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 1zub_1_A DATA FIRST_RESID 597 DATA SEQUENCE HPVTWQPSKE GDRLIGRVIL NKRTTMPKES GALLGLKVVG GKMTDLGRLG DATA SEQUENCE AFITKVKKGS LADVVGHLRA GDEVLEWNGK PLPGATNEEV YNIILESKSE DATA SEQUENCE PQVEIIVSR 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 597 H HA 0.000 4.534 4.556 -0.037 0.000 0.296 597 H C 0.000 175.299 175.328 -0.048 0.000 0.993 597 H CA 0.000 56.023 56.048 -0.041 0.000 1.023 597 H CB 0.000 29.735 29.762 -0.044 0.000 1.292 598 P HA 0.215 4.622 4.420 -0.021 0.000 0.274 598 P C -1.172 176.125 177.300 -0.006 0.000 1.260 598 P CA -0.617 62.476 63.100 -0.012 0.000 0.793 598 P CB 1.112 32.793 31.700 -0.032 0.000 1.048 599 V N -0.290 119.616 119.914 -0.013 0.000 2.716 599 V HA 0.074 4.130 4.120 -0.106 0.000 0.304 599 V C 0.180 176.236 176.094 -0.063 0.000 1.053 599 V CA -0.591 61.661 62.300 -0.080 0.000 0.984 599 V CB 1.652 33.398 31.823 -0.129 0.000 1.021 599 V HN 0.099 8.293 8.190 0.006 0.000 0.467 600 T N 2.454 116.896 114.554 -0.186 0.000 2.924 600 T HA 0.363 4.777 4.350 0.107 0.000 0.291 600 T C -1.867 172.667 174.700 -0.277 0.000 1.045 600 T CA -1.545 60.507 62.100 -0.081 0.000 1.015 600 T CB 2.297 71.149 68.868 -0.027 0.000 1.103 600 T HN 0.122 8.205 8.240 -0.260 0.000 0.496 601 W N 0.155 121.463 121.300 0.013 0.000 2.554 601 W HA 0.138 4.804 4.660 0.010 0.000 0.324 601 W C -1.449 175.076 176.519 0.010 0.000 1.018 601 W CA -0.780 56.572 57.345 0.013 0.000 1.243 601 W CB 1.638 31.109 29.460 0.018 0.000 1.345 601 W HN 0.168 8.550 8.180 0.336 0.000 0.441 602 Q N 2.757 122.659 119.800 0.171 0.000 2.297 602 Q HA 0.617 5.025 4.340 0.112 0.000 0.268 602 Q C -1.921 174.146 176.000 0.112 0.000 1.045 602 Q CA -3.442 52.427 55.803 0.110 0.000 0.861 602 Q CB 0.469 29.237 28.738 0.050 0.000 1.344 602 Q HN 0.093 8.433 8.270 0.117 0.000 0.452 603 P HA -0.030 4.564 4.420 0.075 -0.129 0.262 603 P C -0.558 176.779 177.300 0.061 0.000 1.182 603 P CA 0.226 63.367 63.100 0.068 0.000 0.761 603 P CB 0.167 31.895 31.700 0.047 0.000 0.795 604 S N 3.734 119.472 115.700 0.065 0.000 2.641 604 S HA -0.178 4.326 4.470 0.057 0.000 0.251 604 S C 1.033 175.655 174.600 0.038 0.000 1.332 604 S CA -0.301 57.932 58.200 0.055 0.000 0.968 604 S CB 1.235 64.470 63.200 0.059 0.000 0.987 604 S HN 0.566 8.811 8.310 0.069 0.106 0.587 605 K N 1.124 121.543 120.400 0.032 0.000 2.432 605 K HA -0.119 4.214 4.320 0.022 0.000 0.196 605 K C 0.283 176.897 176.600 0.023 0.000 1.038 605 K CA 1.985 58.287 56.287 0.024 0.000 0.986 605 K CB -0.209 32.303 32.500 0.020 0.000 0.782 605 K HN 0.405 8.675 8.250 0.034 0.000 0.485 606 E N -2.190 118.026 120.200 0.026 0.000 2.476 606 E HA 0.007 4.370 4.350 0.020 0.000 0.199 606 E C -0.119 176.495 176.600 0.023 0.000 1.021 606 E CA -0.334 56.081 56.400 0.023 0.000 0.907 606 E CB 0.168 29.883 29.700 0.025 0.000 0.974 606 E HN -0.349 7.975 8.360 0.031 0.055 0.489 607 G N 0.188 109.004 108.800 0.026 0.000 2.168 607 G HA2 -0.328 3.649 3.960 0.028 0.000 0.263 607 G HA3 -0.328 3.645 3.960 0.021 0.000 0.263 607 G C -0.177 174.738 174.900 0.024 0.000 0.977 607 G CA 0.863 45.978 45.100 0.025 0.000 0.659 607 G HN -0.389 7.761 8.290 0.030 0.158 0.533 608 D N -2.137 118.279 120.400 0.026 0.000 2.503 608 D HA 0.113 4.764 4.640 0.019 0.000 0.218 608 D C 0.455 176.771 176.300 0.026 0.000 1.183 608 D CA 0.137 54.150 54.000 0.022 0.000 0.827 608 D CB 1.283 42.094 40.800 0.019 0.000 1.034 608 D HN 0.005 8.318 8.370 0.028 0.074 0.510 609 R N -0.897 119.625 120.500 0.037 0.000 2.817 609 R HA 0.326 4.687 4.340 0.036 0.000 0.268 609 R C -2.234 174.109 176.300 0.071 0.000 1.027 609 R CA -0.881 55.247 56.100 0.048 0.000 0.928 609 R CB 3.700 34.034 30.300 0.056 0.000 1.228 609 R HN -0.548 7.690 8.270 0.039 0.055 0.469 610 L