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_B 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 0.000 174.997 174.900 0.161 0.000 0.946 848 G CA 0.000 45.156 45.100 0.094 0.000 0.502 849 S N 0.166 115.938 115.700 0.121 0.000 2.584 849 S HA 0.583 5.053 4.470 0.000 0.000 0.270 849 S C -0.237 174.483 174.600 0.199 0.000 1.346 849 S CA 0.349 58.614 58.200 0.108 0.000 1.018 849 S CB 0.402 63.599 63.200 -0.005 0.000 0.899 849 S HN 1.458 nan 8.310 nan 0.000 0.542 850 W N 0.537 121.837 121.300 -0.000 0.000 3.129 850 W HA 0.472 5.132 4.660 -0.000 0.000 0.333 850 W C -1.876 174.643 176.519 -0.000 0.000 1.141 850 W CA -1.021 56.324 57.345 -0.000 0.000 1.224 850 W CB 0.413 29.873 29.460 -0.000 0.000 1.393 850 W HN 0.402 nan 8.180 nan 0.000 0.499 851 D N 2.329 122.801 120.400 0.121 0.000 2.264 851 D HA 0.136 4.776 4.640 0.000 0.000 0.250 851 D C 0.248 176.634 176.300 0.145 0.000 1.113 851 D CA 0.051 54.054 54.000 0.005 0.000 0.871 851 D CB 1.850 42.666 40.800 0.027 0.000 1.167 851 D HN 0.454 nan 8.370 nan 0.000 0.447 852 C N 3.075 122.377 119.300 0.004 0.000 2.648 852 C HA 0.032 4.492 4.460 0.000 0.000 0.419 852 C C 1.773 176.845 174.990 0.136 0.000 1.352 852 C CA -0.274 58.846 59.018 0.170 0.000 1.816 852 C CB -0.846 26.919 27.740 0.041 0.000 2.598 852 C HN 0.666 nan 8.230 nan 0.000 0.598 853 E N 3.624 123.925 120.200 0.168 0.000 2.489 853 E HA -0.014 4.336 4.350 0.000 0.000 0.193 853 E C 1.055 177.698 176.600 0.072 0.000 1.057 853 E CA 0.492 56.952 56.400 0.099 0.000 0.866 853 E CB 0.105 29.858 29.700 0.089 0.000 0.916 853 E HN 0.629 nan 8.360 nan 0.000 0.500 854 V N 1.011 120.974 119.914 0.081 0.000 2.492 854 V HA -0.119 4.001 4.120 0.000 0.000 0.241 854 V C 2.358 178.475 176.094 0.037 0.000 1.041 854 V CA 1.334 63.667 62.300 0.056 0.000 1.057 854 V CB 0.310 32.170 31.823 0.061 0.000 0.711 854 V HN 0.746 nan 8.190 nan 0.000 0.468 855 C N -1.884 117.436 119.300 0.032 0.000 3.559 855 C HA 0.552 5.012 4.460 0.000 0.000 0.314 855 C C 1.313 176.300 174.990 -0.004 0.000 1.419 855 C CA -0.264 58.760 59.018 0.011 0.000 1.775 855 C CB -0.274 27.469 27.740 0.004 0.000 2.430 855 C HN 0.495 nan 8.230 nan 0.000 0.686 856 L N -0.820 120.402 121.223 -0.002 0.000 4.892 856 L HA -0.139 4.201 4.340 0.000 0.000 0.403 856 L C 0.326 177.165 176.870 -0.052 0.000 0.913 856 L CA 0.138 54.968 54.840 -0.015 0.000 1.653 856 L CB -2.181 39.873 42.059 -0.009 0.000 1.780 856 L HN 0.343 nan 8.230 nan 0.000 0.597 857 V N 1.141 121.008 119.914 -0.079 0.000 2.637 857 V HA 0.033 4.153 4.120 0.000 0.000 0.296 857 V C 0.894 176.864 176.094 -0.207 0.000 1.046 857 V CA 0.391 62.618 62.300 -0.123 0.000 1.066 857 V CB 1.465 33.215 31.823 -0.120 0.000 0.968 857 V HN 0.230 nan 8.190 nan 0.000 0.483 858 Q N 4.715 124.399 119.800 -0.193 0.000 2.296 858 Q HA 0.198 4.538 4.340 0.000 0.000 0.262 858 Q C -0.510 175.273 176.000 -0.362 0.000 0.981 858 Q CA -0.140 55.512 55.803 -0.252 0.000 0.905 858 Q CB 0.517 29.162 28.738 -0.155 0.000 1.186 858 Q HN 0.768 nan 8.270 nan 0.000 0.399 859 N N 2.963 121.295 118.700 -0.613 0.000 2.362 859 N HA 0.319 5.059 4.740 0.000 0.000 0.299 859 N C -1.049 174.183 175.510 -0.464 0.000 1.170 859 N CA -0.643 51.994 53.050 -0.688 0.000 0.825 859 N CB 1.577 39.280 38.487 -1.308 0.000 1.299 859 N HN 0.468 nan 8.380 nan 0.000 0.502 860 K N 0.446 120.719 120.400 -0.211 0.000 2.149 860 K HA 0.272 4.592 4.320 0.000 0.000 0.245 860 K C 1.045 177.723 176.600 0.130 0.000 1.024 860 K CA -0.373 55.893 56.287 -0.035 0.000 0.899 860 K CB 0.492 32.995 32.500 0.005 0.000 1.038 860 K HN 0.589 nan 8.250 nan 0.000 0.496 861 A N 