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 1yy2_1_A

DATA FIRST_RESID 2

DATA SEQUENCE HWSYXLRP


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

   2    H   HA     0.000     4.635     4.556     0.131     0.000     0.296
   2    H    C     0.000   175.514   175.328     0.310     0.000     0.993
   2    H   CA     0.000    56.158    56.048     0.183     0.000     1.023
   2    H   CB     0.000    29.897    29.762     0.224     0.000     1.292
   3    W    N     1.730   122.925   121.300    -0.175     0.000     2.616
   3    W   HA     0.006     4.540     4.660    -0.209     0.000     0.450
   3    W    C    -1.895   174.549   176.519    -0.126     0.000     0.925
   3    W   CA    -0.945    56.318    57.345    -0.136     0.000     1.322
   3    W   CB     0.233    29.691    29.460    -0.004     0.000     1.401
   3    W   HN    -0.217     7.820     8.180    -0.238     0.000     0.639
   4    S    N     0.039   115.281   115.700    -0.763     0.000     2.777
   4    S   HA    -0.107     3.705     4.470    -1.097     0.000     0.851
   4    S    C    -1.459   172.926   174.600    -0.359     0.000     0.780
   4    S   CA     0.231    57.948    58.200    -0.805     0.000     1.556
   4    S   CB    -0.319    62.504    63.200    -0.628     0.000     1.114
   4    S   HN    -0.174     7.874     8.310    -0.436     0.000     0.404
   8    R    N     0.897   121.320   120.500    -0.128     0.000     2.664
   8    R   HA     0.340     4.635     4.340    -0.074     0.000     0.260
   8    R    C    -3.230   172.967   176.300    -0.172     0.000     1.062
   8    R   CA    -1.149    54.877    56.100    -0.123     0.000     0.902
   8    R   CB     0.432    30.664    30.300    -0.113     0.000     1.258
   8    R   HN    -0.447     7.719     8.270    -0.172     0.000     0.465
   9    P   HA     0.000     4.368     4.420    -0.087     0.000     0.216
   9    P   CA     0.000    63.053    63.100    -0.078     0.000     0.800
   9    P   CB     0.000    31.680    31.700    -0.033     0.000     0.726