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 1jwg_1_D

DATA FIRST_RESID 9

DATA SEQUENCE DLLHI


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

   9    D   HA     0.000       nan     4.640       nan     0.000     0.175
   9    D    C     0.000   176.308   176.300     0.013     0.000     2.045
   9    D   CA     0.000    54.004    54.000     0.007     0.000     0.868
   9    D   CB     0.000    40.803    40.800     0.004     0.000     0.688
  10    L    N     3.658   124.888   121.223     0.011     0.000     2.559
  10    L   HA     0.155     4.495     4.340    -0.000     0.000     0.282
  10    L    C     0.057   176.947   176.870     0.033     0.000     1.232
  10    L   CA     0.260    55.111    54.840     0.018     0.000     0.885
  10    L   CB     0.202    42.269    42.059     0.014     0.000     1.131
  10    L   HN     0.223       nan     8.230       nan     0.000     0.498
  11    L    N     5.722   126.969   121.223     0.040     0.000     2.490
  11    L   HA     0.014     4.354     4.340    -0.000     0.000     0.274
  11    L    C     0.349   177.285   176.870     0.111     0.000     1.201
  11    L   CA     0.111    54.988    54.840     0.060     0.000     0.869
  11    L   CB     0.116    42.198    42.059     0.039     0.000     1.123
  11    L   HN     0.737       nan     8.230       nan     0.000     0.484
  12    H    N     6.645   125.715   119.070    -0.000     0.000     2.878
  12    H   HA     0.186     4.742     4.556    -0.000     0.000     0.290
  12    H    C     0.514   175.842   175.328    -0.000     0.000     1.065
  12    H   CA    -0.335    55.712    56.048    -0.000     0.000     1.477
  12    H   CB     0.565    30.327    29.762    -0.000     0.000     1.484
  12    H   HN     0.725       nan     8.280       nan     0.000     0.504
  13    I    N     0.000   120.666   120.570     0.160     0.000     0.000
  13    I   HA     0.000     4.170     4.170    -0.000     0.000     0.000
  13    I   CA     0.000    61.300    61.300    -0.001     0.000     0.000
  13    I   CB     0.000    37.900    38.000    -0.167     0.000     0.000
  13    I   HN     0.000       nan     8.210       nan     0.000     0.000