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 1vd0_1_A DATA FIRST_RESID 1 DATA SEQUENCE TSKETFTHYQ PQGNSDPAHT ATAPGGLSAK APAMTPLMLD TSSRKLVAWD DATA SEQUENCE GTTDGAAVGI LAVAADQTST TLTFYKSGTF RYEDVLWPEA ASDETKKRTA DATA SEQUENCE FAGTAISIV 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 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 1 T C 0.000 174.701 174.700 0.001 0.000 1.109 1 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 1 T CB 0.000 68.868 68.868 0.000 0.000 0.612 2 S N 4.058 119.759 115.700 0.002 0.000 2.428 2 S HA 0.055 4.528 4.470 0.005 0.000 0.269 2 S C -1.936 172.668 174.600 0.006 0.000 1.026 2 S CA -0.021 58.181 58.200 0.004 0.000 1.019 2 S CB 1.656 64.858 63.200 0.003 0.000 1.191 2 S HN -0.064 8.247 8.310 0.001 0.000 0.429 3 K N 4.429 124.835 120.400 0.009 0.000 2.640 3 K HA 0.157 4.485 4.320 0.012 0.000 0.245 3 K C -1.065 175.547 176.600 0.021 0.000 0.962 3 K CA 0.607 56.902 56.287 0.013 0.000 0.896 3 K CB 1.413 33.920 32.500 0.012 0.000 1.147 3 K HN -0.008 8.247 8.250 0.009 0.000 0.445 4 E N 3.046 123.262 120.200 0.027 0.000 2.404 4 E HA 0.220 4.596 4.350 0.042 0.000 0.298 4 E C -1.103 175.529 176.600 0.052 0.000 0.908 4 E CA 0.793 57.216 56.400 0.037 0.000 0.808 4 E CB 0.994 30.711 29.700 0.028 0.000 1.380 4 E HN 0.227 8.601 8.360 0.024 0.000 0.392 5 T N 1.462 116.066 114.554 0.082 0.000 3.003 5 T HA 0.134 4.549 4.350 0.107 0.000 0.354 5 T C -1.860 172.958 174.700 0.197 0.000 1.651 5 T CA -0.058 62.105 62.100 0.106 0.000 1.103 5 T CB 0.582 69.483 68.868 0.055 0.000 1.450 5 T HN -0.066 8.229 8.240 0.091 0.000 0.484 6 F N 7.283 127.244 119.950 0.018 0.000 2.991 6 F HA 0.167 4.717 4.527 0.038 0.000 0.355 6 F C -2.174 173.648 175.800 0.037 0.000 1.262 6 F CA 0.447 58.466 58.000 0.032 0.000 1.127 6 F CB 1.291 40.311 39.000 0.033 0.000 1.447 6 F HN 0.012 8.432 8.300 0.200 0.000 0.584 7 T N 6.447 120.699 114.554 -0.503 0.000 2.868 7 T HA 0.227 4.326 4.350 -0.418 0.000 0.306 7 T C -0.791 173.635 174.700 -0.456 0.000 1.224 7 T CA -0.278 61.562 62.100 -0.432 0.000 1.012 7 T CB 2.074 70.799 68.868 -0.238 0.000 1.221 7 T HN 0.008 8.012 8.240 -0.392 0.000 0.499 8 H N 2.537 121.394 119.070 -0.355 0.000 3.596 8 H HA -0.004 4.296 4.556 -0.426 0.000 0.231 8 H C -0.938 174.203 175.328 -0.311 0.000 1.234 8 H CA -0.304 55.530 56.048 -0.356 0.000 1.498 8 H CB -2.014 27.578 29.762 -0.284 0.000 1.668 8 H HN 0.111 8.402 8.280 0.019 0.000 0.555 9 Y N 2.001 122.164 120.300 -0.228 0.000 2.969 9 Y HA -0.272 4.138 4.550 -0.233 0.000 0.339 9 Y C -1.316 174.511 175.900 -0.121 0.000 1.272 9 Y CA -0.273 57.716 58.100 -0.186 0.000 1.577 9 Y CB -0.028 38.362 38.460 -0.117 0.000 1.234 9 Y HN -0.133 8.071 8.280 -0.113 0.008 0.590 10 Q N 6.013 125.803 119.800 -0.017 0.000 2.304 10 Q HA 0.323 4.662 4.340 -0.002 0.000 0.270 10 Q C -1.702 174.328 176.000 0.051 0.000 1.035 10 Q CA -3.037 52.764 55.803 -0.004 0.000 0.781 10 Q CB 1.071 29.780 28.738 -0.049 0.000 1.261 10 Q HN -0.396 7.857 8.270 -0.029 0.000 0.444 11 P HA -0.032 4.422 4.420 0.057 0.000 0.230 11 P C -0.959 176.358 177.300 0.028 0.000 1.158 11 P CA 0.686 63.820 63.100 0.057 0.000 0.769 11 P CB 0.570 32.309 31.700 0.064 0.000 0.807 12 Q N 0.445 120.257 119.800 0.020 0.000 2.655 12 Q HA 0.165 4.512 4.340 0.012 0.000 0.228 12 Q C -1.009 174.992 176.000 0.002 0.000 1.186 12 Q CA -0.171 55.639 55.803 0.011 0.000 1.004 12 Q CB -0.695 28.050 28.738 0.012 0.000 1.242 12 Q HN -0.039 8.182 8.270 0.021 0.061 0.558 13 G N 2.276 111.075 108.800 -0.002 0.000 2.088 13 G HA2 -0.152 3.802 3.960 -0.009 0.000 0.222 13 G HA3 -0.152 3.797 3.960 -0.018 0.000 0.222 13 G C -2.124 172.767 174.900 -0.016 0.000 1.690 13 G CA -0.405 44.688 45.100 -0.011 0.000 0.923 13 G HN -0.159 8.132 8.290 0.002 0.000 0.730 14 N N 0.979 119.669 118.700 -0.017 0.000 2.455 14 N HA 0.205 