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 1c0v_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENLNMDLLY MAAAVMMGLA AIGAAIGIGI LGGKFLEGAA RQPDLIPLLR DATA SEQUENCE TQFFIVMGLV DAIPMIAVGL GLYVMFAVA 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 4.484 4.480 0.006 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 E N -0.562 119.634 120.200 -0.006 0.000 2.233 2 E HA -0.392 3.948 4.350 -0.016 0.000 0.199 2 E C 1.604 178.196 176.600 -0.012 0.000 1.004 2 E CA 3.353 59.744 56.400 -0.014 0.000 0.819 2 E CB -0.181 29.507 29.700 -0.021 0.000 0.738 2 E HN 0.441 8.797 8.360 -0.007 0.000 0.478 3 N N -2.144 116.555 118.700 -0.003 0.000 2.349 3 N HA -0.080 4.661 4.740 0.001 0.000 0.180 3 N C 1.334 176.858 175.510 0.022 0.000 1.024 3 N CA 2.109 55.163 53.050 0.005 0.000 0.869 3 N CB -0.603 37.886 38.487 0.003 0.000 1.022 3 N HN -0.083 8.254 8.380 -0.002 0.042 0.433 4 L N -3.189 118.046 121.223 0.019 0.000 2.465 4 L HA -0.040 4.316 4.340 0.027 0.000 0.224 4 L C 1.275 178.169 176.870 0.039 0.000 1.145 4 L CA 1.695 56.550 54.840 0.025 0.000 0.834 4 L CB -1.295 40.774 42.059 0.016 0.000 0.944 4 L HN -0.358 7.879 8.230 0.011 0.000 0.451 5 N N 1.488 120.211 118.700 0.038 0.000 2.062 5 N HA -0.321 4.445 4.740 0.043 0.000 0.191 5 N C 1.680 177.248 175.510 0.097 0.000 1.042 5 N CA 3.516 56.595 53.050 0.048 0.000 0.845 5 N CB -0.182 38.318 38.487 0.022 0.000 1.024 5 N HN 0.226 8.551 8.380 0.025 0.071 0.424 6 M N -2.323 117.353 119.600 0.127 0.000 2.267 6 M HA -0.316 4.410 4.480 0.410 0.000 0.263 6 M C 1.891 178.371 176.300 0.299 0.000 1.063 6 M CA 3.188 58.680 55.300 0.320 0.000 1.090 6 M CB -0.819 31.970 32.600 0.314 0.000 1.392 6 M HN -0.096 8.238 8.290 0.072 0.000 0.422 7 D N 0.098 120.587 120.400 0.148 0.000 2.103 7 D HA -0.195 4.468 4.640 0.038 0.000 0.199 7 D C 2.373 178.718 176.300 0.075 0.000 0.978 7 D CA 2.962 57.006 54.000 0.073 0.000 0.829 7 D CB 0.193 41.013 40.800 0.032 0.000 0.981 7 D HN -0.702 7.602 8.370 0.113 0.135 0.464 8 L N 0.108 121.377 121.223 0.076 0.000 2.005 8 L HA -0.245 4.126 4.340 0.051 0.000 0.207 8 L C 1.707 178.629 176.870 0.087 0.000 1.072 8 L CA 2.983 57.862 54.840 0.065 0.000 0.744 8 L CB -0.182 41.907 42.059 0.050 0.000 0.895 8 L HN -0.270 7.930 8.230 0.075 0.075 0.433 9 L N -1.977 119.310 121.223 0.107 0.000 1.970 9 L HA -0.462 3.925 4.340 0.078 0.000 0.212 9 L C 1.232 178.169 176.870 0.112 0.000 1.071 9 L CA 3.492 58.394 54.840 0.104 0.000 0.751 9 L CB -0.638 41.492 42.059 0.119 0.000 0.889 9 L HN 0.355 8.652 8.230 0.112 0.000 0.432 10 Y N -1.105 119.164 120.300 -0.053 0.000 2.053 10 Y HA -0.512 3.856 4.550 -0.303 0.000 0.277 10 Y C 1.975 177.837 175.900 -0.064 0.000 1.159 10 Y CA 3.058 61.030 58.100 -0.213 0.000 1.125 10 Y CB -0.395 37.805 38.460 -0.434 0.000 0.969 10 Y HN -0.473 7.852 8.280 0.247 0.104 0.492 11 M N -2.084 117.659 119.600 0.239 0.000 2.346 11 M HA -0.448 4.125 4.480 0.155 0.000 0.263 11 M C 1.569 177.938 176.300 0.114 0.000 1.064 11 M CA 3.009 58.391 55.300 0.137 0.000 1.083 11 M CB -0.389 32.240 32.600 0.049 0.000 1.399 11 M HN -0.317 8.081 8.290 0.181 0.000 0.435 12 A N -0.532 122.352 122.820 0.107 0.000 1.855 12 A HA -0.259 4.096 4.320 0.059 0.000 0.215 12 A C 1.616 179.244 177.584 0.072 0.000 1.191 12 A CA 2.957 55.038 52.037 0.074 0.000 0.613 12 A CB -1.085 17.953 19.000 0.064 0.000 0.829 12 A HN -0.575 7.456 8.150 0.121 0.191 0.442 13 A N -3.063 119.810 122.820 0.089 0.000 2.167 13 A HA -0.163 4.185 4.320 0.048 0.000 0.214 13 A C 1.546 179.172 177.584 0.070 0.000 1.151 13 A CA 1.910 53.990 52.037 0.072 0.000 0.735 13 A CB -0.369 18.687 19.000 0.093 0.000 0.802 13 A HN -0.163 8.049 8.150 0.102 0.000 0.467 14 A N -0.815 122.080 122.820 0.125 0.000 1.943 14 A HA -0.041 4.330 4.320 0.084 0.000 0.213 14 A C 1.360 178.983 177.584 0.066 0.000 1.181 14 A CA 2.552 54.662 52.037 0.122 0.000 0.653 14 A CB -0.181 18.954 19.000 0.225 0.000 0.833 14 A HN -0.091 7.996 8.150 0.160 0.159 0.451 15 V N -1.619 118.333 119.914 0.062 0.000 2.488 15 V HA -0.489 3.649 4.120 0.029 0.000 0.246 15 V C 2.335 178.444 176.094 0.025 0.000 1.046 15 V CA 4.032 66.354 62.300 0.037 0.000 1.053 15 V CB 0.118 31.962 31.823 0.035 0.000 0.679 15 V HN 0.016 8.142 8.190 0.081 0.112 0.458 16 M N -0.762 118.855 119.600 0.028 0.000 2.098 16 M HA -0.394 4.094 4.480 0.013 0.000 0.262 16 M C 1.922 178.226 176.300 0.006 0.000 1.072 16 M CA 4.326 59.636 55.300 0.017 0.000 1.133 16 M CB 0.263 32.875 32.600 0.020 0.000 1.344 16 M HN 0.087 8.293 8.290 0.041 0.108 0.414 17 M N -2.957 116.645 119.600 0.004 0.000 2.236 17 M HA -0.201 4.270 4.480 -0.015 0.000 0.266 17 M C 2.687 178.979 176.300 -0.012 0.000 1.070 17 M CA 3.659 58.952 55.300 -0.013 0.000 1.137 17 M CB -0.269 32.312 32.600 -0.031 0.000 1.378 17 M HN -0.340 7.835 8.290 0.013 0.123 0.426 18 G N -0.556 108.243 108.800 -0.002 0.000 2.453 18 G HA2 -0.270 3.685 3.960 -0.009 0.000 0.215 18 G HA3 -0.270 3.809 3.960 0.007 -0.115 0.215 18 G C 0.930 175.828 174.900 -0.004 0.000 1.201 18 G CA 1.914 47.013 45.100 -0.002 0.000 0.784 18 G HN -0.253 7.934 8.290 0.009 0.108 0.545 19 L N 0.454 121.677 121.223 0.000 0.000 2.201 19 L HA -0.304 4.033 4.340 -0.004 0.000 0.212 19 L C 1.183 178.048 176.870 -0.007 0.000 1.105 19 L CA 2.013 56.851 54.840 -0.003 0.000 0.775 19 L CB -0.228 41.832 42.059 0.002 0.000 0.913 19 L HN -0.428 7.693 8.230 0.006 0.113 0.440 20 A N -1.552 121.263 122.820 -0.008 0.000 1.878 20 A HA -0.181 4.131 4.320 -0.013 0.000 0.215 20 A C 1.461 179.034 177.584 -0.019 0.000 1.310 20 A CA 2.429 