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_C

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     0.474       nan     4.420       nan     0.000     0.276
  14    P    C    -0.344   176.955   177.300    -0.003     0.000     1.244
  14    P   CA    -0.469    62.629    63.100    -0.002     0.000     0.801
  14    P   CB     1.087    32.785    31.700    -0.003     0.000     1.006
  15    R    N    -0.214   120.284   120.500    -0.003     0.000     2.643
  15    R   HA     0.336     4.676     4.340    -0.000     0.000     0.270
  15    R    C     1.005   177.303   176.300    -0.004     0.000     1.061
  15    R   CA     0.098    56.196    56.100    -0.003     0.000     1.107
  15    R   CB     0.328    30.626    30.300    -0.004     0.000     0.999
  15    R   HN     0.727       nan     8.270       nan     0.000     0.460
  16    G    N     1.238   110.035   108.800    -0.004     0.000     2.684
  16    G  HA2    -0.009     3.951     3.960    -0.000     0.000     0.255
  16    G  HA3    -0.009     3.951     3.960    -0.000     0.000     0.255
  16    G    C    -0.143   174.753   174.900    -0.007     0.000     1.219
  16    G   CA    -0.544    44.553    45.100    -0.005     0.000     0.901
  16    G   HN     0.681       nan     8.290       nan     0.000     0.548
  31    G    N     0.000   108.801   108.800     0.001     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     0.001     0.000     0.502
  31    G   HN     0.000       nan     8.290       nan     0.000     0.925