4.930 4.740 -0.024 0.000 0.285 14 N C -1.564 173.930 175.510 -0.027 0.000 1.080 14 N CA 0.358 53.395 53.050 -0.021 0.000 0.932 14 N CB 1.443 39.921 38.487 -0.015 0.000 1.610 14 N HN 0.104 8.475 8.380 -0.015 0.000 0.493 15 S N 2.283 117.963 115.700 -0.033 0.000 2.562 15 S HA 0.172 4.615 4.470 -0.046 0.000 0.274 15 S C -2.014 172.560 174.600 -0.044 0.000 1.160 15 S CA 0.789 58.965 58.200 -0.040 0.000 0.933 15 S CB 1.044 64.222 63.200 -0.036 0.000 1.100 15 S HN 0.194 8.484 8.310 -0.033 0.000 0.468 16 D N 7.155 127.522 120.400 -0.055 0.000 2.481 16 D HA 0.370 4.986 4.640 -0.040 0.000 0.244 16 D C -1.092 175.178 176.300 -0.051 0.000 1.057 16 D CA -2.554 51.416 54.000 -0.051 0.000 0.848 16 D CB 1.295 42.059 40.800 -0.061 0.000 1.388 16 D HN 0.004 8.334 8.370 -0.066 0.000 0.475 17 P HA -0.132 4.279 4.420 -0.015 0.000 0.234 17 P C -0.716 176.602 177.300 0.030 0.000 1.167 17 P CA 0.520 63.616 63.100 -0.007 0.000 0.763 17 P CB 0.291 31.994 31.700 0.004 0.000 0.835 18 A N 0.336 123.164 122.820 0.013 0.000 2.246 18 A HA 0.021 4.428 4.320 0.145 0.000 0.291 18 A C -1.018 176.607 177.584 0.068 0.000 1.103 18 A CA -0.758 51.320 52.037 0.068 0.000 0.844 18 A CB 1.264 20.261 19.000 -0.006 0.000 1.136 18 A HN -0.437 7.629 8.150 -0.021 0.071 0.500 19 H N -1.465 117.575 119.070 -0.050 0.000 2.539 19 H HA 0.210 4.750 4.556 -0.027 0.000 0.293 19 H C -1.447 173.843 175.328 -0.063 0.000 1.156 19 H CA -1.000 55.033 56.048 -0.025 0.000 1.012 19 H CB 0.332 30.114 29.762 0.034 0.000 1.600 19 H HN 0.170 8.589 8.280 0.233 0.000 0.538 20 T N -3.619 110.882 114.554 -0.089 0.000 2.896 20 T HA 0.196 4.399 4.350 -0.245 0.000 0.297 20 T C -1.845 172.645 174.700 -0.350 0.000 1.108 20 T CA -2.019 59.925 62.100 -0.260 0.000 1.004 20 T CB 2.555 71.212 68.868 -0.352 0.000 1.159 20 T HN -0.709 7.397 8.240 -0.090 0.079 0.499 21 A N 0.759 123.182 122.820 -0.662 0.000 2.325 21 A HA 0.513 4.624 4.320 -0.350 0.000 0.333 21 A C -1.421 175.844 177.584 -0.532 0.000 1.155 21 A CA -1.350 50.293 52.037 -0.657 0.000 0.814 21 A CB 2.468 20.939 19.000 -0.882 0.000 1.206 21 A HN 0.331 7.926 8.150 -0.926 0.000 0.482 22 T N -2.077 112.365 114.554 -0.187 0.000 2.991 22 T HA 0.767 5.364 4.350 -0.017 -0.256 0.347 22 T C -0.448 174.297 174.700 0.074 0.000 1.122 22 T CA -2.543 59.535 62.100 -0.037 0.000 1.062 22 T CB 0.721 69.560 68.868 -0.049 0.000 1.043 22 T HN -0.013 8.143 8.240 -0.140 0.000 0.491 23 A N 6.261 129.199 122.820 0.197 0.000 2.286 23 A HA 0.436 4.835 4.320 0.132 0.000 0.286 23 A C -1.053 176.584 177.584 0.087 0.000 1.097 23 A CA -3.113 49.021 52.037 0.163 0.000 0.821 23 A CB 0.010 19.131 19.000 0.203 0.000 1.076 23 A HN 0.075 8.405 8.150 0.301 0.000 0.490 24 P HA -0.008 4.504 4.420 0.027 -0.076 0.239 24 P C -0.478 176.838 177.300 0.028 0.000 1.184 24 P CA 0.202 63.322 63.100 0.033 0.000 0.760 24 P CB 0.403 32.117 31.700 0.024 0.000 0.884 25 G N -2.612 106.209 108.800 0.036 0.000 2.981 25 G HA2 -0.288 3.686 3.960 0.024 0.000 0.686 25 G HA3 -0.288 3.908 3.960 0.020 -0.224 0.686 25 G C -0.613 174.293 174.900 0.010 0.000 1.068 25 G CA -0.180 44.933 45.100 0.022 0.000 0.806 25 G HN -0.459 7.751 8.290 0.052 0.112 0.568 26 G N 1.764 110.565 108.800 0.001 0.000 5.284 26 G HA2 0.189 4.148 3.960 -0.001 0.000 0.236 26 G HA3 0.189 4.146 3.960 -0.005 0.000 0.236 26 G C -0.920 173.974 174.900 -0.009 0.000 0.870 26 G CA -0.065 45.033 45.100 -0.004 0.000 0.724 26 G HN -0.146 8.142 8.290 -0.003 0.000 0.336 27 L N -0.963 120.255 121.223 -0.010 0.000 2.468 27 L HA -0.098 4.233 4.340 -0.016 0.000 0.253 27 L C -0.538 176.326 176.870 -0.010 0.000 1.237 27 L CA 1.110 55.943 54.840 -0.012 0.000 0.823 27 L CB 0.688 42.740 42.059 -0.011 0.000 1.124 27 L HN -0.135 8.091 8.230 -0.006 0.000 0.504 28 S N -1.072 114.621 115.700 -0.012 0.000 2.578 28 S HA 0.089 4.553 4.470 -0.010 