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 2knc_1_B DATA FIRST_RESID 684 DATA SEQUENCE GAMGSKGPDI LVVLLSVMGA ILLIGLAALL IWKLLITIHD RKEFAKFEEE DATA SEQUENCE RARAKWDTAN NPLYKEATST FTNITYRGT 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 684 G HA2 0.000 nan 3.960 nan 0.000 0.244 684 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 684 G C 0.000 174.898 174.900 -0.003 0.000 0.946 684 G CA 0.000 45.099 45.100 -0.003 0.000 0.502 685 A N 2.203 125.022 122.820 -0.002 0.000 3.017 685 A HA -0.006 4.312 4.320 -0.002 0.000 0.283 685 A C -0.145 177.438 177.584 -0.002 0.000 1.892 685 A CA 0.434 52.470 52.037 -0.002 0.000 1.469 685 A CB -1.010 17.989 19.000 -0.002 0.000 0.999 685 A HN 0.422 8.570 8.150 -0.002 0.000 0.605 686 M N 0.007 119.606 119.600 -0.003 0.000 3.616 686 M HA -0.476 4.002 4.480 -0.003 0.000 0.163 686 M C -0.399 175.899 176.300 -0.003 0.000 1.444 686 M CA 0.442 55.741 55.300 -0.003 0.000 0.961 686 M CB -2.449 30.149 32.600 -0.003 0.000 1.306 686 M HN 0.446 8.709 8.290 -0.003 0.026 0.505 687 G N -0.403 108.395 108.800 -0.003 0.000 2.750 687 G HA2 -0.324 3.635 3.960 -0.003 0.000 0.228 687 G HA3 -0.324 3.635 3.960 -0.003 0.000 0.228 687 G C -0.562 174.337 174.900 -0.003 0.000 1.367 687 G CA -0.832 44.266 45.100 -0.003 0.000 0.871 687 G HN 0.160 8.449 8.290 -0.003 0.000 0.560 688 S N -0.485 115.213 115.700 -0.002 0.000 2.534 688 S HA -0.005 4.463 4.470 -0.002 0.000 0.241 688 S C -0.276 174.323 174.600 -0.002 0.000 1.334 688 S CA 1.207 59.406 58.200 -0.002 0.000 0.978 688 S CB 1.106 64.305 63.200 -0.002 0.000 0.925 688 S HN 0.155 8.463 8.310 -0.003 0.000 0.522 689 K N -0.999 119.400 120.400 -0.002 0.000 2.868 689 K HA 0.133 4.452 4.320 -0.002 0.000 0.197 689 K C 1.825 178.424 176.600 -0.002 0.000 1.543 689 K CA 0.379 56.665 56.287 -0.002 0.000 1.212 689 K CB 0.449 32.948 32.500 -0.002 0.000 1.840 689 K HN -0.155 8.093 8.250 -0.002 0.000 0.571 690 G N 1.704 110.503 108.800 -0.002 0.000 2.480 690 G HA2 -0.064 3.895 3.960 -0.001 0.000 0.216 690 G HA3 -0.064 3.895 3.960 -0.001 0.000 0.216 690 G C -0.738 174.162 174.900 -0.002 0.000 1.200 690 G CA 1.009 46.108 45.100 -0.002 0.000 0.782 690 G HN -0.012 8.277 8.290 -0.002 0.000 0.554 691 P HA -0.065 4.354 4.420 -0.002 0.000 0.259 691 P C -0.497 176.802 177.300 -0.002 0.000 1.353 691 P CA 0.479 63.578 63.100 -0.002 0.000 0.727 691 P CB 0.324 32.023 31.700 -0.002 0.000 1.300 692 D N -4.217 116.182 120.400 -0.002 0.000 1.921 692 D HA -0.090 4.549 4.640 -0.002 0.000 0.470 692 D C -0.037 176.261 176.300 -0.002 0.000 0.957 692 D CA 0.075 54.074 54.000 -0.002 0.000 0.974 692 D CB 0.814 41.613 40.800 -0.002 0.000 1.682 692 D HN 0.079 8.448 8.370 -0.002 0.000 0.528 693 I N -1.244 119.325 120.570 -0.002 0.000 3.419 693 I HA -0.396 3.773 4.170 -0.003 0.000 0.221 693 I C 0.141 176.257 176.117 -0.003 0.000 0.504 693 I CA 1.082 