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 1sg5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSMNDTYQPI NCDDYDNLEL ACQHHLMLTL ELKDGEKLQA KASDLVSRKN DATA SEQUENCE VEYLVVEAAG ETRELRLDKI TSFSHPEIGT VVVSES 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 0.007 0.000 0.227 1 M C 0.000 176.306 176.300 0.011 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 S N 1.250 116.958 115.700 0.013 0.000 2.473 2 S HA 0.313 4.791 4.470 0.014 0.000 0.307 2 S C -0.490 174.120 174.600 0.016 0.000 1.094 2 S CA -0.223 57.987 58.200 0.016 0.000 1.070 2 S CB 1.546 64.760 63.200 0.023 0.000 1.019 2 S HN 0.008 8.326 8.310 0.013 0.000 0.480 3 M N 2.333 121.941 119.600 0.014 0.000 2.638 3 M HA -0.039 4.449 4.480 0.013 0.000 0.256 3 M C -0.767 175.542 176.300 0.015 0.000 1.282 3 M CA 0.504 55.812 55.300 0.013 0.000 1.155 3 M CB 0.868 33.474 32.600 0.009 0.000 1.345 3 M HN 0.287 8.585 8.290 0.013 0.000 0.523 4 N N 0.399 119.109 118.700 0.016 0.000 2.456 4 N HA 0.124 4.873 4.740 0.015 0.000 0.288 4 N C -0.890 174.635 175.510 0.024 0.000 1.059 4 N CA -0.190 52.869 53.050 0.016 0.000 0.946 4 N CB 1.036 39.529 38.487 0.010 0.000 1.150 4 N HN -0.198 8.191 8.380 0.014 0.000 0.479 5 D N 2.175 122.593 120.400 0.030 0.000 2.614 5 D HA 0.253 4.923 4.640 0.050 0.000 0.264 5 D C -0.954 175.363 176.300 0.029 0.000 1.092 5 D CA -0.293 53.736 54.000 0.049 0.000 1.071 5 D CB 1.486 42.335 40.800 0.083 0.000 1.443 5 D HN 0.069 8.454 8.370 0.024 0.000 0.528 6 T N -4.595 109.975 114.554 0.026 0.000 4.041 6 T HA 0.017 4.364 4.350 -0.006 0.000 0.316 6 T C -1.377 173.286 174.700 -0.063 0.000 0.919 6 T CA 0.128 62.211 62.100 -0.028 0.000 0.994 6 T CB 0.511 69.335 68.868 -0.074 0.000 1.154 6 T HN -0.079 8.201 8.240 0.067 0.000 0.475 7 Y N 3.836 124.135 120.300 -0.002 0.000 2.518 7 Y HA 0.007 4.557 4.550 -0.000 0.000 0.344 7 Y C -1.330 174.575 175.900 0.009 0.000 0.982 7 Y CA 0.429 58.531 58.100 0.003 0.000 1.234 7 Y CB -0.276 38.189 38.460 0.009 0.000 1.114 7 Y HN -0.373 8.020 8.280 0.189 0.000 0.515 8 Q N 6.005 125.896 119.800 0.151 0.000 2.245 8 Q HA 0.315 4.719 4.340 0.107 0.000 0.256 8 Q C -1.750 174.340 176.000 0.151 0.000 0.942 8 Q CA -2.789 53.081 55.803 0.113 0.000 0.896 8 Q CB 1.399 30.164 28.738 0.045 0.000 1.272 8 Q HN 0.099 8.410 8.270 0.068 0.000 0.442 9 P HA -0.178 4.335 4.420 0.155 0.000 0.217 9 P C -1.203 176.183 177.300 0.143 0.000 1.150 9 P CA 1.585 64.781 63.100 0.160 0.000 0.832 9 P CB 0.667 32.502 31.700 0.224 0.000 0.787 10 I N -8.099 112.546 120.570 0.125 0.000 2.958 10 I HA -0.080 4.352 4.170 0.228 -0.125 0.275 10 I C -2.107 174.091 176.117 0.135 0.000 0.976 10 I CA 0.694 62.080 61.300 