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 2c5z_1_A DATA FIRST_RESID 622 DATA SEQUENCE VSQSQRLEHN WNKFFASFVP NLIKKNPQSK QFDHENIKQC AKDIVKILTT DATA SEQUENCE KELKKDSSRA PPDDLTKGKR HKVKEFINSY MDKIILKKKQ KKA 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 622 V HA 0.000 4.127 4.120 0.011 0.000 0.244 622 V C 0.000 176.105 176.094 0.018 0.000 1.182 622 V CA 0.000 62.308 62.300 0.013 0.000 1.235 622 V CB 0.000 31.831 31.823 0.013 0.000 1.184 623 S N 1.196 116.909 115.700 0.021 0.000 3.608 623 S HA -0.261 4.226 4.470 0.029 0.000 0.382 623 S C 0.021 174.641 174.600 0.034 0.000 0.945 623 S CA -0.079 58.138 58.200 0.028 0.000 1.256 623 S CB 0.172 63.388 63.200 0.027 0.000 0.913 623 S HN 0.096 8.417 8.310 0.020 0.000 0.518 624 Q N 1.701 121.521 119.800 0.034 0.000 2.170 624 Q HA -0.276 4.083 4.340 0.033 0.000 0.203 624 Q C 1.067 177.103 176.000 0.061 0.000 0.976 624 Q CA 2.470 58.296 55.803 0.039 0.000 0.858 624 Q CB -0.011 28.747 28.738 0.033 0.000 0.907 624 Q HN 0.483 8.771 8.270 0.030 0.000 0.433 625 S N -1.674 114.066 115.700 0.067 0.000 2.419 625 S HA -0.318 4.223 4.470 0.119 0.000 0.233 625 S C 1.655 176.317 174.600 0.103 0.000 1.016 625 S CA 3.650 61.906 58.200 0.093 0.000 0.974 625 S CB -0.647 62.597 63.200 0.075 0.000 0.786 625 S HN 0.249 8.562 8.310 0.054 0.029 0.492 626 Q N 1.230 121.078 119.800 0.079 0.000 2.119 626 Q HA -0.279 4.112 4.340 0.086 0.000 0.201 626 Q C 1.954 178.017 176.000 0.106 0.000 0.972 626 Q CA 2.999 58.852 55.803 0.083 0.000 0.847 626 Q CB -0.115 28.659 28.738 0.060 0.000 0.903 626 Q HN -0.529 7.651 8.270 0.063 0.128 0.433 627 R N -0.838 119.716 120.500 0.090 0.000 2.115 627 R HA -0.221 4.172 4.340 0.089 0.000 0.226 627 R C 2.210 178.594 176.300 0.140 0.000 1.100 627 R CA 1.861 58.014 56.100 0.088 0.000 0.980 627 R CB -0.881 29.442 30.300 0.039 0.000 0.875 627 R HN -0.722 7.506 8.270 0.072 0.086 0.445 628 L N -0.825 120.492 121.223 0.156 0.000 2.201 628 L HA -0.264 4.166 4.340 0.151 0.000 0.212 628 L C 1.736 178.819 176.870 0.354 0.000 1.105 628 L CA 2.744 57.718 54.840 0.223 0.000 0.775 628 L CB -0.509 41.711 42.059 0.267 0.000 0.913 628 L HN -0.193 7.993 8.230 0.134 0.124 0.440 629 E N -0.746 119.632 120.200 0.297 0.000 2.077 629 E HA -0.388 4.186 4.350 0.373 0.000 0.193 629 E C 2.186 178.958 176.600 0.287 0.000 0.989 629 E CA 3.369 59.946 56.400 0.294 0.000 0.800 629 E CB -0.556 29.250 29.700 0.177 0.000 0.746 629 E HN -0.408 7.955 8.360 0.224 0.130 0.452 630 H N 0.158 119.315 119.070 0.146 0.000 2.319 630 H HA -0.254 4.530 4.556 0.101 -0.167 0.299 630 H C 2.332 177.719 175.328 0.099 0.000 1.092 630 H CA 3.801 59.911 56.048 0.104 0.000 1.302 630 H CB 0.081 29.882 29.762 0.065 0.000 1.373 630 H HN -0.592 7.872 8.280 0.306 0.000 0.497 631 N N -0.125 118.725 118.700 0.250 0.000 2.142 631 N HA -0.361 4.451 4.740 0.120 0.000 0.186 631 N C 1.957 177.493 175.510 0.043 0.000 1.023 631 N CA 3.992 57.104 53.050 0.102 0.000 0.852 631 N CB -0.168 38.319 38.487 -0.001 0.000 0.998 631 N HN -0.705 7.835 8.380 0.267 0.000 0.424 632 W N 0.116 121.439 121.300 0.038 0.000 2.342 632 W HA -0.454 4.185 4.660 -0.034 0.000 0.297 632 W C 1.591 178.125 176.519 0.025 0.000 1.213 632 W CA 4.567 61.922 57.345 0.016 0.000 1.251 632 W CB 0.036 29.539 29.460 0.073 0.000 1.136 632 W HN 0.670 8.918 8.180 0.314 0.120 0.526 633 