0.000 0.228 28 S C -0.858 173.735 174.600 -0.012 0.000 1.022 28 S CA -0.020 58.173 58.200 -0.012 0.000 0.967 28 S CB 0.676 63.868 63.200 -0.014 0.000 0.914 28 S HN 0.127 8.429 8.310 -0.014 0.000 0.515 29 A N -0.267 122.546 122.820 -0.012 0.000 2.564 29 A HA 0.176 4.661 4.320 -0.010 -0.172 0.291 29 A C -1.834 175.743 177.584 -0.010 0.000 1.102 29 A CA -0.783 51.247 52.037 -0.012 0.000 0.660 29 A CB 2.290 21.281 19.000 -0.015 0.000 1.283 29 A HN -0.688 7.455 8.150 -0.012 0.000 0.430 30 K N -0.916 119.479 120.400 -0.009 0.000 2.350 30 K HA 0.023 4.460 4.320 -0.005 -0.121 0.279 30 K C -0.908 175.687 176.600 -0.009 0.000 1.027 30 K CA 0.089 56.372 56.287 -0.007 0.000 0.969 30 K CB 0.300 32.797 32.500 -0.006 0.000 0.954 30 K HN 0.196 8.440 8.250 -0.009 0.000 0.474 31 A N 3.940 126.756 122.820 -0.007 0.000 2.488 31 A HA 0.426 4.739 4.320 -0.011 0.000 0.298 31 A C -3.005 174.576 177.584 -0.006 0.000 1.044 31 A CA -2.645 49.387 52.037 -0.009 0.000 0.693 31 A CB 1.209 20.203 19.000 -0.010 0.000 1.272 31 A HN 0.844 8.992 8.150 -0.004 0.000 0.402 32 P HA 0.062 4.481 4.420 -0.002 0.000 0.272 32 P C -1.320 175.976 177.300 -0.008 0.000 1.230 32 P CA -0.268 62.828 63.100 -0.007 0.000 0.788 32 P CB 0.965 32.658 31.700 -0.012 0.000 0.949 33 A N -0.062 122.758 122.820 -0.000 0.000 2.260 33 A HA -0.182 4.145 4.320 0.011 0.000 0.278 33 A C 0.331 177.907 177.584 -0.014 0.000 1.269 33 A CA -0.332 51.710 52.037 0.008 0.000 0.824 33 A CB 1.185 20.203 19.000 0.029 0.000 1.238 33 A HN -0.139 8.013 8.150 0.003 0.000 0.507 34 M N -3.197 116.401 119.600 -0.003 0.000 2.298 34 M HA -0.336 4.128 4.480 -0.026 0.000 0.196 34 M C -1.891 174.319 176.300 -0.150 0.000 0.531 34 M CA 0.382 55.653 55.300 -0.048 0.000 0.459 34 M CB -3.117 29.465 32.600 -0.030 0.000 1.279 34 M HN 0.208 8.519 8.290 0.034 0.000 0.915 35 T N -5.410 109.053 114.554 -0.153 0.000 2.885 35 T HA 0.518 4.627 4.350 -0.401 0.000 0.322 35 T C -2.955 171.652 174.700 -0.155 0.000 1.387 35 T CA -2.150 59.816 62.100 -0.224 0.000 1.041 35 T CB 2.651 71.438 68.868 -0.135 0.000 1.287 35 T HN -0.533 7.654 8.240 -0.088 0.000 0.491 36 P HA 0.544 5.198 4.420 0.024 -0.220 0.271 36 P C -0.965 176.314 177.300 -0.035 0.000 1.218 36 P CA -0.401 62.643 63.100 -0.094 0.000 0.780 36 P CB 0.706 32.235 31.700 -0.286 0.000 0.901 37 L N -0.667 120.492 121.223 -0.107 0.000 2.303 37 L HA 0.894 5.370 4.340 0.045 -0.109 0.256 37 L C -1.393 175.377 176.870 -0.167 0.000 1.034 37 L CA -1.640 53.143 54.840 -0.094 0.000 0.832 37 L CB 4.069 46.014 42.059 -0.191 0.000 1.403 37 L HN 0.793 8.946 8.230 -0.127 0.000 0.419 38 M N -2.382 117.165 119.600 -0.088 0.000 2.528 38 M HA 0.820 5.370 4.480 -0.153 -0.162 0.321 38 M C -2.089 174.141 176.300 -0.117 0.000 1.153 38 M CA -1.278 53.970 55.300 -0.086 0.000 0.951 38 M CB 3.803 36.440 32.600 0.062 0.000 1.705 38 M HN 0.937 9.206 8.290 -0.035 0.000 0.451 39 L N 2.198 123.358 121.223 -0.105 0.000 2.296 39 L HA 0.631 5.069 4.340 -0.106 -0.161 0.286 39 L C -0.726 176.124 176.870 -0.033 0.000 1.023 39 L CA -0.757 54.033 54.840 -0.083 0.000 0.812 39 L CB 2.189 44.208 42.059 -0.066 0.000 1.223 39 L HN 0.423 8.597 8.230 -0.093 0.000 0.421 40 D N 5.433 125.820 120.400 -0.022 0.000 2.363 40 D HA -0.087 4.551 4.640 -0.003 0.000 0.240 40 D C 0.757 177.058 176.300 0.002 0.000 1.236 40 D CA 0.863 54.859 54.000 -0.006 0.000 0.927 40 D CB 2.255 43.053 40.800 -0.004 0.000 1.150 40 D HN 0.402 8.753 8.370 -0.030 0.000 0.458 41 T N 1.967 116.524 114.554 0.005 0.000 3.038 41 T HA 0.143 4.499 4.350 0.010 0.000 0.244 41 T C 0.897 175.603 174.700 0.009 0.000 1.016 41 T CA 2.171 64.276 62.100 0.009 0.000 1.098 41 T CB 1.077 69.950 68.868 0.009 0.000 0.954 41 T HN 0.181 8.424 8.240 0.005 0.000 0.469 42 S N 1.305 117.009 115.700 0.008 0.000 2.398 42 S HA 0.099 4.574 4.470 0.008 0.000 0.220 42 