####################################
# Hansen et al., 2008 SQ CPMG data #
####################################

All input and results can be found in the test_suite/shared_data/dispersion/Hansen/ directory.


The no exchange model
=====================

Residue :4
----------

Param      CPMGFit     cpmg_fit    NESSY       ShereKhan   relax    
R2 (500)          N/A         N/A       1.608         N/A       1.602
R2 (800)          N/A         N/A       1.634         N/A       1.639
chi2              N/A         N/A      18.311         N/A      29.901
                                                         
Residue :70                                              
-----------                                              
                                                         
Param      CPMGFit     cpmg_fit    NESSY       ShereKhan   relax    
R2 (500)          N/A         N/A      11.401         N/A      10.534
R2 (800)          N/A         N/A      16.823         N/A      16.111
chi2              N/A         N/A     860.149         N/A    8973.848
                                                         
Residue :71                                              
-----------                                              
                                                         
Param      CPMGFit     cpmg_fit    NESSY       ShereKhan   relax    
R2 (500)          N/A         N/A       5.969         N/A       5.831
R2 (800)          N/A         N/A       9.246         N/A       8.909
chi2              N/A         N/A    1031.787         N/A    3908.001


The LM63 model
==============

Residue :4
----------

Param      CPMGFit     cpmg_fit    NESSY       ShereKhan   relax    
R2 (500)        1.584         N/A       1.574     refused       1.583
R2 (800)        1.584         N/A       1.555     refused       1.589
phi             0.001         N/A       0.003     refused       0.001
kex          3302.510         N/A    6109.602     refused    3092.219
tex         3.028e-04         N/A   1.637e-04     refused   3.234e-04
chi2           24.771         N/A       9.924     refused      24.752
                                                         
Residue :70                                              
-----------                                              
                                                         
Param      CPMGFit     cpmg_fit    NESSY       ShereKhan   relax    
R2 (500)        6.831         N/A       7.639       6.744       6.744
R2 (800)        6.831         N/A       7.387       6.574       6.574
phi             0.302         N/A       0.259       0.313       0.313
kex          4616.805         N/A    3906.189    4723.051    4723.099
tex         2.166e-04         N/A   2.560e-04   2.117e-04   2.117e-04
chi2          363.912         N/A      78.223     363.534     363.534
                                                         
Residue :71                                              
-----------                                              
                                                         
Param      CPMGFit     cpmg_fit    NESSY       ShereKhan   relax    
R2 (500)        3.945         N/A       5.000       5.008       5.008
R2 (800)        3.945         N/A       6.840       6.833       6.833
phi             0.182         N/A       0.055       0.055       0.055
kex          6365.372         N/A    2716.318    2781.723    2781.723
tex         1.571e-04         N/A   3.681e-04   3.594e-04   3.595e-04
chi2          196.343         N/A       6.641      17.078      17.078


The CR72 model
==============

Residue :4
----------

Param      CPMGFit     cpmg_fit    NESSY       ShereKhan   relax    
R2 (500)        1.584         N/A       1.601       1.583       1.569
R2 (800)        1.584         N/A       1.624       1.589       1.587
pA              0.987         N/A       0.999       0.995       1.000
dw              0.672         N/A       1.345       0.536       6.100
kex          3299.500         N/A     100.511    3075.776     631.962
chi2           24.771         N/A       9.698      24.750      24.418
                                                                     
Residue :70                                                          
-----------                                                          
                                                                     
Param      CPMGFit     cpmg_fit    NESSY       ShereKhan   relax    
R2 (500)        5.957         N/A       7.236       6.973       6.973
R2 (800)        5.957         N/A      10.027       9.410       9.410
pA              0.989         N/A       0.989       0.990       0.990
dw             12.239         N/A       5.373       5.609       5.609
kex          3421.300         N/A    1522.059    1752.884    1752.888
chi2          190.334         N/A       7.701      53.838      53.838
                                                                     
Residue :71                                                          
-----------                                                          
                                                                     