N N -1.203 117.668 118.700 0.286 0.000 2.120 633 N HA -0.478 4.413 4.740 0.251 0.000 0.188 633 N C 1.901 177.437 175.510 0.043 0.000 1.024 633 N CA 3.397 56.537 53.050 0.150 0.000 0.852 633 N CB -0.372 38.117 38.487 0.002 0.000 1.003 633 N HN 0.455 8.795 8.380 0.270 0.202 0.424 634 K N 0.571 120.975 120.400 0.007 0.000 2.032 634 K HA -0.372 3.920 4.320 -0.046 0.000 0.209 634 K C 1.991 178.590 176.600 -0.001 0.000 1.048 634 K CA 3.154 59.432 56.287 -0.015 0.000 0.927 634 K CB -0.049 32.454 32.500 0.004 0.000 0.712 634 K HN -0.710 7.457 8.250 0.017 0.094 0.441 635 F N 0.287 120.142 119.950 -0.158 0.000 2.069 635 F HA -0.326 4.131 4.527 -0.117 0.000 0.298 635 F C 2.401 178.050 175.800 -0.251 0.000 1.113 635 F CA 2.617 60.497 58.000 -0.200 0.000 1.214 635 F CB -0.150 38.617 39.000 -0.387 0.000 0.978 635 F HN -0.640 7.717 8.300 0.095 0.000 0.474 636 F N -0.864 118.791 119.950 -0.490 0.000 2.234 636 F HA -0.349 2.978 4.527 -2.001 0.000 0.299 636 F C 1.515 176.734 175.800 -0.968 0.000 1.087 636 F CA 2.377 59.763 58.000 -1.022 0.000 1.340 636 F CB -1.226 37.530 39.000 -0.407 0.000 1.031 636 F HN -0.187 8.003 8.300 -0.184 0.000 0.500 637 A N -3.093 119.538 122.820 -0.315 0.000 2.067 637 A HA -0.301 3.883 4.320 -0.226 0.000 0.219 637 A C 0.960 178.396 177.584 -0.247 0.000 1.158 637 A CA 2.381 54.277 52.037 -0.236 0.000 0.661 637 A CB -1.142 17.785 19.000 -0.122 0.000 0.801 637 A HN 0.217 8.143 8.150 -0.174 0.119 0.452 638 S N -1.702 113.827 115.700 -0.285 0.000 2.368 638 S HA -0.186 4.257 4.470 -0.045 0.000 0.225 638 S C 1.037 175.618 174.600 -0.032 0.000 1.030 638 S CA 2.627 60.768 58.200 -0.099 0.000 0.999 638 S CB 0.308 63.534 63.200 0.044 0.000 0.844 638 S HN -0.413 7.517 8.310 -0.364 0.161 0.459 639 F N -4.897 115.013 119.950 -0.067 0.000 2.592 639 F HA 0.336 4.848 4.527 -0.026 0.000 0.280 639 F C 0.635 176.416 175.800 -0.032 0.000 1.083 639 F CA 0.368 58.341 58.000 -0.044 0.000 1.365 639 F CB -0.236 38.732 39.000 -0.053 0.000 1.100 639 F HN -0.908 6.817 8.300 -0.957 0.000 0.633 640 V N 2.458 122.193 119.914 -0.299 0.000 2.250 640 V HA -0.436 3.716 4.120 0.054 0.000 0.250 640 V C -0.566 175.496 176.094 -0.052 0.000 1.060 640 V CA 6.669 68.891 62.300 -0.130 0.000 1.030 640 V CB -2.609 29.049 31.823 -0.276 0.000 0.643 640 V HN 0.234 7.869 8.190 -0.925 0.000 0.445 641 P HA -0.236 4.155 4.420 -0.049 0.000 0.214 641 P C 0.957 178.253 177.300 -0.008 0.000 1.163 641 P CA 3.673 66.746 63.100 -0.045 0.000 0.883 641 P CB -0.448 31.219 31.700 -0.054 0.000 0.788 642 N N -2.803 115.902 118.700 0.009 0.000 2.396 642 N HA -0.190 4.558 4.740 0.013 0.000 0.180 642 N C 2.354 177.887 175.510 0.038 0.000 1.028 642 N CA 2.532 55.596 53.050 0.025 0.000 0.893 642 N CB -0.619 37.888 38.487 0.033 0.000 0.967 642 N HN -0.311 8.072 8.380 0.005 0.000 0.440 643 L N -0.820 120.438 121.223 0.059 0.000 2.027 643 L HA -0.304 4.068 4.340 0.053 0.000 0.206 643 L C 1.244 178.141 176.870 0.045 0.000 1.074 643 L CA 2.515 57.392 54.840 0.061 0.000 0.745 643 L CB 0.061 42.178 42.059 0.097 0.000 0.898 643 L HN -0.514 7.729 8.230 0.068 0.028 0.433 644 I N -4.263 116.338 120.570 0.052 0.000 2.400 644 I HA -0.403 3.816 4.170 0.082 0.000 0.248 644 I C 1.654 177.807 176.117 0.060 0.000 1.109 644 I CA 2.529 63.877 61.300 0.080 0.000 1.425 644 I CB 0.392 38.468 38.000 0.128 0.000 1.094 