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 1xsx_1_B DATA FIRST_RESID 1 DATA SEQUENCE AKKKSKLEII QAILEACKSG SPKTRIMYGA NLSYALTGRY IKMLMDLEII DATA SEQUENCE RQEGKQYMLT KKGEELLEDI RKFNEMRKNM DQLKEKINSV LSIRQ 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 A HA 0.000 4.326 4.320 0.009 0.000 0.244 1 A C 0.000 177.592 177.584 0.013 0.000 1.274 1 A CA 0.000 52.043 52.037 0.010 0.000 0.836 1 A CB 0.000 19.006 19.000 0.010 0.000 0.831 2 K N 1.236 121.644 120.400 0.014 0.000 2.322 2 K HA 0.088 4.418 4.320 0.017 0.000 0.283 2 K C -0.296 176.317 176.600 0.022 0.000 1.042 2 K CA 0.133 56.429 56.287 0.016 0.000 0.958 2 K CB 0.481 32.988 32.500 0.012 0.000 0.984 2 K HN 0.079 8.336 8.250 0.012 0.000 0.473 3 K N 0.772 121.188 120.400 0.026 0.000 2.191 3 K HA -0.085 4.258 4.320 0.038 0.000 0.154 3 K C -1.460 175.162 176.600 0.036 0.000 1.928 3 K CA 0.568 56.874 56.287 0.032 0.000 1.002 3 K CB 0.912 33.429 32.500 0.028 0.000 1.876 3 K HN 0.430 8.695 8.250 0.026 0.000 0.477 4 K N -0.957 119.466 120.400 0.039 0.000 1.790 4 K HA 0.135 4.570 4.320 0.056 -0.082 0.263 4 K C -0.242 176.404 176.600 0.077 0.000 0.838 4 K CA -0.850 55.471 56.287 0.056 0.000 0.662 4 K CB 1.647 34.180 32.500 0.055 0.000 2.216 4 K HN -0.307 7.964 8.250 0.035 0.000 0.769 5 S N -0.106 115.679 115.700 0.141 0.000 3.179 5 S HA -0.246 4.478 4.470 0.422 0.000 0.318 5 S C -0.582 174.101 174.600 0.140 0.000 1.261 5 S CA 2.183 60.538 58.200 0.258 0.000 1.003 5 S CB -0.339 62.958 63.200 0.162 0.000 1.094 5 S HN 0.327 8.717 8.310 0.134 0.000 0.661 6 K N -5.498 114.905 120.400 0.005 0.000 2.256 6 K HA -0.056 4.006 4.320 -0.430 0.000 0.130 6 K C -0.975 175.560 176.600 -0.107 0.000 2.157 6 K CA 0.599 56.776 56.287 -0.183 0.000 1.240 6 K CB -0.004 32.411 32.500 -0.141 0.000 2.378 6 K HN -0.552 7.639 8.250 0.059 0.094 0.491 7 L N -0.253 120.953 121.223 -0.028 0.000 2.276 7 L HA 0.101 4.430 4.340 -0.018 0.000 0.194 7 L C 1.015 177.905 176.870 0.033 0.000 1.099 7 L CA 2.168 57.009 54.840 0.003 0.000 0.800 7 L CB 1.396 43.474 42.059 0.032 0.000 0.994 7 L HN -0.539 7.689 8.230 -0.003 0.000 0.475 8 E N 0.224 120.452 120.200 0.046 0.000 2.011 8 E HA -0.284 4.098 4.350 0.052 0.000 0.191 8 E C 2.287 178.923 176.600 0.060 0.000 0.980 8 E CA 3.224 59.655 56.400 0.051 0.000 0.814 8 E CB -0.199 29.528 29.700 0.045 0.000 0.775 8 E HN -0.790 7.597 8.360 0.045 0.000 0.454 9 I N 0.105 120.722 120.570 0.079 0.000 2.143 9 I HA -0.442 3.775 4.170 0.079 0.000 0.245 9 I C 2.013 178.204 176.117 0.124 0.000 1.068 9 I CA 3.757 65.122 61.300 0.109 0.000 1.326 9 I CB -0.127 37.970 38.000 0.161 0.000 1.028 9 I HN 0.079 8.335 8.210 0.077 0.000 0.412 10 I N -1.594 119.046 120.570 0.116 0.000 2.127 10 I HA -0.581 3.664 4.170 0.125 0.000 0.241 10 I C 2.128 178.273 176.117 0.047 0.000 1.075 10 I CA 3.956 65.295 61.300 0.065 0.000 1.334 10 I CB -0.395 37.567 38.000 -0.062 0.000 1.040 10 I HN -0.352 7.920 8.210 0.102 -0.001 0.405 11 Q N -0.550 119.275 119.800 0.041 0.000 2.173 11 Q HA -0.446 3.916 4.340 0.038 0.000 0.208 11 Q C 2.062 178.092 176.000 0.050 0.000 0.989 11 Q CA 3.510 59.340 55.803 0.044 0.000 0.872 11 Q CB -0.350 28.418 28.738 0.050 0.000 0.909 11 Q HN -0.448 7.776 8.270 0.038 0.069 0.420 12 A N -1.791 121.063 122.820 0.057 0.000 1.972 12 A HA -0.168 4.188 4.320 0.059 0.000 0.219 12 A C 1.880 179.504 177.584 0.066 0.000 1.169 