REMARK SPARTA+ Protein Chemical Shift Prediction Table
REMARK  
REMARK  All chemical shifts are reported in ppm:
REMARK  
REMARK  SS_SHIFT is the predicted secondary chemical shift.
REMARK  SHIFT    is the predicted chemical shift.
REMARK  RC_SHIFT is the random coil chemical shift.
REMARK  HM_SHIFT is the ring current shift; a correction
REMARK           of 0.6 times this value is applied.
REMARK  EF_SHIFT is the adjustment for electric field effect,
REMARK           applied to proton shifts only.
REMARK  SIGMA    is the estimated prediction error.
REMARK  
REMARK Reference:
REMARK  Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR
REMARK  chemical shift prediction by means of an artificial neural network.
REMARK  J. Biomol. NMR 48, 13-22 (2010).

DATA SOURCE 1ygu_1_D

DATA FIRST_RESID 2002

DATA SEQUENCE PTXS


VARS   RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA 
FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f

2002    P   HA     0.000     4.420     4.420    -0.000     0.000     0.216
2002    P    C     0.000   177.300   177.300    -0.000     0.000     1.155
2002    P   CA     0.000    63.100    63.100    -0.000     0.000     0.800
2002    P   CB     0.000    31.700    31.700    -0.000     0.000     0.726
2005    S    N     0.000   115.700   115.700    -0.000     0.000     2.498
2005    S   HA     0.000     4.470     4.470    -0.000     0.000     0.327
2005    S   CA     0.000    58.200    58.200    -0.000     0.000     1.107
2005    S   CB     0.000    63.200    63.200    -0.000     0.000     0.593
2005    S   HN     0.000     8.310     8.310    -0.000     0.000     0.517