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 1cft_1_C

DATA FIRST_RESID 1

DATA SEQUENCE LKGPL


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    L   HA     0.000     4.340     4.340    -0.000     0.000     0.249
   1    L    C     0.000   176.870   176.870    -0.000     0.000     1.165
   1    L   CA     0.000    54.840    54.840    -0.000     0.000     0.813
   1    L   CB     0.000    42.059    42.059    -0.000     0.000     0.961
   2    K    N     0.801   121.201   120.400    -0.000     0.000     1.815
   2    K   HA     0.645     4.965     4.320    -0.000     0.000     0.292
   2    K    C    -0.735   175.865   176.600    -0.000     0.000     0.932
   2    K   CA     0.257    56.544    56.287    -0.000     0.000     0.802
   2    K   CB     2.272    34.772    32.500    -0.000     0.000     3.215
   2    K   HN     0.141     8.391     8.250    -0.000     0.000     1.129
   3    G    N     1.684   110.484   108.800    -0.000     0.000     2.372
   3    G  HA2     0.278     4.238     3.960    -0.000     0.000     0.207
   3    G  HA3     0.278     4.238     3.960    -0.000     0.000     0.207
   3    G    C    -2.710   172.190   174.900    -0.000     0.000     1.473
   3    G   CA    -0.365    44.735    45.100    -0.000     0.000     1.183
   3    G   HN     0.596     8.886     8.290    -0.000     0.000     0.607
   4    P   HA     0.193     4.613     4.420    -0.000     0.000     0.136
   4    P    C    -0.434   176.866   177.300    -0.000     0.000     1.154
   4    P   CA    -0.054    63.046    63.100    -0.000     0.000     0.982
   4    P   CB    -0.376    31.324    31.700    -0.000     0.000     1.290
   5    L    N     0.000   121.223   121.223    -0.000     0.000     0.000
   5    L   HA     0.000     4.340     4.340    -0.000     0.000     0.000
   5    L   CA     0.000    54.840    54.840    -0.000     0.000     0.000
   5    L   CB     0.000    42.059    42.059    -0.000     0.000     0.000
   5    L   HN     0.000     8.230     8.230    -0.000     0.000     0.000