Re: Addition of PDC support to relax 1.3.10 and an inconsistency in the error calculation.Re: Addition of PDC support to relax 1.3.10 and an inconsistency in the error calculation.|
Dear Edward, below is the document I had recently sent. I have added 3 pictures and marked those options that you recommend, i.e. peak intensities, variance averaging in case of replicates and fit using the determined integral (or intensity) errors. That picture still contains the word Monte Carlo. There will be an internal meeting here at Bruker about this topic and I have to wait what comes out. Your statement is that the PDC is rather doing bootstrapping and that this is not useful to determine the errors of the fit parameters. I will put this into the discussion. In the output I changed "used integral errors" just into "integrals" not as I proposed yesterday "experimental integral errors" which I think sounds stupid. In fact I now write integrals and integral errors for the 2 tables. Strictly spoken integrals could be intensities of course. I also attached a new output example and this time I adjusted "variance averaging" instead of "worst case.." Variance averaging results in one number that is added to the base plane RMSD. We then have identical numbers in each column. Yesterday we used the "worst case.." option produces a number for each peak that was added to the base plane RMSD. All error numbers in the table then were different. Best regards, Peter
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Attachment:
testT1_rel.doc
Description: MS-Word document
$##1.0
Project: Dynamic method/T1
Date: Tuesday, February 22, 2011 10:53:48 AM
User: neidig
Computer: moertel2
generated by: ProteinCenter 1.1.5 (2011 Feb/22)
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
Temperature (K): 308.0
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
PDB file: E:\data\dynamic\nmr\sample_ber\1UBQ_H.pdb
SECTION: relevant parameters
Proton frequency[MHz]: 600.130
X nucleus frequency[MHz]: 60.811
SECTION: 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: 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 spectrum (or trace/plane)
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 time: all values (including replicates) used
SECTION: results
Peak name F1 [ppm] F2 [ppm] T1 [s] error
errorScale
Gln [2] 122.508 8.898 0.4560 0.0068944
2.2281
Ile [3] 114.800 8.280 0.4289 0.0066831
2.2281
Phe [4] 118.172 8.565 0.4258 0.0082278
2.2281
Val [5] 120.902 9.256 0.4446 0.0073507
2.2281
Lys [6] 127.647 8.914 0.4387 0.0067408
2.2281
Thr [7] 115.121 8.703 0.4505 0.0065654
2.2281
Leu [8] 120.902 9.061 0.4464 0.0097167
2.2281
Thr [9] 105.486 7.596 0.5081 0.018150
2.2281
Gly [10] 108.858 7.784 0.4789 0.0069071
2.2281
Lys [11] 121.545 7.230 0.5006 0.0069525
2.2281
Thr [12] 120.260 8.581 0.4620 0.0083643
2.2281
Ile [13] 127.326 9.508 0.4400 0.0083279
2.2281
Thr [14] 121.223 8.679 0.4547 0.0063159
2.2281
Leu [15] 124.756 8.695 0.4387 0.0079068
2.2281
Glu [16] 122.139 8.081 0.4791 0.0059839
2.2281
Val [17] 117.209 8.898 0.4377 0.0063469
2.2281
Glu [18] 119.136 8.630 0.4744 0.0078907
2.2281
Ser [20] 103.077 6.994 0.4458 0.0061582
2.2281
Asp [21] 123.472 8.003 0.4257 0.0048213
2.2281
Thr [22] 108.697 7.832 0.4395 0.0078749
2.2281
Ile [23] 120.902 8.483 0.4053 0.0082766
2.2281
Asn [25] 121.063 7.889 0.4174 0.0070222
2.2281
Val [26] 122.187 8.076 0.4687 0.0056780
2.2281
Lys [27] 118.654 8.516 0.4233 0.0081709
2.2281
Ala [28] 123.151 7.946 0.4193 0.0065113
2.2281
Lys [29] 119.778 7.824 0.4297 0.0077809
2.2281
Thr [30] 120.902 8.247 0.4131 0.0063654
2.2281
Gln [31] 123.151 8.516 0.4215 0.0058624
2.2281
Asp [32] 119.457 7.979 0.4268 0.0058742
2.2281
Lys [33] 115.121 7.393 0.4560 0.0060817
2.2281
Glu [34] 113.997 8.687 0.4468 0.0062499
2.2281
Gly [35] 108.537 8.459 0.4452 0.0052284
2.2281
Ile [36] 119.939 6.124 0.5022 0.0060943
2.2281
Asp [39] 113.194 8.483 0.4360 0.0053834
2.2281
Gln [40] 116.566 7.784 0.4435 0.0064664
2.2281
Gln [41] 117.690 7.434 0.4496 0.0082079
2.2281
Arg [42] 122.669 8.467 0.4385 0.0093080
2.2281
Leu [43] 124.114 8.776 0.4603 0.011068
2.2281
Ile [44] 122.026 9.085 0.4387 0.0088293
2.2281
Phe [45] 124.756 8.809 0.4413 0.0094487
2.2281
Ala [46] 132.465 8.931 0.4602 0.022834
2.2281
Gly [47] 102.113 8.044 0.4563 0.0068961
2.2281
Lys [48] 121.705 7.946 0.4542 0.0071454
2.2281
Gln [49] 122.669 8.589 0.4730 0.0071233
2.2281
Leu [50] 125.399 8.516 0.4455 0.0087348
2.2281
Glu [51] 122.829 8.337 0.4687 0.0090864
2.2281
Asp [52] 119.939 8.109 0.4888 0.0070756
2.2281
Arg [54] 118.975 7.426 0.4562 0.0081824
2.2281
Thr [55] 108.537 8.792 0.4395 0.0098878
2.2281
Leu [56] 117.690 8.109 0.4221 0.0070906
2.2281
Ser [57] 113.194 8.434 0.4351 0.0055263
2.2281
Asp [58] 124.114 7.897 0.4207 0.0064053
2.2281
Tyr [59] 115.442 7.222 0.4493 0.0069618
2.2281
Asn [60] 115.603 8.109 0.4377 0.0053400
2.2281
Ile [61] 118.493 7.206 0.4269 0.0074409
2.2281
Gln [62] 124.596 7.572 0.5066 0.0073560
2.2281
Lys [63] 120.260 8.434 0.4619 0.0046613
2.2281
Glu [64] 114.318 9.272 0.4312 0.0080626
2.2281
Ser [65] 114.639 7.629 0.4568 0.0070215
2.2281
Thr [66] 117.048 8.662 0.4584 0.0071943
2.2281
Leu [67] 127.486 9.370 0.4409 0.0087785
2.2281
His [68] 119.136 9.191 0.4451 0.0089911
2.2281
Leu [69] 123.632 8.255 0.4447 0.0069606
2.2281
Val [70] 126.362 9.134 0.4319 0.0084928
2.2281
Leu [71] 122.669 8.044 0.4596 0.0067783
2.2281
Arg [72] 123.472 8.557 0.4622 0.0059132
2.2281
Leu [73] 124.114 8.288 0.5386 0.0063631
2.2281
Arg [74] 121.545 8.378 0.6201 0.0094987
2.2281
Gly [75] 110.624 8.426 0.8601 0.021561
2.2281
Gly [76] 114.800 7.889 1.311 0.011319
2.2281