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 3idm_1_C

DATA FIRST_RESID 1

DATA SEQUENCE ELDXWAS


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    E   HA     0.000       nan     4.350       nan     0.000     0.291
   1    E    C     0.000   176.591   176.600    -0.014     0.000     1.382
   1    E   CA     0.000    56.392    56.400    -0.014     0.000     0.976
   1    E   CB     0.000    29.688    29.700    -0.021     0.000     0.812
   2    L    N     1.272   122.485   121.223    -0.016     0.000     2.439
   2    L   HA     0.216     4.556     4.340     0.000     0.000     0.269
   2    L    C     0.901   177.754   176.870    -0.028     0.000     1.179
   2    L   CA    -0.123    54.709    54.840    -0.013     0.000     0.828
   2    L   CB     0.234    42.288    42.059    -0.009     0.000     1.106
   2    L   HN     0.633       nan     8.230       nan     0.000     0.467
   6    A    N     1.219   124.130   122.820     0.152     0.000     2.313
   6    A   HA     0.804     5.124     4.320     0.000     0.000     0.261
   6    A    C     0.921   178.547   177.584     0.071     0.000     1.090
   6    A   CA     1.205    53.300    52.037     0.096     0.000     0.807
   6    A   CB     0.398    19.431    19.000     0.054     0.000     1.055
   6    A   HN     0.487       nan     8.150       nan     0.000     0.492
   7    S    N     0.000   115.733   115.700     0.054     0.000     2.498
   7    S   HA     0.000     4.470     4.470     0.000     0.000     0.327
   7    S   CA     0.000    58.224    58.200     0.040     0.000     1.107
   7    S   CB     0.000    63.217    63.200     0.028     0.000     0.593
   7    S   HN     0.000       nan     8.310       nan     0.000     0.517