S C 1.024 175.629 174.600 0.008 0.000 1.046 42 S CA 2.266 60.470 58.200 0.008 0.000 0.953 42 S CB 0.634 63.837 63.200 0.006 0.000 0.856 42 S HN -0.215 8.360 8.310 0.006 -0.261 0.506 43 S N -0.558 115.146 115.700 0.006 0.000 2.481 43 S HA -0.074 4.400 4.470 0.007 0.000 0.231 43 S C -0.471 174.134 174.600 0.009 0.000 0.996 43 S CA 1.004 59.208 58.200 0.006 0.000 0.942 43 S CB 0.545 63.747 63.200 0.003 0.000 0.768 43 S HN -0.652 7.894 8.310 0.005 -0.233 0.520 44 R N -2.874 117.632 120.500 0.010 0.000 3.251 44 R HA -0.331 4.159 4.340 0.016 -0.140 0.249 44 R C -1.939 174.371 176.300 0.017 0.000 0.949 44 R CA 0.996 57.106 56.100 0.016 0.000 0.645 44 R CB -2.066 28.246 30.300 0.020 0.000 1.065 44 R HN 0.009 8.233 8.270 0.008 0.051 0.452 45 K N -6.052 114.352 120.400 0.006 0.000 2.350 45 K HA 0.146 4.476 4.320 0.016 0.000 0.241 45 K C -1.949 174.635 176.600 -0.027 0.000 0.994 45 K CA -2.010 54.278 56.287 0.001 0.000 0.839 45 K CB 2.357 34.856 32.500 -0.001 0.000 1.244 45 K HN -0.643 7.607 8.250 0.000 0.000 0.443 46 L N 3.059 124.257 121.223 -0.041 0.000 2.272 46 L HA 0.597 4.958 4.340 -0.169 -0.123 0.289 46 L C -1.180 175.630 176.870 -0.100 0.000 1.032 46 L CA -1.403 53.359 54.840 -0.130 0.000 0.810 46 L CB 0.039 41.977 42.059 -0.202 0.000 1.205 46 L HN 0.217 8.441 8.230 -0.011 0.000 0.422 47 V N -0.819 119.036 119.914 -0.099 0.000 3.040 47 V HA 0.468 4.559 4.120 -0.049 0.000 0.312 47 V C -2.035 174.033 176.094 -0.044 0.000 1.115 47 V CA -3.196 59.071 62.300 -0.055 0.000 0.998 47 V CB 4.062 35.869 31.823 -0.028 0.000 1.042 47 V HN 0.638 8.758 8.190 -0.118 0.000 0.433 48 A N 1.108 123.916 122.820 -0.019 0.000 2.555 48 A HA -0.307 4.019 4.320 0.009 0.000 0.233 48 A C -0.537 177.097 177.584 0.084 0.000 1.060 48 A CA 0.859 52.906 52.037 0.016 0.000 0.759 48 A CB -0.001 19.001 19.000 0.003 0.000 0.995 48 A HN 0.229 8.366 8.150 -0.021 0.000 0.506 49 W N 3.353 124.596 121.300 -0.095 0.000 2.158 49 W HA -0.106 4.499 4.660 -0.093 0.000 0.339 49 W C -0.179 176.307 176.519 -0.054 0.000 1.294 49 W CA 0.406 57.699 57.345 -0.086 0.000 1.231 49 W CB 0.777 30.178 29.460 -0.098 0.000 1.143 49 W HN -0.274 8.037 8.180 0.219 0.000 0.571 50 D N 5.020 125.174 120.400 -0.410 0.000 2.123 50 D HA -0.182 4.281 4.640 -0.295 0.000 0.200 50 D C 0.469 176.225 176.300 -0.907 0.000 0.976 50 D CA 0.940 54.639 54.000 -0.501 0.000 0.831 50 D CB 0.601 41.238 40.800 -0.272 0.000 0.974 50 D HN 0.153 8.494 8.370 -0.048 0.000 0.469 51 G N -4.295 103.321 108.800 -1.974 0.000 2.278 51 G HA2 -0.281 1.697 3.960 -3.303 0.000 0.210 51 G HA3 -0.281 3.052 3.960 -1.047 0.000 0.210 51 G C -0.531 173.813 174.900 -0.928 0.000 1.000 51 G CA 0.468 44.442 45.100 -1.876 0.000 0.635 51 G HN 0.098 6.594 8.290 -2.990 0.000 0.495 52 T N -4.977 109.291 114.554 -0.478 0.000 3.044 52 T HA 0.018 4.319 4.350 -0.083 0.000 0.237 52 T C 0.555 175.312 174.700 0.096 0.000 1.001 52 T CA -0.423 61.607 62.100 -0.117 0.000 1.160 52 T CB 0.867 69.675 68.868 -0.100 0.000 0.889 52 T HN -0.527 7.321 8.240 -0.534 0.071 0.442 53 T N 5.784 120.421 114.554 0.138 0.000 2.656 53 T HA -0.277 4.150 4.350 0.130 0.000 0.263 53 T C -0.443 174.448 174.700 0.318 0.000 1.017 53 T CA 1.330 63.567 62.100 0.228 0.000 1.216 53 T CB 0.682 69.701 68.868 0.252 0.000 0.989 53 T HN -0.135 8.119 8.240 0.023 0.000 0.507 54 D N 3.753 124.255 120.400 0.170 0.000 2.417 54 D HA -0.174 4.564 4.640 0.164 0.000 0.250 54 D C 0.978 177.303 176.300 0.042 0.000 1.166 54 D CA 0.571 54.642 54.000 0.118 0.000 0.881 54 D CB -0.243 40.599 40.800 0.070 0.000 1.164 54 D HN -0.212 8.230 8.370 0.120 0.000 0.467 55 G N 2.801 111.575 108.800 -0.044 0.000 2.221 55 G HA2 -0.377 3.658 3.960 -0.192 0.000 0.265 55 G HA3 -0.377 3.545 3.960 -0.064 0.000 0.265 55 G C -1.073 173.728 174.900 -0.166 0.000 1.041 55 G CA 0.491 45.517 45.100 -0.123 