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 1mxl_18_C DATA FIRST_RESID 1 DATA SEQUENCE MDDIYKAAVE QLTEEQKNEF KAAFDIFVLG AEDGCISTKE LGKVMRMLGQ DATA SEQUENCE NPTPEELQEM IDEVDEDGSG TVDFDEFLVM MVRCMKDDS 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 4.482 4.480 0.003 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.006 0.000 1.302 2 D N 1.796 122.194 120.400 -0.003 0.000 4.844 2 D HA -0.112 4.520 4.640 -0.013 0.000 0.239 2 D C -1.810 174.488 176.300 -0.003 0.000 1.115 2 D CA 0.600 54.604 54.000 0.006 0.000 1.241 2 D CB 0.512 41.339 40.800 0.047 0.000 0.748 2 D HN -0.325 8.037 8.370 -0.012 0.000 0.368 3 D N 1.423 121.788 120.400 -0.058 0.000 3.244 3 D HA 0.114 4.749 4.640 -0.007 0.000 0.292 3 D C -0.604 175.619 176.300 -0.129 0.000 1.652 3 D CA 0.007 53.975 54.000 -0.053 0.000 0.803 3 D CB 0.768 41.547 40.800 -0.035 0.000 1.390 3 D HN -0.166 8.138 8.370 -0.109 0.000 0.528 4 I N -1.745 118.645 120.570 -0.299 0.000 3.783 4 I HA -0.034 3.995 4.170 -0.234 0.000 0.310 4 I C 0.206 176.065 176.117 -0.429 0.000 1.274 4 I CA 0.797 61.855 61.300 -0.403 0.000 1.294 4 I CB -0.033 37.625 38.000 -0.571 0.000 1.051 4 I HN -0.284 7.705 8.210 -0.368 0.000 0.435 5 Y N -1.575 118.713 120.300 -0.020 0.000 2.259 5 Y HA -0.194 4.339 4.550 -0.029 0.000 0.285 5 Y C 1.664 177.544 175.900 -0.033 0.000 1.130 5 Y CA 2.158 60.241 58.100 -0.029 0.000 1.144 5 Y CB -0.055 38.384 38.460 -0.034 0.000 1.093 5 Y HN -0.316 7.776 8.280 -0.242 0.043 0.507 6 K N -0.761 119.729 120.400 0.152 0.000 2.113 6 K HA -0.428 3.918 4.320 0.044 0.000 0.208 6 K C 1.845 178.461 176.600 0.026 0.000 1.047 6 K CA 3.776 60.100 56.287 0.060 0.000 0.928 6 K CB -0.311 32.218 32.500 0.050 0.000 0.716 6 K HN 0.195 8.570 8.250 0.210 0.000 0.446 7 A N -2.164 120.662 122.820 0.011 0.000 1.898 7 A HA -0.217 4.102 4.320 -0.003 0.000 0.216 7 A C 1.642 179.225 177.584 -0.003 0.000 1.181 7 A CA 2.877 54.910 52.037 -0.006 0.000 0.620 7 A CB -0.858 18.125 19.000 -0.028 0.000 0.819 7 A HN 0.107 8.251 8.150 0.008 0.011 0.442 8 A N -4.465 118.353 122.820 -0.002 0.000 2.121 8 A HA -0.193 4.130 4.320 0.005 0.000 0.218 8 A C 1.067 178.667 177.584 0.027 0.000 1.154 8 A CA 2.156 54.200 52.037 0.012 0.000 0.679 8 A CB -0.555 18.455 19.000 0.016 0.000 0.795 8 A HN -0.466 7.599 8.150 -0.010 0.079 0.458 9 V N -2.095 117.831 119.914 0.019 0.000 2.379 9 V HA -0.430 3.693 4.120 0.006 0.000 0.243 9 V C 1.937 178.034 176.094 0.005 0.000 1.035 9 V CA 3.721 66.021 62.300 0.001 0.000 1.035 9 V CB -0.241 31.566 31.823 -0.027 0.000 0.673 9 V HN -0.643 7.379 8.190 0.020 0.180 0.457 10 E N 0.598 120.801 120.200 0.004 0.000 2.209 10 E HA -0.343 4.010 4.350 0.005 0.000 0.196 10 E C 1.712 178.320 176.600 0.014 0.000 0.993 10 E CA 2.717 59.121 56.400 0.007 0.000 0.819 10 E CB -0.249 29.453 29.700 0.005 0.000 0.745 10 E HN -0.636 7.726 8.360 0.004 0.000 0.477 11 Q N -3.387 116.423 119.800 0.016 0.000 2.322 11 Q HA -0.091 4.258 4.340 0.015 0.000 0.203 11 Q C 0.316 176.334 176.000 0.031 0.000 0.923 11 Q CA -0.148 55.667 55.803 0.019 0.000 0.949 11 Q CB 0.303 29.050 28.738 0.014 0.000 1.039 11 Q HN -0.658 7.589 8.270 0.015 0.032 