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 1lwr_4_A DATA FIRST_RESID 1 DATA SEQUENCE AGPSAPKLEG QMGEDGNSIK VNLIKQDDGG SPIRHYLVKY RALASEWKPE DATA SEQUENCE IRLPSGSDHV MLKSLDWNAE YEVYVVAENQ QGKSKAAHFV FRTSAQ 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 1 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 1 A C 0.000 177.580 177.584 -0.007 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 G N -1.101 107.696 108.800 -0.005 0.000 2.600 2 G HA2 0.219 4.171 3.960 -0.013 0.000 0.303 2 G HA3 0.219 4.174 3.960 -0.009 0.000 0.303 2 G C -2.514 172.384 174.900 -0.003 0.000 1.253 2 G CA -1.109 43.986 45.100 -0.008 0.000 0.974 2 G HN 0.093 8.382 8.290 -0.002 0.000 0.483 3 P HA -0.138 4.360 4.420 0.004 -0.076 0.272 3 P C -0.909 176.401 177.300 0.016 0.000 1.248 3 P CA -0.407 62.695 63.100 0.004 0.000 0.799 3 P CB 0.993 32.693 31.700 -0.000 0.000 0.997 4 S N 0.233 115.947 115.700 0.024 0.000 2.687 4 S HA 0.131 4.621 4.470 0.033 0.000 0.283 4 S C -0.578 174.052 174.600 0.050 0.000 1.170 4 S CA -0.755 57.466 58.200 0.035 0.000 1.008 4 S CB 1.667 64.887 63.200 0.033 0.000 1.026 4 S HN 0.344 8.667 8.310 0.022 0.000 0.541 5 A N 2.147 125.004 122.820 0.061 0.000 2.462 5 A HA 0.115 4.574 4.320 0.092 -0.084 0.243 5 A C -1.313 176.318 177.584 0.079 0.000 1.076 5 A CA -1.592 50.495 52.037 0.083 0.000 0.773 5 A CB -0.605 18.453 19.000 0.095 0.000 1.010 5 A HN 0.142 8.326 8.150 0.057 0.000 0.493 6 P HA 0.071 4.584 4.420 0.061 -0.056 0.275 6 P C -1.631 175.698 177.300 0.050 0.000 1.266 6 P CA -1.016 62.124 63.100 0.067 0.000 0.793 6 P CB 0.881 32.623 31.700 0.070 0.000 1.074 7 K N -1.021 119.396 120.400 0.028 0.000 2.130 7 K HA 0.270 4.619 4.320 0.049 0.000 0.268 7 K C -1.025 175.572 176.600 -0.005 0.000 0.983 7 K CA -0.951 55.352 56.287 0.027 0.000 0.893 7 K CB 2.137 34.652 32.500 0.024 0.000 1.066 7 K HN 0.114 8.377 8.250 0.022 0.000 0.450 8 L N 4.254 125.487 121.223 0.017 0.000 2.294 8 L HA 0.659 5.132 4.340 -0.141 -0.218 0.283 8 L C -0.286 176.559 176.870 -0.041 0.000 1.015 8 L CA -1.557 53.245 54.840 -0.064 0.000 0.831 8 L CB 0.778 42.816 42.059 -0.034 0.000 1.217 8 L HN 0.355 8.624 8.230 0.065 0.000 0.420 9 E N 3.644 123.765 120.200 -0.132 0.000 2.266 9 E HA 0.214 4.591 4.350 0.045 0.000 0.277 9 E C -0.684 175.780 176.600 -0.228 0.000 1.018 9 E CA -1.906 54.448 56.400 -0.077 0.000 0.840 9 E CB 1.825 31.481 29.700 -0.072 0.000 1.082 9 E HN 0.257 8.517 8.360 -0.167 0.000 0.395 10 G N 0.500 109.295 108.800 -0.008 0.000 2.372 10 G HA2 0.422 4.056 3.960 -0.543 0.000 0.323 10 G HA3 0.422 4.675 3.960 0.488 0.000 0.323 10 G C -1.394 173.467 174.900 -0.064 0.000 1.152 10 G CA -0.582 44.488 45.100 -0.050 0.000 0.906 10 G HN 0.053 8.421 8.290 0.128 0.000 0.460 11 Q N 4.358 124.053 119.800 -0.176 0.000 2.321 11 Q HA 0.337 4.621 4.340 -0.092 0.000 0.270 11 Q C -1.581 174.309 176.000 -0.182 0.000 1.032 11 Q CA -1.421 54.294 55.803 -0.146 0.000 0.784 11 Q CB 3.721 32.362 28.738 -0.162 0.000 1.264 11 Q HN 0.348 8.444 8.270 -0.290 0.000 0.448 12 M N 4.924 124.441 119.600 -0.139 0.000 2.268 12 M HA 0.438 4.905 4.480 -0.227 -0.123 0.344 12 M C -0.401 175.828 176.300 -0.119 0.000 1.106 12 M CA -0.713 54.491 55.300 -0.160 0.000 1.010 12 M CB 2.465 34.992 32.600 -0.121 0.000 1.649 12 M HN 0.503 8.736 8.290 -0.096 0.000 0.443 13 G N 3.591 112.312 108.800 -0.131 0.000 2.476 