
Change pkmod values according to what is writen in LOGBOOK:
/user01/machuque/gromacs/Constant_pH_MD/St-54a7_Fit/LOGBOOK ,

Calibration made with DelPhi with a convergence criteria of
maxc = 0.01. Data fitted to a Henderson-Hasselbalch


log10(2) = 0.301029995663981
log10(3) = 0.477121254719662
log10(4) = 0.602059991327962




Observed shifts of the sites considering an initial pKmod of 0.000

               Shift                            Shift(.2f)
ARG          0.103207   0.066430   8.448030      0.10
ASP          0.154323   0.097320  10.762300      0.15
GLU          0.052750   0.035290   4.826750      0.05
HIS         -0.196955   0.043890   4.544980     -0.20
CYS         -0.116505   0.178300  13.123000     -0.12
LYS         -0.061291   0.022430   3.508880     -0.06
TYR          0.251335   0.021250   2.538620      0.25
NTR          0.007610   0.038220   6.188950      0.01
CTR          0.772740   0.045690   5.619550      0.77

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Thurlkill_2006_PS_15_1214.pdf
Asp	  3.94*
Glu	  4.25
His	  6.54
Cys	  8.55
Lys	 10.40
Tyr	  9.84
NTR	  8.00
CTR	  3.67
*Grimsley_2009_PS_18_247.pdf



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Nozaki and Tanford (1967)
Arginine     12.0
Aspartate     4.0
Glutamate     4.4
Histidine     6.3
Lysine       10.4
Tyrosine      9.6
N-terminus    7.5
C-terminus    3.8