0.496 12 L N -0.345 120.903 121.223 0.043 0.000 2.506 12 L HA -0.284 4.105 4.340 0.082 0.000 0.281 12 L C 0.663 177.563 176.870 0.051 0.000 1.228 12 L CA 1.080 55.961 54.840 0.068 0.000 0.850 12 L CB 0.461 42.573 42.059 0.089 0.000 1.110 12 L HN -0.448 7.596 8.230 0.035 0.206 0.496 13 T N -1.028 113.554 114.554 0.046 0.000 2.889 13 T HA 0.174 4.539 4.350 0.024 0.000 0.291 13 T C 0.728 175.446 174.700 0.031 0.000 0.995 13 T CA -1.744 60.372 62.100 0.027 0.000 1.092 13 T CB 1.524 70.399 68.868 0.012 0.000 0.954 13 T HN -0.225 8.227 8.240 0.052 -0.180 0.506 14 E N 4.179 124.394 120.200 0.025 0.000 2.147 14 E HA -0.521 3.851 4.350 0.038 0.000 0.199 14 E C 2.198 178.812 176.600 0.023 0.000 1.005 14 E CA 4.030 60.446 56.400 0.028 0.000 0.810 14 E CB 0.019 29.730 29.700 0.018 0.000 0.736 14 E HN 0.751 9.123 8.360 0.020 0.000 0.460 15 E N -1.633 118.572 120.200 0.008 0.000 2.051 15 E HA -0.193 4.156 4.350 -0.002 0.000 0.189 15 E C 2.091 178.677 176.600 -0.023 0.000 0.979 15 E CA 2.587 58.983 56.400 -0.006 0.000 0.803 15 E CB -0.375 29.316 29.700 -0.015 0.000 0.761 15 E HN 0.024 8.373 8.360 0.006 0.015 0.451 16 Q N -0.588 119.192 119.800 -0.033 0.000 2.077 16 Q HA -0.365 3.868 4.340 -0.178 0.000 0.206 16 Q C 2.089 178.054 176.000 -0.059 0.000 0.989 16 Q CA 3.195 58.938 55.803 -0.099 0.000 0.853 16 Q CB -0.435 28.276 28.738 -0.046 0.000 0.907 16 Q HN -0.020 8.240 8.270 -0.017 0.000 0.418 17 K N -1.892 118.558 120.400 0.085 0.000 2.113 17 K HA -0.393 4.146 4.320 0.365 0.000 0.208 17 K C 2.452 179.167 176.600 0.193 0.000 1.047 17 K CA 3.569 59.984 56.287 0.213 0.000 0.928 17 K CB -0.339 32.262 32.500 0.169 0.000 0.716 17 K HN -0.173 8.121 8.250 0.072 0.000 0.446 18 N N -2.378 116.371 118.700 0.081 0.000 2.331 18 N HA -0.220 4.569 4.740 0.082 0.000 0.180 18 N C 1.991 177.517 175.510 0.027 0.000 1.019 18 N CA 2.883 55.968 53.050 0.057 0.000 0.881 18 N CB 0.076 38.574 38.487 0.019 0.000 0.972 18 N HN -0.274 8.010 8.380 0.047 0.123 0.435 19 E N 0.736 120.897 120.200 -0.065 0.000 2.152 19 E HA -0.252 4.047 4.350 -0.085 0.000 0.192 19 E C 2.097 178.629 176.600 -0.113 0.000 0.983 19 E CA 2.806 59.114 56.400 -0.153 0.000 0.818 19 E CB -0.093 29.412 29.700 -0.325 0.000 0.758 19 E HN -0.192 7.957 8.360 -0.092 0.155 0.467 20 F N -0.871 119.116 119.950 0.062 0.000 2.128 20 F HA -0.210 4.346 4.527 0.048 0.000 0.295 20 F C 1.915 177.772 175.800 0.095 0.000 1.100 20 F CA 2.110 60.138 58.000 0.046 0.000 1.260 20 F CB -0.216 38.762 39.000 -0.037 0.000 1.009 20 F HN -0.609 7.663 8.300 -0.020 0.015 0.476 21 K N -1.569 119.069 120.400 0.396 0.000 2.242 21 K HA -0.463 3.997 4.320 0.233 0.000 0.206 21 K C 1.939 178.664 176.600 0.209 0.000 1.045 21 K CA 3.192 59.629 56.287 0.250 0.000 0.930 21 K CB -0.390 32.167 32.500 0.096 0.000 0.726 21 K HN -0.460 8.036 8.250 0.410 0.000 0.462 22 A N -1.941 120.962 122.820 0.140 0.000 1.825 22 A HA -0.165 4.199 4.320 0.073 0.000 0.214 22 A C 1.598 179.224 177.584 0.069 0.000 1.206 22 A CA 2.827 54.915 52.037 0.086 0.000 0.609 22 A CB -0.891 18.143 19.000 0.057 0.000 0.851 22 A HN -0.799 7.388 8.150 0.136 0.044 0.445 23 A N -1.880 120.974 