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 3ibw_1_A DATA FIRST_RESID 653 DATA SEQUENCE TDFLAGIRIV GEDKNGXTNQ ITGVISKFDT NIRTIVLNAK DGIFTCNLXI DATA SEQUENCE FVKNTDKLTT LXDKLRKVQG VFTVERLSN 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 653 T HA 0.000 4.350 4.350 0.000 0.000 0.228 653 T C 0.000 174.785 174.700 0.142 0.000 1.109 653 T CA 0.000 62.141 62.100 0.068 0.000 1.349 653 T CB 0.000 68.886 68.868 0.031 0.000 0.612 654 D N 1.077 121.552 120.400 0.124 0.000 2.506 654 D HA 0.490 5.130 4.640 0.000 0.000 0.234 654 D C 0.075 176.581 176.300 0.343 0.000 1.143 654 D CA 0.884 55.004 54.000 0.199 0.000 0.871 654 D CB -0.035 40.827 40.800 0.102 0.000 1.190 654 D HN 0.639 9.009 8.370 0.000 0.000 0.459 655 F N -0.210 119.871 119.950 0.218 0.000 2.593 655 F HA 0.552 5.079 4.527 0.000 0.000 0.320 655 F C -0.996 174.932 175.800 0.213 0.000 1.060 655 F CA -1.717 56.428 58.000 0.241 0.000 0.940 655 F CB 0.793 39.857 39.000 0.106 0.000 1.268 655 F HN 0.092 8.392 8.300 0.000 0.000 0.475 656 L N 2.951 124.182 121.223 0.012 0.000 2.319 656 L HA 0.727 5.067 4.340 0.000 0.000 0.280 656 L C -0.381 176.289 176.870 -0.334 0.000 1.099 656 L CA -0.048 54.525 54.840 -0.445 0.000 0.828 656 L CB 0.278 42.097 42.059 -0.400 0.000 1.150 656 L HN 0.944 9.174 8.230 0.000 0.000 0.442 657 A N 3.436 125.982 122.820 -0.456 0.000 2.454 657 A HA 0.895 5.215 4.320 0.000 0.000 0.302 657 A C -0.375 177.097 177.584 -0.186 0.000 1.079 657 A CA -0.106 51.774 52.037 -0.262 0.000 0.731 657 A CB 1.449 20.239 19.000 -0.349 0.000 1.299 657 A HN 0.836 8.986 8.150 0.000 0.000 0.413 658 G N -0.039 108.708 108.800 -0.088 0.000 2.452 658 G HA2 0.633 4.593 3.960 0.000 0.000 0.324 658 G HA3 0.633 4.593 3.960 0.000 0.000 0.324 658 G C -1.035 173.848 174.900 -0.028 0.000 1.214 658 G CA -0.490 44.574 45.100 -0.061 0.000 0.947 658 G HN 0.660 8.950 8.290 0.000 0.000 0.478 659 I N 0.620 121.184 120.570 -0.010 0.000 2.533 659 I HA 0.475 4.645 4.170 0.000 0.000 0.290 659 I C -0.233 175.905 176.117 0.035 0.000 1.056 659 I CA -0.854 60.457 61.300 0.018 0.000 1.057 659 I CB 2.752 40.776 38.000 0.039 0.000 1.240 659 I HN 0.422 8.632 8.210 0.000 0.000 0.423 660 R N 6.202 126.725 120.500 0.038 0.000 2.437 660 R HA 0.765 5.105 4.340 0.000 0.000 0.310 660 R C -1.761 174.570 176.300 0.051 0.000 0.955 660 R CA -0.491 55.634 56.100 0.042 0.000 0.851 660 R CB 1.335 31.651 30.300 0.026 0.000 1.161 660 R HN 0.557 8.827 8.270 0.000 0.000 0.446 661 I N 4.206 124.818 120.570 0.070 0.000 2.474 661 I HA 0.391 4.561 