644 I HN -0.837 7.400 8.210 0.045 0.000 0.425 645 K N -0.332 120.083 120.400 0.024 0.000 2.144 645 K HA -0.374 3.935 4.320 -0.018 0.000 0.209 645 K C 0.039 176.640 176.600 0.001 0.000 1.047 645 K CA 3.251 59.538 56.287 -0.001 0.000 0.927 645 K CB 0.252 32.747 32.500 -0.008 0.000 0.716 645 K HN -0.299 7.962 8.250 0.019 0.000 0.454 646 K N -3.524 116.883 120.400 0.012 0.000 3.088 646 K HA 0.261 4.585 4.320 0.007 0.000 0.193 646 K C -1.748 174.859 176.600 0.011 0.000 1.176 646 K CA -0.980 55.312 56.287 0.009 0.000 0.907 646 K CB -1.037 31.465 32.500 0.005 0.000 1.139 646 K HN -0.203 8.032 8.250 0.017 0.025 0.597 647 N N 1.502 120.211 118.700 0.014 0.000 2.831 647 N HA 0.449 5.190 4.740 0.001 0.000 0.276 647 N C -2.171 173.335 175.510 -0.008 0.000 1.416 647 N CA -1.597 51.454 53.050 0.003 0.000 0.799 647 N CB 1.947 40.435 38.487 0.002 0.000 1.554 647 N HN 0.025 8.420 8.380 0.024 0.000 0.541 648 P HA -0.231 4.174 4.420 -0.025 0.000 0.219 648 P C -0.278 176.985 177.300 -0.061 0.000 1.144 648 P CA 2.507 65.586 63.100 -0.035 0.000 0.806 648 P CB -0.051 31.625 31.700 -0.040 0.000 0.771 649 Q N -4.181 115.572 119.800 -0.078 0.000 1.994 649 Q HA -0.197 3.997 4.340 -0.243 0.000 0.198 649 Q C 2.228 178.188 176.000 -0.067 0.000 0.976 649 Q CA 2.311 58.014 55.803 -0.166 0.000 0.828 649 Q CB -1.056 27.568 28.738 -0.189 0.000 0.894 649 Q HN 0.461 8.652 8.270 -0.055 0.046 0.432 650 S N -0.324 115.413 115.700 0.063 0.000 2.402 650 S HA -0.249 4.435 4.470 0.356 0.000 0.229 650 S C 1.139 175.793 174.600 0.089 0.000 1.021 650 S CA 2.487 60.780 58.200 0.155 0.000 0.974 650 S CB -0.148 63.102 63.200 0.083 0.000 0.800 650 S HN -0.452 7.799 8.310 0.037 0.080 0.484 651 K N -2.613 117.810 120.400 0.038 0.000 2.442 651 K HA -0.175 4.161 4.320 0.027 0.000 0.198 651 K C 1.264 177.885 176.600 0.036 0.000 1.042 651 K CA 1.712 58.015 56.287 0.027 0.000 0.958 651 K CB -0.138 32.368 32.500 0.010 0.000 0.766 651 K HN -0.620 7.623 8.250 0.021 0.020 0.474 652 Q N -4.458 115.366 119.800 0.039 0.000 2.316 652 Q HA 0.015 4.379 4.340 0.041 0.000 0.235 652 Q C -0.565 175.516 176.000 0.135 0.000 0.863 652 Q CA -0.414 55.413 55.803 0.040 0.000 0.939 652 Q CB 1.702 30.423 28.738 -0.028 0.000 1.108 652 Q HN -0.375 7.731 8.270 0.031 0.183 0.522 653 F N 2.067 122.002 119.950 -0.025 0.000 2.421 653 F HA -0.092 4.428 4.527 -0.011 0.000 0.358 653 F C -0.520 175.258 175.800 -0.036 0.000 1.115 653 F CA -0.860 57.123 58.000 -0.028 0.000 1.160 653 F CB 0.085 39.059 39.000 -0.044 0.000 1.123 653 F HN -0.611 7.608 8.300 0.212 0.208 0.508 654 D N 6.945 127.447 120.400 0.169 0.000 2.363 654 D HA -0.085 4.614 4.640 0.099 0.000 0.240 654 D C 0.683 176.946 176.300 -0.061 0.000 1.236 654 D CA -1.215 52.826 54.000 0.067 0.000 0.927 654 D CB 1.995 42.847 40.800 0.086 0.000 1.150 654 D HN 0.126 8.661 8.370 0.275 0.000 0.458 655 H N 1.026 120.052 119.070 -0.072 0.000 2.326 655 H HA -0.305 4.187 4.556 -0.106 0.000 0.301 655 H C 1.847 177.088 175.328 -0.146 0.000 1.081 655 H CA 4.814 60.803 56.048 -0.098 0.000 1.334 655 H CB 0.592 30.320 29.762 -0.057 0.000 1.385 655 H HN 0.362 8.796 8.280 0.256 0.000 0.504 656 E N -0.979 119.229 120.200 0.013 0.000 2.150 656 E HA -0.295 4.031 4.350 -0.040 0.000 0.193 656 E C 1.743 178.256 176.600 -0.145 0.000 0.985 656 E CA 3.222 59.593 56.400 -0.048 0.000 0.814 656 