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 2bc8_1_A

DATA FIRST_RESID 1

DATA SEQUENCE GXXSDPRXAW R


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     3.954     3.960    -0.010     0.000     0.244
   1    G    C     0.000   174.886   174.900    -0.024     0.000     0.946
   1    G   CA     0.000    45.092    45.100    -0.014     0.000     0.502
   5    D    N     1.784   122.097   120.400    -0.146     0.000     2.837
   5    D   HA     0.231     4.791     4.640    -0.134     0.000     0.220
   5    D    C    -1.879   174.254   176.300    -0.278     0.000     1.236
   5    D   CA    -1.332    52.562    54.000    -0.177     0.000     0.838
   5    D   CB     2.080    42.777    40.800    -0.173     0.000     1.647
   5    D   HN    -0.426     7.845     8.370    -0.166     0.000     0.486
   6    P   HA    -0.188     4.072     4.420    -0.266     0.000     0.218
   6    P    C     0.017   176.908   177.300    -0.683     0.000     1.146
   6    P   CA     1.073    63.992    63.100    -0.302     0.000     0.813
   6    P   CB     0.430    32.054    31.700    -0.128     0.000     0.778
  10    W    N    -1.281   120.019   121.300    -0.000     0.000     3.285
  10    W   HA     0.062     4.722     4.660    -0.000     0.000     0.426
  10    W    C    -0.354   176.165   176.519    -0.000     0.000     0.957
  10    W   CA    -0.639    56.706    57.345    -0.000     0.000     1.932
  10    W   CB    -0.310    29.151    29.460    -0.000     0.000     0.961
  10    W   HN     0.049     7.710     8.180    -0.865     0.000     0.832
  11    R    N     0.000   120.612   120.500     0.187     0.000     0.000
  11    R   HA     0.000     4.473     4.340     0.222     0.000     0.000
  11    R   CA     0.000    56.192    56.100     0.154     0.000     0.000
  11    R   CB     0.000    30.357    30.300     0.095     0.000     0.000
  11    R   HN     0.000     8.156     8.270     0.041     0.139     0.000