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 1pqs_1_A DATA FIRST_RESID 778 DATA SEQUENCE SEIFTLLVEK VWNFDDLIMA INSKISNTHN NNISPITKIK YQDEDGDFVV DATA SEQUENCE LGSDEDWNVA KEMLAENNEK FLNIRLY 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 778 S HA 0.000 4.480 4.470 0.017 0.000 0.000 778 S C 0.000 174.645 174.600 0.075 0.000 0.000 778 S CA 0.000 58.233 58.200 0.054 0.000 0.000 778 S CB 0.000 63.224 63.200 0.040 0.000 0.000 779 E N 3.196 123.447 120.200 0.085 0.000 2.480 779 E HA -0.074 4.327 4.350 0.086 0.000 0.258 779 E C -1.580 175.114 176.600 0.158 0.000 0.984 779 E CA 0.261 56.719 56.400 0.096 0.000 0.930 779 E CB 0.710 30.446 29.700 0.061 0.000 0.936 779 E HN -0.017 8.388 8.360 0.074 0.000 0.466 780 I N 3.106 123.784 120.570 0.181 0.000 2.460 780 I HA 0.415 4.903 4.170 0.309 -0.132 0.298 780 I C -1.448 174.854 176.117 0.307 0.000 0.989 780 I CA -2.071 59.383 61.300 0.256 0.000 1.173 780 I CB 2.838 40.980 38.000 0.237 0.000 1.338 780 I HN 0.226 8.525 8.210 0.147 0.000 0.456 781 F N 9.399 129.420 119.950 0.119 0.000 2.576 781 F HA 0.480 5.040 4.527 0.055 0.000 0.313 781 F C -1.971 173.851 175.800 0.036 0.000 1.078 781 F CA -2.329 55.710 58.000 0.065 0.000 0.921 781 F CB 3.959 42.985 39.000 0.044 0.000 1.232 781 F HN 0.461 8.893 8.300 0.369 0.090 0.459 782 T N 4.477 118.632 114.554 -0.665 0.000 2.841 782 T HA 0.581 4.746 4.350 -0.568 -0.156 0.285 782 T C -1.865 172.281 174.700 -0.923 0.000 0.991 782 T CA -1.872 59.832 62.100 -0.659 0.000 0.966 782 T CB 1.735 70.404 68.868 -0.332 0.000 0.962 782 T HN 0.167 8.030 8.240 -0.629 0.000 0.438 783 L N 5.225 126.000 121.223 -0.747 0.000 2.506 783 L HA 0.380 4.488 4.340 -0.387 0.000 0.257 783 L C -2.683 174.022 176.870 -0.275 0.000 0.964 783 L CA -0.324 54.244 54.840 -0.453 0.000 0.836 783 L CB 4.391 46.240 42.059 -0.350 0.000 1.384 783 L HN 0.899 8.596 8.230 -0.702 0.112 0.410 784 L N 2.801 123.948 121.223 -0.125 0.000 2.381 784 L HA 0.412 4.791 4.340 -0.178 -0.145 0.274 784 L C -0.633 176.039 176.870 -0.329 0.000 0.988 784 L CA -1.286 53.452 54.840 -0.170 0.000 0.824 784 L CB 2.824 44.800 42.059 -0.139 0.000 1.263 784 L HN 0.078 8.289 8.230 -0.031 0.000 0.410 785 V N 2.064 121.704 119.914 -0.458 0.000 2.324 785 V HA -0.031 2.665 4.120 -2.373 0.000 0.244 785 V C -0.543 174.985 176.094 -0.943 0.000 1.144 785 V CA -1.060 60.612 62.300 -1.047 0.000 1.158 785 V CB -1.791 29.799 31.823 -0.388 0.000 1.254 785 V HN 0.220 8.269 8.190 -0.235 0.000 0.492 786 E N 7.523 127.083 120.200 -1.066 0.000 2.373 786 E HA -0.032 4.103 4.350 -0.357 0.000 0.267 786 E C -0.695 175.592 176.600 -0.522 0.000 1.032 786 E CA 0.009 56.093 56.400 -0.526 0.000 0.889 786 E CB 0.288 29.868 29.700 -0.200 0.000 0.984 786 E HN -0.490 7.022 8.360 -1.413 0.000 0.425 787 K N -1.302 118.945 120.400 -0.255 