1.316 124.228 122.820 0.153 0.000 1.898 861 A HA -0.182 4.138 4.320 0.000 0.000 0.216 861 A C 1.477 179.181 177.584 0.199 0.000 1.181 861 A CA 1.763 53.930 52.037 0.217 0.000 0.620 861 A CB -0.456 18.618 19.000 0.124 0.000 0.819 861 A HN 0.777 nan 8.150 nan 0.000 0.442 862 D N 0.545 121.027 120.400 0.136 0.000 2.123 862 D HA -0.037 4.604 4.640 0.000 0.000 0.196 862 D C 0.756 177.147 176.300 0.151 0.000 0.992 862 D CA 0.890 54.955 54.000 0.108 0.000 0.833 862 D CB -0.461 40.382 40.800 0.071 0.000 0.954 862 D HN 0.262 nan 8.370 nan 0.000 0.455 863 S N -0.183 115.651 115.700 0.222 0.000 2.596 863 S HA 0.012 4.482 4.470 0.000 0.000 0.298 863 S C 1.596 176.416 174.600 0.367 0.000 1.255 863 S CA 0.419 58.796 58.200 0.294 0.000 1.083 863 S CB 0.910 64.290 63.200 0.300 0.000 0.837 863 S HN 0.428 nan 8.310 nan 0.000 0.499 864 T N 0.833 115.510 114.554 0.206 0.000 3.031 864 T HA 0.128 4.478 4.350 0.000 0.000 0.254 864 T C 0.411 175.179 174.700 0.114 0.000 1.060 864 T CA 0.077 62.225 62.100 0.080 0.000 1.135 864 T CB -0.104 68.781 68.868 0.028 0.000 0.896 864 T HN 0.692 nan 8.240 nan 0.000 0.472 865 K N -0.330 120.217 120.400 0.245 0.000 2.400 865 K HA 0.642 4.962 4.320 0.000 0.000 0.246 865 K C -0.946 175.878 176.600 0.373 0.000 0.995 865 K CA -1.089 55.367 56.287 0.282 0.000 0.840 865 K CB 1.392 33.975 32.500 0.139 0.000 1.293 865 K HN 0.030 nan 8.250 nan 0.000 0.445 866 C N 2.639 122.145 119.300 0.343 0.000 2.648 866 C HA 0.081 4.541 4.460 0.000 0.000 0.419 866 C C 1.920 176.936 174.990 0.042 0.000 1.352 866 C CA -0.507 58.586 59.018 0.124 0.000 1.816 866 C CB -1.140 26.655 27.740 0.092 0.000 2.598 866 C HN 0.937 nan 8.230 nan 0.000 0.598 867 I N 5.815 126.367 120.570 -0.029 0.000 2.454 867 I HA -0.010 4.160 4.170 0.000 0.000 0.254 867 I C 1.931 178.037 176.117 -0.018 0.000 1.156 867 I CA 2.230 63.517 61.300 -0.021 0.000 1.433 867 I CB -0.340 37.630 38.000 -0.050 0.000 1.082 867 I HN 0.818 nan 8.210 nan 0.000 0.432 868 A N -0.367 122.436 122.820 -0.029 0.000 1.864 868 A HA -0.112 4.208 4.320 0.000 0.000 0.213 868 A C 2.281 179.866 177.584 0.001 0.000 1.266 868 A CA 1.055 53.081 52.037 -0.019 0.000 0.612 868 A CB -1.184 17.797 19.000 -0.032 0.000 0.940 868 A HN 0.630 nan 8.150 nan 0.000 0.463 869 C N -2.470 116.837 119.300 0.012 0.000 3.038 869 C HA 0.466 4.926 4.460 0.000 0.000 0.279 869 C C 0.683 175.696 174.990 0.040 0.000 1.276 869 C CA 0.553 59.586 59.018 0.024 0.000 1.697 869 C CB -0.254 27.501 27.740 0.027 0.000 2.032 869 C HN 0.607 nan 8.230 nan 0.000 0.636 870 E N 0.405 120.637 120.200 0.053 0.000 3.916 870 E HA -0.203 4.147 4.350 0.000 0.000 0.331 870 E C 0.456 177.105 176.600 0.082 0.000 0.729 870 E CA 1.350 57.788 56.400 0.063 0.000 1.222 870 E CB -2.101 27.623 29.700 0.042 0.000 1.633 870 E HN 0.788 nan 8.360 nan 0.000 0.437 871 S N 0.086 115.845 115.700 0.099 0.000 2.560 871 S HA 0.411 4.881 4.470 0.000 0.000 0.284 871 S C 0.476 175.161 174.600 0.141 0.000 1.327 871 S CA 0.303 58.567 58.200 0.106 0.000 1.055 871 S CB 0.822 64.090 63.200 0.113 0.000 0.868 871 S HN 0.416 nan 8.310 nan 0.000 0.506 872 A N 4.401 127.261 122.820 0.067 0.000 2.407 872 A HA 0.339 4.659 4.320 0.000 0.000 0.248 872 A C 0.605 178.128 177.584 -0.102 0.000 1.082 872 A CA -0.473 51.564 52.037 -0.001 0.000 0.785 872 A CB 0.104 19.081 19.000 -0.037 0.000 1.020 872 A HN 0.997 nan 8.150 nan 0.000 0.489 873 K N 0.000 120.168 120.400 -0.387 0.000 2.780 873 K HA 0.000 4.320 4.320 0.000 0.000 0.191 873 K CA 0.000 55.682 56.287 -1.008 0.000 0.838 873 K CB 0.000 31.765 32.500 -1.225 0.000 1.064 873 K HN 0.000 nan 8.250 nan 0.000 0.543