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 2kay_1_B DATA FIRST_RESID 1 DATA SEQUENCE METPLEKALT TMVTTFHKYS GREGSKLTLS RKELKELIKK ELCLGEMKES DATA SEQUENCE SIDDLMKSLD KNSDQEIDFK EYSVFLTMLC MAYNDFFLED NK 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 4.479 4.480 -0.001 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 E N 0.982 121.181 120.200 -0.002 0.000 2.331 2 E HA 0.494 4.979 4.350 -0.004 -0.137 0.275 2 E C -0.442 176.157 176.600 -0.002 0.000 0.895 2 E CA -1.201 55.197 56.400 -0.003 0.000 0.753 2 E CB 2.173 31.872 29.700 -0.001 0.000 1.216 2 E HN 0.333 8.693 8.360 -0.001 0.000 0.434 3 T N -0.340 114.211 114.554 -0.004 0.000 2.766 3 T HA 0.294 4.642 4.350 -0.004 0.000 0.295 3 T C -0.208 174.489 174.700 -0.004 0.000 1.024 3 T CA -2.542 59.556 62.100 -0.005 0.000 1.018 3 T CB 0.180 69.044 68.868 -0.008 0.000 1.002 3 T HN 0.609 9.246 8.240 -0.005 -0.400 0.532 4 P HA -0.103 4.315 4.420 -0.003 0.000 0.222 4 P C 0.677 177.971 177.300 -0.010 0.000 1.147 4 P CA 2.317 65.413 63.100 -0.006 0.000 0.790 4 P CB -0.146 31.551 31.700 -0.005 0.000 0.780 5 L N -1.436 119.778 121.223 -0.014 0.000 2.095 5 L HA -0.112 4.212 4.340 -0.025 0.000 0.204 5 L C 1.576 178.439 176.870 -0.013 0.000 1.080 5 L CA 2.386 57.214 54.840 -0.020 0.000 0.759 5 L CB -0.621 41.422 42.059 -0.025 0.000 0.914 5 L HN -0.772 7.412 8.230 -0.013 0.038 0.439 6 E N -0.600 119.595 120.200 -0.008 0.000 2.118 6 E HA -0.447 3.902 4.350 -0.001 0.000 0.195 6 E C 2.597 179.200 176.600 0.006 0.000 0.992 6 E CA 3.845 60.244 56.400 -0.002 0.000 0.804 6 E CB -0.363 29.335 29.700 -0.003 0.000 0.741 6 E HN -0.219 8.136 8.360 -0.009 0.000 0.458 7 K N -1.769 118.633 120.400 0.004 0.000 2.217 7 K HA -0.279 4.050 4.320 0.014 0.000 0.202 7 K C 1.815 178.421 176.600 0.011 0.000 1.051 7 K CA 3.189 59.481 56.287 0.009 0.000 0.952 7 K CB -0.261 32.242 32.500 0.006 0.000 0.736 7 K HN 0.130 8.376 8.250 -0.000 0.004 0.453 8 A N 1.335 124.157 122.820 0.002 0.000 1.855 8 A HA -0.210 4.110 4.320 0.000 0.000 0.215 8 A C 1.871 179.463 177.584 0.013 0.000 1.191 8 A CA 3.066 55.102 52.037 -0.003 0.000 0.613 8 A CB -0.747 18.238 19.000 -0.024 0.000 0.829 8 A HN -0.306 7.648 8.150 -0.004 0.194 0.442 9 L N -2.214 119.017 121.223 0.014 0.000 2.079 9 L HA -0.379 3.987 4.340 0.044 0.000 0.210 9 L C 2.657 179.568 176.870 0.069 0.000 1.081 9 L CA 3.066 57.929 54.840 0.038 0.000 0.752 9 L CB -0.433 41.640 42.059 0.022 0.000 0.896 9 L HN 0.467 8.699 8.230 0.002 0.000 0.433 10 T N 1.171 115.757 114.554 0.053 0.000 2.746 10 T HA -0.392 4.004 4.350 0.077 0.000 0.267 10 T C 2.380 177.125 174.700 0.074 0.000 1.039 10 T CA 5.165 67.302 62.100 0.062 0.000 1.142 10 T CB -0.293 68.598 68.868 0.038 0.000 0.866 10 T HN 0.496 8.643 8.240 0.034 0.114 0.444 11 T N 4.928 119.519 114.554 0.061 0.000 2.684 11 T HA -0.345 4.040 4.350 0.059 0.000 0.267 11 T C 1.522 176.288 174.700 0.109 0.000 1.036 11 T CA 5.065 67.206 62.100 0.067 0.000 1.148 11 T CB -0.390 68.506 68.868 0.046 0.000 0.863 11 T HN 0.001 8.087 8.240 0.045 0.181 0.436 12 M N 1.768 121.444 119.600 0.127 0.000 2.108 12 M HA -0.356 4.267 4.480 0.239 0.000 0.261 12 M C 2.899 179.366 176.300 0.277 0.000 1.066 12 M CA 4.568 59.990 55.300 0.204 0.000 1.107 12 M CB 0.058 