0.143 0.000 1.808 10 I CB 1.018 39.016 38.000 -0.004 0.000 1.943 10 I HN -0.484 7.775 8.210 0.110 0.018 0.363 11 N N 0.567 119.302 118.700 0.059 0.000 2.509 11 N HA 0.089 4.907 4.740 0.130 0.000 0.287 11 N C -1.241 174.298 175.510 0.050 0.000 1.121 11 N CA -0.122 52.968 53.050 0.068 0.000 0.977 11 N CB 0.861 39.352 38.487 0.007 0.000 1.167 11 N HN -0.045 8.347 8.380 0.019 0.000 0.476 12 C N 0.454 119.796 119.300 0.071 0.000 2.536 12 C HA 0.214 4.852 4.460 0.025 -0.164 0.385 12 C C 0.754 175.774 174.990 0.050 0.000 2.253 12 C CA -1.204 57.845 59.018 0.051 0.000 1.823 12 C CB 1.970 29.743 27.740 0.056 0.000 2.000 12 C HN 0.350 8.656 8.230 0.126 0.000 0.444 13 D N -0.239 120.186 120.400 0.041 0.000 2.087 13 D HA -0.208 4.436 4.640 0.006 0.000 0.201 13 D C 0.659 176.979 176.300 0.032 0.000 0.980 13 D CA 3.358 57.371 54.000 0.023 0.000 0.849 13 D CB -0.434 40.373 40.800 0.013 0.000 1.001 13 D HN 0.178 8.573 8.370 0.041 0.000 0.452 14 D N -2.273 118.157 120.400 0.050 0.000 2.149 14 D HA -0.212 4.433 4.640 0.008 0.000 0.206 14 D C 2.002 178.333 176.300 0.051 0.000 0.967 14 D CA 2.487 56.507 54.000 0.033 0.000 0.848 14 D CB -1.529 39.285 40.800 0.023 0.000 0.998 14 D HN 0.091 8.497 8.370 0.059 0.000 0.474 15 Y N 0.942 121.235 120.300 -0.012 0.000 2.365 15 Y HA -0.336 4.211 4.550 -0.005 0.000 0.287 15 Y C 1.462 177.357 175.900 -0.009 0.000 1.162 15 Y CA 2.458 60.557 58.100 -0.003 0.000 1.260 15 Y CB -0.271 38.196 38.460 0.012 0.000 0.976 15 Y HN -0.188 8.225 8.280 0.221 0.000 0.548 16 D N -3.147 117.345 120.400 0.154 0.000 2.194 16 D HA -0.235 4.460 4.640 0.092 0.000 0.204 16 D C 2.085 178.370 176.300 -0.025 0.000 0.964 16 D CA 2.974 57.010 54.000 0.061 0.000 0.846 16 D CB -0.240 40.575 40.800 0.025 0.000 0.962 16 D HN 0.233 8.629 8.370 0.136 0.055 0.490 17 N N -0.231 118.450 118.700 -0.031 0.000 2.216 17 N HA -0.156 4.549 4.740 -0.058 0.000 0.183 17 N C 2.032 177.486 175.510 -0.092 0.000 1.017 17 N CA 2.558 55.573 53.050 -0.059 0.000 0.861 17 N CB 0.161 38.620 38.487 -0.047 0.000 0.986 17 N HN -0.067 8.186 8.380 -0.009 0.122 0.428 18 L N -1.271 119.879 121.223 -0.122 0.000 2.209 18 L HA -0.073 4.179 4.340 -0.146 0.000 0.207 18 L C 1.311 178.081 176.870 -0.166 0.000 1.094 18 L CA 2.680 57.419 54.840 -0.168 0.000 0.790 18 L CB 0.327 42.247 42.059 -0.232 0.000 0.932 18 L HN -0.375 7.785 8.230 -0.116 0.000 0.447 19 E N 0.267 120.382 120.200 -0.142 0.000 2.046 19 E HA -0.318 4.020 4.350 -0.020 0.000 0.190 19 E C 2.260 178.833 176.600 -0.045 0.000 0.982 19 E CA 2.825 59.210 56.400 -0.026 0.000 0.800 19 E CB -0.804 28.992 29.700 0.159 0.000 0.756 19 E HN -0.201 8.079 8.360 -0.134 0.000 0.449 20 