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 1q7d_1_C

DATA FIRST_RESID 2

DATA SEQUENCE GPXGPXGFXG ERGPXGPXGP


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    G  HA2     0.000       nan     3.960       nan     0.000     0.244
   2    G  HA3     0.000     3.961     3.960     0.002     0.000     0.244
   2    G    C     0.000   174.901   174.900     0.002     0.000     0.946
   2    G   CA     0.000    45.101    45.100     0.002     0.000     0.502
  12    E    N     0.107   120.325   120.200     0.030     0.000     2.418
  12    E   HA     0.205     4.556     4.350     0.002     0.000     0.261
  12    E    C     0.561   177.173   176.600     0.020     0.000     1.070
  12    E   CA    -0.200    56.215    56.400     0.026     0.000     0.931
  12    E   CB     1.166    30.878    29.700     0.020     0.000     0.954
  12    E   HN     0.497       nan     8.360       nan     0.000     0.439
  13    R    N     1.067   121.577   120.500     0.018     0.000     2.590
  13    R   HA     0.112     4.453     4.340     0.002     0.000     0.274
  13    R    C     0.280   176.587   176.300     0.011     0.000     1.061
  13    R   CA     0.021    56.129    56.100     0.013     0.000     1.081
  13    R   CB     0.438    30.744    30.300     0.011     0.000     0.984
  13    R   HN     0.645       nan     8.270       nan     0.000     0.448
  14    G    N     3.922   112.728   108.800     0.009     0.000     2.664
  14    G  HA2     0.221     4.182     3.960     0.002     0.000     0.242
  14    G  HA3     0.221     4.182     3.960     0.002     0.000     0.242
  14    G    C    -1.881   173.023   174.900     0.006     0.000     1.225
  14    G   CA    -1.012    44.093    45.100     0.007     0.000     0.849
  14    G   HN     0.551       nan     8.290       nan     0.000     0.581
  21    P   HA     0.000       nan     4.420       nan     0.000     0.000
  21    P   CA     0.000    63.100    63.100     0.001     0.000     0.000
  21    P   CB     0.000    31.700    31.700     0.001     0.000     0.000