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 1dzi_1_D

DATA FIRST_RESID 1

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

   1    G  HA2     0.000       nan     3.960       nan     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
  11    E    N     0.029   120.250   120.200     0.036     0.000     2.359
  11    E   HA     0.330     4.680     4.350    -0.000     0.000     0.255
  11    E    C     0.586   177.198   176.600     0.020     0.000     1.191
  11    E   CA    -0.775    55.642    56.400     0.028     0.000     0.952
  11    E   CB     0.907    30.620    29.700     0.022     0.000     1.152
  11    E   HN     0.590       nan     8.360       nan     0.000     0.496
  12    R    N     0.094   120.604   120.500     0.017     0.000     2.698
  12    R   HA     0.111     4.451     4.340    -0.000     0.000     0.266
  12    R    C     0.412   176.719   176.300     0.011     0.000     1.026
  12    R   CA     0.323    56.431    56.100     0.013     0.000     1.102
  12    R   CB     0.158    30.465    30.300     0.011     0.000     0.978
  12    R   HN     0.548       nan     8.270       nan     0.000     0.436
  13    G    N     3.719   112.525   108.800     0.009     0.000     2.634
  13    G  HA2     0.311     4.270     3.960    -0.000     0.000     0.255
  13    G  HA3     0.311     4.270     3.960    -0.000     0.000     0.255
  13    G    C    -1.953   172.951   174.900     0.006     0.000     1.205
  13    G   CA    -1.045    44.060    45.100     0.008     0.000     0.884
  13    G   HN     0.540       nan     8.290       nan     0.000     0.549
  20    P   HA     0.000       nan     4.420       nan     0.000     0.000
  20    P   CA     0.000    63.100    63.100     0.001     0.000     0.000
  20    P   CB     0.000    31.700    31.700     0.001     0.000     0.000