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 2jt9_1_A

DATA FIRST_RESID 2

DATA SEQUENCE PPILL


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

   2    P   HA     0.000     4.420     4.420    -0.000     0.000     0.216
   2    P    C     0.000   177.300   177.300    -0.000     0.000     1.155
   2    P   CA     0.000    63.100    63.100    -0.000     0.000     0.800
   2    P   CB     0.000    31.700    31.700    -0.000     0.000     0.726
   3    P   HA     0.029     4.449     4.420    -0.000     0.000     0.271
   3    P    C     0.014   177.314   177.300    -0.000     0.000     1.220
   3    P   CA    -0.229    62.871    63.100    -0.000     0.000     0.768
   3    P   CB     0.521    32.221    31.700    -0.000     0.000     0.848
   4    I    N     2.312   122.882   120.570    -0.000     0.000     2.864
   4    I   HA    -0.321     3.849     4.170    -0.000     0.000     0.126
   4    I    C    -1.238   174.878   176.117    -0.000     0.000     0.901
   4    I   CA     1.026    62.326    61.300    -0.000     0.000     2.781
   4    I   CB    -0.628    37.372    38.000    -0.000     0.000     0.694
   4    I   HN     0.387     8.597     8.210    -0.000     0.000     0.351
   5    L    N    -2.820   118.403   121.223    -0.000     0.000     2.693
   5    L   HA     0.177     4.517     4.340    -0.000     0.000     0.235
   5    L    C    -0.577   176.293   176.870    -0.000     0.000     1.127
   5    L   CA    -0.043    54.797    54.840    -0.000     0.000     0.914
   5    L   CB     0.461    42.520    42.059    -0.000     0.000     1.193
   5    L   HN    -0.239     7.969     8.230    -0.000     0.022     0.502
   6    L    N     0.000   121.223   121.223    -0.000     0.000     0.000
   6    L   HA     0.000     4.340     4.340    -0.000     0.000     0.000
   6    L   CA     0.000    54.840    54.840    -0.000     0.000     0.000
   6    L   CB     0.000    42.059    42.059    -0.000     0.000     0.000
   6    L   HN     0.000     8.176     8.230    -0.000     0.054     0.000