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_C

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     0.380     4.800     4.420    -0.000     0.000     0.269
   2    P    C     0.586   177.886   177.300    -0.000     0.000     1.211
   2    P   CA     0.233    63.333    63.100    -0.000     0.000     0.781
   2    P   CB     0.339    32.039    31.700    -0.000     0.000     0.877
   3    G    N     1.356   110.156   108.800    -0.000     0.000     2.621
   3    G  HA2     0.449     4.409     3.960    -0.000     0.000     0.271
   3    G  HA3     0.449     4.409     3.960    -0.000     0.000     0.271
   3    G    C    -2.067   172.833   174.900    -0.000     0.000     1.236
   3    G   CA    -0.815    44.285    45.100    -0.000     0.000     0.958
   3    G   HN     0.563     8.853     8.290    -0.000     0.000     0.512
   4    P   HA     0.359     4.779     4.420    -0.000     0.000     0.276
   4    P    C    -2.500   174.800   177.300    -0.000     0.000     1.261
   4    P   CA    -0.995    62.105    63.100    -0.000     0.000     0.800
   4    P   CB    -0.171    31.529    31.700    -0.000     0.000     1.066
   5    P   HA     0.192     4.612     4.420    -0.000     0.000     0.267
   5    P    C     0.582   177.882   177.300    -0.000     0.000     1.200
   5    P   CA     0.062    63.162    63.100    -0.000     0.000     0.772
   5    P   CB     0.000    31.700    31.700    -0.000     0.000     0.855
   6    G    N     2.396   111.196   108.800    -0.000     0.000     2.683
   6    G  HA2     0.354     4.314     3.960    -0.000     0.000     0.260
   6    G  HA3     0.354     4.314     3.960    -0.000     0.000     0.260
   6    G    C    -2.086   172.814   174.900    -0.000     0.000     1.238
   6    G   CA    -0.714    44.386    45.100    -0.000     0.000     0.934
   6    G   HN     0.429     8.719     8.290    -0.000     0.000     0.534
   7    P   HA     0.337     4.757     4.420    -0.000     0.000     0.276
   7    P    C    -2.390   174.910   177.300    -0.000     0.000     1.261
   7    P   CA    -1.048    62.051    63.100    -0.000     0.000     0.800
   7    P   CB    -0.367    31.333    31.700    -0.000     0.000     1.066
   8    P   HA     0.185     4.605     4.420    -0.000     0.000     0.269
   8    P    C     0.524   177.824   177.300    -0.000     0.000     1.215
   8    P   CA     0.063    63.163    63.100    -0.000     0.000     0.780
   8    P   CB    -0.003    31.697    31.700    -0.000     0.000     0.898
   9    G    N     2.162   110.962   108.800    -0.000     0.000     2.653
   9    G  HA2     0.388     4.348     3.960    -0.000     0.000     0.265
   9    G  HA3     0.388     4.348     3.960    -0.000     0.000     0.265
   9    G    C    -2.094   172.806   174.900    -0.000     0.000     1.237
   9    G   CA    -0.779    44.321    45.100    -0.000     0.000     0.946
   9    G   HN     0.465     8.755     8.290    -0.000     0.000     0.522
  10    P   HA     0.297     4.717     4.420    -0.000     0.000     0.272
  10    P    C    -2.404   174.896   177.300    -0.000     0.000     1.240
  10    P   CA    -0.921    62.179    63.100    -0.000     0.000     0.791
  10    P   CB    -0.287    31.413    31.700    -0.000     0.000     0.978
  11    P   HA     0.190     4.610     4.420    -0.000     0.000     0.269
  11    P    C     0.558   177.858   177.300    -0.000     0.000     1.217
  11    P   CA     0.023    63.123    63.100    -0.000     0.000     0.783
  11    P   CB     0.035    31.735    31.700    -0.000     0.000     0.898
  12    G    N     1.537   110.337   108.800    -0.000     0.000     2.653
  12    G  HA2     0.413     4.373     3.960    -0.000     0.000     0.265
  12    G  HA3     0.413     4.373     3.960    -0.000     0.000     0.265
  12    G    C    -1.884   173.016   174.900    -0.000     0.000     1.237
  12    G   CA    -0.682    44.418    45.100    -0.000     0.000     0.946