62.380 61.300 -0.003 0.000 1.341 693 I CB -0.009 37.990 38.000 -0.003 0.000 1.099 693 I HN -0.243 7.966 8.210 -0.002 0.000 0.328 694 L N -1.331 119.890 121.223 -0.003 0.000 2.049 694 L HA -0.225 4.113 4.340 -0.003 0.000 0.203 694 L C 0.950 177.818 176.870 -0.003 0.000 1.074 694 L CA 3.397 58.236 54.840 -0.003 0.000 0.749 694 L CB -0.725 41.333 42.059 -0.002 0.000 0.907 694 L HN -0.031 8.044 8.230 -0.002 0.153 0.439 695 V N -1.120 118.792 119.914 -0.002 0.000 2.255 695 V HA -0.519 3.600 4.120 -0.002 0.000 0.247 695 V C 1.843 177.935 176.094 -0.003 0.000 1.051 695 V CA 4.686 66.985 62.300 -0.002 0.000 1.018 695 V CB -0.700 31.121 31.823 -0.002 0.000 0.641 695 V HN -0.489 7.699 8.190 -0.002 0.000 0.445 696 V N -3.926 115.987 119.914 -0.003 0.000 2.332 696 V HA -0.369 3.750 4.120 -0.003 0.000 0.248 696 V C 1.471 177.562 176.094 -0.003 0.000 1.055 696 V CA 3.242 65.541 62.300 -0.003 0.000 1.038 696 V CB -0.523 31.299 31.823 -0.003 0.000 0.651 696 V HN -0.437 7.751 8.190 -0.003 0.000 0.450 697 L N 0.361 121.582 121.223 -0.003 0.000 2.093 697 L HA -0.239 4.098 4.340 -0.004 0.000 0.208 697 L C 1.579 178.447 176.870 -0.004 0.000 1.085 697 L CA 2.537 57.374 54.840 -0.004 0.000 0.755 697 L CB -0.372 41.684 42.059 -0.004 0.000 0.904 697 L HN -0.667 7.557 8.230 -0.003 0.004 0.435 698 L N -1.523 119.698 121.223 -0.003 0.000 2.013 698 L HA -0.587 3.751 4.340 -0.003 0.000 0.212 698 L C 1.963 178.831 176.870 -0.004 0.000 1.073 698 L CA 3.763 58.601 54.840 -0.003 0.000 0.753 698 L CB -0.649 41.408 42.059 -0.003 0.000 0.890 698 L HN 0.629 8.665 8.230 -0.003 0.192 0.432 699 S N -1.366 114.331 115.700 -0.003 0.000 2.356 699 S HA -0.305 4.163 4.470 -0.003 0.000 0.223 699 S C 2.008 176.605 174.600 -0.004 0.000 1.032 699 S CA 3.552 61.749 58.200 -0.004 0.000 1.005 699 S CB -0.256 62.942 63.200 -0.003 0.000 0.867 699 S HN -0.654 7.653 8.310 -0.003 0.001 0.449 700 V N 1.982 121.893 119.914 -0.005 0.000 2.252 700 V HA -0.619 3.498 4.120 -0.006 0.000 0.249 700 V C 1.862 177.953 176.094 -0.006 0.000 1.056 700 V CA 4.395 66.692 62.300 -0.005 0.000 1.022 700 V CB -0.057 31.763 31.823 -0.006 0.000 0.641 700 V HN -0.577 7.548 8.190 -0.004 0.062 0.445 701 M N -1.635 117.961 119.600 -0.006 0.000 2.106 701 M HA -0.364 4.111 4.480 -0.007 0.000 0.259 701 M C 2.327 178.624 176.300 -0.006 0.000 1.068 701 M CA 2.343 57.639 55.300 -0.006 0.000 1.100 701 M CB -1.260 31.337 32.600 -0.005 0.000 1.351 701 M HN 0.408 8.695 8.290 -0.005 0.000 0.404 702 G N -1.849 106.948 108.800 -0.005 0.000 2.476 702 G HA2 -0.469 3.489 3.960 -0.004 0.000 0.218 702 G HA3 -0.469 3.489 3.960 -0.004 0.000 0.218 702 G C 0.488 175.385 174.900 -0.005 0.000 1.164 702 G CA 2.198 47.295 45.100 -0.004 0.000 0.768 702 G HN -0.299 7.904 8.290 -0.005 0.084 0.560 703 A N 2.138 124.954 122.820 -0.006 0.000 1.873 703 A HA -0.359 3.958 4.320 -0.006 0.000 0.218 