122.820 0.057 0.000 2.084 23 A HA -0.276 4.057 4.320 0.021 0.000 0.221 23 A C 1.944 179.393 177.584 -0.225 0.000 1.161 23 A CA 2.572 54.583 52.037 -0.043 0.000 0.653 23 A CB -0.776 18.262 19.000 0.065 0.000 0.802 23 A HN -0.194 8.012 8.150 0.094 0.000 0.457 24 F N -2.171 117.560 119.950 -0.364 0.000 2.234 24 F HA -0.216 4.002 4.527 -0.515 0.000 0.296 24 F C 0.841 176.601 175.800 -0.067 0.000 1.089 24 F CA 2.689 60.472 58.000 -0.361 0.000 1.343 24 F CB 0.743 39.571 39.000 -0.288 0.000 1.040 24 F HN -0.054 8.124 8.300 0.042 0.148 0.498 25 D N -0.232 120.067 120.400 -0.169 0.000 2.178 25 D HA -0.287 4.104 4.640 -0.415 0.000 0.202 25 D C 1.390 177.608 176.300 -0.138 0.000 0.974 25 D CA 3.639 57.507 54.000 -0.221 0.000 0.841 25 D CB 0.326 41.109 40.800 -0.028 0.000 0.953 25 D HN -0.383 7.924 8.370 0.062 0.100 0.478 26 I N -2.317 118.253 120.570 -0.001 0.000 2.400 26 I HA -0.273 3.924 4.170 0.045 0.000 0.248 26 I C 2.503 178.740 176.117 0.201 0.000 1.109 26 I CA 2.655 64.018 61.300 0.104 0.000 1.425 26 I CB 0.333 38.443 38.000 0.184 0.000 1.094 26 I HN -0.697 7.508 8.210 0.019 0.017 0.425 27 F N -0.478 119.441 119.950 -0.051 0.000 2.373 27 F HA -0.198 4.355 4.527 0.044 0.000 0.300 27 F C 0.557 176.302 175.800 -0.091 0.000 1.080 27 F CA 1.953 59.951 58.000 -0.002 0.000 1.417 27 F CB -0.304 38.771 39.000 0.125 0.000 1.070 27 F HN -0.373 8.181 8.300 0.424 0.000 0.546 28 V N -7.609 112.278 119.914 -0.044 0.000 3.346 28 V HA 0.274 4.353 4.120 -0.069 0.000 0.309 28 V C 0.829 176.861 176.094 -0.103 0.000 1.457 28 V CA -2.359 59.865 62.300 -0.127 0.000 1.069 28 V CB -0.292 31.341 31.823 -0.317 0.000 0.944 28 V HN -0.739 7.333 8.190 -0.099 0.058 0.449 29 L N 2.533 123.714 121.223 -0.070 0.000 2.263 29 L HA -0.237 4.066 4.340 -0.061 0.000 0.216 29 L C 1.050 177.897 176.870 -0.039 0.000 1.111 29 L CA 2.274 57.084 54.840 -0.049 0.000 0.773 29 L CB -0.502 41.547 42.059 -0.017 0.000 0.906 29 L HN 0.050 8.047 8.230 -0.041 0.208 0.439 30 G N -4.757 104.020 108.800 -0.039 0.000 2.986 30 G HA2 0.044 3.988 3.960 -0.027 0.000 0.213 30 G HA3 0.044 3.985 3.960 -0.033 0.000 0.213 30 G C -1.033 173.847 174.900 -0.032 0.000 1.156 30 G CA -0.395 44.686 45.100 -0.033 0.000 0.763 30 G HN 0.150 8.365 8.290 -0.043 0.050 0.547 31 A N 0.076 122.872 122.820 -0.040 0.000 2.256 31 A HA 0.129 4.436 4.320 -0.022 0.000 0.318 31 A C -1.436 176.131 177.584 -0.030 0.000 1.103 31 A CA -0.488 51.531 52.037 -0.031 0.000 0.860 31 A CB 1.736 20.716 19.000 -0.032 0.000 1.182 31 A HN -0.236 7.672 8.150 -0.052 0.212 0.501 32 E N -1.290 118.899 120.200 -0.017 0.000 2.367 32 E HA -0.062 4.276 4.350 -0.019 0.000 0.204 32 E C 1.170 177.767 176.600 -0.005 0.000 0.840 32 E CA 1.055 57.447 56.400 -0.013 0.000 1.051 32 E CB 0.505 30.200 29.700 -0.008 0.000 1.051 32 E HN 0.397 8.751 8.360 -0.011 0.000 0.509 33 D N 0.006 120.408 120.400 0.003 0.000 2.144 33 D HA -0.106 4.543 4.640 0.015 0.000 0.200 33 D C 0.190 176.507 176.300 0.029 0.000 0.978 33 D CA 1.207 55.217 54.000 0.017 0.000 0.833 33 D CB 0.284 41.098 40.800 0.023 0.000 0.961 33 D HN 0.165 8.536 8.370 0.002 0.000 0.470 34 G N -2.635 106.178 108.800 