ShereKhan ver. 1.0

Adam Mazur, Bjoern Hammesfahr, Christian Griesinger, Donghan Lee and Martin Kollmar

Department of NMR-based Structural Biology
Max-Planck-Institute for Biophysical Chemistry
Am Fassberg 11
37077 Goettingen, Germany

Please cite:
A. Mazur, B. Hammesfahr, C. Griesinger, D. Lee, M. Kollmar; Bioinformatics, 2013, 29(14):1819-1820
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Mon Oct 28 14:26:35 2013

Input data:

Exchange regime: fast
Model: LM

Grid search for initial parameters:

kex:    min:    100.0  max:  10000.0 nsteps:   6
phi:    min:    0.010  max:    5.000 nsteps:   6

Initial values:
kex: 2080.000 phi:    0.010

Residues:

GLY71 

Dataset 1:
Field, tcp [MHz, s]:
50.70
0.030
#v_cpmg(Hz)   R2(1/s)      Esd(R2)      R2_calc
# GLY71
  66.667        7.044        0.225        7.040
 133.333        6.781        0.224        6.796
 200.000        6.468        0.223        6.553
 266.667        6.333        0.223        6.322
 333.333        6.323        0.223        6.112
 400.000        6.005        0.221        5.931
 466.667        5.767        0.220        5.778
 533.333        5.477        0.219        5.651
 600.000        5.470        0.219        5.547
 666.667        5.295        0.219        5.461
 733.333        5.436        0.219        5.390
 800.000        5.410        0.219        5.332
 866.667        5.438        0.219        5.283
 933.333        5.177        0.218        5.242
1000.000        5.227        0.218        5.208

---
Exchange regime: fast
Model: LM
---
npar=3 nvar=15 ndof=12 chi2=   3.264 chi2/dof=   0.272
---
kex: 2565.489  +-   689.287
---
resId:         phi [ppm^2]        R2_0 ( 50.7 MHz) 
---
GLY71:    0.060 +-    0.018       4.930 +-    0.233
---
Solution found:
Both actual and predicted relative reductions in the sum of squares
  are at most 0.000000
Number of function evaluations: 35
Calculations finished successfully.