703 A C 1.914 179.493 177.584 -0.008 0.000 1.193 703 A CA 3.044 55.077 52.037 -0.007 0.000 0.629 703 A CB -0.744 18.252 19.000 -0.007 0.000 0.826 703 A HN -0.511 7.635 8.150 -0.005 0.000 0.447 704 I N -0.638 119.926 120.570 -0.009 0.000 2.091 704 I HA -0.527 3.635 4.170 -0.014 0.000 0.239 704 I C 1.705 177.815 176.117 -0.011 0.000 1.061 704 I CA 4.025 65.318 61.300 -0.012 0.000 1.317 704 I CB -0.266 37.727 38.000 -0.012 0.000 1.031 704 I HN -0.708 7.497 8.210 -0.009 0.000 0.401 705 L N -1.265 119.953 121.223 -0.008 0.000 2.042 705 L HA -0.458 3.877 4.340 -0.007 0.000 0.210 705 L C 2.399 179.266 176.870 -0.005 0.000 1.076 705 L CA 3.276 58.113 54.840 -0.006 0.000 0.749 705 L CB -0.156 41.900 42.059 -0.005 0.000 0.893 705 L HN -0.406 7.820 8.230 -0.008 0.000 0.432 706 L N -0.793 120.427 121.223 -0.005 0.000 2.072 706 L HA -0.323 4.016 4.340 -0.002 0.000 0.205 706 L C 2.146 179.013 176.870 -0.005 0.000 1.079 706 L CA 3.684 58.522 54.840 -0.003 0.000 0.752 706 L CB -0.100 41.957 42.059 -0.003 0.000 0.906 706 L HN 0.388 8.417 8.230 -0.006 0.198 0.436 707 I N -1.344 119.221 120.570 -0.008 0.000 2.361 707 I HA -0.540 3.625 4.170 -0.008 0.000 0.251 707 I C 2.142 178.251 176.117 -0.013 0.000 1.133 707 I CA 4.356 65.650 61.300 -0.011 0.000 1.413 707 I CB -0.495 37.495 38.000 -0.015 0.000 1.073 707 I HN 0.942 9.018 8.210 -0.009 0.129 0.424 708 G N -0.889 107.903 108.800 -0.013 0.000 2.453 708 G HA2 -0.159 3.788 3.960 -0.023 0.000 0.215 708 G HA3 -0.159 3.792 3.960 -0.015 0.000 0.215 708 G C 0.663 175.562 174.900 -0.001 0.000 1.147 708 G CA 1.581 46.673 45.100 -0.014 0.000 0.802 708 G HN -0.095 8.072 8.290 -0.011 0.116 0.535 709 L N 1.859 123.083 121.223 0.002 0.000 2.141 709 L HA -0.209 4.138 4.340 0.012 0.000 0.209 709 L C 1.451 178.328 176.870 0.013 0.000 1.094 709 L CA 2.559 57.404 54.840 0.008 0.000 0.763 709 L CB -0.232 41.830 42.059 0.005 0.000 0.908 709 L HN -0.370 7.761 8.230 -0.001 0.098 0.437 710 A N -1.324 121.502 122.820 0.009 0.000 1.872 710 A HA -0.257 4.071 4.320 0.014 0.000 0.214 710 A C 1.640 179.238 177.584 0.023 0.000 1.187 710 A CA 3.126 55.170 52.037 0.013 0.000 0.614 710 A CB -0.903 18.101 19.000 0.007 0.000 0.826 710 A HN 0.188 8.322 8.150 0.004 0.018 0.442 711 A N -1.679 121.151 122.820 0.017 0.000 1.969 711 A HA -0.183 4.162 4.320 0.041 0.000 0.218 711 A C 1.580 179.207 177.584 0.071 0.000 1.169 711 A CA 2.502 54.556 52.037 0.029 0.000 0.635 711 A CB -0.687 18.302 19.000 -0.018 0.000 0.810 711 A HN -0.572 7.581 8.150 0.005 0.000 0.445 712 L N -0.436 120.820 121.223 0.055 0.000 1.990 712 L HA -0.414 3.995 4.340 0.114 0.000 0.213 712 L C 1.324 178.252 176.870 0.097 0.000 1.072 712 L CA 3.371 58.261 54.840 0.083 0.000 0.755 712 L CB -0.084 42.004 42.059 0.048 0.000 0.889 712 L HN 0.272 8.306 8.230 0.031 0.215 0.432 713 L N -1.821 119.437 121.223 0.060 0.000 1.990 