32.753 32.600 0.159 0.000 1.356 12 M HN 0.050 8.394 8.290 0.091 0.000 0.406 13 V N -0.318 119.744 119.914 0.247 0.000 2.490 13 V HA -0.530 3.846 4.120 0.426 0.000 0.250 13 V C 1.744 177.998 176.094 0.267 0.000 1.061 13 V CA 4.519 67.006 62.300 0.312 0.000 1.064 13 V CB -0.489 31.485 31.823 0.252 0.000 0.670 13 V HN 0.594 8.786 8.190 0.190 0.111 0.461 14 T N 1.816 116.467 114.554 0.161 0.000 2.770 14 T HA -0.277 4.119 4.350 0.075 0.000 0.263 14 T C 2.231 176.939 174.700 0.015 0.000 1.039 14 T CA 5.185 67.333 62.100 0.080 0.000 1.142 14 T CB -0.029 68.865 68.868 0.044 0.000 0.868 14 T HN 0.159 8.368 8.240 0.146 0.119 0.435 15 T N 2.211 116.795 114.554 0.050 0.000 2.857 15 T HA -0.344 3.836 4.350 -0.284 0.000 0.266 15 T C 1.458 176.157 174.700 -0.002 0.000 1.048 15 T CA 3.684 65.774 62.100 -0.016 0.000 1.139 15 T CB 0.014 69.007 68.868 0.209 0.000 0.874 15 T HN 0.116 8.429 8.240 0.123 0.000 0.455 16 F N 4.108 124.032 119.950 -0.044 0.000 2.014 16 F HA -0.450 3.898 4.527 -0.298 0.000 0.295 16 F C 1.441 177.116 175.800 -0.207 0.000 1.145 16 F CA 3.963 61.834 58.000 -0.215 0.000 1.178 16 F CB 0.188 38.998 39.000 -0.316 0.000 0.972 16 F HN 0.019 8.395 8.300 0.297 0.102 0.476 17 H N -0.355 118.692 119.070 -0.039 0.000 2.457 17 H HA -0.353 4.040 4.556 -0.272 0.000 0.297 17 H C 2.392 177.576 175.328 -0.239 0.000 1.092 17 H CA 3.635 59.598 56.048 -0.141 0.000 1.309 17 H CB 0.303 30.089 29.762 0.040 0.000 1.382 17 H HN 0.163 8.544 8.280 0.344 0.105 0.535 18 K N -0.534 119.767 120.400 -0.165 0.000 1.985 18 K HA -0.351 3.865 4.320 -0.174 0.000 0.210 18 K C 1.560 177.952 176.600 -0.348 0.000 1.047 18 K CA 2.884 58.984 56.287 -0.312 0.000 0.932 18 K CB -0.024 32.168 32.500 -0.514 0.000 0.716 18 K HN -0.706 7.437 8.250 -0.143 0.022 0.439 19 Y N -4.820 115.359 120.300 -0.202 0.000 2.365 19 Y HA -0.047 4.399 4.550 -0.174 0.000 0.293 19 Y C 2.111 177.781 175.900 -0.383 0.000 1.119 19 Y CA 0.750 58.704 58.100 -0.243 0.000 1.203 19 Y CB 0.301 38.638 38.460 -0.205 0.000 1.026 19 Y HN -0.432 7.537 8.280 -0.518 0.000 0.549 20 S N -0.116 115.265 115.700 -0.531 0.000 2.442 20 S HA -0.259 3.910 4.470 -0.668 -0.100 0.236 20 S C 1.877 176.176 174.600 -0.502 0.000 1.007 20 S CA 2.373 60.095 58.200 -0.797 0.000 0.965 20 S CB -0.464 61.650 63.200 -1.809 0.000 0.773 20 S HN 0.605 8.435 8.310 -0.627 0.104 0.504 21 G N -1.433 107.158 108.800 -0.348 0.000 2.880 21 G HA2 0.031 3.975 3.960 -0.165 0.000 0.209 21 G HA3 0.031 nan 3.960 nan 0.000 0.209 21 G C -0.086 174.751 174.900 -0.105 0.000 1.157 21 G CA 0.307 45.305 45.100 -0.170 0.000 0.779 21 G HN -0.373 7.673 8.290 -0.359 0.029 0.539 22 R N -0.466 119.973 120.500 -0.102 0.000 2.317 22 R HA 0.159 4.479 4.340 -0.034 0.000 0.208 22 R C -0.760 175.509 176.300 -0.052 0.000 0.914 22 R CA -0.025 56.046 56.100 -0.047 0.000 1.060 22 R CB 0.980 31.286 30.300 0.010 0.000 1.015 22 R HN -0.329 7.721 8.270 -0.142 0.135 0.498 23 E N -3.533 116.623 120.200 -0.075 0.000 2.409 23 E HA 0.011 4.332 4.350 -0.049 0.000 0.280 23 E C -1.694 174.863 176.600 -0.072 0.000 1.079 23 E CA -0.683 55.679 56.400 -0.064 0.000 0.840 23 E CB 2.607 32.269 29.700 -0.063 0.000 1.309 23 E HN -0.396 8.145 8.360 -0.104 -0.243 0.447 24 G N 2.029 110.797 108.800 -0.054 0.000 