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 3iur_1_C

DATA FIRST_RESID 61

DATA SEQUENCE LPLWK


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

  61    L   HA     0.000       nan     4.340       nan     0.000     0.249
  61    L    C     0.000   176.878   176.870     0.014     0.000     1.165
  61    L   CA     0.000    54.820    54.840    -0.034     0.000     0.813
  61    L   CB     0.000    41.974    42.059    -0.142     0.000     0.961
  62    P   HA    -0.288       nan     4.420       nan     0.000     0.291
  62    P    C     0.401   177.779   177.300     0.131     0.000     1.534
  62    P   CA     0.946    64.077    63.100     0.051     0.000     1.439
  62    P   CB    -0.286    31.415    31.700     0.001     0.000     0.664
  63    L    N    -2.915   118.411   121.223     0.172     0.000     2.693
  63    L   HA     0.031     4.371     4.340    -0.000     0.000     0.242
  63    L    C     1.219   178.275   176.870     0.311     0.000     1.157
  63    L   CA     0.015    54.973    54.840     0.197     0.000     0.929
  63    L   CB    -0.619    41.538    42.059     0.163     0.000     1.103
  63    L   HN     0.217       nan     8.230       nan     0.000     0.430
  64    W    N     2.113   123.413   121.300    -0.000     0.000     2.202
  64    W   HA     0.240     4.900     4.660    -0.000     0.000     0.332
  64    W    C     0.573   177.092   176.519    -0.000     0.000     1.263
  64    W   CA    -0.432    56.913    57.345    -0.000     0.000     1.223
  64    W   CB     0.819    30.279    29.460    -0.000     0.000     1.128
  64    W   HN    -0.042       nan     8.180       nan     0.000     0.573
  65    K    N     0.000   120.358   120.400    -0.070     0.000     0.000
  65    K   HA     0.000     4.320     4.320    -0.000     0.000     0.000
  65    K   CA     0.000    56.252    56.287    -0.059     0.000     0.000
  65    K   CB     0.000       nan    32.500       nan     0.000     0.000
  65    K   HN     0.000       nan     8.250       nan     0.000     0.000