13 G HA2 0.320 4.230 3.960 -0.082 0.000 0.269 13 G HA3 0.320 4.221 3.960 -0.098 0.000 0.269 13 G C -0.097 174.767 174.900 -0.061 0.000 1.195 13 G CA -0.991 44.053 45.100 -0.093 0.000 0.843 13 G HN 0.683 8.874 8.290 -0.165 0.000 0.545 14 E N 2.445 122.626 120.200 -0.032 0.000 2.527 14 E HA -0.239 4.115 4.350 0.008 0.000 0.204 14 E C -0.363 176.256 176.600 0.030 0.000 1.132 14 E CA 1.495 57.896 56.400 0.003 0.000 0.905 14 E CB -0.477 29.228 29.700 0.008 0.000 0.875 14 E HN 0.448 8.787 8.360 -0.035 0.000 0.548 15 D N -2.417 117.986 120.400 0.005 0.000 2.277 15 D HA -0.063 4.636 4.640 0.098 0.000 0.208 15 D C 1.237 177.566 176.300 0.049 0.000 0.962 15 D CA 0.452 54.478 54.000 0.044 0.000 0.865 15 D CB 0.025 40.820 40.800 -0.008 0.000 0.939 15 D HN -0.017 8.194 8.370 -0.032 0.139 0.510 16 G N -1.767 106.986 108.800 -0.080 0.000 2.345 16 G HA2 -0.268 3.647 3.960 -0.076 0.000 0.218 16 G HA3 -0.268 3.541 3.960 -0.251 0.000 0.218 16 G C -2.272 172.271 174.900 -0.594 0.000 1.058 16 G CA 0.650 45.597 45.100 -0.254 0.000 0.632 16 G HN 0.272 8.488 8.290 -0.074 0.029 0.508 17 N N -1.074 117.249 118.700 -0.628 0.000 2.622 17 N HA 0.076 4.559 4.740 -0.429 0.000 0.304 17 N C -2.193 173.131 175.510 -0.310 0.000 1.844 17 N CA -1.541 51.184 53.050 -0.541 0.000 0.886 17 N CB -0.025 37.975 38.487 -0.811 0.000 1.366 17 N HN -0.089 7.912 8.380 -0.477 0.092 0.491 18 S N 1.112 116.667 115.700 -0.241 0.000 2.640 18 S HA 0.454 4.934 4.470 -0.173 -0.114 0.320 18 S C -2.447 172.015 174.600 -0.229 0.000 1.097 18 S CA 0.091 58.179 58.200 -0.188 0.000 1.092 18 S CB 1.602 64.722 63.200 -0.133 0.000 0.988 18 S HN -0.088 8.078 8.310 -0.239 0.000 0.470 19 I N 6.193 126.605 120.570 -0.264 0.000 2.406 19 I HA 0.411 4.345 4.170 -0.394 0.000 0.290 19 I C -1.826 174.096 176.117 -0.325 0.000 0.999 19 I CA -2.029 59.047 61.300 -0.373 0.000 1.124 19 I CB 2.405 40.107 38.000 -0.498 0.000 1.289 19 I HN 1.003 9.077 8.210 -0.226 0.000 0.441 20 K N 7.291 127.488 120.400 -0.337 0.000 2.274 20 K HA 0.449 4.596 4.320 -0.287 0.000 0.262 20 K C -1.604 174.748 176.600 -0.413 0.000 0.961 20 K CA -1.081 55.011 56.287 -0.326 0.000 0.833 20 K CB 2.470 34.788 32.500 -0.303 0.000 1.102 20 K HN 0.806 8.855 8.250 -0.336 0.000 0.436 21 V N 4.751 124.422 119.914 -0.406 0.000 2.357 21 V HA 0.412 4.184 4.120 -0.794 -0.129 0.284 21 V C -1.376 174.508 176.094 -0.349 0.000 1.018 21 V CA -2.099 59.871 62.300 -0.549 0.000 0.841 21 V CB 0.557 32.067 31.823 -0.521 0.000 0.991 21 V HN 0.799 8.807 8.190 -0.303 0.000 0.437 22 N N 7.296 125.794 118.700 -0.337 0.000 2.438 22 N HA 0.267 4.935 4.740 -0.119 0.000 0.282 22 N C -1.269 174.118 175.510 -0.206 0.000 1.037 22 N CA -0.226 52.706 53.050 -0.198 0.000 0.942 22 N CB 2.231 40.622 38.487 -0.160 0.000 1.136 22 N HN 0.738 8.866 8.380 -0.421 0.000 0.481 23 L N 4.413 125.514 121.223 -0.203 0.000 2.259 23 L HA 0.280 4.589 4.340 -0.233 -0.109 0.288 23 L C -0.725 176.076 176.870 -0.115 0.000 1.051 23 L CA -0.495 54.196 54.840 -0.248 0.000 0.824 23 L CB 0.130 41.859 42.059 -0.550 0.000 1.206 23 L HN 0.537 8.671 8.230 -0.160 0.000 0.429 24 I N 5.597 126.126 120.570 -0.068 0.000 2.291 24 I HA 0.132 4.293 4.170 -0.014 0.000 0.292 24 I C -0.704 175.423 176.117 0.016 0.000 1.064 24 I CA -2.601 58.688 61.300 -0.018 0.000 1.269 24 I CB -1.491 36.500 38.000 -0.014 0.000 1.418 24 I HN 0.985 