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 1dfz_1_A

DATA FIRST_RESID 1

DATA SEQUENCE GCXXQPW


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

   1    G  HA2     0.000       nan     3.960       nan     0.000     0.244
   1    G  HA3     0.000     4.002     3.960     0.070     0.000     0.244
   1    G    C     0.000   174.922   174.900     0.037     0.000     0.946
   1    G   CA     0.000    45.130    45.100     0.049     0.000     0.502
   6    P   HA    -0.087     4.392     4.420     0.118     0.012     0.209
   6    P    C    -0.776   176.660   177.300     0.228     0.000     1.203
   6    P   CA     1.166    64.390    63.100     0.207     0.000     0.916
   6    P   CB    -0.221    31.586    31.700     0.178     0.000     0.763
   7    W    N     0.000   121.300   121.300    -0.000     0.000     2.388
   7    W   HA     0.000     4.660     4.660    -0.000     0.000     0.303
   7    W   CA     0.000    57.345    57.345    -0.000     0.000     1.226
   7    W   CB     0.000    29.460    29.460    -0.000     0.000     1.126
   7    W   HN     0.000     8.593     8.180     0.689     0.000     0.535