0.000 0.807 55 G HN 0.527 8.787 8.290 -0.049 0.000 0.502 56 A N -1.971 120.710 122.820 -0.231 0.000 2.030 56 A HA -0.081 4.183 4.320 -0.093 0.000 0.215 56 A C -0.636 176.658 177.584 -0.482 0.000 1.164 56 A CA 0.496 52.412 52.037 -0.201 0.000 0.697 56 A CB 1.231 20.322 19.000 0.153 0.000 0.827 56 A HN -0.587 7.403 8.150 -0.237 0.017 0.457 57 A N -1.677 120.562 122.820 -0.969 0.000 2.484 57 A HA 0.104 4.147 4.320 -0.838 -0.226 0.268 57 A C 0.466 177.692 177.584 -0.598 0.000 1.114 57 A CA 0.184 51.589 52.037 -1.053 0.000 0.780 57 A CB -0.340 17.596 19.000 -1.774 0.000 1.061 57 A HN -0.494 6.971 8.150 -1.142 0.000 0.505 58 V N -1.867 117.895 119.914 -0.254 0.000 3.379 58 V HA 0.304 4.465 4.120 0.067 0.000 0.249 58 V C -0.822 175.448 176.094 0.293 0.000 1.184 58 V CA -0.732 61.585 62.300 0.028 0.000 1.106 58 V CB 1.618 33.433 31.823 -0.014 0.000 0.826 58 V HN 0.645 8.665 8.190 -0.283 0.000 0.465 59 G N -1.771 107.203 108.800 0.290 0.000 2.559 59 G HA2 0.226 4.441 3.960 0.425 0.000 0.291 59 G HA3 0.226 4.544 3.960 0.597 0.000 0.291 59 G C -3.503 171.556 174.900 0.264 0.000 1.424 59 G CA -0.308 45.046 45.100 0.424 0.000 0.786 59 G HN -0.907 7.412 8.290 0.048 0.000 0.485 60 I N -0.447 120.200 120.570 0.128 0.000 2.378 60 I HA 0.282 4.561 4.170 -0.004 -0.111 0.291 60 I C -0.626 175.576 176.117 0.141 0.000 0.992 60 I CA -1.061 60.226 61.300 -0.022 0.000 1.154 60 I CB 2.250 39.991 38.000 -0.432 0.000 1.315 60 I HN 0.209 8.484 8.210 0.108 0.000 0.448 61 L N 7.034 128.314 121.223 0.096 0.000 2.534 61 L HA -0.120 4.363 4.340 0.239 0.000 0.271 61 L C -1.267 175.685 176.870 0.136 0.000 1.178 61 L CA 0.618 55.540 54.840 0.137 0.000 0.907 61 L CB 1.054 43.148 42.059 0.060 0.000 1.164 61 L HN 0.796 8.947 8.230 0.021 0.092 0.482 62 A N 7.376 130.284 122.820 0.147 0.000 1.874 62 A HA -0.033 4.436 4.320 0.249 0.000 0.214 62 A C -0.154 177.480 177.584 0.083 0.000 1.189 62 A CA 1.909 54.027 52.037 0.135 0.000 0.615 62 A CB 0.640 19.631 19.000 -0.014 0.000 0.830 62 A HN 0.284 8.519 8.150 0.141 0.000 0.443 63 V N -0.944 119.002 119.914 0.053 0.000 2.487 63 V HA 0.068 4.211 4.120 0.038 0.000 0.298 63 V C -1.287 174.827 176.094 0.033 0.000 1.028 63 V CA -1.330 60.992 62.300 0.037 0.000 0.860 63 V CB 2.229 34.065 31.823 0.022 0.000 0.991 63 V HN -0.962 7.261 8.190 0.055 0.000 0.427 64 A N 7.846 130.680 122.820 0.024 0.000 2.609 64 A HA -0.229 4.207 4.320 0.015 -0.107 0.232 64 A C -1.112 176.482 177.584 0.016 0.000 1.041 64 A CA 1.185 53.232 52.037 0.016 0.000 0.753 64 A CB 0.246 19.252 19.000 0.010 0.000 0.966 64 A HN 0.366 8.530 8.150 0.024 0.000 0.510 65 A N 3.272 126.100 122.820 0.013 0.000 2.564 65 A HA 0.514 4.841 4.320 0.012 0.000 0.288 65 A C -2.631 174.956 177.584 0.005 0.000 1.164 65 A CA -1.083 50.961 52.037 0.012 0.000 0.712 65 A CB 3.587 22.599 19.000 0.019 0.000 1.303 65 A HN 0.075 8.230 8.150 0.009 0.000 0.418 66 D N -3.791 116.612 120.400 0.004 0.000 2.752 66 D HA 0.488 5.311 4.640 -0.003 -0.184 0.313 66 D C 0.901 177.200 176.300 -0.001 0.000 1.225 66 D CA -1.539 52.460 54.000 -0.001 0.000 0.976 66 D CB 1.525 42.325 40.800 -0.001 0.000 1.443 66 D HN -0.099 8.275 8.370 0.006 0.000 0.515 67 Q N -2.802 116.996 119.800 -0.003 0.000 2.364 67 Q HA -0.275 4.096 4.340 -0.004 -0.033 0.207 67 Q C 0.027 176.026 176.000 -0.002 0.000 0.970 67 Q CA 2.961 58.762 55.803 -0.004 0.000 0.888 67 Q CB -0.763 27.971 28.738 -0.006 0.000 0.951 67 Q HN 0.516 8.784 8.270 -0.005 0.000 0.469 68 T N -2.913 111.640 114.554 -0.001 0.000 3.107 68 T HA -0.069 4.281 4.350 -0.000 0.000 0.249 68 T C -0.261 174.440 174.700 0.002 0.000 1.096 68 T CA -0.695 61.405 62.100 0.000 0.000 1.012 68 T CB -0.122 68.746 68.868 -0.000 0.000 0.977 68 T HN -0.354 7.827 8.240 -0.001 0.059 0.527 69 S N 3.855 119.557 115.700 0.004 0.000 2.465 69 S HA -0.069 4.405 4.470 