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 1wa8_9_B DATA FIRST_RESID 601 DATA SEQUENCE MTEQQWNFAG IEAAASAIQG NVTSIHSLLD EGKQSLTKLA AAWGGSGSEA DATA SEQUENCE YQGVQQKWDA TATELNNALQ NLARTISEAG QAMASTEGNV TGMFA 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 601 M HA 0.000 4.432 4.480 -0.081 0.000 0.227 601 M C 0.000 176.265 176.300 -0.058 0.000 1.140 601 M CA 0.000 55.248 55.300 -0.087 0.000 0.988 601 M CB 0.000 32.557 32.600 -0.072 0.000 1.302 602 T N 1.405 115.935 114.554 -0.040 0.000 2.759 602 T HA -0.256 4.085 4.350 -0.016 0.000 0.269 602 T C -0.207 174.466 174.700 -0.044 0.000 1.042 602 T CA 1.579 63.664 62.100 -0.025 0.000 1.140 602 T CB 0.343 69.212 68.868 0.002 0.000 0.864 602 T HN -0.046 8.180 8.240 -0.023 0.000 0.455 603 E N -0.509 119.638 120.200 -0.088 0.000 2.283 603 E HA 0.208 4.538 4.350 -0.033 0.000 0.258 603 E C -0.934 175.613 176.600 -0.089 0.000 0.893 603 E CA -0.354 55.998 56.400 -0.080 0.000 0.798 603 E CB 0.867 30.511 29.700 -0.093 0.000 1.242 603 E HN 0.013 8.293 8.360 -0.126 0.005 0.414 604 Q N 4.016 123.797 119.800 -0.032 0.000 2.170 604 Q HA -0.320 3.996 4.340 -0.040 0.000 0.203 604 Q C 1.623 177.641 176.000 0.031 0.000 0.976 604 Q CA 2.799 58.593 55.803 -0.015 0.000 0.858 604 Q CB 0.036 28.773 28.738 -0.001 0.000 0.907 604 Q HN 0.575 8.836 8.270 -0.016 0.000 0.433 605 Q N -0.836 119.007 119.800 0.071 0.000 2.082 605 Q HA -0.223 4.189 4.340 0.120 0.000 0.211 605 Q C -0.345 175.813 176.000 0.264 0.000 1.002 605 Q CA 1.932 57.831 55.803 0.160 0.000 0.868 605 Q CB 0.070 28.939 28.738 0.219 0.000 0.931 605 Q HN 0.113 8.401 8.270 0.057 0.015 0.414 606 W N -2.937 118.382 121.300 0.032 0.000 2.916 606 W HA 0.209 4.881 4.660 0.020 0.000 0.317 606 W C -2.492 174.060 176.519 0.055 0.000 1.047 606 W CA -1.958 55.408 57.345 0.036 0.000 1.234 606 W CB 0.275 29.760 29.460 0.041 0.000 1.143 606 W HN -0.703 7.520 8.180 0.057 -0.008 0.372 607 N N 6.811 125.435 118.700 -0.127 0.000 2.406 607 N HA -0.060 4.446 4.740 -0.390 0.000 0.269 607 N C 0.469 175.763 175.510 -0.359 0.000 1.210 607 N CA -1.277 51.592 53.050 -0.302 0.000 0.966 607 N CB -0.224 38.141 38.487 -0.203 0.000 1.293 607 N HN 0.197 8.580 8.380 0.005 0.000 0.491 608 F N 7.235 126.742 119.950 -0.738 0.000 2.120 608 F HA -0.493 3.859 4.527 -0.291 0.000 0.300 608 F C 0.522 176.233 175.800 -0.149 0.000 1.095 608 F CA 2.911 60.584 58.000 -0.544 0.000 1.249 608 F CB -0.769 37.805 39.000 -0.710 0.000 0.995 608 F HN -0.270 7.595 8.300 -0.726 0.000 0.480 609 A N -2.116 119.653 122.820 -1.751 0.000 2.172 609 A HA -0.200 3.529 4.320 -0.984 0.000 0.216 609 A C 1.540 178.838 177.584 -0.477 0.000 1.154 609 A CA 1.758 53.043 52.037 -1.254 0.000 0.701 609 A CB -1.101 17.101 19.000 -1.330 0.000 0.789 609 A HN -0.063 6.851 8.150 -2.207 -0.088 0.465 610 G N -1.179 107.414 108.800 -0.346 0.000 2.570 610 G HA2 0.075 3.948 3.960 -0.135 0.000 0.209 610 G HA3 0.075 3.946 3.960 -0.148 0.000 0.209 610 G C 0.810 175.684 174.900 -0.043 0.000 1.168 610 G CA 0.792 45.799 45.100 -0.156 0.000 0.831 610 G HN -0.105 7.903 8.290 -0.399 0.044 0.564 611 I N 2.511 123.104 120.570 0.038 0.000 2.614 611 I HA -0.270 3.952 4.170 0.087 0.000 0.258 611 I C 0.727 176.918 176.117 0.124 0.000 1.189 611 I CA 2.088 63.467 61.300 0.132 0.000 1.462 611 I CB -0.343 37.834 38.000 0.294 0.000 1.092 611 I HN 0.735 8.849 8.210 0.035 0.118 0.442 612 E N 0.450 120.718 120.200 0.114 0.000 2.046 612 E HA -0.407 4.040 4.350 0.161 0.000 