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 3ipn_1_D

DATA FIRST_RESID 3

DATA SEQUENCE GXXGXXGXXG XXGXXG


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    G  HA2     0.000     3.960     3.960    -0.000     0.000     0.244
   3    G  HA3     0.000     3.960     3.960    -0.000     0.000     0.244
   3    G    C     0.000   174.900   174.900    -0.000     0.000     0.946
   3    G   CA     0.000    45.100    45.100    -0.000     0.000     0.502
  18    G    N     0.000   108.800   108.800    -0.000     0.000     5.446
  18    G  HA2     0.000     3.960     3.960    -0.000     0.000     0.244
  18    G  HA3     0.000     3.960     3.960    -0.000     0.000     0.244
  18    G   CA     0.000    45.100    45.100    -0.000     0.000     0.502
  18    G   HN     0.000     8.290     8.290    -0.000     0.000     0.925