54.459 52.037 -0.013 0.000 0.612 20 A CB -0.858 18.135 19.000 -0.012 0.000 0.989 20 A HN 0.065 7.995 8.150 -0.006 0.216 0.472 21 A N -0.565 122.242 122.820 -0.021 0.000 1.958 21 A HA -0.338 3.965 4.320 -0.028 0.000 0.221 21 A C 2.183 179.752 177.584 -0.024 0.000 1.178 21 A CA 3.046 55.068 52.037 -0.026 0.000 0.642 21 A CB -0.583 18.400 19.000 -0.029 0.000 0.816 21 A HN -0.097 7.957 8.150 -0.020 0.084 0.453 22 I N -3.335 117.223 120.570 -0.021 0.000 2.703 22 I HA -0.187 3.970 4.170 -0.021 0.000 0.259 22 I C 1.799 177.904 176.117 -0.020 0.000 1.151 22 I CA 1.202 62.490 61.300 -0.019 0.000 1.470 22 I CB -0.523 37.468 38.000 -0.015 0.000 1.112 22 I HN -0.397 7.793 8.210 -0.018 0.009 0.437 23 G N 0.396 109.185 108.800 -0.018 0.000 2.446 23 G HA2 -0.385 3.564 3.960 -0.017 0.000 0.217 23 G HA3 -0.385 3.709 3.960 -0.016 -0.144 0.217 23 G C 0.828 175.713 174.900 -0.025 0.000 1.168 23 G CA 2.262 47.351 45.100 -0.018 0.000 0.771 23 G HN -0.281 7.794 8.290 -0.016 0.205 0.551 24 A N 1.233 124.036 122.820 -0.028 0.000 1.872 24 A HA -0.275 4.023 4.320 -0.036 0.000 0.214 24 A C 1.412 178.974 177.584 -0.036 0.000 1.187 24 A CA 2.929 54.945 52.037 -0.035 0.000 0.614 24 A CB -0.532 18.445 19.000 -0.039 0.000 0.826 24 A HN 0.391 8.526 8.150 -0.026 0.000 0.442 25 A N -0.331 122.470 122.820 -0.031 0.000 1.852 25 A HA -0.458 3.844 4.320 -0.031 0.000 0.217 25 A C 1.915 179.481 177.584 -0.029 0.000 1.215 25 A CA 3.147 55.166 52.037 -0.029 0.000 0.641 25 A CB -0.701 18.284 19.000 -0.025 0.000 0.838 25 A HN -0.445 7.688 8.150 -0.029 0.000 0.450 26 I N -2.920 117.635 120.570 -0.026 0.000 2.151 26 I HA -0.519 3.637 4.170 -0.023 0.000 0.243 26 I C 2.379 178.475 176.117 -0.034 0.000 1.080 26 I CA 1.800 63.084 61.300 -0.026 0.000 1.339 26 I CB -1.667 36.320 38.000 -0.022 0.000 1.039 26 I HN 0.297 8.389 8.210 -0.024 0.104 0.409 27 G N 0.065 108.841 108.800 -0.039 0.000 2.545 27 G HA2 -0.374 3.553 3.960 -0.056 0.000 0.217 27 G HA3 -0.374 3.554 3.960 -0.054 0.000 0.217 27 G C 1.620 176.478 174.900 -0.071 0.000 1.218 27 G CA 2.177 47.244 45.100 -0.055 0.000 0.787 27 G HN -0.393 7.876 8.290 -0.035 0.000 0.571 28 I N 1.740 122.273 120.570 -0.062 0.000 2.290 28 I HA -0.640 3.478 4.170 -0.086 0.000 0.253 28 I C 1.849 177.934 176.117 -0.053 0.000 1.112 28 I CA 3.626 64.887 61.300 -0.064 0.000 1.377 28 I CB -0.479 37.494 38.000 -0.045 0.000 1.060 28 I HN 0.480 8.659 8.210 -0.052 0.000 0.428 29 G N -1.531 107.245 108.800 -0.040 0.000 2.394 29 G HA2 -0.261 3.688 3.960 -0.019 0.000 0.215 29 G HA3 -0.261 3.695 3.960 -0.023 -0.009 0.215 29 G C 1.041 175.924 174.900 -0.029 0.000 1.165 29 G CA 1.899 46.983 45.100 -0.027 0.000 0.784 29 G HN -0.332 7.797 8.290 -0.040 0.137 0.535 30 I N 1.432 121.978 120.570 -0.041 0.000 2.188 30 I HA -0.224 3.930 4.170 -0.026 0.000 0.237 30 I C 1.855 177.939 176.117 -0.054 0.000 1.073 30 I CA 1.518 62.794 61.300 -0.040 0.000 1.359 30 I CB -0.893 37.082 38.000 -0.043 0.000 1.083 30 I HN 0.212 8.190 8.210 -0.045 0.205 0.412 31 L N -1.102 120.057 121.223 -0.106 0.000 2.012 31 L HA -0.347 3.910 4.340 -0.138 0.000 0.210 31 L C 2.310 179.103 176.870 -0.129 0.000 1.073 31 L CA 3.292 58.021 54.840 -0.185 0.000 0.748 31 L CB -0.468 41.362 42.059 -0.381 0.000 0.891 31 L HN 0.415 8.487 8.230 -0.109 0.093 0.431 32 G N -3.341 105.392 108.800 -0.112 0.000 2.402 32 G HA2 -0.271 3.673 3.960 -0.026 0.000 0.216 32 G HA3 -0.271 3.820 3.960 -0.031 -0.150 0.216 32 G C 0.900 175.836 174.900 0.060 0.000 1.162 32 G CA 1.919 47.005 45.100 -0.024 0.000 0.777 32 G HN -0.237 7.874 8.290 -0.118 0.109 0.539 33 G N 0.940 109.754 108.800 0.024 0.000 2.442 33 G HA2 -0.307 3.673 3.960 0.034 0.000 0.219 33 G HA3 -0.307 3.741 3.960 0.013 -0.080 0.219 33 G C 1.425 176.352 174.900 0.045 0.000 1.141 33 G CA 1.687 46.805 45.100 0.030 0.000 0.763 33 G HN -0.365 7.807 8.290 -0.005 0.115 0.554 34 K N 0.936 121.366 120.400 0.049 0.000 2.262 34 K HA 0.115 4.714 4.320 0.026 -0.264 0.200 34 K C 2.176 178.824 176.600 0.081 0.000 1.049 34 K CA 1.219 57.533 56.287 0.045 0.000 0.979 34 K CB -0.007 32.507 32.500 0.022 0.000 0.773 34 K HN -0.475 7.787 8.250 0.036 0.010 0.474 35 F N 1.593 121.506 119.950 -0.062 0.000 2.095 35 F HA -0.375 4.122 4.527 -0.050 0.000 0.298 35 F C 1.633 177.433 175.800 -0.000 0.000 1.104 35 F CA 3.586 61.562 58.000 -0.040 0.000 1.232 35 F CB 0.113 39.091 39.000 -0.036 0.000 0.987 35 F HN -0.013 8.242 8.300 0.237 0.188 0.475 36 L N -1.101 120.217 121.223 0.159 0.000 2.046 36 L HA -0.397 3.993 4.340 0.083 0.000 0.208 36 L C 1.195 178.070 176.870 0.009 0.000 1.077 36 L CA 3.263 58.150 54.840 0.077 0.000 0.747 36 L CB -0.436 41.672 42.059 0.081 0.000 0.896 36 L HN -0.387 7.966 8.230 0.205 0.000 0.432 37 E N -2.626 117.577 120.200 0.005 0.000 2.187 37 E HA -0.422 3.924 4.350 -0.007 0.000 0.199 37 E C 1.762 178.337 176.600 -0.042 0.000 1.004 37 E CA 2.682 59.074 56.400 -0.014 0.000 0.813 37 E CB -0.554 29.140 29.700 -0.011 0.000 0.736 37 E HN -0.055 8.320 8.360 0.027 0.000 0.468 38 G N -3.745 105.005 108.800 -0.084 0.000 2.510 38 G HA2 0.108 4.018 3.960 -0.082 0.000 0.212 38 G HA3 0.108 3.968 3.960 -0.166 0.000 0.212 38 G C 0.281 175.111 174.900 -0.118 0.000 1.151 38 G CA 0.283 45.313 45.100 -0.117 0.000 0.817 38 G HN -0.611 7.482 8.290 -0.096 0.139 0.534 39 A N 1.915 124.656 122.820 -0.132 0.000 2.015 39 A HA 0.073 4.332 4.320 -0.101 0.000 0.219 39 A C 0.841 178.407 177.584 -0.031 0.000 1.163 39 A CA 1.870 53.856 52.037 -0.085 0.000 0.646 39 A CB -0.546 18.427 19.000 -0.045 0.000 0.806 39 A HN -0.314 7.670 