0.022 0.000 2.441 34 G HA2 -0.223 3.715 3.960 -0.035 0.000 0.139 34 G HA3 -0.223 3.792 3.960 0.092 0.000 0.139 34 G C -1.600 173.355 174.900 0.091 0.000 1.067 34 G CA -0.473 44.651 45.100 0.040 0.000 0.766 34 G HN 0.168 8.463 8.290 0.008 0.000 0.484 35 C N -4.202 115.127 119.300 0.050 0.000 3.340 35 C HA 0.920 5.610 4.460 0.183 -0.119 0.333 35 C C -2.344 172.688 174.990 0.070 0.000 1.464 35 C CA -3.153 55.927 59.018 0.104 0.000 1.337 35 C CB 3.268 31.064 27.740 0.094 0.000 1.740 35 C HN -0.750 7.486 8.230 0.011 0.000 0.450 36 I N -2.916 117.719 120.570 0.108 0.000 2.910 36 I HA 0.185 4.373 4.170 0.029 0.000 0.310 36 I C -0.979 175.160 176.117 0.037 0.000 1.043 36 I CA -0.781 60.562 61.300 0.071 0.000 1.053 36 I CB 3.749 41.841 38.000 0.153 0.000 1.242 36 I HN -0.294 8.077 8.210 0.145 -0.074 0.452 37 S N -0.126 115.571 115.700 -0.005 0.000 2.968 37 S HA 0.480 5.103 4.470 0.002 -0.152 0.243 37 S C -0.132 174.446 174.600 -0.037 0.000 0.799 37 S CA -0.543 57.651 58.200 -0.011 0.000 1.101 37 S CB 0.678 63.874 63.200 -0.006 0.000 1.313 37 S HN 0.777 9.412 8.310 -0.031 -0.344 0.521 38 T N -0.519 113.995 114.554 -0.066 0.000 12.655 38 T HA -0.585 3.689 4.350 -0.126 0.000 0.417 38 T C 0.462 175.106 174.700 -0.094 0.000 1.457 38 T CA 3.269 65.314 62.100 -0.090 0.000 2.398 38 T CB -1.889 66.944 68.868 -0.058 0.000 2.819 38 T HN 0.069 8.267 8.240 -0.071 0.000 0.750 39 K N 2.042 122.403 120.400 -0.065 0.000 2.173 39 K HA -0.463 3.825 4.320 -0.053 0.000 0.207 39 K C 1.275 177.830 176.600 -0.075 0.000 1.046 39 K CA 3.629 59.882 56.287 -0.058 0.000 0.929 39 K CB -0.196 32.280 32.500 -0.040 0.000 0.720 39 K HN 0.088 8.214 8.250 -0.050 0.093 0.453 40 E N -4.611 115.532 120.200 -0.094 0.000 2.318 40 E HA -0.146 4.154 4.350 -0.083 0.000 0.193 40 E C 1.944 178.418 176.600 -0.210 0.000 0.998 40 E CA 2.160 58.492 56.400 -0.113 0.000 0.859 40 E CB -0.649 28.998 29.700 -0.089 0.000 0.812 40 E HN 0.242 8.523 8.360 -0.088 0.027 0.492 41 L N 0.609 121.667 121.223 -0.274 0.000 2.034 41 L HA -0.239 3.642 4.340 -0.765 0.000 0.203 41 L C 1.606 178.326 176.870 -0.251 0.000 1.074 41 L CA 2.574 57.154 54.840 -0.434 0.000 0.748 41 L CB -0.258 41.584 42.059 -0.363 0.000 0.905 41 L HN -0.005 7.915 8.230 -0.205 0.187 0.439 42 G N -2.546 106.161 108.800 -0.155 0.000 2.547 42 G HA2 -0.558 3.352 3.960 -0.083 0.000 0.221 42 G HA3 -0.558 3.358 3.960 -0.073 0.000 0.221 42 G C 0.808 175.664 174.900 -0.074 0.000 1.140 42 G CA 2.488 47.533 45.100 -0.093 0.000 0.760 42 G HN 0.295 8.498 8.290 -0.146 0.000 0.583 43 K N 0.685 121.040 120.400 -0.076 0.000 2.113 43 K HA -0.305 3.997 4.320 -0.030 0.000 0.208 43 K C 2.618 179.203 176.600 -0.026 0.000 1.047 43 K CA 2.550 58.811 56.287 -0.043 0.000 0.928 43 K CB -0.437 32.037 32.500 -0.043 0.000 0.716 43 K HN -0.505 7.687 8.250 -0.091 0.004 0.446 44 V N -0.109 119.777 119.914 -0.045 0.000 2.591 44 V HA -0.248 3.909 4.120 0.061 0.000 0.249 44 V C 1.710 177.820 176.094 0.027 0.000 1.053 44 V CA 2.286 64.601 62.300 0.025 0.000 1.068 44 V CB -0.228 31.626 31.823 0.052 0.000 0.689 44 V HN 0.270 8.271 8.190 -0.111 0.122 0.462 45 M N -0.166 119.423 