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 1msz_1_A DATA FIRST_RESID 725 DATA SEQUENCE GVDHFRAMIV EFMASKKMQL EFPPSLNSHD RLRVHQIAEE HGLRHDSSGE DATA SEQUENCE GKRRFITVSK RA 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 725 G HA2 0.000 nan 3.960 nan 0.000 0.244 725 G HA3 0.000 3.976 3.960 0.027 0.000 0.244 725 G C 0.000 174.901 174.900 0.002 0.000 0.946 725 G CA 0.000 45.108 45.100 0.014 0.000 0.502 726 V N 1.588 121.529 119.914 0.044 0.000 2.524 726 V HA 0.164 4.174 4.120 -0.183 0.000 0.297 726 V C -0.901 175.141 176.094 -0.087 0.000 1.035 726 V CA -1.295 60.973 62.300 -0.052 0.000 0.867 726 V CB 3.307 35.186 31.823 0.093 0.000 1.004 726 V HN -0.444 7.805 8.190 0.098 0.000 0.426 727 D N 6.637 126.897 120.400 -0.233 0.000 2.312 727 D HA -0.133 4.488 4.640 -0.031 0.000 0.211 727 D C 1.303 177.545 176.300 -0.096 0.000 0.964 727 D CA 1.822 55.748 54.000 -0.124 0.000 0.877 727 D CB 0.362 41.099 40.800 -0.104 0.000 0.924 727 D HN 0.488 8.659 8.370 -0.331 0.000 0.515 728 H N -0.582 118.390 119.070 -0.164 0.000 2.319 728 H HA -0.356 4.104 4.556 -0.160 0.000 0.297 728 H C 2.318 177.471 175.328 -0.290 0.000 1.097 728 H CA 2.840 58.723 56.048 -0.274 0.000 1.285 728 H CB -0.157 29.333 29.762 -0.453 0.000 1.368 728 H HN 0.190 8.012 8.280 -0.709 0.033 0.495 729 F N -2.244 117.734 119.950 0.047 0.000 2.102 729 F HA -0.324 4.153 4.527 -0.083 0.000 0.298 729 F C 1.764 177.562 175.800 -0.002 0.000 1.105 729 F CA 3.586 61.531 58.000 -0.091 0.000 1.239 729 F CB -0.736 38.094 39.000 -0.284 0.000 0.991 729 F HN -0.653 7.336 8.300 -0.518 0.000 0.474 730 R N 0.128 120.730 120.500 0.170 0.000 2.094 730 R HA -0.599 3.858 4.340 0.194 0.000 0.239 730 R C 1.861 178.263 176.300 0.169 0.000 1.137 730 R CA 3.792 59.988 56.100 0.161 0.000 0.943 730 R CB -0.219 30.147 30.300 0.111 0.000 0.850 730 R HN -0.527 7.739 8.270 0.133 0.084 0.433 731 A N -1.411 121.486 122.820 0.127 0.000 1.940 731 A HA -0.316 4.073 4.320 0.114 0.000 0.219 731 A C 2.434 180.115 177.584 0.162 0.000 1.176 731 A CA 3.073 55.183 52.037 0.121 0.000 0.631 731 A CB -0.913 18.140 19.000 0.089 0.000 0.814 731 A HN 0.211 8.418 8.150 0.095 0.000 0.446 732 M N -1.063 118.663 119.600 0.209 0.000 2.086 732 M HA -0.459 4.151 4.480 0.216 0.000 0.261 732 M C 2.312 178.845 176.300 0.388 0.000 1.067 732 M CA 4.423 59.902 55.300 0.298 0.000 1.116 732 M CB 0.001 32.867 32.600 0.444 0.000 1.348 732 M HN -0.357 7.970 8.290 0.181 0.072 0.407 733 I N -0.776 120.069 120.570 0.459 0.000 2.361 733 I HA -0.472 4.100 4.170 0.669 0.000 0.251 