12 A CA 2.829 54.902 52.037 0.061 0.000 0.635 12 A CB -0.574 18.461 19.000 0.059 0.000 0.810 12 A HN -0.018 8.062 8.150 0.059 0.105 0.446 13 I N -1.090 119.518 120.570 0.064 0.000 2.315 13 I HA -0.484 3.720 4.170 0.057 0.000 0.248 13 I C 1.778 177.925 176.117 0.049 0.000 1.117 13 I CA 3.508 64.840 61.300 0.053 0.000 1.404 13 I CB -0.116 37.911 38.000 0.046 0.000 1.071 13 I HN -0.220 7.887 8.210 0.069 0.144 0.419 14 L N 0.611 121.861 121.223 0.045 0.000 2.072 14 L HA -0.330 4.035 4.340 0.041 0.000 0.205 14 L C 2.396 179.298 176.870 0.052 0.000 1.079 14 L CA 2.913 57.779 54.840 0.043 0.000 0.752 14 L CB 0.117 42.197 42.059 0.034 0.000 0.906 14 L HN -0.043 8.104 8.230 0.044 0.109 0.436 15 E N -1.605 118.628 120.200 0.055 0.000 2.106 15 E HA -0.370 4.011 4.350 0.051 0.000 0.192 15 E C 2.654 179.294 176.600 0.068 0.000 0.984 15 E CA 2.798 59.232 56.400 0.058 0.000 0.806 15 E CB -0.126 29.609 29.700 0.058 0.000 0.750 15 E HN 0.111 8.503 8.360 0.054 0.000 0.458 16 A N 0.075 122.943 122.820 0.080 0.000 1.902 16 A HA -0.259 4.116 4.320 0.092 0.000 0.217 16 A C 1.393 179.036 177.584 0.097 0.000 1.181 16 A CA 3.408 55.502 52.037 0.095 0.000 0.623 16 A CB -0.381 18.686 19.000 0.112 0.000 0.818 16 A HN 0.355 8.445 8.150 0.077 0.106 0.443 17 C N -5.411 113.949 119.300 0.101 0.000 2.500 17 C HA 0.074 4.801 4.460 0.134 -0.188 0.273 17 C C 1.586 176.622 174.990 0.076 0.000 1.428 17 C CA -0.137 58.947 59.018 0.110 0.000 1.766 17 C CB 0.618 28.429 27.740 0.119 0.000 1.817 17 C HN -0.360 7.920 8.230 0.090 0.004 0.543 18 K N 0.083 120.520 120.400 0.062 0.000 2.589 18 K HA -0.208 4.139 4.320 0.044 0.000 0.195 18 K C -0.176 176.448 176.600 0.041 0.000 1.042 18 K CA 1.880 58.195 56.287 0.047 0.000 0.940 18 K CB -0.608 31.918 32.500 0.043 0.000 0.776 18 K HN -0.431 7.671 8.250 0.065 0.187 0.487 19 S N -2.233 113.493 115.700 0.044 0.000 2.779 19 S HA 0.048 4.533 4.470 0.026 0.000 0.235 19 S C -1.480 173.137 174.600 0.028 0.000 0.764 19 S CA -0.152 58.067 58.200 0.031 0.000 1.050 19 S CB 1.301 64.516 63.200 0.024 0.000 1.485 19 S HN -0.850 7.369 8.310 0.055 0.124 0.485 20 G N 1.424 110.247 108.800 0.039 0.000 2.905 20 G HA2 -0.368 3.681 3.960 0.036 0.000 0.209 20 G HA3 -0.368 3.595 3.960 0.006 0.000 0.209 20 G C -1.366 173.546 174.900 0.021 0.000 0.658 20 G CA 0.748 45.863 45.100 0.025 0.000 0.826 20 G HN -0.471 7.849 8.290 0.051 0.000 0.359 21 S N 4.676 120.399 115.700 0.039 0.000 2.543 21 S HA 0.262 4.738 4.470 0.010 0.000 0.271 21 S C -2.144 172.484 174.600 0.047 0.000 1.148 21 S CA -2.445 55.781 58.200 0.043 0.000 0.914 21 S CB 2.704 65.954 63.200 0.083 0.000 1.096 21 S HN -0.150 8.096 8.310 0.067 0.105 0.471 22 P HA 0.133 4.402 4.420 -0.253 0.000 0.274 22 P C 0.539 177.960 177.300 0.203 0.000 1.260 22 P CA -0.876 62.208 63.100 -0.027 0.000 0.793 22 P CB 1.192 32.872 31.700 -0.034 0.000 1.048 23 K N -2.385 118.212 120.400 0.328 0.000 2.152 23 K HA -0.382 4.174 4.320 0.393 0.000 0.206 23 K C 1.767 178.470 176.600 0.172 0.000 1.048 23 K CA 3.816 60.309 56.287 0.344 0.000 0.933 23 K CB -0.347 32.337 32.500 0.308 0.000 0.721 23 K HN 0.442 8.838 8.250 0.242 0.000 0.447 24 T N -4.637 109.987 114.554 0.116 0.000 2.777 24 T HA -0.226 4.164 4.350 0.067 0.000 0.266 24 T C 2.314 177.067 174.700 0.089 0.000 1.040 24 T CA 2.608 64.753 62.100 0.075 0.000 1.141 24 T CB -0.350 68.541 68.868 0.039 