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 1u6h_1_B DATA FIRST_RESID 853 DATA SEQUENCE SRKLLSAAKI LADATAKMVE AAKG 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 853 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 853 S C 0.000 174.600 174.600 -0.000 0.000 1.055 853 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 853 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 854 R N 0.340 120.840 120.500 -0.000 0.000 2.302 854 R HA 0.405 4.745 4.340 -0.000 0.000 0.187 854 R C 1.923 178.223 176.300 -0.000 0.000 0.904 854 R CA 0.793 56.893 56.100 -0.000 0.000 1.105 854 R CB -0.147 30.153 30.300 -0.000 0.000 1.239 854 R HN 0.412 8.682 8.270 -0.000 0.000 0.620 855 K N 0.471 120.871 120.400 -0.000 0.000 2.103 855 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 855 K C 1.862 178.462 176.600 -0.000 0.000 1.048 855 K CA 1.516 57.803 56.287 -0.000 0.000 0.930 855 K CB -0.105 32.395 32.500 -0.000 0.000 0.716 855 K HN 0.107 8.357 8.250 -0.000 0.000 0.444 856 L N 0.801 122.024 121.223 -0.000 0.000 2.017 856 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 856 L C 1.896 178.766 176.870 -0.000 0.000 1.073 856 L CA 1.397 56.237 54.840 -0.000 0.000 0.745 856 L CB -0.419 41.640 42.059 -0.000 0.000 0.894 856 L HN 0.122 8.352 8.230 -0.000 0.000 0.432 857 L N -0.605 120.618 121.223 -0.000 0.000 2.131 857 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 857 L C 2.712 179.582 176.870 -0.000 0.000 1.092 857 L CA 1.930 56.770 54.840 -0.000 0.000 0.759 857 L CB -1.270 40.789 42.059 -0.000 0.000 0.903 857 L HN 0.520 8.750 8.230 -0.000 0.000 0.435 858 S N -1.330 114.370 115.700 -0.000 0.000 2.395 858 S HA -0.016 4.454 4.470 -0.000 0.000 0.225 858 S C 2.156 176.756 174.600 -0.000 0.000 1.027 858 S CA 0.582 58.782 58.200 -0.000 0.000 0.965 858 S CB -0.576 62.624 63.200 -0.000 0.000 0.812 858 S HN 0.329 8.639 8.310 -0.000 0.000 0.482 859 A N 2.318 125.138 122.820 -0.000 0.000 1.902 859 A HA 0.220 4.540 4.320 -0.000 0.000 0.217 859 A C 2.485 180.069 177.584 -0.000 0.000 1.181 859 A CA 1.738 53.775 52.037 -0.000 0.000 0.623 859 A CB -1.402 17.598 19.000 -0.000 0.000 0.818 859 A HN 0.733 8.883 8.150 -0.000 0.000 0.443 860 A N -0.562 122.258 122.820 -0.000 0.000 1.933 860 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 860 A C 2.157 179.741 177.584 -0.000 0.000 1.175 860 A CA 1.895 53.932 52.037 -0.000 0.000 0.628 860 A CB -0.381 18.619 19.000 -0.000 0.000 0.814 860 A HN 0.514 8.664 8.150 -0.000 0.000 0.444 861 K N -0.492 119.908 120.400 -0.000 0.000 1.991 861 K HA -0.088 4.232 4.320 -0.000 0.000 0.207 861 K C 1.825 178.425 176.600 -0.000 0.000 1.045 861 K CA 1.293 57.580 56.287 -0.000 0.000 0.937 861 K CB -0.304 32.196 32.500 -0.000 0.000 0.720 861 K HN 0.293 8.543 8.250 -0.000 0.000 0.438 862 I N 2.201 122.771 120.570 -0.000 0.000 2.185 862 I HA -0.303 3.867 4.170 -0.000 0.000 0.246 862 I C 2.422 178.539 176.117 -0.000 0.000 1.088 862 I CA 1.053 62.353 61.300 -0.000 0.000 1.347 862 I CB -1.217 36.783 38.000 -0.000 0.000 1.041 862 I HN 0.284 8.494 8.210 -0.000 0.000 0.415 863 L N 1.067 122.290 121.223 -0.000 0.000 2.056 863 L HA -0.054 4.286 4.340 -0.000 0.000 0.207 863 L C 2.492 179.362 176.870 -0.000 0.000 1.078 863 L CA 2.223 57.063 54.840 -0.000 0.000 0.749 863 L CB -0.967 41.092 42.059 -0.000 0.000 0.901 863 L HN 0.166 8.396 8.230 -0.000 0.000 0.433 864 A N -0.716 122.104 122.820 -0.000 0.000 1.933 864 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 864 A C 1.962 179.546 177.584 -0.000 0.000 1.175 864 A CA 1.739 53.776 52.037 -0.000 0.000 0.628 864 A CB -0.859 