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 1mph_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEGFLNRKHE WEAHNKKASS RSWHNVYCVI NNQEMGFYKD AKSAASGIPY DATA SEQUENCE HSEVPVSLKE AICEVALDYK KKKHVFKLRL SDGNEYLFQA KDDEEMNTWI DATA SEQUENCE QAISSA 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 M HA 0.000 4.299 4.480 -0.302 0.000 0.227 1 M C 0.000 176.184 176.300 -0.194 0.000 1.140 1 M CA 0.000 55.165 55.300 -0.226 0.000 0.988 1 M CB 0.000 32.468 32.600 -0.220 0.000 1.302 2 E N 0.381 120.470 120.200 -0.186 0.000 2.393 2 E HA 1.042 5.536 4.350 -0.064 -0.182 0.273 2 E C -0.815 175.648 176.600 -0.228 0.000 0.918 2 E CA -1.666 54.647 56.400 -0.144 0.000 0.773 2 E CB 3.725 33.418 29.700 -0.011 0.000 1.275 2 E HN -0.312 7.933 8.360 -0.192 0.000 0.451 3 G N -1.518 106.972 108.800 -0.518 0.000 2.316 3 G HA2 -0.023 3.731 3.960 -0.343 0.000 0.296 3 G HA3 -0.023 3.992 3.960 0.090 0.000 0.296 3 G C -2.910 171.689 174.900 -0.502 0.000 1.399 3 G CA 0.195 45.081 45.100 -0.356 0.000 0.833 3 G HN -0.152 7.633 8.290 -0.841 0.000 0.565 4 F N -1.031 118.931 119.950 0.019 0.000 2.389 4 F HA 0.316 5.019 4.527 0.063 -0.138 0.337 4 F C -0.715 175.131 175.800 0.077 0.000 1.112 4 F CA 1.093 59.149 58.000 0.095 0.000 1.192 4 F CB 1.721 40.835 39.000 0.189 0.000 1.185 4 F HN 0.068 8.550 8.300 0.304 0.000 0.552 5 L N -1.056 120.324 121.223 0.262 0.000 2.506 5 L HA 0.216 4.643 4.340 0.145 0.000 0.257 5 L C -2.103 174.921 176.870 0.257 0.000 0.964 5 L CA -1.318 53.608 54.840 0.142 0.000 0.836 5 L CB 5.306 47.272 42.059 -0.155 0.000 1.384 5 L HN 0.686 9.133 8.230 0.362 0.000 0.410 6 N N 2.083 120.940 118.700 0.261 0.000 2.444 6 N HA 0.161 5.223 4.740 0.322 -0.129 0.271 6 N C -1.541 174.199 175.510 0.385 0.000 1.069 6 N CA 0.399 53.657 53.050 0.347 0.000 0.965 6 N CB 1.441 40.084 38.487 0.260 0.000 1.092 6 N HN -0.077 8.433 8.380 0.216 0.000 0.476 7 R N 5.697 126.289 120.500 0.152 0.000 2.480 7 R HA 0.711 4.836 4.340 -0.668 -0.185 0.306 7 R C -2.129 173.795 176.300 -0.627 0.000 0.958 7 R CA -1.340 54.523 56.100 -0.396 0.000 0.861 7 R CB 3.722 33.726 30.300 -0.493 0.000 1.171 7 R HN 1.089 9.365 8.270 0.207 0.118 0.445 8 K N 8.221 128.008 120.400 -1.021 0.000 2.413 8 K HA 0.774 4.771 4.320 -0.910 -0.223 0.257 8 K C -1.165 175.132 176.600 -0.504 0.000 0.946 8 K CA -1.863 53.777 56.287 -1.077 0.000 0.823 8 K CB 3.811 35.141 32.500 -1.950 0.000 1.109 8 K HN 0.475 8.116 8.250 -1.015 0.000 0.427 9 H N 5.916 124.779 119.070 -0.345 0.000 2.782 9 H HA 0.379 5.028 4.556 -0.044 -0.120 0.285 9 H C -0.671 174.520 175.328 -0.228 0.000 1.093 9 H CA -2.099 53.849 56.048 -0.168 0.000 1.410 9 H CB -0.081 29.628 29.762 -0.088 0.000 1.439 9 H HN 0.528 8.652 8.280 -0.260 0.000 0.469 10 E N 5.271 125.400 120.200 -0.118 0.000 2.076 10 E HA -0.135 4.160 4.350 -0.092 0.000 0.190 10 E C -1.984 174.604 176.600 -0.020 0.000 0.979 10 E CA 2.400 58.745 56.400 -0.092 0.000 0.807 10 E CB 1.346 30.988 29.700 -0.096 0.000 0.761 10 E HN -0.087 8.171 8.360 -0.170 0.000 0.454 11 W N -2.069 119.068 121.300 -0.271 0.000 3.036 11 W HA 0.181 4.707 4.660 -0.223 0.000 0.337 11 W C -2.541 173.798 176.519 -0.300 0.000 1.055 11 W CA -0.247 56.947 57.345 -0.251 0.000 1.248 11 W CB 2.486 31.824 29.460 -0.203 0.000 1.335 11 W HN -0.649 7.471 8.180 -0.101 0.000 0.446 12 E N 8.650 128.349 120.200 -0.835 0.000 2.956 12 E HA 0.063 3.862 4.350 -0.919 0.000 0.353 12 E C -2.226 173.925 176.600 -0.749 0.000 1.131 12 E CA 0.525 56.471 56.400 -0.756 0.000 0.851 12 E CB 0.599 30.135 29.700 -0.272 0.000 1.500 12 E HN 0.288 8.149 8.360 -0.831 0.000 0.384 13 A N 2.627 124.810 122.820 -1.062 0.000 2.111 13 A HA -0.017 3.901 4.320 -0.669 0.000 0.228 13 A C -0.701 176.548 177.584 -0.558 0.000 2.878 13 A CA 0.412 52.034 