N 1.380 122.663 121.223 0.099 0.000 2.342 610 L HA 0.390 4.952 4.340 0.157 -0.128 0.276 610 L C -1.800 175.262 176.870 0.320 0.000 0.997 610 L CA -0.423 54.523 54.840 0.177 0.000 0.838 610 L CB 1.904 44.043 42.059 0.134 0.000 1.224 610 L HN 0.272 8.551 8.230 0.083 0.000 0.416 611 I N 3.924 124.651 120.570 0.262 0.000 2.330 611 I HA 0.444 4.936 4.170 0.295 -0.145 0.286 611 I C -0.195 175.970 176.117 0.080 0.000 1.025 611 I CA -2.975 58.450 61.300 0.208 0.000 1.197 611 I CB -0.357 37.695 38.000 0.086 0.000 1.358 611 I HN 0.479 8.801 8.210 0.188 0.000 0.467 612 G N 5.653 114.352 108.800 -0.169 0.000 2.462 612 G HA2 0.592 4.350 3.960 -0.439 0.000 0.319 612 G HA3 0.592 3.396 3.960 -1.967 -0.024 0.319 612 G C -2.245 172.263 174.900 -0.654 0.000 1.171 612 G CA -1.402 43.214 45.100 -0.807 0.000 0.920 612 G HN 0.018 8.294 8.290 -0.023 0.000 0.499 613 R N -0.966 119.214 120.500 -0.533 0.000 2.295 613 R HA 0.310 4.464 4.340 -0.309 0.000 0.324 613 R C -1.213 174.875 176.300 -0.352 0.000 0.968 613 R CA -1.204 54.686 56.100 -0.350 0.000 0.837 613 R CB 1.581 31.747 30.300 -0.223 0.000 1.133 613 R HN -0.253 7.695 8.270 -0.536 0.000 0.450 614 V N 5.002 124.736 119.914 -0.299 0.000 2.384 614 V HA 0.255 4.242 4.120 -0.222 0.000 0.287 614 V C -2.134 173.836 176.094 -0.207 0.000 1.020 614 V CA -1.192 60.965 62.300 -0.237 0.000 0.850 614 V CB 2.467 34.166 31.823 -0.207 0.000 0.987 614 V HN 0.906 8.824 8.190 -0.281 0.102 0.436 615 I N 6.727 127.197 120.570 -0.166 0.000 2.339 615 I HA 0.569 4.809 4.170 -0.192 -0.186 0.290 615 I C -0.879 175.153 176.117 -0.141 0.000 0.994 615 I CA -2.880 58.323 61.300 -0.161 0.000 1.191 615 I CB -0.534 37.384 38.000 -0.138 0.000 1.343 615 I HN 0.337 8.461 8.210 -0.142 0.000 0.458 616 L N 7.640 128.762 121.223 -0.169 0.000 2.354 616 L HA 0.249 4.532 4.340 -0.096 0.000 0.269 616 L C -2.266 174.536 176.870 -0.115 0.000 1.005 616 L CA -1.373 53.386 54.840 -0.134 0.000 0.819 616 L CB 4.021 45.983 42.059 -0.161 0.000 1.311 616 L HN 0.680 8.671 8.230 -0.214 0.110 0.423 617 N N 0.255 118.910 118.700 -0.074 0.000 2.354 617 N HA 0.188 4.969 4.740 -0.064 -0.080 0.287 617 N C -0.670 174.820 175.510 -0.033 0.000 1.016 617 N CA -0.473 52.544 53.050 -0.056 0.000 0.871 617 N CB 2.510 40.968 38.487 -0.047 0.000 1.299 617 N HN 0.278 8.621 8.380 -0.060 0.000 0.482 618 K N 5.697 126.083 120.400 -0.023 0.000 3.006 618 K HA 0.094 4.617 4.320 -0.001 -0.204 0.265 618 K C 0.140 176.738 176.600 -0.004 0.000 1.279 618 K CA -0.062 56.222 56.287 -0.005 0.000 1.229 618 K CB -2.073 30.432 32.500 0.009 0.000 1.555 618 K HN 0.603 8.835 8.250 -0.028 0.000 0.300 619 R N -0.736 119.760 120.500 -0.007 0.000 2.200 619 R HA -0.081 4.256 4.340 -0.005 0.000 0.208 619 R C -0.041 176.259 176.300 -0.000 0.000 1.033 619 R CA 0.709 56.806 56.100 -0.005 0.000 1.000 619 R CB 0.377 30.673 30.300 -0.008 0.000 0.906 619 R HN -0.178 7.999 8.270 -0.011 0.086 0.462 620 T N -3.265 111.290 114.554 0.003 0.000 3.501 620 T HA -0.269 4.159 4.350 0.008 -0.073 0.411 620 T C -0.666 174.037 174.700 0.005 0.000 0.766 620 T CA 0.759 62.862 62.100 0.006 0.000 2.129 620 T CB -0.982 67.890 68.868 0.007 0.000 1.711 620 T HN -0.314 7.894 8.240 0.002 0.033 0.712 621 T N 1.038 115.595 114.554 0.005 0.000 4.278 621 T HA 0.156 4.650 4.350 0.006 -0.141 0.319 621 T C -1.013 173.690 174.700 0.006 0.000 0.904 621 T CA -0.985 61.118 62.100 0.005 0.000 0.952 621 T CB -0.032 68.838 68.868 0.003 0.000 1.093 621 T HN -0.035 8.209 8.240 0.005 0.000 0.464 622 M N 0.154 119.759 119.600 0.009 0.000 2.240 622 M HA 0.220 4.706 4.480 0.010 0.000 0.317 622 M C -1.182 175.125 176.300 0.011 0.000 1.087 622 M CA 0.265 55.572 55.300 0.011 0.000 1.176 622 M CB -1.161 31.448 32.600 0.015 0.000 1.439 622 M HN -0.585 7.710 8.290 0.009 