  12    G   HN     0.474     8.764     8.290    -0.000     0.000     0.522
  16    P   HA     0.542     4.962     4.420    -0.000     0.000     0.274
  16    P    C    -2.442   174.858   177.300    -0.000     0.000     1.256
  16    P   CA    -0.748    62.352    63.100    -0.000     0.000     0.795
  16    P   CB    -0.374    31.326    31.700    -0.000     0.000     1.038
  17    P   HA     0.211     4.631     4.420    -0.000     0.000     0.269
  17    P    C     0.480   177.780   177.300    -0.000     0.000     1.215
  17    P   CA    -0.079    63.021    63.100    -0.000     0.000     0.780
  17    P   CB     0.025    31.724    31.700    -0.000     0.000     0.898
  18    G    N     2.083   110.883   108.800    -0.000     0.000     2.684
  18    G  HA2     0.352     4.312     3.960    -0.000     0.000     0.255
  18    G  HA3     0.352     4.312     3.960    -0.000     0.000     0.255
  18    G    C    -2.042   172.858   174.900    -0.000     0.000     1.219
  18    G   CA    -0.720    44.380    45.100    -0.000     0.000     0.901
  18    G   HN     0.472     8.762     8.290    -0.000     0.000     0.548
  19    P   HA     0.315     4.735     4.420    -0.000     0.000     0.274
  19    P    C    -2.401   174.899   177.300    -0.000     0.000     1.246
  19    P   CA    -0.997    62.103    63.100    -0.000     0.000     0.795
  19    P   CB    -0.274    31.426    31.700    -0.000     0.000     1.006
  20    P   HA     0.165     4.585     4.420    -0.000     0.000     0.268
  20    P    C     0.618   177.918   177.300    -0.000     0.000     1.208
  20    P   CA     0.072    63.172    63.100    -0.000     0.000     0.777
  20    P   CB    -0.021    31.679    31.700    -0.000     0.000     0.875
  21    G    N     1.981   110.781   108.800    -0.000     0.000     2.683
  21    G  HA2     0.339     4.299     3.960    -0.000     0.000     0.260
  21    G  HA3     0.339     4.299     3.960    -0.000     0.000     0.260
  21    G    C    -2.042   172.858   174.900    -0.000     0.000     1.238
  21    G   CA    -0.729    44.371    45.100    -0.000     0.000     0.934
  21    G   HN     0.474     8.764     8.290    -0.000     0.000     0.534
  22    P   HA     0.306     4.726     4.420    -0.000     0.000     0.274
  22    P    C    -2.442   174.858   177.300    -0.000     0.000     1.246
  22    P   CA    -0.918    62.182    63.100    -0.000     0.000     0.795
  22    P   CB    -0.078    31.622    31.700    -0.000     0.000     1.006
  23    P   HA     0.191     4.611     4.420    -0.000     0.000     0.269
  23    P    C     0.586   177.886   177.300    -0.000     0.000     1.215
  23    P   CA     0.011    63.111    63.100    -0.000     0.000     0.780
  23    P   CB     0.011    31.711    31.700    -0.000     0.000     0.898
  24    G    N     2.154   110.954   108.800    -0.000     0.000     2.684
  24    G  HA2     0.384     4.344     3.960    -0.000     0.000     0.255
  24    G  HA3     0.384     4.344     3.960    -0.000     0.000     0.255
  24    G    C    -2.060   172.840   174.900    -0.000     0.000     1.219
  24    G   CA    -0.697    44.403    45.100    -0.000     0.000     0.901
  24    G   HN     0.468     8.758     8.290    -0.000     0.000     0.548
  25    P   HA     0.393     4.813     4.420    -0.000     0.000     0.278
  25    P    C    -2.480   174.820   177.300    -0.000     0.000     1.266
  25    P   CA    -1.115    61.985    63.100    -0.000     0.000     0.807
  25    P   CB    -0.120    31.580    31.700    -0.000     0.000     1.094
  26    P   HA     0.206     4.626     4.420    -0.000     0.000     0.269
  26    P    C     0.060   177.360   177.300    -0.000     0.000     1.215
  26    P   CA    -0.037    63.063    63.100    -0.000     0.000     0.780
  26    P   CB     0.053    31.753    31.700    -0.000     0.000     0.898
  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