52.037 -0.693 0.000 1.930 13 A CB -0.988 17.768 19.000 -0.406 0.000 0.224 13 A HN 0.264 7.393 8.150 -1.701 0.000 0.816 14 H N -3.974 114.723 119.070 -0.621 0.000 5.009 14 H HA -0.529 4.198 4.556 0.285 0.000 0.059 14 H C 0.451 175.868 175.328 0.149 0.000 0.567 14 H CA 2.404 58.415 56.048 -0.062 0.000 0.993 14 H CB -1.388 28.369 29.762 -0.009 0.000 0.557 14 H HN 0.562 7.989 8.280 -1.420 0.000 0.791 15 N N 0.737 119.500 118.700 0.105 0.000 2.292 15 N HA -0.159 4.662 4.740 0.136 0.000 0.242 15 N C 0.914 176.537 175.510 0.188 0.000 1.243 15 N CA 0.519 53.631 53.050 0.104 0.000 0.851 15 N CB 0.481 38.970 38.487 0.003 0.000 1.093 15 N HN -0.084 8.240 8.380 0.026 0.072 0.450 16 K N 2.086 122.589 120.400 0.171 0.000 2.113 16 K HA -0.332 4.078 4.320 0.150 0.000 0.224 16 K C -0.466 176.279 176.600 0.242 0.000 0.975 16 K CA 2.867 59.251 56.287 0.161 0.000 0.973 16 K CB -0.349 32.194 32.500 0.072 0.000 0.867 16 K HN 0.366 8.689 8.250 0.122 0.000 0.470 17 K N -3.548 116.936 120.400 0.139 0.000 3.350 17 K HA 0.220 4.741 4.320 0.255 -0.048 0.181 17 K C -1.688 174.876 176.600 -0.061 0.000 1.064 17 K CA -0.986 55.364 56.287 0.105 0.000 0.839 17 K CB -0.953 31.574 32.500 0.045 0.000 0.819 17 K HN -0.488 7.801 8.250 0.065 0.000 0.523 18 A N 0.729 123.444 122.820 -0.174 0.000 5.865 18 A HA -0.280 3.772 4.320 -0.446 0.000 0.441 18 A C -0.454 176.980 177.584 -0.251 0.000 1.559 18 A CA 1.010 52.837 52.037 -0.350 0.000 0.547 18 A CB -0.542 18.159 19.000 -0.499 0.000 2.441 18 A HN -0.039 8.036 8.150 -0.125 0.000 0.448 19 S N -0.883 114.651 115.700 -0.277 0.000 2.503 19 S HA -0.049 4.343 4.470 -0.130 0.000 0.215 19 S C 0.014 174.512 174.600 -0.171 0.000 1.003 19 S CA 1.330 59.423 58.200 -0.177 0.000 0.910 19 S CB 0.703 63.819 63.200 -0.140 0.000 0.790 19 S HN 0.535 8.635 8.310 -0.350 0.000 0.514 20 S N 1.792 117.321 115.700 -0.284 0.000 2.634 20 S HA 0.308 4.728 4.470 -0.084 0.000 0.296 20 S C -1.696 172.759 174.600 -0.242 0.000 1.104 20 S CA -0.310 57.780 58.200 -0.184 0.000 0.920 20 S CB 2.411 65.592 63.200 -0.032 0.000 1.111 20 S HN -0.577 7.462 8.310 -0.452 0.000 0.493 21 R N -1.523 118.981 120.500 0.006 0.000 2.648 21 R HA 0.269 4.645 4.340 0.060 0.000 0.341 21 R C -0.620 175.714 176.300 0.057 0.000 1.154 21 R CA -0.827 55.293 56.100 0.035 0.000 1.228 21 R CB 0.096 30.391 30.300 -0.008 0.000 1.311 21 R HN 0.147 8.449 8.270 0.053 0.000 0.659 22 S N 2.217 118.000 115.700 0.139 0.000 2.586 22 S HA 0.084 4.598 4.470 0.073 0.000 0.274 22 S C -0.853 173.661 174.600 -0.142 0.000 1.281 22 S CA -0.137 58.079 58.200 0.027 0.000 1.035 22 S CB 1.186 64.415 63.200 0.048 0.000 0.962 22 S HN -0.649 7.931 8.310 0.450 0.000 0.512 23 W N 3.686 124.974 121.300 -0.019 0.000 2.289 23 W HA 0.158 4.919 4.660 -0.053 -0.133 0.342 23 W C -0.320 176.177 176.519 -0.038 0.000 0.958 23 W CA -0.686 56.640 57.345 -0.032 0.000 1.492 23 W CB 0.243 29.699 29.460 -0.006 0.000 1.336 23 W HN 0.296 8.610 8.180 0.224 0.000 0.371 24 H N 5.097 124.184 119.070 0.027 0.000 2.562 24 H HA 0.144 4.734 4.556 0.057 0.000 0.314 24 H C -1.195 174.191 175.328 0.096 0.000 1.079 24 H CA -0.460 55.594 56.048 0.010 0.000 1.349 24 H CB 3.182 32.844 29.762 -0.166 0.000 1.432 24 H HN 0.613 8.901 8.280 0.013 0.000 0.479 25 N N 7.755 126.651 118.700 0.327 0.000 2.482 25 N HA 0.023 5.074 4.740 0.299 -0.132 0.242 25 N C -1.616 174.174 175.510 0.466 0.000 1.100 25 N CA 0.130 53.373 53.050 0.320 0.000 0.946 25 N CB -0.225 38.360 38.487 0.164 0.000 1.227 25 N HN 0.419 8.895 8.380 0.160 0.000 0.508 26 V N 4.767 124.930 119.914 0.414 0.000 3.019 26 V HA 0.177 4.513 4.120 0.360 0.000 0.317 26 V C -2.781 173.531 176.094 0.364 0.000 1.094 26 V CA -2.880 59.639 62.300 0.364 0.000 1.000 26 V CB 4.171 36.113 31.823 0.198 0.000 1.060 26 