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 2h7d_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 4.320 4.320 -0.001 0.000 0.191 716 K C 0.000 176.601 176.600 0.002 0.000 0.988 716 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 716 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 717 L N 2.776 124.001 121.223 0.003 0.000 2.329 717 L HA 0.393 4.737 4.340 0.007 0.000 0.279 717 L C -0.693 176.181 176.870 0.008 0.000 1.014 717 L CA -0.419 54.425 54.840 0.006 0.000 0.814 717 L CB 0.976 43.040 42.059 0.008 0.000 1.257 717 L HN 0.134 8.365 8.230 0.001 0.000 0.424 718 L N 3.058 124.287 121.223 0.011 0.000 2.309 718 L HA 0.301 4.646 4.340 0.009 0.000 0.282 718 L C -0.208 176.676 176.870 0.024 0.000 1.036 718 L CA -0.525 54.322 54.840 0.012 0.000 0.806 718 L CB 1.040 43.104 42.059 0.007 0.000 1.220 718 L HN 0.134 8.371 8.230 0.011 0.000 0.429 719 I N 2.817 123.405 120.570 0.030 0.000 2.336 719 I HA 0.117 4.332 4.170 0.075 0.000 0.292 719 I C -0.019 176.125 176.117 0.045 0.000 0.991 719 I CA 0.371 61.706 61.300 0.058 0.000 1.227 719 I CB 0.693 38.736 38.000 0.072 0.000 1.366 719 I HN 0.178 8.401 8.210 0.021 0.000 0.466 720 T N 8.541 123.121 114.554 0.043 0.000 3.884 720 T HA 0.124 4.484 4.350 0.016 0.000 0.284 720 T C -0.711 173.991 174.700 0.002 0.000 0.961 720 T CA 0.320 62.431 62.100 0.017 0.000 1.071 720 T CB 0.029 68.900 68.868 0.005 0.000 1.121 720 T HN 0.333 8.605 8.240 0.054 0.000 0.496 721 I N -0.301 120.270 120.570 0.001 0.000 4.886 721 I HA 0.270 4.406 4.170 -0.058 0.000 0.312 721 I C -0.165 175.884 176.117 -0.114 0.000 1.161 721 I CA 0.999 62.249 61.300 -0.082 0.000 1.393 721 I CB 1.123 39.027 38.000 -0.160 0.000 1.647 721 I HN -0.438 7.802 8.210 0.049 0.000 0.496 722 H N 0.564 119.646 119.070 0.019 0.000 2.403 722 H HA -0.007 4.565 4.556 0.027 0.000 0.298 722 H C 2.026 177.376 175.328 0.037 0.000 1.059 722 H CA 3.775 59.838 56.048 0.025 0.000 1.363 722 H CB -0.146 29.627 29.762 0.018 0.000 1.410 722 H HN 0.049 8.395 8.280 0.109 0.000 0.528 723 D N -1.436 119.053 120.400 0.148 0.000 2.149 723 D HA -0.218 4.496 4.640 0.124 0.000 0.201 723 D C 1.926 178.292 176.300 0.110 0.000 0.972 723 D CA 3.347 57.413 54.000 0.110 0.000 0.835 723 D CB -0.088 40.750 40.800 0.064 0.000 0.966 723 D HN 0.139 8.596 8.370 0.146 0.000 0.476 724 R N -1.585 118.958 120.500 0.071 0.000 2.073 724 R HA -0.213 4.169 4.340 0.071 0.000 0.229 724 R C 2.182 178.541 176.300 0.098 0.000 1.120 724 R CA 3.108 59.248 56.100 0.067 0.000 0.967 724 R CB -0.131 30.184 30.300 0.025 0.000 0.862 724 R HN 0.127 8.429 8.270 0.054 0.000 0.436 725 K N -1.146 119.295 120.400 0.070 0.000 2.103 725 K HA -0.251 4.105 4.320 0.060 0.000 0.204 725 K C 2.092 178.751 176.600 0.098 0.000 1.052 725 K CA 3.582 59.907 56.287 0.064 0.000 0.945 725 K CB -0.161 32.351 32.500 0.020 0.000 0.722 725 K HN -0.536 7.743 8.250 0.048 0.000 0.443 726 E N -0.084 120.188 120.200 0.121 0.000 2.072 726 E HA -0.247 4.163 4.350 0.099 0.000 0.190 726 E C 2.202 178.891 176.600 0.147 0.000 0.982 726 E CA 2.735 59.207 56.400 0.120 0.000 0.803 726 E CB 0.034 29.798 29.700 0.107 0.000 0.755 726 E HN -0.581 7.853 8.360 0.123 0.000 0.453 727 F N -0.220 119.759 119.950 0.049 0.000 2.206 727 F HA -0.270 4.286 4.527 0.048 0.000 0.298 727 F C 0.925 176.799 175.800 0.124 0.000 1.090 727 F CA 3.169 61.206 58.000 0.063 0.000 1.323 727 F CB 0.336 39.347 39.000 0.019 0.000 1.028 727 F HN -0.564 7.916 8.300 0.300 0.000 0.492 728 A N -1.172 121.824 122.820 0.295 0.000 1.898 728 A HA -0.352 4.114 4.320 0.243 0.000 0.216 728 A C 1.675 179.331 177.584 0.119 0.000 1.181 728 A CA 3.319 55.475 52.037 0.198 0.000 0.620 728 A CB -0.939 18.143 19.000 0.137 0.000 0.819 728 A HN -0.244 8.068 8.150 0.270 0.000 0.442 729 K N -1.108 119.353 120.400 0.101 0.000 2.148 729 K HA -0.223 4.117 4.320 0.034 0.000 0.204 729 K C 2.071 178.697 176.600 0.043 0.000 1.050 729 K CA 2.277 58.599 56.287 0.058 0.000 0.942 729 K CB -0.286 32.248 32.500 0.056 0.000 0.724 729 K HN -0.594 7.726 8.250 0.117 0.000 0.446 730 F N 0.427 120.313 119.950 -0.106 0.000 2.084 730 F HA -0.307 4.139 4.527 -0.135 0.000 0.296 730 F C 1.797 177.493 175.800 -0.172 0.000 1.111 730 F CA 3.539 61.434 58.000 -0.176 0.000 1.224 730 F CB 0.321 39.136 39.000 -0.307 0.000 0.991 730 F HN -0.649 7.646 8.300 0.177 0.111 0.471 731 E N -1.412 118.773 120.200 -0.024 0.000 2.152 731 E HA -0.333 3.908 4.350 -0.183 0.000 0.192 731 E C 2.474 179.029 176.600 -0.075 0.000 0.983 731 E CA 2.725 59.088 56.400 -0.062 0.000 0.818 731 E CB -0.385 29.375 29.700 0.100 0.000 0.758 731 E HN -0.442 7.975 8.360 0.095 0.000 0.467 732 E N -1.117 119.062 120.200 -0.034 0.000 2.047 732 E HA -0.302 4.039 4.350 -0.014 0.000 0.191 732 E C 2.670 179.222 176.600 -0.080 0.000 0.987 732 E CA 2.933 59.314 56.400 -0.032 0.000 0.799 732 E CB 0.003 29.701 29.700 -0.003 0.000 0.752 732 E HN -0.335 8.025 8.360 -0.000 0.000 0.449 733 E N -2.964 117.163 120.200 -0.122 0.000 2.274 733 E HA -0.165 4.115 4.350 -0.117 0.000 0.194 733 E C 1.674 178.140 176.600 -0.225 0.000 0.996 733 E CA 1.776 58.082 56.400 -0.155 0.000 0.840 733 E CB -0.311 29.295 29.700 -0.156 0.000 0.772 733 E HN -0.758 7.531 8.360 -0.118 0.000 0.491 734 R N -0.467 119.854 120.500 -0.297 0.000 2.081 734 R HA -0.209 3.895 4.340 -0.394 0.000 0.235 734 R C 1.854 178.037 176.300 -0.196 0.000 1.131 734 R CA 2.772 58.671 56.100 -0.335 0.000 0.960 734 R CB 0.135 30.182 30.300 -0.421 0.000 0.856 734 R HN -0.473 7.480 8.270 -0.301 0.137 0.436 735 A N -3.468 119.283 122.820 -0.115 0.000 2.072 735 A HA -0.068 4.248 4.320 -0.006 0.000 0.216 735 A C 0.715 178.275 177.584 -0.041 0.000 1.156 735 A CA 1.349 53.362 52.037 -0.040 0.000 0.701 735 A CB -0.023 18.972 19.000 -0.008 0.000 0.816 735 A HN -0.762 7.318 8.150 -0.117 0.000 0.458 736 R N -1.978 118.476 120.500 -0.077 0.000 2.893 736 R HA 0.190 4.507 4.340 -0.038 0.000 0.317 736 R C -1.526 