713 L HA -0.517 3.840 4.340 0.028 0.000 0.213 713 L C 1.939 178.843 176.870 0.057 0.000 1.072 713 L CA 3.251 58.116 54.840 0.042 0.000 0.755 713 L CB -0.194 41.880 42.059 0.024 0.000 0.889 713 L HN -0.784 7.473 8.230 0.045 0.000 0.432 714 I N -2.179 118.440 120.570 0.082 0.000 2.091 714 I HA -0.620 3.584 4.170 0.057 0.000 0.239 714 I C 1.795 178.009 176.117 0.161 0.000 1.061 714 I CA 4.215 65.577 61.300 0.104 0.000 1.317 714 I CB -0.165 37.911 38.000 0.127 0.000 1.031 714 I HN -0.770 7.484 8.210 0.074 0.000 0.401 715 W N -0.993 120.285 121.300 -0.036 0.000 2.392 715 W HA -0.484 4.147 4.660 -0.048 0.000 0.279 715 W C 1.650 178.136 176.519 -0.055 0.000 1.225 715 W CA 2.550 59.870 57.345 -0.042 0.000 1.233 715 W CB 0.459 29.903 29.460 -0.025 0.000 1.122 715 W HN -0.004 8.383 8.180 0.345 0.000 0.561 716 K N -2.044 118.390 120.400 0.056 0.000 2.103 716 K HA -0.360 3.925 4.320 -0.059 0.000 0.207 716 K C 2.496 179.008 176.600 -0.147 0.000 1.048 716 K CA 3.857 60.114 56.287 -0.050 0.000 0.930 716 K CB -0.347 32.147 32.500 -0.010 0.000 0.716 716 K HN 0.221 8.334 8.250 0.129 0.214 0.444 717 L N -0.585 120.555 121.223 -0.138 0.000 2.179 717 L HA -0.179 4.062 4.340 -0.164 0.000 0.208 717 L C 2.102 178.779 176.870 -0.321 0.000 1.096 717 L CA 2.778 57.510 54.840 -0.179 0.000 0.779 717 L CB -0.593 41.397 42.059 -0.115 0.000 0.922 717 L HN -0.478 7.601 8.230 -0.077 0.105 0.443 718 L N 0.470 121.437 121.223 -0.428 0.000 2.042 718 L HA -0.313 3.640 4.340 -0.646 0.000 0.210 718 L C 2.221 178.534 176.870 -0.927 0.000 1.076 718 L CA 3.455 57.854 54.840 -0.735 0.000 0.749 718 L CB -0.844 40.598 42.059 -1.029 0.000 0.893 718 L HN -0.557 7.382 8.230 -0.328 0.094 0.432 719 I N -6.718 113.436 120.570 -0.694 0.000 2.500 719 I HA -0.227 3.717 4.170 -0.376 0.000 0.252 719 I C 1.825 177.772 176.117 -0.284 0.000 1.142 719 I CA 2.829 63.870 61.300 -0.431 0.000 1.451 719 I CB -0.359 37.469 38.000 -0.287 0.000 1.093 719 I HN -0.232 7.589 8.210 -0.647 0.000 0.430 720 T N 2.548 116.940 114.554 -0.269 0.000 2.851 720 T HA -0.173 4.087 4.350 -0.148 0.000 0.262 720 T C 1.797 176.391 174.700 -0.177 0.000 1.043 720 T CA 4.292 66.280 62.100 -0.186 0.000 1.140 720 T CB 0.485 69.254 68.868 -0.165 0.000 0.872 720 T HN -0.488 7.503 8.240 -0.295 0.071 0.446 721 I N 1.181 121.608 120.570 -0.237 0.000 2.335 721 I HA -0.574 3.531 4.170 -0.108 0.000 0.251 721 I C 1.301 177.369 176.117 -0.082 0.000 1.129 721 I CA 3.887 65.085 61.300 -0.170 0.000 1.402 721 I CB -0.253 37.624 38.000 -0.204 0.000 1.069 721 I HN 0.629 8.530 8.210 -0.299 0.130 0.424 722 H N -1.764 117.246 119.070 -0.100 0.000 2.460 722 H HA -0.303 4.216 4.556 -0.062 0.000 0.297 722 H C 2.150 177.454 175.328 -0.039 0.000 1.103 722 H CA 1.993 57.996 56.048 -0.074 0.000 1.292 722 H CB -0.815 28.888 29.762 -0.098 0.000 1.376 722 H HN -0.610 7.399 8.280 -0.426 0.015 0.531 