0.000 0.868 24 T HN -0.245 8.034 8.240 0.103 0.022 0.444 25 R N 0.225 120.777 120.500 0.087 0.000 2.241 25 R HA -0.181 4.198 4.340 0.066 0.000 0.224 25 R C 0.921 177.301 176.300 0.134 0.000 1.101 25 R CA 2.062 58.214 56.100 0.086 0.000 0.995 25 R CB -0.669 29.669 30.300 0.062 0.000 0.870 25 R HN -0.455 7.864 8.270 0.083 0.000 0.463 26 I N -3.486 117.167 120.570 0.138 0.000 2.876 26 I HA -0.218 4.034 4.170 0.137 0.000 0.264 26 I C 1.616 177.808 176.117 0.125 0.000 1.204 26 I CA 1.479 62.859 61.300 0.132 0.000 1.485 26 I CB -0.011 38.059 38.000 0.117 0.000 1.103 26 I HN -0.841 7.276 8.210 0.139 0.177 0.446 27 M N 1.164 120.838 119.600 0.124 0.000 2.108 27 M HA -0.406 4.206 4.480 0.081 -0.083 0.261 27 M C 2.471 178.844 176.300 0.121 0.000 1.066 27 M CA 3.913 59.276 55.300 0.105 0.000 1.107 27 M CB -0.113 32.543 32.600 0.093 0.000 1.356 27 M HN -0.222 7.986 8.290 0.121 0.155 0.406 28 Y N -1.453 118.865 120.300 0.030 0.000 2.736 28 Y HA -0.296 4.267 4.550 0.021 0.000 0.298 28 Y C 0.832 176.749 175.900 0.028 0.000 1.156 28 Y CA 1.773 59.889 58.100 0.025 0.000 1.384 28 Y CB -0.570 37.904 38.460 0.024 0.000 0.976 28 Y HN -0.328 8.112 8.280 0.276 0.006 0.556 29 G N -2.760 106.081 108.800 0.069 0.000 2.576 29 G HA2 0.043 4.006 3.960 0.005 0.000 0.210 29 G HA3 0.043 4.066 3.960 0.062 -0.025 0.210 29 G C -1.428 173.461 174.900 -0.018 0.000 1.143 29 G CA 0.161 45.276 45.100 0.024 0.000 0.819 29 G HN 0.114 8.209 8.290 0.108 0.261 0.534 30 A N -1.298 121.520 122.820 -0.003 0.000 2.506 30 A HA 0.323 4.624 4.320 -0.032 0.000 0.305 30 A C -2.472 175.114 177.584 0.003 0.000 1.166 30 A CA -0.211 51.820 52.037 -0.009 0.000 0.638 30 A CB 0.598 19.605 19.000 0.012 0.000 1.336 30 A HN -0.723 7.345 8.150 0.022 0.095 0.493 31 N N -0.537 118.167 118.700 0.006 0.000 2.567 31 N HA -0.161 4.593 4.740 0.022 0.000 0.195 31 N C -0.771 174.769 175.510 0.051 0.000 1.242 31 N CA 0.398 53.462 53.050 0.023 0.000 0.884 31 N CB -0.350 38.147 38.487 0.017 0.000 1.007 31 N HN 0.177 8.558 8.380 0.001 0.000 0.450 32 L N -2.748 118.502 121.223 0.044 0.000 3.367 32 L HA -0.302 4.050 4.340 0.019 0.000 0.539 32 L C 0.079 176.999 176.870 0.083 0.000 1.001 32 L CA 0.818 55.696 54.840 0.064 0.000 1.203 32 L CB -1.177 40.948 42.059 0.110 0.000 0.981 32 L HN -0.115 7.979 8.230 0.031 0.155 0.595 33 S N 3.187 118.848 115.700 -0.064 0.000 2.881 33 S HA -0.148 4.223 4.470 -0.166 0.000 0.228 33 S C 0.738 175.131 174.600 -0.344 0.000 0.965 33 S CA 0.042 58.120 58.200 -0.204 0.000 0.998 33 S CB 0.116 63.136 63.200 -0.300 0.000 0.795 33 S HN 0.118 8.362 8.310 -0.110 0.000 0.518 34 Y N -1.153 119.091 120.300 -0.093 0.000 2.331 34 Y HA -0.649 3.860 4.550 -0.068 0.000 0.254 34 Y C 0.806 176.665 175.900 -0.068 0.000 1.346 34 Y CA 2.315 60.375 58.100 -0.066 0.000 1.037 34 Y CB -2.164 36.279 38.460 -0.029 0.000 0.840 34 Y HN -0.252 7.971 8.280 0.184 0.168 0.528 35 A N -0.773 121.224 122.820 -1.371 0.000 1.883 35 A HA -0.272 3.855 4.320 -0.322 0.000 0.217 35 A C 1.298 178.667 177.584 -0.358 0.000 1.186 35 A CA 2.318 53.931 52.037 -0.706 0.000 0.624 35 A CB -0.536 17.987 19.000 -0.795 0.000 0.822 35 A HN -0.115 6.261 8.150 -2.930 0.016 0.444 36 L N -4.477 116.511 121.223 -0.392 0.000 2.286 36 L HA 0.059 4.278 4.340 -0.201 0.000 0.203 36 L C 1.918 178.587 176.870 -0.336 0.000 1.068 36 L CA 1.486 56.154 54.840 -0.286 0.000 0.811 