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 1sqr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRIKGVVLSY RRSKENQHNN VMIIKPLDVN SREEASKLIG RLVLWKSPSG DATA SEQUENCE KILKGKIVRV HGTKGAVRAR FEKGLPGQAL GDYVEIV 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 4.490 4.480 0.017 0.000 0.227 1 M C 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 R N 0.580 121.095 120.500 0.026 0.000 2.541 2 R HA 0.122 4.484 4.340 0.037 0.000 0.263 2 R C -0.816 175.508 176.300 0.041 0.000 1.112 2 R CA -0.346 55.775 56.100 0.035 0.000 1.170 2 R CB 0.609 30.930 30.300 0.036 0.000 1.167 2 R HN -0.103 8.181 8.270 0.023 0.000 0.582 3 I N -0.901 119.702 120.570 0.054 0.000 3.102 3 I HA 0.222 4.425 4.170 0.055 0.000 0.310 3 I C -1.866 174.301 176.117 0.085 0.000 1.246 3 I CA -1.367 59.969 61.300 0.061 0.000 0.979 3 I CB 2.990 41.023 38.000 0.054 0.000 1.267 3 I HN 0.121 8.367 8.210 0.061 0.000 0.451 4 K N 0.437 120.893 120.400 0.094 0.000 2.399 4 K HA 1.075 5.658 4.320 0.148 -0.174 0.260 4 K C -1.044 175.626 176.600 0.117 0.000 1.049 4 K CA -1.686 54.681 56.287 0.135 0.000 0.890 4 K CB 4.220 36.821 32.500 0.168 0.000 1.430 4 K HN 0.082 8.380 8.250 0.080 0.000 0.459 5 G N -2.741 106.137 108.800 0.130 0.000 2.488 5 G HA2 0.514 4.575 3.960 0.032 0.000 0.301 5 G HA3 0.514 4.477 3.960 0.005 0.000 0.301 5 G C -2.617 172.218 174.900 -0.109 0.000 1.339 5 G CA 0.448 45.565 45.100 0.027 0.000 0.803 5 G HN -0.126 8.286 8.290 0.202 0.000 0.482 6 V N -0.471 119.314 119.914 -0.216 0.000 2.668 6 V HA 0.187 3.957 4.120 -0.582 0.000 0.304 6 V C -0.871 175.052 176.094 -0.284 0.000 1.071 6 V CA -0.976 61.077 62.300 -0.412 0.000 0.894 6 V CB 3.925 35.459 31.823 -0.482 0.000 1.008 6 V HN 0.389 8.377 8.190 -0.139 0.118 0.425 7 V N 5.507 125.229 119.914 -0.321 0.000 2.999 7 V HA -0.220 3.770 4.120 -0.217 0.000 0.307 7 V C -0.449 175.536 176.094 -0.182 0.000 1.084 7 V CA 1.711 63.858 62.300 -0.255 0.000 1.155 7 V CB -0.005 31.624 31.823 -0.324 0.000 0.975 7 V HN 0.264 8.215 8.190 -0.397 0.000 0.490 8 L N 6.161 127.310 121.223 -0.125 0.000 2.488 8 L HA 0.202 4.485 4.340 -0.095 0.000 0.186 8 L C 0.441 177.270 176.870 -0.068 0.000 1.124 8 L CA 0.953 55.741 54.840 -0.087 0.000 0.838 8 L CB 1.293 43.316 42.059 -0.061 0.000 1.107 8 L HN -0.002 8.159 8.230 -0.115 0.000 0.494 9 S N -4.554 111.117 115.700 -0.047 0.000 2.570 9 S HA 0.116 4.572 4.470 -0.024 0.000 0.286 9 S C -2.308 172.308 174.600 0.026 0.000 1.143 9 S CA -0.185 58.000 58.200 -0.025 0.000 0.921 9 S CB 1.612 64.788 63.200 -0.040 0.000 1.108 9 S HN -0.635 7.649 8.310 -0.043 0.000 0.456 10 Y N 7.027 127.273 120.300 -0.091 0.000 2.342 10 Y HA 0.300 4.810 4.550 -0.067 0.000 0.338 10 Y C -1.395 174.475 175.900 -0.049 0.000 0.965 10 Y CA -1.009 57.044 58.100 -0.078 0.000 1.159 10 Y CB 1.386 39.778 38.460 -0.113 0.000 1.157 10 Y HN 0.218 8.551 8.280 0.088 0.000 0.486 11 R N 8.779 128.937 120.500 -0.571 0.000 2.216 11 R HA 0.161 4.219 4.340 -0.470 0.000 0.332 11 R C -0.783 174.985 176.300 -0.885 0.000 1.056 11 R CA -1.310 54.447 56.100 -0.571 0.000 0.901 11 R CB 0.561 30.706 30.300 -0.258 0.000 1.039 11 R HN 0.211 8.333 8.270 -0.247 0.000 0.456 12 R N 5.737 125.770 120.500 -0.778 0.000 4.017 12 R HA 0.097 4.164 4.340 -0.454 0.000 0.272 12 R C -0.886 175.305 176.300 -0.182 0.000 1.516 12 R CA -2.464 53.349 56.100 -0.479 0.000 1.519 12 R CB -2.036 28.101 30.300 -0.273 0.000 1.422 12 R HN 0.218 8.132 8.270 -0.593 0.000 0.719 13 S N 2.516 118.132 115.700 -0.140 0.000 3.074 13 S HA -0.257 4.172 4.470 -0.069 0.000 0.359 13 S C 0.371 174.954 174.600 -0.027 0.000 1.207 13 S CA 1.105 59.269 58.200 -0.061 0.000 1.061 13 S CB 0.648 63.836 63.200 -0.020 0.000 0.769 13 S HN -0.233 7.912 8.310 -0.175 0.060 0.512 14 K N 7.322 127.707 120.400 -0.025 0.000 1.973 14 K HA -0.223 4.094 4.320 -0.004 0.000 0.212 14 K C 0.523 177.123 176.600 0.000 0.000 1.047 14 K CA 1.815 58.096 56.287 -0.009 0.000 0.937 14 K CB 0.211 32.704 32.500 -0.012 0.000 0.721 14 K HN 0.137 8.366 8.250 -0.035 0.000 0.440 15 E N -0.785 119.414 120.200 -0.002 0.000 3.271 15 E HA -0.189 4.160 4.350 -0.001 0.000 0.332 15 E C -0.942 175.660 176.600 0.003 0.000 1.505 15 E CA -0.023 56.377 56.400 -0.001 0.000 1.676 15 E CB 0.224 29.922 29.700 -0.003 0.000 1.053 15 E HN 0.244 8.601 8.360 -0.005 0.000 0.687 16 N N -0.849 117.848 118.700 -0.005 0.000 2.664 16 N HA 0.074 4.818 4.740 0.006 0.000 0.268 16 N C -1.371 174.115 175.510 -0.040 0.000 1.222 16 N CA 0.829 53.874 53.050 -0.008 0.000 0.805 16 N CB 0.133 38.618 38.487 -0.003 0.000 1.399 16 N HN 0.201 8.573 8.380 -0.012 0.000 0.547 17 Q N 1.255 121.017 119.800 -0.063 0.000 1.882 17 Q HA 0.252 4.484 4.340 -0.180 0.000 0.188 17 Q C -0.668 175.094 176.000 -0.398 0.000 0.795 17 Q CA 0.531 56.217 55.803 -0.194 0.000 0.932 17 Q CB -0.433 28.195 28.738 -0.184 0.000 1.239 17 Q HN 0.362 8.621 8.270 -0.018 0.000 0.406 18 H N -1.991 117.080 119.070 0.001 0.000 3.254 18 H HA -0.053 4.505 4.556 0.002 0.000 0.229 18 H C -1.371 173.961 175.328 0.006 0.000 1.077 18 H CA 0.026 56.074 56.048 0.000 0.000 1.059 18 H CB 0.758 30.515 29.762 -0.008 0.000 1.365 18 H HN -0.233 8.058 8.280 0.017 0.000 0.764 19 N N -2.924 115.844 118.700 0.113 0.000 6.259 19 N HA -0.375 4.407 4.740 0.071 0.000 0.399 19 N C -1.604 173.959 175.510 0.088 0.000 1.019 19 N CA 0.874 53.977 53.050 0.088 0.000 2.057 19 N CB 0.456 38.994 38.487 0.085 0.000 0.704 19 N HN -0.188 8.239 8.380 0.077 0.000 0.552 20 N N -0.619 118.145 118.700 0.106 0.000 2.530 20 N HA -0.014 4.793 4.740 0.027 -0.051 0.273 20 N C -1.296 174.305 175.510 0.152 0.000 1.173 20 N CA 0.800 53.920 53.050 0.117 0.000 0.967 20 N CB 1.211 39.850 38.487 0.252 0.000 1.109 20 N HN 0.051 8.503 8.380 0.120 0.000 0.453 21 V N -0.249 119.718 119.914 0.088 0.000 2.769 21 V HA 0.281 4.472 4.120 0.119 0.000 0.312 21 V C -1.574 174.644 176.094 0.207 0.000 1.058 21 V CA -1.052 61.307 62.300 0.099 0.000 0.952 21 V CB 3.120 34.935 31.823 -0.013 0.000 1.019 21 V HN -0.197 7.980 8.190 -0.021 0.000 0.445 22 M N 3.826 123.553 119.600 0.213 0.000 2.224 22 M HA 0.390 5.034 4.480 0.273 0.000 0.281 