4.170 0.000 0.000 0.294 661 I C -0.848 175.248 176.117 -0.034 0.000 1.005 661 I CA -0.833 60.508 61.300 0.069 0.000 1.113 661 I CB 2.284 40.390 38.000 0.176 0.000 1.289 661 I HN 0.257 8.467 8.210 0.000 0.000 0.436 662 V N 4.314 124.137 119.914 -0.152 0.000 2.638 662 V HA 0.959 5.079 4.120 0.000 0.000 0.306 662 V C 0.157 175.924 176.094 -0.546 0.000 1.052 662 V CA -0.366 61.727 62.300 -0.344 0.000 0.885 662 V CB 1.476 33.244 31.823 -0.091 0.000 0.999 662 V HN 0.960 9.150 8.190 0.000 0.000 0.424 663 G N 2.976 111.056 108.800 -1.201 0.000 2.721 663 G HA2 0.627 4.587 3.960 0.000 0.000 0.296 663 G HA3 0.627 4.587 3.960 0.000 0.000 0.296 663 G C -1.111 173.259 174.900 -0.883 0.000 1.383 663 G CA -0.686 43.707 45.100 -1.178 0.000 0.788 663 G HN 0.785 9.075 8.290 0.000 0.000 0.500 664 E N -0.462 119.341 120.200 -0.662 0.000 2.338 664 E HA 0.336 4.686 4.350 0.000 0.000 0.272 664 E C -1.107 175.577 176.600 0.141 0.000 1.029 664 E CA -0.462 55.847 56.400 -0.152 0.000 0.872 664 E CB 1.820 31.451 29.700 -0.114 0.000 1.015 664 E HN 0.218 8.578 8.360 0.000 0.000 0.417 665 D N 3.390 123.893 120.400 0.171 0.000 2.563 665 D HA 0.185 4.826 4.640 0.000 0.000 0.222 665 D C -1.110 175.247 176.300 0.095 0.000 1.145 665 D CA -0.211 53.904 54.000 0.191 0.000 1.001 665 D CB -0.107 40.795 40.800 0.170 0.000 1.049 665 D HN 0.369 8.739 8.370 0.000 0.000 0.515 666 K N 0.983 121.424 120.400 0.068 0.000 2.522 666 K HA 0.322 4.642 4.320 0.000 0.000 0.275 666 K C -0.140 176.466 176.600 0.010 0.000 1.006 666 K CA -1.142 55.166 56.287 0.035 0.000 0.890 666 K CB 1.303 33.824 32.500 0.036 0.000 1.475 666 K HN 0.100 8.350 8.250 0.000 0.000 0.441 667 N N 0.817 119.518 118.700 0.002 0.000 2.708 667 N HA -0.251 4.489 4.740 0.000 0.000 0.251 667 N C 0.122 175.615 175.510 -0.027 0.000 1.017 667 N CA 0.609 53.653 53.050 -0.010 0.000 0.742 667 N CB -1.112 37.371 38.487 -0.006 0.000 0.943 667 N HN 0.958 9.338 8.380 0.000 0.000 0.539 671 N N 1.445 120.013 118.700 -0.219 0.000 2.188 671 N HA -0.125 4.615 4.740 0.000 0.000 0.184 671 N C 1.959 177.369 175.510 -0.167 0.000 1.018 671 N CA 1.674 54.627 53.050 -0.162 0.000 0.858 671 N CB -0.078 38.341 38.487 -0.114 0.000 0.989 671 N HN 0.641 9.021 8.380 0.000 0.000 0.426 672 Q N 0.792 120.489 119.800 -0.172 0.000 2.050 672 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 672 Q C 1.980 177.875 176.000 -0.176 0.000 0.980 672 Q CA 1.158 56.873 55.803 -0.147 0.000 0.840 672 Q CB 0.110 28.777 28.738 -0.118 0.000 0.898 672 Q HN 0.202 8.472 8.270 0.000 0.000 