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 1x1k_1_B

DATA FIRST_RESID 1

DATA SEQUENCE PPGPPGPPGP PGPXGPPGPP GPPGPPG


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    P   HA     0.000     4.420     4.420    -0.000     0.000     0.216
   1    P    C     0.000   177.300   177.300    -0.000     0.000     1.155
   1    P   CA     0.000    63.100    63.100    -0.000     0.000     0.800
   1    P   CB     0.000    31.700    31.700    -0.000     0.000     0.726
   2    P   HA     0.496     4.916     4.420    -0.000     0.000     0.272
   2    P    C     0.372   177.672   177.300    -0.000     0.000     1.240
   2    P   CA    -0.006    63.094    63.100    -0.000     0.000     0.791
   2    P   CB     0.103    31.803    31.700    -0.000     0.000     0.978
   3    G    N     0.835   109.635   108.800    -0.000     0.000     2.616
   3    G  HA2     0.461     4.421     3.960    -0.000     0.000     0.268
   3    G  HA3     0.461     4.421     3.960    -0.000     0.000     0.268
   3    G    C    -2.080   172.820   174.900    -0.000     0.000     1.213
   3    G   CA    -0.814    44.286    45.100    -0.000     0.000     0.926
   3    G   HN     0.532     8.822     8.290    -0.000     0.000     0.523
   4    P   HA     0.345     4.765     4.420    -0.000     0.000     0.275
   4    P    C    -2.485   174.815   177.300    -0.000     0.000     1.266
   4    P   CA    -0.973    62.127    63.100    -0.000     0.000     0.793
   4    P   CB    -0.326    31.374    31.700    -0.000     0.000     1.074
   5    P   HA     0.203     4.623     4.420    -0.000     0.000     0.269
   5    P    C     0.546   177.846   177.300    -0.000     0.000     1.215
   5    P   CA     0.000    63.100    63.100    -0.000     0.000     0.780
   5    P   CB    -0.045    31.655    31.700    -0.000     0.000     0.898
   6    G    N     2.236   111.036   108.800    -0.000     0.000     2.683
   6    G  HA2     0.325     4.285     3.960    -0.000     0.000     0.260
   6    G  HA3     0.325     4.285     3.960    -0.000     0.000     0.260
   6    G    C    -2.065   172.835   174.900    -0.000     0.000     1.238
   6    G   CA    -0.712    44.388    45.100    -0.000     0.000     0.934
   6    G   HN     0.458     8.748     8.290    -0.000     0.000     0.534
   7    P   HA     0.326     4.746     4.420    -0.000     0.000     0.276
   7    P    C    -2.489   174.811   177.300    -0.000     0.000     1.252
   7    P   CA    -0.984    62.115    63.100    -0.000     0.000     0.802
   7    P   CB    -0.046    31.654    31.700    -0.000     0.000     1.035
   8    P   HA     0.195     4.615     4.420    -0.000     0.000     0.269
   8    P    C     0.569   177.869   177.300    -0.000     0.000     1.215
   8    P   CA     0.038    63.138    63.100    -0.000     0.000     0.780
   8    P   CB     0.027    31.727    31.700    -0.000     0.000     0.898
   9    G    N     2.209   111.009   108.800    -0.000     0.000     2.684
   9    G  HA2     0.334     4.294     3.960    -0.000     0.000     0.255
   9    G  HA3     0.334     4.294     3.960    -0.000     0.000     0.255
   9    G    C    -2.079   172.821   174.900    -0.000     0.000     1.219
   9    G   CA    -0.714    44.386    45.100    -0.000     0.000     0.901
   9    G   HN     0.433     8.723     8.290    -0.000     0.000     0.548
  10    P   HA     0.309     4.729     4.420    -0.000     0.000     0.274
  10    P    C    -2.361   174.939   177.300    -0.000     0.000     1.246
  10    P   CA    -0.975    62.125    63.100    -0.000     0.000     0.795
  10    P   CB    -0.290    31.410    31.700    -0.000     0.000     1.006
  11    P   HA     0.182     4.602     4.420    -0.000     0.000     0.269
  11    P    C     0.571   177.871   177.300    -0.000     0.000     1.217
  11    P   CA     0.024    63.124    63.100    -0.000     0.000     0.783
  11    P   CB    -0.002    31.698    31.700    -0.000     0.000     0.898
  12    G    N     1.507   110.307   108.800    -0.000     0.000     2.621
  12    G  HA2     0.428     4.388     3.960    -0.000     0.000     0.271
  12    G  HA3     0.428     4.388     3.960    -0.000     0.000     0.271
  12    G    C    -1.809   173.091   174.900    -0.000     0.000     1.236