0.000 2.975 787 K HA -0.363 3.894 4.320 -0.104 0.000 0.257 787 K C -0.176 176.341 176.600 -0.139 0.000 1.005 787 K CA 0.709 56.914 56.287 -0.136 0.000 0.738 787 K CB -2.290 30.194 32.500 -0.028 0.000 1.236 787 K HN 0.267 8.395 8.250 -0.203 0.000 0.483 788 V N -3.709 116.057 119.914 -0.247 0.000 4.955 788 V HA -0.355 3.654 4.120 -0.185 0.000 0.387 788 V C -0.222 175.923 176.094 0.086 0.000 0.686 788 V CA 0.748 62.969 62.300 -0.131 0.000 1.517 788 V CB -0.743 31.030 31.823 -0.082 0.000 1.817 788 V HN -0.365 7.590 8.190 -0.332 0.036 0.470 789 W N 5.469 126.914 121.300 0.240 0.000 2.181 789 W HA -0.094 4.671 4.660 0.174 0.000 0.335 789 W C -0.105 176.676 176.519 0.435 0.000 1.310 789 W CA -2.029 55.488 57.345 0.288 0.000 1.226 789 W CB -0.263 29.362 29.460 0.276 0.000 1.155 789 W HN -0.037 8.159 8.180 0.027 0.000 0.565 790 N N 4.853 123.869 118.700 0.526 0.000 2.623 790 N HA -0.138 4.890 4.740 0.480 0.000 0.263 790 N C 0.153 175.956 175.510 0.488 0.000 1.218 790 N CA -0.850 52.468 53.050 0.447 0.000 0.949 790 N CB -0.529 38.112 38.487 0.257 0.000 1.270 790 N HN 0.142 9.002 8.380 0.436 -0.218 0.507 791 F N 0.163 120.305 119.950 0.320 0.000 2.571 791 F HA -0.518 3.496 4.527 -0.855 0.000 0.671 791 F C -0.672 174.997 175.800 -0.218 0.000 0.488 791 F CA 3.632 61.488 58.000 -0.241 0.000 0.731 791 F CB -1.304 37.638 39.000 -0.096 0.000 1.619 791 F HN 0.029 8.760 8.300 0.918 0.120 0.262 792 D N -0.451 119.794 120.400 -0.259 0.000 2.117 792 D HA -0.240 4.026 4.640 -0.624 0.000 0.197 792 D C 1.475 177.558 176.300 -0.361 0.000 0.987 792 D CA 3.741 57.511 54.000 -0.384 0.000 0.829 792 D CB -0.773 39.922 40.800 -0.174 0.000 0.961 792 D HN 0.177 8.484 8.370 0.035 0.084 0.460 793 D N -0.837 119.419 120.400 -0.240 0.000 2.144 793 D HA -0.197 4.245 4.640 -0.330 0.000 0.199 793 D C 2.289 178.061 176.300 -0.879 0.000 0.984 793 D CA 3.108 56.877 54.000 -0.385 0.000 0.834 793 D CB -0.485 40.253 40.800 -0.104 0.000 0.955 793 D HN 0.099 8.413 8.370 -0.080 0.008 0.465 794 L N -0.560 120.216 121.223 -0.745 0.000 2.027 794 L HA -0.199 3.072 4.340 -1.782 0.000 0.206 794 L C 1.048 177.498 176.870 -0.700 0.000 1.074 794 L CA 3.116 57.420 54.840 -0.894 0.000 0.745 794 L CB -0.268 41.547 42.059 -0.407 0.000 0.898 794 L HN -0.465 7.437 8.230 -0.358 0.113 0.433 795 I N -0.072 120.120 120.570 -0.631 0.000 2.179 795 I HA -0.534 3.385 4.170 -0.419 0.000 0.242 795 I C 2.258 178.131 176.117 -0.407 0.000 1.088 795 I CA 3.201 64.192 61.300 -0.516 0.000 1.357 795 I CB -1.402 36.218 38.000 -0.633 0.000 1.051 795 I HN 0.509 8.187 8.210 -0.703 0.110 0.409 796 M N -0.504 118.847 119.600 -0.414 0.000 2.108 796 M HA -0.437 3.888 4.480 -0.259 0.000 0.261 796 M C 2.364 178.474 176.300 -0.317 0.000 1.066 796 M CA 2.515 57.624 55.300 -0.318 0.000 1.107 796 M CB -1.407 