0.190 612 E C 1.627 178.261 176.600 0.056 0.000 0.982 612 E CA 3.185 59.659 56.400 0.124 0.000 0.800 612 E CB -0.079 29.725 29.700 0.173 0.000 0.756 612 E HN 0.274 8.539 8.360 0.059 0.131 0.449 613 A N -1.341 121.484 122.820 0.009 0.000 2.072 613 A HA -0.024 4.302 4.320 0.010 0.000 0.216 613 A C 1.799 179.383 177.584 -0.000 0.000 1.156 613 A CA 1.796 53.832 52.037 -0.003 0.000 0.701 613 A CB -0.698 18.283 19.000 -0.031 0.000 0.816 613 A HN -0.508 7.626 8.150 -0.027 0.000 0.458 614 A N -0.293 122.530 122.820 0.004 0.000 1.884 614 A HA -0.512 3.806 4.320 -0.004 0.000 0.219 614 A C 1.381 178.965 177.584 0.001 0.000 1.197 614 A CA 3.351 55.391 52.037 0.004 0.000 0.637 614 A CB -0.778 18.233 19.000 0.019 0.000 0.827 614 A HN 0.184 8.121 8.150 0.009 0.218 0.450 615 A N -2.329 120.494 122.820 0.005 0.000 1.873 615 A HA -0.476 3.830 4.320 -0.023 0.000 0.218 615 A C 1.784 179.361 177.584 -0.012 0.000 1.193 615 A CA 3.149 55.179 52.037 -0.011 0.000 0.629 615 A CB -1.052 17.942 19.000 -0.010 0.000 0.826 615 A HN -0.422 7.740 8.150 0.020 0.000 0.447 616 S N -1.440 114.259 115.700 -0.001 0.000 2.402 616 S HA -0.360 4.111 4.470 0.001 0.000 0.233 616 S C 1.887 176.486 174.600 -0.002 0.000 1.030 616 S CA 2.982 61.183 58.200 0.002 0.000 1.003 616 S CB -0.560 62.645 63.200 0.008 0.000 0.813 616 S HN -0.204 8.054 8.310 0.007 0.057 0.477 617 A N 1.351 124.169 122.820 -0.005 0.000 1.929 617 A HA -0.164 4.154 4.320 -0.003 0.000 0.216 617 A C 2.134 179.713 177.584 -0.008 0.000 1.176 617 A CA 2.993 55.026 52.037 -0.005 0.000 0.628 617 A CB -0.860 18.135 19.000 -0.007 0.000 0.816 617 A HN 0.111 8.110 8.150 -0.004 0.149 0.444 618 I N -0.738 119.824 120.570 -0.014 0.000 2.226 618 I HA -0.516 3.642 4.170 -0.019 0.000 0.245 618 I C 2.100 178.205 176.117 -0.019 0.000 1.100 618 I CA 2.824 64.111 61.300 -0.021 0.000 1.374 618 I CB -1.591 36.388 38.000 -0.034 0.000 1.057 618 I HN -0.003 8.085 8.210 -0.015 0.113 0.413 619 Q N -0.191 119.599 119.800 -0.017 0.000 2.002 619 Q HA -0.398 3.932 4.340 -0.017 0.000 0.204 619 Q C 2.942 178.945 176.000 0.005 0.000 0.988 619 Q CA 3.747 59.545 55.803 -0.009 0.000 0.843 619 Q CB -0.494 28.242 28.738 -0.003 0.000 0.908 619 Q HN 0.041 8.301 8.270 -0.018 0.000 0.420 620 G N -2.586 106.218 108.800 0.008 0.000 2.450 620 G HA2 -0.358 3.609 3.960 0.012 0.000 0.220 620 G HA3 -0.358 3.615 3.960 0.021 0.000 0.220 620 G C 1.599 176.509 174.900 0.016 0.000 1.130 620 G CA 2.023 47.132 45.100 0.015 0.000 0.760 620 G HN -0.236 8.057 8.290 0.004 0.000 0.557 621 N N 1.790 120.494 118.700 0.007 0.000 2.300 621 N HA -0.203 4.544 4.740 0.011 0.000 0.179 621 N C 2.130 177.645 175.510 0.008 0.000 1.016 621 N CA 2.780 55.834 53.050 0.006 0.000 0.876 621 N CB 0.304 38.789 38.487 -0.003 0.000 0.979 621 N HN -0.110 8.166 8.380 0.001 0.105 0.432 622 V N 0.978 120.893 119.914 0.002 0.000 2.244 622 V HA -0.432 3.679 4.120 -0.016 0.000 0.244 622 V C 1.743 177.859 176.094 0.036 0.000 1.042 622 V CA 4.470 66.768 62.300 -0.004 0.000 1.006 622 V CB -0.276 31.532 31.823 -0.026 0.000 0.641 622 V HN 0.479 8.432 8.190 -0.002 0.235 0.446 623 T N -1.055 113.535 114.554 0.060 0.000 2.759 623 T HA -0.312 4.168 4.350 0.218 0.000 0.269 623 T C 2.116 176.882 174.700 0.111 0.000 1.042 623 T CA 3.881 66.056 62.100 0.125 0.000 1.140 623 T CB -0.835 68.090 68.868 0.095 0.000 0.864 623 T HN 0.355 8.619 8.240 0.041 0.000 0.455 624 S N 3.039 118.778 115.700 0.064 0.000 2.365 624 S HA -0.321 4.178 