36 L CB 0.816 42.706 42.059 -0.282 0.000 0.989 36 L HN 0.619 8.456 8.230 -0.513 0.086 0.467 37 T N 2.205 116.503 114.554 -0.427 0.000 2.714 37 T HA -0.502 3.253 4.350 -0.992 0.000 0.268 37 T C 2.166 176.724 174.700 -0.237 0.000 1.036 37 T CA 5.679 67.482 62.100 -0.495 0.000 1.148 37 T CB -0.457 68.234 68.868 -0.295 0.000 0.856 37 T HN 0.145 7.997 8.240 -0.410 0.142 0.462 38 G N 0.867 109.584 108.800 -0.138 0.000 2.517 38 G HA2 -0.385 3.530 3.960 -0.076 0.000 0.222 38 G HA3 -0.385 3.555 3.960 -0.034 0.000 0.222 38 G C 0.267 175.148 174.900 -0.032 0.000 1.109 38 G CA 1.664 46.725 45.100 -0.064 0.000 0.746 38 G HN -0.430 7.752 8.290 -0.146 0.020 0.576 39 R N 1.457 121.941 120.500 -0.027 0.000 2.148 39 R HA -0.248 4.120 4.340 0.047 0.000 0.227 39 R C 2.169 178.601 176.300 0.221 0.000 1.103 39 R CA 2.933 59.078 56.100 0.074 0.000 0.983 39 R CB -0.012 30.336 30.300 0.080 0.000 0.874 39 R HN 0.633 8.656 8.270 -0.102 0.186 0.451 40 Y N -1.163 119.097 120.300 -0.066 0.000 2.243 40 Y HA -0.015 4.502 4.550 -0.055 0.000 0.293 40 Y C 2.344 178.188 175.900 -0.092 0.000 1.124 40 Y CA 0.358 58.417 58.100 -0.068 0.000 1.159 40 Y CB -0.286 38.137 38.460 -0.062 0.000 1.008 40 Y HN 0.345 8.506 8.280 0.121 0.192 0.527 41 I N -0.414 120.177 120.570 0.035 0.000 2.142 41 I HA -0.652 3.439 4.170 -0.132 0.000 0.240 41 I C 1.927 177.999 176.117 -0.074 0.000 1.078 41 I CA 4.442 65.664 61.300 -0.130 0.000 1.343 41 I CB -0.456 37.323 38.000 -0.368 0.000 1.046 41 I HN -0.341 7.886 8.210 0.028 0.000 0.405 42 K N -1.145 119.234 120.400 -0.035 0.000 2.032 42 K HA -0.332 3.990 4.320 0.003 0.000 0.209 42 K C 2.290 178.893 176.600 0.004 0.000 1.048 42 K CA 2.857 59.143 56.287 -0.001 0.000 0.927 42 K CB -0.497 32.011 32.500 0.014 0.000 0.712 42 K HN -0.133 8.098 8.250 -0.031 0.000 0.441 43 M N 0.027 119.634 119.600 0.012 0.000 2.065 43 M HA -0.340 4.137 4.480 -0.005 0.000 0.259 43 M C 2.056 178.344 176.300 -0.020 0.000 1.069 43 M CA 3.894 59.190 55.300 -0.006 0.000 1.110 43 M CB -0.120 32.469 32.600 -0.019 0.000 1.328 43 M HN -0.601 7.709 8.290 0.033 0.001 0.405 44 L N -2.078 119.131 121.223 -0.024 0.000 2.131 44 L HA -0.462 3.859 4.340 -0.031 0.000 0.210 44 L C 2.354 179.220 176.870 -0.007 0.000 1.092 44 L CA 2.675 57.501 54.840 -0.024 0.000 0.759 44 L CB -0.474 41.569 42.059 -0.025 0.000 0.903 44 L HN 0.183 8.402 8.230 -0.019 0.000 0.435 45 M N -0.114 119.485 119.600 -0.001 0.000 2.098 45 M HA -0.400 4.098 4.480 0.029 0.000 0.262 45 M C 2.819 179.129 176.300 0.016 0.000 1.072 45 M CA 4.129 59.441 55.300 0.020 0.000 1.133 45 M CB 0.053 32.673 32.600 0.034 0.000 1.344 45 M HN 0.274 8.440 8.290 -0.010 0.118 0.414 46 D N 0.309 120.715 120.400 0.010 0.000 2.218 46 D HA -0.143 4.505 4.640 0.012 0.000 0.204 46 D C 1.690 177.991 176.300 0.001 0.000 0.976 46 D CA 2.893 56.898 54.000 0.007 0.000 0.853 46 D CB 0.151 40.953 40.800 0.005 0.000 0.939 46 D HN 0.596 8.847 8.370 0.008 0.124 0.481 47 L N -3.306 117.914 121.223 -0.005 0.000 2.567 47 L HA 0.110 4.444 4.340 -0.010 0.000 0.225 47 L C -1.388 175.479 176.870 -0.005 0.000 1.119 47 L CA -0.405 54.429 54.840 -0.010 0.000 0.871 47 L CB 0.777 42.823 42.059 -0.022 0.000 1.036 47 L HN -0.549 7.544 8.230 -0.006 0.134 0.459 48 E N -3.366 116.836 120.200 0.003 0.000 2.663 48 E HA -0.304 4.054 4.350 0.015 0.000 0.190 48 E C -1.451 175.154 176.600 0.008 0.000 