Author: bugman
Date: Mon Feb 21 16:40:41 2011
New Revision: 12604
URL: http://svn.gna.org/viewcvs/relax?rev=12604&view=rev
Log:
Updated the Bruker PDC R1 output file.
This is from https://mail.gna.org/public/relax-devel/2011-02/msg00060.html
(Message-id:
<4D6275CE.6040809@xxxxxxxxxxxxxxxxx>).
Modified:
1.3/test_suite/shared_data/pdc_files/testT1.txt
Modified: 1.3/test_suite/shared_data/pdc_files/testT1.txt
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/pdc_files/testT1.txt?rev=12604&r1=12603&r2=12604&view=diff
==============================================================================
--- 1.3/test_suite/shared_data/pdc_files/testT1.txt (original)
+++ 1.3/test_suite/shared_data/pdc_files/testT1.txt Mon Feb 21 16:40:41 2011
@@ -1,10 +1,10 @@
$##1.0
Project: Dynamic method/T1
-Date: Tuesday, January 25, 2011 2:34:26 PM
+Date: Monday, February 21, 2011 11:34:57 AM
User: neidig
Computer: moertel2
-generated by: ProteinCenter 1.1.5 (2011 Jan/25)
+generated by: ProteinCenter 1.1.5 (2011 Feb/21)
SECTION: sample information
@@ -31,6 +31,7 @@
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
@@ -192,82 +193,82 @@
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: worst case per peak scenario
-Fit parameter Error estimation method: from fit using arbitray y
uncertainties
+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 non-zero integrals used
+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 0.0055642
2.22814
-Ile [3] 114.800 8.280 0.4289 0.0040993
2.22814
-Phe [4] 118.172 8.565 0.4259 0.0058593
2.22814
-Val [5] 120.902 9.256 0.4447 0.0078459
2.22814
-Lys [6] 127.647 8.914 0.4388 0.0068723
2.22814
-Thr [7] 115.121 8.703 0.4504 0.0077632
2.22814
-Leu [8] 120.902 9.061 0.4465 0.011841
2.22814
-Thr [9] 105.486 7.596 0.5082 0.018350
2.22814
-Gly [10] 108.858 7.784 0.4790 0.011883
2.22814
-Lys [11] 121.545 7.230 0.5007 0.011447
2.22814
-Thr [12] 120.260 8.581 0.4621 0.013991
2.22814
-Ile [13] 127.326 9.508 0.4401 0.0074423
2.22814
-Thr [14] 121.223 8.679 0.4548 0.0067366
2.22814
-Leu [15] 124.756 8.695 0.4387 0.0095755
2.22814
-Glu [16] 122.139 8.081 0.4793 0.013166
2.22814
-Val [17] 117.209 8.898 0.4378 0.0045095
2.22814
-Glu [18] 119.136 8.630 0.4744 0.0084630
2.22814
-Ser [20] 103.077 6.994 0.4459 0.0078165
2.22814
-Asp [21] 123.472 8.003 0.4256 0.0058344
2.22814
-Thr [22] 108.697 7.832 0.4396 0.0069851
2.22814
-Ile [23] 120.902 8.483 0.4054 0.011480
2.22814
-Asn [25] 121.063 7.889 0.4175 0.0053666
2.22814
-Val [26] 122.187 8.076 0.4688 0.015471
2.22814
-Lys [27] 118.654 8.516 0.4233 0.0059289
2.22814
-Ala [28] 123.151 7.946 0.4193 0.0056136
2.22814
-Lys [29] 119.778 7.824 0.4298 0.0061273
2.22814
-Thr [30] 120.902 8.247 0.4132 0.010655
2.22814
