Re: -- November 30, 2010 - 14:40

Title: E-Mail Signatur Bruker BioSpin Rheinstetten V2.00

Hi,

accessing your various links causes problems, either I get something like
"The requested URL /task/index.php was not found on this server." or there is
some security issue.

In any case, I have implemented the average variance method as discussed and also
changed the export functionality. Doing more changes in the export area is no problem
if needed. The changes so far include that besides integrals or decay rates also the
corresponding errors are shown in a further table/section. Concerning the fit parameter
output I have added a column called scale. This value (always the same for a given
confidence value and number of degrees of freedom was multiplied to the error obtained
by fit or MC. You can just do the reverse. Finally, I have added more digits and more
infos. e.g. which method was used to calculate systematic errors.

May I just attach examples to this mail.

One of the next things I should certainly enhance is our manual. I will also attach a copy of
that. The last chapter contains a very short part referring to relax. There, I should certainly
do more. We might also think to describe more details of relax itself just as an advertisement,
what do you think ? If you want to provide some (unformatted) text or other pictures I can
add those. The current PDC version is now 1.1.3 a next version is roughly planned for early
January since I have to switch between projects in between.

Best regards,
Peter





On 11/29/2010 11:08 PM, Edward d'Auvergne wrote:

Hi,

I've converted the scripts to Java for a reference (and to see how
quick I can learn Java ;) which surprisingly wasn't very hard).  These
can be accessed at https://gna.org/task/index.php?7180#comment4.  I'll
take the data you included in the post, and calculate what the error
estimates should be using the 3 different methods and send another
message with the results.

Cheers,

Edward


P.S.  As you mention, the error is the sqrt of the mean variance.


On 29 November 2010 21:09, Neidig Klaus-Peter
<Klaus-Peter.Neidig@xxxxxxxxxxxxxxxxx> wrote:

Hi,

sorry, I didn't find enough time to look at your scripts so far. I'm not a python programmer but the PDC is in
Java which is not so far away from python.

I ran my calculation again with a t1 dataset. 2 Mixing times (0.1s and 0.5s) were replicated. Below there
is a listing of the the peaks, each with pairwise measured intensities and the calculated variance. As you see the
average variance is much higher than the differences. One should finally take the sqrt of the mean variance,
right ?

suppose we have mixing times   10, 10, 10 (3 replicates)
                               20
                               30, 30 (2 replicates)
                             40
                              50

and spectra with 3 peaks.

A:
I would take peak1, then check for the largest difference in intensity in the first 3 replicates and in the 2 replicates.
The largest found difference is then assigned as a systematic error to peak1 at all mixing times.

Is an absolute value is used for finding the maximum difference?  So
say in the mixing time of 10, the intensities are 1, 4, 2 so the max
difference is 3.  And in the 30 has intensities of 0.9 and 3.  So the
error of peak 1 would be 3.  Is this correct?

yes

I think A: and C: should be offered. After implementing this I see my data that the C: produces much larger
errors than A and the errors of the fitted parameters get much larger, sometimes larger than the values itself.
This seems not acceptable.

>From my tests, the errors should be bigger with the A procedure.  This

is strange!  It might be worth seeing if the C procedure
implementation matches that in
https://gna.org/support/download.php?file_id=11440.  I may have also
have made a mistake within the logic of these testing scripts!

If one takes the sqrt of the average variance then indeed method A produces somewhat larger errors.

I think, I offer A (our current method) together with C (your method).

Best regards,
Peter

peak = 0 tm = 0.1 I = 4.6579229E7   I = 4.7092814E7  variance = 6.594238805625E10   diff = 513585.0
peak = 1 tm = 0.1 I = 6.5538757E7   I = 6.6204377E7  variance = 1.107624961E11      diff = 665620.0
peak = 2 tm = 0.1 I = 1.21932973E8  I = 1.23353789E8 variance = 5.04679526464E11    diff = 1420816.0
peak = 3 tm = 0.1 I = 9.6274144E7   I = 9.7964494E7  variance = 7.14320780625E11    diff = 1690350.0
peak = 4 tm = 0.1 I = 1.06222149E8  I = 1.06097448E8 variance = 3.88758485025E9     diff = 124701.0
peak = 5 tm = 0.1 I = 1.10164756E8  I = 1.12050649E8 variance = 8.8914810186225E11  diff = 1885893.0
peak = 6 tm = 0.1 I = 1.15388575E8  I = 1.14537365E8 variance = 1.81139616025E11    diff = 851210.0
peak = 7 tm = 0.1 I = 1.15486414E8  I = 1.14394665E8 variance = 2.9797896975025E11  diff = 1091749.0
peak = 8 tm = 0.1 I = 1.14525583E8  I = 1.14547343E8 variance = 1.183744E8          diff = 21760.0
peak = 9 tm = 0.1 I = 1.03498437E8  I = 1.03430099E8 variance = 1.167520561E9       diff = 68338.0
peak = 10 tm = 0.1 I = 1.07762024E8 I = 1.08701708E8 variance = 2.20751504964E11    diff = 939684.0
peak = 11 tm = 0.1 I = 1.17546981E8 I = 1.19479003E8 variance = 9.33177252121E11    diff = 1932022.0
peak = 12 tm = 0.1 I = 1.20946012E8 I = 1.21216828E8 variance = 1.8335326464E10     diff = 270816.0
peak = 13 tm = 0.1 I = 1.08270684E8 I = 1.07100014E8 variance = 3.42617062225E11    diff = 1170670.0
peak = 14 tm = 0.1 I = 1.17589408E8 I = 1.19154699E8 variance = 6.1253397867025E11  diff = 1565291.0
peak = 15 tm = 0.1 I = 1.06143297E8 I = 1.11806654E8 variance = 8.01840312736225E12 diff = 5663357.0
peak = 16 tm = 0.1 I = 1.26524839E8 I = 1.27556879E8 variance = 2.662766404E11      diff = 1032040.0
peak = 17 tm = 0.1 I = 1.17952859E8 I = 1.19287488E8 variance = 4.4530864191025E11  diff = 1334629.0
peak = 18 tm = 0.1 I = 1.47666938E8 I = 1.4852416E8  variance = 1.83707389321E11    diff = 857222.0
peak = 19 tm = 0.1 I = 1.23776848E8 I = 1.22882896E8 variance = 1.99787544576E11    diff = 893952.0
peak = 20 tm = 0.1 I = 1.30533396E8 I = 1.27649681E8 variance = 2.07895305030625E12 diff = 2883715.0
peak = 21 tm = 0.1 I = 1.6891493E8  I = 1.67411869E8 variance = 5.6479809243025E11  diff = 1503061.0
peak = 22 tm = 0.1 I = 1.35523059E8 I = 1.36722043E8 variance = 3.59390658064E11    diff = 1198984.0
peak = 23 tm = 0.1 I = 1.27802315E8 I = 1.29052997E8 variance = 3.91051366281E11    diff = 1250682.0
peak = 24 tm = 0.1 I = 1.17016675E8 I = 1.18095171E8 variance = 2.90788405504E11    diff = 1078496.0
peak = 25 tm = 0.1 I = 1.29967983E8 I = 1.3044962E8  variance = 5.799354994225E10   diff = 481637.0
peak = 26 tm = 0.1 I = 1.36634823E8 I = 1.35990949E8 variance = 1.03643431969E11    diff = 643874.0
peak = 27 tm = 0.1 I = 1.58302631E8 I = 1.59486024E8 variance = 3.5010474811225E11  diff = 1183393.0
peak = 28 tm = 0.1 I = 1.38726372E8 I = 1.39593108E8 variance = 1.87807823424E11    diff = 866736.0
peak = 29 tm = 0.1 I = 1.42372202E8 I = 1.39627085E8 variance = 1.88391683592225E12 diff = 2745117.0
peak = 30 tm = 0.1 I = 1.5055807E8  I = 1.50011046E8 variance = 7.4808814144E10     diff = 547024.0
peak = 31 tm = 0.1 I = 1.32578855E8 I = 1.31810056E8 variance = 1.4776297560025E11  diff = 768799.0
peak = 32 tm = 0.1 I = 1.25931036E8 I = 1.27087384E8 variance = 3.34285174276E11    diff = 1156348.0
peak = 33 tm = 0.1 I = 1.29676769E8 I = 1.26021573E8 variance = 3.340114449604E12   diff = 3655196.0
peak = 34 tm = 0.1 I = 1.88839431E8 I = 1.94279364E8 variance = 7.39821776112225E12 diff = 5439933.0
peak = 35 tm = 0.1 I = 1.47419506E8 I = 1.47923225E8 variance = 6.343320774025E10   diff = 503719.0
peak = 36 tm = 0.1 I = 1.46650015E8 I = 1.50163517E8 variance = 3.086174076001E12   diff = 3513502.0
peak = 37 tm = 0.1 I = 1.58540567E8 I = 1.60266729E8 variance = 7.44908812561E11    diff = 1726162.0
peak = 38 tm = 0.1 I = 1.65899251E8 I = 1.65095264E8 variance = 1.6159877404225E11  diff = 803987.0
peak = 39 tm = 0.1 I = 1.95564053E8 I = 1.95696906E8 variance = 4.41247990225E9     diff = 132853.0
peak = 40 tm = 0.1 I = 1.63186285E8 I = 1.6658136E8  variance = 2.88163356390625E12 diff = 3395075.0
peak = 41 tm = 0.1 I = 1.55029756E8 I = 1.53590916E8 variance = 5.175651364E11      diff = 1438840.0
peak = 42 tm = 0.1 I = 1.4958378E8  I = 1.47708405E8 variance = 8.7925784765625E11  diff = 1875375.0
peak = 43 tm = 0.1 I = 1.6560712E8  I = 1.64228419E8 variance = 4.7520411185025E11  diff = 1378701.0
peak = 44 tm = 0.1 I = 1.50697528E8 I = 1.51946572E8 variance = 3.90027728484E11    diff = 1249044.0
peak = 45 tm = 0.1 I = 1.49555131E8 I = 1.49561168E8 variance = 9111342.25          diff = 6037.0
peak = 46 tm = 0.1 I = 1.58015972E8 I = 1.57904736E8 variance = 3.093361924E9       diff = 111236.0
peak = 47 tm = 0.1 I = 1.97131421E8 I = 1.96490618E8 variance = 1.0265712120225E11  diff = 640803.0
peak = 48 tm = 0.1 I = 1.82176188E8 I = 1.81782509E8 variance = 3.874578876025E10   diff = 393679.0
peak = 49 tm = 0.1 I = 1.5198114E8  I = 1.52700081E8 variance = 1.2921904037025E11  diff = 718941.0
peak = 50 tm = 0.1 I = 1.61473483E8 I = 1.63244378E8 variance = 7.8401727525625E11  diff = 1770895.0
peak = 51 tm = 0.1 I = 1.48631233E8 I = 1.46815888E8 variance = 8.2386936725625E11  diff = 1815345.0
peak = 52 tm = 0.1 I = 1.81950724E8 I = 1.83639051E8 variance = 7.1261201473225E11  diff = 1688327.0
peak = 53 tm = 0.1 I = 1.69073538E8 I = 1.67487239E8 variance = 6.2908612935025E11  diff = 1586299.0
peak = 54 tm = 0.1 I = 1.61282534E8 I = 1.59685797E8 variance = 6.3739226179225E11  diff = 1596737.0
peak = 55 tm = 0.1 I = 1.5709911E8  I = 1.5600867E8  variance = 2.972648484E11      diff = 1090440.0
peak = 56 tm = 0.1 I = 1.6611418E8  I = 1.67053174E8 variance = 2.20427433009E11    diff = 938994.0
peak = 57 tm = 0.1 I = 1.46584627E8 I = 1.50749529E8 variance = 4.336602167401E12   diff = 4164902.0
peak = 58 tm = 0.1 I = 1.70725817E8 I = 1.71664068E8 variance = 2.2007873475025E11  diff = 938251.0
peak = 59 tm = 0.1 I = 1.64853593E8 I = 1.63313105E8 variance = 5.93275819536E11    diff = 1540488.0
peak = 60 tm = 0.1 I = 1.51200708E8 I = 1.5158809E8  variance = 3.7516203481E10     diff = 387382.0
peak = 61 tm = 0.1 I = 1.9012644E8  I = 1.89307384E8 variance = 1.67713182784E11    diff = 819056.0
peak = 62 tm = 0.1 I = 1.75656082E8 I = 1.73752539E8 variance = 9.0586898821225E11  diff = 1903543.0
peak = 63 tm = 0.1 I = 1.63517301E8 I = 1.63740568E8 variance = 1.246203832225E10   diff = 223267.0
peak = 64 tm = 0.1 I = 1.85905154E8 I = 1.86077342E8 variance = 7.412176836E9       diff = 172188.0
peak = 65 tm = 0.1 I = 1.84562498E8 I = 1.90140009E8 variance = 7.77715723878025E12 diff = 5577511.0
peak = 66 tm = 0.1 I = 2.0236154E8  I = 2.04490091E8 variance = 1.13268233990025E12 diff = 2128551.0
peak = 67 tm = 0.1 I = 2.02161335E8 I = 2.0267724E8  variance = 6.653949225625E10   diff = 515905.0
peak = 68 tm = 0.1 I = 2.30185994E8 I = 2.31846663E8 variance = 6.8945538189025E11  diff = 1660669.0
peak = 69 tm = 0.1 I = 3.79864243E8 I = 3.79113005E8 variance = 1.41089633161E11    diff = 751238.0

peak = 0 tm = 0.5 I = 1.9563653E7   I = 1.9746012E7  variance = 8.31370122025E9     diff = 182359.0
peak = 1 tm = 0.5 I = 3.0312041E7   I = 3.0297906E7  variance = 4.994955625E7       diff = 14135.0
peak = 2 tm = 0.5 I = 4.8577923E7   I = 4.9077995E7  variance = 6.2518001296E10     diff = 500072.0
peak = 3 tm = 0.5 I = 4.1269809E7   I = 3.9238878E7  variance = 1.03117018169025E12 diff = 2030931.0
peak = 4 tm = 0.5 I = 4.3359729E7   I = 4.1922537E7  variance = 5.16380211216E11    diff = 1437192.0
peak = 5 tm = 0.5 I = 4.1514679E7   I = 4.0799801E7  variance = 1.27762638721E11    diff = 714878.0
peak = 6 tm = 0.5 I = 4.5743324E7   I = 4.7463749E7  variance = 7.3996554515625E11  diff = 1720425.0
peak = 7 tm = 0.5 I = 4.6234985E7   I = 4.586273E7   variance = 3.464344625625E10   diff = 372255.0
peak = 8 tm = 0.5 I = 4.6488924E7   I = 4.6747152E7  variance = 1.6670424996E10     diff = 258228.0
peak = 9 tm = 0.5 I = 4.0829824E7   I = 4.1911615E7  variance = 2.9256794192025E11  diff = 1081791.0
peak = 10 tm = 0.5 I = 6.7062951E7  I = 6.8482726E7  variance = 5.0394026265625E11  diff = 1419775.0
peak = 11 tm = 0.5 I = 4.8402696E7  I = 4.8185607E7  variance = 1.178190848025E10   diff = 217089.0
peak = 12 tm = 0.5 I = 5.1163711E7  I = 5.2797973E7  variance = 6.67703071161E11    diff = 1634262.0
peak = 13 tm = 0.5 I = 4.323635E7   I = 4.4260399E7  variance = 2.6216908860025E11  diff = 1024049.0
peak = 14 tm = 0.5 I = 4.656801E7   I = 4.7185417E7  variance = 9.529785091225E10   diff = 617407.0
peak = 15 tm = 0.5 I = 4.3503199E7  I = 4.3946518E7  variance = 4.913293394025E10   diff = 443319.0
peak = 16 tm = 0.5 I = 5.2497166E7  I = 5.2595045E7  variance = 2.39507466025E9     diff = 97879.0
peak = 17 tm = 0.5 I = 4.5800415E7  I = 4.5733428E7  variance = 1.12181454225E9     diff = 66987.0
peak = 18 tm = 0.5 I = 5.7608294E7  I = 5.8646397E7  variance = 2.6941445965225E11  diff = 1038103.0
peak = 19 tm = 0.5 I = 4.8516943E7  I = 4.9073731E7  variance = 7.7503219236E10     diff = 556788.0
peak = 20 tm = 0.5 I = 5.3655693E7  I = 5.3809611E7  variance = 5.922687681E9       diff = 153918.0
peak = 21 tm = 0.5 I = 6.8565235E7  I = 6.9031018E7  variance = 5.423845077225E10   diff = 465783.0
peak = 22 tm = 0.5 I = 5.1375755E7  I = 5.2188109E7  variance = 1.64979755329E11    diff = 812354.0
peak = 23 tm = 0.5 I = 5.1810263E7  I = 5.2344521E7  variance = 7.1357902641E10     diff = 534258.0
peak = 24 tm = 0.5 I = 4.6199502E7  I = 4.6016621E7  variance = 8.36136504025E9     diff = 182881.0
peak = 25 tm = 0.5 I = 5.39143E7    I = 5.3985173E7  variance = 1.25574553225E9     diff = 70873.0
peak = 26 tm = 0.5 I = 5.2627948E7  I = 5.2676455E7  variance = 5.8823226225E8      diff = 48507.0
peak = 27 tm = 0.5 I = 6.3678183E7  I = 6.4471977E7  variance = 1.57527228609E11    diff = 793794.0
peak = 28 tm = 0.5 I = 5.7015817E7  I = 5.6609499E7  variance = 4.1273579281E10     diff = 406318.0
peak = 29 tm = 0.5 I = 6.051052E7   I = 6.1354983E7  variance = 1.7827943959225E11  diff = 844463.0
peak = 30 tm = 0.5 I = 6.0634749E7  I = 6.1111522E7  variance = 5.682812338225E10   diff = 476773.0
peak = 31 tm = 0.5 I = 5.1288385E7  I = 5.2392778E7  variance = 3.0492097461225E11  diff = 1104393.0
peak = 32 tm = 0.5 I = 4.9933573E7  I = 4.9808151E7  variance = 3.932669521E9       diff = 125422.0
peak = 33 tm = 0.5 I = 5.13737E7    I = 5.2088949E7  variance = 1.2789528300025E11  diff = 715249.0
peak = 34 tm = 0.5 I = 8.3226525E7  I = 8.1710722E7  variance = 5.7441468370225E11  diff = 1515803.0
peak = 35 tm = 0.5 I = 6.2873606E7  I = 6.2786605E7  variance = 1.89229350025E9     diff = 87001.0
peak = 36 tm = 0.5 I = 5.7373548E7  I = 5.567159E7   variance = 7.24165258441E11    diff = 1701958.0
peak = 37 tm = 0.5 I = 6.3317661E7  I = 6.405389E7   variance = 1.3550828511025E11  diff = 736229.0
peak = 38 tm = 0.5 I = 6.7781756E7  I = 6.7018349E7  variance = 1.4569756191225E11  diff = 763407.0
peak = 39 tm = 0.5 I = 8.7420968E7  I = 8.8893101E7  variance = 5.4179389242225E11  diff = 1472133.0
peak = 40 tm = 0.5 I = 6.3010012E7  I = 6.4053853E7  variance = 2.7240100832025E11  diff = 1043841.0
peak = 41 tm = 0.5 I = 6.4045596E7  I = 6.3158976E7  variance = 1.965237561E11      diff = 886620.0
peak = 42 tm = 0.5 I = 5.9510986E7  I = 6.117577E7   variance = 6.92876441664E11    diff = 1664784.0
peak = 43 tm = 0.5 I = 7.4016447E7  I = 7.463353E7   variance = 9.519785722225E10   diff = 617083.0
peak = 44 tm = 0.5 I = 5.7766643E7  I = 5.8410938E7  variance = 1.0377901175625E11  diff = 644295.0
peak = 45 tm = 0.5 I = 6.0520977E7  I = 6.0785249E7  variance = 1.7459922496E10     diff = 264272.0
peak = 46 tm = 0.5 I = 6.4723785E7  I = 6.516751E7   variance = 4.922296890625E10   diff = 443725.0
peak = 47 tm = 0.5 I = 7.9676985E7  I = 8.0747732E7  variance = 2.8662478450225E11  diff = 1070747.0
peak = 48 tm = 0.5 I = 7.2206981E7  I = 7.1441266E7  variance = 1.4657986530625E11  diff = 765715.0
peak = 49 tm = 0.5 I = 6.3133692E7  I = 6.4204513E7  variance = 2.8666440351025E11  diff = 1070821.0
peak = 50 tm = 0.5 I = 8.4545481E7  I = 8.489639E7   variance = 3.078428157025E10   diff = 350909.0
peak = 51 tm = 0.5 I = 5.723598E7   I = 5.7096426E7  variance = 4.868829729E9       diff = 139554.0
peak = 52 tm = 0.5 I = 7.668595E7   I = 7.668635E7   variance = 40000.0             diff = 400.0
peak = 53 tm = 0.5 I = 6.5137953E7  I = 6.4910564E7  variance = 1.292643933025E10   diff = 227389.0
peak = 54 tm = 0.5 I = 6.454268E7   I = 6.4903073E7  variance = 3.247077861225E10   diff = 360393.0
peak = 55 tm = 0.5 I = 6.6980952E7  I = 6.6344623E7  variance = 1.0122864906025E11  diff = 636329.0
peak = 56 tm = 0.5 I = 6.8266768E7  I = 6.8204704E7  variance = 9.62985024E8        diff = 62064.0
peak = 57 tm = 0.5 I = 6.0170695E7  I = 6.1619711E7  variance = 5.24911842064E11    diff = 1449016.0
peak = 58 tm = 0.5 I = 7.5589849E7  I = 7.6549623E7  variance = 2.30291532769E11    diff = 959774.0
peak = 59 tm = 0.5 I = 7.0466565E7  I = 7.2501426E7  variance = 1.03516482233025E12 diff = 2034861.0
peak = 60 tm = 0.5 I = 6.2742003E7  I = 6.298303E70  variance = 1.452350368225E10   diff = 241027.0
peak = 61 tm = 0.5 I = 7.5699056E7  I = 7.5756423E7  variance = 8.2274317225E8      diff = 57367.0
peak = 62 tm = 0.5 I = 7.2902312E7  I = 7.2526609E7  variance = 3.528818605225E10   diff = 375703.0
peak = 63 tm = 0.5 I = 7.0063736E7  I = 7.0482549E7  variance = 4.385108224225E10   diff = 418813.0
peak = 64 tm = 0.5 I = 7.5061455E7  I = 7.4535024E7  variance = 6.928239944025E10   diff = 526431.0
peak = 65 tm = 0.5 I = 8.1217506E7  I = 8.1240784E7  variance = 1.35466321E8        diff = 23278.0
peak = 66 tm = 0.5 I = 9.581976E7   I = 9.6013079E7  variance = 9.34305894025E9     diff = 193319.0
peak = 67 tm = 0.5 I = 7.9184293E7  I = 7.9308447E7  variance = 3.853553929E9       diff = 124154.0
peak = 68 tm = 0.5 I = 9.6049008E7  I = 9.7593757E7  variance = 5.9656236825025E11  diff = 1544749.0
peak = 69 tm = 0.5 I = 2.78284758E8 I = 2.78155671E8 variance = 4.16586339225E9     diff = 129087.0