733 I C 2.150 178.462 176.117 0.325 0.000 1.133 733 I CA 3.798 65.401 61.300 0.505 0.000 1.413 733 I CB -1.047 37.243 38.000 0.483 0.000 1.073 733 I HN 0.506 8.963 8.210 0.411 0.000 0.424 734 V N 0.678 120.724 119.914 0.219 0.000 2.358 734 V HA -0.521 3.620 4.120 0.034 0.000 0.246 734 V C 1.872 178.020 176.094 0.091 0.000 1.047 734 V CA 4.511 66.876 62.300 0.108 0.000 1.035 734 V CB -1.064 30.820 31.823 0.103 0.000 0.658 734 V HN 0.515 8.645 8.190 0.232 0.200 0.452 735 E N 1.232 121.515 120.200 0.138 0.000 2.051 735 E HA -0.380 4.015 4.350 0.075 0.000 0.192 735 E C 2.158 178.849 176.600 0.152 0.000 0.991 735 E CA 3.420 59.892 56.400 0.121 0.000 0.799 735 E CB -0.197 29.576 29.700 0.123 0.000 0.748 735 E HN -0.276 8.185 8.360 0.169 0.000 0.449 736 F N 0.570 120.547 119.950 0.044 0.000 2.171 736 F HA -0.354 4.179 4.527 0.009 0.000 0.300 736 F C 1.559 177.366 175.800 0.011 0.000 1.090 736 F CA 2.740 60.757 58.000 0.028 0.000 1.293 736 F CB -0.019 39.014 39.000 0.055 0.000 1.013 736 F HN -0.055 8.470 8.300 0.374 0.000 0.486 737 M N -1.352 118.137 119.600 -0.185 0.000 2.064 737 M HA -0.435 3.769 4.480 -0.460 0.000 0.260 737 M C 2.194 178.373 176.300 -0.201 0.000 1.073 737 M CA 2.493 57.612 55.300 -0.301 0.000 1.124 737 M CB -0.918 31.507 32.600 -0.291 0.000 1.326 737 M HN 0.142 8.260 8.290 0.022 0.185 0.410 738 A N -2.438 120.320 122.820 -0.104 0.000 1.908 738 A HA -0.269 4.005 4.320 -0.077 0.000 0.218 738 A C 1.945 179.495 177.584 -0.057 0.000 1.181 738 A CA 2.613 54.611 52.037 -0.066 0.000 0.627 738 A CB -0.510 18.474 19.000 -0.027 0.000 0.818 738 A HN 0.051 8.162 8.150 -0.065 0.000 0.445 739 S N -3.243 112.434 115.700 -0.039 0.000 2.406 739 S HA -0.209 4.256 4.470 -0.008 0.000 0.228 739 S C 0.143 174.710 174.600 -0.054 0.000 1.020 739 S CA 1.169 59.359 58.200 -0.015 0.000 0.965 739 S CB 0.336 63.565 63.200 0.048 0.000 0.798 739 S HN -0.080 8.112 8.310 -0.020 0.106 0.488 740 K N -2.012 118.295 120.400 -0.154 0.000 3.311 740 K HA -0.381 3.766 4.320 -0.423 -0.081 0.270 740 K C -0.296 176.243 176.600 -0.102 0.000 0.927 740 K CA 1.116 57.273 56.287 -0.218 0.000 0.706 740 K CB -2.708 29.693 32.500 -0.165 0.000 1.418 740 K HN -0.186 7.746 8.250 -0.208 0.193 0.459 741 K N -1.957 118.441 120.400 -0.005 0.000 1.969 741 K HA -0.300 4.059 4.320 0.064 0.000 0.220 741 K C -0.011 176.658 176.600 0.114 0.000 1.040 741 K CA 2.228 58.581 56.287 0.110 0.000 0.981 741 K CB 0.218 32.856 32.500 0.229 0.000 0.746 741 K HN -0.202 8.050 8.250 0.003 0.000 0.444 742 M N -7.612 112.129 119.600 0.234 