V HN 0.192 8.588 8.190 0.343 0.000 0.443 27 Y N 6.227 126.563 120.300 0.059 0.000 2.367 27 Y HA 0.232 4.713 4.550 -0.327 -0.127 0.342 27 Y C -1.389 174.502 175.900 -0.015 0.000 0.979 27 Y CA -0.996 56.983 58.100 -0.202 0.000 1.161 27 Y CB 1.082 39.263 38.460 -0.465 0.000 1.155 27 Y HN 0.509 8.934 8.280 0.242 0.000 0.503 28 C N 8.417 127.529 119.300 -0.314 0.000 2.307 28 C HA 0.584 5.091 4.460 -0.228 -0.184 0.340 28 C C -1.493 173.380 174.990 -0.196 0.000 1.275 28 C CA -1.775 57.088 59.018 -0.259 0.000 1.811 28 C CB 0.612 28.099 27.740 -0.422 0.000 2.372 28 C HN 0.802 8.746 8.230 -0.478 0.000 0.531 29 V N 6.248 126.114 119.914 -0.080 0.000 2.378 29 V HA 0.222 4.349 4.120 0.011 0.000 0.288 29 V C -1.083 175.000 176.094 -0.018 0.000 1.016 29 V CA -1.123 61.191 62.300 0.023 0.000 0.840 29 V CB 1.117 33.043 31.823 0.172 0.000 0.994 29 V HN 0.842 8.941 8.190 -0.151 0.000 0.431 30 I N 8.901 129.476 120.570 0.009 0.000 2.575 30 I HA -0.051 4.102 4.170 -0.029 0.000 0.285 30 I C -0.663 175.448 176.117 -0.009 0.000 1.085 30 I CA 0.599 61.897 61.300 -0.003 0.000 1.403 30 I CB 0.619 38.630 38.000 0.018 0.000 1.409 30 I HN 0.257 8.481 8.210 0.024 0.000 0.557 31 N N 5.086 123.780 118.700 -0.011 0.000 2.774 31 N HA 0.174 4.912 4.740 -0.003 0.000 0.264 31 N C -1.529 173.981 175.510 -0.001 0.000 1.415 31 N CA -2.016 51.032 53.050 -0.003 0.000 0.815 31 N CB 2.916 41.407 38.487 0.007 0.000 1.514 31 N HN 0.479 8.848 8.380 -0.018 0.000 0.523 32 N N 0.744 119.446 118.700 0.003 0.000 2.396 32 N HA -0.234 4.508 4.740 0.002 0.000 0.287 32 N C 0.225 175.741 175.510 0.011 0.000 1.316 32 N CA 1.029 54.082 53.050 0.005 0.000 0.972 32 N CB -1.293 37.197 38.487 0.005 0.000 1.341 32 N HN 0.359 8.741 8.380 0.003 0.000 0.487 33 Q N -2.326 117.482 119.800 0.013 0.000 2.481 33 Q HA -0.396 3.960 4.340 0.026 0.000 0.272 33 Q C -1.520 174.495 176.000 0.026 0.000 1.157 33 Q CA 1.806 57.623 55.803 0.023 0.000 0.935 33 Q CB -1.936 26.817 28.738 0.024 0.000 1.338 33 Q HN 0.181 8.457 8.270 0.010 0.000 0.494 34 E N -4.182 116.026 120.200 0.014 0.000 2.430 34 E HA 0.802 5.367 4.350 0.019 -0.204 0.279 34 E C -2.466 174.113 176.600 -0.036 0.000 1.003 34 E CA -1.050 55.352 56.400 0.004 0.000 0.801 34 E CB 5.306 35.012 29.700 0.010 0.000 1.313 34 E HN -0.356 7.887 8.360 0.008 0.121 0.459 35 M N -2.088 117.454 119.600 -0.096 0.000 2.371 35 M HA 0.858 5.413 4.480 -0.170 -0.177 0.287 35 M C -2.084 173.982 176.300 -0.391 0.000 1.149 35 M CA -1.419 53.734 55.300 -0.244 0.000 0.929 35 M CB 4.796 37.197 32.600 -0.332 0.000 1.683 35 M HN 1.029 9.172 8.290 -0.072 0.104 0.470 36 G N 0.308 108.895 108.800 -0.355 0.000 2.372 36 G HA2 0.626 4.596 3.960 -0.365 0.000 0.323 36 G HA3 0.626 4.608 3.960 0.037 0.000 0.323 36 G C -2.614 171.949 174.900 -0.561 0.000 1.152 36 G CA -1.388 43.511 45.100 -0.335 0.000 0.906 36 G HN 0.969 8.998 8.290 -0.237 0.118 0.460 37 F N 4.704 124.431 119.950 -0.372 0.000 2.308 37 F HA 0.610 5.231 4.527 -0.107 -0.158 0.370 37 F C -0.804 174.766 175.800 -0.384 0.000 1.100 37 F CA -1.075 56.771 58.000 -0.257 0.000 1.108 37 F CB 0.394 39.270 39.000 -0.207 0.000 1.293 37 F HN -0.209 7.822 8.300 -0.448 0.000 0.478 38 Y N 1.463 121.896 120.300 0.221 0.000 2.686 38 Y HA 0.264 4.932 4.550 0.196 0.000 0.330 38 Y C 0.250 176.037 175.900 -0.188 0.000 1.082 38 Y CA -1.285 56.875 58.100 0.100 0.000 1.158 38 Y CB 3.396 41.881 38.460 0.041 0.000 1.333 38 Y HN 0.836 9.303 8.280 0.313 0.000 0.519 39 K N -0.357 119.889 120.400 -0.257 0.000 2.062 39 K HA -0.266 3.249 4.320 -1.342 0.000 0.205 39 K C -0.841 175.661 176.600 -0.163 0.000 1.051 39 K CA 2.651 58.561 56.287 -0.628 0.000 0.941 39 K CB 0.792 33.043 32.500 -0.414 0.000 0.719 39 K HN 0.006 8.268 8.250 0.019 0.000 0.440 40 D N -8.060 112.169 