                                                    totalvariance = 7.421424743656775E13
                                                    number of calculated Variances = 140
                                                    mean variance = 5.3010176740405536E11
                                                    sqrt(mean var) = 728080.8797132743

.

--

Bruker BioSpin

---

Dr. Klaus-Peter Neidig Head of Analysis Group NMR Software Development
Bruker BioSpin GmbH Silberstreifen 4 76287 Rheinstetten Germany	Phone: +49 721 5161-6447  Fax:     +49 721 5161-6480	peter.neidig@xxxxxxxxxxxxxxxxx   www.bruker-biospin.com
Bruker BioSpin GmbH: Sitz der Gesellschaft/Registered Office: Rheinstetten, HRB 102368 Amtsgericht Mannheim Geschäftsführer/Managing Directors: Joerg Laukien, Dr. Bernd Gewiese, Dr. Dieter Schmalbein, Dr. Gerhard Roth Diese E-Mail und alle Anlagen können Betriebs- oder Geschäftsgeheimnisse, oder sonstige vertrauliche Informationen enthalten. Sollten Sie diese E-Mail irrtümlich erhalten haben, ist Ihnen eine Kenntnisnahme des Inhalts, eine Vervielfältigung oder Weitergabe der E-Mail und aller Anlagen ausdrücklich untersagt. Bitte benachrichtigen Sie den Absender und löschen/vernichten Sie die empfangene E-Mail und alle Anlagen. Vielen Dank. This message and any attachments may contain trade secrets or privileged, undisclosed or otherwise confidential information. If you have received this e-mail in error, you are hereby notified that any review, copying or distribution of it and its attachments is strictly prohibited. Please inform the sender immediately and delete/destroy the original message and any copies. Thank you.

Attachment: Manual1.1.3.pdf
Description: Adobe PDF document

Project:        Dynamic method/Rex
Date:           Tuesday, November 30, 2010 2:23:28 PM
User:           neidig
Computer:       moertel2


SECTION:         sample information 
sample name:     ubiquitine
Description/Title:       standard demo sample
Origin:  in-house
Date of preparation:     06 / 2005
Solvent:         90% H2O + 10% D2O
pH:      7.0
Sample tube:     normal 
Tube diameter (mm):      3
Concentration (mM):      10.00
weight (Daltons):        8900
correlation time (ns):   12.40
Labelling:       15N    
AminoAcid storage:       FASTA file 
AminoAcid file:  E:\data\dynamic\nmr\sample_ber\ubi_fasta_.txt
         0   M Q I F V K T L T G 
         10  K T I T L E V E P S 
         20  D T I E N V K A K T 
         30  Q D K E G I P P D Q 
         40  Q R L I F A G K Q L 
         50  E D G R T L S D Y N 
         60  I Q K E S T L H L V 
         70  L R L R G G 


SECTION:         relevant parameters
Proton frequency[MHz]:   600.130
X nucleus frequency[MHz]:        60.811
Total mixing time[s]:    0.040


SECTION:         original integrals
Rf field [1/s]:        0.00000000             50.00000000            
100.00000000            150.00000000            200.00000000            
200.00000000            250.00000000            400.00000000            
600.00000000            600.00000000            800.00000000           
1000.00000000
Peak name                     I0                      I1                      
I2                      I3                      I4                      I5    
                  I6                      I7                      I8          
            I9                     I10                     I11
    Gln [2]       208586807.00000000      150445402.00000000      
149125139.00000000      149436601.00000000      148018536.00000000      
147205653.00000000      149232876.00000000      150656319.00000000      
146905817.00000000      149568744.00000000      146462739.00000000      
148343624.00000000
    Ile [3]       201396024.00000000      143526221.00000000      
143243866.00000000      142837211.00000000      143517830.00000000      
141547045.00000000      141862110.00000000      143104657.00000000      
145671666.00000000      143721734.00000000      141929418.00000000      
145331347.00000000
    Phe [4]       165289557.00000000      117542163.00000000      
119719567.00000000      119142443.00000000      118830661.00000000      
118030256.00000000      119282008.00000000      117841611.00000000      
115911235.00000000      116850745.00000000      120018462.00000000      
118302300.00000000
    Val [5]       191157193.00000000      136666414.00000000      
135989684.00000000      137017141.00000000      137448437.00000000      
137283268.00000000      136897559.00000000      137178354.00000000      
136770396.00000000      137271857.00000000      137519116.00000000      
137550161.00000000
    Lys [6]       202187629.00000000      142364715.00000000      
139539072.00000000      137711536.00000000      139812492.00000000      
140457957.00000000      136334159.00000000      136912934.00000000      
140044106.00000000      141643736.00000000      139279252.00000000      
138108591.00000000
    Thr [7]       226328363.00000000      161193126.00000000      
165061983.00000000      163977062.00000000      164606314.00000000      
165338088.00000000      165291642.00000000      163459211.00000000      
165423855.00000000      165305020.00000000      163816092.00000000      
164290382.00000000
    Leu [8]       199634824.00000000      131395358.00000000      
130622896.00000000      129417221.00000000      130631805.00000000      
129198752.00000000      131360805.00000000      129147304.00000000      
128216140.00000000      129207752.00000000      128293791.00000000      
129197579.00000000
    Thr [9]       152781292.00000000      83826028.00000000       
81930875.00000000       81573436.00000000       81678884.00000000       
82757358.00000000       81085633.00000000       82788047.00000000       
82456619.00000000       82622130.00000000       81640780.00000000       
80646317.00000000
   Gly [10]       306874825.00000000      221542292.00000000      
221455125.00000000      222983037.00000000      223805691.00000000      
220753706.00000000      219920078.00000000      216926918.00000000      
216696795.00000000      218809181.00000000      216077761.00000000      
217359352.00000000
   Lys [11]       276997890.00000000      203661568.00000000      
202074137.00000000      201365580.00000000      203935524.00000000      
204307588.00000000      203661967.00000000      202811946.00000000      
203084719.00000000      202191967.00000000      201781404.00000000      
200638157.00000000
   Thr [12]       236556879.00000000      164102868.00000000      
164115824.00000000      165428778.00000000      165939612.00000000      
165380425.00000000      165006361.00000000      166303299.00000000      
164375843.00000000      164620686.00000000      167190407.00000000      
165079971.00000000
   Ile [13]       166612328.00000000      118307852.00000000      
115944533.00000000      115467505.00000000      116864514.00000000      
116888163.00000000      112696431.00000000      113279377.00000000      
118745730.00000000      118013426.00000000      115084992.00000000      
113301856.00000000
   Thr [14]       233687159.00000000      167224159.00000000      
169400695.00000000      167610989.00000000      168255340.00000000      
168641618.00000000      169733752.00000000      167786514.00000000      
167181778.00000000      167858477.00000000      169427730.00000000      
170062442.00000000
   Leu [15]       175126058.00000000      126247241.00000000      
124841548.00000000      125292087.00000000      123259941.00000000      
124330147.00000000      120510714.00000000      123367569.00000000      
125049823.00000000      123655907.00000000      121968541.00000000      
121876290.00000000
   Glu [16]       251910002.00000000      188195909.00000000      
182384141.00000000      183116113.00000000      182077911.00000000      
185623312.00000000      186302643.00000000      181167909.00000000      
181424533.00000000      183978823.00000000      179315147.00000000      
183996991.00000000
   Val [17]       218512362.00000000      156346577.00000000      
156239365.00000000      156433710.00000000      156470384.00000000      
156402976.00000000      157178474.00000000      156756743.00000000      
156902763.00000000      155941747.00000000      156370710.00000000      
156557306.00000000
   Glu [18]       187478987.00000000      133857917.00000000      
134329678.00000000      132804509.00000000      134724337.00000000      
131442581.00000000      133221759.00000000      133546882.00000000      
133723233.00000000      132255720.00000000      133964750.00000000      
132909546.00000000
   Ser [20]       219228836.00000000      161846879.00000000      
158893599.00000000      153334810.00000000      159923492.00000000      
159903139.00000000      158106140.00000000      155051210.00000000      
157761069.00000000      158110509.00000000      154240103.00000000      
152067354.00000000
   Asp [21]       286413465.00000000      205443427.00000000      
204948869.00000000      201234618.00000000      201168835.00000000      
199323866.00000000      202914619.00000000      206855333.00000000      
200874239.00000000      202185667.00000000      198752696.00000000      
200978057.00000000
   Thr [22]       185082569.00000000      131499723.00000000      
131397516.00000000      130119871.00000000      130172822.00000000      
130418384.00000000      130753597.00000000      129620376.00000000      
127917098.00000000      129109102.00000000      127986789.00000000      
127047795.00000000
   Ile [23]       157665172.00000000      101257134.00000000      
101994489.00000000      102557574.00000000      102331717.00000000      
102079774.00000000      101457781.00000000      102050919.00000000      
100516347.00000000      101390575.00000000      100230528.00000000      
101392130.00000000
   Asn [25]       196507782.00000000      128679693.00000000      
127623528.00000000      124513010.00000000      126975032.00000000      
126256013.00000000      127645589.00000000      125692285.00000000      
125288757.00000000      125683363.00000000      125329180.00000000      
126288101.00000000
   Val [26]       251910002.00000000      188195909.00000000      
182384141.00000000      183116113.00000000      182077911.00000000      
185623312.00000000      186302643.00000000      181167909.00000000      
181424533.00000000      183978823.00000000      179315147.00000000      
183996991.00000000
   Lys [27]       165730602.00000000      115019221.00000000      
115488147.00000000      114753581.00000000      116264735.00000000      
115028975.00000000      116184964.00000000      115936075.00000000      
114993116.00000000      115183934.00000000      114814686.00000000      
115586833.00000000
   Ala [28]       196522984.00000000      144514911.00000000      
142783502.00000000      142401823.00000000      139876847.00000000      
140131007.00000000      138841089.00000000      144206967.00000000      
143953640.00000000      139487171.00000000      141864456.00000000      
142131104.00000000
   Lys [29]       168332885.00000000      121070840.00000000      
118367285.00000000      120441633.00000000      121220903.00000000      
121306986.00000000      121764517.00000000      120389457.00000000      
120075165.00000000      119838135.00000000      119985531.00000000      
119956373.00000000
   Thr [30]       195637489.00000000      137958177.00000000      
137965802.00000000      135119637.00000000      139302519.00000000      
140676156.00000000      138947882.00000000      136220217.00000000      
137348124.00000000      138022710.00000000      137914828.00000000      
135342304.00000000
   Gln [31]       220849994.00000000      155003636.00000000      
155705951.00000000      156160615.00000000      153307332.00000000      
154539682.00000000      152613769.00000000      154777101.00000000      
152324916.00000000      153213225.00000000      153915012.00000000      
151543911.00000000
   Asp [32]       216770762.00000000      157752412.00000000      
157770569.00000000      159611150.00000000      158252724.00000000      
157503383.00000000      158020198.00000000      158406227.00000000      
158644970.00000000      159694011.00000000      155240713.00000000      
157859965.00000000
   Lys [33]       220530740.00000000      161953060.00000000      
161943551.00000000      163270360.00000000      162709554.00000000      
163829110.00000000      162906031.00000000      163023451.00000000      
161406795.00000000      163229267.00000000      162063405.00000000      
162937754.00000000
   Glu [34]       217170282.00000000      155589631.00000000      
153906583.00000000      155026377.00000000      155206528.00000000      
154690217.00000000      156013139.00000000      154638023.00000000      
154143298.00000000      155425186.00000000      155429415.00000000      
155966160.00000000
   Gly [35]       263827494.00000000      186245233.00000000      
183381841.00000000      186195774.00000000      184940767.00000000      
185201532.00000000      185908545.00000000      185066371.00000000      
181029176.00000000      180702677.00000000      182030293.00000000      
180247568.00000000
   Ile [36]       248976969.00000000      178527312.00000000      
176776494.00000000      178790778.00000000      178332285.00000000      
179710154.00000000      179757221.00000000      178119784.00000000      
176827084.00000000      178042172.00000000      177743679.00000000      
177883895.00000000
   Asp [39]       270959885.00000000      199245810.00000000      
199427169.00000000      197646461.00000000      198668864.00000000      
199034136.00000000      199831514.00000000      199474089.00000000      
199032899.00000000      198147975.00000000      198812398.00000000      
200005235.00000000
   Gln [40]       210763750.00000000      152702760.00000000      
153519832.00000000      152594544.00000000      153002395.00000000      
152932673.00000000      152953624.00000000      153040257.00000000      
152395900.00000000      153194144.00000000      153196062.00000000      
152140613.00000000
   Gln [41]       167022838.00000000      121626594.00000000      
121268381.00000000      123271442.00000000      123409502.00000000      
122546014.00000000      121577732.00000000      123824682.00000000      
121686762.00000000      120570364.00000000      122503726.00000000      
120283480.00000000
   Arg [42]       146693073.00000000      104045502.00000000      
105432702.00000000      104113549.00000000      105613168.00000000      
104369787.00000000      104840208.00000000      102460781.00000000      
104025065.00000000      103760390.00000000      102627322.00000000      
101892202.00000000
   Leu [43]       131777634.00000000      95405120.00000000       
93786085.00000000       97064416.00000000       91439127.00000000       
93371113.00000000       95305123.00000000       96449252.00000000       
95861007.00000000       94334139.00000000       94344443.00000000       
94778441.00000000
   Ile [44]       151694161.00000000      109494503.00000000      
106928893.00000000      107900720.00000000      109393932.00000000      
108329738.00000000      108177561.00000000      106940598.00000000      
108292059.00000000      108028555.00000000      106575891.00000000      
107132479.00000000
   Phe [45]       148982513.00000000      105237186.00000000      
104081458.00000000      104122498.00000000      102766089.00000000      
103649127.00000000      101313488.00000000      103517408.00000000      
104459458.00000000      104231127.00000000      101678439.00000000      
102564014.00000000
   Ala [46]       99481861.00000000       58612924.00000000       
52929678.00000000       54111731.00000000       56769012.00000000       
56761002.00000000       49838601.00000000       51063233.00000000       
54150017.00000000       54387717.00000000       57860762.00000000       
55732496.00000000
   Gly [47]       236421714.00000000      170178632.00000000      
164019748.00000000      169111762.00000000      162941295.00000000      
162416461.00000000      168270483.00000000      159392266.00000000      
170751178.00000000      170329559.00000000      165232825.00000000      
161799361.00000000
   Lys [48]       200283647.00000000      147288226.00000000      
148196663.00000000      147482055.00000000      146203477.00000000      
144914626.00000000      149847752.00000000      144670380.00000000      
145218071.00000000      148338959.00000000      144833954.00000000      
145046861.00000000
   Gln [49]       212416760.00000000      157285696.00000000      
156116335.00000000      156898308.00000000      153738208.00000000      
151111557.00000000      152715419.00000000      154900571.00000000      
153889382.00000000      154103512.00000000      153761114.00000000      
153874211.00000000
   Leu [50]       161715525.00000000      111926268.00000000      
111340662.00000000      110412608.00000000      112691144.00000000      
112609708.00000000      109377657.00000000      111571102.00000000      
111519155.00000000      110951439.00000000      110455125.00000000      
108707629.00000000
   Glu [51]       168321313.00000000      119792172.00000000      
119048797.00000000      121104965.00000000      118324511.00000000      
118533537.00000000      119324615.00000000      120219557.00000000      
117475209.00000000      117646977.00000000      118050121.00000000      
117908589.00000000
   Asp [52]       215025082.00000000      156143413.00000000      
156303761.00000000      157433661.00000000      156677711.00000000      
157007656.00000000      155981893.00000000      156415309.00000000      
158449416.00000000      157368896.00000000      155541895.00000000      
158391162.00000000
   Arg [54]       173266176.00000000      126713204.00000000      
126305570.00000000      125874437.00000000      125618585.00000000      
125618780.00000000      126833206.00000000      125619875.00000000      
126137265.00000000      127450888.00000000      126305085.00000000      
126364229.00000000
   Thr [55]       146396063.00000000      103853409.00000000      
101862650.00000000      104482387.00000000      100809056.00000000      
101757170.00000000      102079612.00000000      101884401.00000000      
98938027.00000000       101780705.00000000      99215288.00000000       
100082015.00000000
   Leu [56]       195565285.00000000      135731282.00000000      
134938632.00000000      134960964.00000000      135756176.00000000      
136509268.00000000      134919568.00000000      136282426.00000000      
135939438.00000000      135093412.00000000      136396875.00000000      
135469269.00000000
   Ser [57]       259585934.00000000      187479153.00000000      
188799536.00000000      186544534.00000000      187439623.00000000      
188009169.00000000      186781423.00000000      185767736.00000000      
188238840.00000000      187197361.00000000      185742699.00000000      
188224504.00000000
   Asp [58]       228516777.00000000      162464043.00000000      
163109728.00000000      162097124.00000000      158887297.00000000      
159678577.00000000      158589647.00000000      161996883.00000000      
160495253.00000000      160538519.00000000      161255238.00000000      
160621357.00000000
   Tyr [59]       195259887.00000000      141245754.00000000      
142173929.00000000      141947326.00000000      142623135.00000000      
142014123.00000000      143023372.00000000      141793902.00000000      
142759679.00000000      142387853.00000000      142140030.00000000      
142191595.00000000
   Asn [60]       265010935.00000000      190229962.00000000      
191214151.00000000      191484085.00000000      192460079.00000000      
192457291.00000000      192381611.00000000      191873641.00000000      
191825914.00000000      192093772.00000000      192198867.00000000      
192310722.00000000
   Ile [61]       164963284.00000000      120057677.00000000      
120606921.00000000      119848235.00000000      120285398.00000000      
120836213.00000000      119791092.00000000      119461540.00000000      
119341340.00000000      119963960.00000000      117990736.00000000      
118989711.00000000
   Gln [62]       213908880.00000000      159503881.00000000      
158192946.00000000      157791793.00000000      156584740.00000000      
156354842.00000000      152591899.00000000      158545209.00000000      
157389441.00000000      156689573.00000000      155225353.00000000      
154588715.00000000
   Lys [63]       318024725.00000000      223881428.00000000      
223497936.00000000      225729289.00000000      226469149.00000000      
224844196.00000000      225895842.00000000      225275162.00000000      
225581238.00000000      223792894.00000000      223242343.00000000      
226122666.00000000
   Glu [64]       167324206.00000000      115727932.00000000      
115519282.00000000      116645196.00000000      116636652.00000000      
117964686.00000000      118052512.00000000      115665829.00000000      
116571461.00000000      116547387.00000000      116841419.00000000      
116565661.00000000
   Ser [65]       227688286.00000000      165554766.00000000      
165402091.00000000      166237733.00000000      165531201.00000000      
166478414.00000000      166303500.00000000      166070544.00000000      
165994540.00000000      166775204.00000000      165980203.00000000      
166803577.00000000
   Thr [66]       221159762.00000000      157831079.00000000      
159401155.00000000      159573891.00000000      158665892.00000000      
161030696.00000000      158966977.00000000      159288255.00000000      
160727043.00000000      158689831.00000000      160325010.00000000      
159681833.00000000
   Leu [67]       159392397.00000000      112654356.00000000      
110656370.00000000      108020930.00000000      110361721.00000000      
111330265.00000000      107722911.00000000      107888451.00000000      
112869818.00000000      111236030.00000000      108915815.00000000      
107683262.00000000
   His [68]       152696561.00000000      110042935.00000000      
110417968.00000000      110370098.00000000      111530075.00000000      
110750518.00000000      110589532.00000000      111143658.00000000      
110884565.00000000      109463157.00000000      110433518.00000000      
109874764.00000000
   Leu [69]       199977959.00000000      142383299.00000000      
143302639.00000000      145041822.00000000      139357105.00000000      
139446710.00000000      141479083.00000000      144070942.00000000      
140996590.00000000      141993837.00000000      140439991.00000000      
140201949.00000000
   Val [70]       155138980.00000000      107019474.00000000      
105248471.00000000      105340952.00000000      104438405.00000000      
105151295.00000000      103581679.00000000      103547453.00000000      
107929274.00000000      109107798.00000000      104537299.00000000      
103224133.00000000
   Leu [71]       202849305.00000000      144940378.00000000      
148920170.00000000      154026368.00000000      145101795.00000000      
147098872.00000000      145895893.00000000      151036114.00000000      
148579204.00000000      148480748.00000000      144292819.00000000      
148678054.00000000
   Arg [72]       250581289.00000000      179627456.00000000      
181751166.00000000      181050637.00000000      179818664.00000000      
180426885.00000000      181406688.00000000      184251343.00000000      
183516742.00000000      184572681.00000000      181897024.00000000      
179965951.00000000
   Leu [73]       328153249.00000000      258338509.00000000      
254266650.00000000      250766490.00000000      249955643.00000000      
245376027.00000000      244676024.00000000      258048885.00000000      
256105006.00000000      254473568.00000000      253381594.00000000      
254721837.00000000
   Arg [74]       318099487.00000000      231915253.00000000      
231307673.00000000      229985502.00000000      233489444.00000000      
233012040.00000000      233986605.00000000      233876174.00000000      
229703597.00000000      231062085.00000000      230746070.00000000      
229569545.00000000
   Gly [75]       236709644.00000000      155531637.00000000      
156662587.00000000      156490310.00000000      155078319.00000000      
154205058.00000000      154558997.00000000      153437285.00000000      
153884411.00000000      152781485.00000000      153220840.00000000      
153506177.00000000
   Gly [76]       522537985.00000000      487264447.00000000      
486405477.00000000      485823135.00000000      486899267.00000000      
487355643.00000000      487544059.00000000      484542776.00000000      
484707013.00000000      486629405.00000000      485360299.00000000      
487418454.00000000


