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 3c94_1_C

DATA FIRST_RESID 175

DATA SEQUENCE IPF


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

 175    I   HA     0.000       nan     4.170       nan     0.000     0.288
 175    I    C     0.000   176.029   176.117    -0.146     0.000     1.063
 175    I   CA     0.000    61.209    61.300    -0.152     0.000     1.566
 175    I   CB     0.000    37.932    38.000    -0.114     0.000     1.214
 176    P   HA     0.231       nan     4.420       nan     0.000     0.229
 176    P    C    -0.215   177.151   177.300     0.110     0.000     1.160
 176    P   CA     1.094    64.174    63.100    -0.034     0.000     0.777
 176    P   CB    -0.028    31.698    31.700     0.044     0.000     0.814
 177    F    N     0.000   119.950   119.950    -0.000     0.000     2.286
 177    F   HA     0.000     4.527     4.527    -0.000     0.000     0.279
 177    F   CA     0.000    58.000    58.000    -0.000     0.000     1.383
 177    F   CB     0.000    39.000    39.000    -0.000     0.000     1.145
 177    F   HN     0.000       nan     8.300       nan     0.000     0.574