2.611 24 G HA2 -0.355 3.583 3.960 -0.037 0.000 0.301 24 G HA3 -0.355 nan 3.960 nan 0.000 0.301 24 G C -0.806 174.065 174.900 -0.048 0.000 1.233 24 G CA 0.382 45.452 45.100 -0.049 0.000 0.993 24 G HN 0.151 8.415 8.290 -0.044 0.000 0.553 25 S N 2.346 118.015 115.700 -0.051 0.000 2.617 25 S HA 0.045 4.494 4.470 -0.035 0.000 0.269 25 S C 0.150 174.697 174.600 -0.089 0.000 1.292 25 S CA -0.021 58.150 58.200 -0.049 0.000 1.010 25 S CB 0.881 64.064 63.200 -0.028 0.000 0.944 25 S HN -0.099 8.685 8.310 -0.053 -0.506 0.536 26 K N -0.082 120.270 120.400 -0.079 0.000 2.404 26 K HA 0.009 4.378 4.320 -0.168 -0.150 0.194 26 K C -0.774 175.665 176.600 -0.269 0.000 1.023 26 K CA 0.852 57.061 56.287 -0.130 0.000 1.094 26 K CB 0.411 32.895 32.500 -0.026 0.000 0.841 26 K HN 0.322 8.549 8.250 -0.039 0.000 0.523 27 L N -3.430 117.681 121.223 -0.186 0.000 2.910 27 L HA 0.188 4.330 4.340 -0.330 0.000 0.252 27 L C -1.919 174.892 176.870 -0.099 0.000 1.195 27 L CA -1.437 53.319 54.840 -0.139 0.000 1.003 27 L CB 0.339 42.445 42.059 0.078 0.000 1.328 27 L HN -0.350 7.762 8.230 -0.103 0.056 0.540 28 T N -4.740 109.663 114.554 -0.252 0.000 3.032 28 T HA 0.391 4.896 4.350 -0.071 -0.197 0.312 28 T C -0.857 173.676 174.700 -0.279 0.000 1.078 28 T CA -2.098 59.902 62.100 -0.167 0.000 1.028 28 T CB 2.825 71.654 68.868 -0.065 0.000 1.091 28 T HN -0.823 7.141 8.240 -0.320 0.085 0.457 29 L N 5.236 126.303 121.223 -0.260 0.000 2.288 29 L HA 0.250 4.537 4.340 -0.286 -0.119 0.283 29 L C 0.005 176.785 176.870 -0.151 0.000 1.072 29 L CA -0.923 53.765 54.840 -0.254 0.000 0.862 29 L CB -0.929 40.958 42.059 -0.286 0.000 1.245 29 L HN 0.843 8.857 8.230 -0.176 0.110 0.432 30 S N 4.720 120.343 115.700 -0.128 0.000 2.542 30 S HA -0.271 4.378 4.470 -0.074 -0.223 0.287 30 S C 1.190 175.733 174.600 -0.096 0.000 1.315 30 S CA 0.607 58.751 58.200 -0.094 0.000 1.037 30 S CB 1.255 64.405 63.200 -0.083 0.000 0.822 30 S HN 1.098 9.907 8.310 -0.143 -0.584 0.513 31 R N 5.325 125.781 120.500 -0.074 0.000 2.204 31 R HA -0.403 3.890 4.340 -0.077 0.000 0.253 31 R C 2.166 178.418 176.300 -0.080 0.000 1.172 31 R CA 3.721 59.778 56.100 -0.071 0.000 0.994 31 R CB -0.101 30.169 30.300 -0.050 0.000 0.874 31 R HN 0.513 8.746 8.270 -0.061 0.000 0.462 32 K N -2.398 117.954 120.400 -0.080 0.000 2.099 32 K HA -0.166 4.106 4.320 -0.080 0.000 0.203 32 K C 1.746 178.280 176.600 -0.110 0.000 1.047 32 K CA 3.138 59.375 56.287 -0.084 0.000 0.963 32 K CB -0.226 32.234 32.500 -0.066 0.000 0.759 32 K HN -0.500 7.654 8.250 -0.076 0.050 0.451 33 E N 1.164 121.293 120.200 -0.118 0.000 2.118 33 E HA -0.351 3.929 4.350 -0.117 0.000 0.195 33 E C 2.449 178.936 176.600 -0.187 0.000 0.992 33 E CA 3.299 59.615 56.400 -0.140 0.000 0.804 33 E CB -0.241 29.364 29.700 -0.159 0.000 0.741 33 E HN -0.696 7.518 8.360 -0.109 0.080 0.458 34 L N -1.008 120.104 121.223 -0.185 0.000 2.072 34 L HA -0.233 3.961 4.340 -0.242 0.000 0.205 34 L C 0.805 177.554 176.870 -0.203 0.000 1.079 34 L CA 3.452 58.163 54.840 -0.214 0.000 0.752 34 L CB 0.025 41.965 42.059 -0.199 0.000 0.906 34 L HN 0.667 8.695 8.230 -0.159 0.107 0.436 35 K N -1.267 119.038 120.400 -0.157 0.000 2.097 35 K HA -0.404 3.848 4.320 -0.113 0.000 0.205 35 K C 2.115 178.623 176.600 -0.154 0.000 