18.141 19.000 -0.000 0.000 0.814 864 A HN 0.540 8.690 8.150 -0.000 0.000 0.444 865 D N 0.303 120.703 120.400 -0.000 0.000 2.103 865 D HA -0.130 4.510 4.640 -0.000 0.000 0.190 865 D C 2.292 178.592 176.300 -0.000 0.000 0.997 865 D CA 1.869 55.869 54.000 -0.000 0.000 0.833 865 D CB -0.600 40.200 40.800 -0.000 0.000 0.961 865 D HN 0.406 8.776 8.370 -0.000 0.000 0.447 866 A N 0.241 123.061 122.820 -0.000 0.000 1.908 866 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 866 A C 2.383 179.967 177.584 -0.000 0.000 1.181 866 A CA 2.423 54.460 52.037 -0.000 0.000 0.627 866 A CB -1.007 17.993 19.000 -0.000 0.000 0.818 866 A HN 0.266 8.416 8.150 -0.000 0.000 0.445 867 T N 0.297 114.851 114.554 -0.000 0.000 2.746 867 T HA -0.028 4.322 4.350 -0.000 0.000 0.267 867 T C 2.195 176.895 174.700 -0.000 0.000 1.039 867 T CA 1.619 63.719 62.100 -0.000 0.000 1.142 867 T CB -0.437 68.431 68.868 -0.000 0.000 0.866 867 T HN 0.608 8.848 8.240 -0.000 0.000 0.444 868 A N 1.802 124.622 122.820 -0.000 0.000 1.898 868 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 868 A C 2.278 179.862 177.584 -0.000 0.000 1.181 868 A CA 1.280 53.317 52.037 -0.000 0.000 0.620 868 A CB -0.361 18.639 19.000 -0.000 0.000 0.819 868 A HN 0.410 8.560 8.150 -0.000 0.000 0.442 869 K N -0.810 119.590 120.400 -0.000 0.000 2.097 869 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 869 K C 2.143 178.743 176.600 -0.000 0.000 1.049 869 K CA 1.471 57.758 56.287 -0.000 0.000 0.933 869 K CB -0.321 32.179 32.500 -0.000 0.000 0.717 869 K HN 0.645 8.895 8.250 -0.000 0.000 0.442 870 M N 1.160 120.760 119.600 -0.000 0.000 2.159 870 M HA -0.131 4.349 4.480 -0.000 0.000 0.263 870 M C 2.081 178.381 176.300 -0.000 0.000 1.063 870 M CA 1.586 56.886 55.300 -0.000 0.000 1.110 870 M CB -0.046 32.554 32.600 -0.000 0.000 1.374 870 M HN 0.063 8.353 8.290 -0.000 0.000 0.411 871 V N -0.035 119.879 119.914 -0.000 0.000 2.951 871 V HA -0.089 4.031 4.120 -0.000 0.000 0.255 871 V C 1.975 178.069 176.094 -0.000 0.000 1.088 871 V CA 1.277 63.577 62.300 -0.000 0.000 1.109 871 V CB -0.477 31.346 31.823 -0.000 0.000 0.724 871 V HN 0.439 8.629 8.190 -0.000 0.000 0.471 872 E N 1.286 121.486 120.200 -0.000 0.000 2.012 872 E HA -0.206 4.144 4.350 -0.000 0.000 0.197 872 E C 2.389 178.989 176.600 -0.000 0.000 1.007 872 E CA 1.871 58.271 56.400 -0.000 0.000 0.816 872 E CB -0.793 28.907 29.700 -0.000 0.000 0.762 872 E HN 0.679 9.039 8.360 -0.000 0.000 0.451 873 A N 1.470 124.290 122.820 -0.000 0.000 1.940 873 A HA -0.238 4.082 4.320 -0.000 0.000 0.221 873 A C 2.256 179.840 177.584 -0.000 0.000 1.190 873 A CA 2.478 54.515 52.037 -0.000 0.000 0.647 873 A CB -0.735 18.265 19.000 -0.000 0.000 0.821 873 A HN 0.294 8.444 8.150 -0.000 0.000 0.457 874 A N -2.617 120.203 122.820 -0.000 0.000 2.263 874 A HA 0.259 4.579 4.320 -0.000 0.000 0.205 874 A C 1.220 178.804 177.584 -0.000 0.000 1.226 874 A CA 1.689 53.726 52.037 -0.000 0.000 0.810 874 A CB -0.367 18.633 19.000 -0.000 0.000 0.784 874 A HN 0.490 8.640 8.150 -0.000 0.000 0.486 875 K N -2.727 117.673 120.400 -0.000 0.000 7.391 875 K HA -0.159 4.161 4.320 -0.000 0.000 0.269 875 K C 1.049 177.649 176.600 -0.000 0.000 1.207 875 K CA 1.800 58.087 56.287 -0.000 0.000 1.026 875 K CB -2.193 30.307 32.500 -0.000 0.000 0.623 875 K HN 1.176 9.426 8.250 -0.000 0.000 0.718 876 G N 0.000 108.800 108.800 -0.000 0.000 5.446 876 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 876 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 876 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 876 G HN 0.000 8.290 8.290 -0.000 0.000 0.925