4.470 0.048 0.000 0.225 624 S C 2.254 176.892 174.600 0.063 0.000 1.039 624 S CA 4.033 62.264 58.200 0.052 0.000 1.033 624 S CB -0.811 62.409 63.200 0.034 0.000 0.887 624 S HN -0.416 7.842 8.310 0.048 0.081 0.447 625 I N 1.170 121.775 120.570 0.059 0.000 2.546 625 I HA -0.409 3.785 4.170 0.040 0.000 0.255 625 I C 1.149 177.329 176.117 0.104 0.000 1.163 625 I CA 3.510 64.839 61.300 0.048 0.000 1.457 625 I CB -0.045 37.958 38.000 0.004 0.000 1.092 625 I HN -0.615 7.623 8.210 0.047 0.000 0.434 626 H N 1.173 120.241 119.070 -0.002 0.000 2.319 626 H HA -0.451 4.212 4.556 -0.005 -0.110 0.299 626 H C 2.154 177.498 175.328 0.027 0.000 1.092 626 H CA 3.726 59.777 56.048 0.005 0.000 1.302 626 H CB 0.467 30.233 29.762 0.005 0.000 1.373 626 H HN -0.134 8.131 8.280 0.191 0.129 0.497 627 S N -0.174 115.554 115.700 0.047 0.000 2.371 627 S HA -0.214 4.201 4.470 -0.093 0.000 0.221 627 S C 1.673 176.307 174.600 0.055 0.000 1.036 627 S CA 3.620 61.812 58.200 -0.015 0.000 0.965 627 S CB 0.328 63.519 63.200 -0.015 0.000 0.845 627 S HN 0.102 8.465 8.310 0.089 0.000 0.475 628 L N 2.305 123.575 121.223 0.079 0.000 1.991 628 L HA -0.478 3.925 4.340 0.104 0.000 0.221 628 L C 1.547 178.530 176.870 0.188 0.000 1.079 628 L CA 3.731 58.638 54.840 0.112 0.000 0.778 628 L CB -0.258 41.856 42.059 0.092 0.000 0.893 628 L HN 0.598 8.753 8.230 0.072 0.118 0.437 629 L N -2.770 118.555 121.223 0.169 0.000 2.043 629 L HA -0.471 4.113 4.340 0.408 0.000 0.212 629 L C 2.413 179.500 176.870 0.362 0.000 1.075 629 L CA 3.579 58.577 54.840 0.262 0.000 0.752 629 L CB -1.307 40.786 42.059 0.057 0.000 0.891 629 L HN 0.090 8.274 8.230 0.107 0.110 0.432 630 D N -2.256 118.259 120.400 0.192 0.000 2.218 630 D HA -0.278 4.461 4.640 0.165 0.000 0.204 630 D C 2.381 178.752 176.300 0.119 0.000 0.976 630 D CA 3.670 57.750 54.000 0.134 0.000 0.853 630 D CB -0.382 40.437 40.800 0.032 0.000 0.939 630 D HN -0.502 7.861 8.370 0.129 0.084 0.481 631 E N -0.496 119.782 120.200 0.129 0.000 2.046 631 E HA -0.111 4.273 4.350 0.057 0.000 0.190 631 E C 2.926 179.579 176.600 0.088 0.000 0.982 631 E CA 2.130 58.585 56.400 0.092 0.000 0.800 631 E CB -0.025 29.727 29.700 0.086 0.000 0.756 631 E HN 0.173 8.362 8.360 0.146 0.259 0.449 632 G N -0.109 108.801 108.800 0.184 0.000 2.422 632 G HA2 -0.284 3.790 3.960 0.190 0.000 0.218 632 G HA3 -0.284 3.654 3.960 -0.035 0.000 0.218 632 G C 1.107 175.843 174.900 -0.273 0.000 1.140 632 G CA 1.524 46.642 45.100 0.029 0.000 0.775 632 G HN 0.541 8.914 8.290 0.315 0.106 0.545 633 K N 1.282 121.671 120.400 -0.019 0.000 2.152 633 K HA -0.303 3.696 4.320 -0.535 0.000 0.206 633 K C 2.197 178.722 176.600 -0.126 0.000 1.048 633 K CA 2.660 58.875 56.287 -0.120 0.000 0.933 633 K CB -0.238 32.390 32.500 0.214 0.000 0.721 633 K HN 0.377 8.682 8.250 0.297 0.123 0.447 634 Q N -3.300 116.465 119.800 -0.058 0.000 2.297 634 Q HA -0.175 4.145 4.340 -0.034 0.000 0.204 634 Q C 1.746 177.700 176.000 -0.078 0.000 0.962 634 Q CA 2.297 58.072 55.803 -0.046 0.000 0.879 634 Q CB -0.096 28.633 28.738 -0.015 0.000 0.947 634 Q HN -0.579 7.559 8.270 -0.014 0.124 0.462 635 S N -0.889 114.736 115.700 -0.125 0.000 2.478 635 S HA -0.070 4.354 4.470 -0.077 0.000 0.222 635 S C 1.464 175.978 174.600 -0.143 0.000 1.008 635 S CA 1.831 59.961 58.200 -0.117 0.000 0.928 635 S CB 0.380 63.516 63.200 -0.107 0.000 0.781 635 S HN -0.115 7.913 8.310 -0.159 0.186 0.518 636 L N 2.380 123.450 121.223 -0.256 0.000 1.989 636 L HA -0.309 3.914 