1.050 35 K CA 3.416 59.627 56.287 -0.128 0.000 0.938 35 K CB -0.325 32.120 32.500 -0.093 0.000 0.718 35 K HN -0.772 7.395 8.250 -0.139 0.000 0.442 36 E N 0.213 120.292 120.200 -0.202 0.000 2.013 36 E HA -0.353 3.843 4.350 -0.256 0.000 0.202 36 E C 1.901 178.216 176.600 -0.477 0.000 1.018 36 E CA 2.832 59.042 56.400 -0.316 0.000 0.834 36 E CB -0.340 29.167 29.700 -0.322 0.000 0.770 36 E HN -0.184 8.069 8.360 -0.178 0.000 0.459 37 L N -1.100 119.805 121.223 -0.529 0.000 2.013 37 L HA -0.402 3.397 4.340 -0.902 0.000 0.212 37 L C 2.037 178.815 176.870 -0.154 0.000 1.073 37 L CA 3.239 57.805 54.840 -0.456 0.000 0.753 37 L CB -0.011 41.951 42.059 -0.161 0.000 0.890 37 L HN -0.088 7.773 8.230 -0.427 0.113 0.432 38 I N -1.739 118.774 120.570 -0.095 0.000 2.127 38 I HA -0.607 3.725 4.170 0.270 0.000 0.241 38 I C 1.863 178.003 176.117 0.039 0.000 1.075 38 I CA 4.636 65.976 61.300 0.067 0.000 1.334 38 I CB -0.172 37.845 38.000 0.028 0.000 1.040 38 I HN 0.547 8.540 8.210 -0.173 0.113 0.405 39 K N -3.311 117.061 120.400 -0.046 0.000 2.504 39 K HA -0.185 4.140 4.320 0.008 0.000 0.195 39 K C 1.288 177.860 176.600 -0.045 0.000 1.036 39 K CA 2.342 58.608 56.287 -0.035 0.000 0.984 39 K CB -0.450 32.020 32.500 -0.051 0.000 0.788 39 K HN -0.671 7.519 8.250 -0.100 0.000 0.488 40 K N -2.955 117.389 120.400 -0.092 0.000 2.202 40 K HA -0.009 4.303 4.320 -0.014 0.000 0.201 40 K C 1.261 177.894 176.600 0.055 0.000 1.051 40 K CA 1.268 57.528 56.287 -0.045 0.000 0.977 40 K CB 0.057 32.446 32.500 -0.186 0.000 0.792 40 K HN -0.532 7.458 8.250 -0.155 0.168 0.469 41 E N -2.327 117.926 120.200 0.088 0.000 2.250 41 E HA -0.011 4.412 4.350 0.123 0.000 0.192 41 E C 0.339 176.993 176.600 0.090 0.000 0.986 41 E CA 1.253 57.730 56.400 0.129 0.000 0.849 41 E CB 1.487 31.319 29.700 0.220 0.000 0.797 41 E HN -0.036 8.180 8.360 0.062 0.181 0.482 42 L N -0.325 120.956 121.223 0.097 0.000 2.318 42 L HA 0.344 4.728 4.340 0.074 0.000 0.277 42 L C -0.716 176.198 176.870 0.073 0.000 1.008 42 L CA -1.812 53.082 54.840 0.090 0.000 0.846 42 L CB -0.337 41.799 42.059 0.129 0.000 1.220 42 L HN 0.210 8.502 8.230 0.105 0.000 0.423 43 C N 4.957 124.295 119.300 0.063 0.000 2.539 43 C HA -0.121 4.366 4.460 0.044 0.000 0.271 43 C C 1.004 176.024 174.990 0.049 0.000 1.412 43 C CA 0.418 59.466 59.018 0.050 0.000 1.729 43 C CB -0.986 26.780 27.740 0.044 0.000 1.739 43 C HN 0.818 9.087 8.230 0.065 0.000 0.570 44 L N 0.328 121.587 121.223 0.060 0.000 2.046 44 L HA -0.153 4.218 4.340 0.051 0.000 0.208 44 L C 1.005 177.904 176.870 0.049 0.000 1.077 44 L CA 1.822 56.696 54.840 0.057 0.000 0.747 44 L CB -0.488 41.614 42.059 0.071 0.000 0.896 44 L HN -0.265 7.911 8.230 0.073 0.098 0.432 45 G N -3.204 105.623 108.800 0.045 0.000 2.254 45 G HA2 -0.349 3.630 3.960 0.031 0.000 0.225 45 G HA3 -0.349 nan 3.960 nan 0.000 0.225 45 G C 0.415 175.336 174.900 0.036 0.000 1.003 45 G CA 0.057 45.178 45.100 0.036 0.000 0.622 45 G HN 0.142 8.462 8.290 0.049 0.000 0.507 46 E N -0.430 119.797 120.200 0.044 0.000 2.476 46 E HA 0.063 4.434 4.350 0.035 0.000 0.191 46 E C -0.151 176.479 176.600 0.049 0.000 1.064 46 E CA 0.023 56.448 56.400 0.043 0.000 0.866 46 E CB -0.463 29.264 29.700 0.045 0.000 0.952 46 E HN 0.375 8.688 8.360 0.050 