0.000 1.528 742 M HA 0.193 4.742 4.480 0.115 0.000 0.169 742 M C -2.224 174.270 176.300 0.323 0.000 1.321 742 M CA 1.013 56.424 55.300 0.185 0.000 0.724 742 M CB 1.950 34.619 32.600 0.115 0.000 1.626 742 M HN -0.131 8.439 8.290 0.467 0.000 0.623 743 Q N -2.750 117.245 119.800 0.324 0.000 2.553 743 Q HA 0.672 5.447 4.340 0.502 -0.133 0.293 743 Q C -1.542 174.297 176.000 -0.269 0.000 1.038 743 Q CA -1.486 54.443 55.803 0.210 0.000 0.777 743 Q CB 3.654 32.459 28.738 0.112 0.000 1.487 743 Q HN -0.352 8.050 8.270 0.221 0.000 0.426 744 L N 0.319 121.154 121.223 -0.647 0.000 2.470 744 L HA 0.451 4.405 4.340 -0.643 0.000 0.268 744 L C -2.106 174.435 176.870 -0.547 0.000 0.964 744 L CA -0.444 53.873 54.840 -0.872 0.000 0.839 744 L CB 3.711 44.785 42.059 -1.642 0.000 1.276 744 L HN 0.671 8.662 8.230 -0.399 0.000 0.403 745 E N 5.640 125.590 120.200 -0.417 0.000 2.081 745 E HA 0.377 4.916 4.350 0.048 -0.160 0.281 745 E C -0.633 175.810 176.600 -0.262 0.000 0.986 745 E CA -0.499 55.783 56.400 -0.197 0.000 0.796 745 E CB 0.894 30.414 29.700 -0.301 0.000 1.085 745 E HN 0.239 8.341 8.360 -0.430 0.000 0.398 746 F N 6.100 126.065 119.950 0.024 0.000 2.379 746 F HA 0.399 4.945 4.527 0.031 0.000 0.332 746 F C -1.522 174.319 175.800 0.068 0.000 1.096 746 F CA -1.936 56.084 58.000 0.034 0.000 1.105 746 F CB 1.531 40.537 39.000 0.009 0.000 1.189 746 F HN 0.858 9.179 8.300 0.214 0.108 0.515 747 P HA 0.323 4.835 4.420 0.152 0.000 0.272 747 P C -0.916 176.479 177.300 0.158 0.000 1.230 747 P CA -1.380 61.827 63.100 0.180 0.000 0.788 747 P CB -0.272 31.518 31.700 0.151 0.000 0.949 748 P HA -0.183 4.292 4.420 0.091 0.000 0.222 748 P C 0.815 178.153 177.300 0.064 0.000 1.147 748 P CA 1.547 64.707 63.100 0.101 0.000 0.790 748 P CB -0.207 31.554 31.700 0.102 0.000 0.780 749 S N -2.338 113.408 115.700 0.076 0.000 2.528 749 S HA -0.173 4.332 4.470 0.059 0.000 0.244 749 S C -0.396 174.237 174.600 0.056 0.000 0.982 749 S CA 0.795 59.037 58.200 0.070 0.000 0.953 749 S CB -0.489 62.766 63.200 0.091 0.000 0.754 749 S HN -0.094 8.237 8.310 0.093 0.035 0.529 750 L N 1.749 122.980 121.223 0.012 0.000 2.530 750 L HA -0.111 4.209 4.340 -0.034 0.000 0.273 750 L C -0.240 176.611 176.870 -0.031 0.000 1.141 750 L CA -0.278 54.524 54.840 -0.064 0.000 0.905 750 L CB -1.428 40.497 42.059 -0.224 0.000 1.202 750 L HN -0.921 7.233 8.230 0.012 0.083 0.473 751 N N 5.887 124.592 118.700 0.008 0.000 2.004 751 N HA -0.373 4.384 4.740 0.029 0.000 0.196 751 N C 1.583 177.099 175.510 0.010 0.000 1.064 751 N CA 4.030 57.099 53.050 