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 3im4_1_C

DATA FIRST_RESID 628

DATA SEQUENCE DEAQEELAWK IAKMIVSDVM QQAQYDQ


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

 628    D   HA     0.000       nan     4.640       nan     0.000     0.175
 628    D    C     0.000   176.314   176.300     0.023     0.000     2.045
 628    D   CA     0.000    54.008    54.000     0.013     0.000     0.868
 628    D   CB     0.000    40.807    40.800     0.012     0.000     0.688
 629    E    N     0.519   120.737   120.200     0.029     0.000     2.150
 629    E   HA     0.187     4.518     4.350    -0.032     0.000     0.193
 629    E    C     2.596   179.225   176.600     0.049     0.000     0.985
 629    E   CA     1.115    57.542    56.400     0.044     0.000     0.814
 629    E   CB     0.024    29.748    29.700     0.041     0.000     0.752
 629    E   HN     0.617       nan     8.360       nan     0.000     0.466
 630    A    N     1.240   124.081   122.820     0.035     0.000     1.883
 630    A   HA    -0.332     3.969     4.320    -0.032     0.000     0.217
 630    A    C     2.396   180.001   177.584     0.034     0.000     1.186
 630    A   CA     2.525    54.582    52.037     0.033     0.000     0.624
 630    A   CB    -1.303    17.710    19.000     0.022     0.000     0.822
 630    A   HN     0.350       nan     8.150       nan     0.000     0.444
 631    Q    N    -0.402   119.411   119.800     0.023     0.000     2.002
 631    Q   HA    -0.257     4.064     4.340    -0.032     0.000     0.204
 631    Q    C     2.038   178.044   176.000     0.011     0.000     0.988
 631    Q   CA     2.275    58.084    55.803     0.010     0.000     0.843
 631    Q   CB    -0.947    27.789    28.738    -0.003     0.000     0.908
 631    Q   HN     0.889       nan     8.270       nan     0.000     0.420
 632    E    N     0.005   120.219   120.200     0.024     0.000     2.118
 632    E   HA    -0.252     4.079     4.350    -0.032     0.000     0.195
 632    E    C     2.163   178.845   176.600     0.137     0.000     0.992
 632    E   CA     1.326    57.744    56.400     0.030     0.000     0.804
 632    E   CB    -0.072    29.673    29.700     0.075     0.000     0.741
 632    E   HN     0.778       nan     8.360       nan     0.000     0.458
 633    E    N     0.571   120.869   120.200     0.163     0.000     2.085
 633    E   HA    -0.231     4.099     4.350    -0.032     0.000     0.194
 633    E    C     2.223   178.920   176.600     0.162     0.000     0.994
 633    E   CA     1.188    57.705    56.400     0.195     0.000     0.801
 633    E   CB    -0.168    29.600    29.700     0.113     0.000     0.743
 633    E   HN     0.341       nan     8.360       nan     0.000     0.453
 634    L    N     0.988   122.264   121.223     0.088     0.000     2.109
 634    L   HA     0.043     4.364     4.340    -0.032     0.000     0.207
 634    L    C     2.391   179.286   176.870     0.041     0.000     1.086
 634    L   CA     2.039    56.914    54.840     0.058     0.000     0.760
 634    L   CB    -0.689    41.387    42.059     0.029     0.000     0.910
 634    L   HN     0.172       nan     8.230       nan     0.000     0.437
 635    A    N    -1.016   121.799   122.820    -0.009     0.000     1.933
 635    A   HA    -0.236     4.065     4.320    -0.032     0.000     0.218
 635    A    C     2.102   179.628   177.584    -0.097     0.000     1.175
 635    A   CA     1.805    53.782    52.037    -0.101     0.000     0.628
 635    A   CB    -1.332    17.542    19.000    -0.209     0.000     0.814
 635    A   HN     0.674       nan     8.150       nan     0.000     0.444
 636    W    N     0.142   121.442   121.300    -0.000     0.000     2.355
 636    W   HA    -0.148     4.512     4.660    -0.000     0.000     0.309
 636    W    C     2.471   178.990   176.519    -0.000     0.000     1.206
 636    W   CA     1.581    58.926    57.345    -0.000     0.000     1.284
 636    W   CB     0.039    29.499    29.460    -0.000     0.000     1.145