0.077 0.492 47 M N -0.830 118.802 119.600 0.053 0.000 3.759 47 M HA 0.018 4.537 4.480 0.065 0.000 0.190 47 M C -0.505 175.815 176.300 0.033 0.000 1.478 47 M CA -1.109 54.225 55.300 0.056 0.000 1.691 47 M CB -2.327 30.315 32.600 0.070 0.000 1.113 47 M HN -0.172 8.067 8.290 0.052 0.081 0.542 48 K N 0.968 121.385 120.400 0.029 0.000 2.090 48 K HA 0.083 4.410 4.320 0.012 0.000 0.250 48 K C 0.780 177.387 176.600 0.011 0.000 1.004 48 K CA -0.661 55.636 56.287 0.017 0.000 0.919 48 K CB 1.241 33.752 32.500 0.018 0.000 1.045 48 K HN -0.225 7.941 8.250 0.036 0.106 0.471 49 E N 2.050 122.252 120.200 0.003 0.000 2.049 49 E HA -0.338 4.007 4.350 -0.008 0.000 0.198 49 E C 2.107 178.706 176.600 -0.001 0.000 1.007 49 E CA 3.698 60.096 56.400 -0.003 0.000 0.809 49 E CB -0.740 28.956 29.700 -0.006 0.000 0.749 49 E HN 0.615 8.977 8.360 0.002 0.000 0.450 50 S N -1.002 114.700 115.700 0.004 0.000 2.428 50 S HA -0.140 4.331 4.470 0.003 0.000 0.230 50 S C 2.232 176.840 174.600 0.013 0.000 1.014 50 S CA 3.022 61.226 58.200 0.006 0.000 0.957 50 S CB -0.677 62.528 63.200 0.007 0.000 0.784 50 S HN 0.194 8.506 8.310 0.004 0.000 0.499 51 S N 3.458 119.169 115.700 0.019 0.000 2.368 51 S HA -0.248 4.240 4.470 0.031 0.000 0.225 51 S C 2.079 176.698 174.600 0.032 0.000 1.030 51 S CA 3.080 61.298 58.200 0.030 0.000 0.999 51 S CB -0.317 62.905 63.200 0.037 0.000 0.844 51 S HN -0.586 7.702 8.310 0.017 0.033 0.459 52 I N 1.955 122.538 120.570 0.021 0.000 2.353 52 I HA -0.419 3.763 4.170 0.021 0.000 0.248 52 I C 1.545 177.658 176.117 -0.006 0.000 1.119 52 I CA 3.952 65.257 61.300 0.008 0.000 1.417 52 I CB -0.185 37.810 38.000 -0.008 0.000 1.078 52 I HN 0.297 8.517 8.210 0.017 0.000 0.421 53 D N 0.220 120.617 120.400 -0.005 0.000 2.149 53 D HA -0.235 4.395 4.640 -0.017 0.000 0.201 53 D C 2.107 178.407 176.300 0.001 0.000 0.972 53 D CA 3.967 57.963 54.000 -0.008 0.000 0.835 53 D CB -0.182 40.614 40.800 -0.007 0.000 0.966 53 D HN -0.113 8.174 8.370 -0.001 0.083 0.476 54 D N 0.270 120.676 120.400 0.010 0.000 2.097 54 D HA -0.225 4.423 4.640 0.013 0.000 0.197 54 D C 1.974 178.288 176.300 0.024 0.000 0.984 54 D CA 3.438 57.448 54.000 0.017 0.000 0.826 54 D CB 0.330 41.143 40.800 0.022 0.000 0.973 54 D HN -0.272 8.105 8.370 0.012 0.000 0.460 55 L N -0.304 120.939 121.223 0.032 0.000 2.012 55 L HA -0.381 3.998 4.340 0.066 0.000 0.210 55 L C 1.340 178.224 176.870 0.023 0.000 1.073 55 L CA 3.361 58.230 54.840 0.049 0.000 0.748 55 L CB -0.251 41.853 42.059 0.074 0.000 0.891 55 L HN -0.126 8.123 8.230 0.032 0.000 0.431 56 M N -0.523 119.071 119.600 -0.010 0.000 2.082 56 M HA -0.521 3.930 4.480 -0.048 0.000 0.258 56 M C 1.553 177.850 176.300 -0.006 0.000 1.071 56 M CA 2.495 57.778 55.300 -0.028 0.000 1.103 56 M CB -0.993 31.582 32.600 -0.041 0.000 1.307 56 M HN 0.408 8.574 8.290 -0.012 0.117 0.409 57 K N -3.331 117.070 120.400 0.001 0.000 2.211 57 K HA -0.324 3.999 4.320 0.004 0.000 0.204 57 K C 1.670 178.281 176.600 0.017 0.000 1.047 57 K CA 2.736 59.027 56.287 0.007 0.000 0.935 57 K CB -0.340 32.164 32.500 0.007 0.000 0.728 57 K HN -0.345 7.904 8.250 -0.001 0.000 0.452 58 S N -2.315 113.400 115.700 0.025 0.000 2.458 58 S HA -0.096 4.393 4.470 0.031 0.000 0.223 58 S C 1.747 176.374 174.600 0.044 