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 3er3_1_I

DATA FIRST_RESID 2

DATA SEQUENCE FHXK


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    F   HA     0.000       nan     4.527       nan     0.000     0.279
   2    F    C     0.000   175.772   175.800    -0.047     0.000     0.967
   2    F   CA     0.000    57.927    58.000    -0.122     0.000     1.383
   2    F   CB     0.000    38.976    39.000    -0.039     0.000     1.145
   5    K    N     0.000   120.410   120.400     0.017     0.000     2.780
   5    K   HA     0.000     4.320     4.320     0.000     0.000     0.191
   5    K   CA     0.000    56.294    56.287     0.012     0.000     0.838
   5    K   CB     0.000    32.504    32.500     0.006     0.000     1.064
   5    K   HN     0.000       nan     8.250       nan     0.000     0.543