 636    W   HN     0.255       nan     8.180       nan     0.000     0.502
 637    K    N     0.835   121.383   120.400     0.246     0.000     2.009
 637    K   HA    -0.234     4.067     4.320    -0.032     0.000     0.210
 637    K    C     1.718   178.379   176.600     0.100     0.000     1.049
 637    K   CA     2.096    58.469    56.287     0.142     0.000     0.929
 637    K   CB    -0.737    31.820    32.500     0.095     0.000     0.714
 637    K   HN     0.193       nan     8.250       nan     0.000     0.440
 638    I    N     1.091   121.700   120.570     0.066     0.000     2.208
 638    I   HA    -0.279     3.872     4.170    -0.032     0.000     0.245
 638    I    C     2.564   178.701   176.117     0.034     0.000     1.097
 638    I   CA     1.278    62.598    61.300     0.033     0.000     1.363
 638    I   CB    -0.371    37.633    38.000     0.005     0.000     1.051
 638    I   HN     0.267       nan     8.210       nan     0.000     0.413
 639    A    N     0.817   123.659   122.820     0.036     0.000     1.902
 639    A   HA    -0.218     4.083     4.320    -0.032     0.000     0.217
 639    A    C     2.308   179.947   177.584     0.092     0.000     1.181
 639    A   CA     1.606    53.664    52.037     0.035     0.000     0.623
 639    A   CB    -0.439    18.549    19.000    -0.021     0.000     0.818
 639    A   HN     0.336       nan     8.150       nan     0.000     0.443
 640    K    N    -0.828   119.659   120.400     0.145     0.000     2.147
 640    K   HA    -0.051     4.249     4.320    -0.032     0.000     0.205
 640    K    C     2.059   178.701   176.600     0.071     0.000     1.049
 640    K   CA     1.439    57.798    56.287     0.121     0.000     0.936
 640    K   CB    -0.278    32.297    32.500     0.125     0.000     0.722
 640    K   HN     0.515       nan     8.250       nan     0.000     0.446
 641    M    N     0.494   120.130   119.600     0.059     0.000     2.086
 641    M   HA    -0.163     4.298     4.480    -0.032     0.000     0.261
 641    M    C     2.222   178.540   176.300     0.030     0.000     1.067
 641    M   CA     1.681    57.004    55.300     0.038     0.000     1.116
 641    M   CB    -0.450    32.169    32.600     0.032     0.000     1.348
 641    M   HN     0.116       nan     8.290       nan     0.000     0.407
 642    I    N    -0.458   120.129   120.570     0.028     0.000     2.226
 642    I   HA    -0.249     3.901     4.170    -0.032     0.000     0.245
 642    I    C     2.346   178.478   176.117     0.024     0.000     1.100
 642    I   CA     1.005    62.316    61.300     0.020     0.000     1.374
 642    I   CB    -0.500    37.507    38.000     0.011     0.000     1.057
 642    I   HN     0.074       nan     8.210       nan     0.000     0.413
 643    V    N    -0.067   119.868   119.914     0.036     0.000     2.407
 643    V   HA    -0.274     3.827     4.120    -0.032     0.000     0.248
 643    V    C     2.578   178.690   176.094     0.029     0.000     1.055
 643    V   CA     1.980    64.302    62.300     0.037     0.000     1.049
 643    V   CB    -0.420    31.435    31.823     0.054     0.000     0.662
 643    V   HN     0.367       nan     8.190       nan     0.000     0.455
 644    S    N     0.034   115.751   115.700     0.029     0.000     2.351
 644    S   HA    -0.226     4.224     4.470    -0.032     0.000     0.220
 644    S    C     1.743   176.353   174.600     0.017     0.000     1.035
 644    S   CA     1.854    60.067    58.200     0.022     0.000     1.031
 644    S   CB    -0.448    62.765    63.200     0.022     0.000     0.928
 644    S   HN     0.683       nan     8.310       nan     0.000     0.433
 645    D    N     0.795   121.205   120.400     0.016     0.000     2.182
 645    D   HA    -0.072     4.549     4.640    -0.032     0.000     0.201
 645    D    C     1.948   178.254   176.300     0.011     0.000     0.986
 645    D   CA     0.650    54.657    54.000     0.012     0.000     0.847
 645    D   CB    -0.573    40.233    40.800     0.011     0.000     0.942
