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 2qfc_1_D

DATA FIRST_RESID 44

DATA SEQUENCE LPFEF


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

  44    L   HA     0.000       nan     4.340       nan     0.000     0.249
  44    L    C     0.000   176.802   176.870    -0.114     0.000     1.165
  44    L   CA     0.000    54.798    54.840    -0.070     0.000     0.813
  44    L   CB     0.000    42.015    42.059    -0.073     0.000     0.961
  45    P   HA     0.541       nan     4.420       nan     0.000     0.293
  45    P    C    -0.983   176.254   177.300    -0.105     0.000     1.304
  45    P   CA    -0.423    62.672    63.100    -0.009     0.000     0.767
  45    P   CB     0.536    32.322    31.700     0.144     0.000     1.247
  46    F    N    -0.626   119.333   119.950     0.015     0.000     2.378
  46    F   HA     0.207     4.734     4.527    -0.000     0.000     0.319
  46    F    C     1.264   177.026   175.800    -0.063     0.000     1.155
  46    F   CA    -0.241    57.715    58.000    -0.074     0.000     1.157
  46    F   CB     0.519    39.407    39.000    -0.185     0.000     1.252
  46    F   HN     0.094       nan     8.300       nan     0.000     0.550
  47    E    N     2.051   122.278   120.200     0.044     0.000     2.114
  47    E   HA     0.271     4.621     4.350     0.000     0.000     0.266
  47    E    C    -0.905   175.667   176.600    -0.046     0.000     0.896
  47    E   CA    -0.333    56.093    56.400     0.045     0.000     0.750
  47    E   CB     1.095    30.815    29.700     0.032     0.000     1.121
  47    E   HN     0.316       nan     8.360       nan     0.000     0.413
  48    F    N     0.000   119.991   119.950     0.068     0.000     0.000
  48    F   HA     0.000     4.527     4.527     0.001     0.000     0.000
  48    F   CA     0.000    58.027    58.000     0.045     0.000     0.000
  48    F   CB     0.000    39.021    39.000     0.035     0.000     0.000
  48    F   HN     0.000       nan     8.300       nan     0.000     0.000