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 2h7e_1_B DATA FIRST_RESID 716 DATA SEQUENCE KLLITIHDRK EFAKFEEERA RAKWVXSPLH YSAR 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 716 K HA 0.000 4.314 4.320 -0.010 0.000 0.191 716 K C 0.000 176.592 176.600 -0.013 0.000 0.988 716 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 716 K CB 0.000 32.494 32.500 -0.009 0.000 1.064 717 L N 2.643 123.858 121.223 -0.014 0.000 2.282 717 L HA 0.448 4.776 4.340 -0.020 0.000 0.288 717 L C -0.806 176.054 176.870 -0.016 0.000 1.033 717 L CA -0.410 54.419 54.840 -0.017 0.000 0.807 717 L CB 0.289 42.337 42.059 -0.018 0.000 1.209 717 L HN 0.150 8.373 8.230 -0.012 0.000 0.423 718 L N 3.984 125.196 121.223 -0.019 0.000 2.343 718 L HA 0.293 4.625 4.340 -0.013 0.000 0.278 718 L C -0.565 176.295 176.870 -0.018 0.000 0.996 718 L CA -0.851 53.979 54.840 -0.016 0.000 0.831 718 L CB 1.440 43.491 42.059 -0.013 0.000 1.232 718 L HN 0.174 8.390 8.230 -0.023 0.000 0.413 719 I N 4.047 124.611 120.570 -0.009 0.000 2.598 719 I HA -0.062 4.100 4.170 -0.014 0.000 0.284 719 I C -0.158 175.965 176.117 0.010 0.000 1.140 719 I CA 0.922 62.223 61.300 0.001 0.000 1.420 719 I CB 0.379 38.391 38.000 0.021 0.000 1.387 719 I HN 0.299 8.505 8.210 -0.007 0.000 0.553 720 T N 4.571 119.134 114.554 0.014 0.000 3.066 720 T HA 0.225 4.591 4.350 0.027 0.000 0.318 720 T C -0.461 174.276 174.700 0.061 0.000 0.979 720 T CA -0.946 61.169 62.100 0.025 0.000 1.025 720 T CB 1.142 70.013 68.868 0.005 0.000 1.002 720 T HN -0.022 8.215 8.240 -0.004 0.000 0.453 721 I N 3.946 124.564 120.570 0.080 0.000 7.179 721 I HA -0.435 3.784 4.170 0.082 0.000 0.126 721 I C -1.252 174.993 176.117 0.213 0.000 1.827 721 I CA 0.797 62.161 61.300 0.106 0.000 2.067 721 I CB -0.612 37.439 38.000 0.085 0.000 3.592 721 I HN 0.462 8.708 8.210 0.061 0.000 0.178 722 H N 0.869 119.952 119.070 0.022 0.000 2.214 722 H HA 0.030 4.601 4.556 0.025 0.000 0.127 722 H C 0.222 175.573 175.328 0.037 0.000 1.199 722 H CA 1.108 57.170 56.048 0.025 0.000 1.139 722 H CB 1.286 31.058 29.762 0.016 0.000 0.653 722 H HN -0.338 8.034 8.280 0.153 0.000 0.247 723 D N 0.773 121.271 120.400 0.163 0.000 2.123 723 D HA -0.094 4.606 4.640 0.100 0.000 0.200 723 D C 2.445 178.806 176.300 0.102 0.000 0.976 723 D CA 3.292 57.356 54.000 0.106 0.000 0.831 723 D CB 0.178 41.026 40.800 0.079 0.000 0.974 723 D HN 0.113 8.599 8.370 0.195 0.000 0.469 724 R N -0.751 119.797 120.500 0.079 0.000 2.092 724 R HA -0.247 4.132 4.340 0.064 0.000 0.231 724 R C 2.151 178.514 176.300 0.105 0.000 1.119 724 R CA 3.139 59.283 56.100 0.074 0.000 0.970 724 R CB -0.322 30.005 30.300 0.044 0.000 0.864 724 R HN 0.124 8.440 8.270 0.077 0.000 0.440 725 K N -1.522 118.923 120.400 0.075 0.000 2.031 725 K HA -0.277 4.082 4.320 0.065 0.000 0.205 725 K C 1.895 178.532 176.600 0.062 0.000 1.049 725 K CA 3.550 59.871 56.287 0.055 0.000 0.939 725 K CB -0.476 32.033 32.500 0.015 0.000 0.717 725 K HN -0.121 8.169 8.250 0.067 