0.000 0.452 623 P HA -0.185 4.240 4.420 0.009 0.000 0.220 623 P C 0.276 177.583 177.300 0.011 0.000 1.144 623 P CA 1.742 64.848 63.100 0.011 0.000 0.800 623 P CB 0.029 31.736 31.700 0.012 0.000 0.772 624 K N -2.630 117.778 120.400 0.013 0.000 1.984 624 K HA -0.218 4.110 4.320 0.013 0.000 0.209 624 K C 0.590 177.197 176.600 0.011 0.000 1.046 624 K CA 2.155 58.450 56.287 0.013 0.000 0.934 624 K CB 0.211 32.720 32.500 0.016 0.000 0.717 624 K HN 0.434 8.646 8.250 0.015 0.047 0.438 625 E N -6.987 113.219 120.200 0.011 0.000 3.016 625 E HA 0.011 4.366 4.350 0.008 0.000 0.275 625 E C -0.072 176.533 176.600 0.009 0.000 1.124 625 E CA 0.532 56.938 56.400 0.009 0.000 1.928 625 E CB -0.288 29.418 29.700 0.009 0.000 2.292 625 E HN -0.639 7.728 8.360 0.012 0.000 1.055 626 S N -1.450 114.256 115.700 0.009 0.000 2.727 626 S HA 0.271 4.745 4.470 0.008 0.000 0.249 626 S C -0.240 174.366 174.600 0.011 0.000 1.079 626 S CA 0.041 58.246 58.200 0.009 0.000 0.912 626 S CB 2.019 65.224 63.200 0.007 0.000 0.861 626 S HN 0.042 8.358 8.310 0.010 0.000 0.484 627 G N 0.597 109.405 108.800 0.012 0.000 2.523 627 G HA2 -0.309 3.661 3.960 0.017 0.000 0.271 627 G HA3 -0.309 3.661 3.960 0.016 0.000 0.271 627 G C -1.104 173.805 174.900 0.015 0.000 1.146 627 G CA 1.165 46.274 45.100 0.015 0.000 0.961 627 G HN -0.607 7.691 8.290 0.012 0.000 0.549 628 A N 0.257 123.087 122.820 0.017 0.000 1.547 628 A HA 0.210 4.538 4.320 0.013 0.000 0.206 628 A C -0.836 176.760 177.584 0.020 0.000 1.773 628 A CA 0.811 52.858 52.037 0.016 0.000 1.530 628 A CB 0.374 19.384 19.000 0.016 0.000 1.435 628 A HN 0.087 8.248 8.150 0.019 0.000 0.420 629 L N -3.414 117.826 121.223 0.029 0.000 3.405 629 L HA 0.220 4.580 4.340 0.034 0.000 0.176 629 L C 0.506 177.396 176.870 0.035 0.000 1.340 629 L CA 0.760 55.623 54.840 0.039 0.000 0.975 629 L CB 0.040 42.136 42.059 0.062 0.000 1.509 629 L HN -0.235 8.014 8.230 0.031 0.000 0.646 630 L N -8.237 113.011 121.223 0.042 0.000 2.713 630 L HA 0.568 4.912 4.340 0.008 0.000 0.223 630 L C 0.626 177.510 176.870 0.023 0.000 1.040 630 L CA 0.750 55.601 54.840 0.019 0.000 0.894 630 L CB 1.665 43.722 42.059 -0.005 0.000 1.361 630 L HN -0.019 8.247 8.230 0.060 0.000 0.490 631 G N -5.137 103.688 108.800 0.042 0.000 3.784 631 G HA2 -0.102 3.882 3.960 0.040 0.000 0.220 631 G HA3 -0.102 3.955 3.960 0.036 -0.075 0.220 631 G C -2.472 172.464 174.900 0.059 0.000 0.895 631 G CA 0.311 45.437 45.100 0.043 0.000 0.939 631 G HN -0.203 8.122 8.290 0.058 0.000 0.708 632 L N -6.031 115.241 121.223 0.081 0.000 2.612 632 L HA 0.778 5.282 4.340 0.081 -0.116 0.256 632 L C -2.842 174.105 176.870 0.128 0.000 0.949 632 L CA -1.454 53.445 54.840 0.099 0.000 0.867 632 L CB 2.491 44.614 42.059 0.107 0.000 1.417 632 L HN -0.740 7.544 8.230 0.089 0.000 0.414 633 K N 1.200 121.664 120.400 0.107 0.000 2.183 633 K HA 0.318 4.693 4.320 0.092 0.000 0.274 633 K C -1.563 175.106 176.600 0.115 0.000 1.009 633 K CA -0.893 55.450 56.287 0.094 0.000 0.888 633 K CB 1.560 34.097 32.500 0.060 0.000 1.078 633 K HN 0.556 8.752 8.250 0.093 0.110 0.459 634 V N 4.718 124.686 119.914 0.091 0.000 2.815 634 V HA 0.479 4.841 4.120 0.138 -0.159 0.314 634 V C -0.681 175.430 176.094 0.029 0.000 1.064 634 V CA -1.861 60.488 62.300 0.081 0.000 0.952 634 V CB 2.959 34.816 31.823 0.058 0.000 1.020 634 V HN 0.202 8.424 8.190 0.053 0.000 0.439 635 V N 3.558 123.522 119.914 0.083 0.000 3.019 635 V HA 0.319 4.495 4.120 0.093 0.000 0.317 635 V C -1.724 174.423 176.094 0.089 0.000 1.094 635 V CA -1.628 60.735 62.300 0.104 0.000 1.000 635 V CB 3.864 35.775 31.823 0.147 0.000 1.060 635 V HN 0.899 9.049 8.190 0.129 0.118 0.443 636 G N -0.052 108.807 108.800 0.099 0.000 2.612 636 G HA2 0.425 4.589 3.960 0.046 0.000 0.298 636 G HA3 0.425 4.410 3.960 