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 2g35_11_B

DATA FIRST_RESID 1

DATA SEQUENCE SWVXSPLH


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    S   HA     0.000     4.497     4.470     0.045     0.000     0.327
   1    S    C     0.000   174.479   174.600    -0.202     0.000     1.055
   1    S   CA     0.000    58.162    58.200    -0.063     0.000     1.107
   1    S   CB     0.000    63.134    63.200    -0.109     0.000     0.593
   2    W    N     2.060   123.360   121.300    -0.001     0.000     2.923
   2    W   HA     0.722     5.381     4.660    -0.002     0.000     0.373
   2    W    C    -1.639   174.879   176.519    -0.002     0.000     1.205
   2    W   CA    -0.580    56.764    57.345    -0.002     0.000     1.180
   2    W   CB     1.129    30.588    29.460    -0.002     0.000     1.477
   2    W   HN     0.474     8.747     8.180     0.155     0.000     0.581
   6    P   HA    -0.021     4.404     4.420     0.008     0.000     0.199
   6    P    C    -0.413   176.860   177.300    -0.045     0.000     1.146
   6    P   CA     0.031    63.127    63.100    -0.007     0.000     0.905
   6    P   CB     0.192    31.895    31.700     0.004     0.000     0.737
   7    L    N    -1.200   119.957   121.223    -0.110     0.000     3.543
   7    L   HA    -0.305     3.788     4.340    -0.411     0.000     0.591
   7    L    C    -0.016   176.707   176.870    -0.245     0.000     1.028
   7    L   CA    -0.396    54.294    54.840    -0.250     0.000     1.086
   7    L   CB    -0.620    41.347    42.059    -0.155     0.000     1.124
   7    L   HN    -0.140     8.037     8.230    -0.089     0.000     0.705
   8    H    N     0.000   119.069   119.070    -0.001     0.000     2.539
   8    H   HA     0.000     4.554     4.556    -0.004     0.000     0.296
   8    H   CA     0.000    56.046    56.048    -0.003     0.000     1.023
   8    H   CB     0.000    29.761    29.762    -0.002     0.000     1.292
   8    H   HN     0.000     7.727     8.280    -0.922     0.000     0.496