9.149 8.210 -0.078 0.000 0.485 25 K N 8.211 128.635 120.400 0.039 0.000 2.270 25 K HA -0.082 4.283 4.320 0.074 0.000 0.276 25 K C -0.439 176.183 176.600 0.035 0.000 1.023 25 K CA 1.096 57.418 56.287 0.059 0.000 0.955 25 K CB 0.126 32.669 32.500 0.073 0.000 0.975 25 K HN 0.301 8.572 8.250 0.035 0.000 0.471 26 Q N 0.848 120.668 119.800 0.034 0.000 2.129 26 Q HA 0.118 4.470 4.340 0.020 0.000 0.164 26 Q C -0.664 175.349 176.000 0.020 0.000 0.573 26 Q CA 0.023 55.840 55.803 0.024 0.000 0.812 26 Q CB 1.581 30.334 28.738 0.025 0.000 1.106 26 Q HN 0.236 8.531 8.270 0.042 0.000 0.405 27 D N 1.924 122.337 120.400 0.022 0.000 2.461 27 D HA 0.244 4.892 4.640 0.013 0.000 0.240 27 D C -1.523 174.785 176.300 0.014 0.000 1.094 27 D CA -0.214 53.796 54.000 0.016 0.000 0.868 27 D CB 1.195 42.005 40.800 0.017 0.000 1.062 27 D HN -0.196 8.191 8.370 0.028 0.000 0.530 28 D N 2.045 122.450 120.400 0.007 0.000 2.318 28 D HA 0.125 4.766 4.640 0.000 0.000 0.294 28 D C -0.340 175.956 176.300 -0.006 0.000 1.091 28 D CA 0.343 54.343 54.000 -0.001 0.000 0.883 28 D CB 2.914 43.710 40.800 -0.006 0.000 1.545 28 D HN 0.236 8.609 8.370 0.006 0.000 0.513 29 G N -0.775 108.023 108.800 -0.005 0.000 2.610 29 G HA2 -0.129 3.828 3.960 -0.004 0.000 0.136 29 G HA3 -0.129 3.826 3.960 -0.009 0.000 0.136 29 G C 0.456 175.351 174.900 -0.009 0.000 1.070 29 G CA -0.008 45.088 45.100 -0.007 0.000 0.812 29 G HN -0.081 8.208 8.290 -0.001 0.000 0.495 30 G N -0.994 107.802 108.800 -0.006 0.000 2.131 30 G HA2 -0.300 3.657 3.960 -0.005 0.000 0.223 30 G HA3 -0.300 3.654 3.960 -0.010 0.000 0.223 30 G C 0.181 175.075 174.900 -0.010 0.000 0.990 30 G CA -0.399 44.697 45.100 -0.008 0.000 0.671 30 G HN -0.019 8.269 8.290 -0.003 0.000 0.521 31 S N -1.023 114.672 115.700 -0.009 0.000 3.405 31 S HA -0.236 4.371 4.470 -0.011 -0.143 0.373 31 S C -1.407 173.176 174.600 -0.027 0.000 0.939 31 S CA 0.461 58.654 58.200 -0.012 0.000 1.295 31 S CB -0.531 62.669 63.200 -0.001 0.000 0.919 31 S HN 0.087 8.425 8.310 -0.006 -0.032 0.535 32 P HA 0.171 4.562 4.420 -0.049 0.000 0.214 32 P C -2.301 174.947 177.300 -0.087 0.000 1.807 32 P CA -0.882 62.186 63.100 -0.053 0.000 0.921 32 P CB -1.244 30.429 31.700 -0.045 0.000 1.835 33 I N 0.616 121.126 120.570 -0.100 0.000 2.532 33 I HA 0.131 4.304 4.170 -0.186 -0.114 0.292 33 I C -0.490 175.473 176.117 -0.258 0.000 1.014 33 I CA -1.840 59.354 61.300 -0.176 0.000 1.340 33 I CB 1.105 39.019 38.000 -0.143 0.000 1.422 33 I HN -0.626 7.454 8.210 -0.072 0.086 0.528 34 R N 3.102 123.348 120.500 -0.423 0.000 2.502 34 R HA 0.464 4.594 4.340 -0.349 0.000 0.300 34 R C -0.954 174.750 176.300 -0.993 0.000 0.984 34 R CA -1.938 53.834 56.100 -0.548 0.000 0.882 34 R CB 2.584 32.588 30.300 -0.493 0.000 1.180 34 R HN 0.697 8.587 8.270 -0.451 0.110 0.444 35 H N 1.054 119.882 119.070 -0.403 0.000 2.340 35 H HA -0.410 4.094 4.556 -0.340 -0.152 0.317 35 H C -2.153 172.666 175.328 -0.849 0.000 1.974 35 H CA 0.797 56.577 56.048 -0.447 0.000 1.394 35 H CB -0.359 29.300 29.762 -0.171 0.000 1.579 35 H HN 0.062 8.164 8.280 -0.314 -0.011 0.678 36 Y N -4.950 115.508 120.300 0.263 0.000 2.588 36 Y HA 0.496 5.261 4.550 0.167 -0.115 0.343 36 Y C -0.670 175.313 175.900 0.138 0.000 1.065 36 Y CA -1.591 56.609 58.100 0.167 0.000 1.038 36 Y CB 4.563 43.061 38.460 0.064 0.000 1.297 36 Y HN -0.075 8.375 8.280 0.283 0.000 0.467 