0.424 673 I N 0.599 121.026 120.570 -0.239 0.000 2.315 673 I HA -0.191 3.980 4.170 0.000 0.000 0.248 673 I C 2.075 178.053 176.117 -0.232 0.000 1.117 673 I CA 1.364 62.526 61.300 -0.230 0.000 1.404 673 I CB -1.234 36.583 38.000 -0.306 0.000 1.071 673 I HN 0.299 8.509 8.210 0.000 0.000 0.419 674 T N 0.539 114.954 114.554 -0.231 0.000 2.821 674 T HA -0.076 4.275 4.350 0.000 0.000 0.267 674 T C 1.911 176.493 174.700 -0.196 0.000 1.046 674 T CA 1.333 63.316 62.100 -0.194 0.000 1.139 674 T CB -0.546 68.225 68.868 -0.162 0.000 0.871 674 T HN 0.505 8.745 8.240 0.000 0.000 0.454 675 G N 0.975 109.666 108.800 -0.181 0.000 2.402 675 G HA2 -0.146 3.814 3.960 0.000 0.000 0.216 675 G HA3 -0.146 3.814 3.960 0.000 0.000 0.216 675 G C 1.688 176.457 174.900 -0.218 0.000 1.162 675 G CA 0.672 45.674 45.100 -0.164 0.000 0.777 675 G HN 0.423 8.713 8.290 0.000 0.000 0.539 676 V N 1.148 120.905 119.914 -0.263 0.000 2.343 676 V HA -0.157 3.963 4.120 0.000 0.000 0.247 676 V C 2.784 178.407 176.094 -0.785 0.000 1.051 676 V CA 1.546 63.627 62.300 -0.366 0.000 1.036 676 V CB -0.361 31.294 31.823 -0.280 0.000 0.654 676 V HN 0.392 8.582 8.190 0.000 0.000 0.451 677 I N 0.929 121.033 120.570 -0.777 0.000 2.226 677 I HA -0.233 3.937 4.170 0.000 0.000 0.245 677 I C 2.704 178.494 176.117 -0.545 0.000 1.100 677 I CA 1.803 62.513 61.300 -0.983 0.000 1.374 677 I CB -0.493 37.267 38.000 -0.400 0.000 1.057 677 I HN 0.494 8.704 8.210 0.000 0.000 0.413 678 S N 0.861 116.379 115.700 -0.303 0.000 2.382 678 S HA -0.199 4.271 4.470 0.000 0.000 0.228 678 S C 1.894 176.435 174.600 -0.099 0.000 1.027 678 S CA 0.987 59.100 58.200 -0.145 0.000 0.991 678 S CB -0.426 62.707 63.200 -0.110 0.000 0.823 678 S HN 0.407 8.717 8.310 0.000 0.000 0.469 679 K N -0.029 120.282 120.400 -0.148 0.000 2.432 679 K HA 0.169 4.490 4.320 0.000 0.000 0.196 679 K C -0.371 176.286 176.600 0.095 0.000 1.038 679 K CA -0.091 56.172 56.287 -0.041 0.000 0.986 679 K CB -0.166 32.303 32.500 -0.052 0.000 0.782 679 K HN 0.296 8.546 8.250 0.000 0.000 0.485 680 F N 1.781 121.726 119.950 -0.009 0.000 2.595 680 F HA -0.075 4.452 4.527 0.000 0.000 0.359 680 F C 1.048 176.846 175.800 -0.003 0.000 1.147 680 F CA -0.885 57.111 58.000 -0.006 0.000 1.341 680 F CB 0.101 39.095 39.000 -0.010 0.000 1.104 680 F HN -0.022 8.278 8.300 0.000 0.000 0.603 681 D N 1.552 122.063 120.400 0.185 0.000 2.741 681 D HA 0.209 4.849 4.640 0.000 0.000 0.233 681 D C -0.329 176.006 176.300 0.058 0.000 1.160 681 D CA 0.036 54.090 54.000 0.090 0.000 1.003 681 D CB -0.231 