8.150 -0.150 0.075 0.448 40 A N -1.967 120.840 122.820 -0.022 0.000 1.940 40 A HA -0.236 4.086 4.320 0.003 0.000 0.219 40 A C 1.276 178.853 177.584 -0.012 0.000 1.176 40 A CA 2.409 54.441 52.037 -0.007 0.000 0.631 40 A CB -0.211 18.787 19.000 -0.005 0.000 0.814 40 A HN 0.195 8.196 8.150 -0.029 0.132 0.446 41 R N -2.845 117.642 120.500 -0.023 0.000 2.066 41 R HA -0.175 4.156 4.340 -0.015 0.000 0.232 41 R C 1.192 177.482 176.300 -0.017 0.000 1.131 41 R CA 1.303 57.391 56.100 -0.020 0.000 0.955 41 R CB -0.037 30.247 30.300 -0.027 0.000 0.851 41 R HN -0.591 7.642 8.270 -0.032 0.018 0.432 42 Q N -1.898 117.888 119.800 -0.022 0.000 2.260 42 Q HA 0.251 4.583 4.340 -0.013 0.000 0.238 42 Q C -2.153 173.844 176.000 -0.005 0.000 0.948 42 Q CA -1.511 54.282 55.803 -0.016 0.000 0.895 42 Q CB -0.309 28.416 28.738 -0.023 0.000 1.218 42 Q HN -0.539 7.711 8.270 -0.032 0.000 0.470 43 P HA -0.110 4.313 4.420 0.006 0.000 0.270 43 P C -0.960 176.349 177.300 0.014 0.000 1.221 43 P CA -0.372 62.731 63.100 0.006 0.000 0.788 43 P CB 0.852 32.555 31.700 0.006 0.000 0.904 44 D N -2.819 117.592 120.400 0.019 0.000 2.413 44 D HA -0.110 4.552 4.640 0.038 0.000 0.237 44 D C -0.559 175.761 176.300 0.033 0.000 1.171 44 D CA 0.884 54.902 54.000 0.031 0.000 0.839 44 D CB -0.366 40.453 40.800 0.031 0.000 0.950 44 D HN 0.246 8.626 8.370 0.016 0.000 0.499 45 L N -1.676 119.563 121.223 0.026 0.000 2.347 45 L HA 0.019 4.374 4.340 0.026 0.000 0.196 45 L C 0.549 177.436 176.870 0.029 0.000 1.072 45 L CA 1.921 56.775 54.840 0.024 0.000 0.817 45 L CB 0.629 42.697 42.059 0.015 0.000 1.029 45 L HN -0.622 7.503 8.230 0.021 0.117 0.478 46 I N -1.742 118.843 120.570 0.026 0.000 2.270 46 I HA 0.021 4.206 4.170 0.024 0.000 0.239 46 I C -0.630 175.520 176.117 0.054 0.000 1.080 46 I CA 3.224 64.541 61.300 0.028 0.000 1.383 46 I CB -2.759 35.249 38.000 0.014 0.000 1.097 46 I HN -0.178 8.044 8.210 0.020 0.000 0.420 47 P HA -0.178 4.308 4.420 0.110 0.000 0.220 47 P C 1.333 178.737 177.300 0.173 0.000 1.148 47 P CA 2.847 66.004 63.100 0.094 0.000 0.803 47 P CB -0.701 31.015 31.700 0.027 0.000 0.782 48 L N -3.100 118.195 121.223 0.120 0.000 2.127 48 L HA -0.263 4.166 4.340 0.149 0.000 0.211 48 L C 1.575 178.526 176.870 0.135 0.000 1.089 48 L CA 2.767 57.681 54.840 0.124 0.000 0.757 48 L CB -0.228 41.878 42.059 0.078 0.000 0.899 48 L HN -0.209 8.041 8.230 0.083 0.030 0.434 49 L N -2.887 118.406 121.223 0.116 0.000 2.027 49 L HA -0.244 4.142 4.340 0.077 0.000 0.206 49 L C 1.333 178.289 176.870 0.145 0.000 1.074 49 L CA 3.086 57.981 54.840 0.093 0.000 0.745 49 L CB -0.830 41.254 42.059 0.041 0.000 0.898 49 L HN -0.461 7.686 8.230 0.100 0.143 0.433 50 R N -1.870 118.767 120.500 0.229 0.000 2.090 50 R HA -0.216 4.248 4.340 0.206 0.000 0.228 50 R C 