SECTION:         original integral errors
Rf field [1/s]:        0.00000000             50.00000000            
100.00000000            150.00000000            200.00000000            
200.00000000            250.00000000            400.00000000            
600.00000000            600.00000000            800.00000000           
1000.00000000
Peak name                     I0                      I1                      
I2                      I3                      I4                      I5    
                  I6                      I7                      I8          
            I9                     I10                     I11
    Gln [2]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
    Ile [3]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
    Phe [4]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
    Val [5]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
    Lys [6]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
    Thr [7]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
    Leu [8]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
    Thr [9]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
   Gly [10]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
   Lys [11]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
   Thr [12]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
   Ile [13]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
   Thr [14]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
   Leu [15]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
   Glu [16]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
   Val [17]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
   Glu [18]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
   Ser [20]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
   Asp [21]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
   Thr [22]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
   Ile [23]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
   Asn [25]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
   Val [26]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
   Lys [27]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
   Ala [28]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
   Lys [29]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
   Thr [30]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
   Gln [31]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
   Asp [32]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
   Lys [33]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
   Glu [34]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
   Gly [35]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
   Ile [36]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
   Asp [39]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
   Gln [40]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
   Gln [41]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
   Arg [42]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
   Leu [43]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
   Ile [44]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
   Phe [45]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
   Ala [46]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
   Gly [47]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
   Lys [48]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
   Gln [49]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
   Leu [50]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
   Glu [51]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
   Asp [52]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
   Arg [54]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
   Thr [55]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
   Leu [56]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
   Ser [57]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
   Asp [58]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
   Tyr [59]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
   Asn [60]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
   Ile [61]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
   Gln [62]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
   Lys [63]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
   Glu [64]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
   Ser [65]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
   Thr [66]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
   Leu [67]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
   His [68]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
   Leu [69]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
   Val [70]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
   Leu [71]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
   Arg [72]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
   Leu [73]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
   Arg [74]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
   Gly [75]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473
   Gly [76]       871872.73239883         881035.02155296         
860800.94155609         875384.66035548         841309.03395383         
885133.15848211         886897.13359424         865215.11960745         
876620.11503349         865900.08308258         898827.05638233         
861216.58543473


SECTION:         used decay rates
Rf field [1/s]:        0.00000000             50.00000000            
100.00000000            150.00000000            200.00000000            
200.00000000            250.00000000            400.00000000            
600.00000000            600.00000000            800.00000000           
1000.00000000
Peak name                     I0                      I1                      
I2                      I3                      I4                      I5    
                  I6                      I7                      I8          
            I9                     I10                     I11
    Gln [2]       208586807.00000000           8.16887635              
8.38923706              8.33707665              8.57544465              
8.71311715              8.37118208              8.13385214              
8.76409036              8.31497955              8.83960601              
8.52059822
    Ile [3]       201396024.00000000           8.46888738              
8.51811760              8.58919103              8.47034900              
8.81602757              8.76044272              8.54242521              
8.09795030              8.43485527              8.74858401              
8.15642378
    Phe [4]       165289557.00000000           8.52254309              
8.06366901              8.18447624              8.24998410              
8.41894571              8.15520805              8.45893459              
8.87185360              8.67003475              8.00133115              
8.36139035
    Val [5]       191157193.00000000           8.38882668              
8.51292649              8.32475137              8.24618116              
8.27624122              8.34657970              8.29535391              
8.36981278              8.27831931              8.23332892              
8.22768579
    Lys [6]       202187629.00000000           8.77009856              
9.27128687              9.60087360              9.22234852              
9.10719793              9.85217998              9.74627293              
9.18096767              8.89702798              9.31787994              
9.52889639
    Thr [7]       226328363.00000000           8.48459230              
7.89164551              8.05650816              7.96075578              
7.84986207              7.85688594              8.13558483              
7.83689700              7.85486263              8.08106175              
8.00878486
    Leu [8]       199634824.00000000          10.45697599             
10.60438255             10.83620902             10.60267751             
10.87844714             10.46355109             10.88840433             
11.06930960             10.87670570             11.05417354             
10.87867412
    Thr [9]       152781292.00000000          15.00659697             
15.57828827             15.68759412             15.65529810             
15.32736265             15.83754102             15.31809359             
15.41837775             15.36824681             15.66696357             
15.97335744
   Gly [10]       306874825.00000000           8.14566056              
8.15549888              7.98360567              7.89154259              
8.23480752              8.32939324              8.67198537              
8.69852025              8.45599745              8.77003952              
8.62219861
   Lys [11]       276997890.00000000           7.68875633              
7.88438110              7.97219567              7.65515009              
7.60958116              7.68870735              7.79326784              
7.75966655              7.86980778              7.92062340              
8.06267043
   Thr [12]       236556879.00000000           9.14238018              
9.14040649              8.94119811              8.86411858              
8.94850640              9.00511644              8.80938646              
9.10082877              9.06361819              8.67638394              
8.99396632
   Ile [13]       166612328.00000000           8.55948955              
9.06394529              9.16701441              8.86636152              
8.86130297              9.77429930              9.64531486              
8.46713101              8.62178317              9.24997021              
9.64035439
   Thr [14]       233687159.00000000           8.36620279              
8.04291021              8.30843852              8.21251468              
8.15518585              7.99380622              8.28227181              
8.37253955              8.27155170              8.03892073              
7.94544045
   Leu [15]       175126058.00000000           8.18159579              
8.46151822              8.37145846              8.78026448              
8.56413857              9.34418460              8.75844453              
8.41984510              8.70008203              9.04357238              
9.06248830
   Glu [16]       251910002.00000000           7.28970999              
8.07391903              7.97378600              8.11593027              
7.63381182              7.54248561              8.24119034              
8.20580294              7.85628076              8.49817583              
7.85381211
   Val [17]       218512362.00000000           8.36918498              
8.38633418              8.35525619              8.34939593              
8.36016834              8.23651632              8.30368484              
8.28040800              8.43400172              8.36532638              
8.33551185
   Glu [18]       187478987.00000000           8.42219633              
8.33424270              8.61971450              8.26090068              
8.87741650              8.54129173              8.48035444              
8.44736328              8.72323621              8.40225160              
8.59994946
   Ser [20]       219228836.00000000           7.58663502              
8.04703270              8.93730666              7.88551429              
7.88869617              8.17123795              8.65901620              
8.22586076              8.17054712              8.79013997              
9.14481391
   Asp [21]       286413465.00000000           8.30664368              
8.36689800              8.82412419              8.83229795              
9.06263699              8.61627885              8.13541935              
8.86893533              8.70625075              9.13437826              
8.85601789
   Thr [22]       185082569.00000000           8.54493248              
8.56437107              8.80864836              8.79847692              
8.75136058              8.68718578              8.90480127              
9.23549156              9.00360614              9.22187492              
9.40596725
   Ile [23]       157665172.00000000          11.07026143             
10.88887094             10.75123204             10.80634890             
10.86797536             11.02077147             10.87504313             
11.25383122             11.03733704             11.32502017             
11.03695363
   Asn [25]       196507782.00000000          10.58439292             
10.79043227             11.40729563             10.91778912             
11.05975847             10.78611115             11.17163240             
11.25202261             11.17340704             11.24395794             
11.05340552
   Val [26]       251910002.00000000           7.28970999              
8.07391903              7.97378600              8.11593027              
7.63381182              7.54248561              8.24119034              
8.20580294              7.85628076              8.49817583              
7.85381211
   Lys [27]       165730602.00000000           9.13160843              
9.02989223              9.18941338              8.86234504              
9.12948843              8.87950380              8.93311572              
9.13728312              9.09583285              9.17610470              
9.00853855
   Ala [28]       196522984.00000000           7.68491747              
7.98624701              8.05316476              8.50042550              
8.45504105              8.68623392              7.73824632              
7.78220220              8.57016896              8.14768312              
8.10073730
   Lys [29]       168332885.00000000           8.23919121              
8.80377755              8.36945538              8.20822379              
8.19047676              8.09636216              8.38028787              
8.44563889              8.49503800              8.46430792              
8.47038397
   Thr [30]       195637489.00000000           8.73282067              
8.73143895              9.25257037              8.49038592              
8.24507295              8.55411219              9.04976455              
8.84361617              8.72112910              8.74067736              
9.21140616
   Gln [31]       220849994.00000000           8.85087840              
8.73786030              8.66496625              9.12597746              
8.92582015              9.23933417              8.88744218              
9.28669665              9.14132831              9.02707827              
9.41520716
   Asp [32]       216770762.00000000           7.94534019              
7.94246290              7.65249635              7.86617812              
7.98483654              7.90293846              7.84194021              
7.80428966              7.63952115              8.34658749              
7.92830141
   Lys [33]       220530740.00000000           7.71826389              
7.71973179              7.51574046              7.60175904              
7.43033058              7.57158895              7.55357585              
7.80273101              7.52203343              7.70123620              
7.56672113
   Glu [34]       217170282.00000000           8.33649462              
8.60839853              8.42716197              8.39812717              
8.48143096              8.26853819              8.48986763              
8.56997698              8.36293147              8.36225124              
8.27606737
   Gly [35]       263827494.00000000           8.70577989              
9.09312290              8.71241973              8.88149656              
8.84627159              8.75101496              8.86452337              
9.41593115              9.46106114              9.27805849              
9.52410435
   Ile [36]       248976969.00000000           8.31547001              
8.56185523              8.27860285              8.34279546              
8.15037752              8.14383075              8.37260326              
8.55470174              8.38349887              8.42544728              
8.40573340
   Asp [39]       270959885.00000000           7.68578739              
7.66304205              7.88727250              7.75828363              
7.71236091              7.61240506              7.65716090              
7.71251629              7.82391710              7.74022819              
7.59068107
   Gln [40]       210763750.00000000           8.05611378              
7.92270201              8.07383683              8.00710658              
8.01850148              8.01507684              8.00092084              
8.10640245              7.97579515              7.97548215              
8.14831648
   Gln [41]       167022838.00000000           7.92937278              
8.00311108              7.59354470              7.56556119              
7.74109934              7.93941824              7.48159618              
7.91700848              8.14742604              7.74972779              
8.20698168
   Arg [42]       146693073.00000000           8.58785356              
8.25674029              8.57150861              8.21398512              
8.51005571              8.39762757              8.97155911              
8.59276464              8.65645416              8.93095679              
9.11067635
   Leu [43]       131777634.00000000           8.07459163              
8.50248534              7.64352676              9.13606097              
8.61334741              8.10080863              7.80247318              
7.95541531              8.35681904              8.35408847              
8.23934858
   Ile [44]       151694161.00000000           8.14980120              
8.74255833              8.51637125              8.17277432              
8.41716724              8.45231087              8.73982184              
8.42586420              8.48677012              8.82522681              
8.69500513
   Phe [45]       148982513.00000000           8.69030549              
8.96637735              8.95652163              9.28433779              
9.07043801              9.64023463              9.10222862              
8.87574756              8.93045321              9.55034155              
9.33354515
   Ala [46]       99481861.00000000           13.22550269             
15.77527809             15.22310811             14.02461781             
14.02814552             17.27963804             16.67276496             
15.20542597             15.09592470             13.54839642             
14.48529845
   Gly [47]       236421714.00000000           8.21921181              
9.14075747              8.37643310              9.30567879              
9.38633377              8.50111079              9.85622221              
8.13524342              8.19704978              8.95653986              
9.48150197
   Lys [48]       200283647.00000000           7.68358022              
7.52986003              7.65070224              7.86838168              
8.08974535              7.25287012              8.13191709              
8.03745116              7.50586695              8.10366638              
8.06694318
   Gln [49]       212416760.00000000           7.51215806              
7.69871819              7.57380796              8.08247465              
8.51329605              8.24935028              7.89416901              
8.05790371              8.02314154              8.07875009              
8.06036843
   Leu [50]       161715525.00000000           9.19996100              
9.33110612              9.54036107              9.02969839              
9.04777111              9.77580340              9.27941748              
9.29106008              9.41865385              9.53073608              
9.92941994
   Glu [51]       168321313.00000000           8.50290972              
8.65853156              8.23042703              8.81109468              
8.76696992              8.60067734              8.41387544              
8.99118515              8.95465775              8.86913604              
8.89912688
   Asp [52]       215025082.00000000           7.99949457              
7.97383455              7.79376281              7.91409456              
7.86150283              8.02536879              7.95599937              
7.63298203              7.80404941              8.09598913              
7.64217499
   Arg [54]       173266176.00000000           7.82256763              
7.90312180              7.98860308              8.03946972              
8.03943091              7.79890292              8.03921299              
7.93645707              7.67744759              7.90321780              
7.89151396
   Thr [55]       146396063.00000000           8.58338333              
9.06725930              8.43242993              9.32718791              
9.09316051              9.01406726              9.06192155              
9.79555112              9.08737903              9.72558984              
9.50814273
   Leu [56]       195565285.00000000           9.13042997              
9.27685412              9.27271703              9.12584523              
8.98754381              9.28038635              9.02912170              
9.09211961              9.24819456              9.00813569              
9.17873612
   Ser [57]       259585934.00000000           8.13550362              
7.96005010              8.26044503              8.14077543              
8.06492668              8.22871819              8.36476594              
8.03440545              8.17310833              8.36813557              
8.03630949
   Asp [58]       228516777.00000000           8.52882316              
8.42966194              8.58534859              9.08536257              
8.96116823              9.13224001              8.60081339              
8.83363160              8.82689306              8.71552978              
8.81399637
   Tyr [59]       195259887.00000000           8.09575289              
7.93200662              7.97188450              7.85314233              
7.96012287              7.78308419              7.99892040              
7.82921937              7.89441829              7.93796817              
7.92890041
   Asn [60]       265010935.00000000           8.28843557              
8.15942700              8.12415978              7.99705847              
7.99742063              8.00725331              8.07335134              
8.07957066              8.04468602              8.03101219              
8.01646704
   Ile [61]       164963284.00000000           7.94376647              
7.82965643              7.98741735              7.89639230              
7.78217277              7.99934006              8.06821123              
8.09337844              7.96328909              8.37792038              
8.16714752
   Gln [62]       213908880.00000000           7.33704689              
7.54336662              7.60684329              7.79881992              
7.83555194              8.44457748              7.48775868              
7.67067200              7.78208810              8.01680446              
8.11954978
   Lys [63]       318024725.00000000           8.77531397              
8.81817381              8.56981716              8.48801008              
8.66803578              8.55137786              8.62016335              
8.58621950              8.78520219              8.84678025              
8.52628773
   Glu [64]       167324206.00000000           9.21728153              
9.26239560              9.01991173              9.02174299              
8.73869938              8.72009353              9.23070086              
9.03571999              9.04088345              8.97789154              
9.03696389
   Ser [65]       227688286.00000000           7.96688686              
7.98995256              7.86396591              7.97044560              
7.82779679              7.85407736              7.88912162              
7.90056577              7.78326763              7.90272512              
7.77901481
   Thr [66]       221159762.00000000           8.43400011              
8.18653333              8.15945660              8.30211655              
7.93225850              8.25472141              8.20424650              
7.97944511              8.29834492              8.04205695              
8.14255134
   Leu [67]       159392397.00000000           8.67611833              
9.12348585              9.72610157              9.19014310              
8.97169809              9.79516941              9.75678088              
8.62834915              8.99286819              9.51984558              
9.80437272
   His [68]       152696561.00000000           8.18955207              
8.10449541              8.11533612              7.85396013              
8.02931511              8.06568134              7.94072775              
7.99907464              8.32161660              8.10097495              
8.22778706
   Leu [69]       199977959.00000000           8.49211114              
8.33121012              8.02962568              9.02918540              
9.01311586              8.65138182              8.19753311              
8.73678624              8.56058751              8.83567171              
8.87808199
   Val [70]       155138980.00000000           9.28276356              
9.69993538              9.67797772              9.89309721              
9.72302856             10.09902224             10.10728424              
9.07113045              8.79962486              9.86943561             
10.18546719
   Leu [71]       202849305.00000000           8.40352230              
7.72632432              6.88348887              8.37569582              
8.03396010              8.23925144              7.37360974              
7.78362968              7.80020142              8.51546658              
7.76700267
   Arg [72]       250581289.00000000           8.32245894              
8.02862108              8.12516551              8.29586135              
8.21144371              8.07604923              7.68706387              
7.78693686              7.64350135              8.00856625              
8.27539257
   Leu [73]       328153249.00000000           5.98024866              
6.37743006              6.72396336              6.80493119              
7.26722210              7.33864343              6.00829195              
6.19732954              6.35709374              6.46460232              
6.33271518
   Arg [74]       318099487.00000000           7.89980425              
7.96538610              8.10869785              7.73068294              
7.78185150              7.67750790              7.68930954              
8.13936042              7.99194364              8.02615861              
8.15395435
   Gly [75]       236709644.00000000          10.49962737             
10.31849735             10.34600420             10.57259965             
10.71377493             10.65645945             10.83855856             
10.76581291             10.94563903             10.87384950             
10.82733630
   Gly [76]       522537985.00000000           1.74726729              
1.79137722              1.82132605              1.76601055              
1.74258875              1.73292540              1.88729908              
1.87882671              1.77987054              1.84515450              
1.73936693