40.600 40.800 0.052 0.000 1.064 681 D HN 0.581 8.951 8.370 0.000 0.000 0.503 682 T N -1.107 113.500 114.554 0.089 0.000 2.762 682 T HA 0.346 4.697 4.350 0.000 0.000 0.301 682 T C -0.589 174.164 174.700 0.088 0.000 1.299 682 T CA -1.202 60.935 62.100 0.062 0.000 1.005 682 T CB 1.025 69.901 68.868 0.013 0.000 1.377 682 T HN -0.006 8.234 8.240 0.000 0.000 0.504 683 N N 0.800 119.561 118.700 0.101 0.000 2.420 683 N HA 0.351 5.091 4.740 0.000 0.000 0.249 683 N C -0.729 174.863 175.510 0.136 0.000 1.033 683 N CA -0.830 52.300 53.050 0.134 0.000 0.944 683 N CB -0.300 38.301 38.487 0.189 0.000 1.113 683 N HN 0.650 9.030 8.380 0.000 0.000 0.502 684 I N 3.956 124.585 120.570 0.097 0.000 2.441 684 I HA 0.186 4.356 4.170 0.000 0.000 0.287 684 I C 1.372 177.523 176.117 0.056 0.000 1.049 684 I CA -0.550 60.786 61.300 0.060 0.000 1.381 684 I CB 0.952 38.982 38.000 0.051 0.000 1.409 684 I HN 0.361 8.571 8.210 0.000 0.000 0.523 685 R N 3.027 123.527 120.500 -0.001 0.000 2.142 685 R HA 0.289 4.629 4.340 0.000 0.000 0.204 685 R C 0.060 176.354 176.300 -0.010 0.000 1.059 685 R CA 0.581 56.680 56.100 -0.001 0.000 1.055 685 R CB -0.070 30.162 30.300 -0.114 0.000 0.976 685 R HN 0.520 8.790 8.270 0.000 0.000 0.483 686 T N 0.781 115.317 114.554 -0.030 0.000 2.956 686 T HA 0.630 4.980 4.350 0.000 0.000 0.312 686 T C -0.679 174.014 174.700 -0.011 0.000 1.151 686 T CA -0.459 61.631 62.100 -0.018 0.000 1.024 686 T CB 2.334 71.186 68.868 -0.026 0.000 1.140 686 T HN -0.092 8.148 8.240 0.000 0.000 0.473 687 I N 2.101 122.669 120.570 -0.004 0.000 2.512 687 I HA 0.507 4.678 4.170 0.000 0.000 0.287 687 I C -1.066 175.054 176.117 0.004 0.000 1.069 687 I CA -0.988 60.312 61.300 0.001 0.000 1.056 687 I CB 2.219 40.216 38.000 -0.005 0.000 1.229 687 I HN 0.287 8.497 8.210 0.000 0.000 0.429 688 V N 7.300 127.222 119.914 0.014 0.000 2.357 688 V HA 0.431 4.551 4.120 0.000 0.000 0.281 688 V C -0.497 175.618 176.094 0.035 0.000 1.015 688 V CA -0.430 61.882 62.300 0.019 0.000 0.827 688 V CB 1.941 33.774 31.823 0.018 0.000 1.018 688 V HN 0.494 8.684 8.190 0.000 0.000 0.432 689 L N 4.917 126.160 121.223 0.033 0.000 2.346 689 L HA 0.748 5.088 4.340 0.000 0.000 0.276 689 L C -0.720 176.184 176.870 0.056 0.000 1.006 689 L CA -0.112 54.762 54.840 0.057 0.000 0.817 689 L CB 1.855 43.925 42.059 0.019 0.000 1.272 689 L HN 0.555 8.785 8.230 0.000 0.000 0.421 690 N N 3.154 121.911 118.700 0.096 0.000 2.369 690 N HA 0.611 5.351 4.740 0.000 0.000 0.287 690 N C -1.669 173.915 175.510 0.124 0.000 1.067 690 N