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 3d9p_1_Z

DATA FIRST_RESID -1

DATA SEQUENCE PSYXPTXP


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    P   HA     0.000       nan     4.420       nan     0.000     0.216
  -1    P    C     0.000   177.317   177.300     0.029     0.000     1.155
  -1    P   CA     0.000    63.109    63.100     0.015     0.000     0.800
  -1    P   CB     0.000    31.706    31.700     0.011     0.000     0.726
   0    S    N     1.124   116.842   115.700     0.029     0.000     2.601
   0    S   HA     0.517     4.986     4.470    -0.003     0.000     0.271
   0    S    C     0.336   174.977   174.600     0.069     0.000     1.305
   0    S   CA    -0.694    57.540    58.200     0.057     0.000     1.022
   0    S   CB     1.152    64.381    63.200     0.049     0.000     0.940
   0    S   HN     0.425       nan     8.310       nan     0.000     0.525
   6    P   HA     0.000       nan     4.420       nan     0.000     0.216
   6    P   CA     0.000    63.087    63.100    -0.022     0.000     0.800
   6    P   CB     0.000    31.691    31.700    -0.014     0.000     0.726