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 1vda_5_A DATA FIRST_RESID 1 DATA SEQUENCE ETPAQRQARL LRMSAYAAKR QAS 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 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 1 E C 0.000 176.600 176.600 -0.000 0.000 1.382 1 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 1 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 2 T N -0.401 114.154 114.554 0.001 0.000 2.828 2 T HA 0.224 4.575 4.350 0.001 0.000 0.290 2 T C -0.407 174.295 174.700 0.003 0.000 1.019 2 T CA -1.898 60.203 62.100 0.002 0.000 1.031 2 T CB 0.657 69.526 68.868 0.001 0.000 1.001 2 T HN -0.527 7.714 8.240 0.000 0.000 0.531 3 P HA -0.235 4.188 4.420 0.005 0.000 0.218 3 P C 0.320 177.623 177.300 0.005 0.000 1.146 3 P CA 2.228 65.331 63.100 0.004 0.000 0.813 3 P CB -0.189 31.513 31.700 0.004 0.000 0.778 4 A N -2.499 120.323 122.820 0.004 0.000 1.855 4 A HA -0.265 4.057 4.320 0.004 0.000 0.215 4 A C 1.923 179.510 177.584 0.005 0.000 1.191 4 A CA 2.761 54.800 52.037 0.004 0.000 0.613 4 A CB -0.595 18.407 19.000 0.003 0.000 0.829 4 A HN -0.587 7.532 8.150 0.003 0.033 0.442 5 Q N -2.394 117.408 119.800 0.004 0.000 2.224 5 Q HA -0.357 3.986 4.340 0.005 0.000 0.203 5 Q C 2.513 178.517 176.000 0.007 0.000 0.970 5 Q CA 2.780 58.586 55.803 0.005 0.000 0.865 5 Q CB -0.237 28.503 28.738 0.003 0.000 0.922 5 Q HN -0.707 7.565 8.270 0.003 0.000 0.445 6 R N -0.286 120.219 120.500 0.007 0.000 2.091 6 R HA -0.311 4.036 4.340 0.012 0.000 0.238 6 R C 2.594 178.901 176.300 0.012 0.000 1.136 6 R CA 2.798 58.905 56.100 0.011 0.000 0.959 6 R CB -0.407 29.900 30.300 0.010 0.000 0.856 6 R HN -0.122 8.042 8.270 0.006 0.109 0.437 7 Q N -2.343 117.463 119.800 0.010 0.000 2.311 7 Q HA -0.161 4.186 4.340 0.011 0.000 0.203 7 Q C 2.105 178.111 176.000 0.010 0.000 0.954 7 Q CA 2.282 58.091 55.803 0.010 0.000 0.885 7 Q CB -0.089 28.653 28.738 0.008 0.000 0.963 7 Q HN -0.640 7.635 8.270 0.008 0.000 0.471 8 A N -0.227 122.598 122.820 0.009 0.000 1.841 8 A HA -0.241 4.083 4.320 0.007 0.000 0.214 8 A C 2.244 179.834 177.584 0.010 0.000 1.195 8 A CA 2.832 54.873 52.037 0.008 0.000 0.611 8 A CB -0.661 18.343 19.000 0.007 0.000 0.835 8 A HN -0.483 7.527 8.150 0.008 0.145 0.443 9 R N -1.966 118.541 120.500 0.012 0.000 2.105 9 R HA -0.299 4.049 4.340 0.015 0.000 0.239 9 R C 2.305 178.617 176.300 0.020 0.000 1.135 9 R CA 2.735 58.845 56.100 0.016 0.000 0.967 9 R CB -0.684 29.627 30.300 0.018 0.000 0.861 9 R HN -0.375 7.902 8.270 0.011 0.000 0.442 10 L N -1.685 119.550 121.223 0.020 0.000 2.261 10 L HA -0.210 4.146 4.340 0.027 0.000 0.216 10 L C 1.553 178.432 176.870 0.015 0.000 1.114 10 L CA 2.198 57.050 54.840 0.021 0.000 0.777 10 L CB -0.190 41.880 42.059 0.018 0.000 0.910 10 L HN -0.621 7.608 8.230 0.018 0.012 0.440 11 L N -2.096 119.135 121.223 0.012 0.000 2.728 11 L HA 0.014 4.359 4.340 0.008 0.000 0.235 11 L C -0.220 176.656 176.870 0.010 0.000 1.197 11 L CA -0.063 54.783 54.840 0.009 0.000 0.992 11 L CB -1.009 41.055 42.059 0.007 0.000 1.263 11 L HN -0.508 7.557 8.230 0.013 0.173 0.484 12 R N -2.509 117.998 120.500 0.013 0.000 2.486 12 R HA 0.019 4.366 4.340 0.011 0.000 0.200 12 R C -2.020 174.290 176.300 0.018 0.000 0.729 12 R CA -0.281 