CA -0.368 52.730 53.050 0.080 0.000 0.888 690 N CB 2.457 40.979 38.487 0.059 0.000 1.616 690 N HN 0.708 9.088 8.380 0.000 0.000 0.482 691 A N 2.445 125.325 122.820 0.101 0.000 2.287 691 A HA 0.689 5.009 4.320 0.000 0.000 0.317 691 A C -0.391 177.242 177.584 0.081 0.000 1.220 691 A CA -0.404 51.710 52.037 0.128 0.000 0.835 691 A CB 0.699 19.762 19.000 0.105 0.000 1.180 691 A HN 0.669 8.819 8.150 0.000 0.000 0.500 692 K N 2.295 122.742 120.400 0.079 0.000 2.598 692 K HA 0.372 4.693 4.320 0.000 0.000 0.271 692 K C -1.340 175.289 176.600 0.049 0.000 0.947 692 K CA -0.413 55.906 56.287 0.053 0.000 0.854 692 K CB 1.127 33.652 32.500 0.041 0.000 1.401 692 K HN 0.505 8.755 8.250 0.000 0.000 0.415 693 D N 1.925 122.349 120.400 0.039 0.000 2.945 693 D HA -0.176 4.465 4.640 0.000 0.000 0.225 693 D C 0.647 176.974 176.300 0.045 0.000 1.158 693 D CA 2.162 56.183 54.000 0.034 0.000 0.805 693 D CB -1.273 39.542 40.800 0.025 0.000 1.098 693 D HN 1.121 9.491 8.370 0.000 0.000 0.426 694 G N -0.517 108.317 108.800 0.058 0.000 2.176 694 G HA2 -0.301 3.660 3.960 0.000 0.000 0.253 694 G HA3 -0.301 3.660 3.960 0.000 0.000 0.253 694 G C 0.448 175.409 174.900 0.102 0.000 0.979 694 G CA 0.727 45.872 45.100 0.074 0.000 0.641 694 G HN 0.827 9.117 8.290 0.000 0.000 0.530 695 I N -2.336 118.290 120.570 0.092 0.000 3.239 695 I HA 0.958 5.128 4.170 0.000 0.000 0.314 695 I C -0.280 175.891 176.117 0.090 0.000 1.126 695 I CA -2.087 59.256 61.300 0.072 0.000 0.973 695 I CB 1.957 39.992 38.000 0.058 0.000 1.252 695 I HN 0.343 8.553 8.210 0.000 0.000 0.463 696 F N 0.359 120.324 119.950 0.025 0.000 2.576 696 F HA 0.904 5.431 4.527 0.000 0.000 0.313 696 F C -0.641 175.168 175.800 0.015 0.000 1.078 696 F CA -0.586 57.418 58.000 0.007 0.000 0.921 696 F CB 1.569 40.558 39.000 -0.020 0.000 1.232 696 F HN 0.710 9.010 8.300 0.000 0.000 0.459 697 T N 0.014 114.649 114.554 0.134 0.000 2.893 697 T HA 0.636 4.987 4.350 0.000 0.000 0.291 697 T C -1.417 173.414 174.700 0.218 0.000 1.028 697 T CA -0.830 61.305 62.100 0.060 0.000 0.995 697 T CB 1.253 70.136 68.868 0.025 0.000 1.051 697 T HN 1.161 9.401 8.240 0.000 0.000 0.470 698 C N 3.423 122.833 119.300 0.183 0.000 2.505 698 C HA 0.661 5.121 4.460 0.000 0.000 0.342 698 C C -1.382 173.665 174.990 0.095 0.000 1.121 698 C CA -0.656 58.459 59.018 0.162 0.000 1.306 698 C CB -0.065 27.806 27.740 0.218 0.000 1.897 698 C HN 0.951 9.181 8.230 0.000 0.000 0.446 699 N N 4.146 122.883 118.700 0.060 0.000 2.424 699 N HA 0.710 5.450 4.740 0.000 0.000 0.271 699 N C -0.610 174.916 175.510 0.027 0.000 0.985 699 N CA -0.238 52.834 53.050 0.037 0.000 0.921 699 N CB 1.749 40.249 38.487 0.022 0.000 1.149 699 N HN 0.773 9.153 8.380 0.000 0.000 0.492 703 F N 3.478 123.345 119.950 -0.139 0.000 2.410 703 F HA 0.778 5.305 4.527 -0.000 0.000 0.349 703 F C 0.129 175.799 175.800 -0.217 0.000 1.117 703 F CA -0.561 57.328 58.000 -0.185 0.000 1.104 703 F CB 1.782 40.727 39.000 -0.091 0.000 1.122 703 F HN 0.388 8.688 8.300 0.000 0.000 0.483 704 V N 4.983 124.774 119.914 -0.204 0.000 2.962 704 V HA 0.327 4.447 4.120 0.000 0.000 0.313 704 V C 0.739 176.811 176.094 -0.037 0.000 1.099 704 V CA -0.810 61.377 62.300 -0.188 0.000 0.971 704 V CB 2.067 33.699 31.823 -0.319 0.000 1.028 704 V HN 0.831 9.021 8.190 0.000 0.000 0.430 705 K N 3.402 123.836 120.400 0.058 0.000 2.009 705 K HA -0.107 4.213 4.320 0.000 0.000 0.210 705 K C 0.453 177.215 176.600 0.271 0.000 1.049 705 K CA 2.434 58.804 56.287 0.139 0.000 0.929 705 K CB 0.054 32.599 32.500 0.075 0.000 0.714 705 K HN 0.945 9.195 8.250 0.000 0.000 0.440 706 N N -3.871 115.007 118.700 0.297 0.000 3.308 706 N HA 0.069 4.809 4.740 0.000 0.000 0.276 706 N C 0.098 175.800 175.510 0.320 0.000 1.533 706 N CA -0.426 52.820 53.050 0.325 0.000 0.878 706 N CB 0.597 39.156 38.487 0.119 0.000 1.566 706 N HN -0.221 8.159 8.380 0.000 0.000 0.546 707 T N -0.681 113.984 114.554 0.185 0.000 2.821 707 T HA -0.079 4.272 4.350 0.000 0.000 0.267 707 T C 0.508 175.257 174.700 0.082 0.000 1.046 707 T CA 1.594 63.784 62.100 0.150 0.000 1.139 707 T CB -0.487 68.415 68.868 0.056 0.000 0.871 707 T HN 0.489 8.729 8.240 0.000 0.000 0.454 708 D N 1.016 121.447 120.400 0.052 0.000 2.123 708 D HA -0.085 4.555 4.640 0.000 0.000 0.196 708 D C 2.178 178.486 176.300 0.013 0.000 0.992 708 D CA 1.136 55.151 54.000 0.026 0.000 0.833 708 D CB -0.211 40.600 40.800 0.019 0.000 0.954 708 D HN 0.229 8.599 8.370 0.000 0.000 0.455 709 K N 0.849 121.261 120.400 0.020 0.000 2.057 709 K HA -0.111 4.209 4.320 0.000 0.000 0.207 709 K C 2.004 178.564 176.600 -0.067 0.000 1.049 709 K CA 0.552 56.827 56.287 -0.021 0.000 0.931 709 K CB -0.706 31.788 32.500 -0.011 0.000 0.714 709 K HN 0.058 8.308 8.250 0.000 0.000 0.440 710 L N 0.820 122.023 121.223 -0.033 0.000 2.042 710 L HA -0.161 4.180 4.340 0.000 0.000 0.210 710 L C 1.830 178.660 176.870 -0.068 0.000 1.076 710 L CA 2.250 57.047 54.840 -0.072 0.000 0.749 710 L CB -1.160 40.904 42.059 0.008 0.000 0.893 710 L HN 0.287 8.517 8.230 0.000 0.000 0.432 711 T N -1.071 113.470 114.554 -0.022 0.000 2.759 