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 1pek_1_C

DATA FIRST_RESID 1

DATA SEQUENCE PAPF


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   177.301   177.300     0.002     0.000     1.155
   1    P   CA     0.000    63.127    63.100     0.046     0.000     0.800
   1    P   CB     0.000    31.756    31.700     0.094     0.000     0.726
   2    A    N    -1.006   121.812   122.820    -0.004     0.000     3.117
   2    A   HA     0.676     4.996     4.320     0.000     0.000     0.158
   2    A    C    -2.583   174.939   177.584    -0.103     0.000     1.138
   2    A   CA    -0.229    51.750    52.037    -0.097     0.000     2.059
   2    A   CB    -1.133    17.808    19.000    -0.098     0.000     2.607
   2    A   HN     0.448       nan     8.150       nan     0.000     1.059
   3    P   HA     0.649       nan     4.420       nan     0.000     0.276
   3    P    C    -0.929   176.501   177.300     0.217     0.000     1.253
   3    P   CA     0.430    63.552    63.100     0.037     0.000     0.766
   3    P   CB    -0.042    31.680    31.700     0.036     0.000     0.845
   4    F    N     0.000   119.950   119.950    -0.000     0.000     2.286
   4    F   HA     0.000     4.527     4.527    -0.000     0.000     0.279
   4    F   CA     0.000    58.000    58.000    -0.000     0.000     1.383
   4    F   CB     0.000    39.000    39.000    -0.000     0.000     1.145
   4    F   HN     0.000       nan     8.300       nan     0.000     0.574