E CB -0.825 28.864 29.700 -0.018 0.000 0.752 656 E HN 0.472 8.870 8.360 0.064 0.000 0.466 657 N N -0.017 118.549 118.700 -0.223 0.000 2.069 657 N HA -0.267 4.358 4.740 -0.192 0.000 0.191 657 N C 2.106 177.097 175.510 -0.866 0.000 1.031 657 N CA 2.819 55.615 53.050 -0.423 0.000 0.852 657 N CB -0.843 37.389 38.487 -0.424 0.000 1.018 657 N HN 0.014 8.199 8.380 -0.153 0.103 0.423 658 I N 0.118 120.125 120.570 -0.939 0.000 2.202 658 I HA -0.496 2.914 4.170 -1.268 0.000 0.242 658 I C 1.213 177.097 176.117 -0.388 0.000 1.091 658 I CA 4.149 64.954 61.300 -0.824 0.000 1.368 658 I CB -0.072 37.629 38.000 -0.500 0.000 1.058 658 I HN 0.113 7.834 8.210 -0.672 0.086 0.410 659 K N -1.135 119.114 120.400 -0.251 0.000 2.057 659 K HA -0.416 3.828 4.320 -0.127 0.000 0.207 659 K C 2.062 178.591 176.600 -0.119 0.000 1.049 659 K CA 3.200 59.403 56.287 -0.140 0.000 0.931 659 K CB -0.757 31.694 32.500 -0.081 0.000 0.714 659 K HN -0.255 7.846 8.250 -0.247 0.000 0.440 660 Q N 0.764 120.494 119.800 -0.116 0.000 2.046 660 Q HA -0.292 4.040 4.340 -0.015 0.000 0.200 660 Q C 2.041 178.026 176.000 -0.025 0.000 0.975 660 Q CA 2.845 58.629 55.803 -0.032 0.000 0.836 660 Q CB 0.368 29.117 28.738 0.018 0.000 0.896 660 Q HN -0.239 7.937 8.270 -0.156 0.000 0.428 661 C N -0.184 119.048 119.300 -0.113 0.000 2.413 661 C HA -0.423 3.692 4.460 -0.575 0.000 0.277 661 C C 1.840 176.630 174.990 -0.334 0.000 1.228 661 C CA 2.871 61.703 59.018 -0.310 0.000 1.731 661 C CB -1.216 26.450 27.740 -0.123 0.000 2.042 661 C HN 0.187 8.193 8.230 -0.198 0.105 0.468 662 A N -0.791 121.908 122.820 -0.202 0.000 1.865 662 A HA -0.420 3.801 4.320 -0.165 0.000 0.217 662 A C 1.621 179.120 177.584 -0.142 0.000 1.191 662 A CA 3.572 55.514 52.037 -0.159 0.000 0.623 662 A CB -0.651 18.277 19.000 -0.119 0.000 0.826 662 A HN 0.226 8.259 8.150 -0.196 0.000 0.444 663 K N -3.252 117.088 120.400 -0.101 0.000 2.103 663 K HA -0.290 3.991 4.320 -0.066 0.000 0.204 663 K C 2.168 178.741 176.600 -0.045 0.000 1.052 663 K CA 3.027 59.276 56.287 -0.063 0.000 0.945 663 K CB -0.183 32.294 32.500 -0.038 0.000 0.722 663 K HN -0.591 7.600 8.250 -0.099 0.000 0.443 664 D N 0.728 121.110 120.400 -0.030 0.000 2.194 664 D HA -0.109 4.560 4.640 0.049 0.000 0.204 664 D C 2.172 178.486 176.300 0.023 0.000 0.964 664 D CA 4.227 58.257 54.000 0.050 0.000 0.846 664 D CB 0.381 41.303 40.800 0.203 0.000 0.962 664 D HN -0.186 8.155 8.370 -0.049 0.000 0.490 665 I N 0.764 121.251 120.570 -0.139 0.000 2.315 665 I HA -0.396 3.836 4.170 0.104 0.000 0.248 665 I C 1.302 177.218 176.117 -0.335 0.000 1.117 665 I CA 3.435 64.644 61.300 -0.152 0.000 1.404 665 I CB 0.100 37.955 38.000 -0.241 0.000 1.071 665 I HN 0.247 8.207 8.210 -0.244 0.104 0.419 666 V N -0.020 119.748 119.914 -0.244 0.000 2.255 666 V HA -0.531 3.446 4.120 -0.239 0.000 0.247 666 V C 1.949 178.035 176.094 -0.014 0.000 1.051 666 V CA 4.176 66.394 62.300 -0.136 0.000 1.018 666 V CB -0.999 30.813 31.823 -0.019 0.000 0.641 666 V HN -0.552 7.523 8.190 -0.182 0.006 0.445 667 K N -0.579 119.813 120.400 -0.013 0.000 2.021 667 K HA -0.243 4.117 4.320 0.066 0.000 0.205 667 K C 2.491 179.075 176.600 -0.028 0.000 1.047 667 K CA 3.370 59.668 56.287 0.019 0.000 0.943 667 K CB 0.220 32.737 32.500 0.028 0.000 0.725 667 K HN -0.853 7.381 8.250 -0.027 0.000 0.439 668 I N -0.459 120.102 120.570 -0.016 0.000 2.264 668 I HA -0.380 3.800 4.170 0.017 0.000 0.248 668 I C 1.736 177.787 176.117 -0.110 0.000 1.111 668 I CA 2.985 64.294 61.300 0.015 0.000 1.382 668 I CB -1.071 37.036 38.000 0.178 0.000 1.060 668 I HN 0.473 8.575 8.210 0.009 0.113 0.418 669 L N -0.938 120.092 121.223 -0.322 0.000 2.017 669 L HA -0.409 3.548 4.340 -0.638 0.000 0.208 669 L C 1.622 178.275 176.870 -0.361 0.000 1.073 669 L CA 3.884 58.371 54.840 -0.588 0.000 0.745 669 L CB -0.322 41.056 42.059 -1.136 0.000 0.894 669 L HN -0.308 7.722 8.230 -0.333 0.000 0.432 670 T N -1.222 113.189 114.554 -0.238 0.000 2.777 670 T HA -0.331 3.425 4.350 -0.990 0.000 0.266 670 T C 2.080 176.548 174.700 -0.387 0.000 1.040 670 T CA 4.347 66.121 62.100 -0.545 0.000 1.141 670 T CB -0.256 68.307 68.868 -0.509 0.000 0.868 670 T HN -0.574 7.585 8.240 -0.136 0.000 0.444 671 T N 3.268 117.709 114.554 -0.188 0.000 2.720 671 T HA -0.420 3.874 4.350 -0.094 0.000 0.268 671 T C 2.119 176.757 174.700 -0.103 0.000 1.037 671 T CA 4.753 66.789 62.100 -0.107 0.000 1.144 671 T CB -0.289 68.554 68.868 -0.042 0.000 0.864 671 T HN 0.350 8.397 8.240 -0.140 0.109 0.444 672 K N 0.887 121.221 120.400 -0.110 0.000 2.031 672 K HA -0.244 4.052 4.320 -0.040 0.000 0.205 672 K C 2.415 178.959 176.600 -0.094 0.000 1.049 672 K CA 3.344 59.587 56.287 -0.074 0.000 0.939 672 K CB 0.178 32.651 32.500 -0.044 0.000 0.717 672 K HN 0.032 8.099 8.250 -0.131 0.105 0.438 673 E N -0.737 119.366 120.200 -0.162 0.000 2.274 673 E HA -0.229 4.080 4.350 -0.069 0.000 0.194 673 E C 2.279 178.813 176.600 -0.110 0.000 0.996 673 E CA 2.597 58.918 56.400 -0.132 0.000 0.840 673 E CB -0.466 29.143 29.700 -0.150 0.000 0.772 673 E HN 0.143 8.366 8.360 -0.228 0.000 0.491 674 L N 1.248 122.373 121.223 -0.163 0.000 2.313 674 L HA 0.043 4.626 4.340 -0.015 -0.252 0.214 674 L C 1.448 178.302 176.870 -0.027 0.000 1.119 674 L CA 1.576 56.370 54.840 -0.076 0.000 0.809 674 L CB 0.215 42.213 42.059 -0.102 0.000 0.933 674 L HN 0.609 8.569 8.230 -0.239 0.126 0.449 675 K N -1.312 119.064 120.400 -0.038 0.000 2.217 675 K HA -0.252 4.066 4.320 -0.004 0.000 0.202 675 K C 1.455 178.053 176.600 -0.003 0.000 1.051 675 K CA 2.414 58.693 56.287 -0.014 0.000 0.952 675 K CB -0.232 32.259 32.500 -0.015 0.000 0.736 675 K HN -0.392 7.682 8.250 -0.066 0.136 0.453 676 K N -2.778 117.617 120.400 -0.007 0.000 2.007 676 K HA -0.113 4.213 4.320 0.010 0.000 0.206 676 K C 0.588 177.199 176.600 0.018 0.000 1.047 676 K CA 2.135 58.426 56.287 0.007 0.000 0.937 676 K CB 0.720 33.225 32.500 0.008 0.000 0.718 676 K HN -0.606 7.501 8.250 -0.024 0.128 0.438 677 D N -0.472 119.943 120.400 0.025 0.000 2.473 677 D HA 0.273 4.935 4.640 0.037 0.000 0.253 677 D C -0.249 176.085 176.300 0.056 0.000 1.233 677 D CA -0.426 53.600 54.000 0.044 0.000 0.908 677 D CB 1.518 42.354 40.800 0.061 0.000 1.170 677 D HN -0.041 8.225 8.370 0.015 0.114 0.558 678 S N 2.061 117.790 115.700 0.047 0.000 2.522 678 S HA -0.125 4.545 4.470 0.051 -0.169 0.227 678 S C -0.011 174.635 174.600 0.077 0.000 0.986 678 S CA 2.360 60.592 58.200 0.054 0.000 0.929 678 S CB 0.458 63.681 63.200 0.039 0.000 0.769 678 S HN 0.400 8.733 8.310 0.039 0.000 0.529 679 S N 0.475 116.221 115.700 0.076 0.000 2.526 679 S HA 0.127 4.648 4.470 0.084 0.000 0.245 679 S C -1.049 173.611 174.600 0.101 0.000 1.103 679 S CA -1.177 57.070 