31.025 32.600 -0.280 0.000 1.356 796 M HN 0.458 8.473 8.290 -0.458 0.000 0.406 797 A N 0.125 122.664 122.820 -0.469 0.000 1.902 797 A HA -0.246 3.908 4.320 -0.277 0.000 0.217 797 A C 2.111 179.569 177.584 -0.210 0.000 1.181 797 A CA 2.964 54.751 52.037 -0.417 0.000 0.623 797 A CB -1.041 17.443 19.000 -0.860 0.000 0.818 797 A HN 0.001 7.583 8.150 -0.637 0.185 0.443 798 I N -1.346 119.097 120.570 -0.213 0.000 2.163 798 I HA -0.696 3.627 4.170 0.256 0.000 0.243 798 I C 1.921 177.910 176.117 -0.213 0.000 1.085 798 I CA 4.512 65.774 61.300 -0.062 0.000 1.347 798 I CB -0.488 37.462 38.000 -0.083 0.000 1.044 798 I HN 0.325 8.244 8.210 -0.353 0.078 0.408 799 N N -0.333 118.239 118.700 -0.214 0.000 2.188 799 N HA -0.234 4.374 4.740 -0.221 0.000 0.184 799 N C 2.508 177.922 175.510 -0.161 0.000 1.018 799 N CA 2.999 55.930 53.050 -0.197 0.000 0.858 799 N CB -0.530 37.852 38.487 -0.175 0.000 0.989 799 N HN 0.050 8.293 8.380 -0.227 0.000 0.426 800 S N 0.809 116.427 115.700 -0.136 0.000 2.365 800 S HA -0.309 4.111 4.470 -0.083 0.000 0.225 800 S C 0.876 175.437 174.600 -0.065 0.000 1.039 800 S CA 3.072 61.218 58.200 -0.089 0.000 1.033 800 S CB -0.177 62.977 63.200 -0.076 0.000 0.887 800 S HN 0.253 8.281 8.310 -0.160 0.185 0.447 801 K N -1.243 119.128 120.400 -0.049 0.000 1.984 801 K HA -0.164 4.173 4.320 0.028 0.000 0.209 801 K C 1.362 177.865 176.600 -0.161 0.000 1.046 801 K CA 0.900 57.175 56.287 -0.019 0.000 0.934 801 K CB 0.635 33.263 32.500 0.213 0.000 0.717 801 K HN -0.512 7.708 8.250 -0.048 0.001 0.438 802 I N 1.387 121.758 120.570 -0.332 0.000 2.505 802 I HA -0.205 3.772 4.170 -0.322 0.000 0.287 802 I C -0.970 175.025 176.117 -0.203 0.000 1.104 802 I CA 0.770 61.867 61.300 -0.338 0.000 1.387 802 I CB -0.493 37.242 38.000 -0.442 0.000 1.404 802 I HN 0.176 8.041 8.210 -0.394 0.108 0.528 803 S N 4.865 120.471 115.700 -0.157 0.000 3.524 803 S HA -0.343 4.056 4.470 -0.118 0.000 0.377 803 S C 0.718 175.249 174.600 -0.114 0.000 0.949 803 S CA 0.857 58.978 58.200 -0.131 0.000 1.264 803 S CB -1.999 61.117 63.200 -0.140 0.000 0.918 803 S HN 0.507 8.726 8.310 -0.152 0.000 0.517 804 N N -0.927 117.719 118.700 -0.090 0.000 2.348 804 N HA -0.373 4.324 4.740 -0.072 0.000 0.185 804 N C 0.662 176.144 175.510 -0.047 0.000 1.019 804 N CA 2.427 55.438 53.050 -0.065 0.000 0.880 804 N CB -0.060 38.401 38.487 -0.044 0.000 0.965 804 N HN 0.181 8.510 8.380 -0.086 0.000 0.437 805 T N -0.534 113.982 114.554 -0.064 0.000 2.453 805 T HA -0.270 4.082 4.350 0.005 0.000 0.243 805 T C 0.128 174.843 174.700 0.025 0.000 1.254 805 T CA 2.027 64.098 62.100 -0.047 0.000 1.327 805 T CB 0.038 68.813 68.868 -0.156 0.000 0.885 805 T HN -0.143 7.997 8.240 -0.086 0.048 0.391 806 H N -5.098 113.945 119.070 -0.044 0.000 3.770 806 H HA 0.179 4.705 4.556 -0.050 0.000 