0.007 0.000 0.280 69 S C 0.329 174.935 174.600 0.009 0.000 1.232 69 S CA 0.819 59.024 58.200 0.008 0.000 1.066 69 S CB 0.148 63.355 63.200 0.012 0.000 0.929 69 S HN -0.374 7.767 8.310 0.003 0.171 0.494 70 T N 5.864 120.423 114.554 0.008 0.000 3.088 70 T HA -0.005 4.349 4.350 0.008 0.000 0.259 70 T C -1.329 173.380 174.700 0.014 0.000 1.122 70 T CA 2.084 64.188 62.100 0.008 0.000 1.095 70 T CB 0.836 69.706 68.868 0.003 0.000 0.930 70 T HN 0.310 8.554 8.240 0.007 0.000 0.508 71 T N 0.113 114.679 114.554 0.019 0.000 3.172 71 T HA 0.594 5.209 4.350 0.036 -0.243 0.320 71 T C -1.740 172.986 174.700 0.043 0.000 1.085 71 T CA -0.520 61.597 62.100 0.029 0.000 1.052 71 T CB 2.686 71.564 68.868 0.016 0.000 1.107 71 T HN -0.807 7.386 8.240 0.017 0.057 0.458 72 L N 5.870 127.141 121.223 0.079 0.000 2.307 72 L HA 0.351 4.740 4.340 0.082 0.000 0.284 72 L C -1.259 175.710 176.870 0.165 0.000 1.023 72 L CA -0.873 54.038 54.840 0.119 0.000 0.810 72 L CB 2.579 44.719 42.059 0.134 0.000 1.231 72 L HN 0.799 8.975 8.230 0.090 0.108 0.423 73 T N 5.691 120.313 114.554 0.114 0.000 2.947 73 T HA 0.579 5.080 4.350 -0.035 -0.172 0.337 73 T C -0.787 173.949 174.700 0.060 0.000 1.139 73 T CA -0.515 61.599 62.100 0.023 0.000 0.992 73 T CB 0.064 68.904 68.868 -0.046 0.000 1.043 73 T HN 0.419 8.713 8.240 0.091 0.000 0.498 74 F N 4.973 124.890 119.950 -0.055 0.000 2.523 74 F HA 0.571 5.244 4.527 -0.025 -0.162 0.329 74 F C -2.128 173.649 175.800 -0.039 0.000 1.061 74 F CA -3.368 54.614 58.000 -0.030 0.000 0.967 74 F CB 1.766 40.771 39.000 0.008 0.000 1.218 74 F HN 0.047 8.281 8.300 -0.111 0.000 0.480 75 Y N -0.400 119.928 120.300 0.046 0.000 2.279 75 Y HA -0.217 4.329 4.550 -0.007 0.000 0.350 75 Y C 0.932 176.822 175.900 -0.018 0.000 1.288 75 Y CA 2.878 60.989 58.100 0.018 0.000 1.547 75 Y CB 0.999 39.544 38.460 0.141 0.000 1.381 75 Y HN 0.513 8.920 8.280 0.382 0.102 0.630 76 K N -3.246 117.307 120.400 0.254 0.000 2.493 76 K HA 0.200 4.624 4.320 0.173 0.000 0.201 76 K C -0.846 175.875 176.600 0.202 0.000 1.355 76 K CA -0.430 55.953 56.287 0.160 0.000 0.953 76 K CB 3.016 35.542 32.500 0.044 0.000 1.316 76 K HN -0.094 8.417 8.250 0.434 0.000 0.522 77 S N -2.328 113.545 115.700 0.289 0.000 2.661 77 S HA 0.115 4.693 4.470 0.180 0.000 0.268 77 S C -0.933 173.825 174.600 0.262 0.000 1.162 77 S CA -0.211 58.129 58.200 0.234 0.000 0.817 77 S CB 2.517 65.813 63.200 0.159 0.000 1.141 77 S HN -0.679 7.870 8.310 0.398 0.000 0.477 78 G N 0.018 108.877 108.800 0.097 0.000 2.539 78 G HA2 -0.198 3.679 3.960 -0.138 0.000 0.686 78 G HA3 -0.198 3.542 3.960 -0.366 0.000 0.686 78 G C -1.824 172.907 174.900 -0.282 0.000 1.258 78 G CA -0.229 44.767 45.100 -0.174 0.000 0.846 78 G HN -0.173 8.170 8.290 0.089 0.000 0.647 79 T N 2.621 116.954 114.554 -0.369 0.000 2.737 79 T HA 0.535 5.122 4.350 -0.063 -0.274 0.296 79 T C -0.585 173.846 174.700 -0.448 0.000 0.922 79 T CA 0.500 62.454 62.100 -0.244 0.000 1.079 79 T CB 0.441 69.221 68.868 -0.147 0.000 0.892 79 T HN 0.006 8.039 8.240 -0.345 0.000 0.514 80 F N 5.235 125.101 119.950 -0.140 0.000 2.541 80 F HA 0.220 4.648 4.527 -0.165 0.000 0.331 80 F C -1.336 174.460 175.800 -0.006 0.000 1.057 80 F CA -1.960 55.959 58.000 -0.135 0.000 0.975 80 F CB 2.822 41.693 39.000 -0.215 0.000 1.246 80 F HN -0.404 8.039 8.300 0.239 0.000 0.484 81 R N 1.981 122.600 120.500 0.197 0.000 2.234 81 R HA 0.088 4.549 4.340 0.202 0.000 0.324 81 R C -0.165 176.317 176.300 0.305 0.000 1.054 81 R CA -0.029 56.193 56.100 0.203 0.000 0.912 81 R CB 0.704 31.081 30.300 0.129 0.000 1.030 81 R HN 0.522 8.896 8.270 0.173 0.000 0.455 82 Y N 8.076 128.543 120.300 0.279 0.000 2.286 82 Y HA -0.324 4.637 4.550 0.685 0.000 0.293 82 Y C 1.060 177.218 175.900 0.430 0.000 1.124 82 Y CA 3.268 61.665 58.100 0.495 0.000 1.178 82 Y CB 0.070 38.780 38.460 0.416 