  12    G   CA    -0.711    44.389    45.100    -0.000     0.000     0.958
  12    G   HN     0.502     8.792     8.290    -0.000     0.000     0.512
  16    P   HA     0.601     5.021     4.420    -0.000     0.000     0.276
  16    P    C    -2.498   174.802   177.300    -0.000     0.000     1.261
  16    P   CA    -0.855    62.245    63.100    -0.000     0.000     0.800
  16    P   CB    -0.261    31.439    31.700    -0.000     0.000     1.066
  17    P   HA     0.204     4.624     4.420    -0.000     0.000     0.268
  17    P    C     0.511   177.811   177.300    -0.000     0.000     1.208
  17    P   CA    -0.039    63.061    63.100    -0.000     0.000     0.777
  17    P   CB     0.015    31.715    31.700    -0.000     0.000     0.875
  18    G    N     2.077   110.877   108.800    -0.000     0.000     2.683
  18    G  HA2     0.357     4.317     3.960    -0.000     0.000     0.260
  18    G  HA3     0.357     4.317     3.960    -0.000     0.000     0.260
  18    G    C    -2.046   172.854   174.900    -0.000     0.000     1.238
  18    G   CA    -0.751    44.349    45.100    -0.000     0.000     0.934
  18    G   HN     0.475     8.765     8.290    -0.000     0.000     0.534
  19    P   HA     0.311     4.731     4.420    -0.000     0.000     0.274
  19    P    C    -2.409   174.891   177.300    -0.000     0.000     1.256
  19    P   CA    -0.930    62.170    63.100    -0.000     0.000     0.795
  19    P   CB    -0.223    31.477    31.700    -0.000     0.000     1.038
  20    P   HA     0.174     4.594     4.420    -0.000     0.000     0.268
  20    P    C     0.569   177.869   177.300    -0.000     0.000     1.208
  20    P   CA     0.065    63.165    63.100    -0.000     0.000     0.777
  20    P   CB    -0.031    31.669    31.700    -0.000     0.000     0.875
  21    G    N     2.236   111.036   108.800    -0.000     0.000     2.653
  21    G  HA2     0.381     4.341     3.960    -0.000     0.000     0.265
  21    G  HA3     0.381     4.341     3.960    -0.000     0.000     0.265
  21    G    C    -2.067   172.833   174.900    -0.000     0.000     1.237
  21    G   CA    -0.771    44.329    45.100    -0.000     0.000     0.946
  21    G   HN     0.479     8.769     8.290    -0.000     0.000     0.522
  22    P   HA     0.303     4.723     4.420    -0.000     0.000     0.274
  22    P    C    -2.438   174.862   177.300    -0.000     0.000     1.246
  22    P   CA    -0.935    62.165    63.100    -0.000     0.000     0.795
  22    P   CB    -0.262    31.438    31.700    -0.000     0.000     1.006
  23    P   HA     0.164     4.584     4.420    -0.000     0.000     0.268
  23    P    C     0.582   177.882   177.300    -0.000     0.000     1.208
  23    P   CA     0.140    63.239    63.100    -0.000     0.000     0.777
  23    P   CB    -0.008    31.692    31.700    -0.000     0.000     0.875
  24    G    N     2.131   110.931   108.800    -0.000     0.000     2.653
  24    G  HA2     0.396     4.356     3.960    -0.000     0.000     0.265
  24    G  HA3     0.396     4.356     3.960    -0.000     0.000     0.265
  24    G    C    -2.230   172.670   174.900    -0.000     0.000     1.237
  24    G   CA    -0.775    44.325    45.100    -0.000     0.000     0.946
  24    G   HN     0.395     8.685     8.290    -0.000     0.000     0.522
  25    P   HA     0.307     4.727     4.420    -0.000     0.000     0.272
  25    P    C    -2.300   175.000   177.300    -0.000     0.000     1.230
  25    P   CA    -1.021    62.079    63.100    -0.000     0.000     0.788
  25    P   CB    -0.309    31.391    31.700    -0.000     0.000     0.949
  26    P   HA     0.190     4.610     4.420    -0.000     0.000     0.269
  26    P    C    -0.111   177.189   177.300    -0.000     0.000     1.209
  26    P   CA     0.051    63.151    63.100    -0.000     0.000     0.776
  26    P   CB     0.364    32.064    31.700    -0.000     0.000     0.876
  27    G    N     0.000   108.800   108.800    -0.000     0.000     5.446
  27    G  HA2     0.000     3.960     3.960    -0.000     0.000     0.244
  27    G  HA3     0.000     3.960     3.960    -0.000     0.000     0.244
  27    G   CA     0.000    45.100    45.100    -0.000     0.000     0.502
  27    G   HN     0.000     8.290     8.290    -0.000     0.000     0.925