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 1aya_1_Q

DATA FIRST_RESID -2

DATA SEQUENCE VLXTAVQP


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    V   HA     0.000     4.120     4.120    -0.000     0.000     0.244
  -2    V    C     0.000   176.094   176.094    -0.000     0.000     1.182
  -2    V   CA     0.000    62.300    62.300    -0.000     0.000     1.235
  -2    V   CB     0.000    31.823    31.823    -0.000     0.000     1.184
   2    A    N     2.873   125.693   122.820    -0.000     0.000     2.488
   2    A   HA     0.630     4.950     4.320    -0.000     0.000     0.249
   2    A    C     0.383   177.967   177.584    -0.000     0.000     1.083
   2    A   CA    -0.182    51.855    52.037    -0.000     0.000     0.768
   2    A   CB     0.263    19.263    19.000    -0.000     0.000     1.017
   2    A   HN     0.707     8.857     8.150    -0.000     0.000     0.496
   3    V    N     2.268   122.182   119.914    -0.000     0.000     2.539
   3    V   HA     0.587     4.707     4.120    -0.000     0.000     0.292
   3    V    C     0.776   176.870   176.094    -0.000     0.000     1.045
   3    V   CA     0.234    62.534    62.300    -0.000     0.000     0.945
   3    V   CB     1.362    33.185    31.823    -0.000     0.000     0.993
   3    V   HN     1.129     9.319     8.190    -0.000     0.000     0.464
   4    Q    N     5.542   125.342   119.800    -0.000     0.000     2.331
   4    Q   HA     0.646     4.986     4.340    -0.000     0.000     0.257
   4    Q    C    -1.737   174.263   176.000    -0.000     0.000     0.957
   4    Q   CA    -1.373    54.430    55.803    -0.000     0.000     0.923
   4    Q   CB     0.381    29.119    28.738    -0.000     0.000     1.212
   4    Q   HN     0.790     9.060     8.270    -0.000     0.000     0.443
   5    P   HA     0.000     4.420     4.420    -0.000     0.000     0.216
   5    P   CA     0.000    63.100    63.100    -0.000     0.000     0.800
   5    P   CB     0.000    31.700    31.700    -0.000     0.000     0.726