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 1imw_1_A

DATA FIRST_RESID 1

DATA SEQUENCE cRAGPLQWLc EKYFG


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

   1    c   HA     0.000     4.598     4.570     0.046     0.000     0.325
   1    c    C     0.000   174.103   174.090     0.021     0.000     1.270
   1    c   CA     0.000    56.351    56.329     0.036     0.000     1.963
   1    c   CB     0.000    42.536    42.510     0.043     0.000     2.134
   2    R    N     3.291   123.802   120.500     0.017     0.000     2.345
   2    R   HA    -0.022     4.330     4.340     0.020     0.000     0.331
   2    R    C    -0.329   175.984   176.300     0.021     0.000     1.067
   2    R   CA    -0.223    55.889    56.100     0.019     0.000     0.962
   2    R   CB     0.169    30.483    30.300     0.023     0.000     0.987
   2    R   HN     0.585     8.865     8.270     0.017     0.000     0.451
   3    A    N     6.172   129.008   122.820     0.026     0.000     3.048
   3    A   HA    -0.077     4.261     4.320     0.029     0.000     0.264
   3    A    C    -1.178   176.434   177.584     0.047     0.000     1.796
   3    A   CA     0.406    52.462    52.037     0.032     0.000     1.445
   3    A   CB    -1.599    17.417    19.000     0.027     0.000     1.074
   3    A   HN     0.801     8.965     8.150     0.023     0.000     0.621
   4    G    N     1.559   110.399   108.800     0.066     0.000     4.166
   4    G  HA2     0.008     4.022     3.960     0.091     0.000     0.115
   4    G  HA3     0.008     4.010     3.960     0.070     0.000     0.115
   4    G    C    -1.946   173.042   174.900     0.146     0.000     1.297
   4    G   CA     1.323    46.477    45.100     0.089     0.000     1.045
   4    G   HN     0.104     8.373     8.290     0.062     0.058     0.346
   5    P   HA     0.002     4.555     4.420     0.222     0.000     0.219
   5    P    C     0.224   177.675   177.300     0.251     0.000     1.150
   5    P   CA     2.058    65.271    63.100     0.189     0.000     0.814
   5    P   CB     0.322    32.093    31.700     0.119     0.000     0.787
   6    L    N    -4.399   116.856   121.223     0.054     0.000     2.766
   6    L   HA     0.232     4.313     4.340    -0.431     0.000     0.242
   6    L    C     1.245   177.917   176.870    -0.330     0.000     1.136
   6    L   CA    -0.357    54.352    54.840    -0.218     0.000     0.933
   6    L   CB    -0.268    41.704    42.059    -0.145     0.000     1.241
   6    L   HN    -0.564     7.695     8.230     0.048     0.000     0.522
   7    Q    N     1.842   121.601   119.800    -0.068     0.000     2.030
   7    Q   HA    -0.338     3.970     4.340    -0.053     0.000     0.204
   7    Q    C     1.868   177.826   176.000    -0.070     0.000     0.986
   7    Q   CA     3.855    59.642    55.803    -0.027     0.000     0.843
   7    Q   CB     0.050    28.835    28.738     0.078     0.000     0.904
   7    Q   HN    -0.394     7.807     8.270     0.069     0.111     0.420
   8    W    N    -2.998   118.286   121.300    -0.027     0.000     2.305
   8    W   HA    -0.347     4.297     4.660    -0.026     0.000     0.308
   8    W    C     1.386   177.878   176.519    -0.045     0.000     1.226
   8    W   CA     2.286    59.614    57.345    -0.028     0.000     1.253
   8    W   CB    -1.678    27.774    29.460    -0.014     0.000     1.146
   8    W   HN     0.216     8.641     8.180     0.409     0.000     0.507
   9    L    N     0.304   120.770   121.223    -1.262     0.000     2.027
   9    L   HA    -0.424     3.296     4.340    -1.033     0.000     0.206
   9    L    C     1.855   178.177   176.870    -0.914     0.000     1.074
   9    L   CA     2.979    57.012    54.840    -1.345     0.000     0.745
   9    L   CB     0.003    40.976    42.059    -1.810     0.000     0.898
   9    L   HN    -0.588     6.402     8.230    -1.891     0.105     0.433
  10    c    N    -1.862   116.299   118.600    -0.732     0.000     2.429
  10    c   HA    -0.385     3.704     4.570    -0.803     0.000     0.277
  10    c    C     2.290   176.249   174.090    -0.218     0.000     1.262
  10    c   CA     3.315    59.369    56.329    -0.458     0.000     1.733
  10    c   CB    -1.759    40.684    42.510    -0.112     0.000     2.010
  10    c   HN     0.309     8.157     8.230    -0.637     0.000     0.483
  11    E    N    -0.233   119.879   120.200    -0.147     0.000     2.028
  11    E   HA    -0.297     4.094     4.350    -0.021    -0.055     0.191
  11    E    C     1.543   178.107   176.600    -0.060     0.000     0.988
  11    E   CA     2.104    58.472    56.400    -0.054     0.000     0.799
  11    E   CB    -0.362    29.331    29.700    -0.012     0.000     0.755
  11    E   HN    -0.155     8.105     8.360    -0.168     0.000     0.447
  12    K    N    -1.692   118.658   120.400    -0.083     0.000     2.001
  12    K   HA    -0.290     3.978     4.320    -0.087     0.000     0.208
  12    K    C     2.613   179.112   176.600    -0.168     0.000     1.048
  12    K   CA     2.495    58.715    56.287    -0.112     0.000     0.932
  12    K   CB     0.105    32.554    32.500    -0.085     0.000     0.715
  12    K   HN    -0.154     8.042     8.250    -0.090     0.000     0.437
  13    Y    N    -4.211   115.930   120.300    -0.265     0.000     2.205
  13    Y   HA    -0.139     4.377     4.550    -0.057     0.000     0.292
  13    Y    C     1.370   177.281   175.900     0.018     0.000     1.119
  13    Y   CA     2.583    60.575    58.100    -0.180     0.000     1.117
  13    Y   CB     0.821    39.072    38.460    -0.349     0.000     1.037
  13    Y   HN    -0.289     7.952     8.280    -0.065     0.000     0.510
  14    F    N    -3.437   116.575   119.950     0.104     0.000     2.676
  14    F   HA     0.035     4.584     4.527     0.037     0.000     0.300
  14    F    C     0.630   176.439   175.800     0.014     0.000     1.160
  14    F   CA    -1.414    56.605    58.000     0.032     0.000     1.401
  14    F   CB    -0.849    38.142    39.000    -0.016     0.000     1.037
  14    F   HN    -0.780     7.270     8.300    -0.417     0.000     0.522
  15    G    N     0.000   108.879   108.800     0.132     0.000     5.446
  15    G  HA2     0.000       nan     3.960       nan     0.000     0.244
  15    G  HA3     0.000     4.007     3.960     0.079     0.000     0.244
  15    G   CA     0.000    45.144    45.100     0.073     0.000     0.502
  15    G   HN     0.000     8.254     8.290     0.100     0.096     0.925