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 1mhw_1_H

DATA FIRST_RESID 42

DATA SEQUENCE CXY


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

  42    C   HA     0.000       nan     4.460       nan     0.000     0.000
  42    C    C     0.000   175.016   174.990     0.043     0.000     0.000
  42    C   CA     0.000    59.043    59.018     0.042     0.000     0.000
  42    C   CB     0.000    27.768    27.740     0.046     0.000     0.000
  44    Y    N     0.000   120.300   120.300    -0.000     0.000     2.660
  44    Y   HA     0.000     4.550     4.550    -0.000     0.000     0.201
  44    Y   CA     0.000    58.100    58.100    -0.000     0.000     1.940
  44    Y   CB     0.000    38.460    38.460    -0.000     0.000     1.050
  44    Y   HN     0.000       nan     8.280       nan     0.000     0.758