SECTION:         used decay rate errors
Rf field [1/s]:        0.00000000             50.00000000            
100.00000000            150.00000000            200.00000000            
200.00000000            250.00000000            400.00000000            
600.00000000            600.00000000            800.00000000           
1000.00000000
Peak name                     I0                      I1                      
I2                      I3                      I4                      I5    
                  I6                      I7                      I8          
            I9                     I10                     I11
    Gln [2]       871872.73239883              0.05877415              
0.05978854              0.05999602              0.06050234              
0.06380631              0.06082304              0.05777516              
0.06385130              0.05937368              0.06563556              
0.06095416
    Ile [3]       871872.73239883              0.06361404              
0.06308795              0.06444790              0.06172622              
0.06705109              0.06661787              0.06352256              
0.06003153              0.06257740              0.06711215              
0.05985815
    Phe [4]       871872.73239883              0.07811317              
0.07190781              0.07402663              0.07283792              
0.07718930              0.07434552              0.07647337              
0.08180433              0.07886225              0.07329409              
0.07516846
    Val [5]       871872.73239883              0.06624609              
0.06641751              0.06534829              0.06294621              
0.06536299              0.06613026              0.06456753              
0.06584215              0.06443959              0.06562043              
0.06373374
    Lys [6]       871872.73239883              0.06615092              
0.06978158              0.07374702              0.06827295              
0.06954184              0.07689385              0.07456411              
0.06978600              0.06655938              0.07232117              
0.07224396
    Thr [7]       871872.73239883              0.05673509              
0.05116575              0.05303786              0.05095040              
0.05177309              0.05189710              0.05326001              
0.05134317              0.05107383              0.05417618              
0.05209946
    Leu [8]       871872.73239883              0.08367779              
0.08383591              0.08724731              0.08250437              
0.08838298              0.08413756              0.08707742              
0.08980403              0.08700360              0.09126073              
0.08669403
    Thr [9]       871872.73239883              0.17947293              
0.18625742              0.19067092              0.18434755              
0.18580930              0.19538752              0.18240036              
0.18603945              0.18339259              0.19428044              
0.19340676
   Gly [10]       871872.73239883              0.03981153              
0.03926598              0.03868869              0.03718492              
0.04046711              0.04108988              0.04246640              
0.04300019              0.04119425              0.04417826              
0.04203789
   Lys [11]       871872.73239883              0.04113400              
0.04175997              0.04278757              0.03972272              
0.04074969              0.04131284              0.04131669              
0.04145408              0.04182683              0.04320151              
0.04291571
   Thr [12]       871872.73239883              0.05953663              
0.05859501              0.05765885              0.05556101              
0.05815100              0.05868826              0.05616744              
0.05899792              0.05821322              0.05655401              
0.05744953
   Ile [13]       871872.73239883              0.07790596              
0.08232894              0.08444537              0.07891035              
0.08156545              0.09237476              0.08930177              
0.07661817              0.07770120              0.08696034              
0.08896335
   Thr [14]       871872.73239883              0.05401090              
0.05070290              0.05332741              0.05123572              
0.05251570              0.05132428              0.05271513              
0.05388063              0.05265943              0.05213768              
0.04997753
   Leu [15]       871872.73239883              0.07013657              
0.07196220              0.07181940              0.07417799              
0.07439922              0.08302557              0.07532895              
0.07239517              0.07475029              0.08042833              
0.07833615
   Glu [16]       871872.73239883              0.04244032              
0.04725454              0.04706016              0.04685415              
0.04497919              0.04439276              0.04860680              
0.04877164              0.04589722              0.05176538              
0.04571896
   Val [17]       871872.73239883              0.05778692              
0.05704866              0.05742335              0.05590376              
0.05788969              0.05692111              0.05655353              
0.05684926              0.05766850              0.05853369              
0.05664534
   Glu [18]       871872.73239883              0.06787486              
0.06598871              0.06953470              0.06432009              
0.07265061              0.06936185              0.06763117              
0.06789577              0.07005395              0.06859227              
0.06859181
   Ser [20]       871872.73239883              0.05114633              
0.05408029              0.06218267              0.05200343              
0.05376917              0.05618762              0.05933482              
0.05620898              0.05530025              0.06201612              
0.06328482
   Asp [21]       871872.73239883              0.04368491              
0.04340092              0.04685077              0.04568661              
0.04879218              0.04589362              0.04208585              
0.04719014              0.04574559              0.04979545              
0.04655006
   Thr [22]       871872.73239883              0.06998481              
0.06910555              0.07234389              0.07036663              
0.07229947              0.07174139              0.07275089              
0.07680186              0.07379177              0.07798391              
0.07764422
   Ile [23]       871872.73239883              0.11412931              
0.10986866              0.10934342              0.10707072              
0.11176905              0.11399671              0.11008039              
0.11621378              0.11229672              0.11931521              
0.11186401
   Asn [25]       871872.73239883              0.08635413              
0.08711458              0.09483366              0.08705971              
0.09175890              0.08891964              0.09149112              
0.09322265              0.09156143              0.09482279              
0.08992782
   Val [26]       871872.73239883              0.04244032              
0.04725454              0.04706016              0.04685415              
0.04497919              0.04439276              0.04860680              
0.04877164              0.04589722              0.05176538              
0.04571896
   Lys [27]       871872.73239883              0.08485511              
0.08238103              0.08515375              0.07928590              
0.08509882              0.08231930              0.08156584              
0.08463197              0.08345856              0.08654837              
0.08216584
   Ala [28]       871872.73239883              0.05794334              
0.05977847              0.06105105              0.06353087              
0.06526297              0.06755589              0.05774217              
0.05863346              0.06539129              0.06301959              
0.06083525
   Lys [29]       871872.73239883              0.07359300              
0.07860197              0.07469587              0.07108269              
0.07328884              0.07236135              0.07423860              
0.07559929              0.07552264              0.07708739              
0.07498599
   Thr [30]       871872.73239883              0.06800686              
0.06694747              0.07275672              0.06372648              
0.06357277              0.06659203              0.07021810              
0.06884228              0.06711257              0.06901026              
0.07156021
   Gln [31]       871872.73239883              0.06125205              
0.05935838              0.05940950              0.06169345              
0.06209058              0.06491074              0.06082158              
0.06481053              0.06301934              0.06363161              
0.06514962
   Asp [32]       871872.73239883              0.05468369              
0.05383649              0.05204643              0.05243835              
0.05518157              0.05456922              0.05319282              
0.05333837              0.05157554              0.05884203              
0.05373759
   Lys [33]       871872.73239883              0.05190475              
0.05113948              0.05006674              0.04947900              
0.04974460              0.05094386              0.04998950              
0.05241636              0.04976570              0.05245330              
0.04994461
   Glu [34]       871872.73239883              0.05786652              
0.05926652              0.05838680              0.05664874              
0.05928439              0.05754467              0.05846488              
0.05965854              0.05742827              0.05886888              
0.05650091
   Gly [35]       871872.73239883              0.05023682              
0.05220044              0.05006758              0.04993831              
0.05140192              0.05078591              0.05075141              
0.05520191              0.05507192              0.05512670              
0.05533008
   Ile [36]       871872.73239883              0.05031864              
0.05135265              0.04983343              0.04901629              
0.04925533              0.04927235              0.05013642              
0.05192327              0.05024223              0.05182486              
0.05022552
   Asp [39]       871872.73239883              0.04203112              
0.04125589              0.04317886              0.04126259              
0.04233432              0.04173067              0.04135396              
0.04206853              0.04245895              0.04295163              
0.04080307
   Gln [40]       871872.73239883              0.05719325              
0.05520486              0.05710316              0.05509673              
0.05704439              0.05709008              0.05604915              
0.05743601              0.05586536              0.05725496              
0.05712872
   Gln [41]       871872.73239883              0.07079888              
0.07051613              0.06692553              0.06495979              
0.06898662              0.07121830              0.06525448              
0.07043269              0.07233614              0.06978322              
0.07272019
   Arg [42]       871872.73239883              0.08884540              
0.08338236              0.08825721              0.08163797              
0.08813081              0.08682057              0.09264303              
0.08860964              0.08868856              0.09452938              
0.09413830
   Leu [43]       871872.73239883              0.09172887              
0.09620090              0.08549472              0.10353562              
0.09957267              0.09249615              0.08697140              
0.08979412              0.09455772              0.09690019              
0.09261171
   Ile [44]       871872.73239883              0.08058785              
0.08647648              0.08467399              0.07846734              
0.08408552              0.08462890              0.08673699              
0.08365104              0.08370657              0.09006987              
0.08592533
   Phe [45]       871872.73239883              0.08876742              
0.09084336              0.09174644              0.09343066              
0.09390187              0.10151142              0.09287257              
0.09080766              0.09074966              0.10124796              
0.09552893
   Ala [46]       871872.73239883              0.23012126              
0.29143677              0.28008736              0.24146730              
0.25093686              0.34276716              0.31805634              
0.27991416              0.27434923              0.24164997              
0.25733145
   Gly [47]       871872.73239883              0.05224363              
0.05863131              0.05323785              0.05904456              
0.06176451              0.05468512              0.06468060              
0.05142396              0.05148081              0.05886209              
0.06139693
   Lys [48]       871872.73239883              0.05684348              
0.05465713              0.05631500              0.05677409              
0.06067712              0.05328799              0.06015299              
0.05981858              0.05465612              0.06142966              
0.05939168
   Gln [49]       871872.73239883              0.05216705              
0.05291977              0.05245974              0.05528899              
0.06089080              0.05866586              0.05471880              
0.05657575              0.05582852              0.05770420              
0.05594406
   Leu [50]       871872.73239883              0.08777588              
0.08794991              0.09147070              0.08315299              
0.08623892              0.09519052              0.08764241              
0.08856188              0.08934055              0.09303378              
0.09515178
   Glu [51]       871872.73239883              0.07648934              
0.07701366              0.07319019              0.07751018              
0.07967434              0.07791787              0.07460724              
0.08167365              0.08059309              0.08167439              
0.07968590
   Asp [52]       871872.73239883              0.05558267              
0.05453228              0.05363466              0.05325100              
0.05459222              0.05604583              0.05456607              
0.05235661              0.05334051              0.05715226              
0.05183455
   Arg [54]       871872.73239883              0.06713972              
0.06695216              0.06857411              0.06734710              
0.06960940              0.06718730              0.06857379              
0.06809630              0.06490925              0.06888181              
0.06685462
   Thr [55]       871872.73239883              0.08896865              
0.09374055              0.08667979              0.09562866              
0.09585956              0.09494994              0.09399317              
0.10457580              0.09437170              0.10544122              
0.09950296
   Leu [56]       871872.73239883              0.07189836              
0.07219869              0.07298199              0.06966857              
0.07072154              0.07371159              0.07004504              
0.07127912              0.07220654              0.07167050              
0.07127025
   Ser [57]       871872.73239883              0.04699268              
0.04507699              0.04766906              0.04563693              
0.04664113              0.04785932              0.04803248              
0.04613187              0.04672065              0.04929235              
0.04561332
   Asp [58]       871872.73239883              0.05655154              
0.05489532              0.05676789              0.05929479              
0.06030287              0.06182459              0.05645341              
0.05885482              0.05831709              0.05887064              
0.05800228
   Tyr [59]       871872.73239883              0.06210325              
0.05967255              0.06069606              0.05809950              
0.06103117              0.05947373              0.06048124              
0.05944231              0.05955964              0.06144879              
0.05966304
   Asn [60]       871872.73239883              0.04708665              
0.04549541              0.04575792              0.04375232              
0.04522301              0.04535014              0.04506458              
0.04549560              0.04489417              0.04592016              
0.04454628
   Ile [61]       871872.73239883              0.07184015              
0.06953605              0.07201263              0.06922474              
0.07029438              0.07276703              0.07233974              
0.07323951              0.07124071              0.07767756              
0.07319459
   Gln [62]       871872.73239883              0.05036611              
0.05128520              0.05236593              0.05259477              
0.05465855              0.05994751              0.05100159              
0.05294162              0.05343754              0.05676810              
0.05604799
   Lys [63]       871872.73239883              0.04208708              
0.04168858              0.04069992              0.03918888              
0.04158235              0.04094894              0.04067673              
0.04083409              0.04165954              0.04309259              
0.04001145
   Glu [64]       871872.73239883              0.08503347              
0.08422018              0.08240832              0.08027812              
0.07982973              0.07972681              0.08414940              
0.08266668              0.08204326              0.08341662              
0.08170208
   Ser [65]       871872.73239883              0.05223247              
0.05162507              0.05120182              0.05072027              
0.05128938              0.05156487              0.05100937              
0.05153702              0.05021271              0.05241371              
0.05000414
   Thr [66]       871872.73239883              0.05763688              
0.05473595              0.05512022              0.05485489              
0.05365571              0.05639141              0.05506359              
0.05369915              0.05586182              0.05511709              
0.05439659
   Leu [67]       871872.73239883              0.08280303              
0.08676152              0.09509368              0.08622772              
0.08658101              0.09682124              0.09471296              
0.08196544              0.08555840              0.09425334              
0.09499804
   His [68]       871872.73239883              0.08053409              
0.07831534              0.07931000              0.07430369              
0.07886590              0.07940424              0.07666119              
0.07800732              0.08118464              0.08054131              
0.07978794
   Leu [69]       871872.73239883              0.06428070              
0.06183688              0.05978391              0.06723833              
0.06940600              0.06606024              0.06083543              
0.06634393              0.06417341              0.06842328              
0.06687550
   Val [70]       871872.73239883              0.09252891              
0.09625726              0.09708903              0.09717203              
0.09841014              0.10343328              0.10177895              
0.08959479              0.08557240              0.10137785              
0.10246008
   Leu [71]       871872.73239883              0.06256158              
0.05565400              0.04904905              0.06045108              
0.05940864              0.06134112              0.05280761              
0.05681738              0.05650870              0.06444622              
0.05602314
   Arg [72]       871872.73239883              0.05004781              
0.04718299              0.04840015              0.04836994              
0.04938679              0.04846204              0.04492637              
0.04601804              0.04464436              0.04839966              
0.04896256
   Leu [73]       871872.73239883              0.02585371              
0.02744538              0.02949751              0.02918037              
0.03255798              0.03298163              0.02570339              
0.02685336              0.02744439              0.02865116              
0.02723095
   Arg [74]       871872.73239883              0.03700657              
0.03681495              0.03803320              0.03499829              
0.03645217              0.03591185              0.03540292              
0.03824343              0.03710536              0.03822833              
0.03788364
   Gly [75]       871872.73239883              0.07094452              
0.06825631              0.06929348              0.06932753              
0.07306921              0.07266279              0.07300050              
0.07303167              0.07398481              0.07531994              
0.07266605
   Gly [76]       871872.73239883              0.00429889              
0.00435710              0.00447272              0.00424196              
0.00429772              0.00427762              0.00461231              
0.00462317              0.00434165              0.00459938              
0.00422703


SECTION:         details
fitted function:         R2eff = R2 + Kex*[1.0 - sinc(dw*x)/dw*x]
Random error estimation of data:         RMS per plane/spectrum
Systematic error estimation of data:     average variance calculation
Fit parameter Error estimation method:   from fit using arbitray y 
uncertainties
Confidence level:        95%
used peaks:      peaks from
 E:\data\dynamic\nmr\sample_ber\2D-Ref\pdata\10\peaklist.xml
used integrals:  peak intensities
used mixing times:       all non-zero integrals used