0.231 806 H C -1.714 173.586 175.328 -0.047 0.000 1.268 806 H CA -0.786 55.235 56.048 -0.045 0.000 1.147 806 H CB -0.227 29.513 29.762 -0.037 0.000 3.069 806 H HN -0.329 7.736 8.280 -0.358 0.000 0.595 807 N N 2.113 120.724 118.700 -0.148 0.000 2.483 807 N HA -0.008 4.676 4.740 -0.095 0.000 0.271 807 N C 0.891 176.364 175.510 -0.062 0.000 1.350 807 N CA 0.173 53.155 53.050 -0.115 0.000 0.886 807 N CB 1.090 39.488 38.487 -0.148 0.000 1.106 807 N HN -0.310 7.976 8.380 -0.156 0.000 0.441 808 N N -0.311 118.341 118.700 -0.080 0.000 2.906 808 N HA -0.072 4.633 4.740 -0.060 0.000 0.282 808 N C -0.951 174.504 175.510 -0.092 0.000 1.293 808 N CA 0.410 53.413 53.050 -0.077 0.000 1.059 808 N CB -1.613 36.824 38.487 -0.085 0.000 1.388 808 N HN 0.331 8.655 8.380 -0.094 0.000 0.533 809 N N 0.975 119.628 118.700 -0.079 0.000 2.597 809 N HA 0.002 4.806 4.740 -0.115 -0.133 0.269 809 N C -1.510 173.950 175.510 -0.084 0.000 1.204 809 N CA 0.013 53.009 53.050 -0.090 0.000 0.947 809 N CB -0.889 37.555 38.487 -0.072 0.000 1.258 809 N HN 0.253 8.488 8.380 -0.058 0.110 0.508 810 I N -1.817 118.702 120.570 -0.086 0.000 3.873 810 I HA 0.124 4.244 4.170 -0.083 0.000 0.284 810 I C -0.163 175.892 176.117 -0.103 0.000 1.186 810 I CA -0.389 60.861 61.300 -0.084 0.000 1.362 810 I CB 1.029 38.991 38.000 -0.063 0.000 1.432 810 I HN -0.709 7.341 8.210 -0.089 0.107 0.454 811 S N -1.847 113.792 115.700 -0.102 0.000 2.562 811 S HA 0.345 4.733 4.470 -0.137 0.000 0.274 811 S C -2.345 172.190 174.600 -0.108 0.000 1.160 811 S CA -1.880 56.253 58.200 -0.111 0.000 0.933 811 S CB 1.915 65.061 63.200 -0.089 0.000 1.100 811 S HN -0.423 7.831 8.310 -0.093 0.000 0.468 812 P HA 0.217 4.561 4.420 -0.127 0.000 0.238 812 P C -1.153 176.087 177.300 -0.101 0.000 1.714 812 P CA -0.311 62.720 63.100 -0.115 0.000 0.908 812 P CB -1.308 30.324 31.700 -0.114 0.000 1.893 813 I N -5.065 115.447 120.570 -0.097 0.000 5.405 813 I HA -0.434 3.684 4.170 -0.087 0.000 0.184 813 I C -0.016 176.051 176.117 -0.082 0.000 1.786 813 I CA 1.448 62.687 61.300 -0.101 0.000 1.490 813 I CB -2.329 35.584 38.000 -0.146 0.000 3.212 813 I HN 0.492 8.550 8.210 -0.093 0.096 0.244 814 T N -7.677 106.843 114.554 -0.057 0.000 7.714 814 T HA -0.428 3.925 4.350 0.005 0.000 0.312 814 T C -0.488 174.219 174.700 0.012 0.000 1.937 814 T CA 1.388 63.483 62.100 -0.009 0.000 2.886 814 T CB -1.252 67.619 68.868 0.005 0.000 2.426 814 T HN -0.016 8.051 8.240 -0.067 0.132 1.226 815 K N -0.722 119.645 120.400 -0.055 0.000 2.969 815 K HA 0.215 4.567 4.320 0.053 0.000 0.222 815 K C -0.325 176.297 176.600 0.037 0.000 1.172 815 K CA -1.517 54.723 56.287 -0.077 0.000 1.192 815 K CB -0.462 31.763 32.500 -0.457 0.000 1.111 815 K HN -0.739 7.358 8.250 -0.100 0.093 0.457 816 I N -3.764 116.879 120.570 0.122 0.000 2.556 816 I HA 