4.340 -0.195 0.000 0.211 636 L C 1.887 178.697 176.870 -0.099 0.000 1.071 636 L CA 3.772 58.476 54.840 -0.227 0.000 0.749 636 L CB -0.626 41.183 42.059 -0.415 0.000 0.890 636 L HN 0.087 7.993 8.230 -0.343 0.118 0.431 637 T N -3.382 111.117 114.554 -0.091 0.000 3.007 637 T HA -0.262 3.862 4.350 -0.376 0.000 0.270 637 T C 1.555 176.130 174.700 -0.208 0.000 1.107 637 T CA 2.810 64.807 62.100 -0.170 0.000 1.118 637 T CB -0.219 68.623 68.868 -0.043 0.000 0.889 637 T HN -0.579 7.613 8.240 -0.079 0.000 0.506 638 K N -1.462 118.864 120.400 -0.123 0.000 2.211 638 K HA -0.040 4.224 4.320 -0.093 0.000 0.201 638 K C 1.606 178.172 176.600 -0.055 0.000 1.052 638 K CA 2.568 58.804 56.287 -0.085 0.000 0.973 638 K CB -0.105 32.361 32.500 -0.058 0.000 0.766 638 K HN -0.279 7.724 8.250 -0.104 0.185 0.466 639 L N -2.004 119.222 121.223 0.005 0.000 2.509 639 L HA 0.082 4.455 4.340 0.055 0.000 0.222 639 L C 1.817 178.892 176.870 0.342 0.000 1.123 639 L CA -0.415 54.520 54.840 0.157 0.000 0.856 639 L CB -1.654 40.562 42.059 0.261 0.000 0.985 639 L HN 0.523 8.533 8.230 -0.013 0.212 0.456 640 A N 1.618 124.426 122.820 -0.020 0.000 1.903 640 A HA -0.400 3.812 4.320 -0.180 0.000 0.219 640 A C 1.729 179.344 177.584 0.052 0.000 1.191 640 A CA 3.501 55.309 52.037 -0.381 0.000 0.638 640 A CB -1.353 16.672 19.000 -1.625 0.000 0.823 640 A HN 0.377 8.242 8.150 -0.215 0.156 0.451 641 A N -1.770 121.026 122.820 -0.039 0.000 1.986 641 A HA -0.268 4.156 4.320 -0.009 -0.109 0.220 641 A C 2.261 179.870 177.584 0.042 0.000 1.171 641 A CA 2.432 54.467 52.037 -0.003 0.000 0.640 641 A CB -0.850 18.127 19.000 -0.038 0.000 0.811 641 A HN 0.203 8.293 8.150 -0.105 -0.004 0.451 642 A N -0.890 121.957 122.820 0.044 0.000 2.076 642 A HA -0.208 4.024 4.320 -0.146 0.000 0.220 642 A C 0.842 178.304 177.584 -0.204 0.000 1.160 642 A CA 2.264 54.205 52.037 -0.160 0.000 0.653 642 A CB -0.553 18.216 19.000 -0.385 0.000 0.801 642 A HN 0.552 8.588 8.150 0.102 0.176 0.455 643 W N -4.804 116.488 121.300 -0.013 0.000 2.942 643 W HA 0.063 4.743 4.660 0.034 0.000 0.263 643 W C 0.153 176.685 176.519 0.022 0.000 1.296 643 W CA 1.206 58.571 57.345 0.033 0.000 1.504 643 W CB 0.833 30.358 29.460 0.108 0.000 1.096 643 W HN 0.468 8.789 8.180 0.543 0.184 0.639 644 G N -4.499 104.409 108.800 0.180 0.000 2.813 644 G HA2 -0.163 3.866 3.960 0.114 0.000 0.194 644 G HA3 -0.163 3.831 3.960 0.056 0.000 0.194 644 G C -0.994 173.946 174.900 0.068 0.000 1.010 644 G CA -0.478 44.682 45.100 0.100 0.000 0.771 644 G HN -0.215 7.953 8.290 0.160 0.217 0.485 645 G N -0.704 108.137 108.800 0.069 0.000 2.315 645 G HA2 -0.041 3.926 3.960 0.013 0.000 0.294 645 G HA3 -0.041 3.897 3.960 -0.036 0.000 0.294 645 G C -2.662 172.158 174.900 -0.134 0.000 1.300 645 G CA 0.099 45.193 45.100 -0.011 0.000 0.843 645 G HN -0.646 7.721 8.290 0.129 0.000 0.527 646 S N -0.764 114.829 115.700 -0.180 0.000 2.912 646 S HA 0.138 4.014 4.470 -0.991 0.000 0.184 646 S C -0.468 174.153 174.600 0.035 0.000 1.390 646 S CA -0.838 57.149 58.200 -0.355 0.000 1.088 646 S CB -0.249 62.765 63.200 -0.310 0.000 1.284 646 S HN 0.196 8.446 8.310 -0.100 0.000 0.502 647 G N 0.295 109.249 108.800 0.256 0.000 3.845 647 G HA2 -0.154 3.878 3.960 0.120 0.000 0.198 647 G HA3 -0.154 3.948 3.960 0.236 0.000 0.198 647 G C -1.140 173.863 174.900 0.171 0.000 0.890 647 G CA -0.025 45.203 45.100 0.214 0.000 0.885 647 G HN -0.464 7.999 8.290 0.351 0.038 0.407 648 S N 1.038 116.840 115.700 0.170 0.000 