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 1yl8_1_A

DATA FIRST_RESID 2

DATA SEQUENCE cYXKTcT


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

   2    c   HA     0.000     4.616     4.570     0.077     0.000     0.325
   2    c    C     0.000   174.159   174.090     0.115     0.000     1.270
   2    c   CA     0.000    56.376    56.329     0.078     0.000     1.963
   2    c   CB     0.000    42.535    42.510     0.041     0.000     2.134
   6    T    N     2.923   117.475   114.554    -0.003     0.000     2.822
   6    T   HA    -0.227     4.127     4.350     0.007     0.000     0.270
   6    T    C    -0.037   174.668   174.700     0.009     0.000     1.064
   6    T   CA     2.477    64.582    62.100     0.009     0.000     1.131
   6    T   CB     0.032    68.914    68.868     0.024     0.000     0.858
   6    T   HN     0.333     8.570     8.240    -0.005     0.000     0.483
   7    c    N    -3.959   114.646   118.600     0.007     0.000     3.543
   7    c   HA     0.414     4.986     4.570     0.004     0.000     0.281
   7    c    C    -0.831   173.260   174.090     0.002     0.000     2.362
   7    c   CA    -2.194    54.138    56.329     0.006     0.000     1.649
   7    c   CB    -0.745    41.771    42.510     0.010     0.000     3.429
   7    c   HN    -0.163     8.043     8.230     0.005     0.026     0.407
   8    T    N     0.000   114.551   114.554    -0.004     0.000     3.816
   8    T   HA     0.000     4.347     4.350    -0.006     0.000     0.228
   8    T   CA     0.000    62.094    62.100    -0.009     0.000     1.349
   8    T   CB     0.000    68.860    68.868    -0.014     0.000     0.612
   8    T   HN     0.000     8.085     8.240    -0.006     0.152     0.658