0.000 1.019 58 S CA 2.388 60.609 58.200 0.036 0.000 0.937 58 S CB 0.688 63.915 63.200 0.044 0.000 0.788 58 S HN -0.210 7.982 8.310 0.025 0.133 0.511 59 L N 1.863 123.113 121.223 0.045 0.000 2.131 59 L HA -0.170 4.214 4.340 0.072 0.000 0.206 59 L C 0.601 177.498 176.870 0.045 0.000 1.087 59 L CA 2.270 57.144 54.840 0.056 0.000 0.767 59 L CB 0.513 42.600 42.059 0.047 0.000 0.917 59 L HN 0.122 8.269 8.230 0.035 0.104 0.441 60 D N -0.840 119.577 120.400 0.029 0.000 2.600 60 D HA 0.116 5.036 4.640 0.030 -0.262 0.226 60 D C 0.865 177.181 176.300 0.026 0.000 1.119 60 D CA -1.274 52.741 54.000 0.024 0.000 1.051 60 D CB -1.309 39.496 40.800 0.009 0.000 1.106 60 D HN 0.105 8.487 8.370 0.020 0.000 0.491 61 K N 5.051 125.471 120.400 0.033 0.000 2.189 61 K HA -0.293 4.044 4.320 0.029 0.000 0.207 61 K C 0.562 177.177 176.600 0.025 0.000 1.046 61 K CA 2.694 58.999 56.287 0.031 0.000 0.928 61 K CB 0.019 32.541 32.500 0.036 0.000 0.720 61 K HN -0.047 8.182 8.250 0.041 0.046 0.458 62 N N -4.726 113.988 118.700 0.024 0.000 2.184 62 N HA 0.050 4.801 4.740 0.018 0.000 0.206 62 N C -0.116 175.403 175.510 0.014 0.000 1.151 62 N CA -1.091 51.971 53.050 0.020 0.000 0.878 62 N CB -0.046 38.455 38.487 0.023 0.000 1.014 62 N HN -0.440 7.899 8.380 0.026 0.057 0.512 63 S N -1.404 114.303 115.700 0.012 0.000 3.261 63 S HA -0.299 4.301 4.470 0.005 -0.127 0.287 63 S C 0.113 174.714 174.600 0.003 0.000 1.281 63 S CA 1.730 59.934 58.200 0.007 0.000 1.053 63 S CB -0.819 62.385 63.200 0.006 0.000 1.251 63 S HN -0.138 8.066 8.310 0.014 0.115 0.659 64 D N -0.002 120.400 120.400 0.004 0.000 2.317 64 D HA -0.066 4.573 4.640 -0.001 0.000 0.211 64 D C 0.515 176.810 176.300 -0.008 0.000 0.966 64 D CA 0.925 54.925 54.000 -0.000 0.000 0.876 64 D CB 0.212 41.014 40.800 0.004 0.000 0.927 64 D HN -0.410 8.058 8.370 0.007 -0.093 0.519 65 Q N -6.229 113.565 119.800 -0.010 0.000 2.416 65 Q HA -0.542 3.901 4.340 -0.019 -0.115 0.235 65 Q C -1.851 174.130 176.000 -0.031 0.000 0.773 65 Q CA 1.532 57.323 55.803 -0.020 0.000 1.286 65 Q CB -2.051 26.674 28.738 -0.020 0.000 1.556 65 Q HN 0.046 8.659 8.270 -0.004 -0.345 0.650 66 E N -2.974 117.209 120.200 -0.028 0.000 2.222 66 E HA 0.193 4.668 4.350 -0.059 -0.160 0.272 66 E C -0.741 175.848 176.600 -0.018 0.000 0.982 66 E CA -2.140 54.237 56.400 -0.040 0.000 0.842 66 E CB 2.177 31.849 29.700 -0.047 0.000 1.144 66 E HN -0.382 8.214 8.360 -0.016 -0.246 0.397 67 I N 3.688 124.244 120.570 -0.024 0.000 2.287 67 I HA 0.073 4.489 4.170 0.043 -0.221 0.290 67 I C -0.136 176.018 176.117 0.062 0.000 1.069 67 I CA -3.165 58.150 61.300 0.025 0.000 1.237 67 I CB -1.162 36.851 38.000 0.022 0.000 1.418 67 I HN 0.406 8.421 8.210 -0.061 0.158 0.481 68 D N 8.398 128.854 120.400 0.093 0.000 2.364 68 D HA -0.143 4.593 4.640 0.161 0.000 0.236 68 D C 0.672 177.110 176.300 0.230 0.000 1.221 68 D CA 0.570 54.663 54.000 0.155 0.000 0.891 68 D CB 1.598 42.476 40.800 0.129 0.000 1.190 68 D HN -0.300 8.393 8.370 0.074 -0.279 0.449 69 F N 2.212 122.266 119.950 0.173 0.000 2.161 69 F HA -0.359 4.185 4.527 0.028 0.000 0.300 69 F C 1.234 177.078 175.800 0.074 0.000 1.089 69 F CA 4.223 62.270 58.000 0.078 0.000 1.282 69 F CB 0.333 39.334 39.000 0.002 0.000 1.010 69 F HN 0.752 9.297 8.300 