0.000 0.438 726 E N -0.264 119.960 120.200 0.040 0.000 2.051 726 E HA -0.314 4.038 4.350 0.003 0.000 0.192 726 E C 2.418 179.079 176.600 0.102 0.000 0.991 726 E CA 3.072 59.490 56.400 0.031 0.000 0.799 726 E CB 0.023 29.714 29.700 -0.014 0.000 0.748 726 E HN -0.329 8.043 8.360 0.021 0.000 0.449 727 F N -0.302 119.653 119.950 0.008 0.000 2.113 727 F HA -0.323 4.176 4.527 -0.047 0.000 0.297 727 F C 0.966 176.866 175.800 0.166 0.000 1.103 727 F CA 3.115 61.130 58.000 0.026 0.000 1.248 727 F CB 0.088 39.070 39.000 -0.029 0.000 0.999 727 F HN -0.134 8.318 8.300 0.253 0.000 0.475 728 A N -0.647 122.419 122.820 0.409 0.000 1.851 728 A HA -0.459 4.097 4.320 0.393 0.000 0.216 728 A C 1.874 179.560 177.584 0.170 0.000 1.195 728 A CA 3.518 55.731 52.037 0.293 0.000 0.622 728 A CB -0.856 18.250 19.000 0.177 0.000 0.831 728 A HN -0.065 8.290 8.150 0.343 0.000 0.444 729 K N -1.507 118.960 120.400 0.111 0.000 2.074 729 K HA -0.331 4.127 4.320 0.022 -0.125 0.209 729 K C 2.419 179.031 176.600 0.019 0.000 1.048 729 K CA 3.127 59.442 56.287 0.046 0.000 0.926 729 K CB -0.189 32.328 32.500 0.028 0.000 0.713 729 K HN -0.425 7.894 8.250 0.114 0.000 0.444 730 F N 0.199 120.076 119.950 -0.121 0.000 2.043 730 F HA -0.488 3.943 4.527 -0.160 0.000 0.297 730 F C 1.750 177.434 175.800 -0.194 0.000 1.121 730 F CA 3.364 61.245 58.000 -0.199 0.000 1.199 730 F CB -0.118 38.674 39.000 -0.347 0.000 0.968 730 F HN -0.525 7.880 8.300 0.186 0.006 0.478 731 E N -1.004 119.036 120.200 -0.266 0.000 2.017 731 E HA -0.432 3.458 4.350 -0.767 0.000 0.193 731 E C 2.277 178.744 176.600 -0.222 0.000 0.997 731 E CA 3.093 59.302 56.400 -0.319 0.000 0.804 731 E CB -0.242 29.557 29.700 0.166 0.000 0.757 731 E HN -0.284 8.225 8.360 0.249 0.000 0.448 732 E N -1.353 118.802 120.200 -0.074 0.000 2.136 732 E HA -0.428 3.903 4.350 -0.033 0.000 0.202 732 E C 2.933 179.463 176.600 -0.117 0.000 1.019 732 E CA 2.885 59.250 56.400 -0.058 0.000 0.819 732 E CB -0.202 29.489 29.700 -0.014 0.000 0.739 732 E HN 0.354 8.613 8.360 0.009 0.107 0.458 733 E N -3.285 116.812 120.200 -0.171 0.000 2.150 733 E HA -0.194 4.070 4.350 -0.142 0.000 0.193 733 E C 2.026 178.477 176.600 -0.248 0.000 0.985 733 E CA 1.660 57.946 56.400 -0.190 0.000 0.814 733 E CB -0.402 29.183 29.700 -0.192 0.000 0.752 733 E HN -0.165 8.077 8.360 -0.179 0.011 0.466 734 R N -1.562 118.736 120.500 -0.336 0.000 2.096 734 R HA -0.263 3.854 4.340 -0.371 0.000 0.240 734 R C 2.172 178.333 176.300 -0.231 0.000 1.139 734 R CA 2.570 58.467 56.100 -0.338 0.000 0.952 734 R CB -0.157 29.911 30.300 -0.387 0.000 0.854 734 R HN -0.294 7.624 8.270 -0.406 0.109 0.436 735 A N -3.028 119.700 122.820 -0.153 0.000 2.015 735 A HA -0.204 4.087 4.320 -0.049 0.000 0.219 735 A C 0.347 177.876 177.584 -0.091 0.000 1.163 735 A CA 1.765 53.753 52.037 -0.082 0.000 0.646 735 A CB -0.213 18.763 19.000 -0.040 0.000 0.806 735 A HN -0.723 7.333 8.150 -0.157 0.000 0.448 736 R N -2.545 117.882 120.500 -0.121 0.000 2.893 736 R