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 2q3c_1_B

DATA FIRST_RESID 1

DATA SEQUENCE DFSI


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

   1    D   HA     0.000       nan     4.640       nan     0.000     0.175
   1    D    C     0.000   176.257   176.300    -0.072     0.000     2.045
   1    D   CA     0.000    53.960    54.000    -0.067     0.000     0.868
   1    D   CB     0.000    40.696    40.800    -0.173     0.000     0.688
   2    F    N     0.364   120.314   119.950    -0.000     0.000     2.595
   2    F   HA     0.516     5.043     4.527    -0.000     0.000     0.359
   2    F    C     0.222   176.022   175.800    -0.000     0.000     1.147
   2    F   CA    -0.142    57.858    58.000    -0.000     0.000     1.341
   2    F   CB     0.279    39.279    39.000    -0.000     0.000     1.104
   2    F   HN    -0.037       nan     8.300       nan     0.000     0.603
   3    S    N     5.110   120.914   115.700     0.173     0.000     2.622
   3    S   HA     0.638     5.108     4.470    -0.001     0.000     0.283
   3    S    C    -0.345   174.353   174.600     0.163     0.000     1.197
   3    S   CA    -0.507    57.747    58.200     0.089     0.000     1.146
   3    S   CB    -0.010    63.210    63.200     0.034     0.000     1.007
   3    S   HN     0.584       nan     8.310       nan     0.000     0.478
   4    I    N     0.000   120.706   120.570     0.226     0.000     2.984
   4    I   HA     0.000     4.169     4.170    -0.001     0.000     0.288
   4    I   CA     0.000    61.409    61.300     0.181     0.000     1.566
   4    I   CB     0.000    38.126    38.000     0.210     0.000     1.214
   4    I   HN     0.000       nan     8.210       nan     0.000     0.494