0.042 0.000 0.298 636 G C -0.999 173.925 174.900 0.041 0.000 1.336 636 G CA -0.745 44.389 45.100 0.057 0.000 0.953 636 G HN -0.010 8.353 8.290 0.122 0.000 0.482 637 G N 0.652 109.471 108.800 0.032 0.000 2.204 637 G HA2 -0.377 3.590 3.960 0.011 0.000 0.244 637 G HA3 -0.377 3.615 3.960 -0.016 -0.041 0.244 637 G C 0.152 175.089 174.900 0.061 0.000 1.062 637 G CA 0.197 45.308 45.100 0.019 0.000 0.798 637 G HN -0.111 8.196 8.290 0.029 0.000 0.496 638 K N 1.216 121.698 120.400 0.136 0.000 2.184 638 K HA 0.057 4.437 4.320 0.100 0.000 0.259 638 K C -0.488 176.210 176.600 0.163 0.000 1.119 638 K CA -1.505 54.890 56.287 0.180 0.000 0.991 638 K CB -0.610 32.126 32.500 0.393 0.000 1.522 638 K HN -0.699 7.644 8.250 0.155 0.000 0.405 639 M N 7.567 127.216 119.600 0.082 0.000 2.474 639 M HA -0.197 4.485 4.480 0.071 -0.159 0.352 639 M C -0.046 176.294 176.300 0.068 0.000 1.690 639 M CA -0.528 54.810 55.300 0.064 0.000 1.112 639 M CB -0.802 31.817 32.600 0.031 0.000 2.062 639 M HN -0.038 8.285 8.290 0.055 0.000 0.461 640 T N 5.293 119.903 114.554 0.092 0.000 2.814 640 T HA 0.149 4.539 4.350 0.066 0.000 0.284 640 T C 0.440 175.169 174.700 0.049 0.000 0.998 640 T CA -1.225 60.926 62.100 0.085 0.000 0.935 640 T CB 1.264 70.213 68.868 0.135 0.000 1.167 640 T HN 0.182 8.482 8.240 0.100 0.000 0.545 641 D N -1.656 118.769 120.400 0.041 0.000 2.363 641 D HA -0.032 4.620 4.640 0.020 0.000 0.220 641 D C 0.290 176.608 176.300 0.029 0.000 0.994 641 D CA 2.064 56.080 54.000 0.027 0.000 0.890 641 D CB -0.074 40.739 40.800 0.021 0.000 0.906 641 D HN 0.138 8.537 8.370 0.048 0.000 0.530 642 L N -2.186 119.060 121.223 0.039 0.000 2.209 642 L HA 0.069 4.426 4.340 0.028 0.000 0.207 642 L C 1.343 178.230 176.870 0.029 0.000 1.094 642 L CA 0.532 55.392 54.840 0.034 0.000 0.790 642 L CB 0.139 42.223 42.059 0.041 0.000 0.932 642 L HN -0.689 7.506 8.230 0.051 0.066 0.447 643 G N -2.617 106.202 108.800 0.032 0.000 2.148 643 G HA2 -0.300 3.674 3.960 0.023 0.000 0.157 643 G HA3 -0.300 3.672 3.960 0.020 0.000 0.157 643 G C -1.151 173.765 174.900 0.026 0.000 1.012 643 G CA -0.467 44.648 45.100 0.025 0.000 0.677 643 G HN -0.244 8.069 8.290 0.040 0.000 0.506 644 R N -1.028 119.493 120.500 0.036 0.000 2.795 644 R HA 0.406 4.761 4.340 0.025 0.000 0.275 644 R C -1.533 174.796 176.300 0.048 0.000 0.981 644 R CA -1.937 54.184 56.100 0.034 0.000 0.917 644 R CB 3.174 33.492 30.300 0.030 0.000 1.202 644 R HN -0.743 7.554 8.270 0.045 0.000 0.469 645 L N -1.105 120.141 121.223 0.037 0.000 2.379 645 L HA 0.265 4.796 4.340 0.077 -0.145 0.269 645 L C 0.303 177.193 176.870 0.034 0.000 1.084 645 L CA -0.588 54.281 54.840 0.048 0.000 0.802 645 L CB 1.801 43.876 42.059 0.027 0.000 1.175 645 L HN 0.383 8.628 8.230 0.025 0.000 0.448 646 G N -0.924 107.902 108.800 0.042 0.000 2.815 646 G HA2 0.272 4.203 3.960 -0.049 0.000 0.305 646 G HA3 0.272 4.157 3.960 -0.125 0.000 0.305 646 G C -2.860 171.992 174.900 -0.080 0.000 1.277 646 G CA -0.327 44.741 45.100 -0.054 0.000 0.795 646 G HN 0.004 8.354 8.290 0.099 0.000 0.528 647 A N -1.607 121.066 122.820 -0.245 0.000 2.365 647 A HA 1.013 5.521 4.320 -0.015 -0.197 0.318 647 A C -1.950 175.393 177.584 -0.401 0.000 1.091 647 A CA -1.937 50.001 52.037 -0.165 0.000 0.763 647 A CB 3.096 22.057 19.000 -0.065 0.000 1.248 647 A HN 0.045 7.997 8.150 -0.331 0.000 0.442 648 F N -0.275 119.716 119.950 0.067 0.000 2.565 648 F HA 0.740 5.560 4.527 0.090 -0.239 0.313 648 F C -0.385 175.464 175.800 0.082 0.000 1.091 648 F CA -1.646 56.398 58.000 0.075 0.000 0.915 648 F CB 5.045 44.076 39.000 0.053 0.000 1.208 648 F HN -0.227 8.196 8.300 0.205 0.000 0.453 649 I N 4.203 124.936 120.570 0.273 0.000 2.436 649 I HA 0.157 4.605 4.170 0.185 -0.167 0.289 649 I C 1.274 177.489 176.117 0.162 0.000 