711 T HA -0.195 4.155 4.350 0.000 0.000 0.269 711 T C 1.786 176.467 174.700 -0.032 0.000 1.042 711 T CA 1.957 64.047 62.100 -0.015 0.000 1.140 711 T CB -0.678 68.192 68.868 0.003 0.000 0.864 711 T HN 0.731 8.971 8.240 0.000 0.000 0.455 712 T N 0.659 115.183 114.554 -0.049 0.000 2.867 712 T HA 0.095 4.445 4.350 0.000 0.000 0.268 712 T C 1.119 175.766 174.700 -0.088 0.000 1.057 712 T CA 0.416 62.486 62.100 -0.050 0.000 1.136 712 T CB -0.692 68.148 68.868 -0.047 0.000 0.874 712 T HN 0.238 8.478 8.240 0.000 0.000 0.466 716 K N 1.001 121.452 120.400 0.086 0.000 2.057 716 K HA 0.015 4.335 4.320 0.000 0.000 0.207 716 K C 2.105 178.784 176.600 0.131 0.000 1.049 716 K CA 0.890 57.252 56.287 0.125 0.000 0.931 716 K CB 0.013 32.643 32.500 0.216 0.000 0.714 716 K HN 0.139 8.389 8.250 0.000 0.000 0.440 717 L N 0.193 121.517 121.223 0.169 0.000 2.093 717 L HA -0.123 4.217 4.340 0.000 0.000 0.208 717 L C 2.621 179.545 176.870 0.089 0.000 1.085 717 L CA 0.986 55.910 54.840 0.139 0.000 0.755 717 L CB -0.268 41.900 42.059 0.182 0.000 0.904 717 L HN 0.128 8.358 8.230 0.000 0.000 0.435 718 R N 0.429 120.976 120.500 0.078 0.000 2.189 718 R HA -0.119 4.221 4.340 0.000 0.000 0.223 718 R C 1.915 178.243 176.300 0.047 0.000 1.092 718 R CA 0.988 57.122 56.100 0.057 0.000 0.989 718 R CB 0.115 30.446 30.300 0.051 0.000 0.876 718 R HN 0.276 8.546 8.270 0.000 0.000 0.457 719 K N -0.118 120.310 120.400 0.047 0.000 2.459 719 K HA 0.068 4.388 4.320 0.000 0.000 0.193 719 K C -0.085 176.532 176.600 0.028 0.000 1.030 719 K CA 0.062 56.371 56.287 0.037 0.000 1.026 719 K CB 0.589 33.111 32.500 0.037 0.000 0.809 719 K HN -0.031 8.219 8.250 0.000 0.000 0.504 720 V N 3.489 123.421 119.914 0.028 0.000 2.446 720 V HA -0.027 4.094 4.120 0.000 0.000 0.276 720 V C 0.407 176.503 176.094 0.003 0.000 1.030 720 V CA -0.140 62.168 62.300 0.014 0.000 1.033 720 V CB 0.782 32.613 31.823 0.013 0.000 0.993 720 V HN 0.229 8.419 8.190 0.000 0.000 0.477 721 Q N 3.541 123.341 119.800 -0.001 0.000 2.274 721 Q HA 0.274 4.614 4.340 0.000 0.000 0.280 721 Q C 1.238 177.220 176.000 -0.030 0.000 1.047 721 Q CA 1.094 56.893 55.803 -0.006 0.000 0.907 721 Q CB 0.736 29.475 28.738 0.002 0.000 1.171 721 Q HN 1.144 9.414 8.270 0.000 0.000 0.381 722 G N 1.372 110.130 108.800 -0.069 0.000 2.253 722 G HA2 -0.218 3.742 3.960 0.000 0.000 0.209 722 G HA3 -0.218 3.742 3.960 0.000 0.000 0.209 722 G C -0.045 174.637 174.900 -0.362 0.000 0.997 722 G CA -0.127 44.875 45.100 -0.164 0.000 0.640 722 G HN 0.458 8.748 8.290 0.000 0.000 