0.031 0.000 0.855 751 N CB 0.535 39.064 38.487 0.071 0.000 1.056 751 N HN 0.010 8.556 8.380 0.028 -0.150 0.423 752 S N -3.774 111.934 115.700 0.013 0.000 4.471 752 S HA 0.165 4.592 4.470 -0.071 0.000 0.191 752 S C 0.441 174.974 174.600 -0.112 0.000 1.128 752 S CA 1.425 59.581 58.200 -0.073 0.000 1.153 752 S CB 0.881 63.998 63.200 -0.138 0.000 1.583 752 S HN -0.423 7.929 8.310 0.070 0.000 0.590 753 H N 2.614 121.650 119.070 -0.056 0.000 2.422 753 H HA -0.175 4.347 4.556 -0.056 0.000 0.298 753 H C 1.670 176.922 175.328 -0.127 0.000 1.098 753 H CA 3.485 59.494 56.048 -0.065 0.000 1.315 753 H CB -0.168 29.573 29.762 -0.035 0.000 1.382 753 H HN 0.519 8.900 8.280 0.168 0.000 0.523 754 D N -0.575 119.788 120.400 -0.061 0.000 2.123 754 D HA -0.126 4.341 4.640 -0.288 0.000 0.200 754 D C 1.926 177.905 176.300 -0.535 0.000 0.976 754 D CA 3.664 57.463 54.000 -0.335 0.000 0.831 754 D CB -0.690 39.914 40.800 -0.326 0.000 0.974 754 D HN 0.475 8.841 8.370 -0.001 0.004 0.469 755 R N 0.761 121.035 120.500 -0.377 0.000 2.066 755 R HA -0.316 3.688 4.340 -0.560 0.000 0.232 755 R C 1.878 177.920 176.300 -0.430 0.000 1.131 755 R CA 3.471 59.311 56.100 -0.433 0.000 0.955 755 R CB -0.011 30.137 30.300 -0.254 0.000 0.851 755 R HN -0.629 7.408 8.270 -0.239 0.090 0.432 756 L N -1.169 119.953 121.223 -0.168 0.000 2.079 756 L HA -0.298 4.150 4.340 0.181 0.000 0.210 756 L C 1.567 178.366 176.870 -0.118 0.000 1.081 756 L CA 3.420 58.239 54.840 -0.036 0.000 0.752 756 L CB -0.178 41.844 42.059 -0.062 0.000 0.896 756 L HN 0.482 8.621 8.230 -0.152 0.000 0.433 757 R N -1.354 119.035 120.500 -0.183 0.000 2.070 757 R HA -0.276 4.151 4.340 -0.106 -0.150 0.233 757 R C 2.284 178.446 176.300 -0.231 0.000 1.137 757 R CA 2.494 58.492 56.100 -0.171 0.000 0.945 757 R CB -0.659 29.557 30.300 -0.140 0.000 0.845 757 R HN -0.172 7.788 8.270 -0.197 0.191 0.430 758 V N 0.232 119.905 119.914 -0.403 0.000 2.282 758 V HA -0.636 3.315 4.120 -0.281 0.000 0.249 758 V C 2.084 178.040 176.094 -0.231 0.000 1.057 758 V CA 4.790 66.865 62.300 -0.375 0.000 1.032 758 V CB -0.372 31.110 31.823 -0.569 0.000 0.645 758 V HN 0.233 8.100 8.190 -0.539 0.000 0.447 759 H N -0.843 118.047 119.070 -0.301 0.000 2.289 759 H HA -0.302 3.739 4.556 -0.858 0.000 0.296 759 H C 3.018 178.010 175.328 -0.561 0.000 1.091 759 H CA 3.116 58.772 56.048 -0.653 0.000 1.274 759 H CB -0.795 28.602 29.762 -0.607 0.000 1.364 759 H HN 0.115 8.106 8.280 -0.481 0.000 0.490 760 Q N -1.079 118.614 119.800 -0.178 0.000 2.030 760 Q HA -0.373 3.894 4.340 -0.121 0.000 0.204 