SECTION:         results
Peak name          F1 [ppm]       F2 [ppm]           Kex[1/s]      error      
    scale
Gln [2]     122.508           8.898         0.000          0.0000         
2.30600
Ile [3]     114.800           8.280         0.000          0.0000         
2.30600
Phe [4]     118.172           8.565         0.000          0.0000         
2.30600
Val [5]     120.902           9.256         0.000          0.0000         
2.30600
Lys [6]     127.647           8.914         0.000          0.0000         
2.30600
Thr [7]     115.121           8.703         0.000          0.0000         
2.30600
Leu [8]     120.902           9.061         0.000          0.0000         
2.30600
Thr [9]     105.486           7.596         0.000          0.0000         
2.30600
Gly [10]            108.858           7.784         0.000          0.0000     
    2.30600
Lys [11]            121.545           7.230         0.000          0.0000     
    2.30600
Thr [12]            120.260           8.581         0.000          0.0000     
    2.30600
Ile [13]            127.326           9.508         0.000          0.0000     
    2.30600
Thr [14]            121.223           8.679         0.000          0.0000     
    2.30600
Leu [15]            124.756           8.695         0.000          0.0000     
    2.30600
Glu [16]            122.139           8.080         0.000          0.0000     
    2.30600
Val [17]            117.209           8.898         0.000          0.0000     
    2.30600
Glu [18]            118.975           8.630         0.000          0.0000     
    2.30600
Ser [20]            103.077           6.994         0.000          0.0000     
    2.30600
Asp [21]            123.472           8.003         0.000          0.0000     
    2.30600
Thr [22]            108.697           7.832         0.000          0.0000     
    2.30600
Ile [23]            120.902           8.483         0.000          0.0000     
    2.30600
Asn [25]            121.063           7.889         0.000          0.0000     
    2.30600
Val [26]            122.187           8.076         0.000          0.0000     
    2.30600
Lys [27]            118.654           8.516         0.000          0.0000     
    2.30600
Ala [28]            123.151           7.938         0.000          0.0000     
    2.30600
Lys [29]            119.778           7.824         0.000          0.0000     
    2.30600
Thr [30]            120.902           8.247         0.000          0.0000     
    2.30600
Gln [31]            123.151           8.516         0.000          0.0000     
    2.30600
Asp [32]            119.457           7.979         0.000          0.0000     
    2.30600
Lys [33]            115.121           7.393         0.000          0.0000     
    2.30600
Glu [34]            113.997           8.687         0.000          0.0000     
    2.30600
Gly [35]            108.537           8.459         0.000          0.0000     
    2.30600
Ile [36]            119.939           6.124         0.000          0.0000     
    2.30600
Asp [39]            113.194           8.483         0.000          0.0000     
    2.30600
Gln [40]            116.566           7.784         0.000          0.0000     
    2.30600
Gln [41]            117.690           7.434         0.000          0.0000     
    2.30600
Arg [42]            122.669           8.467         0.000          0.0000     
    2.30600
Leu [43]            124.114           8.776         0.000          0.0000     
    2.30600
Ile [44]            122.026           9.085         0.000          0.0000     
    2.30600
Phe [45]            124.756           8.809         0.000          0.0000     
    2.30600
Ala [46]            132.465           8.931         0.000          0.0000     
    2.30600
Gly [47]            102.113           8.044         0.000          0.0000     
    2.30600
Lys [48]            121.705           7.946         0.000          0.0000     
    2.30600
Gln [49]            122.669           8.589         0.000          0.0000     
    2.30600
Leu [50]            125.399           8.516         0.000          0.0000     
    2.30600
Glu [51]            122.829           8.337         0.000          0.0000     
    2.30600
Asp [52]            119.939           8.109         0.000          0.0000     
    2.30600
Arg [54]            118.975           7.426         0.000          0.0000     
    2.30600
Thr [55]            108.537           8.792         0.000          0.0000     
    2.30600
Leu [56]            117.690           8.109         0.000          0.0000     
    2.30600
Ser [57]            113.194           8.434         0.000          0.0000     
    2.30600
Asp [58]            124.114           7.889         0.000          0.0000     
    2.30600
Tyr [59]            115.442           7.222         0.000          0.0000     
    2.30600
Asn [60]            115.603           8.109         0.000          0.0000     
    2.30600
Ile [61]            118.493           7.206         0.000          0.0000     
    2.30600
Gln [62]            124.596           7.572         0.000          0.0000     
    2.30600
Lys [63]            120.260           8.434         0.000          0.0000     
    2.30600
Glu [64]            114.318           9.264         0.000          0.0000     
    2.30600
Ser [65]            114.639           7.621         0.000          0.0000     
    2.30600
Thr [66]            117.048           8.662         0.000          0.0000     
    2.30600
Leu [67]            127.486           9.370         0.000          0.0000     
    2.30600
His [68]            119.136           9.191         0.000          0.0000     
    2.30600
Leu [69]            123.632           8.255         0.000          0.0000     
    2.30600
Val [70]            126.362           9.134         0.000          0.0000     
    2.30600
Leu [71]            122.669           8.044         0.000          0.0000     
    2.30600
Arg [72]            123.472           8.557         0.000          0.0000     
    2.30600
Leu [73]            124.114           8.288         0.000          0.0000     
    2.30600
Arg [74]            121.545           8.378         0.000          0.0000     
    2.30600
Gly [75]            110.624           8.426         0.000          0.0000     
    2.30600
Gly [76]            114.800           7.889         0.000          0.0000     
    2.30600

Project:        Dynamic method/T1
Date:           Tuesday, November 30, 2010 2:18:59 PM
User:           neidig
Computer:       moertel2


SECTION:         sample information 
sample name:     ubiquitine
Description/Title:       standard demo sample
Origin:  in-house
Date of preparation:     06 / 2005
Solvent:         90% H2O + 10% D2O
pH:      7.0
Sample tube:     normal 
Tube diameter (mm):      3
Concentration (mM):      10.00
weight (Daltons):        8900
correlation time (ns):   12.40
Labelling:       15N    
AminoAcid storage:       FASTA file 
AminoAcid file:  E:\data\dynamic\nmr\sample_ber\ubi_fasta_.txt
         0   M Q I F V K T L T G 
         10  K T I T L E V E P S 
         20  D T I E N V K A K T 
         30  Q D K E G I P P D Q 
         40  Q R L I F A G K Q L 
         50  E D G R T L S D Y N 
         60  I Q K E S T L H L V 
         70  L R L R G G 


SECTION:         relevant parameters
Proton frequency[MHz]:   600.130
X nucleus frequency[MHz]:        60.811


SECTION:         used integrals
Mixing time [s]:               0.01000000              0.05000000             
 0.10000000              0.10000000              0.20000000              
0.30000000              0.40000000              0.50000000              
0.50000000              0.70000000              1.00000000              
1.50000000
Peak name                     I0                      I1                      
I2                      I3                      I4                      I5    
                  I6                      I7                      I8          
            I9                     I10                     I11
    Gln [2]       188221907.00000000      170715850.00000000      
155029756.00000000      153590916.00000000      122823911.00000000      
99589044.00000000       80386192.00000000       64045596.00000000       
63158976.00000000       41739761.00000000       21211820.00000000       
7618632.00000000
    Ile [3]       181874689.00000000      165473246.00000000      
147666938.00000000      148524160.00000000      116288129.00000000      
92254697.00000000       73753362.00000000       57608294.00000000       
58646397.00000000       35733527.00000000       18548893.00000000       
6005615.00000000
    Phe [4]       147736300.00000000      133647904.00000000      
117589408.00000000      119154699.00000000      93381858.00000000       
74435015.00000000       58156869.00000000       46568010.00000000       
47185417.00000000       29618171.00000000       14448174.00000000       
4475585.00000000
    Val [5]       172103680.00000000      157977126.00000000      
138726372.00000000      139593108.00000000      110181985.00000000      
90727929.00000000       71825742.00000000       57015817.00000000       
56609499.00000000       36754012.00000000       18636098.00000000       
5915940.00000000
    Lys [6]       184837364.00000000      169841476.00000000      
149555131.00000000      149561168.00000000      118207658.00000000      
96525000.00000000       75218229.00000000       60520977.00000000       
60785249.00000000       39232235.00000000       19053059.00000000       
5911738.00000000
    Thr [7]       192406245.00000000      178220844.00000000      
161282534.00000000      159685797.00000000      128408433.00000000      
102309141.00000000      82353495.00000000       64542680.00000000       
64903073.00000000       41463111.00000000       21578782.00000000       
6967174.00000000
    Leu [8]       130796113.00000000      119302010.00000000      
106222149.00000000      106097448.00000000      83896652.00000000       
70313374.00000000       53594025.00000000       43359729.00000000       
41922537.00000000       28564305.00000000       15169905.00000000       
5118688.00000000
    Thr [9]       80828873.00000000       73551278.00000000       
65538757.00000000       66204377.00000000       53767038.00000000       
47027898.00000000       36774364.00000000       30312041.00000000       
30297906.00000000       20279013.00000000       11447427.00000000       
4398465.00000000
   Gly [10]       196444267.00000000      181408096.00000000      
163517301.00000000      163740568.00000000      128910461.00000000      
110597233.00000000      87159892.00000000       70063736.00000000       
70482549.00000000       46864957.00000000       24391496.00000000       
9338526.00000000
   Lys [11]       204925786.00000000      188156171.00000000      
170725817.00000000      171664068.00000000      138396013.00000000      
118623502.00000000      93100167.00000000       75589849.00000000       
76549623.00000000       51775645.00000000       28245193.00000000       
10511265.00000000
   Thr [12]       155972063.00000000      145124644.00000000      
130533396.00000000      127649681.00000000      101133311.00000000      
86240669.00000000       66791444.00000000       53655693.00000000       
53809611.00000000       35330827.00000000       19018799.00000000       
6964352.00000000
   Ile [13]       149073156.00000000      137648890.00000000      
121932973.00000000      123353789.00000000      96407727.00000000       
76851948.00000000       61598849.00000000       48577923.00000000       
49077995.00000000       31877412.00000000       16991567.00000000       
5467033.00000000
   Thr [14]       203826075.00000000      186670441.00000000      
168914930.00000000      167411869.00000000      133044702.00000000      
109541506.00000000      85994201.00000000       68565235.00000000       
69031018.00000000       45706119.00000000       23389399.00000000       
7601632.00000000
   Leu [15]       158283516.00000000      143893232.00000000      
129676769.00000000      126021573.00000000      100668023.00000000      
80726932.00000000       65125997.00000000       51373700.00000000       
52088949.00000000       33239768.00000000       16461249.00000000       
6296729.00000000
   Glu [16]       225963215.00000000      212325157.00000000      
184562498.00000000      190140009.00000000      151892701.00000000      
126339896.00000000      99325730.00000000       81217506.00000000       
81240784.00000000       54639685.00000000       29386089.00000000       
10259760.00000000
   Val [17]       195330282.00000000      178537519.00000000      
158540567.00000000      160266729.00000000      126175260.00000000      
101759540.00000000      79347988.00000000       63317661.00000000       
64053890.00000000       40731679.00000000       20747332.00000000       
6415007.00000000
   Glu [18]       170100664.00000000      158220566.00000000      
142372202.00000000      139627085.00000000      112860869.00000000      
92924818.00000000       74749975.00000000       60510520.00000000       
61354983.00000000       40540113.00000000       20870964.00000000       
7150110.00000000
   Ser [20]       206667085.00000000      188202370.00000000      
166114180.00000000      167053174.00000000      133269379.00000000      
108489522.00000000      84123329.00000000       68266768.00000000       
68204704.00000000       45122277.00000000       22960355.00000000       
7920875.00000000
   Asp [21]       252093784.00000000      225735737.00000000      
202161335.00000000      202677240.00000000      161698292.00000000      
126351595.00000000      101096108.00000000      79184293.00000000       
79308447.00000000       48641599.00000000       24186094.00000000       
7537456.00000000
   Thr [22]       158822828.00000000      145220679.00000000      
127802315.00000000      129052997.00000000      101234270.00000000      
82890557.00000000       64809612.00000000       51810263.00000000       
52344521.00000000       33530186.00000000       16842055.00000000       
4971973.00000000
   Ile [23]       139165254.00000000      127183675.00000000      
110164756.00000000      112050649.00000000      84417439.00000000       
70125039.00000000       53337849.00000000       41514679.00000000       
40799801.00000000       25947688.00000000       12321715.00000000       
3665780.00000000
   Asn [25]       169208205.00000000      152364736.00000000      
135523059.00000000      136722043.00000000      106644958.00000000      
85414773.00000000       65883737.00000000       51375755.00000000       
52188109.00000000       32845424.00000000       15842467.00000000       
4256425.00000000
   Val [26]       235646394.00000000      218394909.00000000      
188839431.00000000      194279364.00000000      151892701.00000000      
126773388.00000000      102004963.00000000      83226525.00000000       
81710722.00000000       55222728.00000000       30058947.00000000       
10939380.00000000
   Lys [27]       146466511.00000000      134446433.00000000      
117952859.00000000      119287488.00000000      93539795.00000000       
75379248.00000000       58082109.00000000       45800415.00000000       
45733428.00000000       29030393.00000000       14369955.00000000       
3967653.00000000
   Ala [28]       183087389.00000000      166098382.00000000      
148631233.00000000      146815888.00000000      115468550.00000000      
90010364.00000000       71937600.00000000       57235980.00000000       
57096426.00000000       36050387.00000000       17905899.00000000       
5287941.00000000
   Lys [29]       157871398.00000000      142549971.00000000      
125931036.00000000      127087384.00000000      99749407.00000000       
80317945.00000000       63334994.00000000       49933573.00000000       
49808151.00000000       32140080.00000000       16130921.00000000       
5424571.00000000
   Thr [30]       184470441.00000000      168290646.00000000      
146650015.00000000      150163517.00000000      113697010.00000000      
90447602.00000000       71094552.00000000       57373548.00000000       
55671590.00000000       36597966.00000000       18224066.00000000       
4885754.00000000
   Gln [31]       204881745.00000000      184287001.00000000      
163186285.00000000      166581360.00000000      130000538.00000000      
103291161.00000000      80123021.00000000       63010012.00000000       
64053853.00000000       40240137.00000000       19779908.00000000       
6412819.00000000
   Asp [32]       206035470.00000000      187130556.00000000      
169073538.00000000      167487239.00000000      128878170.00000000      
104982870.00000000      81980949.00000000       65137953.00000000       
64910564.00000000       42783169.00000000       21115101.00000000       
6175989.00000000
   Lys [33]       212740148.00000000      194462516.00000000      
175656082.00000000      173752539.00000000      139949402.00000000      
112434991.00000000      91024053.00000000       72902312.00000000       
72526609.00000000       46299505.00000000       24241760.00000000       
7887105.00000000
   Glu [34]       202083258.00000000      186077531.00000000      
165899251.00000000      165095264.00000000      133557975.00000000      
105670841.00000000      84452949.00000000       67781756.00000000       
67018349.00000000       43605515.00000000       22094114.00000000       
7249634.00000000
   Gly [35]       241506461.00000000      222006098.00000000      
197131421.00000000      196490618.00000000      156830176.00000000      
125434750.00000000      100439539.00000000      79676985.00000000       
80747732.00000000       52457372.00000000       26540226.00000000       
8731184.00000000
   Ile [36]       234058810.00000000      218005077.00000000      
195564053.00000000      195696906.00000000      158786247.00000000      
133281122.00000000      105431963.00000000      87420968.00000000       
88893101.00000000       60448520.00000000       33550118.00000000       
13039064.00000000
   Asp [39]       231493725.00000000      209189654.00000000      
185905154.00000000      186077342.00000000      146789328.00000000      
118799297.00000000      94957274.00000000       75061455.00000000       
74535024.00000000       47398333.00000000       23745296.00000000       
7231902.00000000
   Gln [40]       193819563.00000000      177932952.00000000      
158302631.00000000      159486024.00000000      126855965.00000000      
101705817.00000000      81086278.00000000       63678183.00000000       
64471977.00000000       40884502.00000000       20531223.00000000       
6390964.00000000
   Gln [41]       155167988.00000000      142473700.00000000      
126524839.00000000      127556879.00000000      101252993.00000000      
81581562.00000000       65281387.00000000       52497166.00000000       
52595045.00000000       33464811.00000000       16670631.00000000       
5325981.00000000
   Arg [42]       132318085.00000000      123493555.00000000      
106143297.00000000      111806654.00000000      85129506.00000000       
70470044.00000000       54134938.00000000       43503199.00000000       
43946518.00000000       27513557.00000000       14001214.00000000       
4693041.00000000
   Leu [43]       117743446.00000000      107602632.00000000      
96274144.00000000       97964494.00000000       78572832.00000000       
63301420.00000000       51260876.00000000       41269809.00000000       
39238878.00000000       26045828.00000000       13277650.00000000       
4357848.00000000
   Ile [44]       139710089.00000000      130095625.00000000      
115486414.00000000      114394665.00000000      90148056.00000000       
73745378.00000000       57454185.00000000       46234985.00000000       
45862730.00000000       29520061.00000000       14532453.00000000       
4677290.00000000
   Phe [45]       132867198.00000000      120805825.00000000      
108270684.00000000      107100014.00000000      85889973.00000000       
69091124.00000000       55020744.00000000       43236350.00000000       
44260399.00000000       27503468.00000000       13441035.00000000       
4826130.00000000
   Ala [46]       57914597.00000000       51881309.00000000       
46579229.00000000       47092814.00000000       37037144.00000000       
31924167.00000000       23903155.00000000       19563653.00000000       
19746012.00000000       12878110.00000000       6609089.00000000        
2699082.00000000
   Gly [47]       188826864.00000000      172677977.00000000      
151981140.00000000      152700081.00000000      123676846.00000000      
102049320.00000000      79022474.00000000       63133692.00000000       
64204513.00000000       41947915.00000000       21645746.00000000       
7029647.00000000
   Lys [48]       178431003.00000000      165617287.00000000      
146584627.00000000      150749529.00000000      117496476.00000000      
98262260.00000000       74737811.00000000       60170695.00000000       
61619711.00000000       39233738.00000000       20328841.00000000       
6156701.00000000
   Gln [49]       186021781.00000000      175056129.00000000      
157099110.00000000      156008670.00000000      125463985.00000000      
102293402.00000000      81579021.00000000       66980952.00000000       
66344623.00000000       44594468.00000000       23191461.00000000       
7761648.00000000
   Leu [50]       143844863.00000000      132127991.00000000      
117546981.00000000      119479003.00000000      94670839.00000000       
76256888.00000000       59560726.00000000       48402696.00000000       
48185607.00000000       30318410.00000000       15068508.00000000       
4839653.00000000
   Glu [51]       145894664.00000000      134099654.00000000      
120946012.00000000      121216828.00000000      97978112.00000000       
78347944.00000000       63562757.00000000       51163711.00000000       
52797973.00000000       33220440.00000000       16651981.00000000       
6038678.00000000
   Asp [52]       195905463.00000000      180334422.00000000      
164853593.00000000      163313105.00000000      131390726.00000000      
109689711.00000000      87684801.00000000       70466565.00000000       
72501426.00000000       48470051.00000000       26133017.00000000       
9850633.00000000
   Arg [54]       158337145.00000000      145064669.00000000      
129967983.00000000      130449620.00000000      102043048.00000000      
83981092.00000000       67008960.00000000       53914300.00000000       
53985173.00000000       35544289.00000000       18773027.00000000       
6598057.00000000
   Thr [55]       125689709.00000000      114960229.00000000      
103498437.00000000      103430099.00000000      80896155.00000000       
64811193.00000000       51404358.00000000       40829824.00000000       
41911615.00000000       26866122.00000000       13687023.00000000       
4107187.00000000
   Leu [56]       168255466.00000000      154967127.00000000      
136634823.00000000      135990949.00000000      106681521.00000000      
85486309.00000000       67363079.00000000       52627948.00000000       
52676455.00000000       33329474.00000000       16011504.00000000       
5151936.00000000
   Ser [57]       222266360.00000000      203639252.00000000      
182176188.00000000      181782509.00000000      144761477.00000000      
116207703.00000000      90526285.00000000       72206981.00000000       
71441266.00000000       45297358.00000000       22859099.00000000       
7411511.00000000
   Asp [58]       186091017.00000000      168301874.00000000      
150697528.00000000      151946572.00000000      118337303.00000000      
93943924.00000000       73474227.00000000       57766643.00000000       
58410938.00000000       35629320.00000000       17647619.00000000       
5556101.00000000
   Tyr [59]       182353535.00000000      166629228.00000000      
150558070.00000000      150011046.00000000      121323530.00000000      
95925749.00000000       77125206.00000000       60634749.00000000       
61111522.00000000       38930013.00000000       20178398.00000000       
6734658.00000000
   Asn [60]       232274110.00000000      210967445.00000000      
190126440.00000000      189307384.00000000      151891486.00000000      
119903539.00000000      94693227.00000000       75699056.00000000       
75756423.00000000       47698283.00000000       23928648.00000000       
8405669.00000000
   Ile [61]       163369731.00000000      147733354.00000000      
132578855.00000000      131810056.00000000      102691464.00000000      
82992313.00000000       64360664.00000000       51288385.00000000       
52392778.00000000       33234661.00000000       16457737.00000000       
5243736.00000000
   Gln [62]       195292818.00000000      180098314.00000000      
165607120.00000000      164228419.00000000      135334020.00000000      
110794150.00000000      89402934.00000000       74016447.00000000       
74633530.00000000       50249122.00000000       27828964.00000000       
10877159.00000000
   Lys [63]       281179848.00000000      258350481.00000000      
230185994.00000000      231846663.00000000      184575436.00000000      
151618598.00000000      120743661.00000000      96049008.00000000       
97593757.00000000       64174356.00000000       32745570.00000000       
11027506.00000000
   Glu [64]       151318119.00000000      138657658.00000000      
123776848.00000000      122882896.00000000      97330060.00000000       
77001620.00000000       60956752.00000000       48516943.00000000       
49073731.00000000       30993799.00000000       15397797.00000000       
5153073.00000000
   Ser [65]       184598153.00000000      168471042.00000000      
151200708.00000000      151588090.00000000      121730596.00000000      
99328520.00000000       78782220.00000000       62742003.00000000       
62983030.00000000       39920482.00000000       20786435.00000000       
7055237.00000000
   Thr [66]       182654649.00000000      165327131.00000000      
147419506.00000000      147923225.00000000      117711125.00000000      
96520239.00000000       76769191.00000000       62873606.00000000       
62786605.00000000       40242044.00000000       21059009.00000000       
7329810.00000000
   Leu [67]       143684306.00000000      131497707.00000000      
115388575.00000000      114537365.00000000      90695052.00000000       
74300811.00000000       59131607.00000000       45743324.00000000       
47463749.00000000       31209095.00000000       16007523.00000000       
5240329.00000000
   His [68]       140517325.00000000      128617689.00000000      
114525583.00000000      114547343.00000000      91085108.00000000       
73627345.00000000       58108417.00000000       46488924.00000000       
46747152.00000000       30349782.00000000       15259372.00000000       
4969182.00000000
   Leu [69]       180495711.00000000      164962789.00000000      
149583780.00000000      147708405.00000000      118473209.00000000      
94724063.00000000       75166040.00000000       59510986.00000000       
61175770.00000000       37846415.00000000       18656762.00000000       
6386896.00000000
   Val [70]       143843305.00000000      131509536.00000000      
117016675.00000000      118095171.00000000      91953416.00000000       
73928447.00000000       58677098.00000000       46199502.00000000       
46016621.00000000       29717313.00000000       14212759.00000000       
4903616.00000000
   Leu [71]       191455127.00000000      176651362.00000000      
158015972.00000000      157904736.00000000      128801815.00000000      
102927475.00000000      82348955.00000000       64723785.00000000       
65167510.00000000       44107575.00000000       21833425.00000000       
7546767.00000000
   Arg [72]       220333907.00000000      204367568.00000000      
181950724.00000000      183639051.00000000      145962293.00000000      
119764773.00000000      94903357.00000000       76685950.00000000       
76686350.00000000       49351551.00000000       25919565.00000000       
8855974.00000000
   Leu [73]       241226873.00000000      225493937.00000000      
202361540.00000000      204490091.00000000      169504467.00000000      
145551444.00000000      117185563.00000000      95819760.00000000       
96013079.00000000       65569272.00000000       39020218.00000000       
16620089.00000000
   Arg [74]       191883204.00000000      176872888.00000000      
161473483.00000000      163244378.00000000      134860239.00000000      
123123988.00000000      99579916.00000000       84545481.00000000       
84896390.00000000       62306995.00000000       39809111.00000000       
18680798.00000000
   Gly [75]       126157098.00000000      117318927.00000000      
107762024.00000000      108701708.00000000      94295201.00000000       
91933672.00000000       77029905.00000000       67062951.00000000       
68482726.00000000       55565058.00000000       39230387.00000000       
23453548.00000000
   Gly [76]       404472039.00000000      392822505.00000000      
379864243.00000000      379113005.00000000      351789088.00000000      
330797588.00000000      303200697.00000000      278284758.00000000      
278155671.00000000      237265365.00000000      190531294.00000000      
131036521.00000000