120.400 -0.285 0.000 2.851 40 D HA -0.049 3.993 4.640 -0.996 0.000 0.339 40 D C -1.309 174.216 176.300 -1.292 0.000 1.347 40 D CA -0.625 52.972 54.000 -0.672 0.000 0.888 40 D CB 1.042 41.775 40.800 -0.111 0.000 1.431 40 D HN -0.953 7.267 8.370 -0.250 0.000 0.509 41 A N -2.364 119.622 122.820 -1.390 0.000 1.933 41 A HA -0.215 3.374 4.320 -1.219 0.000 0.218 41 A C 2.170 179.472 177.584 -0.470 0.000 1.175 41 A CA 3.437 54.904 52.037 -0.951 0.000 0.628 41 A CB -0.089 18.653 19.000 -0.429 0.000 0.814 41 A HN 0.459 7.999 8.150 -1.018 0.000 0.444 42 K N -3.318 116.883 120.400 -0.333 0.000 2.062 42 K HA -0.285 3.928 4.320 -0.177 0.000 0.205 42 K C 2.017 178.491 176.600 -0.211 0.000 1.051 42 K CA 3.140 59.304 56.287 -0.204 0.000 0.941 42 K CB -0.137 32.289 32.500 -0.122 0.000 0.719 42 K HN -0.142 8.212 8.250 -0.327 -0.300 0.440 43 S N -0.349 115.218 115.700 -0.222 0.000 2.382 43 S HA -0.301 4.121 4.470 -0.080 0.000 0.228 43 S C 1.685 176.087 174.600 -0.330 0.000 1.027 43 S CA 3.319 61.429 58.200 -0.150 0.000 0.991 43 S CB -0.276 62.890 63.200 -0.056 0.000 0.823 43 S HN -0.403 8.021 8.310 -0.253 -0.266 0.469 44 A N -0.337 122.153 122.820 -0.549 0.000 1.969 44 A HA -0.237 2.652 4.320 -2.386 0.000 0.218 44 A C 1.435 178.638 177.584 -0.635 0.000 1.169 44 A CA 2.415 53.830 52.037 -1.037 0.000 0.635 44 A CB -0.510 18.165 19.000 -0.540 0.000 0.810 44 A HN -0.185 7.668 8.150 -0.476 0.011 0.445 45 A N -1.663 120.939 122.820 -0.364 0.000 1.872 45 A HA -0.163 4.038 4.320 -0.199 0.000 0.214 45 A C 2.086 179.564 177.584 -0.178 0.000 1.187 45 A CA 2.452 54.355 52.037 -0.222 0.000 0.614 45 A CB -0.055 18.848 19.000 -0.160 0.000 0.826 45 A HN -0.343 7.504 8.150 -0.350 0.094 0.442 46 S N -2.050 113.553 115.700 -0.162 0.000 2.387 46 S HA -0.055 4.372 4.470 -0.071 0.000 0.226 46 S C 1.133 175.687 174.600 -0.077 0.000 1.026 46 S CA 1.078 59.222 58.200 -0.093 0.000 0.972 46 S CB 0.646 63.810 63.200 -0.061 0.000 0.814 46 S HN -0.125 8.075 8.310 -0.182 0.000 0.477 47 G N 1.043 109.767 108.800 -0.127 0.000 2.600 47 G HA2 -0.380 3.530 3.960 -0.084 0.000 0.251 47 G HA3 -0.380 3.589 3.960 0.015 0.000 0.251 47 G C -1.230 173.746 174.900 0.125 0.000 1.142 47 G CA -0.105 44.986 45.100 -0.015 0.000 0.994 47 G HN -0.490 7.666 8.290 -0.224 0.000 0.511 48 I N 1.489 122.163 120.570 0.173 0.000 2.336 48 I HA 0.238 4.499 4.170 0.152 0.000 0.292 48 I C -1.615 174.693 176.117 0.319 0.000 0.991 48 I CA -3.266 58.157 61.300 0.205 0.000 1.227 48 I CB 1.758 39.850 38.000 0.153 0.000 1.366 48 I HN -0.262 8.014 8.210 0.110 0.000 0.466 49 P HA 0.071 4.594 4.420 0.173 0.000 0.271 49 P C -1.375 176.052 177.300 0.212 0.000 1.380 49 P CA -0.547 62.664 63.100 0.184 0.000 0.992 49 P CB -0.416 31.349 31.700 0.108 0.000 1.230 50 Y N 4.530 124.896 120.300 0.110 0.000 2.516 50 Y HA -0.280 4.348 4.550 0.130 0.000 0.291 50 Y C -0.861 175.133 175.900 0.156 0.000 1.131 50 Y CA 1.011 59.185 58.100 0.122 0.000 1.281 50 Y CB 0.864 39.397 38.460 0.122 0.000 1.013 50 Y HN 0.120 8.593 8.280 0.322 0.000 0.554 51 H N -4.429 114.589 119.070 -0.086 0.000 3.015 51 H HA 0.187 4.602 4.556 -0.234 0.000 0.282 51 H C -1.077 174.200 175.328 -0.084 0.000 1.508 51 H CA -1.053 54.893 56.048 -0.171 0.000 1.209 51 H CB 2.931 32.562 29.762 -0.217 0.000 1.869 51 H HN -0.735 7.590 8.280 0.155 0.048 0.591 52 S N -0.036 115.555 115.700 -0.182 0.000 2.336 52 S HA -0.162 4.249 4.470 -0.099 0.000 0.214 52 S C 0.189 174.784 174.600 -0.008 0.000 1.032 52 S CA 0.998 59.132 58.200 -0.111 0.000 1.001 52 S CB 0.228 63.330 63.200 -0.163 0.000 0.953 52 S HN 0.112 8.139 8.310 -0.471 0.000 0.430 53 E N 1.878 122.099 120.200 0.035 0.000 2.001 53 E HA 0.118 4.499 4.350 0.052 0.000 0.279 53 E C -0.938 175.728 176.600 0.109 0.000 1.045 53 E CA -0.828 