22 M C -2.462 173.912 176.300 0.123 0.000 1.025 22 M CA -0.532 54.919 55.300 0.251 0.000 0.954 22 M CB 4.023 36.838 32.600 0.358 0.000 1.639 22 M HN 0.124 8.503 8.290 0.149 0.000 0.461 23 I N 5.126 125.731 120.570 0.058 0.000 2.353 23 I HA 0.397 4.581 4.170 0.023 0.000 0.293 23 I C -1.312 174.803 176.117 -0.003 0.000 0.992 23 I CA -2.667 58.642 61.300 0.016 0.000 1.268 23 I CB 0.315 38.307 38.000 -0.013 0.000 1.387 23 I HN 0.018 8.263 8.210 0.058 0.000 0.478 24 I N 6.179 126.751 120.570 0.003 0.000 2.785 24 I HA 0.233 4.362 4.170 -0.069 0.000 0.302 24 I C -2.150 173.952 176.117 -0.025 0.000 1.069 24 I CA -1.074 60.211 61.300 -0.026 0.000 1.045 24 I CB 4.360 42.363 38.000 0.006 0.000 1.236 24 I HN 0.109 8.331 8.210 0.021 0.000 0.429 25 K N 4.126 124.496 120.400 -0.050 0.000 2.664 25 K HA 0.530 4.840 4.320 -0.017 0.000 0.234 25 K C -2.731 173.848 176.600 -0.035 0.000 0.980 25 K CA -3.224 53.040 56.287 -0.038 0.000 0.996 25 K CB 2.937 35.406 32.500 -0.052 0.000 1.190 25 K HN 0.053 8.254 8.250 -0.081 0.000 0.479 26 P HA 0.023 4.450 4.420 0.011 0.000 0.276 26 P C -0.508 176.800 177.300 0.013 0.000 1.230 26 P CA -0.526 62.579 63.100 0.009 0.000 0.776 26 P CB 0.318 32.031 31.700 0.021 0.000 0.888 27 L N 2.789 124.029 121.223 0.029 0.000 2.229 27 L HA -0.483 3.878 4.340 0.036 0.000 0.250 27 L C 1.199 178.083 176.870 0.024 0.000 1.110 27 L CA 3.353 58.215 54.840 0.036 0.000 0.838 27 L CB -0.046 42.047 42.059 0.056 0.000 0.962 27 L HN 0.027 8.282 8.230 0.042 0.000 0.437 28 D N -5.083 115.332 120.400 0.025 0.000 2.397 28 D HA -0.134 4.515 4.640 0.016 0.000 0.262 28 D C 0.329 176.637 176.300 0.014 0.000 1.323 28 D CA 0.150 54.161 54.000 0.018 0.000 0.999 28 D CB 0.177 40.989 40.800 0.019 0.000 0.971 28 D HN -0.106 8.282 8.370 0.030 0.000 0.338 29 V N -2.862 117.061 119.914 0.015 0.000 5.479 29 V HA -0.369 3.758 4.120 0.013 0.000 0.289 29 V C -1.243 174.856 176.094 0.009 0.000 0.595 29 V CA 0.943 63.251 62.300 0.013 0.000 0.649 29 V CB -1.516 30.316 31.823 0.015 0.000 0.390 29 V HN 0.157 8.357 8.190 0.017 0.000 0.974 30 N N -1.627 117.078 118.700 0.008 0.000 3.091 30 N HA -0.008 4.978 4.740 0.004 -0.243 0.301 30 N C -1.092 174.420 175.510 0.003 0.000 1.325 30 N CA -0.793 52.261 53.050 0.005 0.000 1.143 30 N CB -0.238 38.252 38.487 0.006 0.000 1.450 30 N HN 0.011 8.396 8.380 0.009 0.001 0.542 31 S N -1.518 114.184 115.700 0.002 0.000 2.653 31 S HA 0.091 4.560 4.470 -0.001 0.000 0.268 31 S C -0.606 173.993 174.600 -0.002 0.000 1.153 31 S CA -0.428 57.772 58.200 0.000 0.000 1.036 31 S CB 2.582 65.784 63.200 0.002 0.000 1.103 31 S HN -0.491 7.729 8.310 0.004 0.092 0.466 32 R N 6.242 126.739 120.500 -0.006 0.000 2.185 32 R HA -0.349 4.150 4.340 -0.010 -0.165 0.247 32 R C 1.474 177.769 176.300 -0.008 0.000 1.159 32 R CA 3.313 59.407 56.100 -0.010 0.000 0.988 32 R CB -0.116 30.175 30.300 -0.015 0.000 0.871 32 R HN 0.718 8.984 8.270 -0.006 0.000 0.458 33 E N -1.976 118.221 120.200 -0.005 0.000 2.017 33 E HA -0.319 4.028 4.350 -0.005 0.000 0.193 33 E C 2.448 179.048 176.600 -0.001 0.000 0.997 33 E CA 3.830 60.228 56.400 -0.003 0.000 0.804 33 E CB -0.642 29.057 29.700 -0.002 0.000 0.757 33 E HN 0.415 8.739 8.360 -0.005 0.033 0.448 34 E N -0.678 119.523 120.200 0.002 0.000 2.051 34 E HA -0.282 4.071 4.350 0.005 0.000 0.192 34 E C 2.177 178.780 176.600 0.005 0.000 0.991 34 E CA 2.655 59.058 56.400 0.005 0.000 0.799 34 E CB -0.749 28.956 29.700 0.007 0.000 0.748 34 E HN -0.607 7.754 8.360 0.001 0.000 0.449 35 A N -0.605 122.218 122.820 0.004 0.000 1.849 35 A HA -0.340 3.986 4.320 0.010 0.000 0.217 35 A C 2.373 179.959 177.584 0.004 0.000 1.202 35 A CA 3.454 55.495 52.037 0.006 0.000 0.629 35 A CB -0.880 18.122 19.000 0.004 0.000 0.834 35 A HN 0.616 8.661 8.150 0.003 0.107 0.447 36 S N -1.635 114.063 115.700 -0.002 0.000 2.387 36 S HA -0.284 4.182 4.470 -0.006 0.000 0.230 36 S C 2.574 177.174 174.600 -0.001 0.000 1.035 36 S CA 3.210 61.407 58.200 -0.005 0.000 1.014 36 S CB -0.232 62.961 63.200 -0.011 0.000 0.836 36 S HN 0.087 8.273 8.310 -0.005 0.122 0.466 37 K N -0.848 119.552 120.400 0.000 0.000 2.362 37 K HA -0.214 4.107 4.320 0.001 0.000 0.200 37 K C 1.407 178.010 176.600 0.005 0.000 1.046 37 K CA 2.019 58.308 56.287 0.002 0.000 0.952 37 K CB 0.001 32.503 32.500 0.003 0.000 0.753 37 K HN -0.034 8.026 8.250 0.000 0.190 0.466 38 L N -3.819 117.409 121.223 0.007 0.000 2.509 38 L HA -0.007 4.340 4.340 0.010 0.000 0.222 38 L C -0.732 176.143 176.870 0.009 0.000 1.123 38 L CA -0.226 54.620 54.840 0.010 0.000 0.856 38 L CB 0.902 42.969 42.059 0.014 0.000 0.985 38 L HN -0.483 7.570 8.230 0.007 0.180 0.456 39 I N -0.055 120.520 120.570 0.007 0.000 2.741 39 I HA -0.418 3.757 4.170 0.009 0.000 0.288 39 I C 0.447 176.566 176.117 0.003 0.000 1.192 39 I CA 2.273 63.577 61.300 0.006 0.000 1.426 39 I CB -0.259 37.745 38.000 0.006 0.000 1.367 39 I HN -0.762 7.285 8.210 0.006 0.167 0.563 40 G N 5.095 113.894 108.800 -0.001 0.000 2.218 40 G HA2 -0.269 3.686 3.960 -0.009 0.000 0.216 40 G HA3 -0.269 3.690 3.960 -0.003 0.000 0.216 40 G C -0.189 174.708 174.900 -0.005 0.000 0.994 40 G CA -0.498 44.599 45.100 -0.005 0.000 0.637 40 G HN 0.007 8.296 8.290 -0.002 0.000 0.505 41 R N 0.491 120.991 120.500 0.001 0.000 2.774 41 R HA -0.034 4.309 4.340 0.006 0.000 0.269 41 R C -1.220 175.082 176.300 0.002 0.000 1.068 41 R CA 0.106 56.209 56.100 0.006 0.000 1.180 41 R CB 1.029 31.338 30.300 0.014 0.000 1.077 41 R HN -0.363 7.834 8.270 0.004 0.075 0.513 42 L N 0.937 122.166 121.223 0.010 0.000 2.282 42 L HA 0.173 4.507 4.340 -0.011 0.000 0.288 42 L C -0.741 176.153 176.870 0.039 0.000 1.033 42 L CA -1.123 53.722 54.840 0.010 0.000 0.807 42 L CB 2.150 44.216 42.059 0.011 0.000 1.209 42 L HN 0.135 8.374 8.230 0.015 0.000 0.423 43 V N 4.847 124.791 119.914 0.051 0.000 2.353 43 V HA 0.146 4.333 4.120 0.113 0.000 0.264 43 V C -1.426 174.775 176.094 0.178 0.000 1.049 43 V CA -1.016 61.356 62.300 0.120 0.000 0.896 43 V CB 0.215 32.131 31.823 0.154 0.000 1.025 43 V HN -0.174 8.023 8.190 0.013 0.000 0.475 44 L N 7.304 128.625 121.223 0.164 0.000 2.287 44 L HA 0.495 