-Gln [31] 123.151 8.516 0.4216 0.0066747
2.22814
-Asp [32] 119.457 7.979 0.4268 0.0093311
2.22814
-Lys [33] 115.121 7.393 0.4560 0.0035919
2.22814
-Glu [34] 113.997 8.687 0.4468 0.0039100
2.22814
-Gly [35] 108.537 8.459 0.4452 0.0042318
2.22814
-Ile [36] 119.939 6.124 0.5023 0.0092235
2.22814
-Asp [39] 113.194 8.483 0.4360 0.0059373
2.22814
-Gln [40] 116.566 7.784 0.4435 0.0036092
2.22814
-Gln [41] 117.690 7.434 0.4496 0.0036133
2.22814
-Arg [42] 122.669 8.467 0.4387 0.016448
2.22814
-Leu [43] 124.114 8.776 0.4603 0.0091587
2.22814
-Ile [44] 122.026 9.085 0.4387 0.0082883
2.22814
-Phe [45] 124.756 8.809 0.4413 0.0052304
2.22814
-Ala [46] 132.465 8.931 0.4604 0.016900
2.22814
-Gly [47] 102.113 8.044 0.4564 0.010048
2.22814
-Lys [48] 121.705 7.946 0.4543 0.013460
2.22814
-Gln [49] 122.669 8.589 0.4731 0.0092575
2.22814
-Leu [50] 125.399 8.516 0.4456 0.0065931
2.22814
-Glu [51] 122.829 8.337 0.4687 0.0064085
2.22814
-Asp [52] 119.939 8.109 0.4888 0.0082688
2.22814
-Arg [54] 118.975 7.426 0.4562 0.0075315
2.22814
-Thr [55] 108.537 8.792 0.4396 0.0066617
2.22814
-Leu [56] 117.690 8.109 0.4221 0.0050821
2.22814
-Ser [57] 113.194 8.434 0.4352 0.0045934
2.22814
-Asp [58] 124.114 7.897 0.4207 0.0047524
2.22814
-Tyr [59] 115.442 7.222 0.4493 0.0054211
2.22814
-Asn [60] 115.603 8.109 0.4377 0.0042069
2.22814
-Ile [61] 118.493 7.206 0.4270 0.0066972
2.22814
-Gln [62] 124.596 7.572 0.5067 0.0066460
2.22814
-Lys [63] 120.260 8.434 0.4619 0.0052284
2.22814
-Glu [64] 114.318 9.272 0.4312 0.0037115
2.22814
-Ser [65] 114.639 7.629 0.4568 0.0047875
2.22814
-Thr [66] 117.048 8.662 0.4585 0.0079772
2.22814
-Leu [67] 127.486 9.370 0.4410 0.012010
2.22814
-His [68] 119.136 9.191 0.4452 0.0033200
2.22814
-Leu [69] 123.632 8.255 0.4447 0.0061155
2.22814
-Val [70] 126.362 9.134 0.4319 0.0049952
2.22814
-Leu [71] 122.669 8.044 0.4596 0.0071340
2.22814
-Arg [72] 123.472 8.557 0.4622 0.0058587
2.22814
-Leu [73] 124.114 8.288 0.5386 0.013172
2.22814
-Arg [74] 121.545 8.378 0.6203 0.026077
2.22814
-Gly [75] 110.624 8.426 0.8604 0.062462
2.22814
-Gly [76] 114.800 7.889 1.310 0.026787
2.22814
+Gln [2] 122.508 8.898 0.4560 0.012326
2.2281
+Ile [3] 114.800 8.280 0.4289 0.0089800
2.2281
+Phe [4] 118.172 8.565 0.4259 0.015866
2.2281
+Val [5] 120.902 9.256 0.4446 0.0084807
2.2281
+Lys [6] 127.647 8.914 0.4386 0.0032737
2.2281
+Thr [7] 115.121 8.703 0.4505 0.012887
2.2281
+Leu [8] 120.902 9.061 0.4464 0.017357
2.2281
+Thr [9] 105.486 7.596 0.5081 0.016893
2.2281
+Gly [10] 108.858 7.784 0.4789 0.0045383
2.2281
+Lys [11] 121.545 7.230 0.5006 0.0087386
2.2281
+Thr [12] 120.260 8.581 0.4621 0.028354
2.2281
+Ile [13] 127.326 9.508 0.4400 0.014724
2.2281
+Thr [14] 121.223 8.679 0.4547 0.011743
2.2281
+Leu [15] 124.756 8.695 0.4387 0.033559