0.000 1.010 82 Y HN 0.687 9.248 8.280 0.469 0.000 0.536 83 E N -2.131 118.374 120.200 0.508 0.000 2.265 83 E HA -0.306 4.265 4.350 0.370 0.000 0.196 83 E C 0.143 176.825 176.600 0.137 0.000 0.996 83 E CA 2.310 58.901 56.400 0.318 0.000 0.832 83 E CB -1.160 28.695 29.700 0.258 0.000 0.756 83 E HN 0.156 8.819 8.360 0.506 0.000 0.491 84 D N -0.775 119.691 120.400 0.110 0.000 2.369 84 D HA -0.037 4.628 4.640 0.041 0.000 0.231 84 D C 0.276 176.552 176.300 -0.039 0.000 0.967 84 D CA 0.316 54.341 54.000 0.042 0.000 0.905 84 D CB 1.244 42.074 40.800 0.050 0.000 1.044 84 D HN -0.673 7.646 8.370 0.160 0.147 0.487 85 V N 2.379 122.234 119.914 -0.097 0.000 2.539 85 V HA -0.350 3.769 4.120 -0.294 -0.175 0.300 85 V C -0.315 175.488 176.094 -0.485 0.000 1.019 85 V CA 1.625 63.701 62.300 -0.373 0.000 1.160 85 V CB 0.108 31.529 31.823 -0.670 0.000 0.901 85 V HN -0.354 7.837 8.190 0.002 0.000 0.481 86 L N 8.809 129.825 121.223 -0.344 0.000 2.401 86 L HA 0.104 4.397 4.340 -0.078 0.000 0.283 86 L C -0.192 176.562 176.870 -0.194 0.000 1.151 86 L CA -0.454 54.276 54.840 -0.182 0.000 0.942 86 L CB -0.538 41.468 42.059 -0.088 0.000 1.283 86 L HN -0.031 8.028 8.230 -0.285 0.000 0.442 87 W N 5.609 126.887 121.300 -0.038 0.000 2.184 87 W HA 0.110 4.848 4.660 0.131 0.000 0.338 87 W C -1.504 175.025 176.519 0.017 0.000 1.257 87 W CA -2.370 55.004 57.345 0.048 0.000 1.243 87 W CB -0.716 28.777 29.460 0.056 0.000 1.122 87 W HN -0.453 7.850 8.180 0.206 0.000 0.585 88 P HA 0.112 4.530 4.420 -0.002 0.000 0.271 88 P C 0.511 177.805 177.300 -0.010 0.000 1.216 88 P CA -0.426 62.676 63.100 0.004 0.000 0.771 88 P CB 0.721 32.292 31.700 -0.214 0.000 0.864 89 E N 4.598 124.783 120.200 -0.025 0.000 2.160 89 E HA -0.467 3.890 4.350 0.012 0.000 0.195 89 E C 0.867 177.430 176.600 -0.062 0.000 0.991 89 E CA 2.624 59.011 56.400 -0.022 0.000 0.810 89 E CB -1.167 28.520 29.700 -0.023 0.000 0.742 89 E HN 0.482 8.824 8.360 -0.029 0.000 0.466 90 A N -0.628 122.116 122.820 -0.127 0.000 2.054 90 A HA -0.238 4.010 4.320 -0.119 0.000 0.223 90 A C 0.280 177.785 177.584 -0.133 0.000 1.169 90 A CA 1.246 53.186 52.037 -0.161 0.000 0.655 90 A CB -0.606 18.230 19.000 -0.274 0.000 0.812 90 A HN -0.010 8.034 8.150 -0.144 0.019 0.462 91 A N -2.600 120.152 122.820 -0.113 0.000 2.489 91 A HA -0.096 4.205 4.320 -0.031 0.000 0.289 91 A C -0.329 177.250 177.584 -0.007 0.000 1.216 91 A CA 0.173 52.192 52.037 -0.029 0.000 0.883 91 A CB -1.064 17.973 19.000 0.061 0.000 1.110 91 A HN -0.474 7.451 8.150 -0.123 0.151 0.523 92 S N 0.868 116.562 115.700 -0.011 0.000 2.395 92 S HA -0.244 4.221 4.470 -0.008 0.000 0.225 92 S C -0.498 174.103 174.600 0.001 0.000 1.027 92 S CA 1.853 60.049 58.200 -0.007 0.000 0.965 92 S CB 0.387 63.581 63.200 -0.010 0.000 0.812 92 S HN -0.082 8.219 8.310 -0.015 0.000 0.482 93 D N -0.187 120.217 120.400 0.006 0.000 2.193 93 D HA 0.174 4.811 4.640 -0.004 0.000 0.244 93 D C 0.094 176.390 176.300 -0.007 0.000 1.064 93 D CA -0.867 53.133 54.000 -0.000 0.000 0.845 93 D CB 2.222 43.023 40.800 0.002 0.000 1.148 93 D HN -0.514 7.863 8.370 0.012 0.000 0.464 94 E N 5.412 125.599 120.200 -0.023 0.000 2.153 94 E HA -0.309 4.016 4.350 -0.041 0.000 0.194 94 E C 1.114 177.660 176.600 -0.089 0.000 0.988 94 E CA 2.836 59.205 56.400 -0.051 0.000 0.811 94 E CB -0.339 29.326 29.700 -0.058 0.000 0.746 94 E HN 0.573 8.921 8.360 -0.020 0.000 0.466 95 T N 0.726 115.241 114.554 -0.064 0.000 2.995 95 T HA -0.236 4.057 4.350 -0.094 0.000 0.269 95 T C 1.167 175.844 174.700 -0.038 0.000 1.091 95 T CA 3.904 65.966 62.100 -0.063 0.000 1.128 95 T CB -0.241 68.602 68.868 -0.042 0.000 0.891 95 T HN -0.070 8.442 8.240 -0.045 -0.299 0.492 96 K N 1.736 122.132 120.400 -0.006 0.000 1.985 96 K HA -0.293 4.051 4.320 0.040 0.000 0.210 96 K C 2.048 178.686 176.600 0.062 0.000 1.047 96 K CA 