SECTION:         used integral errors
Mixing time [s]:               0.01000000              0.05000000             
 0.10000000              0.10000000              0.20000000              
0.30000000              0.40000000              0.50000000              
0.50000000              0.70000000              1.00000000              
1.50000000
Peak name                     I0                      I1                      
I2                      I3                      I4                      I5    
                  I6                      I7                      I8          
            I9                     I10                     I11
    Gln [2]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
    Ile [3]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
    Phe [4]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
    Val [5]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
    Lys [6]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
    Thr [7]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
    Leu [8]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
    Thr [9]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
   Gly [10]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
   Lys [11]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
   Thr [12]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
   Ile [13]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
   Thr [14]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
   Leu [15]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
   Glu [16]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
   Val [17]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
   Glu [18]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
   Ser [20]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
   Asp [21]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
   Thr [22]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
   Ile [23]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
   Asn [25]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
   Val [26]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
   Lys [27]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
   Ala [28]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
   Lys [29]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
   Thr [30]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
   Gln [31]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
   Asp [32]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
   Lys [33]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
   Glu [34]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
   Gly [35]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
   Ile [36]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
   Asp [39]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
   Gln [40]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
   Gln [41]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
   Arg [42]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
   Leu [43]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
   Ile [44]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
   Phe [45]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
   Ala [46]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
   Gly [47]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
   Lys [48]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
   Gln [49]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
   Leu [50]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
   Glu [51]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
   Asp [52]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
   Arg [54]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
   Thr [55]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
   Leu [56]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
   Ser [57]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
   Asp [58]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
   Tyr [59]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
   Asn [60]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
   Ile [61]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
   Gln [62]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
   Lys [63]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
   Glu [64]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
   Ser [65]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
   Thr [66]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
   Leu [67]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
   His [68]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
   Leu [69]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
   Val [70]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
   Leu [71]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
   Arg [72]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
   Leu [73]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
   Arg [74]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
   Gly [75]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618
   Gly [76]       897542.47418861         896854.72297723         
897490.21067925         878081.13588050         897985.79603740         
913382.23030477         888948.93460278         905641.14635477         
903540.85559709         912300.24401111         899610.64435054         
908895.14915618


SECTION:         details
fitted function:         f(t) = I0 * e-t/T1  to fit I0 and T1
Random error estimation of data:         RMS per plane/spectrum
Systematic error estimation of data:     average variance calculation
Fit parameter Error estimation method:   from fit using calculated y 
uncertainties
Confidence level:        95%
used peaks:      peaks from
 E:\data\dynamic\nmr\sample_ber\2D-Ref\pdata\10\peaklist.xml
used integrals:  peak intensities
used mixing times:       all non-zero integrals used


SECTION:         results
Peak name          F1 [ppm]       F2 [ppm]           T1[s]         error      
    scale
Gln [2]     122.508           8.898        0.4560        0.0068944        
2.22814
Ile [3]     114.800           8.280        0.4289        0.0066831        
2.22814
Phe [4]     118.172           8.565        0.4258        0.0082278        
2.22814
Val [5]     120.902           9.256        0.4446        0.0073507        
2.22814
Lys [6]     127.647           8.914        0.4387        0.0067408        
2.22814
Thr [7]     115.121           8.703        0.4505        0.0065654        
2.22814
Leu [8]     120.902           9.061        0.4464        0.0097167        
2.22814
Thr [9]     105.486           7.596        0.5081        0.018150         
2.22814
Gly [10]            108.858           7.784        0.4789        0.0069071    
    2.22814
Lys [11]            121.545           7.230        0.5006        0.0069525    
    2.22814
Thr [12]            120.260           8.581        0.4620        0.0083643    
    2.22814
Ile [13]            127.326           9.508        0.4400        0.0083279    
    2.22814
Thr [14]            121.223           8.679        0.4547        0.0063159    
    2.22814
Leu [15]            124.756           8.695        0.4387        0.0079068    
    2.22814
Glu [16]            122.139           8.081        0.4791        0.0059839    
    2.22814
Val [17]            117.209           8.898        0.4377        0.0063469    
    2.22814
Glu [18]            119.136           8.630        0.4744        0.0078907    
    2.22814
Ser [20]            103.077           6.994        0.4458        0.0061582    
    2.22814
Asp [21]            123.472           8.003        0.4257        0.0048213    
    2.22814
Thr [22]            108.697           7.832        0.4395        0.0078749    
    2.22814
Ile [23]            120.902           8.483        0.4053        0.0082766    
    2.22814
Asn [25]            121.063           7.889        0.4174        0.0070222    
    2.22814
Val [26]            122.187           8.076        0.4687        0.0056780    
    2.22814
Lys [27]            118.654           8.516        0.4233        0.0081709    
    2.22814
Ala [28]            123.151           7.946        0.4193        0.0065113    
    2.22814
Lys [29]            119.778           7.824        0.4297        0.0077809    
    2.22814
Thr [30]            120.902           8.247        0.4131        0.0063654    
    2.22814
Gln [31]            123.151           8.516        0.4215        0.0058624    
    2.22814
Asp [32]            119.457           7.979        0.4268        0.0058742    
    2.22814
Lys [33]            115.121           7.393        0.4560        0.0060817    
    2.22814
Glu [34]            113.997           8.687        0.4468        0.0062499    
    2.22814
Gly [35]            108.537           8.459        0.4452        0.0052284    
    2.22814
Ile [36]            119.939           6.124        0.5022        0.0060943    
    2.22814
Asp [39]            113.194           8.483        0.4360        0.0053834    
    2.22814
Gln [40]            116.566           7.784        0.4435        0.0064664    
    2.22814
Gln [41]            117.690           7.434        0.4496        0.0082079    
    2.22814
Arg [42]            122.669           8.467        0.4385        0.0093080    
    2.22814
Leu [43]            124.114           8.776        0.4603        0.011068     
    2.22814
Ile [44]            122.026           9.085        0.4387        0.0088293    
    2.22814
Phe [45]            124.756           8.809        0.4413        0.0094487    
    2.22814
Ala [46]            132.465           8.931        0.4602        0.022834     
    2.22814
Gly [47]            102.113           8.044        0.4563        0.0068961    
    2.22814
Lys [48]            121.705           7.946        0.4542        0.0071454    
    2.22814
Gln [49]            122.669           8.589        0.4730        0.0071233    
    2.22814
Leu [50]            125.399           8.516        0.4455        0.0087348    
    2.22814
Glu [51]            122.829           8.337        0.4687        0.0090864    
    2.22814
Asp [52]            119.939           8.109        0.4888        0.0070756    
    2.22814
Arg [54]            118.975           7.426        0.4562        0.0081824    
    2.22814
Thr [55]            108.537           8.792        0.4395        0.0098878    
    2.22814
Leu [56]            117.690           8.109        0.4221        0.0070906    
    2.22814
Ser [57]            113.194           8.434        0.4351        0.0055263    
    2.22814
Asp [58]            124.114           7.897        0.4207        0.0064053    
    2.22814
Tyr [59]            115.442           7.222        0.4493        0.0069618    
    2.22814
Asn [60]            115.603           8.109        0.4377        0.0053400    
    2.22814
Ile [61]            118.493           7.206        0.4269        0.0074409    
    2.22814
Gln [62]            124.596           7.572        0.5066        0.0073560    
    2.22814
Lys [63]            120.260           8.434        0.4619        0.0046613    
    2.22814
Glu [64]            114.318           9.272        0.4312        0.0080626    
    2.22814
Ser [65]            114.639           7.629        0.4568        0.0070215    
    2.22814
Thr [66]            117.048           8.662        0.4584        0.0071943    
    2.22814
Leu [67]            127.486           9.370        0.4409        0.0087785    
    2.22814
His [68]            119.136           9.191        0.4451        0.0089911    
    2.22814
Leu [69]            123.632           8.255        0.4447        0.0069606    
    2.22814
Val [70]            126.362           9.134        0.4319        0.0084928    
    2.22814
Leu [71]            122.669           8.044        0.4596        0.0067783    
    2.22814
Arg [72]            123.472           8.557        0.4622        0.0059132    
    2.22814
Leu [73]            124.114           8.288        0.5386        0.0063631    
    2.22814
Arg [74]            121.545           8.378        0.6201        0.0094987    
    2.22814
Gly [75]            110.624           8.426        0.8601        0.021561     
    2.22814
Gly [76]            114.800           7.889         1.311        0.011319     
    2.22814

Project:        Dynamic method/T2
Date:           Tuesday, November 30, 2010 2:19:49 PM
User:           neidig
Computer:       moertel2


SECTION:         sample information 
sample name:     ubiquitine
Description/Title:       standard demo sample
Origin:  in-house
Date of preparation:     06 / 2005
Solvent:         90% H2O + 10% D2O
pH:      7.0
Sample tube:     normal 
Tube diameter (mm):      3
Concentration (mM):      10.00
weight (Daltons):        8900
correlation time (ns):   12.40
Labelling:       15N    
AminoAcid storage:       FASTA file 
AminoAcid file:  E:\data\dynamic\nmr\sample_ber\ubi_fasta_.txt
         0   M Q I F V K T L T G 
         10  K T I T L E V E P S 
         20  D T I E N V K A K T 
         30  Q D K E G I P P D Q 
         40  Q R L I F A G K Q L 
         50  E D G R T L S D Y N 
         60  I Q K E S T L H L V 
         70  L R L R G G 


SECTION:         relevant parameters
Proton frequency[MHz]:   600.130
X nucleus frequency[MHz]:        60.811