723 D N -0.908 119.536 120.400 0.073 0.000 2.216 723 D HA -0.005 4.683 4.640 0.080 0.000 0.208 723 D C 1.898 178.257 176.300 0.097 0.000 0.960 723 D CA 2.899 56.936 54.000 0.062 0.000 0.861 723 D CB 0.012 40.814 40.800 0.003 0.000 0.985 723 D HN -0.258 7.974 8.370 0.016 0.148 0.493 724 R N -0.267 120.262 120.500 0.049 0.000 2.174 724 R HA -0.401 4.017 4.340 0.131 0.000 0.253 724 R C 2.364 178.751 176.300 0.145 0.000 1.165 724 R CA 2.919 59.075 56.100 0.093 0.000 0.984 724 R CB -0.668 29.648 30.300 0.027 0.000 0.873 724 R HN -0.486 7.697 8.270 -0.006 0.083 0.456 725 K N -1.121 119.344 120.400 0.109 0.000 1.984 725 K HA -0.265 4.107 4.320 0.087 0.000 0.209 725 K C 1.790 178.461 176.600 0.119 0.000 1.046 725 K CA 3.468 59.814 56.287 0.098 0.000 0.934 725 K CB -0.520 32.026 32.500 0.075 0.000 0.717 725 K HN -0.530 7.752 8.250 0.091 0.023 0.438 726 E N 0.039 120.314 120.200 0.124 0.000 2.051 726 E HA -0.353 4.069 4.350 0.120 0.000 0.192 726 E C 1.895 178.606 176.600 0.184 0.000 0.991 726 E CA 2.978 59.458 56.400 0.134 0.000 0.799 726 E CB -0.131 29.631 29.700 0.102 0.000 0.748 726 E HN -0.254 8.172 8.360 0.112 0.000 0.449 727 F N -0.216 119.762 119.950 0.046 0.000 2.115 727 F HA -0.466 4.079 4.527 0.030 0.000 0.300 727 F C 1.145 177.017 175.800 0.120 0.000 1.092 727 F CA 3.605 61.638 58.000 0.054 0.000 1.245 727 F CB -0.059 38.946 39.000 0.008 0.000 0.995 727 F HN 0.544 8.913 8.300 0.296 0.109 0.481 728 A N -1.341 121.606 122.820 0.212 0.000 1.832 728 A HA -0.320 4.055 4.320 0.092 0.000 0.214 728 A C 1.709 179.328 177.584 0.058 0.000 1.204 728 A CA 3.038 55.143 52.037 0.113 0.000 0.606 728 A CB -0.654 18.415 19.000 0.115 0.000 0.849 728 A HN 0.095 8.193 8.150 0.254 0.204 0.445 729 K N -0.361 120.085 120.400 0.076 0.000 2.228 729 K HA -0.310 4.022 4.320 0.020 0.000 0.205 729 K C 2.462 179.089 176.600 0.045 0.000 1.045 729 K CA 3.076 59.394 56.287 0.050 0.000 0.931 729 K CB -0.299 32.241 32.500 0.065 0.000 0.727 729 K HN 0.262 8.460 8.250 0.095 0.108 0.458 730 F N 0.880 120.772 119.950 -0.097 0.000 2.053 730 F HA -0.319 4.152 4.527 -0.093 0.000 0.292 730 F C 1.533 177.238 175.800 -0.158 0.000 1.125 730 F CA 3.704 61.620 58.000 -0.140 0.000 1.193 730 F CB 0.207 39.073 39.000 -0.225 0.000 0.996 730 F HN 0.543 8.705 8.300 0.177 0.245 0.470 731 E N -1.322 118.827 120.200 -0.085 0.000 2.265 731 E HA -0.374 3.860 4.350 -0.194 0.000 0.196 731 E C 2.342 178.864 176.600 -0.129 0.000 0.996 731 E CA 2.581 58.893 56.400 -0.147 0.000 0.832 731 E CB -0.385 29.242 29.700 -0.122 0.000 0.756 731 E HN -0.583 7.756 8.360 -0.034 0.000 0.491 732 E N -0.573 119.570 120.200 -0.095 0.000 2.072 732 E HA -0.349 3.967 4.350 -0.058 0.000 0.191 732 E C 2.107 178.649 176.600 -0.097 0.000 0.985 732 E CA 3.317 59.674 56.400 -0.071 0.000 0.801 732 E CB 0.001 29.678 29.700 -0.040 0.000 0.750 732 E HN 0.252 8.448 8.360 -0.070 0.122 0.452 733 E N -0.909 119.205 120.200 -0.142 0.000 2.072 733 E HA -0.306 3.987 4.350 -0.096 0.000 0.191 733 E C 2.750 179.250 176.600 -0.166 0.000 0.985 733 E CA 3.001 59.311 56.400 -0.150 0.000 0.801 733 E CB -0.159 29.425 29.700 -0.193 0.000 0.750 733 E HN -0.625 7.638 8.360 -0.161 0.000 0.452 734 R N -1.661 118.694 120.500 -0.242 0.000 2.193 734 R HA -0.254 3.975 4.340 -0.186 0.000 0.229 734 R C 2.382 178.626 176.300 -0.094 0.000 1.110 734 R CA 2.889 58.871 56.100 -0.196 0.000 0.988 734 R CB -0.270 29.879 30.300 -0.252 0.000 0.871 734 R HN -0.472 7.605 8.270 -0.322 0.000 0.458 735 A N -0.371 122.404 122.820 -0.075 0.000 1.878 735 A HA -0.091 4.226 4.320 -0.005 0.000 0.213 735 A C 1.718 179.315 177.584 0.021 0.000 1.192 735 A CA 2.612 54.636 52.037 -0.021 0.000 0.619 735 A CB -0.550 18.430 19.000 -0.033 0.000 0.837 735 A HN -0.350 7.593 8.150 -0.101 0.147 0.446 736 R N -1.504 118.997 120.500 0.002 0.000 2.073 736 R HA -0.289 4.100 4.340 0.083 0.000 0.229 736 R C 2.348 178.696 176.300 0.080 0.000 1.120 736 R CA 2.750 58.878 56.100 0.048 0.000 0.967 736 R CB 0.125 30.429 30.300 0.007 0.000 0.862 736 R HN -0.338 7.912 8.270 -0.033 0.000 0.436 737 A N -1.993 120.837 122.820 0.018 0.000 1.903 737 A HA -0.297 4.030 4.320 0.012 0.000 0.219 737 A C 0.928 178.532 177.584 0.033 0.000 1.191 737 A CA 3.081 55.122 52.037 0.007 0.000 0.638 737 A CB -0.733 18.240 19.000 -0.045 0.000 0.823 737 A HN 0.161 8.193 8.150 -0.021 0.106 0.451 738 K N -3.113 117.313 120.400 0.043 0.000 1.965 738 K HA -0.236 4.089 4.320 0.009 0.000 0.214 738 K C 1.804 178.456 176.600 0.087 0.000 1.046 738 K CA 2.523 58.838 56.287 0.046 0.000 0.944 738 K CB -0.158 32.371 32.500 0.050 0.000 0.726 738 K HN -0.895 7.372 8.250 0.031 0.002 0.441 739 W N -0.443 120.842 121.300 -0.025 0.000 2.389 739 W HA -0.309 4.343 4.660 -0.014 0.000 0.267 739 W C 1.157 177.670 176.519 -0.011 0.000 1.219 739 W CA 2.684 60.019 57.345 -0.016 0.000 1.189 739 W CB 0.107 29.557 29.460 -0.016 0.000 1.129 739 W HN -0.679 7.673 8.180 0.287 0.000 0.581 740 D N -4.130 116.418 120.400 0.246 0.000 2.491 740 D HA 0.198 4.964 4.640 0.210 0.000 0.228 740 D C 0.039 176.371 176.300 0.053 0.000 1.183 740 D CA 0.141 54.244 54.000 0.170 0.000 0.827 740 D CB 0.391 41.288 40.800 0.162 0.000 0.989 740 D HN -0.092 8.233 8.370 0.217 0.175 0.494 741 T N -1.637 112.914 114.554 -0.005 0.000 3.310 741 T HA 0.070 4.410 4.350 -0.018 0.000 0.266 741 T C -0.061 174.601 174.700 -0.062 0.000 0.842 741 T CA 0.643 62.727 62.100 -0.027 0.000 0.815 741 T CB 1.444 70.300 68.868 -0.019 0.000 1.247 741 T HN -0.004 8.059 8.240 -0.031 0.159 0.697 742 A N 2.580 125.343 122.820 -0.094 0.000 2.276 742 A HA 0.013 4.283 4.320 -0.083 0.000 0.212 742 A C -0.866 176.615 177.584 -0.171 0.000 1.230 742 A CA 1.509 53.476 52.037 -0.116 0.000 0.844 742 A CB -0.373 18.558 19.000 -0.114 