5.089 4.340 0.180 -0.147 0.280 44 L C -1.222 175.787 176.870 0.232 0.000 1.055 44 L CA -1.559 53.382 54.840 0.168 0.000 0.863 44 L CB 0.599 42.715 42.059 0.094 0.000 1.245 44 L HN -0.466 7.845 8.230 0.135 0.000 0.432 45 W N 8.643 129.995 121.300 0.087 0.000 2.417 45 W HA 0.383 5.081 4.660 0.062 0.000 0.317 45 W C -2.272 174.272 176.519 0.043 0.000 1.121 45 W CA -1.458 55.926 57.345 0.066 0.000 1.208 45 W CB 2.314 31.812 29.460 0.063 0.000 1.253 45 W HN 0.083 8.523 8.180 0.433 0.000 0.533 46 K N 6.912 126.992 120.400 -0.532 0.000 2.102 46 K HA 0.059 4.099 4.320 -0.466 0.000 0.244 46 K C -0.832 175.027 176.600 -1.235 0.000 1.021 46 K CA -0.193 55.715 56.287 -0.633 0.000 0.913 46 K CB 1.076 33.416 32.500 -0.267 0.000 1.062 46 K HN 0.075 8.238 8.250 -0.145 0.000 0.485 47 S N -1.777 113.478 115.700 -0.742 0.000 2.614 47 S HA 0.133 4.303 4.470 -0.499 0.000 0.280 47 S C -2.748 171.663 174.600 -0.316 0.000 1.111 47 S CA -1.663 56.144 58.200 -0.655 0.000 0.847 47 S CB 1.311 63.887 63.200 -1.040 0.000 1.079 47 S HN -0.022 8.000 8.310 -0.479 0.000 0.452 48 P HA -0.043 4.322 4.420 -0.092 0.000 0.273 48 P C -0.197 177.039 177.300 -0.107 0.000 1.248 48 P CA 0.632 63.668 63.100 -0.106 0.000 0.817 48 P CB 0.260 31.926 31.700 -0.056 0.000 0.995 49 S N -3.564 112.093 115.700 -0.070 0.000 3.146 49 S HA -0.392 4.051 4.470 -0.045 0.000 0.285 49 S C 0.344 174.902 174.600 -0.070 0.000 1.293 49 S CA 1.353 59.517 58.200 -0.059 0.000 1.137 49 S CB -0.436 62.733 63.200 -0.053 0.000 1.357 49 S HN 0.451 8.728 8.310 -0.056 0.000 0.678 50 G N -2.592 106.155 108.800 -0.088 0.000 2.186 50 G HA2 -0.480 3.420 3.960 -0.100 0.000 0.266 50 G HA3 -0.480 3.439 3.960 -0.068 0.000 0.266 50 G C -0.667 174.171 174.900 -0.104 0.000 0.982 50 G CA 0.520 45.566 45.100 -0.090 0.000 0.670 50 G HN 0.128 8.270 8.290 -0.096 0.091 0.533 51 K N 1.340 121.665 120.400 -0.124 0.000 2.228 51 K HA -0.083 4.187 4.320 -0.085 0.000 0.284 51 K C -1.079 175.412 176.600 -0.182 0.000 1.088 51 K CA -0.197 56.017 56.287 -0.123 0.000 0.941 51 K CB -0.587 31.848 32.500 -0.108 0.000 1.158 51 K HN -0.418 7.674 8.250 -0.127 0.082 0.438 52 I N 5.518 126.008 120.570 -0.134 0.000 2.363 52 I HA -0.118 3.910 4.170 -0.236 0.000 0.292 52 I C -0.690 175.387 176.117 -0.066 0.000 1.075 52 I CA -1.754 59.462 61.300 -0.140 0.000 1.333 52 I CB -1.531 36.418 38.000 -0.085 0.000 1.415 52 I HN -0.267 7.886 8.210 -0.094 0.000 0.502 53 L N 7.691 128.883 121.223 -0.052 0.000 2.343 53 L HA 0.302 4.702 4.340 0.101 0.000 0.275 53 L C -1.498 175.501 176.870 0.214 0.000 1.056 53 L CA -0.602 54.313 54.840 0.125 0.000 0.804 53 L CB 0.920 43.129 42.059 0.250 0.000 1.203 53 L HN -0.124 7.995 8.230 -0.185 0.000 0.440 54 K N -0.763 119.760 120.400 0.204 0.000 2.687 54 K HA 0.728 5.422 4.320 0.210 -0.249 0.249 54 K C -0.711 175.919 176.600 0.050 0.000 0.994 54 K CA -1.080 55.298 56.287 0.151 0.000 0.913 54 K CB 1.754 34.299 32.500 0.076 0.000 1.202 54 K HN -0.040 8.317 8.250 0.179 0.000 0.460 55 G N 2.995 111.756 108.800 -0.064 0.000 2.782 55 G HA2 0.441 