760 Q C 2.800 178.734 176.000 -0.110 0.000 0.986 760 Q CA 3.628 59.356 55.803 -0.125 0.000 0.843 760 Q CB 0.067 28.752 28.738 -0.088 0.000 0.904 760 Q HN 0.057 8.250 8.270 -0.129 0.000 0.420 761 I N -0.448 120.065 120.570 -0.095 0.000 2.163 761 I HA -0.574 3.456 4.170 -0.233 0.000 0.243 761 I C 1.724 177.817 176.117 -0.040 0.000 1.085 761 I CA 3.648 64.886 61.300 -0.103 0.000 1.347 761 I CB -0.431 37.585 38.000 0.027 0.000 1.044 761 I HN 0.193 8.350 8.210 -0.089 0.000 0.408 762 A N -0.857 122.025 122.820 0.103 0.000 1.908 762 A HA -0.435 4.091 4.320 0.343 0.000 0.218 762 A C 1.719 179.449 177.584 0.244 0.000 1.181 762 A CA 3.438 55.630 52.037 0.259 0.000 0.627 762 A CB -1.035 18.177 19.000 0.354 0.000 0.818 762 A HN -0.097 8.080 8.150 0.046 0.000 0.445 763 E N -2.009 118.292 120.200 0.168 0.000 2.107 763 E HA -0.295 4.216 4.350 0.268 0.000 0.191 763 E C 1.783 178.419 176.600 0.061 0.000 0.982 763 E CA 2.540 59.047 56.400 0.179 0.000 0.809 763 E CB -0.058 29.729 29.700 0.145 0.000 0.756 763 E HN -0.003 8.205 8.360 0.038 0.175 0.459 764 E N -2.248 117.922 120.200 -0.050 0.000 2.106 764 E HA -0.229 4.085 4.350 -0.061 0.000 0.192 764 E C 0.975 177.515 176.600 -0.099 0.000 0.984 764 E CA 1.948 58.270 56.400 -0.129 0.000 0.806 764 E CB 0.481 30.021 29.700 -0.267 0.000 0.750 764 E HN -0.323 7.983 8.360 -0.091 0.000 0.458 765 H N -2.736 116.375 119.070 0.069 0.000 2.839 765 H HA 0.143 4.724 4.556 0.042 0.000 0.211 765 H C 0.447 175.811 175.328 0.060 0.000 1.535 765 H CA -0.057 56.026 56.048 0.058 0.000 1.621 765 H CB 1.150 30.951 29.762 0.065 0.000 1.522 765 H HN -0.453 7.683 8.280 -0.088 0.091 0.873 766 G N -1.521 107.405 108.800 0.209 0.000 4.928 766 G HA2 0.297 4.324 3.960 0.111 0.000 0.321 766 G HA3 0.297 4.304 3.960 0.078 0.000 0.321 766 G C -2.426 172.546 174.900 0.120 0.000 1.455 766 G CA -0.187 44.984 45.100 0.119 0.000 1.081 766 G HN 0.273 8.709 8.290 0.244 0.000 0.569 767 L N 0.072 121.405 121.223 0.184 0.000 2.362 767 L HA 0.768 5.385 4.340 0.159 -0.181 0.275 767 L C -1.286 175.704 176.870 0.200 0.000 0.998 767 L CA -1.805 53.162 54.840 0.211 0.000 0.820 767 L CB 3.202 45.453 42.059 0.319 0.000 1.270 767 L HN -0.052 8.311 8.230 0.221 0.000 0.415 768 R N 3.975 124.558 120.500 0.138 0.000 2.248 768 R HA 0.106 4.405 4.340 -0.067 0.000 0.337 768 R C -0.968 175.405 176.300 0.122 0.000 1.085 768 R CA -0.839 55.285 56.100 0.040 0.000 0.934 768 R CB 0.551 30.860 30.300 0.015 0.000 1.034 768 R HN 0.328 8.687 8.270 0.149 0.000 0.465 769 H N 2.996 122.162 119.070 0.160 0.000 