0.067 4.340 4.170 0.172 0.000 0.284 816 I C -1.506 174.800 176.117 0.314 0.000 1.114 816 I CA -1.547 59.868 61.300 0.192 0.000 1.418 816 I CB -0.606 37.487 38.000 0.155 0.000 1.394 816 I HN -0.513 7.675 8.210 0.106 0.085 0.552 817 K N 5.900 126.525 120.400 0.374 0.000 2.378 817 K HA 0.347 4.884 4.320 0.362 0.000 0.252 817 K C -1.528 175.253 176.600 0.302 0.000 0.931 817 K CA -1.440 55.087 56.287 0.399 0.000 0.794 817 K CB 4.016 36.836 32.500 0.533 0.000 1.181 817 K HN -0.298 8.163 8.250 0.351 0.000 0.425 818 Y N 2.256 122.571 120.300 0.024 0.000 2.499 818 Y HA 1.160 5.940 4.550 -0.145 -0.317 0.347 818 Y C -2.792 172.850 175.900 -0.430 0.000 0.987 818 Y CA -3.119 54.902 58.100 -0.133 0.000 1.044 818 Y CB 4.084 42.573 38.460 0.049 0.000 1.245 818 Y HN 1.216 9.425 8.280 0.058 0.106 0.461 819 Q N 2.990 122.511 119.800 -0.465 0.000 2.375 819 Q HA 0.890 5.031 4.340 -0.630 -0.179 0.271 819 Q C -1.602 174.359 176.000 -0.066 0.000 1.074 819 Q CA -2.213 53.253 55.803 -0.560 0.000 0.808 819 Q CB 4.975 33.143 28.738 -0.949 0.000 1.327 819 Q HN 0.781 8.898 8.270 -0.198 0.033 0.441 820 D N 2.704 123.106 120.400 0.003 0.000 2.619 820 D HA 0.585 5.553 4.640 0.173 -0.225 0.241 820 D C -0.011 176.356 176.300 0.113 0.000 1.087 820 D CA -1.722 52.352 54.000 0.124 0.000 0.851 820 D CB 3.804 44.693 40.800 0.149 0.000 1.474 820 D HN -0.123 8.200 8.370 -0.079 0.000 0.478 821 E N 2.453 122.750 120.200 0.161 0.000 3.065 821 E HA -0.474 3.928 4.350 0.086 0.000 0.277 821 E C -1.279 175.346 176.600 0.041 0.000 1.008 821 E CA 1.315 57.767 56.400 0.087 0.000 0.864 821 E CB -0.361 29.362 29.700 0.038 0.000 1.439 821 E HN 0.261 8.755 8.360 0.222 0.000 0.445 822 D N -4.492 116.003 120.400 0.159 0.000 2.751 822 D HA -0.265 4.521 4.640 0.243 0.000 0.233 822 D C -0.382 175.964 176.300 0.077 0.000 1.149 822 D CA 1.198 55.276 54.000 0.130 0.000 0.682 822 D CB -0.604 40.140 40.800 -0.093 0.000 1.068 822 D HN 0.089 8.571 8.370 0.290 0.062 0.429 823 G N -3.515 105.330 108.800 0.076 0.000 2.453 823 G HA2 0.074 4.079 3.960 0.075 0.000 0.184 823 G HA3 0.074 4.058 3.960 0.041 0.000 0.184 823 G C -1.479 173.473 174.900 0.086 0.000 1.342 823 G CA 0.380 45.521 45.100 0.068 0.000 0.771 823 G HN -0.072 8.245 8.290 0.069 0.015 0.956 824 D N 0.664 121.098 120.400 0.057 0.000 2.575 824 D HA 0.264 4.960 4.640 0.092 0.000 0.236 824 D C -2.257 174.031 176.300 -0.020 0.000 1.075 824 D CA -0.668 53.359 54.000 0.045 0.000 0.860 824 D CB 3.327 44.130 40.800 0.004 0.000 1.475 824 D HN -0.597 7.791 8.370 0.030 0.000 0.474 825 F N 1.200 121.095 119.950 -0.092 0.000 2.518 825 F HA 0.455 5.041 4.527 -0.165 -0.158 0.323 825 F C -0.773 174.902 175.800 -0.209 0.000 1.129 825 F CA -0.985 56.932 58.000 -0.139 0.000 0.920 825 F CB 3.132 42.086 39.000 -0.077 0.000 1.160 825 F HN 0.170 8.567 