2.479 179.060 176.300 0.468 0.000 1.110 50 R CA 3.021 59.341 56.100 0.367 0.000 0.973 50 R CB -0.870 29.765 30.300 0.559 0.000 0.869 50 R HN -0.681 7.719 8.270 0.217 0.000 0.440 51 T N 2.398 117.301 114.554 0.582 0.000 2.720 51 T HA -0.448 4.111 4.350 0.349 0.000 0.268 51 T C 1.867 176.666 174.700 0.164 0.000 1.037 51 T CA 5.228 67.585 62.100 0.430 0.000 1.144 51 T CB -0.195 68.928 68.868 0.425 0.000 0.864 51 T HN 0.588 9.025 8.240 0.528 0.120 0.444 52 Q N 0.907 120.800 119.800 0.155 0.000 2.083 52 Q HA -0.258 4.120 4.340 0.063 0.000 0.198 52 Q C 2.081 178.115 176.000 0.057 0.000 0.969 52 Q CA 2.613 58.469 55.803 0.089 0.000 0.838 52 Q CB -0.826 27.963 28.738 0.086 0.000 0.900 52 Q HN -0.328 8.049 8.270 0.187 0.005 0.436 53 F N 2.615 122.501 119.950 -0.107 0.000 2.147 53 F HA -0.434 3.991 4.527 -0.169 0.000 0.301 53 F C 1.609 177.218 175.800 -0.319 0.000 1.084 53 F CA 3.122 60.980 58.000 -0.236 0.000 1.268 53 F CB -0.026 38.769 39.000 -0.342 0.000 1.009 53 F HN -0.324 8.039 8.300 0.209 0.063 0.486 54 F N -1.764 118.007 119.950 -0.299 0.000 2.123 54 F HA -0.325 3.865 4.527 -0.560 0.000 0.289 54 F C 1.917 177.527 175.800 -0.316 0.000 1.099 54 F CA 3.752 61.484 58.000 -0.447 0.000 1.234 54 F CB -0.097 38.538 39.000 -0.608 0.000 1.034 54 F HN -0.426 7.793 8.300 -0.108 0.016 0.479 55 I N -1.084 119.469 120.570 -0.028 0.000 2.185 55 I HA -0.667 3.479 4.170 -0.039 0.000 0.246 55 I C 2.006 178.086 176.117 -0.061 0.000 1.088 55 I CA 4.319 65.597 61.300 -0.037 0.000 1.347 55 I CB -0.386 37.609 38.000 -0.008 0.000 1.041 55 I HN -0.227 7.979 8.210 -0.007 0.000 0.415 56 V N -1.097 118.766 119.914 -0.085 0.000 2.407 56 V HA -0.430 3.653 4.120 -0.062 0.000 0.245 56 V C 1.685 177.690 176.094 -0.149 0.000 1.041 56 V CA 3.865 66.110 62.300 -0.092 0.000 1.040 56 V CB -0.492 31.292 31.823 -0.065 0.000 0.671 56 V HN 0.436 8.462 8.190 -0.084 0.114 0.455 57 M N -0.046 119.388 119.600 -0.276 0.000 2.255 57 M HA -0.408 3.876 4.480 -0.326 0.000 0.259 57 M C 1.887 178.083 176.300 -0.174 0.000 1.071 57 M CA 3.473 58.572 55.300 -0.336 0.000 1.074 57 M CB -0.327 31.922 32.600 -0.584 0.000 1.384 57 M HN -0.153 7.755 8.290 -0.340 0.178 0.415 58 G N -2.665 106.063 108.800 -0.121 0.000 2.486 58 G HA2 -0.097 3.820 3.960 -0.072 0.000 0.210 58 G HA3 -0.097 3.825 3.960 -0.063 0.000 0.210 58 G C 0.531 175.393 174.900 -0.062 0.000 1.168 58 G CA 0.939 45.993 45.100 -0.076 0.000 0.820 58 G HN -0.356 7.726 8.290 -0.123 0.134 0.544 59 L N 0.342 121.529 121.223 -0.060 0.000 2.353 59 L HA -0.250 4.066 4.340 -0.039 0.000 0.220 59 L C 1.536 178.379 176.870 -0.045 0.000 1.133 59 L CA 2.200 57.013 54.840 -0.045 0.000 0.798 59 L CB -0.204 41.832 42.059 -0.038 0.000 0.922 59 L HN -0.363 7.769 8.230 -0.066 0.059 0.445 60 V N -1.407 