37 L N 0.304 121.686 121.223 0.266 0.000 2.277 37 L HA 0.349 4.750 4.340 0.102 0.000 0.284 37 L C -1.189 175.772 176.870 0.152 0.000 1.028 37 L CA -0.425 54.502 54.840 0.146 0.000 0.835 37 L CB 0.332 42.450 42.059 0.099 0.000 1.215 37 L HN 0.919 9.208 8.230 0.295 0.118 0.425 38 V N 5.747 125.740 119.914 0.132 0.000 2.384 38 V HA 0.555 4.932 4.120 0.162 -0.160 0.287 38 V C -1.810 174.388 176.094 0.174 0.000 1.020 38 V CA -0.853 61.530 62.300 0.139 0.000 0.850 38 V CB 1.761 33.632 31.823 0.080 0.000 0.987 38 V HN 0.868 9.124 8.190 0.110 0.000 0.436 39 K N 7.394 127.941 120.400 0.246 0.000 2.427 39 K HA 0.458 5.005 4.320 0.378 0.000 0.252 39 K C -2.545 174.420 176.600 0.609 0.000 0.931 39 K CA -1.459 55.039 56.287 0.350 0.000 0.793 39 K CB 4.003 36.590 32.500 0.144 0.000 1.211 39 K HN 0.497 8.903 8.250 0.259 0.000 0.426 40 Y N 3.164 123.728 120.300 0.440 0.000 2.588 40 Y HA 1.026 6.066 4.550 0.648 -0.102 0.343 40 Y C -2.929 173.243 175.900 0.453 0.000 1.065 40 Y CA -3.104 55.305 58.100 0.516 0.000 1.038 40 Y CB 3.437 42.154 38.460 0.428 0.000 1.297 40 Y HN 0.205 9.031 8.280 0.911 0.000 0.467 41 R N -2.354 118.245 120.500 0.164 0.000 2.888 41 R HA 0.389 4.484 4.340 -0.407 0.000 0.264 41 R C -2.419 173.579 176.300 -0.503 0.000 1.045 41 R CA -1.808 54.104 56.100 -0.313 0.000 0.962 41 R CB 4.246 34.187 30.300 -0.599 0.000 1.210 41 R HN 0.695 9.203 8.270 0.397 0.000 0.479 42 A N -1.241 121.150 122.820 -0.715 0.000 2.464 42 A HA 0.858 4.279 4.320 -1.717 -0.131 0.268 42 A C -1.576 175.606 177.584 -0.670 0.000 1.244 42 A CA -1.974 49.352 52.037 -1.184 0.000 0.871 42 A CB 2.509 20.762 19.000 -1.245 0.000 1.400 42 A HN 0.292 8.097 8.150 -0.575 0.000 0.455 43 L N -0.459 120.415 121.223 -0.582 0.000 2.968 43 L HA 0.134 4.297 4.340 -0.296 0.000 0.235 43 L C -0.749 175.979 176.870 -0.238 0.000 1.323 43 L CA 0.122 54.770 54.840 -0.321 0.000 1.159 43 L CB -0.424 41.497 42.059 -0.231 0.000 1.523 43 L HN 0.118 7.911 8.230 -0.729 0.000 0.468 44 A N -2.524 120.136 122.820 -0.267 0.000 1.621 44 A HA 0.068 4.306 4.320 -0.137 0.000 0.212 44 A C -1.170 176.303 177.584 -0.184 0.000 1.760 44 A CA 0.154 52.085 52.037 -0.176 0.000 1.251 44 A CB 0.722 19.646 19.000 -0.128 0.000 1.168 44 A HN 0.048 7.863 8.150 -0.355 0.123 0.463 45 S N -0.846 114.718 115.700 -0.227 0.000 2.599 45 S HA 0.313 4.666 4.470 -0.194 0.000 0.294 45 S C -1.933 172.466 174.600 -0.333 0.000 1.094 45 S CA -1.468 56.600 58.200 -0.221 0.000 0.931 45 S CB 2.648 65.759 63.200 -0.149 0.000 1.093 45 S HN -0.351 7.800 8.310 -0.265 0.000 0.488 46 E N -0.045 119.934 120.200 -0.367 0.000 2.232 46 E HA 0.191 4.079 4.350 -0.769 0.000 0.265 46 E C -0.624 175.725 176.600 -0.418 0.000 1.001 46 E CA -1.273 54.728 56.400 -0.664 0.000 0.870 46 E CB 1.741 30.912 29.700 -0.883 0.000 1.175 46 E HN -0.009 8.185 8.360 -0.277 0.000 0.407 47 W N -2.320 118.958 121.300 -0.037 0.000 4.384 47 W HA -0.374 4.431 4.660 0.046 -0.118 0.430 47 W C -0.047 176.467 176.519 -0.007 0.000 1.824 47 W CA -0.019 57.330 57.345 0.006 0.000 0.683 47 W CB -1.837 27.636 29.460 0.021 0.000 2.873 47 W HN 0.115 7.487 8.180 -1.347 0.000 0.802 48 K N 2.862 123.358 120.400 0.160 0.000 2.138 48 K HA 0.178 4.539 4.320 0.069 0.000 0.251 48 K C -1.443 175.286 176.600 0.215 0.000 1.015 48 K CA -2.452 53.897 56.287 0.104 0.000 0.917 48 K CB -0.232 32.246 32.500 -0.038 0.000 