8.300 0.162 0.000 0.440 826 V N 6.657 126.410 119.914 -0.269 0.000 3.048 826 V HA 0.472 4.537 4.120 -0.092 0.000 0.303 826 V C -3.021 172.924 176.094 -0.248 0.000 1.214 826 V CA -2.109 60.011 62.300 -0.299 0.000 0.984 826 V CB 5.001 36.563 31.823 -0.434 0.000 1.054 826 V HN 0.983 8.842 8.190 -0.551 0.000 0.430 827 V N 6.089 126.016 119.914 0.023 0.000 2.680 827 V HA 0.249 4.524 4.120 0.258 0.000 0.309 827 V C -1.934 174.305 176.094 0.242 0.000 1.052 827 V CA -2.408 60.005 62.300 0.188 0.000 0.908 827 V CB 2.666 34.595 31.823 0.175 0.000 1.001 827 V HN 0.005 8.210 8.190 0.025 0.000 0.431 828 L N 3.662 125.058 121.223 0.289 0.000 2.257 828 L HA 0.840 5.443 4.340 0.165 -0.164 0.257 828 L C -1.685 175.256 176.870 0.117 0.000 1.033 828 L CA -2.264 52.693 54.840 0.195 0.000 0.835 828 L CB 2.732 44.906 42.059 0.191 0.000 1.398 828 L HN -0.109 8.317 8.230 0.327 0.000 0.429 829 G N -2.797 106.012 108.800 0.014 0.000 3.990 829 G HA2 0.044 4.075 3.960 0.118 0.000 0.204 829 G HA3 0.044 4.051 3.960 0.078 0.000 0.204 829 G C -0.801 174.062 174.900 -0.062 0.000 1.420 829 G CA 0.519 45.639 45.100 0.035 0.000 0.942 829 G HN -0.150 8.235 8.290 -0.038 -0.118 0.606 830 S N 2.002 117.663 115.700 -0.065 0.000 2.565 830 S HA 0.060 4.508 4.470 -0.035 0.000 0.274 830 S C -0.196 174.288 174.600 -0.193 0.000 1.309 830 S CA -0.185 57.969 58.200 -0.076 0.000 1.043 830 S CB 1.139 64.331 63.200 -0.013 0.000 0.939 830 S HN -0.179 8.116 8.310 -0.025 0.000 0.504 831 D N 6.886 127.186 120.400 -0.167 0.000 2.662 831 D HA -0.028 4.412 4.640 -0.333 0.000 0.228 831 D C -0.905 175.369 176.300 -0.043 0.000 1.090 831 D CA 1.069 54.981 54.000 -0.146 0.000 1.118 831 D CB -1.042 39.771 40.800 0.021 0.000 1.129 831 D HN 0.325 8.654 8.370 -0.070 0.000 0.472 832 E N 1.755 121.926 120.200 -0.049 0.000 3.027 832 E HA 0.067 4.563 4.350 -0.016 -0.155 0.221 832 E C 0.331 176.930 176.600 -0.002 0.000 1.070 832 E CA 0.787 57.177 56.400 -0.016 0.000 1.705 832 E CB 1.544 31.241 29.700 -0.006 0.000 1.998 832 E HN 0.264 8.505 8.360 -0.089 0.065 0.976 833 D N 1.472 121.885 120.400 0.021 0.000 2.144 833 D HA -0.229 4.466 4.640 0.091 0.000 0.199 833 D C 1.316 177.668 176.300 0.087 0.000 0.984 833 D CA 3.930 57.984 54.000 0.090 0.000 0.834 833 D CB -0.078 40.814 40.800 0.154 0.000 0.955 833 D HN -0.678 7.690 8.370 -0.003 0.000 0.465 834 W N -0.056 121.112 121.300 -0.220 0.000 2.388 834 W HA -0.414 4.009 4.660 -0.395 0.000 0.294 834 W C 0.352 176.771 176.519 -0.167 0.000 1.212 834 W CA 3.385 60.562 57.345 -0.280 0.000 1.271 834 W CB 0.197 29.449 29.460 -0.346 0.000 1.126 834 W HN -0.639 7.567 8.180 0.064 0.012 0.535 835 N N -0.801 117.780 118.700 -0.198 0.000 2.084 835 N HA -0.502 4.005 4.740 -0.388 0.000 0.190 835 N C 1.916 177.272 175.510 -0.256 0.000 1.030 835 N CA 3.461 