Author: bugman
Date: Tue Oct 8 11:10:31 2013
New Revision: 21018
URL: http://svn.gna.org/viewcvs/relax?rev=21018&view=rev
Log:
Added Remco Spranger's truncated ClpP data to
test_suite/shared_data/dispersion/Spranger_ClpP.
This is the data attached to https://gna.org/task/?7712#comment6, and it will
be used for testing
the implementation of the 'MQ NS 2-site' model, when added to relax.
Added:
branches/relax_disp/test_suite/shared_data/dispersion/Spranger_ClpP/
branches/relax_disp/test_suite/shared_data/dispersion/Spranger_ClpP/README
branches/relax_disp/test_suite/shared_data/dispersion/Spranger_ClpP/res135a_600.out
branches/relax_disp/test_suite/shared_data/dispersion/Spranger_ClpP/res135a_800.out
branches/relax_disp/test_suite/shared_data/dispersion/Spranger_ClpP/res135b_600.out
branches/relax_disp/test_suite/shared_data/dispersion/Spranger_ClpP/res135b_800.out
branches/relax_disp/test_suite/shared_data/dispersion/Spranger_ClpP/res137a_600.out
branches/relax_disp/test_suite/shared_data/dispersion/Spranger_ClpP/res137a_800.out
branches/relax_disp/test_suite/shared_data/dispersion/Spranger_ClpP/res137b_600.out
branches/relax_disp/test_suite/shared_data/dispersion/Spranger_ClpP/res137b_800.out
Added:
branches/relax_disp/test_suite/shared_data/dispersion/Spranger_ClpP/README
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/dispersion/Spranger_ClpP/README?rev=21018&view=auto
==============================================================================
---
branches/relax_disp/test_suite/shared_data/dispersion/Spranger_ClpP/README
(added)
+++
branches/relax_disp/test_suite/shared_data/dispersion/Spranger_ClpP/README
Tue Oct 8 11:10:31 2013
@@ -1,0 +1,31 @@
+The .out file have the intensities from the spectra. The columns are as
follows:
+
+peak_number chemical_shift_proton chemical_shift_carbon int_reference
int_ncyc=12,1,10,2,8,3,6,4,5,1,2,3
+
+The BigT (relaxation time) was 15 ms
+
+The filename indicate the residue number (135 or 137; there were 2
exchanging peaks) and the state (state a or b; both states were visible in
the spectra) and the field (600 or 800).
+
+To get the R2 value you need to do:
+
+y = - (1/BigT)* log (int_ncyc/int_reference)
+
+there are some duplicates that you can use to get an error estimate
+
+You cannot use any approximation in the fitting (like Carver Richards ) but
have to do all fully numerically.
+
+The following Dw were fixed in the fitting (extracted from the spectra
directly):
+
+DwC_135=0.625;
+DwH_135=0.033;
+DwC_137=0.981;
+DwH_137=0.010;
+
+Those are values in ppm.
+
+
+The paper reference is:
+
+ Remco Sprangers, Anna Gribun, Peter M. Hwang, Walid A. Houry, and Lewis
E. Kay (2005) Quantitative NMR spectroscopy of supramolecular complexes:
Dynamic side pores in ClpP are important for product release, PNAS, 102 (46),
16678-16683. (doi: http://dx.doi.org/10.1073/pnas.0507370102)
+
+
Added:
branches/relax_disp/test_suite/shared_data/dispersion/Spranger_ClpP/res135a_600.out
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/dispersion/Spranger_ClpP/res135a_600.out?rev=21018&view=auto
==============================================================================
---
branches/relax_disp/test_suite/shared_data/dispersion/Spranger_ClpP/res135a_600.out
(added)
+++
branches/relax_disp/test_suite/shared_data/dispersion/Spranger_ClpP/res135a_600.out
Tue Oct 8 11:10:31 2013
@@ -1,0 +1,2 @@
+9 1.087 13.555 400991.7000 259000.5390 182250.7277 257155.9772 223312.2777
252584.6718 235783.1196 248093.5648 241637.5984 247171.2839 181208.1492
224956.3437 237066.2930
+
Added:
branches/relax_disp/test_suite/shared_data/dispersion/Spranger_ClpP/res135a_800.out
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/dispersion/Spranger_ClpP/res135a_800.out?rev=21018&view=auto
==============================================================================
---
branches/relax_disp/test_suite/shared_data/dispersion/Spranger_ClpP/res135a_800.out
(added)
+++
branches/relax_disp/test_suite/shared_data/dispersion/Spranger_ClpP/res135a_800.out
Tue Oct 8 11:10:31 2013
@@ -1,0 +1,2 @@
+9 1.085 13.556 9705330.0000 5456336.5260 3794784.0300 5503892.6430
4611972.8160 5364135.8910 4985628.0210 5356371.6270 5106944.6460 5147707.0320
3776343.9030 4623619.2120 4798315.1520
