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 3hcv_1_C

DATA FIRST_RESID 1

DATA SEQUENCE RRKWXXWHL


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    R   HA     0.000       nan     4.340       nan     0.000     0.208
   1    R    C     0.000   176.287   176.300    -0.021     0.000     0.893
   1    R   CA     0.000    56.090    56.100    -0.017     0.000     0.921
   1    R   CB     0.000    30.294    30.300    -0.010     0.000     0.687
   2    R    N     0.742   121.209   120.500    -0.056     0.000     2.615
   2    R   HA     0.223     4.566     4.340     0.006     0.000     0.270
   2    R    C    -0.451   175.821   176.300    -0.046     0.000     1.081
   2    R   CA    -0.783    55.273    56.100    -0.073     0.000     1.154
   2    R   CB     0.519    30.730    30.300    -0.148     0.000     1.063
   2    R   HN     0.465       nan     8.270       nan     0.000     0.519
   3    K    N     1.274   121.668   120.400    -0.010     0.000     2.249
   3    K   HA     0.073     4.396     4.320     0.006     0.000     0.280
   3    K    C    -0.962   175.639   176.600     0.001     0.000     1.033
   3    K   CA    -0.138    56.190    56.287     0.068     0.000     0.946
   3    K   CB     0.457    33.041    32.500     0.140     0.000     1.005
   3    K   HN     0.306       nan     8.250       nan     0.000     0.469
   8    H    N     0.647   119.859   119.070     0.238     0.000     2.834
   8    H   HA     0.679     5.244     4.556     0.016     0.000     0.369
   8    H    C     0.403   175.827   175.328     0.161     0.000     1.174
   8    H   CA    -0.864    55.266    56.048     0.135     0.000     1.165
   8    H   CB     1.724    31.532    29.762     0.076     0.000     1.820
   8    H   HN     0.369       nan     8.280       nan     0.000     0.558
   9    L    N     0.000   121.366   121.223     0.238     0.000     2.949
   9    L   HA     0.000     4.343     4.340     0.006     0.000     0.249
   9    L   CA     0.000    54.937    54.840     0.162     0.000     0.813
   9    L   CB     0.000    42.129    42.059     0.116     0.000     0.961
   9    L   HN     0.000       nan     8.230       nan     0.000     0.502