56.353 53.050 -0.263 0.000 0.849 835 N CB -0.303 38.115 38.487 -0.115 0.000 1.012 835 N HN -0.208 8.020 8.380 -0.048 0.124 0.423 836 V N 0.966 120.794 119.914 -0.143 0.000 2.287 836 V HA -0.457 3.613 4.120 -0.084 0.000 0.248 836 V C 1.822 177.837 176.094 -0.131 0.000 1.053 836 V CA 4.220 66.468 62.300 -0.088 0.000 1.027 836 V CB -0.245 31.583 31.823 0.009 0.000 0.646 836 V HN -0.037 8.099 8.190 -0.089 0.000 0.447 837 A N -0.192 122.507 122.820 -0.201 0.000 1.858 837 A HA -0.324 3.986 4.320 -0.017 0.000 0.216 837 A C 1.832 179.147 177.584 -0.449 0.000 1.190 837 A CA 3.211 55.087 52.037 -0.269 0.000 0.617 837 A CB -0.688 17.991 19.000 -0.535 0.000 0.827 837 A HN 0.063 8.029 8.150 -0.185 0.073 0.443 838 K N -1.473 118.445 120.400 -0.804 0.000 2.032 838 K HA -0.429 3.480 4.320 -0.685 0.000 0.209 838 K C 2.491 178.876 176.600 -0.359 0.000 1.048 838 K CA 3.897 59.763 56.287 -0.701 0.000 0.927 838 K CB -0.186 31.821 32.500 -0.822 0.000 0.712 838 K HN 0.261 7.889 8.250 -1.038 0.000 0.441 839 E N -0.659 119.371 120.200 -0.284 0.000 2.077 839 E HA -0.374 3.882 4.350 -0.156 0.000 0.193 839 E C 2.271 178.796 176.600 -0.124 0.000 0.989 839 E CA 2.826 59.124 56.400 -0.169 0.000 0.800 839 E CB -0.239 29.383 29.700 -0.130 0.000 0.746 839 E HN -0.206 7.958 8.360 -0.326 0.000 0.452 840 M N 1.667 121.199 119.600 -0.114 0.000 2.065 840 M HA -0.457 3.998 4.480 -0.042 0.000 0.259 840 M C 1.764 178.029 176.300 -0.058 0.000 1.071 840 M CA 4.271 59.536 55.300 -0.058 0.000 1.109 840 M CB 0.086 32.679 32.600 -0.012 0.000 1.313 840 M HN 0.040 8.062 8.290 -0.144 0.181 0.408 841 L N -1.873 119.298 121.223 -0.086 0.000 2.013 841 L HA -0.475 3.898 4.340 -0.030 -0.050 0.212 841 L C 2.390 179.214 176.870 -0.077 0.000 1.073 841 L CA 2.931 57.727 54.840 -0.072 0.000 0.753 841 L CB -0.797 41.197 42.059 -0.109 0.000 0.890 841 L HN 0.368 8.414 8.230 -0.129 0.108 0.432 842 A N -2.190 120.567 122.820 -0.105 0.000 1.877 842 A HA -0.380 3.890 4.320 -0.084 0.000 0.216 842 A C 2.241 179.787 177.584 -0.064 0.000 1.186 842 A CA 3.137 55.120 52.037 -0.090 0.000 0.620 842 A CB -0.815 18.121 19.000 -0.106 0.000 0.822 842 A HN 0.132 8.198 8.150 -0.140 0.000 0.443 843 E N -1.534 118.629 120.200 -0.061 0.000 2.047 843 E HA -0.254 4.071 4.350 -0.042 0.000 0.191 843 E C 2.133 178.714 176.600 -0.032 0.000 0.987 843 E CA 2.125 58.498 56.400 -0.044 0.000 0.799 843 E CB 0.119 29.794 29.700 -0.042 0.000 0.752 843 E HN 0.091 8.294 8.360 -0.073 0.112 0.449 844 N N -2.629 116.054 118.700 -0.029 0.000 2.166 844 N HA -0.236 4.495 4.740 -0.015 0.000 0.186 844 N C 0.533 176.032 175.510 -0.017 0.000 1.019 844 N CA 1.117 54.157 53.050 -0.017 0.000 0.856 844 N CB 0.587 39.069 38.487 -0.008 0.000 0.993 844 N HN 0.178 8.425 8.380 -0.035 0.111 0.426 845 N N -5.902 112.783 118.700 -0.024 