119.600 -0.018 0.000 2.115 45 M HA -0.426 4.065 4.480 0.018 0.000 0.258 45 M C 2.307 178.613 176.300 0.011 0.000 1.071 45 M CA 2.763 58.062 55.300 -0.002 0.000 1.100 45 M CB -1.759 30.824 32.600 -0.028 0.000 1.292 45 M HN -0.058 8.092 8.290 -0.064 0.102 0.415 46 R N -2.486 118.014 120.500 0.001 0.000 2.211 46 R HA -0.259 4.309 4.340 0.006 -0.225 0.240 46 R C 2.073 178.383 176.300 0.017 0.000 1.144 46 R CA 2.537 58.641 56.100 0.006 0.000 0.992 46 R CB -0.703 29.598 30.300 0.000 0.000 0.869 46 R HN -0.477 7.787 8.270 -0.010 0.000 0.462 47 M N -2.118 117.498 119.600 0.026 0.000 2.236 47 M HA -0.231 4.266 4.480 0.030 0.000 0.266 47 M C 1.407 177.733 176.300 0.045 0.000 1.070 47 M CA 2.538 57.861 55.300 0.037 0.000 1.137 47 M CB 0.408 33.039 32.600 0.051 0.000 1.378 47 M HN -0.787 7.352 8.290 0.025 0.166 0.426 48 L N -4.180 117.075 121.223 0.053 0.000 2.551 48 L HA -0.132 4.245 4.340 0.060 0.000 0.228 48 L C 1.071 177.964 176.870 0.039 0.000 1.153 48 L CA 0.631 55.505 54.840 0.056 0.000 0.851 48 L CB 0.083 42.185 42.059 0.072 0.000 0.959 48 L HN -0.260 7.910 8.230 0.055 0.093 0.451 49 G N -3.371 105.447 108.800 0.030 0.000 2.131 49 G HA2 -0.355 3.616 3.960 0.018 0.000 0.201 49 G HA3 -0.355 3.618 3.960 0.022 0.000 0.201 49 G C -1.052 173.858 174.900 0.017 0.000 1.000 49 G CA -0.325 44.787 45.100 0.022 0.000 0.680 49 G HN -0.430 7.690 8.290 0.029 0.188 0.514 50 Q N -1.249 118.561 119.800 0.017 0.000 2.991 50 Q HA 0.360 4.706 4.340 0.009 0.000 0.322 50 Q C -2.384 173.618 176.000 0.004 0.000 0.978 50 Q CA -1.542 54.268 55.803 0.011 0.000 0.787 50 Q CB 4.039 32.786 28.738 0.014 0.000 1.492 50 Q HN -0.257 8.025 8.270 0.020 0.000 0.498 51 N N -2.795 115.905 118.700 -0.001 0.000 3.357 51 N HA 0.197 4.930 4.740 -0.011 0.000 0.206 51 N C -2.665 172.839 175.510 -0.011 0.000 1.458 51 N CA -0.703 52.342 53.050 -0.008 0.000 0.776 51 N CB 0.273 38.757 38.487 -0.006 0.000 1.626 51 N HN 0.046 8.426 8.380 0.000 0.000 0.644 52 P HA 0.262 4.674 4.420 -0.013 0.000 0.278 52 P C -0.250 177.038 177.300 -0.021 0.000 1.238 52 P CA -0.431 62.659 63.100 -0.018 0.000 0.794 52 P CB 0.746 32.432 31.700 -0.023 0.000 0.955 53 T N 0.341 114.884 114.554 -0.018 0.000 2.701 53 T HA 0.112 4.452 4.350 -0.017 0.000 0.303 53 T C 0.769 175.456 174.700 -0.022 0.000 1.030 53 T CA -2.521 59.568 62.100 -0.018 0.000 1.010 53 T CB -0.900 67.959 68.868 -0.014 0.000 1.007 53 T HN 0.143 8.374 8.240 -0.015 0.000 0.532 54 P HA -0.109 4.294 4.420 -0.028 0.000 0.226 54 P C 1.074 178.362 177.300 -0.021 0.000 1.153 54 P CA 2.089 65.175 63.100 -0.023 0.000 0.777 54 P CB 0.317 32.005 31.700 -0.020 0.000 0.794 55 E N -1.951 118.239 120.200 -0.018 0.000 2.086 55 E HA -0.158 4.183 4.350 -0.015 0.000 0.190 55 E C 1.611 178.201 176.600 -0.017 0.000 0.975 55 E CA 2.669 59.060 56.400 -0.016 0.000 0.813 55 E CB -0.347 29.345 29.700 -0.013 0.000 0.768 55 E HN 0.334 8.637 8.360 -0.016 0.047 0.457 56 E N -0.157 120.032 120.200 -0.018 0.000 2.285 56 E HA -0.158 4.182 4.350 -0.017 0.000 0.194 56 E C 2.671 179.256 176.600 -0.025 0.000 0.997 56 E CA 1.754 58.142 56.400 -0.019 0.000 0.845 56 E CB 0.046 29.736 29.700 -0.017 