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 3ktj_1_K

DATA FIRST_RESID 3

DATA SEQUENCE SPXA


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

   3    S   HA     0.000     4.470     4.470    -0.000     0.000     0.327
   3    S    C     0.000   174.600   174.600    -0.000     0.000     1.055
   3    S   CA     0.000    58.200    58.200    -0.000     0.000     1.107
   3    S   CB     0.000    63.200    63.200    -0.000     0.000     0.593
   6    A    N     0.000   122.820   122.820    -0.000     0.000     2.254
   6    A   HA     0.000     4.320     4.320    -0.000     0.000     0.244
   6    A   CA     0.000    52.037    52.037    -0.000     0.000     0.836
   6    A   CB     0.000    19.000    19.000    -0.000     0.000     0.831
   6    A   HN     0.000     8.150     8.150    -0.000     0.000     0.486