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 3heu_1_A

DATA FIRST_RESID 2

DATA SEQUENCE MKXIEXKLXE IXSKXYHXEN XLAXIKXLLX E


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    M   HA     0.000     4.481     4.480     0.002     0.000     0.227
   2    M    C     0.000   176.302   176.300     0.003     0.000     1.140
   2    M   CA     0.000    55.301    55.300     0.002     0.000     0.988
   2    M   CB     0.000    32.601    32.600     0.002     0.000     1.302
  32    E    N     0.000   120.199   120.200    -0.001     0.000     2.725
  32    E   HA     0.000     4.350     4.350    -0.001     0.000     0.291
  32    E   CA     0.000    56.400    56.400    -0.000     0.000     0.976
  32    E   CB     0.000    29.700    29.700    -0.000     0.000     0.812
  32    E   HN     0.000     8.359     8.360    -0.001     0.000     0.440