4.202 3.960 -0.332 0.000 0.201 55 G HA3 0.441 3.743 3.960 -1.096 0.000 0.201 55 G C -1.999 172.735 174.900 -0.276 0.000 1.374 55 G CA -1.824 43.012 45.100 -0.439 0.000 1.039 55 G HN 0.015 8.358 8.290 0.087 0.000 0.576 56 K N -1.079 119.119 120.400 -0.336 0.000 2.557 56 K HA 0.371 4.625 4.320 -0.110 0.000 0.261 56 K C -1.288 175.225 176.600 -0.145 0.000 0.932 56 K CA -0.626 55.560 56.287 -0.167 0.000 0.829 56 K CB 3.908 36.339 32.500 -0.114 0.000 1.358 56 K HN -0.360 7.577 8.250 -0.521 0.000 0.430 57 I N 5.504 126.032 120.570 -0.070 0.000 2.588 57 I HA -0.117 4.151 4.170 -0.034 -0.118 0.283 57 I C 0.079 176.181 176.117 -0.024 0.000 1.119 57 I CA 1.218 62.498 61.300 -0.033 0.000 1.419 57 I CB -0.137 37.862 38.000 -0.003 0.000 1.394 57 I HN -0.210 7.970 8.210 -0.050 0.000 0.562 58 V N 3.598 123.507 119.914 -0.008 0.000 2.484 58 V HA 0.001 4.117 4.120 -0.006 0.000 0.236 58 V C -0.231 175.880 176.094 0.028 0.000 1.062 58 V CA 0.476 62.779 62.300 0.004 0.000 1.081 58 V CB 0.703 32.530 31.823 0.006 0.000 0.751 58 V HN -0.142 8.047 8.190 -0.002 0.000 0.484 59 R N -2.628 117.909 120.500 0.061 0.000 2.774 59 R HA 0.218 4.584 4.340 0.044 0.000 0.272 59 R C -2.029 174.343 176.300 0.120 0.000 1.000 59 R CA -2.049 54.100 56.100 0.083 0.000 0.906 59 R CB 3.105 33.474 30.300 0.115 0.000 1.227 59 R HN -0.705 7.605 8.270 0.067 0.000 0.468 60 V N 0.666 120.614 119.914 0.057 0.000 2.607 60 V HA 0.047 4.213 4.120 0.076 0.000 0.289 60 V C -1.001 175.084 176.094 -0.016 0.000 1.053 60 V CA -1.153 61.170 62.300 0.039 0.000 0.996 60 V CB 0.627 32.443 31.823 -0.012 0.000 0.995 60 V HN 0.246 8.445 8.190 0.014 0.000 0.476 61 H N 8.567 127.632 119.070 -0.007 0.000 2.651 61 H HA 0.242 4.791 4.556 -0.011 0.000 0.252 61 H C -1.035 174.286 175.328 -0.010 0.000 1.365 61 H CA -0.069 55.973 56.048 -0.010 0.000 1.539 61 H CB 0.642 30.397 29.762 -0.012 0.000 1.621 61 H HN -0.012 8.353 8.280 0.141 0.000 0.526 62 G N 1.916 110.723 108.800 0.011 0.000 3.800 62 G HA2 -0.177 3.790 3.960 0.012 0.000 0.221 62 G HA3 -0.177 3.799 3.960 0.027 0.000 0.221 62 G C -0.195 174.698 174.900 -0.010 0.000 0.893 62 G CA 0.077 45.184 45.100 0.012 0.000 0.986 62 G HN -0.113 8.143 8.290 -0.057 0.000 0.719 63 T N -1.649 112.885 114.554 -0.033 0.000 13.499 63 T HA -0.400 3.924 4.350 -0.043 0.000 0.419 63 T C 0.111 174.802 174.700 -0.015 0.000 1.441 63 T CA 2.141 64.222 62.100 -0.032 0.000 2.353 63 T CB -1.484 67.366 68.868 -0.030 0.000 2.795 63 T HN -0.182 8.024 8.240 -0.057 0.000 0.547 64 K N 6.052 126.446 120.400 -0.010 0.000 3.165 64 K HA 0.160 4.449 4.320 -0.003 0.029 0.259 64 K C -0.898 175.702 176.600 0.000 0.000 1.282 64 K CA -0.738 55.547 56.287 -0.004 0.000 1.259 64 K CB -0.997 31.501 32.500 -0.004 0.000 1.546 64 K HN -0.051 8.193 8.250 -0.011 0.000 0.384 65 G N -0.929 107.873 108.800 0.003 0.000 3.159 65 G HA2 0.103 4.066 3.960 0.005 0.000 0.150 65 G HA3 0.103 4.066 3.960 0.006 0.000 0.150 65 G C -2.250 172.657 174.900 0.011 0.000 1.193 65 G CA -0.055 45.048 45.100 0.006 0.000 1.177 65 G HN -0.756 7.458 8.290 