2.558 648 S HA -0.119 4.402 4.470 0.084 0.000 0.287 648 S C 0.652 175.312 174.600 0.099 0.000 1.321 648 S CA -0.223 58.051 58.200 0.122 0.000 1.048 648 S CB 1.021 64.299 63.200 0.130 0.000 0.844 648 S HN -0.398 8.011 8.310 0.166 0.000 0.512 649 E N 6.061 126.292 120.200 0.052 0.000 2.130 649 E HA -0.420 3.919 4.350 -0.018 0.000 0.196 649 E C 1.621 178.224 176.600 0.004 0.000 0.998 649 E CA 3.810 60.216 56.400 0.011 0.000 0.806 649 E CB -0.179 29.529 29.700 0.014 0.000 0.738 649 E HN 0.615 9.005 8.360 0.050 0.000 0.459 650 A N -1.058 121.802 122.820 0.068 0.000 1.837 650 A HA -0.276 4.096 4.320 0.087 0.000 0.216 650 A C 1.632 179.220 177.584 0.007 0.000 1.210 650 A CA 2.904 55.005 52.037 0.107 0.000 0.632 650 A CB -1.458 17.670 19.000 0.214 0.000 0.843 650 A HN 0.001 8.197 8.150 0.092 0.009 0.448 651 Y N -0.383 119.851 120.300 -0.110 0.000 2.241 651 Y HA -0.436 3.496 4.550 -1.029 0.000 0.286 651 Y C 1.738 177.408 175.900 -0.384 0.000 1.166 651 Y CA 2.183 60.018 58.100 -0.442 0.000 1.203 651 Y CB -0.646 37.687 38.460 -0.212 0.000 0.977 651 Y HN -0.252 8.191 8.280 0.272 0.000 0.529 652 Q N -1.263 118.241 119.800 -0.494 0.000 2.030 652 Q HA -0.479 3.356 4.340 -0.841 0.000 0.204 652 Q C 2.564 178.328 176.000 -0.393 0.000 0.986 652 Q CA 3.785 59.274 55.803 -0.524 0.000 0.843 652 Q CB -0.199 28.398 28.738 -0.235 0.000 0.904 652 Q HN 0.226 8.299 8.270 -0.170 0.095 0.420 653 G N -2.409 106.248 108.800 -0.239 0.000 2.462 653 G HA2 -0.254 3.652 3.960 -0.091 0.000 0.220 653 G HA3 -0.254 3.632 3.960 -0.125 0.000 0.220 653 G C 1.289 176.082 174.900 -0.179 0.000 1.121 653 G CA 2.263 47.271 45.100 -0.153 0.000 0.758 653 G HN 0.476 8.557 8.290 -0.177 0.103 0.559 654 V N 3.024 122.746 119.914 -0.321 0.000 2.346 654 V HA -0.337 3.706 4.120 -0.128 0.000 0.244 654 V C 1.579 177.507 176.094 -0.277 0.000 1.037 654 V CA 2.935 65.040 62.300 -0.324 0.000 1.029 654 V CB -0.164 31.229 31.823 -0.717 0.000 0.663 654 V HN -0.945 6.820 8.190 -0.439 0.161 0.454 655 Q N -0.294 119.215 119.800 -0.485 0.000 2.173 655 Q HA -0.489 3.702 4.340 -0.249 0.000 0.208 655 Q C 2.686 178.628 176.000 -0.098 0.000 0.989 655 Q CA 4.282 59.880 55.803 -0.342 0.000 0.872 655 Q CB -0.391 28.003 28.738 -0.573 0.000 0.909 655 Q HN 0.251 7.999 8.270 -0.755 0.069 0.420 656 Q N -1.532 118.190 119.800 -0.131 0.000 2.123 656 Q HA -0.238 4.078 4.340 -0.040 0.000 0.199 656 Q C 2.470 178.462 176.000 -0.012 0.000 0.966 656 Q CA 3.510 59.278 55.803 -0.059 0.000 0.845 656 Q CB -0.383 28.310 28.738 -0.075 0.000 0.907 656 Q HN -0.279 7.864 8.270 -0.204 0.004 0.439 657 K N 1.078 121.475 120.400 -0.004 0.000 2.097 657 K HA -0.318 4.007 4.320 0.008 0.000 0.205 657 K C 1.868 178.515 176.600 0.078 0.000 1.050 657 K CA 3.101 59.407 56.287 0.032 0.000 0.938 657 K CB -0.467 32.060 32.500 0.045 0.000 0.718 657 K HN -0.706 7.410 8.250 -0.043 0.108 0.442 658 W N 1.343 122.604 121.300 -0.065 0.000 2.380 658 W HA -0.277 4.379 4.660 -0.006 0.000 0.317 658 W C 1.367 177.870 176.519 -0.027 0.000 1.196 658 W CA 3.516 60.841 57.345 -0.034 0.000 1.307 658 W CB 0.083 29.516 29.460 -0.045 0.000 1.157 658 W HN 0.546 8.657 8.180 0.212 0.195 0.483 659 D N -0.874 119.586 120.400 0.100 0.000 2.178 659 D HA -0.352 4.232 4.640 -0.094 0.000 0.201 659 D C 2.007 178.259 176.300 -0.079 0.000 0.980 659 D CA 4.028 58.022 54.000 -0.011 0.000 0.842 659 D CB 0.069 40.910 40.800 0.068 0.000 0.948 659 D HN -0.152 8.363 8.370 0.241 0.000 0.472 660 A N -0.171 