1.083 649 I CA 0.878 62.295 61.300 0.196 0.000 1.372 649 I CB -0.149 37.952 38.000 0.169 0.000 1.408 649 I HN 0.308 8.691 8.210 0.289 0.000 0.516 650 T N 8.664 123.294 114.554 0.127 0.000 2.942 650 T HA -0.165 4.237 4.350 0.086 0.000 0.265 650 T C -0.268 174.474 174.700 0.070 0.000 1.062 650 T CA 1.925 64.078 62.100 0.089 0.000 1.139 650 T CB 0.379 69.290 68.868 0.072 0.000 0.883 650 T HN 0.985 9.184 8.240 0.126 0.117 0.468 651 K N -1.933 118.512 120.400 0.075 0.000 2.625 651 K HA 0.286 4.639 4.320 0.055 0.000 0.284 651 K C -3.075 173.564 176.600 0.066 0.000 0.984 651 K CA -0.583 55.740 56.287 0.060 0.000 0.865 651 K CB 2.265 34.793 32.500 0.046 0.000 1.468 651 K HN -0.771 7.533 8.250 0.089 0.000 0.407 652 V N -3.283 116.664 119.914 0.054 0.000 2.577 652 V HA 0.407 4.698 4.120 0.062 -0.134 0.303 652 V C -1.210 174.911 176.094 0.044 0.000 1.042 652 V CA -1.937 60.395 62.300 0.055 0.000 0.872 652 V CB 2.672 34.528 31.823 0.055 0.000 0.998 652 V HN 0.231 8.449 8.190 0.046 0.000 0.423 653 K N 6.975 127.401 120.400 0.044 0.000 2.315 653 K HA -0.021 4.318 4.320 0.033 0.000 0.291 653 K C -0.308 176.314 176.600 0.038 0.000 1.074 653 K CA -0.569 55.740 56.287 0.037 0.000 0.936 653 K CB 0.457 32.978 32.500 0.034 0.000 1.049 653 K HN 0.055 8.334 8.250 0.048 0.000 0.471 654 K N 6.339 126.760 120.400 0.035 0.000 2.367 654 K HA -0.398 4.129 4.320 0.045 -0.181 0.275 654 K C 0.524 177.146 176.600 0.036 0.000 1.125 654 K CA 1.409 57.718 56.287 0.037 0.000 1.133 654 K CB -1.296 31.222 32.500 0.031 0.000 0.875 654 K HN 0.512 8.781 8.250 0.031 0.000 0.467 655 G N 3.556 112.382 108.800 0.043 0.000 2.380 655 G HA2 -0.288 3.695 3.960 0.039 0.000 0.197 655 G HA3 -0.288 3.690 3.960 0.030 0.000 0.197 655 G C -0.004 174.916 174.900 0.034 0.000 1.001 655 G CA -0.367 44.755 45.100 0.036 0.000 0.668 655 G HN -0.133 8.353 8.290 0.052 -0.165 0.483 656 S N 2.101 117.822 115.700 0.035 0.000 2.606 656 S HA 0.189 4.674 4.470 0.025 0.000 0.257 656 S C 1.006 175.625 174.600 0.031 0.000 1.327 656 S CA 0.393 58.611 58.200 0.031 0.000 0.984 656 S CB 0.685 63.904 63.200 0.032 0.000 0.941 656 S HN -0.170 7.991 8.310 0.038 0.171 0.576 657 L N 2.049 123.284 121.223 0.021 0.000 1.989 657 L HA -0.393 3.956 4.340 0.015 0.000 0.211 657 L C 1.934 178.817 176.870 0.021 0.000 1.071 657 L CA 4.602 59.450 54.840 0.014 0.000 0.749 657 L CB -0.577 41.481 42.059 -0.002 0.000 0.890 657 L HN 0.140 8.381 8.230 0.018 0.000 0.431 658 A N -3.090 119.742 122.820 0.020 0.000 2.042 658 A HA -0.448 3.874 4.320 0.004 0.000 0.222 658 A C 1.941 179.565 177.584 0.068 0.000 1.167 658 A CA 3.107 55.161 52.037 0.027 0.000 0.649 658 A CB -1.005 18.013 19.000 0.030 0.000 0.809 658 A HN -0.318 7.842 8.150 0.017 0.000 0.457 659 D N -2.785 117.661 120.400 0.076 0.000 2.149 659 D HA -0.103 4.617 4.640 0.133 0.000 0.206 659 D C 2.135 178.531 176.300 0.159 0.000 0.967 659 D CA 2.849 56.920 54.000 0.118 0.000 0.848 659 D CB 0.751 41.605 40.800 0.090 0.000 0.998 659 D HN -0.615 7.639 8.370 0.058 0.151 0.474 660 V N -2.424 117.544 119.914 0.090 0.000 2.323 660 V HA -0.187 3.969 4.120 0.060 0.000 0.244 660 V C 1.536 177.643 176.094 0.021 0.000 1.041 660 V CA 2.865 65.196 62.300 0.052 0.000 1.025 660 V CB -0.656 31.183 31.823 0.026 0.000 0.656 660 V HN -0.119 8.111 8.190 0.067 0.000 0.451 661 V N -1.484 118.446 119.914 0.026 0.000 2.992 661 V HA 0.047 4.165 4.120 -0.003 0.000 0.250 661 V C 1.119 177.228 176.094 0.025 0.000 1.090 661 V CA 0.856 63.163 62.300 0.010 0.000 1.101 661 V CB 0.903 32.725 31.823 -0.001 0.000 0.743 661 V HN 0.299 8.392 8.190 0.031 0.116 0.468 662 G N -1.784 107.049 108.800 0.055 0.000 2.471 662 G HA2 -0.128 3.841 3.960 0.014 0.000 0.211 662 G HA3 -0.128 3.928 3.960 0.050 -0.066 0.211 662 G C -0.514 174.514 