1.021 48 K HN -0.081 8.238 8.250 0.114 0.000 0.485 49 P HA -0.136 4.366 4.420 0.137 0.000 0.247 49 P C -0.560 176.859 177.300 0.199 0.000 1.141 49 P CA 0.438 63.634 63.100 0.160 0.000 0.858 49 P CB -0.517 31.259 31.700 0.126 0.000 0.804 50 E N 1.957 122.268 120.200 0.184 0.000 2.435 50 E HA -0.118 4.389 4.350 0.261 0.000 0.254 50 E C -1.257 175.415 176.600 0.120 0.000 1.289 50 E CA -0.613 55.898 56.400 0.185 0.000 0.983 50 E CB 1.097 30.882 29.700 0.142 0.000 1.010 50 E HN -0.372 8.083 8.360 0.158 0.000 0.509 51 I N -0.942 119.687 120.570 0.098 0.000 2.994 51 I HA 0.296 4.493 4.170 0.046 0.000 0.306 51 I C -2.534 173.607 176.117 0.040 0.000 1.195 51 I CA -1.300 60.034 61.300 0.057 0.000 1.001 51 I CB 3.903 41.932 38.000 0.049 0.000 1.244 51 I HN 0.416 8.694 8.210 0.114 0.000 0.437 52 R N 6.183 126.687 120.500 0.007 0.000 2.514 52 R HA 0.734 5.266 4.340 0.014 -0.184 0.301 52 R C -1.060 175.233 176.300 -0.010 0.000 0.962 52 R CA -1.181 54.904 56.100 -0.025 0.000 0.882 52 R CB 1.835 32.063 30.300 -0.119 0.000 1.143 52 R HN 0.136 8.405 8.270 -0.000 0.000 0.452 53 L N 5.511 126.764 121.223 0.050 0.000 2.454 53 L HA 0.283 4.648 4.340 0.042 0.000 0.256 53 L C -1.238 175.665 176.870 0.055 0.000 1.136 53 L CA -1.802 53.087 54.840 0.083 0.000 0.804 53 L CB -0.436 41.762 42.059 0.231 0.000 1.181 53 L HN 0.537 8.823 8.230 0.095 0.000 0.469 54 P HA 0.079 4.509 4.420 0.018 0.000 0.272 54 P C -1.417 175.925 177.300 0.070 0.000 1.223 54 P CA -0.587 62.534 63.100 0.035 0.000 0.784 54 P CB 0.866 32.572 31.700 0.011 0.000 0.923 55 S N 1.453 117.193 115.700 0.066 0.000 2.962 55 S HA -0.305 4.317 4.470 0.066 -0.112 0.320 55 S C 0.104 174.680 174.600 -0.041 0.000 1.186 55 S CA 1.263 59.485 58.200 0.038 0.000 1.180 55 S CB -0.591 62.634 63.200 0.041 0.000 1.491 55 S HN 0.067 8.406 8.310 0.049 0.000 0.556 56 G N 4.199 112.951 108.800 -0.079 0.000 2.932 56 G HA2 -0.306 3.594 3.960 -0.099 0.000 0.180 56 G HA3 -0.306 3.629 3.960 -0.041 0.000 0.180 56 G C -1.472 173.455 174.900 0.045 0.000 1.072 56 G CA -0.311 44.759 45.100 -0.049 0.000 0.997 56 G HN -0.089 8.195 8.290 -0.108 -0.059 0.541 57 S N -1.246 114.556 115.700 0.170 0.000 2.687 57 S HA 0.259 4.740 4.470 0.018 0.000 0.283 57 S C -0.750 173.934 174.600 0.139 0.000 1.170 57 S CA -1.992 56.287 58.200 0.133 0.000 1.008 57 S CB 2.048 65.320 63.200 0.120 0.000 1.026 57 S HN -0.019 8.421 8.310 0.217 0.000 0.541 58 D N 0.701 121.072 120.400 -0.049 0.000 2.392 58 D HA 0.060 4.710 4.640 0.017 0.000 0.206 58 D C -1.170 175.091 176.300 -0.064 0.000 1.046 58 D CA 0.304 54.291 54.000 -0.022 0.000 0.865 58 D CB 1.689 42.512 40.800 0.039 0.000 0.969 58 D HN 0.335 8.607 8.370 -0.164 0.000 0.509 59 H N -4.966 114.030 119.070 -0.124 0.000 2.932 59 H HA 0.602 5.059 4.556 -0.276 -0.066 0.307 59 H C -2.962 172.259 175.328 -0.178 0.000 1.391 59 H CA -0.956 54.974 56.048 -0.198 0.000 1.130 59 H CB 2.367 32.029 29.762 -0.167 0.000 1.836 59 H HN -0.643 7.361 8.280 -0.459 0.000 0.522 60 V N -1.602 118.301 119.914 -0.019 0.000 2.962 60 V HA 0.409 4.517 4.120 -0.020 0.000 0.313 60 V C -2.262 173.815 176.094 -0.030 0.000 1.099 60 V CA -2.169 60.109 62.300 -0.037 0.000 0.971 60 V CB 3.530 35.281 31.823 -0.119 0.000 1.028 60 V HN 0.642 8.805 8.190 -0.045 0.000 0.430 61 M N 2.809 122.380 119.600 -0.050 0.000 2.550 61 M HA 0.862 5.364 4.480 -0.178 -0.129 