SECTION:         used integrals
Mixing time [s]:               0.01608000              0.03216000             
 0.06432000              0.06432000              0.09648000              
0.12864000              0.16080000              0.16080000              
0.19296000              0.22512000              0.28944000              
0.38592000
Peak name                     I0                      I1                      
I2                      I3                      I4                      I5    
                  I6                      I7                      I8          
            I9                     I10                     I11
    Gln [2]       178741396.00000000      160832067.00000000      
137304705.00000000      136403982.00000000      113480759.00000000      
93838303.00000000       78349238.00000000       77472363.00000000       
64219844.00000000       54392104.00000000       37553549.00000000       
21276430.00000000
    Ile [3]       166496167.00000000      155040799.00000000      
128964304.00000000      126725150.00000000      105953294.00000000      
88572210.00000000       72047095.00000000       73338860.00000000       
59945958.00000000       50942354.00000000       34085594.00000000       
18950939.00000000
    Phe [4]       135269581.00000000      123688088.00000000      
101456006.00000000      101224272.00000000      84779811.00000000       
71420911.00000000       59944013.00000000       58735117.00000000       
48837206.00000000       41492329.00000000       28796505.00000000       
16149220.00000000
    Val [5]       154746895.00000000      141800422.00000000      
120716760.00000000      119942123.00000000      103274133.00000000      
85645428.00000000       72958890.00000000       71912477.00000000       
59951031.00000000       50478215.00000000       35957205.00000000       
22380162.00000000
    Lys [6]       167389135.00000000      152242728.00000000      
128786448.00000000      129096339.00000000      107295576.00000000      
86717449.00000000       74286310.00000000       72071966.00000000       
59458762.00000000       49555289.00000000       34703750.00000000       
20285857.00000000
    Thr [7]       179762884.00000000      169638119.00000000      
141697725.00000000      142859628.00000000      116959216.00000000      
98148151.00000000       81565238.00000000       83141609.00000000       
67961702.00000000       57180178.00000000       39429697.00000000       
22056109.00000000
    Leu [8]       141026080.00000000      125774070.00000000      
110955521.00000000      110470600.00000000      97228922.00000000       
82542459.00000000       68107846.00000000       68306020.00000000       
55041964.00000000       45675002.00000000       32824030.00000000       
20336987.00000000
    Thr [9]       92453869.00000000       80114426.00000000       
73926522.00000000       73204729.00000000       62175124.00000000       
55982122.00000000       43926851.00000000       46146297.00000000       
36409329.00000000       29874373.00000000       20488380.00000000       
12666304.00000000
   Gly [10]       209425835.00000000      188941077.00000000      
170812899.00000000      169377111.00000000      149712213.00000000      
132307249.00000000      109404520.00000000      109002901.00000000      
90247224.00000000       75746622.00000000       55486017.00000000       
35572923.00000000
   Lys [11]       212695869.00000000      192054400.00000000      
174005267.00000000      173572913.00000000      151132554.00000000      
132731695.00000000      110087097.00000000      110565465.00000000      
91445434.00000000       77321603.00000000       55244608.00000000       
34367900.00000000
   Thr [12]       169505486.00000000      146751981.00000000      
131839756.00000000      131699979.00000000      114691244.00000000      
97145953.00000000       79892893.00000000       79815710.00000000       
65267694.00000000       53858047.00000000       37850047.00000000       
22883737.00000000
   Ile [13]       134786886.00000000      123850121.00000000      
105316258.00000000      104550584.00000000      86409624.00000000       
72869404.00000000       60645287.00000000       59562592.00000000       
50295353.00000000       41339352.00000000       29066708.00000000       
17625581.00000000
   Thr [14]       190709289.00000000      174759650.00000000      
148070359.00000000      148074757.00000000      125321644.00000000      
104753170.00000000      88357743.00000000       86719434.00000000       
72524493.00000000       60143153.00000000       42910259.00000000       
25383387.00000000
   Leu [15]       145706142.00000000      140398072.00000000      
115529714.00000000      117524040.00000000      93997554.00000000       
80070376.00000000       66707648.00000000       66613754.00000000       
57053841.00000000       48287221.00000000       34123156.00000000       
20036756.00000000
   Glu [16]       214072721.00000000      193376931.00000000      
168192367.00000000      166880885.00000000      142514780.00000000      
120482822.00000000      101238247.00000000      101217272.00000000      
82557322.00000000       72772575.00000000       52211270.00000000       
32384274.00000000
   Val [17]       184201533.00000000      164617242.00000000      
140730857.00000000      138866237.00000000      115974678.00000000      
96369662.00000000       79796438.00000000       78429551.00000000       
64994874.00000000       54016975.00000000       36712253.00000000       
21153170.00000000
   Glu [18]       161862697.00000000      144852890.00000000      
120735653.00000000      118888088.00000000      99669844.00000000       
82856623.00000000       69964844.00000000       68369708.00000000       
58201804.00000000       48097813.00000000       33638411.00000000       
19426243.00000000
   Ser [20]       186553323.00000000      170874697.00000000      
145655168.00000000      146037792.00000000      120452290.00000000      
97434664.00000000       82364260.00000000       80878489.00000000       
65470166.00000000       54820229.00000000       37908353.00000000       
21687083.00000000
   Asp [21]       234120214.00000000      201959474.00000000      
168563123.00000000      168569036.00000000      141702127.00000000      
117824436.00000000      98935085.00000000       98212417.00000000       
80866641.00000000       65982800.00000000       45320872.00000000       
26008471.00000000
   Thr [22]       148985135.00000000      135571361.00000000      
116898927.00000000      114309631.00000000      96399522.00000000       
80849941.00000000       69007578.00000000       69716812.00000000       
57938701.00000000       48065507.00000000       34362123.00000000       
20544084.00000000
   Ile [23]       130166765.00000000      110343630.00000000      
91263775.00000000       90543469.00000000       74711673.00000000       
57791526.00000000       47742251.00000000       46905388.00000000       
36576924.00000000       30057245.00000000       19141321.00000000       
9800785.00000000
   Asn [25]       153898446.00000000      132424836.00000000      
105403149.00000000      106905793.00000000      82851176.00000000       
64281581.00000000       48407702.00000000       48063474.00000000       
36949863.00000000       28788381.00000000       16087987.00000000       
7861086.00000000
   Val [26]       214072721.00000000      193376931.00000000      
168192367.00000000      166880885.00000000      142514780.00000000      
120482822.00000000      101238247.00000000      101217272.00000000      
82557322.00000000       72772575.00000000       52211270.00000000       
32384274.00000000
   Lys [27]       138123853.00000000      121492124.00000000      
101101025.00000000      100527035.00000000      84487132.00000000       
68164489.00000000       58138338.00000000       57432772.00000000       
47006461.00000000       39223901.00000000       26486317.00000000       
14773641.00000000
   Ala [28]       167506991.00000000      151362040.00000000      
126760968.00000000      126948040.00000000      105639223.00000000      
86755085.00000000       72134468.00000000       72702058.00000000       
59724569.00000000       49361084.00000000       35230617.00000000       
19605055.00000000
   Lys [29]       139168003.00000000      127119045.00000000      
108468661.00000000      108676452.00000000      91590887.00000000       
74322609.00000000       62682722.00000000       62283899.00000000       
51882642.00000000       43323694.00000000       30156398.00000000       
17758385.00000000
   Thr [30]       166155249.00000000      148648961.00000000      
125699764.00000000      124157776.00000000      103579391.00000000      
87507725.00000000       72836152.00000000       73347410.00000000       
58668952.00000000       49446220.00000000       33842313.00000000       
20704810.00000000
   Gln [31]       187983568.00000000      170264834.00000000      
140600842.00000000      139799775.00000000      114393070.00000000      
96341548.00000000       80826672.00000000       81037185.00000000       
67666100.00000000       56572203.00000000       41154183.00000000       
23218831.00000000
   Asp [32]       192273331.00000000      165662916.00000000      
142384817.00000000      140499771.00000000      118040726.00000000      
95731485.00000000       81778874.00000000       77828977.00000000       
65560343.00000000       55962459.00000000       39386256.00000000       
21485575.00000000
   Lys [33]       197604792.00000000      181006353.00000000      
151282203.00000000      150392351.00000000      125473166.00000000      
105936628.00000000      88125086.00000000       88871868.00000000       
74936193.00000000       62358781.00000000       44271964.00000000       
25528436.00000000
   Glu [34]       187721507.00000000      170535708.00000000      
142693111.00000000      142458909.00000000      120504441.00000000      
100644423.00000000      83058227.00000000       83444593.00000000       
68914623.00000000       58656412.00000000       40017743.00000000       
23484044.00000000
   Gly [35]       218408500.00000000      192941353.00000000      
164107312.00000000      164532510.00000000      135688135.00000000      
112052045.00000000      94875720.00000000       92964585.00000000       
77519038.00000000       65047430.00000000       44901689.00000000       
25956747.00000000
   Ile [36]       214516887.00000000      191731889.00000000      
163858974.00000000      161143775.00000000      140125907.00000000      
115715462.00000000      98811359.00000000       97542190.00000000       
83955170.00000000       72238517.00000000       49890232.00000000       
31234426.00000000
   Asp [39]       215522418.00000000      196296277.00000000      
165629637.00000000      165189628.00000000      138945813.00000000      
115776289.00000000      97008797.00000000       97480960.00000000       
80855370.00000000       68233499.00000000       47130920.00000000       
28158513.00000000
   Gln [40]       177040172.00000000      161948932.00000000      
134689242.00000000      135444412.00000000      113005767.00000000      
94960033.00000000       78561452.00000000       78783772.00000000       
65698185.00000000       54389533.00000000       38015917.00000000       
21667865.00000000
   Gln [41]       144357581.00000000      132430603.00000000      
111601548.00000000      111660421.00000000      93903224.00000000       
77839441.00000000       66397334.00000000       65790720.00000000       
55136221.00000000       46832210.00000000       32659028.00000000       
19173671.00000000
   Arg [42]       128204773.00000000      111212508.00000000      
93896657.00000000       94576623.00000000       80654015.00000000       
68494644.00000000       57626311.00000000       56878521.00000000       
48695880.00000000       40079577.00000000       28850852.00000000       
17848715.00000000
   Leu [43]       110526191.00000000      102561945.00000000      
84873040.00000000       86755238.00000000       71270005.00000000       
61378275.00000000       50677057.00000000       51795641.00000000       
41924736.00000000       36181357.00000000       25703381.00000000       
15014569.00000000
   Ile [44]       130229013.00000000      116240672.00000000      
98496571.00000000       98445297.00000000       84853523.00000000       
70648851.00000000       59214353.00000000       59051847.00000000       
49896430.00000000       41634749.00000000       29679408.00000000       
17239908.00000000
   Phe [45]       124131193.00000000      110369953.00000000      
91993151.00000000       92910510.00000000       80528401.00000000       
65516850.00000000       54286346.00000000       54575312.00000000       
45305646.00000000       37561290.00000000       25561810.00000000       
15515436.00000000
   Ala [46]       58783063.00000000       53351172.00000000       
47550219.00000000       47444964.00000000       39789441.00000000       
34589540.00000000       27136450.00000000       27807162.00000000       
22307556.00000000       17943478.00000000       12717014.00000000       
7147546.00000000
   Gly [47]       175972273.00000000      156574154.00000000      
133863737.00000000      133226477.00000000      111921821.00000000      
93558054.00000000       77878414.00000000       77649358.00000000       
63712087.00000000       54248409.00000000       38227426.00000000       
22900111.00000000
   Lys [48]       167597688.00000000      146528742.00000000      
128714384.00000000      127451059.00000000      104853986.00000000      
88450585.00000000       73189345.00000000       71466356.00000000       
60546895.00000000       51170906.00000000       33932199.00000000       
20631817.00000000
   Gln [49]       182556983.00000000      159788363.00000000      
141913449.00000000      142439431.00000000      120601476.00000000      
101901635.00000000      87098653.00000000       84846319.00000000       
73953934.00000000       61176058.00000000       44293551.00000000       
25974943.00000000
   Leu [50]       135621468.00000000      122924341.00000000      
105534299.00000000      105317384.00000000      88737938.00000000       
73018202.00000000       62251234.00000000       61368337.00000000       
51939147.00000000       44037784.00000000       29056304.00000000       
17481100.00000000
   Glu [51]       139101903.00000000      125530191.00000000      
108987294.00000000      107856485.00000000      90931481.00000000       
78265059.00000000       64261267.00000000       63970448.00000000       
54288129.00000000       44160624.00000000       31306472.00000000       
18263324.00000000
   Asp [52]       177237101.00000000      159084740.00000000      
139313075.00000000      138177640.00000000      119719156.00000000      
96755053.00000000       83019180.00000000       81600089.00000000       
67163788.00000000       57109939.00000000       40885876.00000000       
24084209.00000000
   Arg [54]       146626190.00000000      131100844.00000000      
109368064.00000000      109989201.00000000      91363457.00000000       
76187346.00000000       65551522.00000000       63701279.00000000       
53801778.00000000       44139881.00000000       31113542.00000000       
18446121.00000000
   Thr [55]       120915776.00000000      107365867.00000000      
91061971.00000000       90994126.00000000       76656526.00000000       
63637588.00000000       50647439.00000000       51548357.00000000       
42145154.00000000       35179059.00000000       23268997.00000000       
13532834.00000000
   Leu [56]       158354275.00000000      143764284.00000000      
119498536.00000000      119286285.00000000      99719098.00000000       
83357653.00000000       68596447.00000000       67688633.00000000       
56470546.00000000       46366970.00000000       31151699.00000000       
18504244.00000000
   Ser [57]       207470244.00000000      190595645.00000000      
161871088.00000000      162019530.00000000      135578864.00000000      
113922681.00000000      93376574.00000000       94605776.00000000       
79539813.00000000       65091951.00000000       44899090.00000000       
26630919.00000000
   Asp [58]       177828182.00000000      158483092.00000000      
139662431.00000000      140192592.00000000      118507082.00000000      
102813153.00000000      81534462.00000000       82248154.00000000       
65660218.00000000       54991301.00000000       38113448.00000000       
20950425.00000000
   Tyr [59]       169726258.00000000      154161180.00000000      
129738182.00000000      129049683.00000000      108830494.00000000      
93045635.00000000       75500661.00000000       78140629.00000000       
64367447.00000000       54982972.00000000       37987764.00000000       
22007187.00000000
   Asn [60]       209112805.00000000      193142336.00000000      
160980576.00000000      161077945.00000000      133417017.00000000      
112558802.00000000      92969037.00000000       94026166.00000000       
77939237.00000000       65178569.00000000       45397519.00000000       
25533155.00000000
   Ile [61]       148062006.00000000      133783519.00000000      
115041023.00000000      114180583.00000000      96407237.00000000       
79693556.00000000       66845649.00000000       65639920.00000000       
55268037.00000000       47514805.00000000       32317341.00000000       
19325975.00000000
   Gln [62]       182508290.00000000      172686813.00000000      
151209105.00000000      151804106.00000000      128838524.00000000      
109014611.00000000      92243800.00000000       93461358.00000000       
80177452.00000000       69239653.00000000       51376491.00000000       
32380133.00000000
   Lys [63]       264779040.00000000      238013905.00000000      
199567195.00000000      200078262.00000000      169417774.00000000      
139122448.00000000      117076501.00000000      116194948.00000000      
96884351.00000000       80442811.00000000       55541821.00000000       
32763753.00000000
   Glu [64]       142468619.00000000      128690566.00000000      
109058073.00000000      108359740.00000000      91520745.00000000       
74904191.00000000       62576889.00000000       63439562.00000000       
51647755.00000000       43846845.00000000       30420548.00000000       
17492703.00000000
   Ser [65]       176435672.00000000      162518444.00000000      
138200426.00000000      136821139.00000000      115221060.00000000      
98525638.00000000       79183279.00000000       81078442.00000000       
66816966.00000000       54964179.00000000       38207107.00000000       
22267670.00000000
   Thr [66]       174394112.00000000      157194759.00000000      
134610436.00000000      134533171.00000000      113259288.00000000      
96539861.00000000       79003165.00000000       79974459.00000000       
65903277.00000000       54751845.00000000       37918417.00000000       
22539607.00000000
   Leu [67]       127510931.00000000      118815006.00000000      
100304635.00000000      99047980.00000000       83567207.00000000       
68363825.00000000       57337435.00000000       55429353.00000000       
46789588.00000000       40162538.00000000       27666235.00000000       
16749385.00000000
   His [68]       128270115.00000000      116857841.00000000      
98404475.00000000       98840698.00000000       83882033.00000000       
69544449.00000000       58653685.00000000       57934760.00000000       
48360553.00000000       41257730.00000000       28485931.00000000       
16539201.00000000
   Leu [69]       164552740.00000000      159276396.00000000      
134761014.00000000      135075549.00000000      112932058.00000000      
93208104.00000000       79207666.00000000       79184776.00000000       
66605080.00000000       56309887.00000000       38815343.00000000       
22896939.00000000
   Val [70]       130588303.00000000      121528073.00000000      
100481210.00000000      100364317.00000000      81321034.00000000       
67941498.00000000       56122257.00000000       55587275.00000000       
45284696.00000000       37590539.00000000       25419400.00000000       
13985768.00000000
   Leu [71]       185879880.00000000      157304360.00000000      
135506127.00000000      134234678.00000000      113905712.00000000      
97371917.00000000       83256145.00000000       82605910.00000000       
70723331.00000000       59096362.00000000       42561125.00000000       
26460468.00000000
   Arg [72]       208817799.00000000      204808943.00000000      
175249608.00000000      173847639.00000000      147678966.00000000      
126755359.00000000      107195863.00000000      106914392.00000000      
91228953.00000000       76783747.00000000       56944814.00000000       
35458540.00000000
   Leu [73]       246607451.00000000      244490250.00000000      
220340394.00000000      219728672.00000000      199892788.00000000      
179503296.00000000      160087146.00000000      160747073.00000000      
137986862.00000000      127028092.00000000      97143513.00000000       
66712350.00000000
   Arg [74]       216332635.00000000      201210587.00000000      
195309311.00000000      194355804.00000000      181850015.00000000      
171200745.00000000      149171678.00000000      150968919.00000000      
130562300.00000000      117108768.00000000      95775114.00000000       
73256915.00000000
   Gly [75]       148679258.00000000      137671954.00000000      
137910479.00000000      137729023.00000000      134621656.00000000      
131473524.00000000      115957005.00000000      118648401.00000000      
105354387.00000000      94992709.00000000       82340100.00000000       
69058779.00000000
   Gly [76]       427099851.00000000      421407757.00000000      
420651051.00000000      419709670.00000000      409555675.00000000      
408432741.00000000      379481245.00000000      388798767.00000000      
367333561.00000000      351897256.00000000      324419576.00000000      
294544547.00000000


SECTION:         used integral errors
Mixing time [s]:               0.01608000              0.03216000             
 0.06432000              0.06432000              0.09648000              
0.12864000              0.16080000              0.16080000              
0.19296000              0.22512000              0.28944000              
0.38592000
Peak name                     I0                      I1                      
I2                      I3                      I4                      I5    
                  I6                      I7                      I8          
            I9                     I10                     I11
    Gln [2]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
    Ile [3]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
    Phe [4]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
    Val [5]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
    Lys [6]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
    Thr [7]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
    Leu [8]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
    Thr [9]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
   Gly [10]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
   Lys [11]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
   Thr [12]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
   Ile [13]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
   Thr [14]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
   Leu [15]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
   Glu [16]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
   Val [17]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
   Glu [18]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
   Ser [20]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
   Asp [21]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
   Thr [22]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
   Ile [23]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
   Asn [25]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
   Val [26]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
   Lys [27]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
   Ala [28]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
   Lys [29]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
   Thr [30]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
   Gln [31]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
   Asp [32]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
   Lys [33]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
   Glu [34]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
   Gly [35]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
   Ile [36]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
   Asp [39]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
   Gln [40]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
   Gln [41]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
   Arg [42]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
   Leu [43]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
   Ile [44]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
   Phe [45]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
   Ala [46]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
   Gly [47]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
   Lys [48]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
   Gln [49]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
   Leu [50]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
   Glu [51]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
   Asp [52]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
   Arg [54]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
   Thr [55]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
   Leu [56]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
   Ser [57]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
   Asp [58]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
   Tyr [59]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
   Asn [60]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
   Ile [61]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
   Gln [62]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
   Lys [63]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
   Glu [64]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
   Ser [65]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
   Thr [66]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
   Leu [67]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
   His [68]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
   Leu [69]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
   Val [70]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
   Leu [71]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
   Arg [72]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
   Leu [73]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
   Arg [74]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
   Gly [75]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969
   Gly [76]       867432.75711818         871216.05764824         
867483.88684028         883527.79930409         870315.49482260         
850240.39454618         856787.17203265         873619.75283562         
860701.77776358         910354.71448385         883775.37135706         
887909.60037969


SECTION:         details
fitted function:         f(t) = I0 * e-t/T2  to fit I0 and T2
Random error estimation of data:         RMS per plane/spectrum
Systematic error estimation of data:     average variance calculation
Fit parameter Error estimation method:   from fit using calculated y 
uncertainties
Confidence level:        95%
used peaks:      peaks from
 E:\data\dynamic\nmr\sample_ber\2D-Ref\pdata\10\peaklist.xml
used integrals:  peak intensities
used mixing times:       all non-zero integrals used