1.367 48 E CA 0.974 57.379 56.400 0.008 0.000 0.699 48 E CB -2.037 27.666 29.700 0.006 0.000 1.132 48 E HN -0.360 7.806 8.360 0.005 0.197 0.402 49 I N -3.735 116.842 120.570 0.012 0.000 5.007 49 I HA 0.076 4.254 4.170 0.013 0.000 0.323 49 I C -0.790 175.343 176.117 0.026 0.000 1.195 49 I CA 0.606 61.913 61.300 0.012 0.000 1.407 49 I CB 3.463 41.464 38.000 0.000 0.000 1.544 49 I HN -0.251 7.968 8.210 0.016 0.000 0.505 50 I N -0.267 120.323 120.570 0.033 0.000 2.918 50 I HA 0.338 4.648 4.170 0.065 -0.100 0.316 50 I C -1.535 174.628 176.117 0.077 0.000 1.001 50 I CA -0.674 60.663 61.300 0.062 0.000 1.142 50 I CB 2.612 40.648 38.000 0.059 0.000 1.356 50 I HN -0.945 7.280 8.210 0.026 0.000 0.524 51 R N 0.903 121.466 120.500 0.104 0.000 2.698 51 R HA 0.388 4.771 4.340 0.072 0.000 0.275 51 R C -2.294 174.066 176.300 0.101 0.000 1.001 51 R CA -2.021 54.130 56.100 0.084 0.000 0.896 51 R CB 4.129 34.463 30.300 0.057 0.000 1.218 51 R HN 0.678 9.019 8.270 0.132 0.008 0.462 52 Q N 4.870 124.713 119.800 0.071 0.000 2.390 52 Q HA 0.466 5.034 4.340 0.039 -0.205 0.249 52 Q C -1.093 174.908 176.000 0.000 0.000 0.996 52 Q CA -0.237 55.590 55.803 0.039 0.000 0.899 52 Q CB 1.198 29.959 28.738 0.039 0.000 1.216 52 Q HN 0.497 8.803 8.270 0.059 0.000 0.465 53 E N 7.023 127.206 120.200 -0.028 0.000 2.149 53 E HA 0.169 4.508 4.350 -0.018 0.000 0.255 53 E C -0.036 176.529 176.600 -0.059 0.000 0.888 53 E CA -1.230 55.151 56.400 -0.031 0.000 0.742 53 E CB 0.550 30.238 29.700 -0.019 0.000 1.164 53 E HN 0.633 8.848 8.360 -0.050 0.114 0.422 54 G N 7.162 115.934 108.800 -0.048 0.000 2.249 54 G HA2 -0.394 3.541 3.960 -0.041 0.000 0.273 54 G HA3 -0.394 3.534 3.960 -0.052 0.000 0.273 54 G C -0.350 174.499 174.900 -0.086 0.000 1.036 54 G CA 1.042 46.109 45.100 -0.055 0.000 0.824 54 G HN 0.778 9.048 8.290 -0.033 0.000 0.504 55 K N -5.527 114.811 120.400 -0.102 0.000 3.548 55 K HA -0.448 3.801 4.320 -0.119 0.000 0.296 55 K C -1.236 175.166 176.600 -0.330 0.000 1.324 55 K CA 1.793 57.989 56.287 -0.153 0.000 0.976 55 K CB -0.729 31.704 32.500 -0.112 0.000 1.294 55 K HN 0.269 8.451 8.250 -0.079 0.021 0.464 56 Q N -3.245 116.371 119.800 -0.307 0.000 2.199 56 Q HA 0.144 4.062 4.340 -0.703 0.000 0.232 56 Q C -0.579 175.146 176.000 -0.458 0.000 0.969 56 Q CA -1.129 54.399 55.803 -0.460 0.000 0.925 56 Q CB 1.760 30.373 28.738 -0.209 0.000 1.198 56 Q HN -0.438 7.487 8.270 -0.188 0.232 0.494 57 Y N -1.214 119.099 120.300 0.022 0.000 2.367 57 Y HA 0.631 5.371 4.550 0.023 -0.176 0.342 57 Y C -0.508 175.406 175.900 0.023 0.000 0.979 57 Y CA -0.851 57.264 58.100 0.025 0.000 1.161 57 Y CB 0.290 38.769 38.460 0.033 0.000 1.155 57 Y HN -0.083 7.949 8.280 -0.414 0.000 0.503 58 M N 2.722 122.411 119.600 0.149 0.000 2.821 58 M HA 0.866 5.645 4.480 0.088 -0.246 0.304 58 M C -1.889 174.462 176.300 0.086 0.000 1.233 58 M CA -2.337 53.017 55.300 0.090 0.000 0.851 58 M CB 5.173 37.803 32.600 0.049 0.000 1.723 58 M HN 1.236 9.473 8.290 0.151 0.143 0.493 59 L N -2.996 118.264 121.223 0.062 0.000 2.289 59 L HA 0.602 4.975 4.340 0.055 0.000 0.285 59 L C -0.971 175.923 176.870 0.040 0.000 1.049 59 L CA -1.254 53.617 54.840 0.051 0.000 0.804 59 L CB 1.134 43.219 42.059 0.043 0.000 1.195 59 L HN -0.250 8.012 8.230 0.054 0.000 0.428 60 T N 1.800 116.376 114.554 0.036 0.000 2.881 60 T HA 0.296 4.663 4.350 0.027 0.000 0.278 60 T