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 1tny_1_P

DATA FIRST_RESID 7

DATA SEQUENCE FCAIL


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

   7    F   HA     0.000     4.527     4.527    -0.000     0.000     0.279
   7    F    C     0.000   175.800   175.800    -0.000     0.000     0.967
   7    F   CA     0.000    58.000    58.000    -0.000     0.000     1.383
   7    F   CB     0.000    39.000    39.000    -0.000     0.000     1.145
   8    C    N     3.602   123.169   119.300     0.445     0.000     2.478
   8    C   HA     0.788     5.248     4.460     0.000     0.000     0.334
   8    C    C    -0.126   175.019   174.990     0.258     0.000     1.106
   8    C   CA    -0.839    58.326    59.018     0.244     0.000     1.363
   8    C   CB     0.349    28.154    27.740     0.107     0.000     1.941
   8    C   HN     0.914       nan     8.230       nan     0.000     0.436
   9    A    N     3.827   126.746   122.820     0.165     0.000     2.343
   9    A   HA     0.551     4.871     4.320     0.000     0.000     0.305
   9    A    C     0.760   178.385   177.584     0.068     0.000     1.308
   9    A   CA    -0.285    51.811    52.037     0.099     0.000     0.949
   9    A   CB    -0.146    18.863    19.000     0.014     0.000     1.148
   9    A   HN     1.026       nan     8.150       nan     0.000     0.545
  10    I    N     0.113   120.724   120.570     0.068     0.000     3.956
  10    I   HA     0.438     4.608     4.170     0.000     0.000     0.333
  10    I    C    -0.206   175.929   176.117     0.032     0.000     1.302
  10    I   CA     0.148    61.475    61.300     0.044     0.000     1.122
  10    I   CB    -0.253    37.771    38.000     0.041     0.000     1.013
  10    I   HN     0.391       nan     8.210       nan     0.000     0.405
  11    L    N     0.000   121.242   121.223     0.031     0.000     0.000
  11    L   HA     0.000     4.340     4.340     0.000     0.000     0.000
  11    L   CA     0.000    54.852    54.840     0.020     0.000     0.000
  11    L   CB     0.000    42.072    42.059     0.022     0.000     0.000
  11    L   HN     0.000       nan     8.230       nan     0.000     0.000