SECTION:         results
Peak name          F1 [ppm]       F2 [ppm]           T2[s]         error      
    scale
Gln [2]     122.508           8.898        0.1752        0.0026246        
2.22814
Ile [3]     114.800           8.280        0.1729        0.0027396        
2.22814
Phe [4]     118.172           8.565        0.1755        0.0034870        
2.22814
Val [5]     120.902           9.256        0.1892        0.0033071        
2.22814
Lys [6]     127.647           8.923        0.1733        0.0027495        
2.22814
Thr [7]     115.121           8.703        0.1799        0.0026350        
2.22814
Leu [8]     120.902           9.061        0.1957        0.0037903        
2.22814
Thr [9]     105.486           7.596        0.1971        0.0058532        
2.22814
Gly [10]            108.858           7.784        0.2161        0.0028683    
    2.22814
Lys [11]            121.545           7.230        0.2134        0.0027722    
    2.22814
Thr [12]            120.260           8.589        0.1924        0.0031211    
    2.22814
Ile [13]            127.326           9.508        0.1787        0.0035306    
    2.22814
Thr [14]            121.223           8.679        0.1842        0.0025933    
    2.22814
Leu [15]            124.917           8.695        0.1828        0.0032981    
    2.22814
Glu [16]            122.139           8.082        0.1940        0.0024779    
    2.22814
Val [17]            117.209           8.898        0.1720        0.0024981    
    2.22814
Glu [18]            119.136           8.630        0.1729        0.0028908    
    2.22814
Ser [20]            103.077           6.994        0.1718        0.0024222    
    2.22814
Asp [21]            123.472           8.003        0.1697        0.0019857    
    2.22814
Thr [22]            108.697           7.832        0.1873        0.0034072    
    2.22814
Ile [23]            120.902           8.483        0.1443        0.0029650    
    2.22814
Asn [25]            121.063           7.889        0.1263        0.0021451    
    2.22814
Val [26]            122.187           8.085        0.1940        0.0024779    
    2.22814
Lys [27]            118.654           8.516        0.1668        0.0032640    
    2.22814
Ala [28]            123.151           7.946        0.1729        0.0027624    
    2.22814
Lys [29]            119.939           7.824        0.1798        0.0034439    
    2.22814
Thr [30]            120.902           8.247        0.1750        0.0028418    
    2.22814
Gln [31]            123.151           8.516        0.1738        0.0024962    
    2.22814
Asp [32]            119.457           7.979        0.1698        0.0024069    
    2.22814
Lys [33]            115.121           7.401        0.1811        0.0024695    
    2.22814
Glu [34]            113.997           8.687        0.1787        0.0025609    
    2.22814
Gly [35]            108.537           8.459        0.1735        0.0021464    
    2.22814
Ile [36]            119.939           6.124        0.1903        0.0024469    
    2.22814
Asp [39]            113.194           8.483        0.1815        0.0022682    
    2.22814
Gln [40]            116.566           7.784        0.1781        0.0026948    
    2.22814
Gln [41]            117.690           7.434        0.1842        0.0034371    
    2.22814
Arg [42]            122.669           8.467        0.1860        0.0040482    
    2.22814
Leu [43]            124.114           8.776        0.1858        0.0045200    
    2.22814
Ile [44]            122.026           9.085        0.1862        0.0039150    
    2.22814
Phe [45]            124.756           8.817        0.1779        0.0038898    
    2.22814
Ala [46]            132.465           8.931        0.1852        0.0083431    
    2.22814
Gly [47]            102.113           8.052        0.1794        0.0027646    
    2.22814
Lys [48]            121.705           7.946        0.1762        0.0028455    
    2.22814
Gln [49]            122.669           8.589        0.1963        0.0029805    
    2.22814
Leu [50]            125.399           8.516        0.1834        0.0036392    
    2.22814
Glu [51]            122.829           8.337        0.1870        0.0036362    
    2.22814
Asp [52]            120.099           8.109        0.1877        0.0028644    
    2.22814
Arg [54]            118.975           7.426        0.1772        0.0032809    
    2.22814
Thr [55]            108.537           8.792        0.1705        0.0037758    
    2.22814
Leu [56]            117.690           8.117        0.1717        0.0028910    
    2.22814
Ser [57]            113.194           8.434        0.1819        0.0023399    
    2.22814
Asp [58]            124.114           7.897        0.1842        0.0027789    
    2.22814
Tyr [59]            115.442           7.222        0.1840        0.0029392    
    2.22814
Asn [60]            115.603           8.109        0.1784        0.0022754    
    2.22814
Ile [61]            118.493           7.206        0.1817        0.0033021    
    2.22814
Gln [62]            124.596           7.572        0.2121        0.0031671    
    2.22814
Lys [63]            120.260           8.434        0.1772        0.0018053    
    2.22814
Glu [64]            114.318           9.272        0.1773        0.0033416    
    2.22814
Ser [65]            114.639           7.629        0.1817        0.0027447    
    2.22814
Thr [66]            117.048           8.670        0.1837        0.0028440    
    2.22814
Leu [67]            127.486           9.370        0.1776        0.0036798    
    2.22814
His [68]            119.136           9.191        0.1833        0.0038515    
    2.22814
Leu [69]            123.632           8.255        0.1896        0.0030188    
    2.22814
Val [70]            126.362           9.134        0.1670        0.0033445    
    2.22814
Leu [71]            122.669           8.044        0.1882        0.0028720    
    2.22814
Arg [72]            123.472           8.557        0.2069        0.0026405    
    2.22814
Leu [73]            124.114           8.288        0.2950        0.0035617    
    2.22814
Arg [74]            121.545           8.378        0.3525        0.0053543    
    2.22814
Gly [75]            110.624           8.426        0.4995        0.013375     
    2.22814
Gly [76]            114.800           7.889        0.9813        0.014643     
    2.22814

Project:        Dynamic method/Hetero NOE
Date:           Tuesday, November 30, 2010 2:20:25 PM
User:           neidig
Computer:       moertel2


SECTION:         sample information 
sample name:     ubiquitine
Description/Title:       standard demo sample
Origin:  in-house
Date of preparation:     06 / 2005
Solvent:         90% H2O + 10% D2O
pH:      7.0
Sample tube:     normal 
Tube diameter (mm):      3
Concentration (mM):      10.00
weight (Daltons):        8900
correlation time (ns):   12.40
Labelling:       15N    
AminoAcid storage:       FASTA file 
AminoAcid file:  E:\data\dynamic\nmr\sample_ber\ubi_fasta_.txt
         0   M Q I F V K T L T G 
         10  K T I T L E V E P S 
         20  D T I E N V K A K T 
         30  Q D K E G I P P D Q 
         40  Q R L I F A G K Q L 
         50  E D G R T L S D Y N 
         60  I Q K E S T L H L V 
         70  L R L R G G 


SECTION:         relevant parameters
Proton frequency[MHz]:   600.130
X nucleus frequency[MHz]:        60.811


SECTION:         used integrals
Spectrum [ ]:                  0                       1
Peak name                     I0                      I1
    Gln [2]       2484767696.00000000     1724721079.00000000
    Ile [3]       2234595193.00000000     1578022097.00000000
    Phe [4]       2215261468.00000000     1671442862.00000000
    Val [5]       2389670626.00000000     1759875525.00000000
    Lys [6]       2350313676.00000000     1705626432.00000000
    Thr [7]       2607954810.00000000     1926183187.00000000
    Leu [8]       2079885657.00000000     1435499968.00000000
    Thr [9]       2106601440.00000000     1278311876.00000000
   Gly [10]       3286280487.00000000     1912827838.00000000
   Lys [11]       2810756456.00000000     1541660756.00000000
   Thr [12]       2992565775.00000000     1976528188.00000000
   Ile [13]       2135853139.00000000     1592885920.00000000
   Thr [14]       2755864606.00000000     2090497454.00000000
   Leu [15]       2271249685.00000000     1762407144.00000000
   Glu [16]       3643079069.00000000     2777911918.00000000
   Val [17]       2460010214.00000000     1760467011.00000000
   Glu [18]       2661439547.00000000     1848801780.00000000
   Ser [20]       2644458409.00000000     1904190267.00000000
   Asp [21]       3550665745.00000000     2684776088.00000000
   Thr [22]       2305655377.00000000     1622275174.00000000
   Ile [23]       1710629041.00000000     1189164211.00000000
   Asn [25]       1973516562.00000000     1455425254.00000000
   Val [26]       4161685698.00000000     2777911918.00000000
   Lys [27]       1927097871.00000000     1464384947.00000000
   Ala [28]       2029208031.00000000     1526207902.00000000
   Lys [29]       1737842657.00000000     1295707221.00000000
   Thr [30]       2337583422.00000000     1715460155.00000000
   Gln [31]       3157294174.00000000     2335942817.00000000
   Asp [32]       2435680936.00000000     1792373807.00000000
   Lys [33]       2294410893.00000000     1757672995.00000000
   Glu [34]       2668445591.00000000     1950392202.00000000
   Gly [35]       2850950693.00000000     2217348062.00000000
   Ile [36]       2771802590.00000000     2192543886.00000000
   Asp [39]       2639396304.00000000     2028448238.00000000
   Gln [40]       2386944574.00000000     1810042687.00000000
   Gln [41]       2127920594.00000000     1636034446.00000000
   Arg [42]       2036520226.00000000     1538147068.00000000
   Leu [43]       1876154334.00000000     1427179485.00000000
   Ile [44]       1837514346.00000000     1377586638.00000000
   Phe [45]       1799781458.00000000     1397679547.00000000
   Ala [46]       1254846799.00000000     939574502.00000000
   Gly [47]       2403816723.00000000     1806876326.00000000
   Lys [48]       2284741309.00000000     1620961933.00000000
   Gln [49]       2599824345.00000000     1610524192.00000000
   Leu [50]       1658996520.00000000     1206369036.00000000
   Glu [51]       1803009162.00000000     1305290233.00000000
   Asp [52]       2122559840.00000000     1653593790.00000000
   Arg [54]       1888967705.00000000     1475464750.00000000
   Thr [55]       2063241152.00000000     1572467023.00000000
   Leu [56]       2154291961.00000000     1656045192.00000000
   Ser [57]       2541894838.00000000     2000016876.00000000
   Asp [58]       2510178327.00000000     1845674873.00000000
   Tyr [59]       2503521455.00000000     1856748011.00000000
   Asn [60]       2882287699.00000000     2212435781.00000000
   Ile [61]       1940787322.00000000     1431203477.00000000
   Gln [62]       2241183289.00000000     1356094488.00000000
   Lys [63]       2608254924.00000000     2076002930.00000000
   Glu [64]       1997262208.00000000     1432033886.00000000
   Ser [65]       2346907716.00000000     1693720911.00000000
   Thr [66]       2790787889.00000000     1940614944.00000000
   Leu [67]       2120874863.00000000     1606991015.00000000
   His [68]       1727380808.00000000     1258424736.00000000
   Leu [69]       2449828278.00000000     1631817076.00000000
   Val [70]       1793355354.00000000     1316452163.00000000
   Leu [71]       2519329129.00000000     1832361848.00000000
   Arg [72]       3034549314.00000000     1880967979.00000000
   Leu [73]       3308806270.00000000     1123448564.00000000
   Arg [74]       2739300800.00000000     450934131.00000000
   Gly [75]       2098705816.00000000     -905726719.00000000
   Gly [76]       2954560385.00000000     -3849947850.00000000


SECTION:         used integral errors
Spectrum [ ]:                  0                       1
Peak name                     I0                      I1
    Gln [2]       303490.39762158         263518.83871627
    Ile [3]       303490.39762158         263518.83871627
    Phe [4]       303490.39762158         263518.83871627
    Val [5]       303490.39762158         263518.83871627
    Lys [6]       303490.39762158         263518.83871627
    Thr [7]       303490.39762158         263518.83871627
    Leu [8]       303490.39762158         263518.83871627
    Thr [9]       303490.39762158         263518.83871627
   Gly [10]       303490.39762158         263518.83871627
   Lys [11]       303490.39762158         263518.83871627
   Thr [12]       303490.39762158         263518.83871627
   Ile [13]       303490.39762158         263518.83871627
   Thr [14]       303490.39762158         263518.83871627
   Leu [15]       303490.39762158         263518.83871627
   Glu [16]       303490.39762158         263518.83871627
   Val [17]       303490.39762158         263518.83871627
   Glu [18]       303490.39762158         263518.83871627
   Ser [20]       303490.39762158         263518.83871627
   Asp [21]       303490.39762158         263518.83871627
   Thr [22]       303490.39762158         263518.83871627
   Ile [23]       303490.39762158         263518.83871627
   Asn [25]       303490.39762158         263518.83871627
   Val [26]       303490.39762158         263518.83871627
   Lys [27]       303490.39762158         263518.83871627
   Ala [28]       303490.39762158         263518.83871627
   Lys [29]       303490.39762158         263518.83871627
   Thr [30]       303490.39762158         263518.83871627
   Gln [31]       303490.39762158         263518.83871627
   Asp [32]       303490.39762158         263518.83871627
   Lys [33]       303490.39762158         263518.83871627
   Glu [34]       303490.39762158         263518.83871627
   Gly [35]       303490.39762158         263518.83871627
   Ile [36]       303490.39762158         263518.83871627
   Asp [39]       303490.39762158         263518.83871627
   Gln [40]       303490.39762158         263518.83871627
   Gln [41]       303490.39762158         263518.83871627
   Arg [42]       303490.39762158         263518.83871627
   Leu [43]       303490.39762158         263518.83871627
   Ile [44]       303490.39762158         263518.83871627
   Phe [45]       303490.39762158         263518.83871627
   Ala [46]       303490.39762158         263518.83871627
   Gly [47]       303490.39762158         263518.83871627
   Lys [48]       303490.39762158         263518.83871627
   Gln [49]       303490.39762158         263518.83871627
   Leu [50]       303490.39762158         263518.83871627
   Glu [51]       303490.39762158         263518.83871627
   Asp [52]       303490.39762158         263518.83871627
   Arg [54]       303490.39762158         263518.83871627
   Thr [55]       303490.39762158         263518.83871627
   Leu [56]       303490.39762158         263518.83871627
   Ser [57]       303490.39762158         263518.83871627
   Asp [58]       303490.39762158         263518.83871627
   Tyr [59]       303490.39762158         263518.83871627
   Asn [60]       303490.39762158         263518.83871627
   Ile [61]       303490.39762158         263518.83871627
   Gln [62]       303490.39762158         263518.83871627
   Lys [63]       303490.39762158         263518.83871627
   Glu [64]       303490.39762158         263518.83871627
   Ser [65]       303490.39762158         263518.83871627
   Thr [66]       303490.39762158         263518.83871627
   Leu [67]       303490.39762158         263518.83871627
   His [68]       303490.39762158         263518.83871627
   Leu [69]       303490.39762158         263518.83871627
   Val [70]       303490.39762158         263518.83871627
   Leu [71]       303490.39762158         263518.83871627
   Arg [72]       303490.39762158         263518.83871627
   Leu [73]       303490.39762158         263518.83871627
   Arg [74]       303490.39762158         263518.83871627
   Gly [75]       303490.39762158         263518.83871627
   Gly [76]       303490.39762158         263518.83871627


SECTION:         details
Random error estimation of data:         RMS per plane/spectrum
Systematic error estimation of data:     none
used peaks:      peaks from
 E:\data\dynamic\nmr\sample_ber\2D-Ref\pdata\10\peaklist.xml
used integrals:  area integral


SECTION:         results
Peak name          F1 [ppm]       F2 [ppm]           NOE[none]     error      
    scale
Gln [2]     122.508           8.898        0.6941        0.00013578       
1.00000
Ile [3]     114.800           8.280        0.7062        0.00015200       
1.00000
Phe [4]     118.172           8.565        0.7545        0.00015759       
1.00000
Val [5]     120.902           9.256        0.7365        0.00014460       
1.00000
Lys [6]     127.647           8.914        0.7257        0.00014612       
1.00000
Thr [7]     115.121           8.703        0.7386        0.00013265       
1.00000
Leu [8]     120.902           9.061        0.6902        0.00016185       
1.00000
Thr [9]     105.486           7.596        0.6068        0.00015261       
1.00000
Gly [10]            108.858           7.784        0.5821        9.6538e-05   
    1.00000
Lys [11]            121.545           7.230        0.5485        0.00011089   
    1.00000
Thr [12]            120.260           8.589        0.6605        0.00011064   
    1.00000
Ile [13]            127.326           9.508        0.7458        0.00016264   
    1.00000
Thr [14]            121.223           8.679        0.7586        0.00012697   
    1.00000
Leu [15]            124.756           8.695        0.7760        0.00015560   
    1.00000
Glu [16]            122.131           8.081        0.7625        9.6267e-05   
    1.00000
Val [17]            117.209           8.898        0.7156        0.00013881   
    1.00000
Glu [18]            118.975           8.630        0.6947        0.00012680   
    1.00000
Ser [20]            103.077           6.994        0.7201        0.00012946   
    1.00000
Asp [21]            123.472           8.003        0.7561        9.8413e-05   
    1.00000
Thr [22]            108.697           7.832        0.7036        0.00014711   
    1.00000
Ile [23]            120.902           8.483        0.6952        0.00019734   
    1.00000
Asn [25]            121.063           7.889        0.7375        0.00017519   
    1.00000
Val [26]            122.026           8.076        0.6675        7.9868e-05   
    1.00000
Lys [27]            118.654           8.516        0.7599        0.00018171   
    1.00000
Ala [28]            123.151           7.946        0.7521        0.00017181   
    1.00000
Lys [29]            119.778           7.824        0.7456        0.00019987   
    1.00000
Thr [30]            120.902           8.247        0.7339        0.00014760   
    1.00000
Gln [31]            123.151           8.516        0.7399        0.00010965   
    1.00000
Asp [32]            119.457           7.979        0.7359        0.00014182   
    1.00000
Lys [33]            115.121           7.393        0.7661        0.00015316   
    1.00000
Glu [34]            113.997           8.687        0.7309        0.00012908   
    1.00000
Gly [35]            108.537           8.459        0.7778        0.00012409   
    1.00000
Ile [36]            119.939           6.124        0.7910        0.00012861   
    1.00000
Asp [39]            113.194           8.483        0.7685        0.00013333   
    1.00000
Gln [40]            116.566           7.784        0.7583        0.00014657   
    1.00000
Gln [41]            117.690           7.434        0.7688        0.00016541   
    1.00000
Arg [42]            122.669           8.467        0.7553        0.00017150   
    1.00000
Leu [43]            124.114           8.776        0.7607        0.00018673   
    1.00000
Ile [44]            122.026           9.085        0.7497        0.00018947   
    1.00000
Phe [45]            124.756           8.809        0.7766        0.00019643   
    1.00000
Ala [46]            132.465           8.931        0.7488        0.00027730   
    1.00000
Gly [47]            102.113           8.052        0.7517        0.00014500   
    1.00000
Lys [48]            121.705           7.946        0.7095        0.00014894   
    1.00000
Gln [49]            122.669           8.589        0.6195        0.00012451   
    1.00000
Leu [50]            125.399           8.516        0.7272        0.00020719   
    1.00000
Glu [51]            122.829           8.337        0.7240        0.00019029   
    1.00000
Asp [52]            119.939           8.109        0.7791        0.00016680   
    1.00000
Arg [54]            118.975           7.426        0.7811        0.00018764   
    1.00000
Thr [55]            108.537           8.792        0.7621        0.00016994   
    1.00000
Leu [56]            117.690           8.109        0.7687        0.00016337   
    1.00000
Ser [57]            113.194           8.434        0.7868        0.00013990   
    1.00000
Asp [58]            124.114           7.897        0.7353        0.00013756   
    1.00000
Tyr [59]            115.442           7.222        0.7417        0.00013843   
    1.00000
Asn [60]            115.603           8.109        0.7676        0.00012203   
    1.00000
Ile [61]            118.493           7.206        0.7374        0.00017814   
    1.00000
Gln [62]            124.596           7.572        0.6051        0.00014331   
    1.00000
Lys [63]            120.260           8.434        0.7959        0.00013706   
    1.00000
Glu [64]            114.318           9.272        0.7170        0.00017111   
    1.00000
Ser [65]            114.639           7.629        0.7217        0.00014600   
    1.00000
Thr [66]            117.048           8.670        0.6954        0.00012097   
    1.00000
Leu [67]            127.486           9.378        0.7577        0.00016491   
    1.00000
His [68]            119.136           9.191        0.7285        0.00019914   
    1.00000
Leu [69]            123.632           8.255        0.6661        0.00013557   
    1.00000
Val [70]            126.362           9.134        0.7341        0.00019242   
    1.00000
Leu [71]            122.829           8.052        0.7273        0.00013645   
    1.00000
Arg [72]            123.472           8.557        0.6199        0.00010670   
    1.00000
Leu [73]            124.114           8.288        0.3395        8.5514e-05   
    1.00000
Arg [74]            121.545           8.378        0.1646        9.7913e-05   
    1.00000
Gly [75]            110.624           8.426       -0.4316        0.00014022   
    1.00000
Gly [76]            114.639           7.889        -1.303        0.00016084   
    1.00000