174.900 0.213 0.000 1.194 662 G CA 0.045 45.188 45.100 0.071 0.000 0.816 662 G HN -0.625 7.612 8.290 0.057 0.087 0.545 663 H N -0.102 119.015 119.070 0.078 0.000 2.904 663 H HA -0.297 4.416 4.556 0.086 -0.106 0.333 663 H C -1.656 173.768 175.328 0.159 0.000 1.271 663 H CA 0.268 56.385 56.048 0.115 0.000 1.183 663 H CB -1.589 28.261 29.762 0.146 0.000 1.519 663 H HN 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3.752 3.960 0.106 0.000 0.193 667 G C -0.510 174.582 174.900 0.320 0.000 1.004 667 G CA -0.320 44.885 45.100 0.175 0.000 0.696 667 G HN 0.282 8.591 8.290 0.188 0.094 0.478 668 D N 2.596 123.144 120.400 0.246 0.000 2.443 668 D HA -0.057 4.712 4.640 0.216 0.000 0.239 668 D C -1.729 174.687 176.300 0.193 0.000 1.136 668 D CA 0.957 55.090 54.000 0.221 0.000 0.879 668 D CB 0.716 41.618 40.800 0.171 0.000 1.195 668 D HN -0.515 7.907 8.370 0.188 0.061 0.443 669 E N 2.808 123.033 120.200 0.042 0.000 2.081 669 E HA 0.524 4.626 4.350 -0.785 -0.223 0.276 669 E C -0.727 175.764 176.600 -0.181 0.000 0.950 669 E CA -1.299 54.867 56.400 -0.390 0.000 0.776 669 E CB 1.680 31.085 29.700 -0.491 0.000 1.094 669 E HN 0.345 8.774 8.360 0.115 0.000 0.402 670 V N 8.604 128.426 119.914 -0.153 0.000 2.339 670 V HA 0.074 4.407 4.120 0.001 -0.212 0.261 670 V C -0.471 175.609 176.094 -0.023 0.000 1.058 670 V CA -0.086 62.208 62.300 -0.010 0.000 0.897 670 V CB 0.198 32.107 31.823 0.144 0.000 1.052 670 V HN 0.501 8.460 8.190 -0.224 0.097 0.480 671 L N 5.469 126.676 121.223 -0.027 0.000 2.599 671 L HA 0.097 4.415 4.340 -0.037 0.000 0.230 671 L C -0.479 176.406 176.870 0.025 0.000 1.141 671 L CA -0.852 53.978 54.840 -0.017 0.000 0.877 671 L CB -1.725 40.323 42.059 -0.018 0.000 1.009 671 L HN -0.020 8.196 8.230 -0.023 0.000 0.447 672 E N -2.672 117.559 120.200 0.051 0.000 2.278 672 E HA 0.557 5.145 4.350 0.079 -0.191 0.272 672 E C -2.047 174.631 176.600 0.131 0.000 0.890 672 E CA -0.598 55.841 56.400 0.065 0.000 0.770 672 E CB 3.904 33.604 29.700 0.001 0.000 1.212 672 E HN -0.696 7.614 8.360 0.048 0.079 0.415 673 W N 5.623 126.902 121.300 -0.036 0.000 2.647 673 W HA 0.222 4.861 4.660 -0.036 0.000 0.328 673 W C -1.057 175.446 176.519 -0.027 0.000 1.018 673 W CA -0.756 56.571 57.345 -0.031 0.000 1.245 673 W CB 3.200 32.647 29.460 -0.022 0.000 1.356 673 W HN 0.379 8.697 8.180 0.230 0.000 0.443 674 N N 8.289 126.902 118.700 -0.145 0.000 2.754 674 N HA -0.379 4.342 4.740 -0.149 -0.071 0.248 674 N C 0.098 175.605 175.510 -0.005 0.000 1.093 674 N CA 1.092 54.108 53.050 -0.056 0.000 0.699 674 N CB -0.822 37.728 38.487 0.105 0.000 1.016 674 N HN 0.644 8.689 8.380 -0.413 0.087 0.552 675 G N -5.002 103.780 108.800 -0.030 0.000 2.166 675 G HA2 -0.453 3.561 3.960 -0.031 0.000 0.260 675 G HA3 -0.453 3.493 3.960 -0.023 0.000 0.260 675 G C -1.342 173.568 174.900 0.017 0.000 0.986 675 G CA 0.328 45.418 45.100 -0.016 0.000 0.683 675 G HN -0.119 8.120 8.290 -0.067 0.010 0.527 676 K N 0.764 121.196 120.400 0.055 0.000 2.156 676 K HA 0.482 4.826 4.320 0.040 0.000 0.254 676 K C -2.568 174.069 176.600 0.062 0.000 0.950 676 K CA -3.359 52.966 56.287 0.062 0.000 0.849 676 K CB 1.186 33.739 32.500 0.089 0.000 1.100 676 K HN -0.513 7.605 8.250 0.079 0.180 0.434 677 P HA 0.267 4.706 4.420 0.031 0.000 0.287 677 P C -1.119 176.201 177.300 0.034 0.000 1.307 677 P CA -0.259 62.860 63.100 0.032 0.000 0.777 677 P CB 0.444 32.156 31.700 0.020 0.000 0.883 678 L N 2.952 124.197 121.223 0.036 0.000 2.253 678 L HA 0.322 4.675 4.340 0.022 0.000 0.205 678 L C -1.354 175.520 176.870 0.007 0.000 1.078 678 L CA 1.171 56.026 54.840 0.024 0.000 0.805 678 L CB -1.995 40.081 42.059 0.029 0.000 0.963 678 L HN -0.179 8.075 8.230 0.040 0.000 0.459 679 P HA -0.328 4.263 4.420 -0.001 -0.172 0.253 679 P C 0.284 177.588 177.300 