0.000 0.782 56 E HN -0.440 7.909 8.360 -0.018 0.000 0.491 57 L N 0.763 121.969 121.223 -0.030 0.000 1.956 57 L HA -0.421 3.891 4.340 -0.047 0.000 0.216 57 L C 1.737 178.585 176.870 -0.036 0.000 1.073 57 L CA 3.422 58.238 54.840 -0.040 0.000 0.762 57 L CB -0.358 41.674 42.059 -0.045 0.000 0.889 57 L HN -0.045 8.139 8.230 -0.028 0.029 0.433 58 Q N -2.976 116.806 119.800 -0.029 0.000 2.290 58 Q HA -0.487 3.840 4.340 -0.022 0.000 0.211 58 Q C 2.057 178.043 176.000 -0.023 0.000 0.991 58 Q CA 3.025 58.814 55.803 -0.023 0.000 0.893 58 Q CB -0.949 27.778 28.738 -0.018 0.000 0.913 58 Q HN 0.204 8.457 8.270 -0.028 0.000 0.428 59 E N -0.543 119.642 120.200 -0.025 0.000 2.265 59 E HA -0.282 4.053 4.350 -0.025 0.000 0.196 59 E C 2.512 179.094 176.600 -0.030 0.000 0.996 59 E CA 2.554 58.938 56.400 -0.026 0.000 0.832 59 E CB -0.211 29.475 29.700 -0.023 0.000 0.756 59 E HN -0.445 7.740 8.360 -0.024 0.160 0.491 60 M N -2.642 116.939 119.600 -0.031 0.000 2.334 60 M HA -0.137 4.323 4.480 -0.033 0.000 0.266 60 M C 1.260 177.547 176.300 -0.023 0.000 1.082 60 M CA 3.337 58.619 55.300 -0.030 0.000 1.141 60 M CB 0.666 33.246 32.600 -0.034 0.000 1.380 60 M HN 0.556 8.645 8.290 -0.032 0.182 0.440 61 I N -3.211 117.349 120.570 -0.016 0.000 2.852 61 I HA -0.220 3.961 4.170 0.019 0.000 0.264 61 I C 1.553 177.663 176.117 -0.011 0.000 1.179 61 I CA 2.020 63.320 61.300 0.001 0.000 1.480 61 I CB 0.357 38.361 38.000 0.008 0.000 1.111 61 I HN -0.767 7.326 8.210 -0.021 0.104 0.441 62 D N 0.285 120.672 120.400 -0.021 0.000 2.249 62 D HA -0.106 4.522 4.640 -0.020 0.000 0.205 62 D C 2.091 178.364 176.300 -0.044 0.000 0.962 62 D CA 2.646 56.630 54.000 -0.026 0.000 0.860 62 D CB 0.128 40.914 40.800 -0.023 0.000 0.955 62 D HN 0.203 8.560 8.370 -0.022 0.000 0.505 63 E N -1.434 118.733 120.200 -0.054 0.000 2.267 63 E HA -0.199 4.104 4.350 -0.077 0.000 0.197 63 E C 0.227 176.761 176.600 -0.111 0.000 0.998 63 E CA 2.268 58.619 56.400 -0.082 0.000 0.830 63 E CB 0.486 30.135 29.700 -0.084 0.000 0.751 63 E HN -0.501 7.831 8.360 -0.046 0.000 0.491 64 V N -7.729 112.130 119.914 -0.092 0.000 2.724 64 V HA 0.217 4.256 4.120 -0.135 0.000 0.341 64 V C -2.094 173.966 176.094 -0.055 0.000 1.254 64 V CA -2.013 60.226 62.300 -0.103 0.000 1.261 64 V CB -1.004 30.747 31.823 -0.121 0.000 1.445 64 V HN -0.894 7.211 8.190 -0.066 0.046 0.652 65 D N 0.736 121.111 120.400 -0.042 0.000 2.481 65 D HA 0.267 5.094 4.640 -0.008 -0.192 0.246 65 D C -0.455 175.834 176.300 -0.019 0.000 1.109 65 D CA -0.258 53.731 54.000 -0.018 0.000 0.845 65 D CB 2.648 43.443 40.800 -0.009 0.000 1.160 65 D HN -0.712 7.627 8.370 -0.051 0.000 0.534 66 E N 4.456 124.648 120.200 -0.012 0.000 2.558 66 E HA 0.143 4.486 4.350 -0.012 0.000 0.205 66 E C -0.623 175.977 176.600 -0.001 0.000 1.006 66 E CA -0.138 56.257 56.400 -0.009 0.000 0.961 66 E CB 0.627 30.321 29.700 -0.009 0.000 1.044 66 E HN 0.414 8.770 8.360 -0.007 0.000 0.465 67 D N -2.086 118.315 120.400 0.003 0.000 2.403 67 D HA 0.057 4.701 4.640 0.006 0.000 0.280 67 D C 1.240 177.544 176.300 0.006 0.000 1.091 67 D CA 0.166 54.170 54.000 0.007 0.000 0.884 67 D CB 0.756 41.563 40.800 