C 1.393 176.107 174.700 0.022 0.000 0.982 60 T CA -2.074 60.043 62.100 0.028 0.000 0.989 60 T CB 2.320 71.204 68.868 0.027 0.000 1.058 60 T HN 0.061 8.323 8.240 0.037 0.000 0.529 61 K N 2.359 122.770 120.400 0.018 0.000 2.107 61 K HA -0.355 4.118 4.320 0.016 -0.143 0.211 61 K C 2.112 178.720 176.600 0.014 0.000 1.049 61 K CA 3.445 59.741 56.287 0.015 0.000 0.927 61 K CB -0.750 31.757 32.500 0.012 0.000 0.714 61 K HN 0.530 8.791 8.250 0.018 0.000 0.452 62 K N -0.793 119.615 120.400 0.013 0.000 2.057 62 K HA -0.221 4.104 4.320 0.009 0.000 0.207 62 K C 2.614 179.221 176.600 0.012 0.000 1.049 62 K CA 2.666 58.959 56.287 0.010 0.000 0.931 62 K CB -0.740 31.764 32.500 0.008 0.000 0.714 62 K HN -0.460 7.789 8.250 0.014 0.010 0.440 63 G N -0.800 108.010 108.800 0.017 0.000 2.418 63 G HA2 -0.249 3.720 3.960 0.016 0.000 0.217 63 G HA3 -0.249 3.853 3.960 0.025 -0.127 0.217 63 G C 0.988 175.901 174.900 0.022 0.000 1.158 63 G CA 2.007 47.119 45.100 0.020 0.000 0.771 63 G HN -0.056 8.146 8.290 0.019 0.099 0.545 64 E N 1.624 121.838 120.200 0.022 0.000 2.051 64 E HA -0.492 3.873 4.350 0.025 0.000 0.192 64 E C 2.438 179.050 176.600 0.021 0.000 0.991 64 E CA 3.117 59.530 56.400 0.023 0.000 0.799 64 E CB -0.465 29.248 29.700 0.021 0.000 0.748 64 E HN -0.242 8.131 8.360 0.022 0.000 0.449 65 E N -0.271 119.939 120.200 0.018 0.000 2.160 65 E HA -0.294 4.066 4.350 0.018 0.000 0.195 65 E C 2.594 179.205 176.600 0.019 0.000 0.991 65 E CA 2.506 58.916 56.400 0.017 0.000 0.810 65 E CB -0.123 29.584 29.700 0.013 0.000 0.742 65 E HN -0.545 7.825 8.360 0.017 0.000 0.466 66 L N 0.671 121.905 121.223 0.018 0.000 2.109 66 L HA -0.097 4.446 4.340 0.016 -0.194 0.207 66 L C 1.567 178.455 176.870 0.030 0.000 1.086 66 L CA 2.351 57.202 54.840 0.018 0.000 0.760 66 L CB -0.206 41.858 42.059 0.009 0.000 0.910 66 L HN -0.259 7.867 8.230 0.016 0.114 0.437 67 L N -0.448 120.793 121.223 0.031 0.000 2.013 67 L HA -0.522 3.844 4.340 0.043 0.000 0.212 67 L C 1.935 178.831 176.870 0.043 0.000 1.073 67 L CA 3.877 58.740 54.840 0.038 0.000 0.753 67 L CB -0.425 41.654 42.059 0.034 0.000 0.890 67 L HN 0.114 8.274 8.230 0.027 0.085 0.432 68 E N -1.033 119.188 120.200 0.036 0.000 2.072 68 E HA -0.471 3.899 4.350 0.033 0.000 0.191 68 E C 1.998 178.628 176.600 0.050 0.000 0.985 68 E CA 3.671 60.093 56.400 0.036 0.000 0.801 68 E CB -0.194 29.522 29.700 0.027 0.000 0.750 68 E HN -0.397 7.982 8.360 0.031 0.000 0.452 69 D N 0.371 120.801 120.400 0.052 0.000 2.092 69 D HA -0.296 4.383 4.640 0.065 0.000 0.193 69 D C 2.492 178.867 176.300 0.125 0.000 0.994 69 D CA 3.265 57.306 54.000 0.068 0.000 0.828 69 D CB -0.519 40.307 40.800 0.044 0.000 0.963 69 D HN -0.534 7.795 8.370 0.041 0.066 0.450 70 I N -0.109 120.539 120.570 0.131 0.000 2.264 70 I HA -0.562 3.832 4.170 0.374 0.000 0.248 70 I C 1.794 178.050 176.117 0.231 0.000 1.111 70 I CA 3.852 65.303 61.300 0.251 0.000 1.382 70 I CB -0.217 37.885 38.000 0.170 0.000 1.060 70 I HN 0.235 8.498 8.210 0.088 0.000 0.418 71 R N -0.301 120.262 120.500 0.105 0.000 2.082 71 R HA -0.486 3.857 4.340 0.004 0.000 0.234 71 R C 2.283 178.581 176.300 -0.004 0.000 1.136 71 R CA 4.123 60.241 56.100 0.030 0.000 0.935 71 R CB -0.138 30.175 30.300 0.022 0.000 0.842 71 R HN -0.399 7.828 8.270 0.090 0.097 0.430 72 K N -1.465 118.957 120.400 0.037 0.000 2.001 72 K HA -0.399 3.917 4.320 -0.007 0.000 