55.615 56.400 0.072 0.000 0.833 53 E CB -0.894 28.859 29.700 0.089 0.000 1.077 53 E HN 0.103 8.487 8.360 0.040 0.000 0.397 54 V N 2.648 122.596 119.914 0.057 0.000 2.374 54 V HA 0.152 4.273 4.120 0.001 0.000 0.241 54 V C -1.658 174.411 176.094 -0.041 0.000 1.034 54 V CA 1.067 63.351 62.300 -0.027 0.000 1.037 54 V CB -1.316 30.440 31.823 -0.111 0.000 0.682 54 V HN -0.166 8.050 8.190 0.043 0.000 0.463 55 P HA 0.277 4.791 4.420 -0.039 -0.118 0.273 55 P C -1.168 176.161 177.300 0.048 0.000 1.531 55 P CA -1.336 61.769 63.100 0.009 0.000 1.027 55 P CB -0.853 30.870 31.700 0.039 0.000 1.387 56 V N 5.086 125.033 119.914 0.055 0.000 2.743 56 V HA 0.173 4.377 4.120 0.140 0.000 0.301 56 V C -0.233 175.913 176.094 0.087 0.000 1.057 56 V CA -1.603 60.776 62.300 0.132 0.000 1.006 56 V CB 2.450 34.452 31.823 0.299 0.000 1.024 56 V HN 0.573 8.748 8.190 -0.025 0.000 0.473 57 S N 2.061 117.827 115.700 0.111 0.000 2.523 57 S HA -0.021 4.598 4.470 0.063 -0.111 0.275 57 S C -0.702 173.960 174.600 0.102 0.000 1.281 57 S CA -0.088 58.164 58.200 0.088 0.000 1.050 57 S CB 0.469 63.720 63.200 0.084 0.000 0.937 57 S HN 0.185 8.576 8.310 0.135 0.000 0.492 58 L N 6.901 128.168 121.223 0.073 0.000 3.017 58 L HA 0.231 4.638 4.340 0.112 0.000 0.255 58 L C -1.370 175.539 176.870 0.065 0.000 1.247 58 L CA -1.354 53.534 54.840 0.079 0.000 1.038 58 L CB 0.628 42.718 42.059 0.052 0.000 1.380 58 L HN 0.552 8.738 8.230 0.054 0.076 0.548 59 K N 0.910 121.347 120.400 0.062 0.000 2.349 59 K HA -0.071 4.274 4.320 0.041 0.000 0.288 59 K C -0.587 176.044 176.600 0.051 0.000 1.058 59 K CA 0.357 56.673 56.287 0.049 0.000 0.953 59 K CB 0.280 32.806 32.500 0.044 0.000 0.997 59 K HN -0.854 7.354 8.250 0.068 0.082 0.477 60 E N 0.262 120.488 120.200 0.043 0.000 2.252 60 E HA -0.400 3.971 4.350 0.035 0.000 0.218 60 E C -1.694 174.938 176.600 0.053 0.000 1.253 60 E CA 0.494 56.918 56.400 0.040 0.000 0.705 60 E CB -2.074 27.645 29.700 0.032 0.000 1.172 60 E HN 0.528 8.910 8.360 0.038 0.000 0.369 61 A N -2.063 120.797 122.820 0.066 0.000 2.363 61 A HA 0.091 4.600 4.320 0.096 -0.131 0.270 61 A C -0.216 177.418 177.584 0.082 0.000 1.121 61 A CA -0.217 51.874 52.037 0.090 0.000 0.800 61 A CB 1.266 20.335 19.000 0.115 0.000 1.052 61 A HN -0.196 7.990 8.150 0.060 0.000 0.493 62 I N 2.105 122.728 120.570 0.088 0.000 2.359 62 I HA 0.202 4.411 4.170 0.065 0.000 0.294 62 I C -0.920 175.267 176.117 0.116 0.000 0.987 62 I CA -0.461 60.886 61.300 0.079 0.000 1.225 62 I CB 1.964 39.997 38.000 0.055 0.000 1.366 62 I HN 0.653 8.921 8.210 0.095 0.000 0.466 63 C N 7.736 127.103 119.300 0.111 0.000 2.547 63 C HA 0.718 5.510 4.460 0.218 -0.201 0.313 63 C C -1.244 173.824 174.990 0.129 0.000 1.191 63 C CA -1.981 57.132 59.018 0.157 0.000 1.474 63 C CB 2.259 30.080 27.740 0.134 0.000 2.081 63 C HN 0.555 8.834 8.230 0.082 0.000 0.476 64 E N 6.023 126.323 120.200 0.167 0.000 2.312 64 E HA 0.289 4.701 4.350 0.102 0.000 0.267 64 E C -1.657 175.053 176.600 0.183 0.000 0.894 64 E CA -1.956 54.523 56.400 0.132 0.000 0.773 64 E CB 3.546 33.302 29.700 0.094 0.000 1.241 64 E HN 0.609 8.996 8.360 0.226 0.109 0.432 65 V N 0.538 120.540 119.914 0.146 0.000 2.481 65 V HA 0.032 4.306 4.120 0.256 0.000 0.286 65 V C -0.328 175.852 176.094 0.142 0.000 1.042 65 V CA -0.840 61.564 62.300 0.174 0.000 0.928 65 V CB 0.750 32.653 31.823 0.133 0.000 0.986 65 V HN 0.296 8.551 8.190 0.109 0.000 0.462 66 A N 7.702 130.621 122.820 0.164 0.000 2.978 66 A HA 0.414 4.800 4.320 0.110 0.000 0.341 66 A C -1.164 176.500 177.584 0.133 0.000 1.105 66 A CA -0.905 51.210 52.037 0.129 0.000 0.819 66 A CB 0.166 19.218 19.000 0.087 0.000 1.080 66 A HN 0.930 9.126 8.150 0.222 0.088 0.476 67 L N 1.511 122.791 121.223 0.095 0.000 2.551 67 L HA 0.021 4.472 