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 2klw_1_B

DATA FIRST_RESID 34

DATA SEQUENCE DXGDXGDXGD XGDXGDXGDX GDXGDXGDXG


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

  34    D   HA     0.000     4.640     4.640    -0.000     0.000     0.175
  34    D    C     0.000   176.300   176.300    -0.000     0.000     2.045
  34    D   CA     0.000    54.000    54.000    -0.000     0.000     0.868
  34    D   CB     0.000    40.800    40.800    -0.000     0.000     0.688
  63    G    N     0.000   108.800   108.800    -0.000     0.000     5.446
  63    G  HA2     0.000     3.960     3.960    -0.000     0.000     0.244
  63    G  HA3     0.000     3.960     3.960    -0.000     0.000     0.244
  63    G   CA     0.000    45.100    45.100    -0.000     0.000     0.502
  63    G   HN     0.000     8.290     8.290    -0.000     0.000     0.925