58.200 0.078 0.000 1.095 679 S CB -0.583 62.645 63.200 0.048 0.000 0.826 679 S HN -0.167 8.130 8.310 0.065 0.052 0.468 680 R N 3.758 124.359 120.500 0.168 0.000 2.248 680 R HA 0.096 4.524 4.340 0.147 0.000 0.337 680 R C -1.895 174.592 176.300 0.311 0.000 1.106 680 R CA -1.971 54.270 56.100 0.235 0.000 0.959 680 R CB 0.432 30.908 30.300 0.294 0.000 1.075 680 R HN -0.760 7.536 8.270 0.177 0.080 0.480 681 A N 7.306 130.163 122.820 0.062 0.000 2.409 681 A HA 0.141 4.370 4.320 -0.151 0.000 0.262 681 A C -2.073 175.195 177.584 -0.525 0.000 1.113 681 A CA -2.410 49.526 52.037 -0.168 0.000 0.790 681 A CB -0.256 18.647 19.000 -0.161 0.000 1.046 681 A HN 0.056 8.226 8.150 0.033 0.000 0.496 682 P HA 0.095 2.645 4.420 -3.117 0.000 0.263 682 P C -2.000 174.574 177.300 -1.210 0.000 1.195 682 P CA -1.294 60.580 63.100 -2.043 0.000 0.762 682 P CB -0.446 30.068 31.700 -1.977 0.000 0.799 683 P HA -0.014 4.077 4.420 -0.548 0.000 0.270 683 P C 0.118 176.893 177.300 -0.874 0.000 1.223 683 P CA -0.752 61.833 63.100 -0.859 0.000 0.785 683 P CB 0.545 31.815 31.700 -0.717 0.000 0.923 684 D N -0.913 119.234 120.400 -0.423 0.000 2.088 684 D HA -0.354 4.163 4.640 -0.205 0.000 0.191 684 D C -0.341 175.958 176.300 -0.001 0.000 0.992 684 D CA 2.385 56.264 54.000 -0.202 0.000 0.831 684 D CB 0.192 40.929 40.800 -0.105 0.000 0.973 684 D HN 0.236 8.408 8.370 -0.331 0.000 0.447 685 D N -2.446 118.008 120.400 0.090 0.000 2.744 685 D HA 0.173 5.259 4.640 0.743 0.000 0.304 685 D C -1.529 175.026 176.300 0.425 0.000 1.179 685 D CA -1.227 53.011 54.000 0.398 0.000 1.024 685 D CB 2.447 43.372 40.800 0.208 0.000 1.453 685 D HN -0.327 8.027 8.370 -0.027 0.000 0.529 686 L N 1.702 123.089 121.223 0.273 0.000 2.704 686 L HA -0.066 4.326 4.340 0.087 0.000 0.279 686 L C -0.210 176.674 176.870 0.024 0.000 1.147 686 L CA 0.398 55.242 54.840 0.006 0.000 0.994 686 L CB -0.403 41.452 42.059 -0.341 0.000 1.332 686 L HN 0.312 8.679 8.230 0.228 0.000 0.471 687 T N 6.495 121.081 114.554 0.053 0.000 2.899 687 T HA 0.144 4.504 4.350 0.017 0.000 0.295 687 T C 0.961 175.675 174.700 0.024 0.000 1.033 687 T CA -0.394 61.721 62.100 0.025 0.000 1.084 687 T CB 1.092 69.969 68.868 0.015 0.000 0.979 687 T HN -0.260 8.040 8.240 0.100 0.000 0.532 688 K N 4.694 125.107 120.400 0.021 0.000 2.059 688 K HA -0.482 3.858 4.320 0.033 0.000 0.212 688 K C 2.442 179.079 176.600 0.061 0.000 1.050 688 K CA 4.132 60.440 56.287 0.034 0.000 0.927 688 K CB -0.524 31.991 32.500 0.026 0.000 0.714 688 K HN 0.370 8.629 8.250 0.015 0.000 0.447 689 G N -1.564 107.263 108.800 0.046 0.000 2.433 689 G HA2 -0.285 3.698 3.960 0.038 0.000 0.216 689 G HA3 -0.285 3.698 3.960 0.038 0.000 0.216 689 G C 1.455 176.416 174.900 0.101 0.000 1.186 689 G CA 1.725 46.858 45.100 0.055 0.000 0.779 689 G HN 0.173 8.481 8.290 0.030 0.000 0.543 690 K N 1.771 122.231 120.400 0.100 0.000 2.057 690 K HA -0.262 4.159 4.320 0.168 0.000 0.207 690 K C 1.887 178.547 176.600 0.101 0.000 1.049 690 K CA 1.937 58.312 56.287 0.147 0.000 0.931 690 K CB -0.468 32.159 32.500 0.211 0.000 0.714 690 K HN -0.608 7.689 8.250 0.079 0.000 0.440 691 R N -0.885 119.627 120.500 0.020 0.000 2.091 691 R HA -0.397 3.811 4.340 -0.219 0.000 0.238 691 R C 2.309 178.617 176.300 0.013 0.000 1.136 691 R CA 3.541 59.597 56.100 -0.074 0.000 0.959 691 R CB -0.208 30.043 30.300 -0.082 