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 1gtl_1_3

DATA FIRST_RESID 2

DATA SEQUENCE IPF


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

   2    I   HA     0.000       nan     4.170       nan     0.000     0.288
   2    I    C     0.000   175.725   176.117    -0.653     0.000     1.063
   2    I   CA     0.000    61.118    61.300    -0.303     0.000     1.566
   2    I   CB     0.000    37.897    38.000    -0.172     0.000     1.214
   3    P   HA     0.242       nan     4.420       nan     0.000     0.260
   3    P    C    -1.208   175.891   177.300    -0.336     0.000     1.185
   3    P   CA     0.687    63.539    63.100    -0.412     0.000     0.763
   3    P   CB     0.168    31.764    31.700    -0.173     0.000     0.776
   4    F    N     0.000   119.950   119.950    -0.000     0.000     2.286
   4    F   HA     0.000     4.527     4.527    -0.000     0.000     0.279
   4    F   CA     0.000    58.000    58.000    -0.000     0.000     1.383
   4    F   CB     0.000    39.000    39.000    -0.000     0.000     1.145
   4    F   HN     0.000       nan     8.300       nan     0.000     0.574