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_B

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     3.958     3.960    -0.004     0.000     0.244
   2    G    C     0.000   174.895   174.900    -0.009     0.000     0.946
   2    G   CA     0.000    45.096    45.100    -0.007     0.000     0.502
  12    E    N    -0.402   119.810   120.200     0.019     0.000     2.322
  12    E   HA     0.505     4.853     4.350    -0.004     0.000     0.257
  12    E    C     0.528   177.133   176.600     0.008     0.000     1.155
  12    E   CA    -0.653    55.752    56.400     0.009     0.000     0.936
  12    E   CB     1.038    30.740    29.700     0.003     0.000     1.130
  12    E   HN     0.492       nan     8.360       nan     0.000     0.465
  13    R    N    -0.003   120.500   120.500     0.004     0.000     2.594
  13    R   HA     0.211     4.549     4.340    -0.004     0.000     0.272
  13    R    C     0.152   176.455   176.300     0.004     0.000     1.074
  13    R   CA     0.038    56.140    56.100     0.004     0.000     1.105
  13    R   CB     0.383    30.684    30.300     0.002     0.000     1.008
  13    R   HN     0.621       nan     8.270       nan     0.000     0.472
  14    G    N     3.438   112.241   108.800     0.005     0.000     2.634
  14    G  HA2     0.277     4.235     3.960    -0.004     0.000     0.255
  14    G  HA3     0.277     4.235     3.960    -0.004     0.000     0.255
  14    G    C    -1.915   172.986   174.900     0.003     0.000     1.205
  14    G   CA    -1.048    44.054    45.100     0.004     0.000     0.884
  14    G   HN     0.542       nan     8.290       nan     0.000     0.549
  21    P   HA     0.000       nan     4.420       nan     0.000     0.000
  21    P   CA     0.000    63.100    63.100     0.000     0.000     0.000
  21    P   CB     0.000    31.700    31.700     0.000     0.000     0.000