0.000 0.856 691 R HN 0.585 8.758 8.270 0.029 0.115 0.437 692 H N -0.517 118.552 119.070 -0.003 0.000 2.353 692 H HA -0.203 4.359 4.556 0.010 0.000 0.300 692 H C 2.118 177.474 175.328 0.046 0.000 1.090 692 H CA 3.958 60.017 56.048 0.018 0.000 1.327 692 H CB 0.331 30.105 29.762 0.020 0.000 1.383 692 H HN -0.098 8.292 8.280 0.182 0.000 0.508 693 K N -0.866 119.664 120.400 0.216 0.000 2.057 693 K HA -0.225 4.373 4.320 0.224 -0.144 0.206 693 K C 2.488 179.189 176.600 0.168 0.000 1.050 693 K CA 2.218 58.620 56.287 0.192 0.000 0.935 693 K CB -0.364 32.237 32.500 0.169 0.000 0.715 693 K HN -0.442 7.839 8.250 0.210 0.095 0.439 694 V N -2.527 117.471 119.914 0.141 0.000 2.515 694 V HA -0.363 3.863 4.120 0.176 0.000 0.250 694 V C 1.770 177.963 176.094 0.165 0.000 1.058 694 V CA 4.159 66.559 62.300 0.167 0.000 1.064 694 V CB -0.611 31.323 31.823 0.186 0.000 0.675 694 V HN 0.340 8.603 8.190 0.121 0.000 0.461 695 K N 0.153 120.590 120.400 0.061 0.000 2.097 695 K HA -0.246 4.092 4.320 0.029 0.000 0.205 695 K C 2.665 179.269 176.600 0.007 0.000 1.050 695 K CA 2.909 59.197 56.287 0.003 0.000 0.938 695 K CB -0.769 31.673 32.500 -0.096 0.000 0.718 695 K HN -0.350 7.899 8.250 0.028 0.018 0.442 696 E N 0.018 120.231 120.200 0.021 0.000 2.072 696 E HA -0.285 4.057 4.350 -0.013 0.000 0.191 696 E C 2.307 178.967 176.600 0.100 0.000 0.985 696 E CA 2.772 59.197 56.400 0.041 0.000 0.801 696 E CB -0.094 29.653 29.700 0.077 0.000 0.750 696 E HN -0.530 7.842 8.360 0.020 0.000 0.452 697 F N 1.373 121.337 119.950 0.024 0.000 2.075 697 F HA -0.340 4.217 4.527 0.049 0.000 0.297 697 F C 1.520 177.359 175.800 0.065 0.000 1.113 697 F CA 3.654 61.681 58.000 0.044 0.000 1.218 697 F CB 0.503 39.526 39.000 0.039 0.000 0.984 697 F HN 0.161 8.641 8.300 0.301 0.000 0.472 698 I N -0.874 119.797 120.570 0.168 0.000 2.315 698 I HA -0.622 3.543 4.170 -0.009 0.000 0.248 698 I C 1.029 177.124 176.117 -0.037 0.000 1.117 698 I CA 3.608 64.934 61.300 0.043 0.000 1.404 698 I CB -0.001 38.043 38.000 0.072 0.000 1.071 698 I HN 0.494 8.763 8.210 0.287 0.113 0.419 699 N N 0.186 118.859 118.700 -0.044 0.000 2.043 699 N HA -0.410 4.260 4.740 -0.117 0.000 0.193 699 N C 1.916 177.370 175.510 -0.094 0.000 1.037 699 N CA 3.597 56.597 53.050 -0.083 0.000 0.851 699 N CB -0.146 38.301 38.487 -0.067 0.000 1.027 699 N HN -0.095 8.281 8.380 -0.008 0.000 0.422 700 S N -0.082 115.560 115.700 -0.097 0.000 2.402 700 S HA -0.254 4.157 4.470 -0.099 0.000 0.229 700 S C 2.093 176.608 174.600 -0.142 0.000 1.021 700 S CA 2.527 60.654 58.200 -0.120 0.000 0.974 700 S CB -0.169 62.953 63.200 -0.130 0.000 0.800 700 S HN -0.519 7.739 8.310 -0.085 0.000 0.484 701 Y N 3.399 123.506 120.300 -0.322 0.000 2.145 701 Y HA -0.398 3.975 4.550 -0.296 0.000 0.286 701 Y C 1.815 177.638 175.900 -0.129 0.000 1.145 701 Y CA 3.541 61.469 58.100 -0.287 0.000 1.148 701 Y CB -0.042 38.203 38.460 -0.359 0.000 0.981 701 Y HN -0.107 7.994 8.280 -0.151 0.089 0.507 702 M N -2.092 117.591 119.600 0.137 0.000 2.117 702 M HA -0.575 4.020 4.480 0.192 0.000 0.262 702 M C 1.815 178.064 176.300 -0.085 0.000 1.065 702 M CA 4.530 59.783 55.300 -0.078 0.000 1.114 702 M CB -0.230 32.034 32.600 -0.560 0.000 1.361 702 M HN 0.261 8.475 8.290 0.051 0.106 0.408 703 D N -0.661 119.678 120.400 -0.102 0.000 2.149 703 D HA -0.365 4.223 4.640 -0.087 0.000 0.198 