55.827 56.100 0.013 0.000 0.920 12 R CB 0.975 31.281 30.300 0.011 0.000 1.234 12 R HN -0.049 8.051 8.270 0.016 0.180 0.628 13 M N 0.945 120.558 119.600 0.023 0.000 2.105 13 M HA -0.004 4.498 4.480 0.035 0.000 0.350 13 M C -0.076 176.245 176.300 0.034 0.000 1.308 13 M CA -0.066 55.255 55.300 0.035 0.000 1.108 13 M CB -0.538 32.090 32.600 0.047 0.000 1.622 13 M HN -0.147 8.155 8.290 0.020 0.000 0.468 14 S N 5.122 120.844 115.700 0.036 0.000 2.558 14 S HA 0.216 4.704 4.470 0.029 0.000 0.238 14 S C -0.741 173.886 174.600 0.045 0.000 1.183 14 S CA 0.253 58.473 58.200 0.032 0.000 1.185 14 S CB 0.288 63.501 63.200 0.022 0.000 1.003 14 S HN 0.474 8.806 8.310 0.035 0.000 0.478 15 A N 0.557 123.420 122.820 0.072 0.000 1.704 15 A HA 0.205 4.571 4.320 0.076 0.000 0.211 15 A C -1.165 176.534 177.584 0.193 0.000 1.792 15 A CA 0.707 52.803 52.037 0.098 0.000 1.264 15 A CB 1.020 20.064 19.000 0.074 0.000 1.235 15 A HN 0.040 8.238 8.150 0.081 0.000 0.440 16 Y N -0.262 120.038 120.300 -0.000 0.000 2.730 16 Y HA 0.093 4.643 4.550 -0.000 0.000 0.325 16 Y C -0.731 175.169 175.900 -0.000 0.000 1.132 16 Y CA -0.896 57.204 58.100 -0.000 0.000 1.206 16 Y CB 1.532 39.992 38.460 -0.000 0.000 1.390 16 Y HN -0.374 8.031 8.280 0.208 0.000 0.555 17 A N 0.439 123.034 122.820 -0.375 0.000 2.108 17 A HA -0.172 3.934 4.320 -0.358 0.000 0.270 17 A C -1.624 175.866 177.584 -0.157 0.000 1.390 17 A CA 0.187 52.074 52.037 -0.250 0.000 0.729 17 A CB -1.323 17.632 19.000 -0.074 0.000 1.185 17 A HN 0.183 7.654 8.150 -1.132 0.000 0.318 18 A N 0.795 123.500 122.820 -0.191 0.000 2.420 18 A HA 0.150 4.426 4.320 -0.073 0.000 0.291 18 A C -0.790 176.741 177.584 -0.088 0.000 1.228 18 A CA -0.669 51.304 52.037 -0.107 0.000 0.933 18 A CB 1.062 20.006 19.000 -0.093 0.000 1.428 18 A HN -0.137 7.838 8.150 -0.292 0.000 0.493 19 K N -0.344 120.020 120.400 -0.059 0.000 2.675 19 K HA 0.238 4.526 4.320 -0.053 0.000 0.224 19 K C -0.543 176.035 176.600 -0.037 0.000 1.003 19 K CA -0.328 55.931 56.287 -0.047 0.000 1.034 19 K CB -0.334 32.145 32.500 -0.034 0.000 1.218 19 K HN 0.107 8.327 8.250 -0.050 0.000 0.507 20 R N 3.166 123.642 120.500 -0.040 0.000 2.893 20 R HA -0.126 4.198 4.340 -0.027 0.000 0.279 20 R C -0.267 176.020 176.300 -0.022 0.000 1.076 20 R CA 0.093 56.176 56.100 -0.029 0.000 1.203 20 R CB 0.425 30.707 30.300 -0.030 0.000 1.137 20 R HN 0.158 8.398 8.270 -0.049 0.000 0.541 21 Q N -1.265 118.525 119.800 -0.017 0.000 2.248 21 Q HA 0.205 4.537 4.340 -0.014 0.000 0.263 21 Q C -0.974 175.020 176.000 -0.012 0.000 1.007 21 Q CA -0.731 55.065 55.803 -0.013 0.000 0.877 21 Q CB 1.072 29.804 28.738 -0.010 0.000 1.315 21 Q HN 0.157 8.418 8.270 -0.016 0.000 0.454 22 A N 1.612 124.426 122.820 -0.010 0.000 1.853 22 A HA 0.076 4.391 4.320 -0.009 0.000 0.204 22 A C -0.844 176.735 177.584 -0.007 0.000 1.724 22 A CA -0.050 51.982 52.037 -0.009 0.000 1.105 22 A CB 0.208 19.202 19.000 -0.009 0.000 1.101 22 A HN 0.566 8.710 8.150 -0.010 0.000 0.495 23 S N 0.000 115.696 115.700 -0.007 0.000 2.498 23 S HA 0.000 4.467 4.470 -0.005 0.000 0.327 23 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 23 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 23 S HN 0.000 8.306 8.310 -0.007 0.000 0.517