Author: bugman
Date: Tue Nov 19 10:34:14 2013
New Revision: 21514
URL: http://svn.gna.org/viewcvs/relax?rev=21514&view=rev
Log:
Added cmpg_fit input and results files for the 15N SQ CPMG data from Korzhnev
et al., 2005.
Added:
branches/relax_disp/test_suite/shared_data/dispersion/Korzhnev_et_al_2005/cpmg_fit_results/15N_SQ_CPMG.in
branches/relax_disp/test_suite/shared_data/dispersion/Korzhnev_et_al_2005/cpmg_fit_results/15N_SQ_CPMG.log
Added:
branches/relax_disp/test_suite/shared_data/dispersion/Korzhnev_et_al_2005/cpmg_fit_results/15N_SQ_CPMG.in
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/dispersion/Korzhnev_et_al_2005/cpmg_fit_results/15N_SQ_CPMG.in?rev=21514&view=auto
==============================================================================
---
branches/relax_disp/test_suite/shared_data/dispersion/Korzhnev_et_al_2005/cpmg_fit_results/15N_SQ_CPMG.in
(added)
+++
branches/relax_disp/test_suite/shared_data/dispersion/Korzhnev_et_al_2005/cpmg_fit_results/15N_SQ_CPMG.in
Tue Nov 19 10:34:14 2013
@@ -1,0 +1,24 @@
+# The following input file performs minimization of 15N SQ, 1H SQ, 15N/1H
DQ, 15N/1H ZQ,
+# 15N/1H MQ and 1H/15N MQ CPMG data for the residue 9 of deuterated 2H/15N
G48V Fyn SH3
+# recorded at 500, 600 and 800 MHz at 25c using the model of two-site
exchange.
+
+# Read first 'example_rw.in'
+
+# Reading and processing the data for 15N and 1H SQ coherences first.
+
+read ../ns_500.res d 1 S N15 25 500 0.04 @ c # 15N SQ data at 500 MHz
+read ../ns_600.res d 1 S N15 25 600 0.04 @ c # 15N SQ data at 600 MHz
+read ../ns_800.res d 1 S N15 25 800 0.04 @ c # 15N SQ data at 800 MHz
+
+# seting initial approximations for exchange parameters
+# performing two seperate optimizations (1) with delta_cs(N)>0,
delta_cs(H)<0 and
+# (2) with delta_cs(N)<0, delta_cs(H)>0
+
+set m 2 0 # set 2-site exchange model; no simultaneous 15N/1H 180
pulse is applied in MQ sequences
+set k @ 0 500 u # set kex(AB) equal to 500 1/s; adjustable (u)
+set p @ 0 0.999999 f # set populations 95%/5%
+set p @ 1 0.05 u
+set c @ N15 1 0 2.0 u # set 15N chemical shift in state B equals to 2.0,
adjustable
+min # perform minimization
+write > d
+write > p
Added:
branches/relax_disp/test_suite/shared_data/dispersion/Korzhnev_et_al_2005/cpmg_fit_results/15N_SQ_CPMG.log
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/dispersion/Korzhnev_et_al_2005/cpmg_fit_results/15N_SQ_CPMG.log?rev=21514&view=auto
==============================================================================
---
branches/relax_disp/test_suite/shared_data/dispersion/Korzhnev_et_al_2005/cpmg_fit_results/15N_SQ_CPMG.log
(added)
+++
branches/relax_disp/test_suite/shared_data/dispersion/Korzhnev_et_al_2005/cpmg_fit_results/15N_SQ_CPMG.log
Tue Nov 19 10:34:14 2013
@@ -1,0 +1,90 @@
+> > > > > > > > > > > > > > > > > > > > > > Max. number of function
evaluation (default): 1200
+F = 28694.536
+F = 8063.7458
+F = 2579.4411
+F = 950.90391
+F = 863.68937
+F = 71.001478
+F = 49.321618
+F = 17.498077
+F = 17.497199
+F = 17.497199
+F = 17.497199
+F = 17.497199
+F = 17.497199
+relative error between two consecutive iterates is at most XTOL.