0.407 0.000 0.485 70 K N -3.901 116.673 120.400 0.290 0.000 2.365 70 K HA -0.088 4.342 4.320 0.183 0.000 0.197 70 K C 1.288 177.974 176.600 0.142 0.000 1.042 70 K CA 1.362 57.758 56.287 0.181 0.000 0.987 70 K CB -0.443 32.129 32.500 0.120 0.000 0.779 70 K HN -0.417 8.255 8.250 0.264 -0.263 0.484 71 E N -0.155 120.136 120.200 0.151 0.000 2.072 71 E HA -0.224 4.188 4.350 0.103 0.000 0.190 71 E C 1.925 178.627 176.600 0.171 0.000 0.982 71 E CA 2.508 58.986 56.400 0.131 0.000 0.803 71 E CB 0.218 29.984 29.700 0.109 0.000 0.755 71 E HN -0.523 7.878 8.360 0.175 0.064 0.453 72 Y N 1.363 121.681 120.300 0.031 0.000 2.274 72 Y HA -0.362 4.216 4.550 0.047 0.000 0.290 72 Y C 1.066 177.001 175.900 0.059 0.000 1.145 72 Y CA 2.006 60.109 58.100 0.005 0.000 1.203 72 Y CB 0.005 38.346 38.460 -0.198 0.000 0.984 72 Y HN 0.328 8.770 8.280 0.271 0.000 0.533 73 S N -0.333 115.376 115.700 0.014 0.000 2.442 73 S HA -0.366 3.987 4.470 -0.194 0.000 0.236 73 S C 2.194 176.771 174.600 -0.039 0.000 1.007 73 S CA 3.356 61.519 58.200 -0.061 0.000 0.965 73 S CB -0.482 62.735 63.200 0.028 0.000 0.773 73 S HN -0.142 8.254 8.310 0.143 0.000 0.504 74 V N 2.356 122.290 119.914 0.033 0.000 2.427 74 V HA -0.383 3.751 4.120 0.025 0.000 0.248 74 V C 1.323 177.467 176.094 0.084 0.000 1.051 74 V CA 3.783 66.114 62.300 0.052 0.000 1.048 74 V CB -0.409 31.459 31.823 0.075 0.000 0.666 74 V HN -0.293 7.797 8.190 0.068 0.141 0.456 75 F N 1.239 121.134 119.950 -0.091 0.000 2.075 75 F HA -0.351 4.152 4.527 -0.040 0.000 0.297 75 F C 1.049 176.751 175.800 -0.163 0.000 1.113 75 F CA 3.255 61.195 58.000 -0.100 0.000 1.218 75 F CB 0.057 39.013 39.000 -0.074 0.000 0.984 75 F HN -0.937 7.390 8.300 0.197 0.092 0.472 76 L N -2.591 118.458 121.223 -0.290 0.000 2.079 76 L HA -0.519 3.504 4.340 -0.528 0.000 0.210 76 L C 2.401 179.121 176.870 -0.251 0.000 1.081 76 L CA 3.278 57.885 54.840 -0.389 0.000 0.752 76 L CB -0.863 40.966 42.059 -0.382 0.000 0.896 76 L HN -0.300 7.792 8.230 -0.230 0.000 0.433 77 T N 1.955 116.419 114.554 -0.149 0.000 2.674 77 T HA -0.421 3.874 4.350 -0.090 0.000 0.265 77 T C 2.150 176.804 174.700 -0.077 0.000 1.039 77 T CA 4.657 66.704 62.100 -0.089 0.000 1.150 77 T CB -0.266 68.576 68.868 -0.043 0.000 0.864 77 T HN 0.053 8.210 8.240 -0.124 0.008 0.427 78 M N 0.914 120.475 119.600 -0.065 0.000 2.149 78 M HA -0.411 4.065 4.480 -0.006 0.000 0.261 78 M C 2.439 178.706 176.300 -0.054 0.000 1.064 78 M CA 4.281 59.560 55.300 -0.034 0.000 1.102 78 M CB -0.181 32.423 32.600 0.006 0.000 1.369 78 M HN -0.356 7.902 8.290 -0.054 0.000 0.408 79 L N -1.237 119.884 121.223 -0.169 0.000 2.027 79 L HA -0.332 4.008 4.340 0.001 0.000 0.206 79 L C 1.864 178.695 176.870 -0.066 0.000 1.074 79 L CA 3.040 57.786 54.840 -0.157 0.000 0.745 79 L CB -0.478 41.310 42.059 -0.451 0.000 0.898 79 L HN -0.032 8.036 8.230 -0.271 0.000 0.433 80 C N -1.240 117.982 119.300 -0.130 0.000 2.422 80 C HA -0.419 3.986 4.460 -0.092 0.000 0.279 80 C C 2.258 177.246 174.990 -0.004 0.000 1.305 80 C CA 5.077 64.045 59.018 -0.084 0.000 1.757 80 C CB -0.430 27.241 27.740 -0.115 0.000 1.962 80 C HN 0.242 8.363 8.230 -0.183 0.000 0.499 81 M N -0.190 119.413 119.600 0.005 0.000 2.200 81 M HA -0.314 4.184 4.480 0.030 0.000 0.265 81 M C 