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 1xy9_1_A

DATA FIRST_RESID 1

DATA SEQUENCE cKFAXXTXTS c


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    c   HA     0.000     4.571     4.570     0.002     0.000     0.325
   1    c    C     0.000   174.102   174.090     0.020     0.000     1.270
   1    c   CA     0.000    56.333    56.329     0.007     0.000     1.963
   1    c   CB     0.000    42.517    42.510     0.011     0.000     2.134
   2    K    N     0.306   120.712   120.400     0.010     0.000     3.538
   2    K   HA    -0.216     4.110     4.320     0.010     0.000     0.805
   2    K    C     0.166   176.805   176.600     0.065     0.000     2.554
   2    K   CA     0.478    56.787    56.287     0.037     0.000     1.613
   2    K   CB    -0.215    32.327    32.500     0.070     0.000     2.711
   2    K   HN    -0.292     7.952     8.250    -0.010     0.000     0.184
   3    F    N     0.156   120.106   119.950    -0.000     0.000     2.041
   3    F   HA    -0.325     4.202     4.527    -0.000     0.000     0.296
   3    F    C     0.144   175.944   175.800    -0.000     0.000     1.147
   3    F   CA     2.376    60.376    58.000    -0.000     0.000     1.214
   3    F   CB     0.307    39.307    39.000    -0.000     0.000     0.947
   3    F   HN    -0.072     8.375     8.300     0.245     0.000     0.511
  10    S    N     0.469   116.197   115.700     0.047     0.000     2.942
  10    S   HA     0.143     4.629     4.470     0.026     0.000     0.220
  10    S    C     0.304   174.920   174.600     0.027     0.000     0.945
  10    S   CA     0.493    58.713    58.200     0.033     0.000     0.851
  10    S   CB     0.708    63.928    63.200     0.033     0.000     0.820
  10    S   HN     0.190     8.536     8.310     0.061     0.000     0.624
  11    c    N     0.000   118.618   118.600     0.030     0.000     0.000
  11    c   HA     0.000     4.581     4.570     0.018     0.000     0.000
  11    c   CA     0.000    56.343    56.329     0.023     0.000     0.000
  11    c   CB     0.000    42.523    42.510     0.022     0.000     0.000
  11    c   HN     0.000     8.252     8.230     0.036     0.000     0.000