0.214 72 K C 2.216 178.826 176.600 0.015 0.000 1.050 72 K CA 3.325 59.626 56.287 0.024 0.000 0.934 72 K CB -0.256 32.276 32.500 0.053 0.000 0.718 72 K HN -0.339 7.946 8.250 0.057 0.000 0.443 73 F N -0.565 119.384 119.950 -0.003 0.000 2.045 73 F HA -0.526 3.998 4.527 -0.004 0.000 0.297 73 F C 1.285 177.082 175.800 -0.004 0.000 1.114 73 F CA 2.893 60.890 58.000 -0.004 0.000 1.207 73 F CB -0.650 38.346 39.000 -0.006 0.000 0.964 73 F HN -0.239 8.215 8.300 0.258 0.000 0.486 74 N N -0.775 117.043 118.700 -1.470 0.000 2.149 74 N HA -0.461 3.153 4.740 -1.876 0.000 0.188 74 N C 2.422 177.603 175.510 -0.549 0.000 1.019 74 N CA 3.283 55.539 53.050 -1.322 0.000 0.857 74 N CB -0.119 37.937 38.487 -0.719 0.000 0.997 74 N HN -0.228 7.672 8.380 -0.800 0.000 0.426 75 E N -0.516 119.492 120.200 -0.320 0.000 2.274 75 E HA -0.217 4.038 4.350 -0.158 0.000 0.194 75 E C 2.141 178.660 176.600 -0.134 0.000 0.996 75 E CA 2.580 58.878 56.400 -0.170 0.000 0.840 75 E CB 0.073 29.714 29.700 -0.097 0.000 0.772 75 E HN 0.084 8.169 8.360 -0.284 0.104 0.491 76 M N -1.815 117.704 119.600 -0.136 0.000 2.552 76 M HA 0.059 4.511 4.480 -0.047 0.000 0.264 76 M C 1.489 177.751 176.300 -0.064 0.000 1.159 76 M CA 2.156 57.419 55.300 -0.061 0.000 1.176 76 M CB 0.896 33.495 32.600 -0.002 0.000 1.327 76 M HN 0.171 8.106 8.290 -0.183 0.245 0.481 77 R N 0.774 121.199 120.500 -0.124 0.000 2.091 77 R HA -0.382 3.979 4.340 0.035 0.000 0.238 77 R C 1.564 177.818 176.300 -0.077 0.000 1.136 77 R CA 4.307 60.371 56.100 -0.061 0.000 0.959 77 R CB -0.114 30.126 30.300 -0.100 0.000 0.856 77 R HN 0.959 8.948 8.270 -0.244 0.134 0.437 78 K N -1.973 118.344 120.400 -0.138 0.000 2.097 78 K HA -0.327 3.952 4.320 -0.068 0.000 0.205 78 K C 1.773 178.340 176.600 -0.056 0.000 1.050 78 K CA 3.943 60.176 56.287 -0.090 0.000 0.938 78 K CB -0.493 31.942 32.500 -0.108 0.000 0.718 78 K HN -0.416 7.703 8.250 -0.219 0.000 0.442 79 N N -0.057 118.609 118.700 -0.056 0.000 2.058 79 N HA -0.339 4.383 4.740 -0.031 0.000 0.191 79 N C 2.036 177.535 175.510 -0.019 0.000 1.037 79 N CA 3.360 56.391 53.050 -0.033 0.000 0.848 79 N CB -0.050 38.419 38.487 -0.030 0.000 1.021 79 N HN -0.614 7.609 8.380 -0.077 0.111 0.422 80 M N 1.292 120.885 119.600 -0.012 0.000 2.082 80 M HA -0.467 4.014 4.480 0.003 0.000 0.258 80 M C 1.012 177.312 176.300 0.000 0.000 1.071 80 M CA 3.616 58.917 55.300 0.002 0.000 1.103 80 M CB -0.866 31.744 32.600 0.017 0.000 1.307 80 M HN 0.489 8.657 8.290 -0.017 0.111 0.409 81 D N -0.655 119.744 120.400 -0.002 0.000 2.123 81 D HA -0.362 4.280 4.640 0.004 0.000 0.196 81 D C 2.416 178.713 176.300 -0.006 0.000 0.992 81 D CA 4.042 58.042 54.000 -0.001 0.000 0.833 81 D CB -0.220 40.578 40.800 -0.003 0.000 0.954 81 D HN 0.038 8.405 8.370 -0.005 0.000 0.455 82 Q N -0.947 118.846 119.800 -0.012 0.000 2.050 82 Q HA -0.300 4.034 4.340 -0.010 0.000 0.202 82 Q C 2.957 178.952 176.000 -0.008 0.000 0.980 82 Q CA 3.302 59.098 55.803 -0.012 0.000 0.840 82 Q CB 0.139 28.867 28.738 -0.017 0.000 0.898 82 Q HN 0.173 8.248 8.270 -0.017 0.185 0.424 83 L N -0.313 120.906 121.223 -0.007 0.000 2.017 83 L HA -0.416 3.921 4.340 -0.004 0.000 0.208 83 L C 1.922 178.791 176.870 -0.001 0.000 1.073 83 L CA 3.072 57.910 54.840 -0.004 0.000 0.745 83 L CB -0.461 41.596 42.059 -0.003 0.000 0.894 83 L HN 0.744 8.785 8.230 -0.009 0.184 0.432 84 K N -0.553 119.847 