0.292 61 M C -1.868 174.336 176.300 -0.161 0.000 1.221 61 M CA -1.280 53.950 55.300 -0.116 0.000 0.873 61 M CB 3.330 35.892 32.600 -0.063 0.000 1.727 61 M HN -0.135 8.132 8.290 -0.039 0.000 0.459 62 L N -3.512 117.592 121.223 -0.199 0.000 2.431 62 L HA 0.531 4.799 4.340 -0.120 0.000 0.266 62 L C -2.312 174.490 176.870 -0.113 0.000 0.978 62 L CA -0.108 54.627 54.840 -0.175 0.000 0.822 62 L CB 2.882 44.732 42.059 -0.349 0.000 1.310 62 L HN 0.853 8.953 8.230 -0.216 0.000 0.409 63 K N 2.771 123.141 120.400 -0.049 0.000 2.427 63 K HA 0.527 4.914 4.320 -0.097 -0.125 0.252 63 K C -0.506 176.085 176.600 -0.014 0.000 0.931 63 K CA -0.834 55.421 56.287 -0.054 0.000 0.793 63 K CB 2.126 34.601 32.500 -0.042 0.000 1.211 63 K HN 0.083 8.326 8.250 -0.012 0.000 0.426 64 S N 2.299 117.971 115.700 -0.047 0.000 4.055 64 S HA -0.319 4.141 4.470 -0.017 0.000 0.323 64 S C -1.319 173.282 174.600 0.001 0.000 1.068 64 S CA 1.003 59.199 58.200 -0.006 0.000 0.892 64 S CB -0.789 62.438 63.200 0.045 0.000 0.846 64 S HN 0.598 8.845 8.310 -0.105 0.000 0.532 65 L N -0.926 120.240 121.223 -0.094 0.000 2.544 65 L HA 0.152 4.542 4.340 0.084 0.000 0.256 65 L C -0.307 176.537 176.870 -0.042 0.000 1.097 65 L CA -1.226 53.587 54.840 -0.046 0.000 0.812 65 L CB 1.356 43.239 42.059 -0.294 0.000 1.440 65 L HN -0.780 7.339 8.230 -0.186 0.000 0.496 66 D N -0.150 120.341 120.400 0.152 0.000 2.351 66 D HA -0.013 4.755 4.640 0.212 0.000 0.251 66 D C -0.279 176.098 176.300 0.129 0.000 1.137 66 D CA 1.402 55.514 54.000 0.187 0.000 0.879 66 D CB 0.770 41.700 40.800 0.216 0.000 1.181 66 D HN -0.032 8.559 8.370 0.368 0.000 0.448 67 W N 1.072 122.433 121.300 0.101 0.000 2.126 67 W HA -0.153 4.561 4.660 0.091 0.000 0.346 67 W C 1.013 177.580 176.519 0.080 0.000 1.279 67 W CA 1.436 58.831 57.345 0.083 0.000 1.259 67 W CB 0.688 30.180 29.460 0.054 0.000 1.133 67 W HN -0.094 8.409 8.180 0.539 0.000 0.592 68 N N -0.350 118.537 118.700 0.313 0.000 2.714 68 N HA -0.459 4.377 4.740 0.161 0.000 0.252 68 N C -1.515 174.069 175.510 0.124 0.000 1.014 68 N CA 1.632 54.793 53.050 0.186 0.000 0.735 68 N CB -0.758 37.827 38.487 0.164 0.000 0.924 68 N HN 0.425 9.024 8.380 0.365 0.000 0.540 69 A N -3.352 119.547 122.820 0.132 0.000 2.454 69 A HA 0.419 4.746 4.320 0.010 0.000 0.302 69 A C -2.304 175.307 177.584 0.045 0.000 1.079 69 A CA -1.337 50.745 52.037 0.074 0.000 0.731 69 A CB 3.866 22.951 19.000 0.142 0.000 1.299 69 A HN 0.016 8.255 8.150 0.158 0.006 0.413 70 E N 0.304 120.431 120.200 -0.121 0.000 2.242 70 E HA 0.417 4.766 4.350 -0.170 -0.101 0.275 70 E C -1.465 174.867 176.600 -0.446 0.000 1.002 70 E CA -0.845 55.428 56.400 -0.211 0.000 0.841 70 E CB 2.402 31.984 29.700 -0.197 0.000 1.109 70 E HN 0.251 8.513 8.360 -0.163 0.000 0.394 71 Y N 0.487 120.405 120.300 -0.638 0.000 2.477 71 Y HA 0.353 4.880 4.550 -0.310 -0.163 0.347 71 Y C -1.250 174.399 175.900 -0.418 0.000 0.981 71 Y CA -1.004 56.745 58.100 -0.586 0.000 1.033 71 Y CB 4.431 42.311 38.460 -0.967 0.000 1.245 71 Y HN 0.945 8.866 8.280 -0.597 0.000 0.455 72 E N 2.248 122.464 120.200 0.026 0.000 2.185 72 E HA 0.460 4.938 4.350 0.020 -0.116 0.261 72 E C -1.598 175.274 176.600 0.454 0.000 0.879 72 E CA -1.347 55.183 56.400 0.216 0.000 0.756 72 E CB 2.348 32.265 29.700 0.362 0.000 1.152 72 E HN 0.754 9.116 8.360 0.003 0.000 0.416 73 V N 4.673 124.814 119.914 