4.340 0.013 -0.103 0.228 67 L C -0.613 176.258 176.870 0.003 0.000 1.153 67 L CA 1.484 56.343 54.840 0.033 0.000 0.851 67 L CB 0.383 42.458 42.059 0.026 0.000 0.959 67 L HN 0.337 8.622 8.230 0.092 0.000 0.451 68 D N -3.990 116.448 120.400 0.063 0.000 2.584 68 D HA 0.020 4.672 4.640 0.020 0.000 0.238 68 D C -1.417 174.966 176.300 0.138 0.000 1.302 68 D CA 0.144 54.178 54.000 0.057 0.000 0.884 68 D CB -0.132 40.685 40.800 0.028 0.000 1.456 68 D HN -0.592 7.769 8.370 0.100 0.069 0.528 69 Y N 6.079 126.387 120.300 0.015 0.000 2.921 69 Y HA 0.153 4.733 4.550 0.049 0.000 0.346 69 Y C -0.973 174.945 175.900 0.029 0.000 1.182 69 Y CA -2.183 55.944 58.100 0.044 0.000 1.319 69 Y CB -0.453 38.062 38.460 0.090 0.000 1.403 69 Y HN 0.434 8.829 8.280 0.191 0.000 0.554 70 K N 2.805 123.105 120.400 -0.166 0.000 4.777 70 K HA -0.459 3.785 4.320 -0.127 0.000 0.247 70 K C 0.000 176.507 176.600 -0.155 0.000 0.718 70 K CA 2.699 58.861 56.287 -0.208 0.000 0.778 70 K CB -1.984 30.303 32.500 -0.355 0.000 0.780 70 K HN -0.310 7.872 8.250 -0.039 0.044 0.811 71 K N -0.507 119.775 120.400 -0.197 0.000 2.367 71 K HA 0.013 4.268 4.320 -0.109 0.000 0.194 71 K C -0.056 176.456 176.600 -0.146 0.000 1.027 71 K CA 0.120 56.319 56.287 -0.147 0.000 1.075 71 K CB 0.693 33.105 32.500 -0.148 0.000 0.845 71 K HN 0.056 8.139 8.250 -0.280 0.000 0.529 72 K N 1.266 121.581 120.400 -0.142 0.000 2.185 72 K HA 0.226 4.462 4.320 -0.141 0.000 0.269 72 K C -0.774 175.819 176.600 -0.012 0.000 0.987 72 K CA -0.733 55.496 56.287 -0.097 0.000 0.865 72 K CB 1.200 33.651 32.500 -0.082 0.000 1.090 72 K HN -0.400 7.592 8.250 -0.168 0.157 0.450 73 K N 1.852 122.231 120.400 -0.036 0.000 2.118 73 K HA -0.027 4.227 4.320 -0.110 0.000 0.214 73 K C 0.817 177.336 176.600 -0.136 0.000 1.023 73 K CA 1.385 57.596 56.287 -0.127 0.000 0.948 73 K CB 0.646 33.013 32.500 -0.222 0.000 0.851 73 K HN 0.424 8.656 8.250 -0.030 0.000 0.455 74 H N -0.341 118.785 119.070 0.092 0.000 2.982 74 H HA 0.047 4.695 4.556 0.153 0.000 0.261 74 H C -1.864 173.579 175.328 0.191 0.000 1.603 74 H CA -0.170 55.965 56.048 0.146 0.000 1.398 74 H CB -2.023 27.826 29.762 0.146 0.000 1.693 74 H HN 0.077 8.433 8.280 0.127 0.000 0.535 75 V N 2.732 122.803 119.914 0.262 0.000 2.960 75 V HA 0.773 5.193 4.120 0.209 -0.174 0.315 75 V C -1.635 174.646 176.094 0.312 0.000 1.087 75 V CA -1.811 60.629 62.300 0.232 0.000 0.982 75 V CB 3.507 35.442 31.823 0.187 0.000 1.039 75 V HN -0.124 8.158 8.190 0.204 0.030 0.437 76 F N -0.482 119.577 119.950 0.181 0.000 2.581 76 F HA 0.681 5.355 4.527 0.112 -0.080 0.311 76 F C -2.585 173.301 175.800 0.144 0.000 1.113 76 F CA -2.593 55.498 58.000 0.151 0.000 0.935 76 F CB 3.698 42.800 39.000 0.169 0.000 1.232 76 F HN 0.930 9.009 8.300 -0.195 0.103 0.445 77 K N 4.798 125.328 120.400 0.217 0.000 2.267 77 K HA 0.291 4.723 4.320 -0.007 -0.116 0.282 77 K C -1.768 174.973 176.600 0.235 0.000 1.078 77 K CA -1.386 54.964 56.287 0.104 0.000 0.903 77 K CB 0.251 32.767 32.500 0.027 0.000 1.111 77 K HN 0.659 8.955 8.250 0.246 0.101 0.475 78 L N 7.782 129.170 121.223 0.275 0.000 2.305 78 L HA 0.679 5.392 4.340 0.336 -0.170 0.284 78 L C -2.300 174.719 176.870 0.248 0.000 1.013 78 L CA -1.275 53.788 54.840 0.370 0.000 0.819 78 L CB 3.046 45.495 42.059 0.650 0.000 1.227 78 L HN 0.604 8.942 8.230 0.179 0.000 0.417 79 R N 7.353 127.958 120.500 0.175 0.000 2.393 79 R HA 0.524 5.037 4.340 0.083 -0.123 0.315 79 R C -1.701 174.675 176.300 0.126 0.000 0.952 79 R CA -1.863 54.300 56.100 0.104 0.000 0.842 79 R CB 2.853 33.172 30.300 0.032 0.000 1.163 79 R HN 0.981 9.355 8.270 0.173 0.000 0.450 80 L N 5.505 126.815 121.223 0.146 0.000 2.439 80 L HA 0.314 4.743 4.340 0.149 0.000 0.261 80 L C -0.207 176.718 176.870 0.091 0.000 1.153 80 L CA -0.575 54.354 54.840 0.149 0.000 0.808 80 L CB 0.760 42.945 42.059 0.210 0.000 1.126 80 L HN 0.130 8.445 8.230 0.141 0.000 0.460 81 S N -0.516 115.232 115.700 0.080 0.000 2.871 81 S HA -0.056 4.434 4.470 0.034 0.000 0.254 81 S C -0.786 173.850 174.600 0.060 0.000 1.088 81 S CA 0.078 58.309 58.200 0.053 0.000 1.166 81 S CB -0.812 62.415 63.200 0.045 0.000 0.826 81 S HN 0.338 8.702 8.310 0.090 0.000 0.471 82 D N -0.710 119.739 120.400 0.082 0.000 2.620 82 D HA 0.184 4.875 4.640 0.086 0.000 0.260 82 D C 0.689 177.068 176.300 0.130 0.000 1.367 82 D CA -0.847 53.215 54.000 0.103 0.000 0.805 82 D CB 1.061 41.937 40.800 0.128 0.000 1.096 82 D HN -0.496 7.767 8.370 0.089 0.160 0.488 83 G N 1.067 109.912 108.800 0.075 0.000 2.550 83 G HA2 -0.505 3.367 3.960 -0.147 0.000 0.233 83 G HA3 -0.505 3.533 3.960 0.130 0.000 0.233 83 G C -0.212 174.781 174.900 0.155 0.000 1.170 83 G CA 0.615 45.734 45.100 0.031 0.000 0.693 83 G HN -0.278 7.969 8.290 0.036 0.064 0.512 84 N N 5.122 123.979 118.700 0.262 0.000 2.292 84 N HA -0.275 4.586 4.740 0.202 0.000 0.258 84 N C -1.622 173.795 175.510 -0.156 0.000 1.261 84 N CA 1.570 54.666 53.050 0.076 0.000 0.845 84 N CB 0.239 38.747 38.487 0.034 0.000 1.064 84 N HN -0.268 8.134 8.380 0.238 0.121 0.471 85 E N 2.724 122.713 120.200 -0.353 0.000 2.199 85 E HA 0.495 4.731 4.350 -0.190 0.000 0.265 85 E C -1.391 174.830 176.600 -0.632 0.000 0.882 85 E CA -0.998 55.206 56.400 -0.327 0.000 0.759 85 E CB 3.565 33.200 29.700 -0.107 0.000 1.148 85 E HN -0.310 7.870 8.360 -0.299 0.000 0.412 86 Y N 1.185 121.416 120.300 -0.114 0.000 2.581 86 Y HA 0.651 5.138 4.550 -0.368 -0.157 0.345 86 Y C -1.534 174.091 175.900 -0.458 0.000 1.036 86 Y CA -1.774 56.104 58.100 -0.369 0.000 1.042 86 Y CB 4.528 42.640 38.460 -0.580 0.000 1.289 86 Y HN 0.731 8.970 8.280 -0.069 0.000 0.471 87 L N -1.551 119.382 121.223 -0.484 0.000 2.305 87 L HA 0.413 4.691 4.340 -0.324 -0.132 0.284 87 L C -1.258 175.237 176.870 -0.625 0.000 1.013 87 L CA -0.813 53.749 54.840 -0.463 0.000 0.819 87 L CB 1.566 43.377 42.059 -0.412 0.000 1.227 87 L HN 0.909 8.697 8.230 -0.551 0.112 0.417 88 F N 3.109 122.746 119.950 -0.521 0.000 2.426 88 F HA 0.789 5.390 4.527 -0.289 -0.247 0.348 88 F C -1.020 174.465 175.800 -0.525 0.000 1.124 88 F CA -1.850 55.731 58.000 -0.698 0.000 1.008 88 F CB 2.579 40.716 39.000 -1.438 0.000 1.139 88 F HN 1.034 8.991 8.300 -0.571 0.000 0.452 89 Q N 5.339 125.216 119.800 0.127 0.000 2.314 89 Q HA 0.530 5.091 4.340 0.126 -0.145 0.259 89 Q C -1.842 174.253 176.000 0.157 0.000 0.951 89 Q CA -1.443 54.428 55.803 0.113 0.000 0.909 89 Q CB 3.192 31.887 28.738 -0.071 0.000 1.236 89 Q HN 0.551 8.886 8.270 0.291 0.110 0.444 90 A N 7.199 130.171 122.820 0.252 0.000 2.256 90 A HA 0.239 4.712 4.320 0.255 0.000 0.318 90 A C -1.163 176.534 177.584 0.187 0.000 1.103 90 A CA -1.420 50.783 52.037 0.276 0.000 0.860 90 A CB 2.180 21.419 19.000 0.398 0.000 1.182 90 A HN 0.948 9.281 8.150 0.305 0.000 0.501 91 K N -3.591 116.893 120.400 0.140 0.000 2.243 91 K HA -0.076 4.286 4.320 0.071 0.000 0.201 91 K C 0.361 176.906 176.600 -0.092 0.000 1.051 91 K CA 1.581 57.903 56.287 0.058 0.000 0.970 91 K CB 0.946 33.488 32.500 0.069 0.000 0.755 91 K HN 0.784 9.588 8.250 0.190 -0.441 0.465 92 D N -2.799 117.492 120.400 -0.182 0.000 2.596 92 D HA 0.258 4.316 4.640 -0.971 0.000 0.262 92 D C -1.375 174.699 176.300 -0.377 0.000 1.210 92 D CA -0.898 52.816 54.000 -0.477 0.000 0.873 92 D CB 2.568 43.247 40.800 -0.202 0.000 1.408 92 D HN -0.928 7.425 8.370 -0.027 0.000 0.441 93 D N 0.689 120.874 120.400 -0.358 0.000 2.117 93 D HA -0.317 4.419 4.640 0.159 0.000 0.197 93 D C 1.413 177.725 176.300 0.019 0.000 0.987 93 D CA 3.435 57.442 54.000 0.011 0.000 0.829 93 D CB 0.514 41.380 40.800 