L N -0.432 120.679 121.223 -0.187 0.000 2.093 20 L HA -0.101 3.948 4.340 -0.484 0.000 0.208 20 L C 1.461 178.299 176.870 -0.052 0.000 1.085 20 L CA 2.273 56.974 54.840 -0.232 0.000 0.755 20 L CB -0.847 41.087 42.059 -0.208 0.000 0.904 20 L HN -0.404 7.734 8.230 -0.154 0.000 0.435 21 A N -1.641 121.117 122.820 -0.103 0.000 1.850 21 A HA -0.223 4.020 4.320 -0.129 0.000 0.212 21 A C 2.072 179.470 177.584 -0.310 0.000 1.208 21 A CA 2.949 54.883 52.037 -0.172 0.000 0.609 21 A CB -0.397 18.500 19.000 -0.172 0.000 0.860 21 A HN -0.470 7.611 8.150 -0.114 0.000 0.448 22 C N -4.117 115.041 119.300 -0.237 0.000 2.492 22 C HA -0.127 4.123 4.460 -0.351 0.000 0.279 22 C C 1.948 176.839 174.990 -0.165 0.000 1.335 22 C CA 2.712 61.589 59.018 -0.234 0.000 1.734 22 C CB -0.918 26.721 27.740 -0.168 0.000 2.027 22 C HN -0.093 7.929 8.230 -0.182 0.099 0.496 23 Q N -2.020 117.736 119.800 -0.072 0.000 2.212 23 Q HA -0.167 4.093 4.340 -0.133 0.000 0.199 23 Q C 1.233 177.134 176.000 -0.165 0.000 0.950 23 Q CA 2.449 58.236 55.803 -0.027 0.000 0.863 23 Q CB 0.616 29.474 28.738 0.199 0.000 0.944 23 Q HN -0.170 7.971 8.270 -0.041 0.104 0.465 24 H N -4.640 114.333 119.070 -0.161 0.000 2.615 24 H HA 0.254 4.954 4.556 0.240 0.000 0.275 24 H C -0.365 175.035 175.328 0.121 0.000 0.981 24 H CA -0.246 55.827 56.048 0.043 0.000 1.252 24 H CB 2.683 32.544 29.762 0.165 0.000 1.447 24 H HN -0.088 8.151 8.280 0.222 0.174 0.498 25 H N -0.418 118.694 119.070 0.070 0.000 2.557 25 H HA -0.468 4.235 4.556 0.039 -0.123 0.319 25 H C 0.630 176.035 175.328 0.129 0.000 1.102 25 H CA 1.185 57.274 56.048 0.068 0.000 1.126 25 H CB -1.918 27.865 29.762 0.035 0.000 1.498 25 H HN -0.108 8.042 8.280 0.071 0.173 0.411 26 L N -8.734 112.646 121.223 0.262 0.000 2.560 26 L HA -0.532 3.899 4.340 0.151 0.000 0.431 26 L C -0.083 176.911 176.870 0.206 0.000 1.606 26 L CA 2.906 57.863 54.840 0.195 0.000 3.191 26 L CB -1.562 40.592 42.059 0.159 0.000 1.253 26 L HN -0.183 8.178 8.230 0.219 0.000 0.811 27 M N 0.244 119.983 119.600 0.232 0.000 2.108 27 M HA 0.477 5.373 4.480 0.129 -0.339 0.347 27 M C -0.352 176.081 176.300 0.222 0.000 1.326 27 M CA 0.125 55.530 55.300 0.175 0.000 1.126 27 M CB 0.010 32.669 32.600 0.097 0.000 1.606 27 M HN -0.548 7.816 8.290 0.261 0.083 0.462 28 L N -0.917 120.409 121.223 0.172 0.000 2.319 28 L HA 0.709 5.127 4.340 0.130 0.000 0.267 28 L C -0.750 176.132 176.870 0.020 0.000 1.011 28 L CA -2.121 52.788 54.840 0.116 0.000 0.818 28 L CB 3.389 45.606 42.059 0.263 0.000 1.316 28 L HN -0.037 8.284 8.230 0.152 0.000 0.432 29 T N 1.517 116.056 114.554 -0.025 0.000 2.821 29 T HA 0.319 4.767 4.350 -0.001 -0.099 0.307 29 T C -1.542 173.201 174.700 0.071 0.000 1.034 29 T CA -0.593 61.504 62.100 -0.005 0.000 0.953 29 T CB -0.222 68.612 68.868 -0.057 0.000 0.968 29 T HN 0.110 8.314 8.240 -0.060 0.000 0.462 30 L N 7.173 128.446 121.223 0.083 0.000 2.292 30 L HA 0.246 4.714 4.340 0.214 0.000 0.284 30 L C -2.416 174.509 176.870 0.092 0.000 1.065 30 L CA -0.840 54.075 54.840 0.124 0.000 0.806 30 L CB 1.796 43.908 42.059 0.088 0.000 1.175 30 L HN 1.009 9.178 8.230 0.056 0.095 0.431 31 E N 3.746 124.016 120.200 0.116 0.000 2.317 31 E HA 0.658 5.110 4.350 0.053 -0.070 0.270 31 E C -2.019 174.628 176.600 0.078 0.000 0.885 31 E CA -2.495 53.950 56.400 0.074 0.000 0.760 31 E CB 3.580 33.312 29.700 0.054 0.000 1.227 31 E HN 0.632 9.100 8.360 0.179 0.000 0.434 32 L N -0.600 120.653 121.223 0.051 0.000 2.301 32 L HA 0.406 4.781 4.340 0.058 0.000 0.264 32 L C 1.077 177.966 176.870 0.032 0.000 1.016 32 L CA -1.917 52.950 54.840 0.045 0.000 0.821 32 L CB 2.729 44.807 42.059 0.033 0.000 1.346 32 L HN -0.137 8.107 8.230 0.039 0.009 0.429 33 K N 0.551 120.969 120.400 0.029 0.000 2.144 33 K HA -0.415 3.917 4.320 0.021 0.000 0.209 33 K C 1.320 177.930 176.600 0.015 0.000 1.047 33 K CA 3.637 59.936 56.287 0.021 0.000 0.927 33 K CB -0.115 32.396 32.500 0.018 0.000 0.716 33 K HN -0.081 8.188 8.250 0.033 0.000 0.454 34 D N -3.016 117.392 120.400 0.015 0.000 2.494 34 D HA -0.047 4.598 4.640 0.009 0.000 0.249 34 D C -0.222 176.085 176.300 0.011 0.000 1.223 34 D CA -0.128 53.878 54.000 0.011 0.000 0.865 34 D CB -1.244 39.562 40.800 0.009 0.000 0.974 34 D HN 0.017 8.371 8.370 0.017 0.025 0.491 35 G N -1.153 107.654 108.800 0.012 0.000 2.296 35 G HA2 -0.403 3.564 3.960 0.012 0.000 0.282 35 G HA3 -0.403 3.562 3.960 0.008 0.000 0.282 35 G C -0.001 174.906 174.900 0.012 0.000 1.014 35 G CA 0.700 45.806 45.100 0.011 0.000 0.812 35 G HN -0.529 7.611 8.290 0.014 0.158 0.508 36 E N -1.230 118.980 120.200 0.017 0.000 2.390 36 E HA -0.170 4.188 4.350 0.012 0.000 0.261 36 E C -1.266 175.346 176.600 0.021 0.000 1.076 36 E CA 0.862 57.273 56.400 0.017 0.000 0.905 36 E CB 1.411 31.123 29.700 0.020 0.000 0.984 36 E HN -0.687 7.656 8.360 0.020 0.028 0.427 37 K N 0.814 121.224 120.400 0.016 0.000 2.616 37 K HA 0.473 5.041 4.320 0.025 -0.233 0.255 37 K C -1.545 175.060 176.600 0.009 0.000 0.995 37 K CA -0.949 55.347 56.287 0.015 0.000 0.860 37 K CB 2.197 34.700 32.500 0.005 0.000 1.264 37 K HN 0.139 8.396 8.250 0.013 0.000 0.451 38 L N 0.227 121.458 121.223 0.014 0.000 2.526 38 L HA 0.419 4.759 4.340 0.000 0.000 0.263 38 L C -2.132 174.743 176.870 0.009 0.000 0.943 38 L CA -0.948 53.897 54.840 0.008 0.000 0.859 38 L CB 3.061 45.127 42.059 0.012 0.000 