122.618 122.820 -0.052 0.000 1.873 660 A HA -0.300 3.993 4.320 -0.045 0.000 0.211 660 A C 1.905 179.435 177.584 -0.091 0.000 1.218 660 A CA 3.545 55.549 52.037 -0.056 0.000 0.659 660 A CB -0.977 18.003 19.000 -0.033 0.000 0.853 660 A HN 0.470 8.389 8.150 -0.015 0.223 0.466 661 T N -1.581 112.913 114.554 -0.099 0.000 2.802 661 T HA -0.474 3.824 4.350 -0.088 0.000 0.269 661 T C 1.719 176.313 174.700 -0.178 0.000 1.062 661 T CA 3.087 65.117 62.100 -0.118 0.000 1.133 661 T CB -0.800 68.006 68.868 -0.103 0.000 0.852 661 T HN -0.516 7.679 8.240 -0.076 0.000 0.485 662 A N 2.099 124.761 122.820 -0.264 0.000 1.830 662 A HA -0.322 3.765 4.320 -0.388 0.000 0.214 662 A C 1.962 179.436 177.584 -0.183 0.000 1.218 662 A CA 3.121 54.959 52.037 -0.331 0.000 0.628 662 A CB -1.248 17.466 19.000 -0.477 0.000 0.860 662 A HN -0.177 7.701 8.150 -0.270 0.110 0.454 663 T N -0.157 114.320 114.554 -0.130 0.000 2.792 663 T HA -0.413 3.893 4.350 -0.074 0.000 0.268 663 T C 2.162 176.814 174.700 -0.081 0.000 1.059 663 T CA 3.437 65.488 62.100 -0.081 0.000 1.136 663 T CB -0.354 68.484 68.868 -0.051 0.000 0.846 663 T HN -0.297 7.866 8.240 -0.127 0.000 0.489 664 E N 2.358 122.506 120.200 -0.087 0.000 2.031 664 E HA -0.226 4.088 4.350 -0.060 0.000 0.193 664 E C 1.969 178.523 176.600 -0.076 0.000 0.994 664 E CA 3.079 59.435 56.400 -0.073 0.000 0.800 664 E CB -0.410 29.249 29.700 -0.069 0.000 0.752 664 E HN -0.363 7.819 8.360 -0.101 0.117 0.447 665 L N -1.458 119.709 121.223 -0.094 0.000 2.240 665 L HA -0.121 4.177 4.340 -0.072 0.000 0.211 665 L C 2.044 178.863 176.870 -0.085 0.000 1.106 665 L CA 1.907 56.694 54.840 -0.087 0.000 0.793 665 L CB -0.717 41.282 42.059 -0.099 0.000 0.927 665 L HN 0.377 8.355 8.230 -0.116 0.183 0.446 666 N N 1.316 119.959 118.700 -0.095 0.000 2.109 666 N HA -0.296 4.390 4.740 -0.089 0.000 0.188 666 N C 1.967 177.414 175.510 -0.104 0.000 1.034 666 N CA 3.387 56.379 53.050 -0.098 0.000 0.846 666 N CB 0.012 38.443 38.487 -0.094 0.000 1.010 666 N HN 0.562 8.653 8.380 -0.104 0.226 0.425 667 N N 0.465 119.111 118.700 -0.089 0.000 2.043 667 N HA -0.331 4.355 4.740 -0.091 0.000 0.193 667 N C 1.796 177.266 175.510 -0.068 0.000 1.037 667 N CA 3.396 56.399 53.050 -0.078 0.000 0.851 667 N CB -0.327 38.125 38.487 -0.059 0.000 1.027 667 N HN 0.492 8.691 8.380 -0.082 0.131 0.422 668 A N 0.286 123.069 122.820 -0.061 0.000 1.903 668 A HA -0.288 4.004 4.320 -0.047 0.000 0.219 668 A C 2.387 179.936 177.584 -0.058 0.000 1.191 668 A CA 3.009 55.014 52.037 -0.054 0.000 0.638 668 A CB -0.719 18.251 19.000 -0.050 0.000 0.823 668 A HN -0.244 7.868 8.150 -0.062 0.000 0.451 669 L N -2.157 119.027 121.223 -0.065 0.000 2.083 669 L HA -0.476 3.830 4.340 -0.057 0.000 0.209 669 L C 2.394 179.220 176.870 -0.073 0.000 1.083 669 L CA 3.065 57.866 54.840 -0.064 0.000 0.752 669 L CB -0.235 41.786 42.059 -0.062 0.000 0.899 669 L HN -0.256 7.759 8.230 -0.069 0.173 0.433 670 Q N -0.461 119.289 119.800 -0.083 0.000 2.020 670 Q HA -0.376 4.013 4.340 -0.088 -0.103 0.202 670 Q C 2.882 178.841 176.000 -0.069 0.000 0.982 670 Q CA 3.543 59.295 55.803 -0.084 0.000 0.838 670 Q CB -0.187 28.493 28.738 -0.096 0.000 0.899 670 Q HN 0.102 8.205 8.270 -0.089 0.114 0.423 671 N N -0.482 118.183 118.700 -0.058 0.000 2.396 671 N HA -0.233 4.484 4.740 -0.039 0.000 0.180 671 N C 1.946 177.415 175.510 -0.067 0.000 1.028 671 N CA 2.933 55.954 53.050 -0.049 0.000 0.893 671 N CB 0.044 38.511 38.487 -0.034 0.000 0.967 671 N HN 0.181 