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 1ad7_1_A

DATA FIRST_RESID 1

DATA SEQUENCE GEXXLQXNQX LIRXKSN


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     3.960     3.960    -0.000     0.000     0.244
   1    G  HA3     0.000     3.960     3.960    -0.000     0.000     0.244
   1    G    C     0.000   174.900   174.900    -0.000     0.000     0.946
   1    G   CA     0.000    45.100    45.100    -0.000     0.000     0.502
  12    I    N     1.160   121.730   120.570    -0.000     0.000     3.771
  12    I   HA    -0.035     4.135     4.170    -0.000     0.000     0.327
  12    I    C    -0.561   175.556   176.117    -0.000     0.000     1.435
  12    I   CA    -0.205    61.095    61.300    -0.000     0.000     1.259
  12    I   CB    -1.360    36.640    38.000    -0.000     0.000     1.292
  12    I   HN    -0.249     7.961     8.210    -0.000     0.000     0.429
  16    S    N    -0.745   114.955   115.700    -0.000     0.000     3.084
  16    S   HA     0.171     4.641     4.470    -0.000     0.000     0.262
  16    S    C     0.366   174.966   174.600    -0.000     0.000     1.081
  16    S   CA     0.333    58.533    58.200    -0.000     0.000     0.855
  16    S   CB     0.802    64.002    63.200    -0.000     0.000     0.857
  16    S   HN     0.198     8.508     8.310    -0.000     0.000     0.449
  17    N    N     0.000   118.700   118.700    -0.000     0.000     0.000
  17    N   HA     0.000     4.740     4.740    -0.000     0.000     0.000
  17    N   CA     0.000    53.050    53.050    -0.000     0.000     0.000
  17    N   CB     0.000    38.487    38.487    -0.000     0.000     0.000
  17    N   HN     0.000     8.380     8.380    -0.000     0.000     0.000