0.012 0.000 1.427 67 D HN -0.587 7.716 8.370 0.002 0.068 0.504 68 G N 0.575 109.378 108.800 0.006 0.000 2.132 68 G HA2 -0.313 3.648 3.960 0.003 0.000 0.228 68 G HA3 -0.313 3.649 3.960 0.004 0.000 0.228 68 G C 0.461 175.366 174.900 0.009 0.000 1.000 68 G CA 0.164 45.267 45.100 0.005 0.000 0.693 68 G HN -0.480 7.990 8.290 0.006 -0.176 0.515 69 S N -0.242 115.467 115.700 0.015 0.000 2.453 69 S HA -0.196 4.284 4.470 0.016 0.000 0.231 69 S C 1.300 175.911 174.600 0.019 0.000 1.005 69 S CA 1.250 59.461 58.200 0.019 0.000 0.949 69 S CB 0.852 64.068 63.200 0.027 0.000 0.774 69 S HN 0.330 9.255 8.310 0.016 -0.606 0.510 70 G N 2.123 110.934 108.800 0.018 0.000 2.176 70 G HA2 -0.350 3.616 3.960 0.010 0.000 0.253 70 G HA3 -0.350 3.616 3.960 0.011 0.000 0.253 70 G C -1.584 173.331 174.900 0.024 0.000 0.979 70 G CA 0.227 45.336 45.100 0.015 0.000 0.641 70 G HN 0.342 8.613 8.290 0.017 0.029 0.530 71 T N -2.696 111.881 114.554 0.039 0.000 2.916 71 T HA 0.927 5.537 4.350 0.054 -0.228 0.292 71 T C -0.994 173.760 174.700 0.090 0.000 1.055 71 T CA -2.392 59.744 62.100 0.060 0.000 1.009 71 T CB 3.458 72.362 68.868 0.059 0.000 1.118 71 T HN -0.784 7.406 8.240 0.038 0.072 0.497 72 V N 0.461 120.458 119.914 0.137 0.000 2.769 72 V HA 0.252 4.674 4.120 0.152 -0.211 0.312 72 V C -1.265 174.995 176.094 0.276 0.000 1.061 72 V CA -2.031 60.387 62.300 0.197 0.000 0.931 72 V CB 3.683 35.654 31.823 0.245 0.000 1.010 72 V HN -0.235 8.114 8.190 0.138 -0.076 0.433 73 D N 2.558 123.128 120.400 0.283 0.000 2.758 73 D HA 0.218 5.142 4.640 0.474 0.000 0.279 73 D C 0.105 176.612 176.300 0.345 0.000 1.111 73 D CA -1.304 52.906 54.000 0.350 0.000 1.109 73 D CB 3.568 44.501 40.800 0.221 0.000 1.428 73 D HN -0.037 8.468 8.370 0.225 0.000 0.586 74 F N 0.225 120.144 119.950 -0.052 0.000 2.494 74 F HA -0.242 4.049 4.527 -0.393 0.000 0.298 74 F C 1.192 176.925 175.800 -0.111 0.000 1.106 74 F CA 2.532 60.353 58.000 -0.298 0.000 1.452 74 F CB 0.277 38.943 39.000 -0.556 0.000 1.085 74 F HN 0.540 8.995 8.300 0.259 0.000 0.569 75 D N -0.909 119.516 120.400 0.042 0.000 2.255 75 D HA -0.075 4.514 4.640 -0.086 0.000 0.224 75 D C 1.879 178.164 176.300 -0.025 0.000 0.997 75 D CA 4.007 57.993 54.000 -0.023 0.000 0.906 75 D CB -0.282 40.533 40.800 0.025 0.000 1.047 75 D HN -0.046 8.325 8.370 0.123 0.073 0.458 76 E N -0.162 120.060 120.200 0.036 0.000 2.153 76 E HA -0.312 4.021 4.350 -0.029 0.000 0.194 76 E C 2.235 178.841 176.600 0.009 0.000 0.988 76 E CA 2.716 59.125 56.400 0.015 0.000 0.811 76 E CB -0.162 29.568 29.700 0.050 0.000 0.746 76 E HN 0.083 8.486 8.360 0.072 0.000 0.466 77 F N 0.949 120.848 119.950 -0.085 0.000 2.031 77 F HA -0.431 4.068 4.527 -0.047 0.000 0.295 77 F C 1.156 176.753 175.800 -0.339 0.000 1.133 77 F CA 3.508 61.431 58.000 -0.128 0.000 1.188 77 F CB 0.115 39.090 39.000 -0.042 0.000 0.974 77 F HN 0.102 8.538 8.300 0.251 0.015 0.473 78 L N -2.683 118.501 121.223 -0.064 0.000 2.064 78 L HA -0.506 3.350 4.340 -0.806 0.000 0.216 78 L C 2.061 178.724 176.870 -0.346 0.000 1.077 78 L CA 2.923 57.479 54.840 -0.472 0.000 0.766 78 L CB -0.259 41.461 42.059 -0.565 0.000 0.890 78 L HN -0.810 7.365 8.230 -0.092 0.000 0.435 79 V N -2.548 117.232 119.914 -0.224 0.000 2.515 79 V HA -0.377 3.671 4.120 -0.120 0.000 0.250 79 V C 1.544 177.505 176.094 -0.221 0.000 1.058 79 V CA 3.790 65.987 62.300 -0.173 0.000 1.064 79 V CB -0.396 31.344 31.823 -0.139 0.000 0.675 79 V HN -0.566 7.506 8.190 -0.184 0.008 0.461 80 M N -2.100 117.335 119.600 -0.274 0.000 2.476 80 M HA -0.199 4.133 4.480 -0.246 0.000 0.262 80 M C 0.323 176.451 176.300 -0.287 0.000 1.079 80 M CA 2.480 57.602 55.300 -0.296 0.000 1.104 80 M CB -0.679 31.701 32.600 -0.367 0.000 1.409 80 M HN -0.130 7.850 8.290 -0.275 0.145 0.467 81 M N -2.833 116.587 119.600 -0.300 0.000 2.501 81 M HA -0.005 4.404 4.480 -0.118 0.000 0.261 81 M C 1.518 177.813 176.300 -0.008 0.000 1.129 81 M CA 1.193 56.408 55.300 -0.141 0.000 1.126 81 M CB -0.107 32.405 32.600 -0.148 0.000 1.359 81 M HN -0.549 7.354 8.290 -0.351 0.176 0.471 82 V N -0.084 119.818 119.914 -0.020 0.000 2.446 82 V HA -0.345 3.840 4.120 0.109 0.000 0.244 82 V C 2.365 178.542 176.094 0.138 0.000 1.039 82 V CA 2.744 65.100 62.300 0.094 0.000 1.045 82 V CB -0.542 31.369 31.823 0.145 0.000 0.681 82 V HN -0.687 7.301 8.190 -0.095 0.144 0.459 83 R N -0.456 120.075 120.500 0.052 0.000 2.154 83 R HA -0.349 4.159 4.340 0.281 0.000 0.248 83 R C 1.230 177.572 176.300 0.069 0.000 1.155 83 R CA 3.297 59.429 56.100 0.052 0.000 0.979 83 R CB -0.787 29.410 30.300 -0.172 0.000 0.869 83 R HN -0.542 7.691 8.270 -0.062 0.000 0.452 84 C N -3.691 115.627 119.300 0.030 0.000 2.495 84 C HA -0.050 4.427 4.460 0.028 0.000 0.275 84 C C 0.166 175.187 174.990 0.052 0.000 1.392 84 C CA -0.339 58.698 59.018 0.032 0.000 1.766 84 C CB 0.275 28.023 27.740 0.014 0.000 1.933 84 C HN 0.035 8.247 8.230 0.003 0.019 0.519 85 M N -0.450 119.192 119.600 0.070 0.000 2.247 85 M HA -0.138 4.375 4.480 0.055 0.000 0.326 85 M C -1.870 174.467 176.300 0.061 0.000 1.134 85 M CA 0.785 56.125 55.300 0.067 0.000 1.136 85 M CB 0.866 33.517 32.600 0.085 0.000 1.454 85 M HN -0.341 7.832 8.290 0.078 0.163 0.467 86 K N -0.959 119.465 120.400 0.040 0.000 2.589 86 K HA 0.119 4.450 4.320 0.019 0.000 0.265 86 K C -1.810 174.797 176.600 0.013 0.000 0.935 86 K CA -0.376 55.925 56.287 0.024 0.000 0.850 86 K CB 2.430 34.946 32.500 0.026 0.000 1.372 86 K HN 0.131 8.427 8.250 0.037 -0.024 0.420 87 D N 0.588 120.989 120.400 0.002 0.000 2.828 87 D HA -0.222 4.414 4.640 -0.007 0.000 0.241 87 D C -1.392 174.910 176.300 0.003 0.000 1.142 87 D CA 0.780 54.779 54.000 -0.001 0.000 0.755 87 D CB -0.472 40.328 40.800 0.001 0.000 1.014 87 D HN 0.202 8.568 8.370 -0.006 0.000 0.420 88 D N 0.723 121.125 120.400 0.004 0.000 2.483 88 D HA 0.228 4.872 4.640 0.008 0.000 0.281 88 D C -0.362 175.940 176.300 0.004 0.000 1.174 88 D CA -0.503 53.501 54.000 0.008 0.000 0.938 88 D CB -0.368 40.442 40.800 0.018 0.000 1.002 88 D HN 0.169 8.539 8.370 0.001 0.000 0.501 89 S N 0.000 115.700 115.700 0.001 0.000 2.498 89 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 89 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 89 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 89 S HN 0.000 8.310 8.310 0.000 0.000 0.517