 645    D   HN     0.248       nan     8.370       nan     0.000     0.467
 646    V    N     1.007   120.929   119.914     0.013     0.000     2.307
 646    V   HA    -0.222     3.879     4.120    -0.032     0.000     0.245
 646    V    C     2.415   178.516   176.094     0.011     0.000     1.045
 646    V   CA     1.171    63.478    62.300     0.011     0.000     1.024
 646    V   CB    -0.297    31.534    31.823     0.013     0.000     0.651
 646    V   HN     0.147       nan     8.190       nan     0.000     0.449
 647    M    N     0.039   119.647   119.600     0.013     0.000     2.108
 647    M   HA    -0.198     4.263     4.480    -0.032     0.000     0.261
 647    M    C     2.527   178.832   176.300     0.009     0.000     1.066
 647    M   CA     2.349    57.656    55.300     0.011     0.000     1.107
 647    M   CB    -1.687    30.920    32.600     0.013     0.000     1.356
 647    M   HN     0.600       nan     8.290       nan     0.000     0.406
 648    Q    N     0.056   119.861   119.800     0.009     0.000     2.020
 648    Q   HA    -0.231     4.090     4.340    -0.032     0.000     0.202
 648    Q    C     1.966   177.970   176.000     0.006     0.000     0.982
 648    Q   CA     2.184    57.991    55.803     0.007     0.000     0.838
 648    Q   CB    -1.281    27.462    28.738     0.008     0.000     0.899
 648    Q   HN     0.611       nan     8.270       nan     0.000     0.423
 649    Q    N    -0.360   119.444   119.800     0.006     0.000     2.368
 649    Q   HA     0.087     4.408     4.340    -0.032     0.000     0.210
 649    Q    C     1.858   177.861   176.000     0.005     0.000     0.982
 649    Q   CA     1.668    57.474    55.803     0.005     0.000     0.884
 649    Q   CB    -0.431    28.310    28.738     0.005     0.000     0.933
 649    Q   HN     0.719       nan     8.270       nan     0.000     0.460
 650    A    N    -1.141   121.682   122.820     0.006     0.000     2.178
 650    A   HA     0.130     4.431     4.320    -0.032     0.000     0.211
 650    A    C     1.993   179.580   177.584     0.005     0.000     1.157
 650    A   CA     1.005    53.045    52.037     0.006     0.000     0.780
 650    A   CB    -0.497    18.507    19.000     0.007     0.000     0.828
 650    A   HN     0.498       nan     8.150       nan     0.000     0.476
 651    Q    N    -2.220   117.583   119.800     0.005     0.000     2.250
 651    Q   HA     0.037     4.358     4.340    -0.032     0.000     0.200
 651    Q    C     2.216   178.218   176.000     0.004     0.000     0.941
 651    Q   CA     1.344    57.150    55.803     0.004     0.000     0.872
 651    Q   CB    -1.483    27.258    28.738     0.005     0.000     0.965
 651    Q   HN     1.250       nan     8.270       nan     0.000     0.480
 652    Y    N     0.885   121.187   120.300     0.004     0.000     2.439
 652    Y   HA    -0.037     4.493     4.550    -0.032     0.000     0.292
 652    Y    C     1.802   177.704   175.900     0.003     0.000     1.130
 652    Y   CA     1.453    59.555    58.100     0.003     0.000     1.254
 652    Y   CB    -0.011    38.450    38.460     0.003     0.000     1.000
 652    Y   HN     0.524       nan     8.280       nan     0.000     0.554
 653    D    N    -1.489   118.913   120.400     0.003     0.000     2.324
 653    D   HA     0.425     5.046     4.640    -0.032     0.000     0.212
 653    D    C     1.233   177.534   176.300     0.003     0.000     0.984
 653    D   CA     1.545    55.546    54.000     0.003     0.000     0.885
 653    D   CB     0.505    41.307    40.800     0.003     0.000     0.996
 653    D   HN     0.730       nan     8.370       nan     0.000     0.505
 654    Q    N     0.000   119.802   119.800     0.003     0.000     2.315
 654    Q   HA     0.000     4.321     4.340    -0.032     0.000     0.214
 654    Q   CA     0.000    55.805    55.803     0.003     0.000     1.022
 654    Q   CB     0.000    28.740    28.738     0.003     0.000     1.108
 654    Q   HN     0.000       nan     8.270       nan     0.000     0.481