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 2q3z_1_X

DATA FIRST_RESID 2

DATA SEQUENCE PXLPF


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    P   HA     0.000       nan     4.420       nan     0.000     0.216
   2    P    C     0.000   177.304   177.300     0.007     0.000     1.155
   2    P   CA     0.000    63.103    63.100     0.004     0.000     0.800
   2    P   CB     0.000    31.701    31.700     0.002     0.000     0.726
   5    P   HA     0.188       nan     4.420       nan     0.000     0.267
   5    P    C    -0.338   176.891   177.300    -0.118     0.000     1.200
   5    P   CA    -0.246    62.796    63.100    -0.097     0.000     0.772
   5    P   CB     0.255    31.836    31.700    -0.198     0.000     0.855
   6    F    N     0.000   119.950   119.950    -0.000     0.000     0.000
   6    F   HA     0.000     4.527     4.527    -0.000     0.000     0.000
   6    F   CA     0.000    58.000    58.000    -0.000     0.000     0.000
   6    F   CB     0.000    39.000    39.000    -0.000     0.000     0.000
   6    F   HN     0.000       nan     8.300       nan     0.000     0.000