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 2ql7_1_F

DATA FIRST_RESID 802

DATA SEQUENCE IEP


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

 802    I   HA     0.000     4.170     4.170    -0.000     0.000     0.288
 802    I    C     0.000   176.117   176.117    -0.000     0.000     1.063
 802    I   CA     0.000    61.300    61.300    -0.000     0.000     1.566
 802    I   CB     0.000    38.000    38.000    -0.000     0.000     1.214
 803    E    N     3.810   124.010   120.200    -0.000     0.000     2.343
 803    E   HA     0.600     4.950     4.350    -0.000     0.000     0.270
 803    E    C    -2.353   174.247   176.600    -0.000     0.000     0.895
 803    E   CA    -1.250    55.150    56.400    -0.000     0.000     0.767
 803    E   CB     1.554    31.254    29.700    -0.000     0.000     1.248
 803    E   HN     0.507     8.867     8.360    -0.000     0.000     0.440
 804    P   HA     0.000     4.420     4.420    -0.000     0.000     0.216
 804    P   CA     0.000    63.100    63.100    -0.000     0.000     0.800
 804    P   CB     0.000    31.700    31.700    -0.000     0.000     0.726