0.000 2.949 845 N HA -0.350 4.372 4.740 -0.031 0.000 0.192 845 N C -1.169 174.334 175.510 -0.013 0.000 0.979 845 N CA 1.354 54.391 53.050 -0.022 0.000 1.027 845 N CB -1.530 36.947 38.487 -0.018 0.000 0.992 845 N HN 0.008 8.253 8.380 -0.032 0.116 0.567 846 E N -0.663 119.536 120.200 -0.002 0.000 2.390 846 E HA -0.051 4.316 4.350 0.027 0.000 0.261 846 E C -0.854 175.758 176.600 0.020 0.000 1.076 846 E CA 0.020 56.434 56.400 0.022 0.000 0.905 846 E CB 0.726 30.449 29.700 0.038 0.000 0.984 846 E HN 0.063 8.322 8.360 -0.006 0.098 0.427 847 K N -0.918 119.515 120.400 0.055 0.000 2.590 847 K HA 0.068 4.380 4.320 -0.014 0.000 0.218 847 K C -1.131 175.508 176.600 0.064 0.000 1.536 847 K CA -0.402 55.899 56.287 0.023 0.000 1.013 847 K CB 1.456 33.947 32.500 -0.015 0.000 1.265 847 K HN 0.129 8.437 8.250 0.096 0.000 0.603 848 F N 1.698 121.637 119.950 -0.018 0.000 2.571 848 F HA -0.192 4.323 4.527 -0.020 0.000 0.384 848 F C -1.887 173.920 175.800 0.012 0.000 1.058 848 F CA 2.196 60.189 58.000 -0.011 0.000 1.200 848 F CB 0.463 39.457 39.000 -0.010 0.000 1.077 848 F HN -0.136 8.321 8.300 0.261 0.000 0.558 849 L N 7.181 128.222 121.223 -0.303 0.000 2.381 849 L HA 1.010 5.630 4.340 0.040 -0.255 0.268 849 L C -2.261 174.434 176.870 -0.291 0.000 0.997 849 L CA -1.798 52.968 54.840 -0.124 0.000 0.818 849 L CB 4.683 46.755 42.059 0.022 0.000 1.310 849 L HN 0.262 8.113 8.230 -0.631 0.000 0.416 850 N N 3.724 122.351 118.700 -0.121 0.000 2.240 850 N HA 0.818 5.622 4.740 -0.193 -0.180 0.302 850 N C -1.522 173.973 175.510 -0.023 0.000 1.106 850 N CA -1.031 51.953 53.050 -0.109 0.000 0.778 850 N CB 4.515 42.991 38.487 -0.018 0.000 1.431 850 N HN 0.468 8.797 8.380 -0.038 0.028 0.479 851 I N 0.210 120.855 120.570 0.124 0.000 2.447 851 I HA 0.888 5.528 4.170 0.222 -0.337 0.287 851 I C -1.116 175.228 176.117 0.378 0.000 1.023 851 I CA -2.596 58.863 61.300 0.265 0.000 1.083 851 I CB 1.391 39.612 38.000 0.368 0.000 1.245 851 I HN 1.045 9.193 8.210 0.121 0.134 0.434 852 R N 6.694 127.474 120.500 0.466 0.000 2.460 852 R HA 0.737 5.514 4.340 0.397 -0.200 0.303 852 R C -1.528 174.999 176.300 0.378 0.000 0.968 852 R CA -1.854 54.534 56.100 0.479 0.000 0.889 852 R CB 3.245 33.909 30.300 0.607 0.000 1.123 852 R HN 0.649 9.069 8.270 0.465 0.129 0.455 853 L N 4.671 126.042 121.223 0.246 0.000 2.346 853 L HA 0.435 4.769 4.340 -0.010 0.000 0.276 853 L C -1.780 175.156 176.870 0.110 0.000 1.006 853 L CA -1.420 53.466 54.840 0.076 0.000 0.817 853 L CB 2.858 44.902 42.059 -0.025 0.000 1.272 853 L HN 0.013 8.380 8.230 0.228 0.000 0.421 854 Y N 0.000 120.321 120.300 0.035 0.000 0.000 854 Y HA 0.000 4.632 4.550 0.008 -0.077 0.000 854 Y CA 0.000 58.109 58.100 0.015 0.000 0.000 854 Y CB 0.000 38.465 38.460 0.009 0.000 0.000 854 Y HN 0.000 7.820 8.280 -0.766 0.000 0.000