174.709 176.300 -0.110 0.000 1.239 736 R CA -1.257 54.802 56.100 -0.067 0.000 1.128 736 R CB -0.486 29.781 30.300 -0.054 0.000 1.377 736 R HN -0.626 7.488 8.270 -0.100 0.095 0.583 737 A N -0.928 121.789 122.820 -0.172 0.000 2.325 737 A HA 0.278 4.477 4.320 -0.201 0.000 0.333 737 A C -0.634 176.783 177.584 -0.278 0.000 1.155 737 A CA -0.896 50.987 52.037 -0.257 0.000 0.814 737 A CB 1.147 19.916 19.000 -0.385 0.000 1.206 737 A HN -0.403 7.568 8.150 -0.166 0.079 0.482 738 K N 2.104 122.366 120.400 -0.230 0.000 2.234 738 K HA 0.089 4.375 4.320 -0.056 0.000 0.282 738 K C -0.093 176.384 176.600 -0.205 0.000 1.039 738 K CA -0.055 56.149 56.287 -0.138 0.000 0.928 738 K CB 0.232 32.691 32.500 -0.068 0.000 1.039 738 K HN 0.096 8.221 8.250 -0.208 0.000 0.470 739 W N 2.445 123.729 121.300 -0.027 0.000 2.376 739 W HA 0.118 4.764 4.660 -0.022 0.000 0.322 739 W C -0.338 176.169 176.519 -0.019 0.000 1.160 739 W CA -0.360 56.972 57.345 -0.022 0.000 1.218 739 W CB 0.743 30.192 29.460 -0.019 0.000 1.205 739 W HN 0.161 8.472 8.180 0.219 0.000 0.559 743 P HA 0.232 4.770 4.420 0.196 0.000 0.249 743 P C -0.407 176.966 177.300 0.121 0.000 1.229 743 P CA 0.219 63.409 63.100 0.150 0.000 0.788 743 P CB 0.440 32.193 31.700 0.087 0.000 1.072 744 L N -2.560 118.719 121.223 0.094 0.000 2.109 744 L HA -0.206 4.122 4.340 -0.020 0.000 0.207 744 L C 1.315 178.125 176.870 -0.100 0.000 1.086 744 L CA 1.689 56.517 54.840 -0.021 0.000 0.760 744 L CB -0.252 41.759 42.059 -0.079 0.000 0.910 744 L HN -0.332 7.908 8.230 0.131 0.068 0.437 745 H N -3.165 115.895 119.070 -0.016 0.000 2.355 745 H HA -0.095 4.383 4.556 -0.130 0.000 0.303 745 H C 0.542 175.742 175.328 -0.213 0.000 1.061 745 H CA 2.055 58.010 56.048 -0.156 0.000 1.368 745 H CB 0.982 30.576 29.762 -0.279 0.000 1.412 745 H HN -0.273 8.137 8.280 0.218 0.000 0.523 746 Y N -0.540 119.833 120.300 0.122 0.000 2.304 746 Y HA 0.012 4.596 4.550 0.058 0.000 0.328 746 Y C -0.066 175.855 175.900 0.035 0.000 1.123 746 Y CA -0.107 58.031 58.100 0.063 0.000 1.218 746 Y CB 0.518 39.008 38.460 0.049 0.000 1.207 746 Y HN -0.613 7.856 8.280 0.315 0.000 0.495 747 S N 4.083 119.882 115.700 0.166 0.000 2.444 747 S HA -0.039 4.479 4.470 0.079 0.000 0.223 747 S C 0.195 174.848 174.600 0.089 0.000 1.054 747 S CA 0.022 58.278 58.200 0.094 0.000 0.947 747 S CB 0.636 63.869 63.200 0.054 0.000 0.850 747 S HN 0.141 8.555 8.310 0.172 0.000 0.527 748 A N 2.782 125.660 122.820 0.097 0.000 2.312 748 A HA 0.301 4.650 4.320 0.048 0.000 0.326 748 A C -0.940 176.677 177.584 0.055 0.000 1.172 748 A CA -0.579 51.497 52.037 0.064 0.000 0.821 748 A CB 0.544 19.575 19.000 0.051 0.000 1.166 748 A HN -0.092 8.130 8.150 0.120 0.000 0.493 749 R N 0.000 120.514 120.500 0.023 0.000 2.786 749 R HA 0.000 4.322 4.340 -0.031 0.000 0.208 749 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 749 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 749 R HN 0.000 8.283 8.270 0.022 0.000 0.535