2.527 769 H HA 0.795 5.671 4.556 0.217 -0.190 0.321 769 H C -0.630 174.805 175.328 0.177 0.000 1.087 769 H CA -1.925 54.255 56.048 0.219 0.000 1.337 769 H CB 0.999 30.966 29.762 0.342 0.000 1.440 769 H HN 0.215 8.283 8.280 -0.353 0.000 0.490 770 D N 2.355 122.907 120.400 0.255 0.000 2.622 770 D HA 0.211 4.955 4.640 0.173 0.000 0.255 770 D C -1.899 174.474 176.300 0.120 0.000 1.246 770 D CA -1.045 53.045 54.000 0.150 0.000 0.795 770 D CB 3.149 43.970 40.800 0.035 0.000 1.369 770 D HN 0.783 9.309 8.370 0.261 0.000 0.425 771 S N 0.653 116.381 115.700 0.047 0.000 2.616 771 S HA 0.583 5.137 4.470 -0.061 -0.121 0.277 771 S C -0.499 173.970 174.600 -0.218 0.000 1.234 771 S CA 0.334 58.496 58.200 -0.064 0.000 1.028 771 S CB 1.606 64.787 63.200 -0.032 0.000 0.988 771 S HN 0.126 8.456 8.310 0.034 0.000 0.522 772 S N 1.098 116.491 115.700 -0.512 0.000 2.638 772 S HA 0.326 4.541 4.470 -0.425 0.000 0.274 772 S C -1.627 172.351 174.600 -1.038 0.000 1.157 772 S CA -0.228 57.502 58.200 -0.783 0.000 0.826 772 S CB 3.607 66.198 63.200 -1.016 0.000 1.139 772 S HN 0.702 8.663 8.310 -0.581 0.000 0.474 773 G N 0.429 108.855 108.800 -0.623 0.000 2.576 773 G HA2 -0.155 3.880 3.960 0.125 0.000 0.686 773 G HA3 -0.155 3.725 3.960 -0.134 0.000 0.686 773 G C -1.153 173.712 174.900 -0.057 0.000 1.242 773 G CA -0.059 44.937 45.100 -0.175 0.000 0.819 773 G HN 0.030 8.077 8.290 -0.405 0.000 0.655 774 E N 1.391 121.610 120.200 0.031 0.000 2.052 774 E HA 0.042 4.390 4.350 -0.003 0.000 0.192 774 E C 0.660 177.270 176.600 0.016 0.000 0.958 774 E CA 0.723 57.134 56.400 0.018 0.000 0.835 774 E CB 0.254 29.975 29.700 0.036 0.000 0.811 774 E HN 0.568 8.984 8.360 0.094 0.000 0.462 775 G N -0.456 108.364 108.800 0.034 0.000 2.945 775 G HA2 0.101 4.072 3.960 0.018 0.000 0.156 775 G HA3 0.101 4.079 3.960 0.030 0.000 0.156 775 G C -0.686 174.235 174.900 0.035 0.000 1.375 775 G CA -0.516 44.601 45.100 0.029 0.000 1.039 775 G HN -0.111 8.209 8.290 0.051 0.000 0.586 776 K N -0.247 120.174 120.400 0.036 0.000 2.668 776 K HA -0.018 4.323 4.320 0.035 0.000 0.204 776 K C -0.065 176.570 176.600 0.058 0.000 1.016 776 K CA 0.494 56.805 56.287 0.039 0.000 1.131 776 K CB -0.819 31.699 32.500 0.031 0.000 0.891 776 K HN 0.092 8.361 8.250 0.032 0.000 0.499 777 R N -1.320 119.230 120.500 0.083 0.000 2.816 777 R HA 0.070 4.478 4.340 0.115 0.000 0.382 777 R C -0.727 175.707 176.300 0.222 0.000 1.140 777 R CA -1.134 55.044 56.100 0.130 0.000 1.050 777 R CB 0.056 30.424 30.300 0.114 0.000 1.396 777 R HN -0.873 7.306 8.270 0.077 0.138 