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 2npm_1_X

DATA FIRST_RESID 1002

DATA SEQUENCE RAIXLP


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

1002    R   HA     0.000     4.340     4.340    -0.000     0.000     0.208
1002    R    C     0.000   176.300   176.300    -0.000     0.000     0.893
1002    R   CA     0.000    56.100    56.100    -0.000     0.000     0.921
1002    R   CB     0.000    30.300    30.300    -0.000     0.000     0.687
1003    A    N     1.037   123.857   122.820    -0.000     0.000     2.425
1003    A   HA     0.702     5.022     4.320    -0.000     0.000     0.249
1003    A    C     0.434   178.018   177.584    -0.000     0.000     1.084
1003    A   CA    -0.053    51.984    52.037    -0.000     0.000     0.781
1003    A   CB    -0.111    18.889    19.000    -0.000     0.000     1.019
1003    A   HN     0.520     8.670     8.150    -0.000     0.000     0.490
1007    P   HA     0.000     4.420     4.420    -0.000     0.000     0.216
1007    P   CA     0.000    63.100    63.100    -0.000     0.000     0.800
1007    P   CB     0.000    31.700    31.700    -0.000     0.000     0.726