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 3lu9_1_A

DATA FIRST_RESID 1

DATA SEQUENCE CGLRPLFEKK SLED


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       nan     4.460       nan     0.000     0.325
   1    C    C     0.000   174.998   174.990     0.013     0.000     1.270
   1    C   CA     0.000    59.025    59.018     0.011     0.000     1.963
   1    C   CB     0.000    27.745    27.740     0.008     0.000     2.134
   2    G    N     1.028   109.837   108.800     0.015     0.000     2.162
   2    G  HA2    -0.178     3.780     3.960    -0.004     0.000     0.260
   2    G  HA3    -0.178     3.780     3.960    -0.004     0.000     0.260
   2    G    C    -0.393   174.521   174.900     0.022     0.000     0.976
   2    G   CA     0.664    45.773    45.100     0.015     0.000     0.655
   2    G   HN     1.393       nan     8.290       nan     0.000     0.533
   3    L    N     0.603   121.844   121.223     0.029     0.000     2.316
   3    L   HA     0.535     4.872     4.340    -0.004     0.000     0.280
   3    L    C     0.717   177.621   176.870     0.058     0.000     1.006
   3    L   CA    -0.931    53.934    54.840     0.041     0.000     0.836
   3    L   CB     1.430    43.508    42.059     0.032     0.000     1.221
   3    L   HN     0.065       nan     8.230       nan     0.000     0.418
   4    R    N     3.690   124.246   120.500     0.094     0.000     2.340
   4    R   HA     0.216     4.553     4.340    -0.004     0.000     0.300
   4    R    C    -1.636   174.728   176.300     0.106     0.000     1.069
   4    R   CA    -1.583    54.596    56.100     0.131     0.000     0.984
   4    R   CB     0.931    31.381    30.300     0.250     0.000     1.003
   4    R   HN     0.288       nan     8.270       nan     0.000     0.459
   5    P   HA    -0.144       nan     4.420       nan     0.000     0.218
   5    P    C     0.560   177.833   177.300    -0.045     0.000     1.148
   5    P   CA     1.297    64.403    63.100     0.011     0.000     0.822
   5    P   CB     0.263    31.965    31.700     0.004     0.000     0.784
   6    L    N    -4.105   117.067   121.223    -0.085     0.000     2.592
   6    L   HA     0.145     4.482     4.340    -0.004     0.000     0.227
   6    L    C     1.091   177.516   176.870    -0.742     0.000     1.127
   6    L   CA     0.327    54.944    54.840    -0.372     0.000     0.884
   6    L   CB    -0.148    41.649    42.059    -0.436     0.000     1.065
   6    L   HN    -0.040       nan     8.230       nan     0.000     0.457
   7    F    N    -0.792   119.158   119.950    -0.000     0.000     1.948
   7    F   HA     0.136     4.663     4.527    -0.000     0.000     0.221
   7    F    C     2.085   177.885   175.800    -0.000     0.000     1.234
   7    F   CA    -0.312    57.688    58.000    -0.000     0.000     1.301
   7    F   CB    -0.271    38.729    39.000    -0.000     0.000     1.848
   7    F   HN    -0.307       nan     8.300       nan     0.000     0.260
   8    E    N     1.033   121.360   120.200     0.212     0.000     2.130
   8    E   HA    -0.162     4.186     4.350    -0.004     0.000     0.196
   8    E    C     1.760   178.396   176.600     0.059     0.000     0.998
   8    E   CA     1.316    57.780    56.400     0.107     0.000     0.806
   8    E   CB    -0.194    29.555    29.700     0.081     0.000     0.738
   8    E   HN     0.112       nan     8.360       nan     0.000     0.459
   9    K    N     0.381   120.809   120.400     0.046     0.000     2.283
   9    K   HA    -0.047     4.271     4.320    -0.004     0.000     0.202
   9    K    C     1.160   177.760   176.600     0.001     0.000     1.048
   9    K   CA     0.863    57.161    56.287     0.018     0.000     0.948
   9    K   CB     0.104    32.610    32.500     0.010     0.000     0.742
   9    K   HN     0.139       nan     8.250       nan     0.000     0.458
  10    K    N    -0.010   120.385   120.400    -0.009     0.000     2.373
  10    K   HA     0.091     4.408     4.320    -0.004     0.000     0.202
  10    K    C     0.250   176.847   176.600    -0.004     0.000     1.025
  10    K   CA    -0.049    56.224    56.287    -0.023     0.000     1.115
  10    K   CB     0.628    33.088    32.500    -0.066     0.000     0.858
  10    K   HN    -0.137       nan     8.250       nan     0.000     0.525
  11    S    N     1.156   116.868   115.700     0.020     0.000     3.581
  11    S   HA    -0.150     4.317     4.470    -0.004     0.000     0.354
  11    S    C    -0.114   174.513   174.600     0.046     0.000     1.059
  11    S   CA     0.271    58.492    58.200     0.035     0.000     1.060
  11    S   CB    -1.258    61.955    63.200     0.022     0.000     0.908
  11    S   HN     0.274       nan     8.310       nan     0.000     0.475
  12    L    N     0.972   122.232   121.223     0.062     0.000     2.322
  12    L   HA     0.578     4.915     4.340    -0.004     0.000     0.279
  12    L    C     0.872   177.892   176.870     0.251     0.000     1.036
  12    L   CA    -0.671    54.227    54.840     0.097     0.000     0.807
  12    L   CB     1.347    43.404    42.059    -0.004     0.000     1.226
  12    L   HN     0.323       nan     8.230       nan     0.000     0.433
  13    E    N     0.958   121.289   120.200     0.218     0.000     3.262
  13    E   HA     0.472     4.819     4.350    -0.004     0.000     0.257
  13    E    C    -1.287   175.451   176.600     0.229     0.000     1.195
  13    E   CA    -0.605    55.908    56.400     0.189     0.000     1.160
  13    E   CB     1.065    30.815    29.700     0.084     0.000     1.416
  13    E   HN     0.541       nan     8.360       nan     0.000     0.630
  14    D    N     0.000   120.398   120.400    -0.003     0.000     6.856
  14    D   HA     0.000     4.637     4.640    -0.004     0.000     0.175
  14    D   CA     0.000    53.998    54.000    -0.003     0.000     0.868
  14    D   CB     0.000    40.798    40.800    -0.004     0.000     0.688
  14    D   HN     0.000       nan     8.370       nan     0.000     0.683