+
Added:
branches/relax_disp/test_suite/shared_data/dispersion/Spranger_ClpP/res135b_600.out
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/dispersion/Spranger_ClpP/res135b_600.out?rev=21018&view=auto
==============================================================================
---
branches/relax_disp/test_suite/shared_data/dispersion/Spranger_ClpP/res135b_600.out
(added)
+++
branches/relax_disp/test_suite/shared_data/dispersion/Spranger_ClpP/res135b_600.out
Tue Oct 8 11:10:31 2013
@@ -1,0 +1,2 @@
+12 1.062 12.960 376293.3000 205004.5898 127337.6527 202746.8300 161166.4204
196425.1026 173094.9180 192172.9883 182615.1385 188635.8313 126697.9541
158720.5139 174299.0566
+
Added:
branches/relax_disp/test_suite/shared_data/dispersion/Spranger_ClpP/res135b_800.out
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/dispersion/Spranger_ClpP/res135b_800.out?rev=21018&view=auto
==============================================================================
---
branches/relax_disp/test_suite/shared_data/dispersion/Spranger_ClpP/res135b_800.out
(added)
+++
branches/relax_disp/test_suite/shared_data/dispersion/Spranger_ClpP/res135b_800.out
Tue Oct 8 11:10:31 2013
@@ -1,0 +1,2 @@
+12 1.051 12.930 6448975.0000 2788536.7900 1394913.2925 2689222.5750
1898578.2400 2672455.2400 2129451.5450 2532512.4825 2311312.6400 2504136.9925
1400717.3700 1930178.2175 2251337.1725
+
Added:
branches/relax_disp/test_suite/shared_data/dispersion/Spranger_ClpP/res137a_600.out
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/dispersion/Spranger_ClpP/res137a_600.out?rev=21018&view=auto
==============================================================================
---
branches/relax_disp/test_suite/shared_data/dispersion/Spranger_ClpP/res137a_600.out
(added)
+++
branches/relax_disp/test_suite/shared_data/dispersion/Spranger_ClpP/res137a_600.out
Tue Oct 8 11:10:31 2013
@@ -1,0 +1,2 @@
+8 1.061 13.573 376544.8000 252285.0160 166922.3098 250214.0196 208794.0916
247051.0433 223178.1030 242419.5422 231650.3610 238691.7487 165001.9314
211203.9783 224571.3187
+
Added:
branches/relax_disp/test_suite/shared_data/dispersion/Spranger_ClpP/res137a_800.out
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/dispersion/Spranger_ClpP/res137a_800.out?rev=21018&view=auto
==============================================================================
---
branches/relax_disp/test_suite/shared_data/dispersion/Spranger_ClpP/res137a_800.out
(added)
+++
branches/relax_disp/test_suite/shared_data/dispersion/Spranger_ClpP/res137a_800.out
Tue Oct 8 11:10:31 2013
@@ -1,0 +1,2 @@
+8 1.045 13.594 9348130.0000 5418176.1480 3489656.9290 5449959.7900
4245920.6460 5351804.4250 4734827.8450 5196625.4670 4917116.3800 5007793.2410
3626139.6270 4332858.2550 4631998.4150
+
Added:
branches/relax_disp/test_suite/shared_data/dispersion/Spranger_ClpP/res137b_600.out
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/dispersion/Spranger_ClpP/res137b_600.out?rev=21018&view=auto
==============================================================================
---
branches/relax_disp/test_suite/shared_data/dispersion/Spranger_ClpP/res137b_600.out
(added)
+++
branches/relax_disp/test_suite/shared_data/dispersion/Spranger_ClpP/res137b_600.out
Tue Oct 8 11:10:31 2013
@@ -1,0 +1,2 @@
+13 1.061 12.610 242397.4000 123986.2701 71895.0688 124713.4623 91601.9775
120471.5078 103406.7308 117829.3761 108448.5968 113296.5448 73131.2956
92692.7658 103891.5256
+
Added:
branches/relax_disp/test_suite/shared_data/dispersion/Spranger_ClpP/res137b_800.out
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/dispersion/Spranger_ClpP/res137b_800.out?rev=21018&view=auto
==============================================================================
---
branches/relax_disp/test_suite/shared_data/dispersion/Spranger_ClpP/res137b_800.out
(added)
+++
branches/relax_disp/test_suite/shared_data/dispersion/Spranger_ClpP/res137b_800.out
Tue Oct 8 11:10:31 2013
@@ -1,0 +1,2 @@
+13 1.055 12.613 4167998.0000 1789321.5414 905289.1656 1721383.1740
1141614.6522 1688872.7896 1424204.9166 1593842.4352 1477555.2910 1547994.4572
928629.9544 1192464.2278 1457965.7004
+
r21018 - /branches/relax_disp/test_suite/shared_data/dispersion/Spranger_ClpP/