120.400 0.000 0.000 2.044 84 K HA -0.536 3.786 4.320 0.003 0.000 0.210 84 K C 1.730 178.330 176.600 0.001 0.000 1.049 84 K CA 3.786 60.074 56.287 0.002 0.000 0.927 84 K CB -0.131 32.372 32.500 0.005 0.000 0.713 84 K HN 0.670 8.725 8.250 0.000 0.195 0.443 85 E N -2.014 118.186 120.200 -0.000 0.000 2.118 85 E HA -0.330 4.020 4.350 -0.000 0.000 0.195 85 E C 2.224 178.824 176.600 -0.001 0.000 0.992 85 E CA 3.348 59.748 56.400 -0.001 0.000 0.804 85 E CB -0.355 29.343 29.700 -0.003 0.000 0.741 85 E HN 0.097 8.348 8.360 -0.001 0.108 0.458 86 K N -1.256 119.143 120.400 -0.002 0.000 2.097 86 K HA -0.253 4.066 4.320 -0.002 0.000 0.206 86 K C 2.411 179.010 176.600 -0.001 0.000 1.049 86 K CA 2.855 59.141 56.287 -0.002 0.000 0.933 86 K CB -0.239 32.260 32.500 -0.002 0.000 0.717 86 K HN -0.780 7.342 8.250 -0.002 0.126 0.442 87 I N 0.118 120.688 120.570 -0.000 0.000 2.142 87 I HA -0.611 3.560 4.170 0.000 0.000 0.240 87 I C 1.803 177.920 176.117 0.001 0.000 1.078 87 I CA 4.174 65.475 61.300 0.001 0.000 1.343 87 I CB -0.240 37.761 38.000 0.001 0.000 1.046 87 I HN -0.099 7.996 8.210 0.000 0.115 0.405 88 N N -1.068 117.632 118.700 0.001 0.000 2.223 88 N HA -0.341 4.399 4.740 0.001 0.000 0.185 88 N C 1.970 177.481 175.510 0.000 0.000 1.016 88 N CA 2.881 55.932 53.050 0.001 0.000 0.863 88 N CB -0.785 37.703 38.487 0.001 0.000 0.983 88 N HN -0.403 7.978 8.380 0.001 0.000 0.429 89 S N 0.071 115.770 115.700 -0.000 0.000 2.344 89 S HA -0.314 4.156 4.470 -0.001 0.000 0.217 89 S C 1.705 176.305 174.600 -0.000 0.000 1.033 89 S CA 3.255 61.455 58.200 -0.001 0.000 1.017 89 S CB 0.035 63.234 63.200 -0.001 0.000 0.941 89 S HN -0.516 7.681 8.310 -0.000 0.113 0.430 90 V N 0.408 120.322 119.914 -0.000 0.000 2.453 90 V HA -0.308 3.812 4.120 -0.000 0.000 0.247 90 V C 1.509 177.603 176.094 -0.000 0.000 1.048 90 V CA 3.324 65.624 62.300 -0.000 0.000 1.049 90 V CB 0.349 32.171 31.823 -0.000 0.000 0.672 90 V HN -0.547 7.642 8.190 -0.001 0.000 0.457 91 L N -2.139 119.084 121.223 0.000 0.000 2.552 91 L HA -0.067 4.274 4.340 0.000 0.000 0.227 91 L C 0.125 176.995 176.870 0.000 0.000 1.146 91 L CA 0.451 55.292 54.840 0.000 0.000 0.858 91 L CB -0.030 42.029 42.059 0.001 0.000 0.969 91 L HN -0.195 8.035 8.230 0.000 0.000 0.451 92 S N -2.253 113.447 115.700 0.000 0.000 3.309 92 S HA -0.334 4.204 4.470 0.000 -0.067 0.373 92 S C 0.281 174.881 174.600 0.000 0.000 1.083 92 S CA 1.423 59.623 58.200 0.000 0.000 1.059 92 S CB -1.731 61.469 63.200 0.000 0.000 0.901 92 S HN -0.767 7.402 8.310 0.000 0.141 0.505 93 I N -2.802 117.769 120.570 0.001 0.000 4.830 93 I HA -0.534 3.637 4.170 0.001 0.000 0.043 93 I C -0.227 175.891 176.117 0.001 0.000 0.632 93 I CA 3.229 64.530 61.300 0.001 0.000 0.452 93 I CB -1.742 36.259 38.000 0.001 0.000 0.469 93 I HN -0.264 7.904 8.210 0.001 0.043 0.154 94 R N -0.580 119.920 120.500 0.001 0.000 2.563 94 R HA 0.232 4.572 4.340 0.000 0.000 0.443 94 R C -0.214 176.086 176.300 0.000 0.000 0.956 94 R CA -1.026 55.075 56.100 0.000 0.000 1.141 94 R CB -0.537 29.763 30.300 0.000 0.000 1.553 94 R HN 0.049 8.317 8.270 0.001 0.002 0.577 95 Q N 0.000 119.800 119.800 0.000 0.000 2.315 95 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 95 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 95 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 95 Q HN 0.000 8.144 8.270 0.000 0.126 0.481