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 3jzh_1_B

DATA FIRST_RESID 77

DATA SEQUENCE DFXTD


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

  77    D   HA     0.000       nan     4.640       nan     0.000     0.175
  77    D    C     0.000   176.430   176.300     0.217     0.000     2.045
  77    D   CA     0.000    54.057    54.000     0.096     0.000     0.868
  77    D   CB     0.000    40.839    40.800     0.065     0.000     0.688
  81    D    N     0.000   120.422   120.400     0.036     0.000     0.000
  81    D   HA     0.000     4.640     4.640     0.001     0.000     0.000
  81    D   CA     0.000    54.091    54.000     0.151     0.000     0.000
  81    D   CB     0.000    40.879    40.800     0.132     0.000     0.000
  81    D   HN     0.000       nan     8.370       nan     0.000     0.000