Param      CPMGFit     cpmg_fit    NESSY       ShereKhan   relax    
R2 (500)        3.939         N/A       5.000       5.003       5.003
R2 (800)        3.939         N/A       6.867       6.902       6.902
pA              0.886         N/A       0.956       0.986       0.986
dw              2.531         N/A       1.144       2.005       2.005
kex          6356.900         N/A    2629.222    2481.012    2481.008
chi2          197.324         N/A       6.226      15.660      15.660


The IT99 model
==============

Residue :4
----------

Param      CPMGFit     cpmg_fit    NESSY       ShereKhan   relax    
R2 (500)        1.583         N/A         N/A         N/A       1.583
R2 (800)        1.583         N/A         N/A         N/A       1.588
pA              0.999         N/A         N/A         N/A       0.500
dw              1.161         N/A         N/A         N/A       0.071
kex          2482.622         N/A         N/A         N/A    3237.027
tex         4.028e-04         N/A         N/A         N/A   3.089e-04
chi2           24.710         N/A         N/A         N/A      24.780
                                                         
Residue :70                                              
-----------                                              
                                                         
Param      CPMGFit     cpmg_fit    NESSY       ShereKhan   relax    
R2 (500)        7.011         N/A         N/A         N/A       7.245
R2 (800)        7.011         N/A         N/A         N/A      10.057
pA              0.761         N/A         N/A         N/A       0.990
dw              1.220         N/A         N/A         N/A       5.212
kex          4042.037         N/A         N/A         N/A    1566.428
tex         2.474e-04         N/A         N/A         N/A   6.384e-04
chi2          340.230         N/A         N/A         N/A      93.514
                                                         
Residue :71                                              
-----------                                              
                                                         
Param      CPMGFit     cpmg_fit    NESSY       ShereKhan   relax    
R2 (500)        4.073         N/A         N/A         N/A       5.060
R2 (800)        4.073         N/A         N/A         N/A       6.966
pA              0.873         N/A         N/A         N/A       0.500
dw              1.055         N/A         N/A         N/A       0.435
kex           571.363         N/A         N/A         N/A    2685.022
tex         1.750e-03         N/A         N/A         N/A   3.724e-04
chi2          405.312         N/A         N/A         N/A      23.790


The MMQ CR72 model
==================

Residue :4
----------

Param      CPMGFit     cpmg_fit    NESSY       ShereKhan   relax    
R2 (500)          N/A       1.572         N/A         N/A       1.572
R2 (800)          N/A       1.588         N/A         N/A       1.588
pA                N/A       1.000         N/A         N/A       1.000
dw                N/A       5.827         N/A         N/A       5.827
dwH               N/A           -         N/A         N/A      -0.003
kex               N/A     951.344         N/A         N/A     951.121
chi2              N/A      24.459         N/A         N/A      24.459
                                             
Residue :70                                  
-----------                                  
                                             
Param      CPMGFit     cpmg_fit    NESSY       ShereKhan   relax    
R2 (500)          N/A       6.962         N/A         N/A       6.962
R2 (800)          N/A       9.399         N/A         N/A       9.399
pA                N/A       0.990         N/A         N/A       0.990
dw                N/A       5.673         N/A         N/A       5.673
dwH               N/A           -         N/A         N/A       0.000
kex               N/A    1715.859         N/A         N/A    1715.857
chi2              N/A      52.582         N/A         N/A      52.582
                                             
Residue :71                                  
-----------                                  
                                             
Param      CPMGFit     cpmg_fit    NESSY       ShereKhan   relax    
R2 (500)          N/A       5.005         N/A         N/A       5.005
R2 (800)          N/A       6.904         N/A         N/A       6.904
pA                N/A       0.987         N/A         N/A       0.987
dw                N/A       2.095         N/A         N/A       2.095
dwH               N/A           -         N/A         N/A       0.000
kex               N/A    2439.209         N/A         N/A    2439.195
chi2              N/A      15.168         N/A         N/A      15.168