0.496 723 V N 2.399 122.184 119.914 -0.214 0.000 2.498 723 V HA 0.577 4.698 4.120 0.000 0.000 0.279 723 V C 1.294 177.259 176.094 -0.216 0.000 1.048 723 V CA -0.156 62.005 62.300 -0.232 0.000 0.967 723 V CB 1.013 32.819 31.823 -0.028 0.000 0.988 723 V HN 0.160 8.350 8.190 0.000 0.000 0.473 724 F N 1.638 121.554 119.950 -0.058 0.000 2.274 724 F HA 0.141 4.668 4.527 0.000 0.000 0.288 724 F C 1.392 177.169 175.800 -0.038 0.000 1.069 724 F CA 0.654 58.623 58.000 -0.053 0.000 1.343 724 F CB -0.341 38.608 39.000 -0.084 0.000 1.089 724 F HN 0.599 8.899 8.300 0.000 0.000 0.517 725 T N -1.826 112.810 114.554 0.137 0.000 2.900 725 T HA 0.747 5.097 4.350 0.000 0.000 0.303 725 T C -1.226 173.502 174.700 0.047 0.000 1.142 725 T CA -0.829 61.317 62.100 0.077 0.000 1.007 725 T CB 2.137 71.042 68.868 0.062 0.000 1.156 725 T HN -0.226 8.014 8.240 0.000 0.000 0.490 726 V N 2.398 122.340 119.914 0.047 0.000 2.612 726 V HA 0.675 4.795 4.120 0.000 0.000 0.301 726 V C -0.619 175.498 176.094 0.039 0.000 1.059 726 V CA -0.714 61.615 62.300 0.049 0.000 0.886 726 V CB 1.463 33.322 31.823 0.060 0.000 1.007 726 V HN 1.160 9.350 8.190 0.000 0.000 0.426 727 E N 4.227 124.448 120.200 0.034 0.000 2.393 727 E HA 0.617 4.968 4.350 0.000 0.000 0.273 727 E C -0.956 175.659 176.600 0.024 0.000 0.918 727 E CA -1.191 55.225 56.400 0.027 0.000 0.773 727 E CB 2.754 32.467 29.700 0.022 0.000 1.275 727 E HN 0.519 8.879 8.360 0.000 0.000 0.451 728 R N 2.371 122.884 120.500 0.022 0.000 2.390 728 R HA 0.346 4.686 4.340 0.000 0.000 0.291 728 R C -0.564 175.748 176.300 0.019 0.000 1.070 728 R CA -0.383 55.730 56.100 0.021 0.000 1.014 728 R CB 0.604 30.922 30.300 0.029 0.000 1.007 728 R HN 0.540 8.810 8.270 0.000 0.000 0.466 729 L N 2.987 124.218 121.223 0.013 0.000 2.357 729 L HA 0.361 4.701 4.340 0.000 0.000 0.273 729 L C 0.153 177.032 176.870 0.014 0.000 1.080 729 L CA -0.470 54.377 54.840 0.010 0.000 0.803 729 L CB 1.819 43.880 42.059 0.002 0.000 1.174 729 L HN 0.819 9.049 8.230 0.000 0.000 0.443 730 S N 0.882 116.590 115.700 0.014 0.000 2.648 730 S HA 0.930 5.400 4.470 0.000 0.000 0.305 730 S C -0.186 174.421 174.600 0.012 0.000 1.094 730 S CA 0.133 58.344 58.200 0.018 0.000 0.983 730 S CB 1.783 64.995 63.200 0.019 0.000 1.101 730 S HN 1.119 9.429 8.310 0.000 0.000 0.514 731 N N 0.000 118.709 118.700 0.015 0.000 1.763 731 N HA 0.000 4.740 4.740 0.000 0.000 0.220 731 N CA 0.000 53.057 53.050 0.012 0.000 0.885 731 N CB 0.000 38.492 38.487 0.008 0.000 1.341 731 N HN 0.000 8.380 8.380 0.000 0.000 0.667