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 2vsl_1_B

DATA FIRST_RESID 2

DATA SEQUENCE KPF


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    K   HA     0.000       nan     4.320       nan     0.000     0.191
   2    K    C     0.000   176.658   176.600     0.096     0.000     0.988
   2    K   CA     0.000    56.326    56.287     0.066     0.000     0.838
   2    K   CB     0.000    32.542    32.500     0.069     0.000     1.064
   3    P   HA     0.521       nan     4.420       nan     0.000     0.278
   3    P    C    -1.066   176.296   177.300     0.102     0.000     1.258
   3    P   CA    -0.324    62.780    63.100     0.007     0.000     0.811
   3    P   CB     0.388    32.064    31.700    -0.041     0.000     1.063
   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