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_A

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   174.902   174.900     0.003     0.000     0.946
   2    G   CA     0.000    45.102    45.100     0.003     0.000     0.502
  12    E    N     0.028   120.268   120.200     0.066     0.000     2.345
  12    E   HA     0.491     4.842     4.350     0.002     0.000     0.259
  12    E    C     0.406   177.026   176.600     0.033     0.000     1.117
  12    E   CA    -0.806    55.631    56.400     0.061     0.000     0.913
  12    E   CB     1.582    31.319    29.700     0.061     0.000     1.057
  12    E   HN     0.564       nan     8.360       nan     0.000     0.432
  13    R    N     0.608   121.126   120.500     0.029     0.000     2.698
  13    R   HA     0.100     4.442     4.340     0.002     0.000     0.266
  13    R    C     0.325   176.634   176.300     0.015     0.000     1.026
  13    R   CA     0.471    56.581    56.100     0.017     0.000     1.102
  13    R   CB     0.306    30.616    30.300     0.015     0.000     0.978
  13    R   HN     0.700       nan     8.270       nan     0.000     0.436
  14    G    N     3.452   112.258   108.800     0.010     0.000     2.667
  14    G  HA2     0.196     4.157     3.960     0.002     0.000     0.250
  14    G  HA3     0.196     4.157     3.960     0.002     0.000     0.250
  14    G    C    -1.740   173.165   174.900     0.009     0.000     1.212
  14    G   CA    -1.012    44.093    45.100     0.009     0.000     0.874
  14    G   HN     0.660       nan     8.290       nan     0.000     0.561
  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