1.313 38 L HN 0.768 8.913 8.230 0.024 0.100 0.406 39 Q N 4.639 124.436 119.800 -0.004 0.000 2.230 39 Q HA 0.906 5.477 4.340 -0.003 -0.233 0.248 39 Q C -1.167 174.841 176.000 0.012 0.000 0.915 39 Q CA -0.737 55.061 55.803 -0.007 0.000 0.900 39 Q CB 1.869 30.585 28.738 -0.036 0.000 1.229 39 Q HN 0.305 8.569 8.270 -0.009 0.000 0.439 40 A N 5.113 127.952 122.820 0.032 0.000 2.359 40 A HA 0.367 4.704 4.320 0.028 0.000 0.303 40 A C -2.103 175.513 177.584 0.054 0.000 1.066 40 A CA -1.067 50.994 52.037 0.040 0.000 0.730 40 A CB 2.892 21.920 19.000 0.046 0.000 1.211 40 A HN 0.814 8.989 8.150 0.042 0.000 0.439 41 K N 5.513 125.939 120.400 0.042 0.000 2.270 41 K HA -0.043 4.313 4.320 0.060 0.000 0.276 41 K C -0.307 176.325 176.600 0.054 0.000 1.023 41 K CA 0.325 56.641 56.287 0.048 0.000 0.955 41 K CB 0.801 33.320 32.500 0.032 0.000 0.975 41 K HN 0.458 8.727 8.250 0.031 0.000 0.471 42 A N 3.415 126.274 122.820 0.066 0.000 2.439 42 A HA -0.226 4.136 4.320 0.069 0.000 0.686 42 A C -1.994 175.626 177.584 0.061 0.000 0.142 42 A CA 0.708 52.781 52.037 0.061 0.000 0.040 42 A CB 0.025 19.050 19.000 0.042 0.000 3.973 42 A HN 0.119 8.314 8.150 0.076 0.000 0.548 43 S N 0.444 116.176 115.700 0.054 0.000 2.680 43 S HA 0.096 4.585 4.470 0.033 0.000 0.284 43 S C -2.345 172.269 174.600 0.022 0.000 1.055 43 S CA -0.566 57.658 58.200 0.041 0.000 0.849 43 S CB 2.477 65.713 63.200 0.061 0.000 1.068 43 S HN -0.085 8.256 8.310 0.052 0.000 0.453 44 D N -0.495 119.909 120.400 0.007 0.000 2.664 44 D HA 0.458 5.089 4.640 -0.014 0.000 0.292 44 D C -2.357 173.934 176.300 -0.015 0.000 1.214 44 D CA -1.182 52.814 54.000 -0.006 0.000 0.932 44 D CB 2.386 43.185 40.800 -0.001 0.000 1.420 44 D HN 0.581 8.849 8.370 0.009 0.108 0.471 45 L N -1.744 119.466 121.223 -0.021 0.000 2.323 45 L HA 0.232 4.653 4.340 -0.012 -0.088 0.265 45 L C -2.085 174.775 176.870 -0.018 0.000 1.012 45 L CA -0.805 54.023 54.840 -0.021 0.000 0.820 45 L CB 2.973 45.011 42.059 -0.037 0.000 1.334 45 L HN -0.043 8.174 8.230 -0.022 0.000 0.427 46 V N 2.564 122.469 119.914 -0.016 0.000 2.638 46 V HA 0.413 4.513 4.120 -0.033 0.000 0.306 46 V C -1.800 174.240 176.094 -0.091 0.000 1.052 46 V CA -1.302 60.980 62.300 -0.032 0.000 0.885 46 V CB 3.509 35.331 31.823 -0.002 0.000 0.999 46 V HN 0.980 9.168 8.190 -0.003 0.000 0.424 47 S N 5.575 121.208 115.700 -0.111 0.000 2.438 47 S HA 0.150 4.461 4.470 -0.266 0.000 0.316 47 S C -0.294 174.190 174.600 -0.193 0.000 1.084 47 S CA -0.836 57.257 58.200 -0.179 0.000 1.107 47 S CB 0.891 64.020 63.200 -0.119 0.000 0.981 47 S HN 0.140 8.404 8.310 -0.077 0.000 0.466 48 R N 3.936 124.240 120.500 -0.325 0.000 2.582 48 R HA -0.007 4.250 4.340 -0.139 0.000 0.271 48 R C 0.787 176.997 176.300 -0.151 0.000 1.078 48 R CA 0.022 55.983 56.100 -0.231 0.000 1.127 48 R CB 0.842 30.955 30.300 -0.312 0.000 1.038 48 R HN -0.232 7.715 8.270 -0.538 0.000 0.500 49 K N 2.770 123.120 120.400 -0.082 0.000 2.286 49 K HA -0.307 3.982 4.320 -0.053 0.000 0.203 49 K C 0.417 176.987 176.600 -0.050 0.000 1.045 49 K CA 2.414 58.669 56.287 -0.053 0.000 0.935 49 K CB -0.011 32.472 32.500 -0.029 0.000 0.737 49 K HN 0.320 8.532 8.250 -0.063 0.000 0.460 50 N N -2.372 116.294 118.700 -0.057 0.000 2.454 50 N HA -0.033 4.694 4.740 -0.022 0.000 0.177 50 N C -0.889 174.589 175.510 -0.054 0.000 1.049 50 N CA 1.032 54.062 53.050 -0.033 0.000 0.887 50 N CB 1.284 39.773 38.487 0.003 0.000 1.095 50 N HN -0.245 8.048 8.380 -0.071 0.045 0.446 51 V N -4.263 115.565 119.914 -0.144 0.000 3.427 51 V HA 0.177 4.242 4.120 -0.092 0.000 0.311 51 V C -1.951 173.913 176.094 -0.384 0.000 1.473 51 V CA -1.801 60.388 62.300 -0.184 0.000 0.978 51 V CB 2.297 34.084 31.823 -0.059 0.000 1.101 51 V HN -0.750 7.237 8.190 -0.202 0.082 0.481 52 E N -1.464 118.461 120.200 -0.458 0.000 2.304 52 E HA 0.143 4.168 4.350 -0.543 0.000 0.277 52 E C -2.456 173.961 176.600 -0.305 0.000 0.898 52 E CA -1.028 55.111 56.400 -0.434 0.000 0.764 52 E CB 2.904 32.509 29.700 -0.159 0.000 1.216 52 E HN -0.246 7.947 8.360 -0.278 0.000 0.419 53 Y N 0.315 120.602 120.300 -0.021 0.000 2.570 53 Y HA 0.298 4.823 4.550 -0.042 0.000 0.345 53 Y C -1.937 173.934 175.900 -0.048 0.000 1.014 53 Y CA -2.730 55.349 58.100 -0.035 0.000 1.063 53 Y CB 2.821 41.264 38.460 -0.028 0.000 1.272 53 Y HN 0.746 8.813 8.280 -0.354 0.000 0.477 54 L N -0.279 121.002 121.223 0.096 0.000 2.343 54 L HA 0.097 4.437 4.340 0.000 0.000 0.275 54 L C -1.792 175.093 176.870 0.025 0.000 1.056 54 L CA -0.396 54.450 54.840 0.010 0.000 0.804 54 L CB 2.821 44.838 42.059 -0.071 0.000 1.203 54 L HN 0.325 8.612 8.230 0.095 0.000 0.440 55 V N 0.765 120.688 119.914 0.015 0.000 2.447 55 V HA 0.525 4.772 4.120 0.020 -0.115 0.292 55 V C -1.572 174.530 176.094 0.014 0.000 1.021 55 V CA -2.401 59.910 62.300 0.019 0.000 0.850 55 V CB 0.857 32.696 31.823 0.027 0.000 1.005 55 V HN 0.887 8.972 8.190 0.002 0.107 0.426 56 V N 1.269 121.193 119.914 0.016 0.000 2.547 56 V HA 0.574 4.709 4.120 0.026 0.000 0.299 56 V C -1.668 174.440 176.094 0.023 0.000 1.040 56 V CA -2.874 59.441 62.300 0.025 0.000 0.913 56 V CB 2.316 34.161 31.823 0.036 0.000 0.992 56 V HN 0.018 8.216 8.190 0.014 0.000 0.449 57 E N 5.382 125.597 120.200 0.025 0.000 2.152 57 E HA -0.021 4.339 4.350 0.018 0.000 0.285 57 E C -0.963 175.651 176.600 0.022 0.000 1.043 57 E CA -0.771 