2.901 59.216 56.287 0.047 0.000 0.932 96 K CB -0.272 32.280 32.500 0.087 0.000 0.716 96 K HN -0.424 7.662 8.250 -0.008 0.160 0.439 97 K N -3.160 117.268 120.400 0.046 0.000 2.057 97 K HA -0.209 4.220 4.320 0.182 0.000 0.206 97 K C 2.362 178.819 176.600 -0.238 0.000 1.050 97 K CA 2.845 59.123 56.287 -0.015 0.000 0.935 97 K CB -0.473 31.946 32.500 -0.135 0.000 0.715 97 K HN -0.753 7.509 8.250 0.021 0.000 0.439 98 R N -2.302 118.038 120.500 -0.267 0.000 2.211 98 R HA -0.255 3.962 4.340 -0.205 0.000 0.240 98 R C 0.453 176.746 176.300 -0.012 0.000 1.144 98 R CA 2.575 58.570 56.100 -0.176 0.000 0.992 98 R CB -0.004 30.180 30.300 -0.194 0.000 0.869 98 R HN -0.485 7.643 8.270 -0.237 0.000 0.462 99 T N -3.170 111.374 114.554 -0.016 0.000 3.296 99 T HA 0.198 4.585 4.350 0.062 0.000 0.285 99 T C -0.519 174.168 174.700 -0.022 0.000 1.014 99 T CA -0.404 61.707 62.100 0.018 0.000 0.920 99 T CB 0.483 69.353 68.868 0.004 0.000 1.143 99 T HN -0.887 7.156 8.240 -0.046 0.170 0.522 100 A N 2.123 124.885 122.820 -0.096 0.000 2.119 100 A HA -0.054 4.092 4.320 -0.291 0.000 0.216 100 A C -0.172 177.128 177.584 -0.474 0.000 1.152 100 A CA 2.215 54.024 52.037 -0.380 0.000 0.708 100 A CB 0.042 18.591 19.000 -0.750 0.000 0.805 100 A HN 0.186 8.142 8.150 -0.033 0.173 0.460 101 F N -2.577 117.335 119.950 -0.064 0.000 2.798 101 F HA 0.260 4.898 4.527 -0.087 -0.164 0.291 101 F C -0.933 174.858 175.800 -0.016 0.000 1.174 101 F CA -2.165 55.810 58.000 -0.042 0.000 1.392 101 F CB -1.087 37.921 39.000 0.013 0.000 0.966 101 F HN -0.282 8.060 8.300 0.139 0.042 0.509 102 A N 0.593 123.458 122.820 0.077 0.000 2.438 102 A HA -0.006 4.365 4.320 0.084 0.000 0.280 102 A C -0.298 177.316 177.584 0.051 0.000 1.160 102 A CA 1.006 53.080 52.037 0.061 0.000 0.821 102 A CB -0.874 18.142 19.000 0.026 0.000 1.101 102 A HN -0.763 7.286 8.150 -0.005 0.098 0.515 103 G N 2.787 111.627 108.800 0.066 0.000 2.352 103 G HA2 -0.185 3.802 3.960 0.045 0.000 0.204 103 G HA3 -0.185 3.800 3.960 0.042 0.000 0.204 103 G C -0.316 174.627 174.900 0.071 0.000 1.004 103 G CA -0.097 45.036 45.100 0.054 0.000 0.648 103 G HN 0.400 8.735 8.290 0.076 0.000 0.491 104 T N -0.947 113.671 114.554 0.107 0.000 2.824 104 T HA 0.204 4.612 4.350 0.098 0.000 0.277 104 T C 0.337 175.100 174.700 0.104 0.000 0.975 104 T CA -1.335 60.838 62.100 0.121 0.000 0.966 104 T CB 1.320 70.303 68.868 0.192 0.000 1.054 104 T HN -0.817 7.433 8.240 0.128 0.067 0.533 105 A N -0.342 122.533 122.820 0.092 0.000 2.259 105 A HA 0.127 4.485 4.320 0.064 0.000 0.208 105 A C -0.604 177.020 177.584 0.066 0.000 1.201 105 A CA -0.002 52.079 52.037 0.073 0.000 0.824 105 A CB -0.026 19.016 19.000 0.070 0.000 0.838 105 A HN 0.544 8.753 8.150 0.099 0.000 0.485 106 I N -1.214 119.389 120.570 0.054 0.000 2.428 106 I HA -0.081 4.100 4.170 0.020 0.000 0.289 106 I C -0.866 175.236 176.117 -0.025 0.000 1.019 106 I CA 0.373 61.649 61.300 -0.040 0.000 1.351 106 I CB 0.913 38.707 38.000 -0.344 0.000 1.412 106 I HN -0.911 7.248 8.210 0.090 0.105 0.513 107 S N 7.439 123.136 115.700 -0.005 0.000 2.746 107 S HA 0.367 4.876 4.470 0.065 0.000 0.273 107 S C -1.515 173.126 174.600 0.068 0.000 1.172 107 S CA -1.092 57.131 58.200 0.039 0.000 1.116 107 S CB 1.050 64.271 63.200 0.035 0.000 1.057 107 S HN 0.030 8.351 8.310 0.019 0.000 0.483 108 I N 5.901 126.544 120.570 0.121 0.000 2.566 108 I HA 0.165 4.457 4.170 0.203 0.000 0.303 108 I C -0.963 175.264 176.117 0.185 0.000 0.983 108 I CA -0.567 60.863 61.300 0.216 0.000 1.235 108 I CB 1.959 40.203 38.000 0.406 0.000 1.386 108 I HN 0.392 8.687 8.210 0.143 0.000 0.494 109 V N 0.000 120.024 119.914 0.183 0.000 2.409 109 V HA 0.000 4.149 4.120 0.049 0.000 0.244 109 V CA 0.000 62.357 62.300 0.095 0.000 1.235 109 V CB 0.000 31.858 31.823 0.058 0.000 1.184 109 V HN 0.000 8.324 8.190 0.224 0.000 0.556