The numeric CPMG models
=======================

Residue :4
----------

Param      CPMGFit     cpmg_fit    NESSY       ShereKhan   relax^1     relax^2     relax^3
R2 (500)          N/A       1.572         N/A       1.583       1.572       1.572       1.571
R2 (800)          N/A       1.588         N/A       1.589       1.588       1.588       1.587
pA                N/A       1.000         N/A       0.973       1.000       1.000       1.000
dw                N/A       5.827         N/A       0.228       5.827       5.827       6.136
kex               N/A     951.170         N/A    3046.008     951.238     951.208     642.841
chi2              N/A      24.459         N/A      24.748      24.459      24.459      24.452
                                                                                   
Residue :70                                                                        
-----------                                                                        
                                                                                   
Param      CPMGFit     cpmg_fit    NESSY       ShereKhan   relax^1     relax^2     relax^3
R2 (500)          N/A       6.958         N/A       6.958       6.958       6.958       6.955
R2 (800)          N/A       9.397         N/A       9.397       9.397       9.397       9.385
pA                N/A       0.990         N/A       0.990       0.990       0.990       0.990
dw                N/A       5.673         N/A       5.673       5.673       5.673       5.674
kex               N/A    1713.506         N/A    1713.512    1713.508    1713.508    1721.684
chi2              N/A      52.510         N/A      52.511      52.510      52.510      52.502
                                                                                   
Residue :71                                                                        
-----------                                                                        
                                                                                   
Param      CPMGFit     cpmg_fit    NESSY       ShereKhan   relax^1     relax^2     relax^3
R2 (500)          N/A       4.999         N/A       4.999       4.999       4.999       4.999
R2 (800)          N/A       6.898         N/A       6.898       6.898       6.898       6.894
pA                N/A       0.987         N/A       0.987       0.987       0.987       0.986
dw                N/A      -2.092         N/A       2.092       2.092       2.092       2.030
kex               N/A    2438.440         N/A    2438.429    2438.414    2438.414    2459.696
chi2              N/A      15.164         N/A      15.164      15.164      15.164      15.154

1 - The relax model 'NS CPMG 2-site expanded'.
2 - The relax model 'NS CPMG 2-site 3D'.
3 - The relax model 'NS CPMG 2-site star'.




########################################
# Dmitry Korzhnev's Fyn SH3 R1rho data #
########################################

All input and results can be found in the Fyn_SH3_R1rho/ directory.


The TP02 model
==============

Param      cpmg_fit^1  cpmg_fit^2  cpmg_fit^3  cpmg_fit^4  relax^5
R1 (600)        1.603       1.632       3.164       3.179       3.179
R1 (800)        2.837       2.848       4.450       4.453       4.453
R2 (600)        7.513       7.668       8.956       9.108       9.108
R2 (800)       12.247      12.357      13.689      13.793      13.793
pA              0.937       0.938       0.946       0.946       0.946
dw              4.314       4.308       4.312       4.306       4.306
kex           346.593     345.791     369.403     367.982     367.982
chi2          483.057     530.048     434.420     472.401     472.401

1 - The original cpmg_fit program.
2 - The cpmg_fit program with the PEAK_SHIFT definition turned off (da, db -= pB*kex^2*dw/(kex^2+dw^2)).
3 - The cpmg_fit program with the correction to the Trott-Palmer formula commented out (see Korzhnev et al., JACS 2005, http://dx.doi.org/10.1021/ja0446855).
4 - The cpmg_fit program with no PEAK_SHIFT and no TP02 correction.
5 - The R1 parameters in relax are fixed to those found by cpmg_fit in 4.


The NS R1rho 2-site model
=========================

Param      cpmg_fit^1  cpmg_fit^2  relax^3
R1 (600)        1.625       1.613       1.613
R1 (800)        2.879       2.877       2.877
R2 (600)        7.208       7.360       7.115
R2 (800)       12.052      12.144      12.030
pA              0.940       0.939       0.940
dw              4.306       4.300       4.313
kex           347.879     345.382     347.420
chi2          435.641     436.970     518.062

1 - The original cpmg_fit program.
2 - The cpmg_fit program with the PEAK_SHIFT definition turned off (different definition compared to the TP02 model).
3 - The R1 parameters in relax are fixed to those found by cpmg_fit in 2.