0.000 0.860 742 A HN 0.636 8.626 8.150 -0.089 0.106 0.486 743 N N -3.420 115.166 118.700 -0.190 0.000 2.471 743 N HA -0.049 4.595 4.740 -0.160 0.000 0.253 743 N C -2.019 173.394 175.510 -0.162 0.000 1.451 743 N CA 0.591 53.513 53.050 -0.214 0.000 1.068 743 N CB 0.786 39.052 38.487 -0.367 0.000 1.396 743 N HN -0.175 7.999 8.380 -0.159 0.111 0.524 744 N N 1.266 119.913 118.700 -0.088 0.000 2.733 744 N HA 0.376 5.095 4.740 -0.035 0.000 0.271 744 N C -1.939 173.582 175.510 0.018 0.000 1.720 744 N CA -1.595 51.440 53.050 -0.025 0.000 0.803 744 N CB 0.748 39.244 38.487 0.015 0.000 1.208 744 N HN -0.327 8.006 8.380 -0.077 0.000 0.498 745 P HA 0.275 4.713 4.420 0.030 0.000 0.258 745 P C 0.214 177.537 177.300 0.039 0.000 1.416 745 P CA 0.099 63.211 63.100 0.020 0.000 0.927 745 P CB 0.035 31.732 31.700 -0.004 0.000 1.444 746 L N -2.315 118.934 121.223 0.044 0.000 2.162 746 L HA -0.013 4.340 4.340 0.022 0.000 0.205 746 L C 1.284 178.190 176.870 0.060 0.000 1.086 746 L CA 2.377 57.235 54.840 0.029 0.000 0.778 746 L CB -1.075 40.982 42.059 -0.004 0.000 0.928 746 L HN -0.838 7.318 8.230 0.043 0.100 0.446 747 Y N 0.081 120.380 120.300 -0.003 0.000 2.070 747 Y HA -0.460 4.093 4.550 0.004 0.000 0.280 747 Y C 1.355 177.254 175.900 -0.001 0.000 1.148 747 Y CA 2.853 60.953 58.100 0.000 0.000 1.125 747 Y CB -0.140 38.319 38.460 -0.001 0.000 0.975 747 Y HN -0.793 7.751 8.280 0.195 -0.147 0.492 748 K N -3.266 117.269 120.400 0.225 0.000 2.144 748 K HA -0.389 3.993 4.320 0.102 0.000 0.209 748 K C 1.985 178.641 176.600 0.093 0.000 1.047 748 K CA 2.348 58.704 56.287 0.115 0.000 0.927 748 K CB -0.243 32.292 32.500 0.059 0.000 0.716 748 K HN 0.079 8.453 8.250 0.208 0.000 0.454 749 E N -3.388 116.859 120.200 0.079 0.000 2.006 749 E HA -0.230 4.143 4.350 0.039 0.000 0.192 749 E C 0.133 176.762 176.600 0.049 0.000 0.993 749 E CA 2.093 58.521 56.400 0.048 0.000 0.808 749 E CB 0.739 30.457 29.700 0.030 0.000 0.764 749 E HN -0.683 7.605 8.360 0.084 0.122 0.449 750 A N -4.621 118.224 122.820 0.043 0.000 3.036 750 A HA 0.127 4.485 4.320 0.063 0.000 0.120 750 A C -1.643 175.916 177.584 -0.041 0.000 1.402 750 A CA 1.374 53.428 52.037 0.028 0.000 1.949 750 A CB 0.449 19.455 19.000 0.009 0.000 1.896 750 A HN -0.179 7.990 8.150 0.033 0.000 0.832 751 T N -1.224 113.279 114.554 -0.085 0.000 4.970 751 T HA 0.017 4.183 4.350 -0.306 0.000 0.326 751 T C -1.131 173.503 174.700 -0.111 0.000 0.879 751 T CA 0.537 62.533 62.100 -0.173 0.000 0.672 751 T CB -1.071 67.707 68.868 -0.150 0.000 0.805 751 T HN 0.096 8.306 8.240 -0.050 0.000 0.397 752 S N 0.082 115.741 115.700 -0.067 0.000 2.688 752 S HA 0.176 4.626 4.470 -0.033 0.000 0.266 752 S C -2.032 172.567 174.600 -0.002 0.000 1.061 752 S CA 0.091 58.271 58.200 -0.033 0.000 0.844 752 S CB 1.134 64.317 63.200 -0.029 0.000 1.103 752 S HN -0.399 7.877 8.310 -0.057 0.000 0.471 753 T N 