0.583 778 R N 0.828 121.413 120.500 0.142 0.000 2.784 778 R HA -0.112 4.356 4.340 -0.020 -0.140 0.266 778 R C -0.774 175.673 176.300 0.246 0.000 1.044 778 R CA 1.215 57.365 56.100 0.083 0.000 1.151 778 R CB 1.190 31.497 30.300 0.013 0.000 1.037 778 R HN -0.259 7.999 8.270 0.095 0.069 0.478 779 F N -2.903 117.061 119.950 0.023 0.000 2.831 779 F HA 0.293 4.838 4.527 0.029 0.000 0.318 779 F C -2.847 172.974 175.800 0.035 0.000 1.174 779 F CA -2.026 55.991 58.000 0.027 0.000 0.918 779 F CB 1.909 40.922 39.000 0.020 0.000 1.364 779 F HN 0.423 8.498 8.300 -0.374 0.000 0.475 780 I N -0.004 120.713 120.570 0.246 0.000 2.404 780 I HA 0.576 4.898 4.170 0.060 -0.116 0.293 780 I C -1.817 174.461 176.117 0.270 0.000 0.992 780 I CA -2.038 59.353 61.300 0.151 0.000 1.149 780 I CB 3.283 41.309 38.000 0.043 0.000 1.315 780 I HN 0.356 8.793 8.210 0.379 0.000 0.446 781 T N 10.733 125.409 114.554 0.203 0.000 2.863 781 T HA 0.741 5.383 4.350 0.197 -0.174 0.285 781 T C -1.505 173.321 174.700 0.210 0.000 1.009 781 T CA -1.235 60.989 62.100 0.206 0.000 0.989 781 T CB 2.170 71.147 68.868 0.182 0.000 1.004 781 T HN 0.953 9.171 8.240 0.139 0.106 0.455 782 V N 1.278 121.306 119.914 0.190 0.000 2.638 782 V HA 0.821 5.324 4.120 0.304 -0.201 0.306 782 V C -1.902 174.383 176.094 0.319 0.000 1.052 782 V CA -2.802 59.675 62.300 0.294 0.000 0.885 782 V CB 2.653 34.719 31.823 0.404 0.000 0.999 782 V HN 0.611 8.848 8.190 0.077 0.000 0.424 783 S N 5.365 121.260 115.700 0.325 0.000 2.472 783 S HA 0.438 5.236 4.470 0.360 -0.113 0.303 783 S C -0.615 174.145 174.600 0.268 0.000 1.099 783 S CA -1.062 57.318 58.200 0.300 0.000 1.077 783 S CB 2.392 65.693 63.200 0.169 0.000 1.031 783 S HN 0.590 8.962 8.310 0.286 0.110 0.487 784 K N 5.158 125.677 120.400 0.197 0.000 2.310 784 K HA 0.078 4.361 4.320 -0.062 0.000 0.290 784 K C -0.079 176.516 176.600 -0.009 0.000 1.077 784 K CA -0.538 55.724 56.287 -0.040 0.000 0.922 784 K CB 0.241 32.563 32.500 -0.296 0.000 1.057 784 K HN 0.537 8.946 8.250 0.267 0.000 0.479 785 R N 6.000 126.500 120.500 0.001 0.000 2.288 785 R HA -0.053 4.293 4.340 0.011 0.000 0.330 785 R C -0.521 175.762 176.300 -0.027 0.000 1.069 785 R CA -0.272 55.829 56.100 0.003 0.000 0.941 785 R CB -0.547 29.763 30.300 0.016 0.000 0.998 785 R HN -0.045 8.230 8.270 0.008 0.000 0.452 786 A N 0.000 122.802 122.820 -0.029 0.000 0.000 786 A HA 0.000 4.277 4.320 -0.071 0.000 0.000 786 A CA 0.000 52.011 52.037 -0.044 0.000 0.000 786 A CB 0.000 18.983 19.000 -0.028 0.000 0.000 786 A HN 0.000 8.141 8.150 -0.015 0.000 0.000