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 1vba_1_0

DATA FIRST_RESID 6

DATA SEQUENCE ISEV


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

   6    I   HA     0.000     4.170     4.170    -0.000     0.000     0.288
   6    I    C     0.000   176.117   176.117    -0.000     0.000     1.063
   6    I   CA     0.000    61.300    61.300    -0.000     0.000     1.566
   6    I   CB     0.000    38.000    38.000    -0.000     0.000     1.214
   7    S    N     2.100   117.800   115.700    -0.000     0.000     2.389
   7    S   HA     0.409     4.879     4.470    -0.000     0.000     0.201
   7    S    C    -0.878   173.722   174.600    -0.000     0.000     1.422
   7    S   CA    -0.296    57.904    58.200    -0.000     0.000     1.216
   7    S   CB     0.406    63.606    63.200    -0.000     0.000     1.130
   7    S   HN     0.821     9.131     8.310    -0.000     0.000     0.465
   8    E    N     4.676   124.876   120.200    -0.000     0.000     2.029
   8    E   HA     0.317     4.667     4.350    -0.000     0.000     0.276
   8    E    C     0.544   177.144   176.600    -0.000     0.000     1.163
   8    E   CA    -0.540    55.860    56.400    -0.000     0.000     0.909
   8    E   CB     0.097    29.797    29.700    -0.000     0.000     1.046
   8    E   HN     0.492     8.852     8.360    -0.000     0.000     0.406
   9    V    N     0.000   119.914   119.914    -0.000     0.000     2.409
   9    V   HA     0.000     4.120     4.120    -0.000     0.000     0.244
   9    V   CA     0.000    62.300    62.300    -0.000     0.000     1.235
   9    V   CB     0.000    31.823    31.823    -0.000     0.000     1.184
   9    V   HN     0.000     8.190     8.190    -0.000     0.000     0.556