2.2281
+Glu [16] 122.139 8.081 0.4792 0.038163
2.2281
+Val [17] 117.209 8.898 0.4377 0.013371
2.2281
+Glu [18] 119.136 8.630 0.4744 0.025534
2.2281
+Ser [20] 103.077 6.994 0.4458 0.0075985
2.2281
+Asp [21] 123.472 8.003 0.4257 0.0036873
2.2281
+Thr [22] 108.697 7.832 0.4396 0.012438
2.2281
+Ile [23] 120.902 8.483 0.4054 0.018904
2.2281
+Asn [25] 121.063 7.889 0.4174 0.010689
2.2281
+Val [26] 122.187 8.076 0.4688 0.035345
2.2281
+Lys [27] 118.654 8.516 0.4233 0.013666
2.2281
+Ala [28] 123.151 7.946 0.4193 0.014360
2.2281
+Lys [29] 119.778 7.824 0.4298 0.011476
2.2281
+Thr [30] 120.902 8.247 0.4132 0.026029
2.2281
+Gln [31] 123.151 8.516 0.4216 0.023199
2.2281
+Asp [32] 119.457 7.979 0.4268 0.011464
2.2281
+Lys [33] 115.121 7.393 0.4560 0.014005
2.2281
+Glu [34] 113.997 8.687 0.4468 0.0067758
2.2281
+Gly [35] 108.537 8.459 0.4452 0.0072146
2.2281
+Ile [36] 119.939 6.124 0.5023 0.011122
2.2281
+Asp [39] 113.194 8.483 0.4360 0.0041799
2.2281
+Gln [40] 116.566 7.784 0.4435 0.0097303
2.2281
+Gln [41] 117.690 7.434 0.4496 0.010974
2.2281
+Arg [42] 122.669 8.467 0.4386 0.060259
2.2281
+Leu [43] 124.114 8.776 0.4603 0.027054
2.2281
+Ile [44] 122.026 9.085 0.4387 0.012389
2.2281
+Phe [45] 124.756 8.809 0.4413 0.014084
2.2281
+Ala [46] 132.465 8.931 0.4601 0.017401
2.2281
+Gly [47] 102.113 8.044 0.4563 0.0095167
2.2281
+Lys [48] 121.705 7.946 0.4543 0.034380
2.2281
+Gln [49] 122.669 8.589 0.4730 0.0099851
2.2281
+Leu [50] 125.399 8.516 0.4455 0.020395
2.2281
+Glu [51] 122.829 8.337 0.4687 0.018214
2.2281
+Asp [52] 119.939 8.109 0.4888 0.017327
2.2281
+Arg [54] 118.975 7.426 0.4561 0.0059463
2.2281
+Thr [55] 108.537 8.792 0.4396 0.013766
2.2281
+Leu [56] 117.690 8.109 0.4221 0.0064286
2.2281
+Ser [57] 113.194 8.434 0.4351 0.0057569
2.2281
+Asp [58] 124.114 7.897 0.4207 0.010105
2.2281
+Tyr [59] 115.442 7.222 0.4493 0.0055646
2.2281
+Asn [60] 115.603 8.109 0.4377 0.0058785
2.2281
+Ile [61] 118.493 7.206 0.4270 0.010546
2.2281
+Gln [62] 124.596 7.572 0.5067 0.012662
2.2281
+Lys [63] 120.260 8.434 0.4619 0.0094808
2.2281
+Glu [64] 114.318 9.272 0.4312 0.0095453
2.2281
+Ser [65] 114.639 7.629 0.4568 0.0043694
2.2281
+Thr [66] 117.048 8.662 0.4584 0.0054046
2.2281
+Leu [67] 127.486 9.370 0.4410 0.018436
2.2281
+His [68] 119.136 9.191 0.4451 0.0043067
2.2281
+Leu [69] 123.632 8.255 0.4447 0.015813
2.2281
+Val [70] 126.362 9.134 0.4319 0.011793
2.2281
+Leu [71] 122.669 8.044 0.4596 0.0046414
2.2281
+Arg [72] 123.472 8.557 0.4622 0.012209
2.2281
+Leu [73] 124.114 8.288 0.5386 0.016241
2.2281
+Arg [74] 121.545 8.378 0.6202 0.020482
2.2281
+Gly [75] 110.624 8.426 0.8603 0.038094
2.2281
+Gly [76] 114.800 7.889 1.311 0.011609
2.2281
r12604 - /1.3/test_suite/shared_data/pdc_files/testT1.txt