8.527 8.380 -0.057 0.000 0.440 672 L N -0.696 120.486 121.223 -0.068 0.000 2.072 672 L HA -0.073 4.227 4.340 -0.066 0.000 0.205 672 L C 1.453 178.267 176.870 -0.093 0.000 1.079 672 L CA 2.985 57.783 54.840 -0.070 0.000 0.752 672 L CB -0.618 41.407 42.059 -0.056 0.000 0.906 672 L HN 0.386 8.341 8.230 -0.064 0.237 0.436 673 A N -2.369 120.393 122.820 -0.098 0.000 2.123 673 A HA -0.145 4.110 4.320 -0.109 0.000 0.214 673 A C 1.937 179.405 177.584 -0.193 0.000 1.152 673 A CA 2.232 54.200 52.037 -0.116 0.000 0.728 673 A CB -0.304 18.646 19.000 -0.083 0.000 0.814 673 A HN 0.681 8.586 8.150 -0.086 0.194 0.464 674 R N -3.621 116.761 120.500 -0.197 0.000 2.148 674 R HA -0.142 3.998 4.340 -0.334 0.000 0.227 674 R C 1.218 177.160 176.300 -0.597 0.000 1.103 674 R CA 2.676 58.588 56.100 -0.313 0.000 0.983 674 R CB 0.009 30.243 30.300 -0.110 0.000 0.874 674 R HN -0.102 7.921 8.270 -0.136 0.165 0.451 675 T N -3.198 111.151 114.554 -0.342 0.000 3.023 675 T HA 0.102 4.362 4.350 -0.418 -0.160 0.253 675 T C -0.202 174.356 174.700 -0.237 0.000 1.038 675 T CA 1.069 62.993 62.100 -0.294 0.000 0.962 675 T CB 0.894 69.685 68.868 -0.128 0.000 1.018 675 T HN -0.606 7.486 8.240 -0.219 0.017 0.521 676 I N -0.473 119.968 120.570 -0.215 0.000 2.685 676 I HA -0.068 4.039 4.170 -0.105 0.000 0.251 676 I C 1.704 177.734 176.117 -0.145 0.000 1.102 676 I CA 2.119 63.337 61.300 -0.137 0.000 1.442 676 I CB 1.070 39.015 38.000 -0.092 0.000 1.194 676 I HN -0.640 7.263 8.210 -0.226 0.172 0.448 677 S N 2.069 117.659 115.700 -0.183 0.000 2.423 677 S HA -0.406 4.017 4.470 -0.078 0.000 0.238 677 S C 1.944 176.466 174.600 -0.130 0.000 1.028 677 S CA 3.962 62.078 58.200 -0.141 0.000 1.000 677 S CB -0.729 62.383 63.200 -0.148 0.000 0.797 677 S HN 0.465 8.511 8.310 -0.205 0.141 0.487 678 E N 1.932 121.984 120.200 -0.248 0.000 2.268 678 E HA -0.171 4.183 4.350 0.007 0.000 0.195 678 E C 2.101 178.697 176.600 -0.006 0.000 0.995 678 E CA 1.775 58.109 56.400 -0.109 0.000 0.836 678 E CB -1.086 28.512 29.700 -0.169 0.000 0.763 678 E HN -0.001 8.093 8.360 -0.400 0.026 0.491 679 A N 0.139 122.942 122.820 -0.028 0.000 1.958 679 A HA -0.366 3.968 4.320 0.024 0.000 0.221 679 A C 1.679 179.298 177.584 0.059 0.000 1.178 679 A CA 2.582 54.631 52.037 0.021 0.000 0.642 679 A CB -0.776 18.237 19.000 0.021 0.000 0.816 679 A HN 0.880 8.790 8.150 -0.072 0.196 0.453 680 G N -2.084 106.746 108.800 0.049 0.000 2.863 680 G HA2 -0.365 3.631 3.960 0.059 0.000 0.217 680 G HA3 -0.365 3.641 3.960 0.076 0.000 0.217 680 G C 0.783 175.732 174.900 0.082 0.000 1.315 680 G CA 2.009 47.150 45.100 0.068 0.000 0.796 680 G HN -0.392 7.907 8.290 0.024 0.005 0.669 681 Q N -1.018 118.829 119.800 0.079 0.000 2.534 681 Q HA -0.014 4.372 4.340 0.076 0.000 0.252 681 Q C 1.677 177.726 176.000 0.081 0.000 0.850 681 Q CA 1.689 57.538 55.803 0.076 0.000 0.974 681 Q CB 0.767 29.546 28.738 0.067 0.000 1.205 681 Q HN 0.058 8.377 8.270 0.081 0.000 0.593 682 A N 1.714 124.598 122.820 0.107 0.000 1.863 682 A HA -0.392 4.000 4.320 0.120 0.000 0.218 682 A C 1.124 178.769 177.584 0.102 0.000 1.233 682 A CA 2.864 54.985 52.037 0.140 0.000 0.655 682 A CB -1.005 18.162 19.000 0.278 0.000 0.839 682 A HN 0.017 8.238 8.150 0.118 0.000 0.454 683 M N -2.551 117.099 119.600 0.084 0.000 2.252 683 M HA -0.373 4.138 4.480 0.051 0.000 0.255 683 M C 1.150 177.473 176.300 0.038 0.000 1.085 683 M CA 2.954 58.283 55.300 0.049 0.000 1.059 683 M CB 0.150 32.766 32.600 0.027 0.000 