0.378 0.000 2.384 73 V HA 0.198 4.698 4.120 0.634 0.000 0.287 73 V C -1.681 174.617 176.094 0.340 0.000 1.020 73 V CA -1.228 61.361 62.300 0.481 0.000 0.850 73 V CB 1.316 33.436 31.823 0.494 0.000 0.987 73 V HN 1.027 9.306 8.190 0.148 0.000 0.436 74 Y N 7.479 128.058 120.300 0.464 0.000 2.328 74 Y HA 0.340 5.291 4.550 0.418 -0.150 0.337 74 Y C -1.301 174.720 175.900 0.201 0.000 0.966 74 Y CA -1.193 57.109 58.100 0.337 0.000 1.136 74 Y CB 2.182 40.758 38.460 0.194 0.000 1.170 74 Y HN 0.924 9.591 8.280 0.644 0.000 0.470 75 V N 4.662 124.760 119.914 0.306 0.000 2.444 75 V HA 0.403 4.800 4.120 0.193 -0.161 0.294 75 V C -1.268 174.950 176.094 0.206 0.000 1.022 75 V CA -1.286 61.132 62.300 0.197 0.000 0.850 75 V CB 1.879 33.749 31.823 0.078 0.000 0.992 75 V HN 0.709 9.091 8.190 0.320 0.000 0.426 76 V N 6.066 126.103 119.914 0.205 0.000 2.850 76 V HA 0.316 4.536 4.120 0.167 0.000 0.315 76 V C -1.560 174.683 176.094 0.248 0.000 1.064 76 V CA -2.186 60.223 62.300 0.182 0.000 0.979 76 V CB 2.293 34.185 31.823 0.116 0.000 1.039 76 V HN 0.738 9.046 8.190 0.197 0.000 0.452 77 A N 1.888 124.813 122.820 0.176 0.000 2.423 77 A HA 0.722 5.178 4.320 0.024 -0.121 0.304 77 A C -2.544 174.992 177.584 -0.079 0.000 1.104 77 A CA -2.376 49.695 52.037 0.056 0.000 0.757 77 A CB 4.024 23.086 19.000 0.103 0.000 1.313 77 A HN 0.453 8.680 8.150 0.128 0.000 0.423 78 E N -0.208 119.824 120.200 -0.280 0.000 2.235 78 E HA 0.268 4.545 4.350 -0.122 0.000 0.265 78 E C -1.828 174.598 176.600 -0.291 0.000 0.940 78 E CA -2.075 54.167 56.400 -0.263 0.000 0.819 78 E CB 3.765 33.241 29.700 -0.374 0.000 1.206 78 E HN -0.152 7.910 8.360 -0.496 0.000 0.409 79 N N 2.487 121.079 118.700 -0.180 0.000 2.284 79 N HA 0.409 5.157 4.740 -0.184 -0.118 0.289 79 N C 0.680 176.124 175.510 -0.109 0.000 1.179 79 N CA -0.901 52.061 53.050 -0.146 0.000 0.774 79 N CB 3.762 42.195 38.487 -0.090 0.000 1.548 79 N HN 0.527 8.830 8.380 -0.128 0.000 0.473 80 Q N 3.965 123.707 119.800 -0.097 0.000 2.224 80 Q HA -0.386 3.912 4.340 -0.068 0.000 0.213 80 Q C 0.401 176.373 176.000 -0.047 0.000 0.998 80 Q CA 3.083 58.846 55.803 -0.066 0.000 0.895 80 Q CB 0.122 28.828 28.738 -0.053 0.000 0.926 80 Q HN 0.455 8.662 8.270 -0.104 0.000 0.417 81 Q N -2.124 117.650 119.800 -0.043 0.000 2.318 81 Q HA 0.232 4.556 4.340 -0.027 0.000 0.371 81 Q C -0.840 175.143 176.000 -0.028 0.000 0.896 81 Q CA -1.005 54.780 55.803 -0.030 0.000 1.134 81 Q CB 0.642 29.366 28.738 -0.024 0.000 1.329 81 Q HN -0.120 8.500 8.270 -0.049 -0.380 0.413 82 G N -0.929 107.851 108.800 -0.033 0.000 2.320 82 G HA2 -0.135 3.813 3.960 -0.019 0.000 0.274 82 G HA3 -0.135 3.812 3.960 -0.021 0.000 0.274 82 G C -3.717 171.163 174.900 -0.033 0.000 1.324 82 G CA 0.110 45.194 45.100 -0.026 0.000 0.957 82 G HN -0.170 8.094 8.290 -0.043 0.000 0.481 83 K N 0.263 120.651 120.400 -0.021 0.000 2.281 83 K HA 0.267 4.566 4.320 -0.035 0.000 0.242 83 K C -2.220 174.375 176.600 -0.009 0.000 0.971 83 K CA -1.353 54.923 56.287 -0.018 0.000 0.834 83 K CB 3.388 35.886 32.500 -0.003 0.000 1.181 83 K HN 0.012 8.253 8.250 -0.014 0.000 0.435 84 S N 2.687 118.387 115.700 0.000 0.000 2.596 84 S HA 0.389 4.869 4.470 0.017 0.000 0.318 84 S C -0.345 174.282 174.600 0.046 0.000 1.097 84 S CA -1.342 56.870 58.200 0.021 0.000 1.080 84 S CB 1.558 64.772 63.200 0.023 0.000 0.991 84 S HN 0.596 8.905 8.310 -0.003 0.000 0.471 85 K N 6.614 127.040 120.400 0.044 0.000 2.505 85 K HA -0.279 4.066 4.320 0.040 0.000 0.272 85 K C -1.061 175.591 176.600 0.087 0.000 0.963 85 K CA 1.050 57.369 56.287 0.054 0.000 0.932 85 K CB 0.562 33.092 32.500 0.050 0.000 0.924 85 K HN 0.451 8.722 8.250 0.034 0.000 0.520 86 A N -1.022 121.858 122.820 0.099 0.000 2.354 86 A HA 0.214 4.820 4.320 0.163 -0.188 0.269 86 A C -0.535 177.171 177.584 0.204 0.000 1.109 86 A CA -0.398 51.735 52.037 0.161 0.000 0.800 86 A CB 0.963 20.062 19.000 0.164 0.000 1.045 86 A HN -0.055 8.139 8.150 0.073 0.000 0.489 87 A N 3.116 126.066 122.820 0.217 0.000 2.312 87 A HA 0.437 4.881 4.320 0.205 0.000 0.328 87 A C -2.232 175.520 177.584 0.281 0.000 1.158 87 A CA -1.210 50.953 52.037 0.211 0.000 0.821 87 A CB 2.445 21.528 19.000 0.139 0.000 1.170 87 A HN 0.707 8.980 8.150 0.205 0.000 0.490 88 H N 3.345 122.478 119.070 0.104 0.000 2.505 88 H HA 0.691 5.278 4.556 -0.200 -0.151 0.338 88 H C -1.701 173.635 175.328 0.014 0.000 1.057 88 H CA -2.218 53.776 56.048 -0.090 0.000 1.202 88 H CB 2.937 32.581 29.762 -0.198 0.000 1.466 88 H HN 0.112 8.545 8.280 0.254 0.000 0.499 89 F N 9.382 129.036 119.950 -0.493 0.000 2.482 89 F HA 0.384 4.764 4.527 -0.246 0.000 0.331 89 F C -2.937 172.614 175.800 -0.417 0.000 1.115 89 F CA -1.212 56.593 58.000 -0.324 0.000 0.955 89 F CB 3.063 41.999 39.000 -0.108 0.000 1.136 89 F HN 0.881 9.074 8.300 -0.178 0.000 0.452 90 V N 7.024 126.373 119.914 -0.942 0.000 2.735 90 V HA 0.837 4.831 4.120 -0.473 -0.158 0.310 90 V C -1.408 174.350 176.094 -0.560 0.000 1.061 90 V CA -1.549 60.368 62.300 -0.639 0.000 0.913 90 V CB 2.790 34.344 31.823 -0.449 0.000 1.005 90 V HN 0.005 7.628 8.190 -0.944 0.000 0.428 91 F N 1.937 121.638 119.950 -0.415 0.000 2.877 91 F HA 0.516 4.880 4.527 -0.271 0.000 0.319 91 F C -2.846 172.923 175.800 -0.051 0.000 1.174 91 F CA -1.650 56.193 58.000 -0.261 0.000 0.903 91 F CB 2.532 41.379 39.000 -0.255 0.000 1.357 91 F HN 0.655 8.602 8.300 -0.589 0.000 0.472 92 R N 0.444 120.991 120.500 0.080 0.000 2.750 92 R HA 0.600 4.965 4.340 -0.146 -0.113 0.281 92 R C -0.429 176.019 176.300 0.246 0.000 0.972 92 R CA -1.559 54.556 56.100 0.025 0.000 0.912 92 R CB 3.588 33.900 30.300 0.020 0.000 1.187 92 R HN 0.122 8.554 8.270 0.271 0.000 0.464 93 T N 2.472 117.129 114.554 0.172 0.000 2.788 93 T HA 0.182 4.612 4.350 0.132 0.000 0.280 93 T C 0.337 175.081 174.700 0.074 0.000 0.984 93 T CA -0.617 61.542 62.100 0.099 0.000 0.972 93 T CB 1.505 70.353 68.868 -0.033 0.000 1.039 93 T HN 0.455 8.774 8.240 0.132 0.000 0.530 94 S N -0.593 115.115 115.700 0.014 0.000 2.652 94 S HA 0.024 4.577 4.470 0.138 0.000 0.267 94 S C -0.738 174.076 174.600 0.356 0.000 1.201 94 S CA 0.334 58.627 58.200 0.156 0.000 0.996 94 S CB 1.031 64.337 63.200 0.177 0.000 1.054 94 S HN 0.331 8.558 8.310 -0.137 0.000 0.561 95 A N -0.717 122.324 122.820 0.368 0.000 2.306 95 A HA 0.133 4.679 4.320 0.376 0.000 0.314 95 A C -0.420 177.341 177.584 0.295 0.000 1.164 95 A CA -0.652 51.590 52.037 0.341 0.000 0.822 95 A CB 0.866 19.961 19.000 0.159 0.000 1.130 95 A HN 0.118 8.434 8.150 0.276 0.000 0.496 96 Q N 0.000 119.827 119.800 0.044 0.000 2.315 96 Q HA 0.000 3.683 4.340 -1.095 0.000 0.214 96 Q CA 0.000 55.434 55.803 -0.616 0.000 1.022 96 Q CB 0.000 28.186 28.738 -0.921 0.000 1.108 96 Q HN 0.000 8.362 8.270 0.154 0.000 0.481