0.003 0.078 0.635 66 A N -0.256 122.573 122.820 0.015 0.000 2.325 66 A HA 0.048 4.376 4.320 0.013 0.000 0.260 66 A C -0.903 176.706 177.584 0.041 0.000 1.133 66 A CA 0.304 52.353 52.037 0.021 0.000 0.801 66 A CB 0.842 19.852 19.000 0.017 0.000 1.092 66 A HN -0.090 8.068 8.150 0.013 0.000 0.504 67 V N -6.759 113.184 119.914 0.049 0.000 3.232 67 V HA 0.377 4.659 4.120 0.103 -0.100 0.303 67 V C -2.268 173.870 176.094 0.074 0.000 1.311 67 V CA -2.191 60.153 62.300 0.073 0.000 1.061 67 V CB 3.559 35.413 31.823 0.051 0.000 1.085 67 V HN -0.189 8.023 8.190 0.036 0.000 0.447 68 R N 0.189 120.744 120.500 0.092 0.000 2.459 68 R HA 0.304 4.656 4.340 0.020 0.000 0.281 68 R C -1.343 174.983 176.300 0.044 0.000 1.050 68 R CA -0.765 55.362 56.100 0.046 0.000 1.055 68 R CB 2.183 32.498 30.300 0.024 0.000 1.045 68 R HN 0.608 8.850 8.270 0.129 0.105 0.495 69 A N 3.138 125.991 122.820 0.055 0.000 2.593 69 A HA 0.568 4.879 4.320 -0.016 0.000 0.290 69 A C -2.539 175.092 177.584 0.078 0.000 1.126 69 A CA -1.086 50.981 52.037 0.050 0.000 0.695 69 A CB 4.081 23.167 19.000 0.144 0.000 1.290 69 A HN 0.661 8.847 8.150 0.060 0.000 0.414 70 R N -3.088 117.372 120.500 -0.067 0.000 2.668 70 R HA 0.339 4.818 4.340 0.233 0.000 0.272 70 R C -2.116 174.021 176.300 -0.271 0.000 1.019 70 R CA -0.355 55.754 56.100 0.015 0.000 0.894 70 R CB 4.476 34.774 30.300 -0.003 0.000 1.228 70 R HN -0.039 8.066 8.270 -0.275 0.000 0.460 71 F N 1.126 121.084 119.950 0.013 0.000 2.539 71 F HA 0.290 4.821 4.527 0.005 0.000 0.328 71 F C 0.801 176.605 175.800 0.007 0.000 1.148 71 F CA -0.974 57.020 58.000 -0.011 0.000 0.940 71 F CB 1.925 40.878 39.000 -0.079 0.000 1.194 71 F HN 0.474 8.988 8.300 0.357 0.000 0.438 72 E N 2.593 122.862 120.200 0.116 0.000 2.230 72 E HA -0.112 4.298 4.350 0.100 0.000 0.192 72 E C 0.772 177.432 176.600 0.100 0.000 0.987 72 E CA 1.477 57.932 56.400 0.092 0.000 0.841 72 E CB -0.049 29.679 29.700 0.045 0.000 0.783 72 E HN 0.419 8.806 8.360 0.046 0.000 0.481 73 K N -0.126 120.350 120.400 0.126 0.000 2.400 73 K HA 0.001 4.367 4.320 0.077 0.000 0.194 73 K C -0.342 176.317 176.600 0.098 0.000 1.033 73 K CA -0.536 55.815 56.287 0.106 0.000 1.021 73 K CB 0.247 32.817 32.500 0.116 0.000 0.808 73 K HN -0.142 8.177 8.250 0.157 0.025 0.505 74 G N -0.722 108.145 108.800 0.112 0.000 2.916 74 G HA2 -0.243 3.659 3.960 -0.096 0.000 0.533 74 G HA3 -0.243 3.717 3.960 0.001 0.000 0.533 74 G C -1.420 173.457 174.900 -0.038 0.000 1.516 74 G CA -0.401 44.694 45.100 -0.007 0.000 0.944 74 G HN -0.529 7.700 8.290 0.180 0.169 0.555 75 L N 0.023 121.153 121.223 -0.155 0.000 2.376 75 L HA 0.398 4.785 4.340 0.078 0.000 0.267 75 L C -1.211 175.667 176.870 0.014 0.000 1.035 75 L CA -2.980 51.836 54.840 -0.041 0.000 0.800 75 L CB -0.117 41.850 42.059 -0.154 0.000 1.290 75 L HN 0.017 8.078 8.230 -0.281 0.000 0.462 76 P HA 0.086 4.523 4.420 0.028 0.000 0.275 76 P C -0.524 176.803 177.300 0.044 0.000 1.266 76 P CA -0.752 62.376 63.100 0.047 0.000 0.793 76 P CB 0.735 32.463 31.700 0.046 0.000 1.074 77 G N -1.170 