118.473 119.914 -0.057 0.000 3.125 60 V HA -0.129 3.968 4.120 -0.039 0.000 0.249 60 V C 0.103 176.169 176.094 -0.046 0.000 1.113 60 V CA 1.816 64.087 62.300 -0.050 0.000 1.106 60 V CB -0.047 31.740 31.823 -0.059 0.000 0.768 60 V HN 0.044 8.127 8.190 -0.073 0.063 0.468 61 D N -0.660 119.709 120.400 -0.053 0.000 2.264 61 D HA -0.155 4.461 4.640 -0.041 0.000 0.208 61 D C 1.077 177.357 176.300 -0.033 0.000 0.966 61 D CA 2.581 56.555 54.000 -0.043 0.000 0.864 61 D CB 0.463 41.235 40.800 -0.047 0.000 0.933 61 D HN -0.695 7.521 8.370 -0.063 0.117 0.499 62 A N -0.806 121.994 122.820 -0.033 0.000 1.850 62 A HA -0.186 4.118 4.320 -0.027 0.000 0.212 62 A C 1.112 178.679 177.584 -0.028 0.000 1.208 62 A CA 2.865 54.884 52.037 -0.030 0.000 0.609 62 A CB -0.060 18.921 19.000 -0.031 0.000 0.860 62 A HN -0.825 7.263 8.150 -0.037 0.040 0.448 63 I N -1.701 118.853 120.570 -0.028 0.000 2.227 63 I HA -0.411 3.743 4.170 -0.027 0.000 0.250 63 I C -0.656 175.448 176.117 -0.022 0.000 1.087 63 I CA 4.170 65.455 61.300 -0.025 0.000 1.352 63 I CB -2.955 35.031 38.000 -0.024 0.000 1.043 63 I HN 0.221 8.413 8.210 -0.030 0.000 0.425 64 P HA 0.001 4.413 4.420 -0.013 0.000 0.214 64 P C 1.404 178.696 177.300 -0.013 0.000 1.163 64 P CA 2.256 65.347 63.100 -0.015 0.000 0.881 64 P CB -0.199 31.492 31.700 -0.014 0.000 0.775 65 M N -3.123 116.469 119.600 -0.014 0.000 2.267 65 M HA -0.266 4.211 4.480 -0.005 0.000 0.263 65 M C 2.402 178.694 176.300 -0.014 0.000 1.063 65 M CA 2.185 57.479 55.300 -0.011 0.000 1.090 65 M CB -0.952 31.642 32.600 -0.011 0.000 1.392 65 M HN -0.791 7.489 8.290 -0.017 0.000 0.422 66 I N -0.232 120.325 120.570 -0.022 0.000 2.339 66 I HA -0.329 3.820 4.170 -0.035 0.000 0.245 66 I C 0.710 176.808 176.117 -0.031 0.000 1.096 66 I CA 2.966 64.247 61.300 -0.032 0.000 1.408 66 I CB 0.078 38.054 38.000 -0.040 0.000 1.092 66 I HN 0.923 8.984 8.210 -0.022 0.135 0.423 67 A N 0.046 122.852 122.820 -0.023 0.000 1.978 67 A HA -0.311 3.995 4.320 -0.023 0.000 0.220 67 A C 2.058 179.638 177.584 -0.007 0.000 1.170 67 A CA 3.167 55.194 52.037 -0.018 0.000 0.636 67 A CB -0.807 18.185 19.000 -0.013 0.000 0.810 67 A HN -0.347 7.681 8.150 -0.022 0.109 0.448 68 V N -2.533 117.379 119.914 -0.003 0.000 2.379 68 V HA -0.379 3.747 4.120 0.010 0.000 0.245 68 V C 2.037 178.140 176.094 0.015 0.000 1.044 68 V CA 3.477 65.781 62.300 0.007 0.000 1.036 68 V CB -0.985 30.842 31.823 0.007 0.000 0.664 68 V HN 0.339 8.508 8.190 -0.007 0.017 0.453 69 G N -0.600 108.204 108.800 0.008 0.000 2.432 69 G HA2 -0.277 3.706 3.960 0.038 0.000 0.219 69 G HA3 -0.277 3.686 3.960 0.004 0.000 0.219 69 G C 1.477 176.395 174.900 0.030 0.000 1.135 69 G CA 2.045 47.156 45.100 0.019 0.000 0.767 69 G HN -0.344 7.764 8.290 -0.003 0.180 0.550 70 L N 1.537 122.756 