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 2ns8_1_Z

DATA FIRST_RESID 1

DATA SEQUENCE WTWN


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    W   HA     0.000       nan     4.660       nan     0.000     0.303
   1    W    C     0.000   176.292   176.519    -0.378     0.000     1.175
   1    W   CA     0.000    57.156    57.345    -0.315     0.000     1.226
   1    W   CB     0.000    29.210    29.460    -0.417     0.000     1.126
   2    T    N     2.942   117.273   114.554    -0.372     0.000     2.892
   2    T   HA     0.342     4.692     4.350    -0.000     0.000     0.311
   2    T    C    -0.556   173.879   174.700    -0.442     0.000     1.033
   2    T   CA    -0.261    61.655    62.100    -0.307     0.000     0.991
   2    T   CB     0.463    69.242    68.868    -0.149     0.000     0.981
   2    T   HN     0.182       nan     8.240       nan     0.000     0.457
   3    W    N     2.416   123.676   121.300    -0.067     0.000     2.283
   3    W   HA     0.477     5.137     4.660    -0.000     0.000     0.341
   3    W    C     0.852   177.332   176.519    -0.065     0.000     1.206
   3    W   CA    -0.684    56.605    57.345    -0.094     0.000     1.294
   3    W   CB     0.655    30.078    29.460    -0.062     0.000     1.154
   3    W   HN     0.546       nan     8.180       nan     0.000     0.613
   4    N    N     0.000   118.816   118.700     0.194     0.000     1.763
   4    N   HA     0.000     4.740     4.740    -0.000     0.000     0.220
   4    N   CA     0.000    53.105    53.050     0.092     0.000     0.885
   4    N   CB     0.000    38.514    38.487     0.045     0.000     1.341
   4    N   HN     0.000       nan     8.380       nan     0.000     0.667