0.110 0.000 0.961 93 D HN 0.342 8.437 8.370 -0.457 0.000 0.460 94 E N -1.525 118.663 120.200 -0.020 0.000 2.118 94 E HA -0.415 3.927 4.350 -0.013 0.000 0.195 94 E C 2.248 178.838 176.600 -0.017 0.000 0.992 94 E CA 3.554 59.943 56.400 -0.018 0.000 0.804 94 E CB -0.363 29.320 29.700 -0.029 0.000 0.741 94 E HN -0.372 8.129 8.360 -0.050 -0.172 0.458 95 E N 0.202 120.411 120.200 0.014 0.000 2.046 95 E HA -0.225 4.101 4.350 -0.040 0.000 0.190 95 E C 2.162 178.882 176.600 0.200 0.000 0.982 95 E CA 2.744 59.188 56.400 0.074 0.000 0.800 95 E CB -0.350 29.454 29.700 0.172 0.000 0.756 95 E HN -0.042 8.306 8.360 -0.002 0.011 0.449 96 M N 0.558 120.295 119.600 0.228 0.000 2.080 96 M HA -0.422 4.275 4.480 0.361 0.000 0.260 96 M C 1.505 177.832 176.300 0.046 0.000 1.068 96 M CA 3.632 59.072 55.300 0.233 0.000 1.109 96 M CB -0.312 32.451 32.600 0.271 0.000 1.342 96 M HN -0.042 8.346 8.290 0.163 0.000 0.405 97 N N -1.111 117.606 118.700 0.029 0.000 2.104 97 N HA -0.340 4.381 4.740 -0.031 0.000 0.190 97 N C 2.038 177.509 175.510 -0.064 0.000 1.024 97 N CA 3.895 56.932 53.050 -0.021 0.000 0.853 97 N CB 0.327 38.810 38.487 -0.006 0.000 1.008 97 N HN 0.392 8.696 8.380 0.055 0.109 0.424 98 T N 3.294 117.795 114.554 -0.089 0.000 2.746 98 T HA -0.247 4.152 4.350 -0.151 -0.139 0.267 98 T C 1.947 176.518 174.700 -0.215 0.000 1.039 98 T CA 5.139 67.131 62.100 -0.180 0.000 1.142 98 T CB -0.324 68.386 68.868 -0.263 0.000 0.866 98 T HN -0.271 7.931 8.240 -0.063 0.000 0.444 99 W N 0.816 122.007 121.300 -0.182 0.000 2.354 99 W HA -0.334 4.214 4.660 -0.186 0.000 0.315 99 W C 2.136 178.449 176.519 -0.343 0.000 1.206 99 W CA 3.577 60.769 57.345 -0.256 0.000 1.290 99 W CB -0.040 29.248 29.460 -0.286 0.000 1.152 99 W HN 0.044 8.215 8.180 -0.015 0.000 0.489 100 I N -1.371 119.077 120.570 -0.203 0.000 2.226 100 I HA -0.653 3.357 4.170 -0.267 0.000 0.245 100 I C 2.541 178.600 176.117 -0.097 0.000 1.100 100 I CA 4.318 65.481 61.300 -0.228 0.000 1.374 100 I CB -0.423 37.430 38.000 -0.244 0.000 1.057 100 I HN 0.373 8.452 8.210 -0.217 0.000 0.413 101 Q N -0.508 119.241 119.800 -0.085 0.000 2.084 101 Q HA -0.407 3.903 4.340 -0.050 0.000 0.202 101 Q C 2.323 178.287 176.000 -0.060 0.000 0.978 101 Q CA 3.595 59.359 55.803 -0.065 0.000 0.844 101 Q CB -0.263 28.431 28.738 -0.072 0.000 0.898 101 Q HN 0.240 8.452 8.270 -0.097 0.000 0.426 102 A N -0.299 122.475 122.820 -0.075 0.000 1.877 102 A HA -0.213 4.063 4.320 -0.073 0.000 0.216 102 A C 2.669 180.241 177.584 -0.021 0.000 1.186 102 A CA 2.841 54.838 52.037 -0.067 0.000 0.620 102 A CB -0.505 18.427 19.000 -0.114 0.000 0.822 102 A HN -0.207 7.885 8.150 -0.095 0.000 0.443 103 I N -1.443 119.130 120.570 0.006 0.000 2.286 103 I HA -0.551 3.641 4.170 0.037 0.000 0.248 103 I C 2.089 178.216 176.117 0.016 0.000 1.115 103 I CA 3.909 65.226 61.300 0.027 0.000 1.392 103 I CB -0.035 37.990 38.000 0.042 0.000 1.065 103 I HN 0.172 8.384 8.210 0.004 0.000 0.418 104 S N -0.339 115.360 115.700 -0.001 0.000 2.474 104 S HA -0.117 4.361 4.470 0.013 0.000 0.235 104 S C 0.751 175.350 174.600 -0.001 0.000 0.997 104 S CA 2.910 61.111 58.200 0.001 0.000 0.949 104 S CB -0.081 63.114 63.200 -0.009 0.000 0.766 104 S HN 0.307 8.415 8.310 -0.017 0.193 0.517 105 S N 0.054 115.748 115.700 -0.009 0.000 2.603 105 S HA -0.021 4.443 4.470 -0.010 0.000 0.220 105 S C -0.714 173.884 174.600 -0.004 0.000 0.967 105 S CA 0.214 58.407 58.200 -0.011 0.000 0.920 105 S CB 0.178 63.364 63.200 -0.023 0.000 0.773 105 S HN -0.556 7.573 8.310 -0.013 0.173 0.529 106 A N 0.000 122.823 122.820 0.005 0.000 2.254 106 A HA 0.000 4.324 4.320 0.007 0.000 0.244 106 A CA 0.000 52.044 52.037 0.012 0.000 0.836 106 A CB 0.000 19.012 19.000 0.020 0.000 0.831 106 A HN 0.000 7.972 8.150 0.008 0.183 0.486