1.375 683 M HN 0.108 8.286 8.290 0.079 0.160 0.409 684 A N -2.595 120.255 122.820 0.050 0.000 1.924 684 A HA 0.094 4.431 4.320 0.029 0.000 0.211 684 A C 1.202 178.807 177.584 0.035 0.000 1.198 684 A CA 1.529 53.591 52.037 0.041 0.000 0.657 684 A CB 0.210 19.242 19.000 0.055 0.000 0.852 684 A HN 0.157 8.153 8.150 0.063 0.192 0.454 685 S N -0.333 115.393 115.700 0.044 0.000 2.341 685 S HA -0.060 4.426 4.470 0.027 0.000 0.204 685 S C 0.375 174.993 174.600 0.030 0.000 1.038 685 S CA 2.794 61.016 58.200 0.035 0.000 1.013 685 S CB 0.605 63.829 63.200 0.040 0.000 0.994 685 S HN 0.563 8.686 8.310 0.056 0.221 0.430 686 T N -1.291 113.288 114.554 0.041 0.000 2.942 686 T HA 0.168 4.536 4.350 0.030 0.000 0.327 686 T C -2.327 172.408 174.700 0.060 0.000 1.360 686 T CA -0.456 61.664 62.100 0.034 0.000 1.055 686 T CB 2.585 71.460 68.868 0.012 0.000 1.261 686 T HN -0.872 7.401 8.240 0.056 0.000 0.485 687 E N 3.678 123.915 120.200 0.061 0.000 2.292 687 E HA -0.239 4.221 4.350 0.184 0.000 0.265 687 E C 0.179 176.813 176.600 0.057 0.000 1.093 687 E CA 1.172 57.637 56.400 0.108 0.000 0.922 687 E CB -0.032 29.718 29.700 0.083 0.000 1.001 687 E HN 0.345 8.729 8.360 0.041 0.000 0.444 688 G N 6.819 115.645 108.800 0.043 0.000 2.140 688 G HA2 -0.389 3.446 3.960 -0.209 0.000 0.211 688 G HA3 -0.389 3.055 3.960 -0.860 0.000 0.211 688 G C -1.112 173.597 174.900 -0.319 0.000 1.013 688 G CA -0.086 44.818 45.100 -0.327 0.000 0.705 688 G HN 0.500 8.964 8.290 0.290 0.000 0.508 689 N N -0.871 117.725 118.700 -0.174 0.000 2.176 689 N HA -0.076 4.602 4.740 -0.103 0.000 0.187 689 N C 0.057 175.484 175.510 -0.139 0.000 1.043 689 N CA 1.615 54.603 53.050 -0.104 0.000 0.851 689 N CB 1.113 39.597 38.487 -0.006 0.000 1.018 689 N HN -0.207 8.149 8.380 -0.041 0.000 0.436 690 V N -2.024 117.848 119.914 -0.071 0.000 2.649 690 V HA 0.105 4.212 4.120 -0.023 0.000 0.292 690 V C -0.532 175.469 176.094 -0.154 0.000 1.055 690 V CA -0.361 61.934 62.300 -0.007 0.000 1.023 690 V CB 0.721 32.638 31.823 0.157 0.000 0.992 690 V HN -0.058 8.164 8.190 0.053 0.000 0.480 691 T N 4.978 119.494 114.554 -0.064 0.000 3.058 691 T HA 0.062 4.302 4.350 -0.183 0.000 0.247 691 T C 0.967 175.721 174.700 0.090 0.000 0.987 691 T CA 1.109 63.170 62.100 -0.065 0.000 1.062 691 T CB 1.262 70.068 68.868 -0.104 0.000 1.048 691 T HN 0.249 8.479 8.240 -0.017 0.000 0.468 692 G N 1.620 110.463 108.800 0.071 0.000 2.442 692 G HA2 -0.173 3.822 3.960 0.059 0.000 0.219 692 G HA3 -0.173 3.824 3.960 0.061 0.000 0.219 692 G C 0.942 175.907 174.900 0.108 0.000 1.141 692 G CA 1.704 46.849 45.100 0.075 0.000 0.763 692 G HN 0.112 8.428 8.290 0.043 0.000 0.554 693 M N -0.608 119.085 119.600 0.155 0.000 2.236 693 M HA 0.216 4.750 4.480 0.090 0.000 0.266 693 M C -0.587 175.808 176.300 0.160 0.000 1.070 693 M CA 0.977 56.363 55.300 0.144 0.000 1.137 693 M CB 0.852 33.541 32.600 0.148 0.000 1.378 693 M HN -0.421 7.966 8.290 0.176 0.008 0.426 694 F N -0.374 119.578 119.950 0.004 0.000 2.563 694 F HA -0.116 4.410 4.527 -0.002 0.000 0.323 694 F C -0.240 175.557 175.800 -0.006 0.000 1.297 694 F CA 0.882 58.882 58.000 -0.002 0.000 1.026 694 F CB -2.212 36.787 39.000 -0.003 0.000 1.410 694 F HN -0.393 8.173 8.300 0.579 0.082 0.656 695 A N 0.000 122.846 122.820 0.044 0.000 2.254 695 A HA 0.000 4.346 4.320 0.044 0.000 0.244 695 A CA 0.000 52.050 52.037 0.022 0.000 0.836 695 A CB 0.000 19.018 19.000 0.030 0.000 0.831 695 A HN 0.000 8.125 8.150 -0.029 0.007 0.486