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 3gj5_1_D DATA FIRST_RESID 848 DATA SEQUENCE GSWDCEVCLV QNKADSTKCI ACESAK 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 848 G HA2 0.000 nan 3.960 nan 0.000 0.244 848 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 848 G C 0.000 174.991 174.900 0.152 0.000 0.946 848 G CA 0.000 45.152 45.100 0.087 0.000 0.502 849 S N 2.039 117.814 115.700 0.125 0.000 2.589 849 S HA 0.765 5.235 4.470 -0.000 0.000 0.265 849 S C 0.104 174.835 174.600 0.219 0.000 1.342 849 S CA -0.317 57.962 58.200 0.133 0.000 1.005 849 S CB 0.872 64.073 63.200 0.003 0.000 0.909 849 S HN 1.403 nan 8.310 nan 0.000 0.555 850 W N -0.139 121.161 121.300 -0.000 0.000 3.032 850 W HA 0.535 5.195 4.660 -0.000 0.000 0.335 850 W C -1.832 174.687 176.519 -0.000 0.000 1.154 850 W CA -1.047 56.298 57.345 -0.000 0.000 1.204 850 W CB 0.450 29.910 29.460 -0.000 0.000 1.416 850 W HN 0.401 nan 8.180 nan 0.000 0.521 851 D N 1.827 122.302 120.400 0.126 0.000 2.225 851 D HA 0.172 4.811 4.640 -0.000 0.000 0.248 851 D C 0.049 176.430 176.300 0.135 0.000 1.096 851 D CA -0.088 53.912 54.000 -0.000 0.000 0.863 851 D CB 2.126 42.938 40.800 0.021 0.000 1.156 851 D HN 0.455 nan 8.370 nan 0.000 0.450 852 C N 2.522 121.824 119.300 0.004 0.000 2.648 852 C HA 0.032 4.492 4.460 -0.000 0.000 0.415 852 C C 1.577 176.640 174.990 0.122 0.000 1.366 852 C CA -0.091 59.018 59.018 0.151 0.000 1.756 852 C CB -0.828 26.936 27.740 0.040 0.000 2.549 852 C HN 0.570 nan 8.230 nan 0.000 0.597 853 E N 2.664 122.955 120.200 0.152 0.000 2.502 853 E HA -0.032 4.318 4.350 -0.000 0.000 0.194 853 E C 1.506 178.146 176.600 0.067 0.000 1.062 853 E CA 0.346 56.801 56.400 0.091 0.000 0.867 853 E CB 0.371 30.121 29.700 0.082 0.000 0.888 853 E HN 0.783 nan 8.360 nan 0.000 0.510 854 V N 0.066 120.025 119.914 0.075 0.000 2.492 854 V HA -0.131 3.989 4.120 -0.000 0.000 0.241 854 V C 2.078 178.192 176.094 0.034 0.000 1.041 854 V CA 1.472 63.803 62.300 0.052 0.000 1.057 854 V CB 0.389 32.246 31.823 0.058 0.000 0.711 854 V HN 0.583 nan 8.190 nan 0.000 0.468 855 C N -1.874 117.443 119.300 0.029 0.000 3.491 855 C HA 0.545 5.005 4.460 -0.000 0.000 0.298 855 C C 1.280 176.267 174.990 -0.005 0.000 1.424 855 C CA -0.266 58.757 59.018 0.009 0.000 1.772 855 C CB -0.240 27.501 27.740 0.003 0.000 2.447 855 C HN 0.490 nan 8.230 nan 0.000 0.670 856 L N -0.837 120.384 121.223 -0.004 0.000 5.044 856 L HA -0.138 4.202 4.340 -0.000 0.000 0.412 856 L C 0.339 177.178 176.870 -0.052 0.000 0.971 856 L CA 0.152 54.982 54.840 -0.017 0.000 1.411 856 L CB -2.198 39.855 42.059 -0.011 0.000 1.884 856 L HN 0.348 nan 8.230 nan 0.000 0.631 857 V N 1.255 121.123 119.914 -0.076 0.000 2.637 857 V HA 0.041 4.161 4.120 -0.000 0.000 0.296 857 V C 0.873 176.845 176.094 -0.204 0.000 1.046 857 V CA 0.437 62.665 62.300 -0.120 0.000 1.066 857 V CB 1.485 33.238 31.823 -0.117 0.000 0.968 857 V HN 0.243 nan 8.190 nan 0.000 0.483 858 Q N 5.099 124.782 119.800 -0.196 0.000 2.296 858 Q HA 0.207 4.547 4.340 -0.000 0.000 0.262 858 Q C -0.463 175.308 176.000 -0.382 0.000 0.981 858 Q CA -0.151 55.495 55.803 -0.263 0.000 0.905 858 Q CB 0.544 29.184 28.738 -0.163 0.000 1.186 858 Q HN 0.767 nan 8.270 nan 0.000 0.399 859 N N 3.183 121.481 118.700 -0.669 0.000 2.335 859 N HA 0.300 5.040 4.740 -0.000 0.000 0.304 859 N C -1.168 174.026 175.510 -0.526 0.000 1.135 859 N CA -0.655 51.940 53.050 -0.757 0.000 0.817 859 N CB 1.556 39.203 38.487 -1.400 0.000 1.294 859 N HN 0.470 nan 8.380 nan 0.000 0.497 860 K N 0.784 121.048 120.400 -0.226 0.000 2.295 860 K HA 0.193 4.513 4.320 -0.000 0.000 0.270 860 K C 0.961 177.645 176.600 0.140 0.000 1.011 860 K CA -0.242 56.022 56.287 -0.038 0.000 0.953 860 K CB 0.700 