107.651 108.800 0.036 0.000 2.138 77 G HA2 -0.244 3.738 3.960 0.036 0.000 0.263 77 G HA3 -0.244 3.735 3.960 0.030 0.000 0.263 77 G C -0.536 174.388 174.900 0.041 0.000 1.103 77 G CA 0.471 45.592 45.100 0.035 0.000 1.014 77 G HN -0.084 8.223 8.290 0.028 0.000 0.418 78 Q N 0.477 120.302 119.800 0.042 0.000 2.499 78 Q HA -0.325 4.039 4.340 0.040 0.000 0.262 78 Q C -1.422 174.604 176.000 0.044 0.000 1.328 78 Q CA 0.539 56.365 55.803 0.039 0.000 0.794 78 Q CB -0.531 28.227 28.738 0.033 0.000 0.888 78 Q HN -0.059 8.237 8.270 0.044 0.000 0.305 79 A N 3.347 126.185 122.820 0.031 0.000 2.605 79 A HA 0.146 4.520 4.320 0.091 0.000 0.292 79 A C -1.670 175.882 177.584 -0.054 0.000 1.055 79 A CA -0.426 51.642 52.037 0.051 0.000 0.969 79 A CB 1.218 20.316 19.000 0.162 0.000 1.236 79 A HN 0.326 8.482 8.150 0.009 0.000 0.534 80 L N 0.391 121.583 121.223 -0.051 0.000 2.462 80 L HA -0.083 4.164 4.340 -0.155 0.000 0.283 80 L C 0.055 176.880 176.870 -0.075 0.000 1.166 80 L CA 0.689 55.477 54.840 -0.086 0.000 0.964 80 L CB -2.756 39.280 42.059 -0.039 0.000 1.294 80 L HN 0.383 9.013 8.230 -0.014 -0.408 0.449 81 G N 3.379 112.109 108.800 -0.116 0.000 3.509 81 G HA2 -0.142 3.743 3.960 -0.125 0.000 0.220 81 G HA3 -0.142 3.804 3.960 -0.023 0.000 0.220 81 G C -0.972 173.900 174.900 -0.046 0.000 0.951 81 G CA -0.249 44.803 45.100 -0.081 0.000 0.844 81 G HN -0.074 8.103 8.290 -0.189 0.000 0.568 82 D N 2.291 122.678 120.400 -0.021 0.000 2.389 82 D HA -0.012 4.810 4.640 0.304 0.000 0.247 82 D C -0.286 176.027 176.300 0.021 0.000 1.128 82 D CA 0.788 54.887 54.000 0.166 0.000 0.884 82 D CB 1.568 42.636 40.800 0.447 0.000 1.194 82 D HN -0.660 7.665 8.370 -0.075 0.000 0.441 83 Y N 0.927 121.264 120.300 0.061 0.000 2.511 83 Y HA -0.160 4.460 4.550 -0.052 -0.101 0.332 83 Y C 0.325 176.240 175.900 0.025 0.000 1.177 83 Y CA 0.311 58.422 58.100 0.019 0.000 1.422 83 Y CB 0.349 38.852 38.460 0.073 0.000 1.271 83 Y HN 0.102 8.799 8.280 0.695 0.000 0.550 84 V N -2.727 117.187 119.914 0.001 0.000 2.863 84 V HA 0.268 4.400 4.120 0.019 0.000 0.307 84 V C -1.239 174.979 176.094 0.207 0.000 1.061 84 V CA -2.223 60.090 62.300 0.020 0.000 1.024 84 V CB 1.808 33.563 31.823 -0.113 0.000 1.049 84 V HN -0.252 7.782 8.190 -0.076 0.110 0.471 85 E N -0.464 119.895 120.200 0.265 0.000 2.390 85 E HA 0.259 4.838 4.350 0.160 -0.133 0.277 85 E C -0.875 175.826 176.600 0.168 0.000 0.939 85 E CA -1.727 54.794 56.400 0.200 0.000 0.769 85 E CB 4.460 34.281 29.700 0.201 0.000 1.251 85 E HN -0.213 8.352 8.360 0.342 0.000 0.450 86 I N 3.839 124.479 120.570 0.117 0.000 2.448 86 I HA 0.094 4.412 4.170 0.105 -0.085 0.284 86 I C -0.949 175.212 176.117 0.074 0.000 1.135 86 I CA -0.639 60.717 61.300 0.093 0.000 1.207 86 I CB -0.351 37.691 38.000 0.070 0.000 1.548 86 I HN -0.007 8.266 8.210 0.105 0.000 0.543 87 V N 0.000 119.961 119.914 0.078 0.000 2.409 87 V HA 0.000 4.148 4.120 0.047 0.000 0.244 87 V CA 0.000 62.333 62.300 0.054 0.000 1.235 87 V CB 0.000 31.853 31.823 0.049 0.000 1.184 87 V HN 0.000 8.250 8.190 0.100 0.000 0.556