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 2wuh_1_B

DATA FIRST_RESID 4

DATA SEQUENCE GPXGPXGPXG PRGQXGVXGF XGPXGPXG


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

   4    G  HA2     0.000       nan     3.960       nan     0.000     0.244
   4    G  HA3     0.000     3.960     3.960    -0.000     0.000     0.244
   4    G    C     0.000   174.900   174.900     0.000     0.000     0.946
   4    G   CA     0.000    45.100    45.100     0.000     0.000     0.502
  14    P   HA     0.465       nan     4.420       nan     0.000     0.271
  14    P    C     0.166   177.468   177.300     0.002     0.000     1.233
  14    P   CA    -0.545    62.556    63.100     0.002     0.000     0.789
  14    P   CB     0.474    32.175    31.700     0.002     0.000     0.951
  15    R    N     0.264   120.765   120.500     0.003     0.000     2.594
  15    R   HA     0.370     4.710     4.340    -0.000     0.000     0.272
  15    R    C     0.555   176.857   176.300     0.004     0.000     1.074
  15    R   CA    -0.146    55.956    56.100     0.003     0.000     1.105
  15    R   CB     0.093    30.394    30.300     0.003     0.000     1.008
  15    R   HN     0.706       nan     8.270       nan     0.000     0.472
  16    G    N     1.782   110.584   108.800     0.004     0.000     2.667
  16    G  HA2    -0.009     3.950     3.960    -0.000     0.000     0.250
  16    G  HA3    -0.009     3.950     3.960    -0.000     0.000     0.250
  16    G    C    -0.422   174.481   174.900     0.005     0.000     1.212
  16    G   CA    -0.571    44.532    45.100     0.005     0.000     0.874
  16    G   HN     0.788       nan     8.290       nan     0.000     0.561
  31    G    N     0.000   108.802   108.800     0.003     0.000     5.446
  31    G  HA2     0.000     3.960     3.960    -0.000     0.000     0.244
  31    G  HA3     0.000     3.960     3.960    -0.000     0.000     0.244
  31    G   CA     0.000    45.101    45.100     0.002     0.000     0.502
  31    G   HN     0.000       nan     8.290       nan     0.000     0.925