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 3bf6_1_I

DATA FIRST_RESID 1

DATA SEQUENCE FPR


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    F   HA     0.000     4.527     4.527    -0.000     0.000     0.279
   1    F    C     0.000   175.800   175.800    -0.000     0.000     0.967
   1    F   CA     0.000    58.000    58.000    -0.000     0.000     1.383
   1    F   CB     0.000    39.000    39.000    -0.000     0.000     1.145
   2    P   HA     0.521       nan     4.420       nan     0.000     0.280
   2    P    C    -0.858   176.333   177.300    -0.181     0.000     1.244
   2    P   CA    -0.130    62.705    63.100    -0.442     0.000     0.784
   2    P   CB     1.251    32.713    31.700    -0.397     0.000     0.913
   3    R    N     0.000   120.409   120.500    -0.151     0.000     2.786
   3    R   HA     0.000     4.340     4.340     0.000     0.000     0.208
   3    R   CA     0.000    56.052    56.100    -0.080     0.000     0.921
   3    R   CB     0.000    30.265    30.300    -0.058     0.000     0.687
   3    R   HN     0.000       nan     8.270       nan     0.000     0.535