1.683 178.034 176.300 0.084 0.000 1.066 81 M CA 4.005 59.326 55.300 0.035 0.000 1.127 81 M CB -0.242 32.370 32.600 0.020 0.000 1.379 81 M HN 0.105 8.383 8.290 -0.021 0.000 0.420 82 A N -0.334 122.556 122.820 0.117 0.000 1.930 82 A HA -0.211 4.177 4.320 0.114 0.000 0.217 82 A C 2.189 179.879 177.584 0.176 0.000 1.175 82 A CA 2.986 55.111 52.037 0.147 0.000 0.627 82 A CB -0.852 18.236 19.000 0.147 0.000 0.815 82 A HN 0.112 8.241 8.150 0.095 0.078 0.443 83 Y N -2.886 117.429 120.300 0.026 0.000 2.395 83 Y HA -0.303 4.275 4.550 0.046 0.000 0.293 83 Y C 1.973 177.939 175.900 0.111 0.000 1.123 83 Y CA 3.225 61.339 58.100 0.024 0.000 1.227 83 Y CB -0.664 37.738 38.460 -0.097 0.000 1.012 83 Y HN 0.199 8.743 8.280 0.439 0.000 0.552 84 N N 0.105 118.915 118.700 0.184 0.000 2.142 84 N HA -0.334 4.477 4.740 0.118 0.000 0.186 84 N C 1.797 177.432 175.510 0.210 0.000 1.023 84 N CA 3.439 56.575 53.050 0.144 0.000 0.852 84 N CB -0.061 38.461 38.487 0.057 0.000 0.998 84 N HN -0.618 7.773 8.380 0.163 0.087 0.424 85 D N -0.671 119.828 120.400 0.166 0.000 2.224 85 D HA -0.143 4.559 4.640 0.104 0.000 0.205 85 D C 1.504 177.880 176.300 0.125 0.000 0.965 85 D CA 3.076 57.149 54.000 0.122 0.000 0.852 85 D CB -0.393 40.454 40.800 0.078 0.000 0.947 85 D HN -0.185 8.271 8.370 0.143 0.000 0.494 86 F N -0.790 119.162 119.950 0.004 0.000 2.075 86 F HA -0.342 4.155 4.527 -0.050 0.000 0.297 86 F C 1.598 177.435 175.800 0.062 0.000 1.113 86 F CA 3.627 61.614 58.000 -0.022 0.000 1.218 86 F CB 0.447 39.367 39.000 -0.134 0.000 0.984 86 F HN -0.450 8.029 8.300 0.319 0.013 0.472 87 F N 0.352 120.425 119.950 0.206 0.000 2.250 87 F HA -0.402 4.206 4.527 0.135 0.000 0.301 87 F C 0.858 176.695 175.800 0.063 0.000 1.077 87 F CA 3.458 61.532 58.000 0.123 0.000 1.348 87 F CB 0.213 39.276 39.000 0.104 0.000 1.040 87 F HN -0.020 8.590 8.300 0.516 0.000 0.509 88 L N -3.234 118.111 121.223 0.203 0.000 2.465 88 L HA -0.286 4.099 4.340 0.075 0.000 0.224 88 L C 1.260 178.118 176.870 -0.019 0.000 1.145 88 L CA 2.050 56.940 54.840 0.083 0.000 0.834 88 L CB -0.553 41.565 42.059 0.097 0.000 0.944 88 L HN 0.039 8.394 8.230 0.261 0.032 0.451 89 E N -3.150 117.017 120.200 -0.053 0.000 2.474 89 E HA 0.005 4.304 4.350 -0.084 0.000 0.195 89 E C 0.549 177.081 176.600 -0.113 0.000 1.039 89 E CA 0.740 57.081 56.400 -0.098 0.000 0.881 89 E CB -0.315 29.295 29.700 -0.149 0.000 0.970 89 E HN -0.337 7.849 8.360 -0.023 0.159 0.486 90 D N -0.253 120.058 120.400 -0.149 0.000 3.234 90 D HA 0.068 4.628 4.640 -0.132 0.000 0.281 90 D C 1.086 177.225 176.300 -0.269 0.000 1.405 90 D CA 1.296 55.184 54.000 -0.187 0.000 1.115 90 D CB 2.487 43.184 40.800 -0.172 0.000 1.198 90 D HN -0.560 7.543 8.370 -0.156 0.173 0.388 91 N N 0.719 119.119 118.700 -0.499 0.000 2.623 91 N HA 0.064 4.608 4.740 -0.326 0.000 0.263 91 N C -0.028 175.337 175.510 -0.241 0.000 1.218 91 N CA -0.242 52.506 53.050 -0.504 0.000 0.949 91 N CB -0.284 37.516 38.487 -1.145 0.000 1.270 91 N HN -0.132 7.841 8.380 -0.679 0.000 0.507 92 K N 0.000 120.310 120.400 -0.149 0.000 2.780 92 K HA 0.000 4.485 4.320 -0.048 -0.193 0.191 92 K CA 0.000 56.248 56.287 -0.065 0.000 0.838 92 K CB 0.000 32.464 32.500 -0.060 0.000 1.064 92 K HN 0.000 8.024 8.250 -0.170 0.124 0.543