703 D C 1.985 178.250 176.300 -0.059 0.000 0.990 703 D CA 3.905 57.855 54.000 -0.084 0.000 0.839 703 D CB -0.028 40.721 40.800 -0.085 0.000 0.948 703 D HN -0.149 8.156 8.370 -0.109 0.000 0.460 704 K N -2.001 118.351 120.400 -0.079 0.000 2.097 704 K HA -0.278 3.985 4.320 -0.096 0.000 0.205 704 K C 2.003 178.571 176.600 -0.053 0.000 1.050 704 K CA 2.951 59.175 56.287 -0.106 0.000 0.938 704 K CB -0.048 32.315 32.500 -0.227 0.000 0.718 704 K HN -0.492 7.573 8.250 -0.091 0.131 0.442 705 I N -1.405 119.181 120.570 0.027 0.000 2.480 705 I HA -0.255 3.937 4.170 0.036 0.000 0.251 705 I C 1.958 178.133 176.117 0.096 0.000 1.124 705 I CA 1.492 62.850 61.300 0.097 0.000 1.444 705 I CB -0.481 37.682 38.000 0.272 0.000 1.098 705 I HN -0.626 7.494 8.210 0.062 0.127 0.428 706 I N 0.571 121.196 120.570 0.090 0.000 2.252 706 I HA -0.487 3.740 4.170 0.095 0.000 0.245 706 I C 2.217 178.348 176.117 0.024 0.000 1.102 706 I CA 4.440 65.777 61.300 0.062 0.000 1.385 706 I CB -0.272 37.740 38.000 0.019 0.000 1.064 706 I HN 0.017 8.273 8.210 0.078 0.000 0.414 707 L N -0.656 120.567 121.223 0.001 0.000 2.083 707 L HA -0.350 3.985 4.340 -0.009 0.000 0.209 707 L C 1.141 178.007 176.870 -0.007 0.000 1.083 707 L CA 3.376 58.209 54.840 -0.011 0.000 0.752 707 L CB -0.443 41.601 42.059 -0.026 0.000 0.899 707 L HN 0.195 8.421 8.230 -0.006 0.000 0.433 708 K N -1.661 118.735 120.400 -0.006 0.000 2.062 708 K HA -0.359 3.954 4.320 -0.013 0.000 0.205 708 K C 1.998 178.600 176.600 0.004 0.000 1.051 708 K CA 3.098 59.381 56.287 -0.007 0.000 0.941 708 K CB -0.165 32.327 32.500 -0.013 0.000 0.719 708 K HN -0.742 7.493 8.250 -0.004 0.013 0.440 709 K N -1.863 118.548 120.400 0.017 0.000 2.103 709 K HA -0.209 4.120 4.320 0.016 0.000 0.204 709 K C 2.735 179.345 176.600 0.017 0.000 1.052 709 K CA 2.749 59.049 56.287 0.022 0.000 0.945 709 K CB 0.063 32.587 32.500 0.039 0.000 0.722 709 K HN -0.467 7.799 8.250 0.026 0.000 0.443 710 K N -0.341 120.069 120.400 0.016 0.000 2.211 710 K HA -0.272 4.056 4.320 0.014 0.000 0.203 710 K C 2.435 179.038 176.600 0.005 0.000 1.050 710 K CA 2.715 59.008 56.287 0.011 0.000 0.945 710 K CB -0.233 32.272 32.500 0.008 0.000 0.732 710 K HN 0.176 8.332 8.250 0.019 0.106 0.451 711 Q N -1.296 118.505 119.800 0.001 0.000 2.291 711 Q HA -0.213 4.125 4.340 -0.003 0.000 0.206 711 Q C 1.998 177.997 176.000 -0.001 0.000 0.976 711 Q CA 2.814 58.616 55.803 -0.002 0.000 0.875 711 Q CB -0.234 28.500 28.738 -0.006 0.000 0.927 711 Q HN -0.399 7.750 8.270 0.002 0.122 0.450 712 K N -1.580 118.821 120.400 0.002 0.000 2.314 712 K HA -0.063 4.257 4.320 -0.000 0.000 0.198 712 K C 0.594 177.195 176.600 0.003 0.000 1.045 712 K CA 0.757 57.045 56.287 0.002 0.000 0.988 712 K CB 0.158 32.660 32.500 0.003 0.000 0.783 712 K HN -0.528 7.552 8.250 0.004 0.172 0.484 713 K N -2.636 117.767 120.400 0.005 0.000 2.646 713 K HA 0.149 4.472 4.320 0.004 0.000 0.206 713 K C -1.035 175.567 176.600 0.004 0.000 1.069 713 K CA -1.466 54.825 56.287 0.005 0.000 1.067 713 K CB 0.153 32.658 32.500 0.008 0.000 0.807 713 K HN -0.597 7.486 8.250 0.005 0.170 0.482 714 A N 0.000 122.821 122.820 0.002 0.000 2.254 714 A HA 0.000 4.349 4.320 0.001 -0.029 0.244 714 A CA 0.000 52.037 52.037 0.000 0.000 0.836 714 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 714 A HN 0.000 8.082 8.150 0.001 0.069 0.486