0.750 115.321 114.554 0.028 0.000 3.520 753 T HA 0.186 4.560 4.350 0.041 0.000 0.153 753 T C -0.812 173.951 174.700 0.106 0.000 0.781 753 T CA -0.067 62.071 62.100 0.063 0.000 0.867 753 T CB 0.552 69.466 68.868 0.077 0.000 1.024 753 T HN -0.043 8.218 8.240 0.034 0.000 0.273 754 F N 1.809 121.748 119.950 -0.018 0.000 2.070 754 F HA 0.075 4.594 4.527 -0.014 0.000 0.199 754 F C 0.572 176.364 175.800 -0.014 0.000 0.764 754 F CA 0.770 58.761 58.000 -0.015 0.000 1.142 754 F CB 0.383 39.374 39.000 -0.015 0.000 2.130 754 F HN -0.526 7.929 8.300 0.258 0.000 0.625 755 T N -0.241 114.158 114.554 -0.258 0.000 3.854 755 T HA -0.405 3.807 4.350 -0.229 0.000 0.343 755 T C -1.202 173.356 174.700 -0.236 0.000 0.767 755 T CA 1.297 63.282 62.100 -0.191 0.000 1.840 755 T CB -0.755 68.119 68.868 0.009 0.000 1.922 755 T HN -0.223 7.888 8.240 -0.216 0.000 0.770 756 N N -1.077 117.411 118.700 -0.353 0.000 2.380 756 N HA 0.047 4.702 4.740 -0.142 0.000 0.255 756 N C -0.738 174.633 175.510 -0.231 0.000 1.158 756 N CA -1.149 51.772 53.050 -0.216 0.000 0.878 756 N CB 0.500 38.892 38.487 -0.157 0.000 1.138 756 N HN -0.213 7.752 8.380 -0.579 0.068 0.509 757 I N 0.361 120.769 120.570 -0.271 0.000 2.821 757 I HA -0.177 3.853 4.170 -0.233 0.000 0.294 757 I C 0.178 176.232 176.117 -0.104 0.000 1.210 757 I CA 1.410 62.590 61.300 -0.201 0.000 1.430 757 I CB -0.012 37.890 38.000 -0.163 0.000 1.356 757 I HN -0.332 7.609 8.210 -0.306 0.086 0.563 758 T N 6.692 121.203 114.554 -0.072 0.000 2.676 758 T HA 0.003 4.358 4.350 0.009 0.000 0.299 758 T C -1.926 172.796 174.700 0.037 0.000 1.657 758 T CA -0.650 61.448 62.100 -0.003 0.000 0.985 758 T CB 0.658 69.529 68.868 0.005 0.000 1.926 758 T HN -0.391 7.793 8.240 -0.094 0.000 0.456 759 Y N 2.887 123.164 120.300 -0.039 0.000 2.770 759 Y HA -0.107 4.427 4.550 -0.027 0.000 0.342 759 Y C -0.203 175.680 175.900 -0.029 0.000 1.221 759 Y CA 1.048 59.130 58.100 -0.029 0.000 1.560 759 Y CB 0.201 38.647 38.460 -0.023 0.000 1.213 759 Y HN 0.032 8.432 8.280 0.199 0.000 0.525 760 R N 6.328 126.569 120.500 -0.433 0.000 2.650 760 R HA -0.037 4.200 4.340 -0.172 0.000 0.232 760 R C -0.312 175.746 176.300 -0.403 0.000 1.247 760 R CA -0.049 55.865 56.100 -0.310 0.000 1.061 760 R CB 0.685 30.845 30.300 -0.233 0.000 1.279 760 R HN 0.168 8.146 8.270 -0.486 0.000 0.549 761 G N -1.262 107.398 108.800 -0.232 0.000 2.718 761 G HA2 -0.031 3.805 3.960 -0.207 0.000 0.123 761 G HA3 -0.031 3.869 3.960 -0.100 0.000 0.123 761 G C -1.334 173.515 174.900 -0.084 0.000 1.042 761 G CA 0.120 45.124 45.100 -0.159 0.000 1.397 761 G HN 0.288 8.476 8.290 -0.171 0.000 0.611 762 T N 0.000 114.526 114.554 -0.046 0.000 3.816 762 T HA 0.000 4.335 4.350 -0.024 0.000 0.228 762 T CA 0.000 62.083 62.100 -0.028 0.000 1.349 762 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 762 T HN 0.000 8.218 8.240 -0.036 0.000 0.658