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 2zks_1_C

DATA FIRST_RESID 2

DATA SEQUENCE KVP


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     4.320     4.320    -0.000     0.000     0.191
   2    K    C     0.000   176.600   176.600    -0.000     0.000     0.988
   2    K   CA     0.000    56.287    56.287    -0.000     0.000     0.838
   2    K   CB     0.000    32.500    32.500    -0.000     0.000     1.064
   3    V    N     3.707   123.621   119.914    -0.000     0.000     2.333
   3    V   HA     0.381     4.501     4.120    -0.000     0.000     0.274
   3    V    C    -0.944   175.150   176.094    -0.000     0.000     1.028
   3    V   CA    -1.155    61.145    62.300    -0.000     0.000     0.851
   3    V   CB     0.120    31.943    31.823    -0.000     0.000     1.000
   3    V   HN     0.706     8.896     8.190    -0.000     0.000     0.456
   4    P   HA     0.000     4.420     4.420    -0.000     0.000     0.216
   4    P   CA     0.000    63.100    63.100    -0.000     0.000     0.800
   4    P   CB     0.000    31.700    31.700    -0.000     0.000     0.726