+Total F=17.5
+CHI2 probability 0.9941 for 35 degrees of freedom
+Uncertainties were successfully calculated
+
+> # res nucl/coh sfrq temp/P time_T2 ncyc/off cpfrq/B1 val
err cval F
+ 1 N-S 500 25 0.04 2 50.0 27.157670
0.543150 27.183665 0.002290
+ 1 N-S 500 25 0.04 4 100.0 26.557810
0.531160 26.628117 0.017520
+ 1 N-S 500 25 0.04 6 150.0 24.734620
0.494690 24.736363 0.000012
+ 1 N-S 500 25 0.04 8 200.0 20.986170
0.419720 20.989226 0.000053
+ 1 N-S 500 25 0.04 10 250.0 17.824420
0.356490 17.812596 0.001100
+ 1 N-S 500 25 0.04 12 300.0 15.553520
0.311070 15.523656 0.009217
+ 1 N-S 500 25 0.04 14 350.0 13.789580
0.275790 13.910678 0.192804
+ 1 N-S 500 25 0.04 16 400.0 12.483340
0.249670 12.758867 1.217855
+ 1 N-S 500 25 0.04 20 500.0 11.557240
0.231140 11.289532 1.341446
+ 1 N-S 500 25 0.04 24 600.0 10.538740
0.210770 10.435986 0.237672
+ 1 N-S 500 25 0.04 28 700.0 10.073950
0.201480 9.901530 0.732335
+ 1 N-S 500 25 0.04 32 800.0 9.629520
0.192590 9.546447 0.186060
+ 1 N-S 500 25 0.04 36 900.0 9.499940
0.190000 9.299204 1.116200
+ 1 N-S 500 25 0.04 40 1000.0 8.713500
0.174270 9.120434 5.452584
+ 1 N-S 600 25 0.04 2 50.0 28.712740
0.574250 28.291561 0.537938
+ 1 N-S 600 25 0.04 4 100.0 28.156870
0.648350 27.766305 0.362883
+ 1 N-S 600 25 0.04 6 150.0 27.460400
0.630540 27.420126 0.004080
+ 1 N-S 600 25 0.04 8 200.0 24.311220
0.555910 24.517555 0.137765
+ 1 N-S 600 25 0.04 10 250.0 21.550130
0.497780 21.167776 0.590006
+ 1 N-S 600 25 0.04 12 300.0 18.737750
0.444820 18.443429 0.437799
+ 1 N-S 600 25 0.04 14 350.0 16.154080
0.401140 16.403090 0.385339
+ 1 N-S 600 25 0.04 16 400.0 14.696420
0.378420 14.893798 0.272050
+ 1 N-S 600 25 0.04 20 500.0 13.146250
0.262930 12.911956 0.794038
+ 1 N-S 600 25 0.04 24 600.0 11.594430
0.334260 11.734005 0.174361
+ 1 N-S 600 25 0.04 32 800.0 10.244870
0.316700 10.487001 0.584526
+ 1 N-S 600 25 0.04 40 1000.0 9.741450
0.310380 9.883111 0.208311
+ 1 N-S 800 25 0.04 2 50.0 30.671690
0.613430 30.685137 0.000481
+ 1 N-S 800 25 0.04 4 100.0 30.627970
0.612560 30.439142 0.095024
+ 1 N-S 800 25 0.04 6 150.0 29.828850
0.596580 30.169195 0.325462
+ 1 N-S 800 25 0.04 8 200.0 29.389660
0.587790 29.827590 0.555091
+ 1 N-S 800 25 0.04 10 250.0 27.570190
0.551400 27.543927 0.002269
+ 1 N-S 800 25 0.04 12 300.0 24.543270
0.490870 24.734308 0.151463
+ 1 N-S 800 25 0.04 14 350.0 22.107840
0.442160 22.197811 0.041405
+ 1 N-S 800 25 0.04 16 400.0 20.068380
0.401370 20.118529 0.015611
+ 1 N-S 800 25 0.04 18 450.0 18.443570
0.368870 18.464815 0.003317
+ 1 N-S 800 25 0.04 20 500.0 17.131820
0.342640 17.156582 0.005223
+ 1 N-S 800 25 0.04 24 600.0 15.412590
0.308250 15.282871 0.177094
+ 1 N-S 800 25 0.04 28 700.0 13.930770
0.278620 14.054229 0.196346
+ 1 N-S 800 25 0.04 32 800.0 13.458140
0.269160 13.214831 0.817138
+ 1 N-S 800 25 0.04 36 900.0 12.694400
0.253890 12.619611 0.086772
+ 1 N-S 800 25 0.04 40 1000.0 12.142960
0.242860 12.183786 0.028259
+> # No model set for temperature/pressure dependencies of rate/eq. constants
+# Chemical shifts are given at reference temperature: 0 C;
+# No simultaneous 180 pulse is applied in MQ sequences
+# Minimization is done. Minimization model is 2
+# F = 17.49720 DF = 35 P_lvl = 0.99408
+
+# type temp/P val err
+PA: 25 0.950701 0.000000 f
+PB: 25 0.049299 0.003465 u
+
+# type temp/P val err
+KAB: 25 435.592 38.580 u
+
+# Covariance matrices for P and KEX variables
+# Temp/P = 25
+# P1 KEX0
+ 1 -0.9943
+ -0.9943 1
+
+
+# type res nucl ord val err
+CS0_A: 1 N 0 0.000000 0.000000 f
+CS0_B: 1 N 0 4.356895 0.045549 u
+
+# type res nucl/coh temp/P sfrq val err
+R2_A: 1 N-S 25 500 8.400699 0.060841 u g
+R2_A: 1 N-S 25 600 8.826775 0.101378 u g
+R2_A: 1 N-S 25 800 10.289079 0.107860 u g
+> >
r21514 - /branches/relax_disp/test_suite/shared_data/dispersion/Korzhnev_et_al_2005/cpmg_fit_results/