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 1ktr_1_P

DATA FIRST_RESID 3

DATA SEQUENCE HHHH


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

   3    H   HA     0.000       nan     4.556       nan     0.000     0.296
   3    H    C     0.000   175.401   175.328     0.122     0.000     0.993
   3    H   CA     0.000    56.105    56.048     0.094     0.000     1.023
   3    H   CB     0.000    29.808    29.762     0.076     0.000     1.292
   4    H    N     1.844   120.917   119.070     0.005     0.000     2.928
   4    H   HA     0.504     5.060     4.556     0.000     0.000     0.338
   4    H    C     0.342   175.671   175.328     0.001     0.000     1.047
   4    H   CA     1.304    57.318    56.048    -0.056     0.000     1.435
   4    H   CB     0.099    29.832    29.762    -0.049     0.000     1.428
   4    H   HN     0.987       nan     8.280       nan     0.000     0.590
   5    H    N     1.337   120.073   119.070    -0.556     0.000     2.949
   5    H   HA     0.326     4.882     4.556     0.000     0.000     0.356
   5    H    C    -0.377   174.720   175.328    -0.385     0.000     1.212
   5    H   CA    -1.026    54.811    56.048    -0.351     0.000     1.136
   5    H   CB     0.396    30.076    29.762    -0.137     0.000     1.869
   5    H   HN     0.717       nan     8.280       nan     0.000     0.556
   6    H    N     0.000   119.052   119.070    -0.030     0.000     2.539
   6    H   HA     0.000     4.556     4.556     0.000     0.000     0.296
   6    H   CA     0.000    56.039    56.048    -0.015     0.000     1.023
   6    H   CB     0.000    29.766    29.762     0.007     0.000     1.292
   6    H   HN     0.000       nan     8.280       nan     0.000     0.496