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 1nrr_1_R

DATA FIRST_RESID 51

DATA SEQUENCE KYEPF


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

  51    K   HA     0.000       nan     4.320       nan     0.000     0.191
  51    K    C     0.000   176.468   176.600    -0.219     0.000     0.988
  51    K   CA     0.000    56.176    56.287    -0.185     0.000     0.838
  51    K   CB     0.000    32.390    32.500    -0.184     0.000     1.064
  52    Y    N     3.123   123.450   120.300     0.044     0.000     2.677
  52    Y   HA     0.044     4.602     4.550     0.013     0.000     0.335
  52    Y    C     0.947   176.890   175.900     0.070     0.000     1.162
  52    Y   CA    -0.166    57.983    58.100     0.083     0.000     1.483
  52    Y   CB     0.293    38.821    38.460     0.113     0.000     1.209
  52    Y   HN     0.141       nan     8.280       nan     0.000     0.528
  53    E    N     6.474   126.812   120.200     0.229     0.000     2.324
  53    E   HA     0.154     4.516     4.350     0.020     0.000     0.271
  53    E    C    -2.194   174.548   176.600     0.237     0.000     1.028
  53    E   CA    -1.948    54.558    56.400     0.177     0.000     0.890
  53    E   CB     0.552    30.347    29.700     0.158     0.000     1.004
  53    E   HN     0.317       nan     8.360       nan     0.000     0.431
  54    P   HA    -0.000       nan     4.420       nan     0.000     0.272
  54    P    C    -0.777   176.580   177.300     0.095     0.000     1.248
  54    P   CA     0.105    63.064    63.100    -0.234     0.000     0.799
  54    P   CB     0.289    31.893    31.700    -0.160     0.000     0.997
  55    F    N     0.000   119.965   119.950     0.025     0.000     0.000
  55    F   HA     0.000     4.531     4.527     0.007     0.000     0.000
  55    F   CA     0.000    58.012    58.000     0.019     0.000     0.000
  55    F   CB     0.000    39.007    39.000     0.012     0.000     0.000
  55    F   HN     0.000       nan     8.300       nan     0.000     0.000