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 1nex_1_F

DATA FIRST_RESID 2

DATA SEQUENCE LLXPPQSG


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    L   HA     0.000     4.340     4.340    -0.000     0.000     0.249
   2    L    C     0.000   176.870   176.870    -0.000     0.000     1.165
   2    L   CA     0.000    54.840    54.840    -0.000     0.000     0.813
   2    L   CB     0.000    42.059    42.059    -0.000     0.000     0.961
   6    P   HA     0.290     4.710     4.420    -0.000     0.000     0.263
   6    P    C    -0.731   176.569   177.300    -0.000     0.000     1.276
   6    P   CA    -0.126    62.974    63.100    -0.000     0.000     0.986
   6    P   CB     0.224    31.924    31.700    -0.000     0.000     1.105
   7    Q    N     2.446   122.246   119.800    -0.000     0.000     2.296
   7    Q   HA     0.154     4.494     4.340    -0.000     0.000     0.263
   7    Q    C    -0.296   175.704   176.000    -0.000     0.000     1.026
   7    Q   CA     0.061    55.864    55.803    -0.000     0.000     0.912
   7    Q   CB     0.236    28.974    28.738    -0.000     0.000     1.198
   7    Q   HN     0.332     8.602     8.270    -0.000     0.000     0.407
   8    S    N     3.405   119.105   115.700    -0.000     0.000     2.998
   8    S   HA     0.380     4.850     4.470    -0.000     0.000     0.348
   8    S    C     0.275   174.875   174.600    -0.000     0.000     1.210
   8    S   CA     0.560    58.760    58.200    -0.000     0.000     1.118
   8    S   CB    -0.803    62.397    63.200    -0.000     0.000     0.832
   8    S   HN     0.957     9.267     8.310    -0.000     0.000     0.516
   9    G    N     0.000   108.800   108.800    -0.000     0.000     5.446
   9    G  HA2     0.000     3.960     3.960    -0.000     0.000     0.244
   9    G  HA3     0.000     3.960     3.960    -0.000     0.000     0.244
   9    G   CA     0.000    45.100    45.100    -0.000     0.000     0.502
   9    G   HN     0.000     8.290     8.290    -0.000     0.000     0.925