HA 0.077 4.368 4.340 -0.082 0.000 0.317 736 R C -1.393 174.814 176.300 -0.154 0.000 1.239 736 R CA -0.901 55.133 56.100 -0.109 0.000 1.128 736 R CB -0.887 29.362 30.300 -0.086 0.000 1.377 736 R HN -0.751 7.293 8.270 -0.139 0.143 0.583 737 A N -0.202 122.482 122.820 -0.227 0.000 2.342 737 A HA 0.230 4.409 4.320 -0.236 0.000 0.323 737 A C -0.983 176.388 177.584 -0.356 0.000 1.125 737 A CA -0.874 50.978 52.037 -0.309 0.000 0.785 737 A CB 1.631 20.377 19.000 -0.423 0.000 1.221 737 A HN -0.601 7.322 8.150 -0.231 0.088 0.463 738 K N 3.836 124.079 120.400 -0.261 0.000 2.322 738 K HA 0.032 4.286 4.320 -0.111 0.000 0.283 738 K C 0.015 176.489 176.600 -0.211 0.000 1.042 738 K CA 0.057 56.241 56.287 -0.171 0.000 0.958 738 K CB 0.128 32.576 32.500 -0.085 0.000 0.984 738 K HN 0.099 8.219 8.250 -0.218 0.000 0.473 739 W N 2.700 123.976 121.300 -0.040 0.000 2.251 739 W HA 0.037 4.674 4.660 -0.038 0.000 0.329 739 W C -0.027 176.467 176.519 -0.041 0.000 1.234 739 W CA -0.119 57.203 57.345 -0.039 0.000 1.228 739 W CB 0.734 30.173 29.460 -0.034 0.000 1.135 739 W HN 0.201 8.471 8.180 0.150 0.000 0.576 743 P HA -0.018 4.516 4.420 0.190 0.000 0.222 743 P C -0.094 177.300 177.300 0.157 0.000 1.147 743 P CA 0.915 64.111 63.100 0.160 0.000 0.790 743 P CB 0.390 32.147 31.700 0.095 0.000 0.780 744 L N -5.674 115.639 121.223 0.150 0.000 2.079 744 L HA -0.283 4.081 4.340 0.040 0.000 0.210 744 L C 1.127 178.010 176.870 0.021 0.000 1.081 744 L CA 2.060 56.947 54.840 0.078 0.000 0.752 744 L CB -0.432 41.668 42.059 0.069 0.000 0.896 744 L HN -0.414 7.876 8.230 0.166 0.039 0.433 745 H N -4.210 114.858 119.070 -0.003 0.000 2.343 745 H HA -0.117 4.359 4.556 -0.134 0.000 0.303 745 H C 1.078 176.277 175.328 -0.215 0.000 1.068 745 H CA 2.379 58.345 56.048 -0.137 0.000 1.359 745 H CB 1.161 30.797 29.762 -0.208 0.000 1.402 745 H HN -0.892 7.618 8.280 0.401 0.010 0.515 746 Y N -0.175 120.203 120.300 0.130 0.000 2.535 746 Y HA 0.007 4.590 4.550 0.054 0.000 0.349 746 Y C -0.987 174.936 175.900 0.039 0.000 0.992 746 Y CA -0.350 57.788 58.100 0.063 0.000 1.248 746 Y CB -1.071 37.418 38.460 0.047 0.000 1.124 746 Y HN -0.815 7.703 8.280 0.395 0.000 0.520 747 S N 3.774 119.542 115.700 0.114 0.000 2.481 747 S HA 0.211 4.730 4.470 0.083 0.000 0.243 747 S C -0.896 173.744 174.600 0.067 0.000 1.152 747 S CA -0.352 57.892 58.200 0.073 0.000 1.168 747 S CB 0.250 63.466 63.200 0.027 0.000 0.835 747 S HN 0.381 8.728 8.310 0.061 0.000 0.474 748 A N 0.774 123.652 122.820 0.098 0.000 2.380 748 A HA 0.473 4.824 4.320 0.052 0.000 0.315 748 A C -0.441 177.179 177.584 0.060 0.000 1.101 748 A CA -0.404 51.677 52.037 0.074 0.000 0.771 748 A CB 0.981 20.034 19.000 0.088 0.000 1.287 748 A HN -0.462 7.698 8.150 0.146 0.077 0.436 749 R N 0.000 120.524 120.500 0.040 0.000 2.786 749 R HA 0.000 4.356 4.340 0.027 0.000 0.208 749 R CA 0.000 56.116 56.100 0.027 0.000 0.921 749 R CB 0.000 30.312 30.300 0.020 0.000 0.687 749 R HN 0.000 8.291 8.270 0.036 0.000 0.535