121.223 -0.007 0.000 2.046 70 L HA -0.304 3.999 4.340 -0.062 0.000 0.208 70 L C 2.243 179.144 176.870 0.052 0.000 1.077 70 L CA 2.285 57.117 54.840 -0.014 0.000 0.747 70 L CB -0.211 41.824 42.059 -0.041 0.000 0.896 70 L HN 0.492 8.505 8.230 -0.018 0.206 0.432 71 G N -1.107 107.718 108.800 0.041 0.000 2.434 71 G HA2 -0.344 3.644 3.960 0.046 0.000 0.214 71 G HA3 -0.344 3.636 3.960 0.034 0.000 0.214 71 G C 1.140 176.081 174.900 0.068 0.000 1.202 71 G CA 1.965 47.093 45.100 0.048 0.000 0.788 71 G HN -0.344 7.865 8.290 0.024 0.095 0.539 72 L N 1.188 122.450 121.223 0.064 0.000 2.079 72 L HA -0.451 3.921 4.340 0.053 0.000 0.210 72 L C 1.915 178.835 176.870 0.084 0.000 1.081 72 L CA 2.752 57.631 54.840 0.065 0.000 0.752 72 L CB -0.291 41.802 42.059 0.056 0.000 0.896 72 L HN -0.128 8.134 8.230 0.053 0.000 0.433 73 Y N -0.404 119.871 120.300 -0.041 0.000 2.242 73 Y HA -0.419 4.059 4.550 -0.120 0.000 0.291 73 Y C 1.643 177.552 175.900 0.016 0.000 1.137 73 Y CA 3.640 61.682 58.100 -0.098 0.000 1.181 73 Y CB -0.012 38.311 38.460 -0.228 0.000 0.989 73 Y HN 0.029 8.215 8.280 0.172 0.198 0.527 74 V N -0.159 119.890 119.914 0.224 0.000 2.392 74 V HA -0.565 3.685 4.120 0.216 0.000 0.249 74 V C 1.943 178.093 176.094 0.095 0.000 1.059 74 V CA 3.789 66.186 62.300 0.161 0.000 1.051 74 V CB -0.738 31.144 31.823 0.099 0.000 0.658 74 V HN 0.125 8.232 8.190 0.195 0.200 0.455 75 M N 1.046 120.689 119.600 0.071 0.000 2.086 75 M HA -0.259 4.386 4.480 0.020 -0.153 0.261 75 M C 2.496 178.807 176.300 0.019 0.000 1.067 75 M CA 2.080 57.402 55.300 0.037 0.000 1.116 75 M CB -0.283 32.339 32.600 0.036 0.000 1.348 75 M HN -0.365 7.856 8.290 0.081 0.117 0.407 76 F N 1.379 121.236 119.950 -0.155 0.000 2.154 76 F HA -0.401 4.046 4.527 -0.133 0.000 0.301 76 F C 0.767 176.461 175.800 -0.177 0.000 1.087 76 F CA 2.843 60.715 58.000 -0.214 0.000 1.274 76 F CB -0.097 38.640 39.000 -0.440 0.000 1.009 76 F HN -0.414 7.869 8.300 0.106 0.080 0.485 77 A N -2.399 120.439 122.820 0.030 0.000 2.014 77 A HA -0.108 4.162 4.320 -0.083 0.000 0.218 77 A C -0.610 176.920 177.584 -0.089 0.000 1.163 77 A CA 1.384 53.417 52.037 -0.007 0.000 0.652 77 A CB 0.783 19.869 19.000 0.144 0.000 0.808 77 A HN -0.334 7.771 8.150 0.129 0.122 0.449 78 V N -8.154 111.717 119.914 -0.071 0.000 2.674 78 V HA 0.239 4.304 4.120 -0.091 0.000 0.279 78 V C -1.751 174.311 176.094 -0.053 0.000 1.051 78 V CA -2.247 60.015 62.300 -0.063 0.000 0.912 78 V CB 1.285 33.093 31.823 -0.025 0.000 1.044 78 V HN -0.524 7.467 8.190 -0.043 0.174 0.464 79 A N 0.000 122.775 122.820 -0.075 0.000 2.254 79 A HA 0.000 4.296 4.320 -0.040 0.000 0.244 79 A CA 0.000 52.006 52.037 -0.052 0.000 0.836 79 A CB 0.000 18.962 19.000 -0.063 0.000 0.831 79 A HN 0.000 8.088 8.150 -0.104 0.000 0.486