33.200 32.500 0.001 0.000 0.956 860 K HN 0.613 nan 8.250 nan 0.000 0.477 861 A N 2.275 125.190 122.820 0.159 0.000 2.042 861 A HA -0.268 4.052 4.320 -0.000 0.000 0.222 861 A C 1.777 179.488 177.584 0.211 0.000 1.167 861 A CA 2.374 54.549 52.037 0.231 0.000 0.649 861 A CB -0.491 18.586 19.000 0.128 0.000 0.809 861 A HN 0.958 nan 8.150 nan 0.000 0.457 862 D N 0.023 120.521 120.400 0.163 0.000 2.149 862 D HA -0.045 4.595 4.640 -0.000 0.000 0.206 862 D C 1.298 177.697 176.300 0.164 0.000 0.967 862 D CA 1.014 55.089 54.000 0.124 0.000 0.848 862 D CB -0.224 40.624 40.800 0.080 0.000 0.998 862 D HN 0.431 nan 8.370 nan 0.000 0.474 863 S N -0.943 114.894 115.700 0.228 0.000 2.558 863 S HA -0.032 4.438 4.470 -0.000 0.000 0.291 863 S C 1.166 175.955 174.600 0.314 0.000 1.306 863 S CA 0.308 58.663 58.200 0.258 0.000 1.056 863 S CB 1.146 64.497 63.200 0.252 0.000 0.836 863 S HN 0.293 nan 8.310 nan 0.000 0.504 864 T N 1.507 116.173 114.554 0.187 0.000 2.976 864 T HA 0.120 4.470 4.350 -0.000 0.000 0.257 864 T C 0.504 175.269 174.700 0.108 0.000 1.051 864 T CA 0.607 62.754 62.100 0.079 0.000 1.141 864 T CB -0.411 68.476 68.868 0.033 0.000 0.881 864 T HN 0.891 nan 8.240 nan 0.000 0.461 865 K N -0.320 120.221 120.400 0.234 0.000 2.444 865 K HA 0.573 4.892 4.320 -0.000 0.000 0.252 865 K C -0.862 175.968 176.600 0.382 0.000 0.993 865 K CA -1.004 55.457 56.287 0.289 0.000 0.847 865 K CB 0.958 33.544 32.500 0.142 0.000 1.340 865 K HN -0.024 nan 8.250 nan 0.000 0.446 866 C N 2.398 121.918 119.300 0.367 0.000 2.633 866 C HA 0.060 4.519 4.460 -0.000 0.000 0.415 866 C C 1.954 176.971 174.990 0.045 0.000 1.393 866 C CA -0.467 58.629 59.018 0.130 0.000 1.700 866 C CB -1.297 26.499 27.740 0.094 0.000 2.541 866 C HN 0.914 nan 8.230 nan 0.000 0.603 867 I N 5.904 126.458 120.570 -0.027 0.000 2.454 867 I HA -0.041 4.129 4.170 -0.000 0.000 0.254 867 I C 1.978 178.086 176.117 -0.016 0.000 1.156 867 I CA 2.287 63.575 61.300 -0.019 0.000 1.433 867 I CB -0.290 37.680 38.000 -0.049 0.000 1.082 867 I HN 0.832 nan 8.210 nan 0.000 0.432 868 A N -0.439 122.364 122.820 -0.028 0.000 1.864 868 A HA -0.127 4.193 4.320 -0.000 0.000 0.213 868 A C 2.295 179.879 177.584 0.001 0.000 1.266 868 A CA 1.106 53.132 52.037 -0.019 0.000 0.612 868 A CB -1.188 17.793 19.000 -0.032 0.000 0.940 868 A HN 0.629 nan 8.150 nan 0.000 0.463 869 C N -2.044 117.263 119.300 0.012 0.000 2.906 869 C HA 0.572 5.032 4.460 -0.000 0.000 0.274 869 C C 0.861 175.874 174.990 0.039 0.000 1.257 869 C CA 0.581 59.613 59.018 0.023 0.000 1.695 869 C CB -0.863 26.892 27.740 0.025 0.000 1.958 869 C HN 0.679 nan 8.230 nan 0.000 0.619 870 E N 0.305 120.537 120.200 0.052 0.000 3.927 870 E HA -0.168 4.181 4.350 -0.000 0.000 0.330 870 E C 0.174 176.823 176.600 0.083 0.000 0.751 870 E CA 0.728 57.167 56.400 0.064 0.000 1.254 870 E CB -1.783 27.942 29.700 0.042 0.000 1.643 870 E HN 0.731 nan 8.360 nan 0.000 0.430 871 S N 0.556 116.316 115.700 0.100 0.000 2.562 871 S HA 0.400 4.869 4.470 -0.000 0.000 0.281 871 S C 0.477 175.161 174.600 0.139 0.000 1.333 871 S CA 0.098 58.361 58.200 0.105 0.000 1.052 871 S CB 1.107 64.374 63.200 0.110 0.000 0.884 871 S HN 0.438 nan 8.310 nan 0.000 0.506 872 A N 3.033 125.891 122.820 0.064 0.000 2.406 872 A HA 0.263 4.582 4.320 -0.000 0.000 0.243 872 A C 0.712 178.239 177.584 -0.095 0.000 1.082 872 A CA -0.309 51.725 52.037 -0.003 0.000 0.786 872 A CB 0.131 19.107 19.000 -0.039 0.000 1.029 872 A HN 0.834 nan 8.150 nan 0.000 0.495 873 K N 0.000 120.170 120.400 -0.384 0.000 2.780 873 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 873 K CA 0.000 55.750 56.287 -0.895 0.000 0.838 873 K CB 0.000 31.758 32.500 -1.237 0.000 1.064 873 K HN 0.000 nan 8.250 nan 0.000 0.543