0.006 0.000 1.159 679 P CA 1.588 64.689 63.100 0.003 0.000 0.779 679 P CB -1.007 30.696 31.700 0.005 0.000 0.745 680 G N 3.596 112.400 108.800 0.006 0.000 2.231 680 G HA2 -0.364 3.600 3.960 0.007 0.000 0.206 680 G HA3 -0.364 3.599 3.960 0.005 0.000 0.206 680 G C -1.030 173.869 174.900 -0.000 0.000 0.996 680 G CA -0.311 44.792 45.100 0.005 0.000 0.645 680 G HN 0.052 8.346 8.290 0.007 0.000 0.498 681 A N 1.426 124.244 122.820 -0.003 0.000 2.309 681 A HA 0.365 4.677 4.320 -0.012 0.000 0.298 681 A C -1.123 176.451 177.584 -0.017 0.000 1.165 681 A CA -0.882 51.149 52.037 -0.011 0.000 0.821 681 A CB 1.154 20.148 19.000 -0.011 0.000 1.102 681 A HN 0.203 8.183 8.150 -0.001 0.170 0.500 682 T N 1.741 116.277 114.554 -0.031 0.000 2.814 682 T HA -0.031 4.304 4.350 -0.025 0.000 0.284 682 T C 1.149 175.804 174.700 -0.076 0.000 0.998 682 T CA -2.771 59.302 62.100 -0.045 0.000 0.935 682 T CB 1.742 70.577 68.868 -0.055 0.000 1.167 682 T HN 0.187 8.407 8.240 -0.033 0.000 0.545 683 N N 1.795 120.427 118.700 -0.113 0.000 2.060 683 N HA -0.370 4.286 4.740 -0.093 0.028 0.195 683 N C 1.399 176.681 175.510 -0.381 0.000 1.028 683 N CA 3.765 56.692 53.050 -0.205 0.000 0.861 683 N CB -0.588 37.740 38.487 -0.266 0.000 1.029 683 N HN 0.590 8.914 8.380 -0.095 0.000 0.428 684 E N -0.695 119.289 120.200 -0.360 0.000 2.153 684 E HA -0.256 3.759 4.350 -0.558 0.000 0.194 684 E C 2.065 178.603 176.600 -0.102 0.000 0.988 684 E CA 2.753 58.963 56.400 -0.317 0.000 0.811 684 E CB -0.706 28.872 29.700 -0.203 0.000 0.746 684 E HN -0.228 7.969 8.360 -0.271 0.000 0.466 685 E N -0.016 120.140 120.200 -0.073 0.000 2.007 685 E HA -0.251 4.089 4.350 -0.017 0.000 0.194 685 E C 2.544 179.141 176.600 -0.006 0.000 0.999 685 E CA 2.733 59.117 56.400 -0.027 0.000 0.811 685 E CB -0.271 29.413 29.700 -0.028 0.000 0.762 685 E HN -0.824 7.356 8.360 -0.096 0.123 0.450 686 V N 0.388 120.293 119.914 -0.017 0.000 2.317 686 V HA -0.509 3.552 4.120 -0.100 0.000 0.251 686 V C 2.013 178.092 176.094 -0.025 0.000 1.065 686 V CA 4.300 66.565 62.300 -0.058 0.000 1.049 686 V CB -0.675 31.101 31.823 -0.078 0.000 0.651 686 V HN -0.012 8.160 8.190 -0.029 0.000 0.450 687 Y N -1.969 118.235 120.300 -0.160 0.000 2.069 687 Y HA -0.532 3.914 4.550 -0.173 0.000 0.278 687 Y C 2.500 178.330 175.900 -0.117 0.000 1.175 687 Y CA 3.152 61.168 58.100 -0.139 0.000 1.134 687 Y CB -1.261 37.146 38.460 -0.088 0.000 0.965 687 Y HN -0.136 8.290 8.280 0.262 0.010 0.498 688 N N -0.830 117.922 118.700 0.087 0.000 2.120 688 N HA -0.327 4.434 4.740 0.034 0.000 0.188 688 N C 2.245 177.755 175.510 0.000 0.000 1.024 688 N CA 3.432 56.501 53.050 0.033 0.000 0.852 688 N CB 0.014 38.519 38.487 0.030 0.000 1.003 688 N HN -0.634 7.812 8.380 0.110 0.000 0.424 689 I N 1.085 121.642 120.570 -0.022 0.000 2.076 689 I HA -0.533 3.656 4.170 0.033 0.000 0.237 689 I C 1.821 177.923 176.117 -0.026 0.000 1.059 689 I CA 4.477 65.769 61.300 -0.013 0.000 1.317 689 I CB -0.088 37.895 38.000 -0.028 0.000 1.037 689 I HN -0.375 7.755 8.210 -0.021 0.068 0.398 690 I N -1.563 118.847 120.570 -0.266 0.000 2.099 690 I HA -0.617 3.522 4.170 -0.051 0.000 0.239 690 I C 2.156 178.266 176.117 -0.012 0.000 1.066 690 I CA 3.982 65.100 61.300 -0.304 0.000 1.324 690 I CB -0.516 36.996 38.000 -0.814 0.000 1.037 690 I HN 0.134 8.127 8.210 -0.362 0.000 0.401 691 L N -1.565 119.606 121.223 -0.086 0.000 1.997 691 L HA -0.498 3.816 4.340 -0.043 0.000 0.216 691 L C 2.400 179.280 176.870 0.017 0.000 1.074 691 L CA 3.259 58.075 54.840 -0.040 0.000 0.763 691 L CB -1.274 40.750 42.059 -0.058 0.000 0.890 691 L HN -0.169 7.968 8.230 -0.154 0.000 0.434 692 E N -2.932 117.284 120.200 0.027 0.000 2.209 692 E HA -0.292 4.076 4.350 0.030 0.000 0.196 692 E C 2.326 178.967 176.600 0.068 0.000 0.993 