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 1qja_1_R

DATA FIRST_RESID 3

DATA SEQUENCE RLYHXLPA


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

   3    R   HA     0.000       nan     4.340       nan     0.000     0.208
   3    R    C     0.000   176.015   176.300    -0.476     0.000     0.893
   3    R   CA     0.000    55.827    56.100    -0.455     0.000     0.921
   3    R   CB     0.000    29.934    30.300    -0.610     0.000     0.687
   4    L    N     3.563   124.573   121.223    -0.354     0.000     2.509
   4    L   HA     0.178     4.518     4.340    -0.000     0.000     0.222
   4    L    C     0.423   177.103   176.870    -0.316     0.000     1.123
   4    L   CA     0.049    54.744    54.840    -0.243     0.000     0.856
   4    L   CB    -0.383    41.655    42.059    -0.035     0.000     0.985
   4    L   HN     0.456       nan     8.230       nan     0.000     0.456
   5    Y    N    -1.569   118.576   120.300    -0.258     0.000     2.335
   5    Y   HA     0.606     5.156     4.550    -0.000     0.000     0.323
   5    Y    C     0.113   175.782   175.900    -0.386     0.000     1.224
   5    Y   CA    -1.323    56.664    58.100    -0.188     0.000     1.241
   5    Y   CB     0.172    38.594    38.460    -0.062     0.000     1.235
   5    Y   HN    -0.093       nan     8.280       nan     0.000     0.492
   9    P   HA     0.680       nan     4.420       nan     0.000     0.274
   9    P    C    -0.476   176.832   177.300     0.014     0.000     1.237
   9    P   CA    -0.468    62.645    63.100     0.022     0.000     0.793
   9    P   CB     0.977    32.682    31.700     0.008     0.000     0.977
  10    A    N     0.000   122.827   122.820     0.011     0.000     2.254
  10    A   HA     0.000     4.320     4.320    -0.000     0.000     0.244
  10    A   CA     0.000    52.042    52.037     0.008     0.000     0.836
  10    A   CB     0.000    19.004    19.000     0.007     0.000     0.831
  10    A   HN     0.000       nan     8.150       nan     0.000     0.486