692 E CA 2.675 59.100 56.400 0.042 0.000 0.819 692 E CB -0.263 29.462 29.700 0.041 0.000 0.745 692 E HN -0.156 8.212 8.360 0.013 0.000 0.477 693 S N -2.390 113.382 115.700 0.120 0.000 2.524 693 S HA 0.035 4.564 4.470 0.099 0.000 0.216 693 S C 1.373 176.054 174.600 0.135 0.000 0.987 693 S CA 1.768 60.059 58.200 0.152 0.000 0.909 693 S CB 0.306 63.674 63.200 0.280 0.000 0.781 693 S HN -0.048 8.179 8.310 0.132 0.161 0.521 694 K N 1.990 122.465 120.400 0.124 0.000 2.362 694 K HA -0.258 4.136 4.320 0.123 0.000 0.200 694 K C 1.456 178.087 176.600 0.051 0.000 1.046 694 K CA 2.979 59.322 56.287 0.093 0.000 0.952 694 K CB -0.231 32.305 32.500 0.059 0.000 0.753 694 K HN 0.311 8.440 8.250 0.110 0.187 0.466 695 S N -2.266 113.458 115.700 0.041 0.000 2.458 695 S HA -0.096 4.386 4.470 0.019 0.000 0.223 695 S C -0.347 174.264 174.600 0.018 0.000 1.019 695 S CA 0.933 59.148 58.200 0.024 0.000 0.937 695 S CB 0.384 63.596 63.200 0.019 0.000 0.788 695 S HN -0.237 8.056 8.310 0.049 0.047 0.511 696 E N 1.313 121.527 120.200 0.023 0.000 2.373 696 E HA 0.094 4.446 4.350 0.004 0.000 0.267 696 E C -1.274 175.325 176.600 -0.003 0.000 1.032 696 E CA -1.640 54.764 56.400 0.008 0.000 0.889 696 E CB -0.151 29.553 29.700 0.007 0.000 0.984 696 E HN -0.768 7.497 8.360 0.037 0.117 0.425 697 P HA -0.049 4.362 4.420 -0.014 0.000 0.245 697 P C -1.236 176.043 177.300 -0.035 0.000 1.212 697 P CA 0.454 63.543 63.100 -0.019 0.000 0.774 697 P CB 0.535 32.223 31.700 -0.020 0.000 0.999 698 Q N -2.981 116.793 119.800 -0.044 0.000 2.377 698 Q HA 0.267 4.671 4.340 -0.075 -0.109 0.279 698 Q C -2.920 173.025 176.000 -0.091 0.000 1.049 698 Q CA -1.047 54.714 55.803 -0.070 0.000 0.825 698 Q CB 3.436 32.130 28.738 -0.074 0.000 1.401 698 Q HN -0.712 7.462 8.270 -0.035 0.076 0.404 699 V N 0.684 120.514 119.914 -0.139 0.000 3.049 699 V HA 0.378 4.394 4.120 -0.173 0.000 0.309 699 V C -2.211 173.733 176.094 -0.249 0.000 1.148 699 V CA -1.701 60.471 62.300 -0.213 0.000 0.990 699 V CB 4.837 36.470 31.823 -0.317 0.000 1.039 699 V HN 0.783 8.804 8.190 -0.139 0.086 0.430 700 E N 5.653 125.688 120.200 -0.274 0.000 2.235 700 E HA 0.605 4.967 4.350 -0.238 -0.155 0.252 700 E C -1.486 174.935 176.600 -0.297 0.000 0.886 700 E CA -1.223 55.030 56.400 -0.244 0.000 0.767 700 E CB 1.648 31.250 29.700 -0.163 0.000 1.205 700 E HN 0.295 8.489 8.360 -0.278 0.000 0.421 701 I N 2.191 122.561 120.570 -0.333 0.000 2.474 701 I HA 0.909 5.147 4.170 -0.253 -0.219 0.294 701 I C -1.837 174.158 176.117 -0.203 0.000 1.005 701 I CA -2.328 58.788 61.300 -0.306 0.000 1.113 701 I CB 2.585 40.313 38.000 -0.453 0.000 1.289 701 I HN 1.220 9.134 8.210 -0.316 0.106 0.436 702 I N 3.012 123.504 120.570 -0.130 0.000 2.603 702 I HA 0.704 4.876 4.170 -0.199 -0.121 0.300 702 I C -0.462 175.620 176.117 -0.058 0.000 1.017 702 I CA -3.033 58.191 61.300 -0.126 0.000 1.098 702 I CB 1.981 39.922 38.000 -0.098 0.000 1.279 702 I HN 0.250 8.301 8.210 -0.085 0.108 0.437 703 V N -2.315 117.575 119.914 -0.039 0.000 3.156 703 V HA 1.000 5.330 4.120 0.035 -0.189 0.311 703 V C -1.515 174.673 176.094 0.156 0.000 1.208 703 V CA -3.200 59.143 62.300 0.072 0.000 1.063 703 V CB 3.296 35.217 31.823 0.163 0.000 1.098 703 V HN -0.351 7.766 8.190 -0.121 0.000 0.452 704 S N -0.311 115.492 115.700 0.171 0.000 2.776 704 S HA 0.356 4.964 4.470 0.230 0.000 0.284 704 S C -1.033 173.660 174.600 0.154 0.000 1.160 704 S CA -0.568 57.736 58.200 0.172 0.000 1.051 704 S CB 1.733 64.991 63.200 0.096 0.000 1.037 704 S HN -0.298 8.093 8.310 0.135 0.000 0.485 705 R N 0.000 120.585 120.500 0.142 0.000 2.786 705 R HA 0.000 4.375 4.340 0.059 0.000 0.208 705 R CA 0.000 56.123 56.100 0.038 0.000 0.921 705 R CB 0.000 30.235 30.300 -0.109 0.000 0.687 705 R HN 0.000 8.391 8.270 0.201 0.000 0.535