55.642 56.400 0.021 0.000 0.839 57 E CB 0.778 30.490 29.700 0.021 0.000 1.069 57 E HN 0.456 8.833 8.360 0.029 0.000 0.399 58 A N 7.652 130.483 122.820 0.018 0.000 2.798 58 A HA 0.221 4.552 4.320 0.020 0.000 0.316 58 A C -0.873 176.719 177.584 0.014 0.000 1.506 58 A CA -0.966 51.081 52.037 0.016 0.000 1.162 58 A CB -0.950 18.058 19.000 0.013 0.000 1.138 58 A HN 0.544 8.615 8.150 0.015 0.088 0.532 59 A N 3.925 126.754 122.820 0.015 0.000 1.346 59 A HA -0.390 3.938 4.320 0.013 0.000 0.342 59 A C 0.034 177.625 177.584 0.011 0.000 1.689 59 A CA 2.235 54.280 52.037 0.012 0.000 1.090 59 A CB -1.647 17.359 19.000 0.010 0.000 1.472 59 A HN 0.180 8.341 8.150 0.018 0.000 0.721 60 G N -2.123 106.683 108.800 0.009 0.000 3.651 60 G HA2 0.120 4.085 3.960 0.009 0.000 0.267 60 G HA3 0.120 4.084 3.960 0.007 0.000 0.267 60 G C -1.408 173.497 174.900 0.008 0.000 1.009 60 G CA -0.054 45.051 45.100 0.008 0.000 0.866 60 G HN 0.228 8.493 8.290 0.009 0.030 0.488 61 E N 1.007 121.212 120.200 0.009 0.000 2.218 61 E HA 0.398 4.753 4.350 0.007 0.000 0.263 61 E C -0.737 175.869 176.600 0.009 0.000 0.879 61 E CA -1.894 54.511 56.400 0.008 0.000 0.762 61 E CB 1.977 31.681 29.700 0.006 0.000 1.166 61 E HN -0.174 8.068 8.360 0.010 0.124 0.415 62 T N 4.887 119.446 114.554 0.009 0.000 2.916 62 T HA -0.214 4.144 4.350 0.012 0.000 0.303 62 T C -0.186 174.519 174.700 0.009 0.000 1.025 62 T CA 1.574 63.681 62.100 0.011 0.000 1.142 62 T CB 0.437 69.312 68.868 0.011 0.000 0.947 62 T HN 0.294 8.539 8.240 0.008 0.000 0.544 63 R N 3.770 124.276 120.500 0.010 0.000 2.795 63 R HA 0.286 4.628 4.340 0.004 0.000 0.275 63 R C -1.929 174.376 176.300 0.007 0.000 0.981 63 R CA -1.859 54.246 56.100 0.007 0.000 0.917 63 R CB 4.171 34.475 30.300 0.007 0.000 1.202 63 R HN 0.321 8.599 8.270 0.013 0.000 0.469 64 E N 1.331 121.530 120.200 -0.001 0.000 2.145 64 E HA 0.369 4.839 4.350 0.010 -0.114 0.262 64 E C -1.163 175.424 176.600 -0.022 0.000 0.883 64 E CA -0.881 55.517 56.400 -0.002 0.000 0.748 64 E CB 0.887 30.585 29.700 -0.003 0.000 1.140 64 E HN 0.240 8.597 8.360 -0.006 0.000 0.417 65 L N 3.691 124.901 121.223 -0.021 0.000 2.362 65 L HA 0.342 4.655 4.340 -0.046 0.000 0.275 65 L C -0.794 176.036 176.870 -0.068 0.000 0.998 65 L CA -0.717 54.098 54.840 -0.041 0.000 0.820 65 L CB 1.473 43.515 42.059 -0.028 0.000 1.270 65 L HN -0.162 8.062 8.230 -0.010 0.000 0.415 66 R N -3.741 116.710 120.500 -0.083 0.000 2.851 66 R HA -0.341 3.945 4.340 -0.090 0.000 0.476 66 R C 1.128 177.404 176.300 -0.040 0.000 0.540 66 R CA 1.576 57.622 56.100 -0.090 0.000 1.384 66 R CB -2.193 28.007 30.300 -0.166 0.000 2.051 66 R HN 0.747 8.973 8.270 -0.072 0.000 0.360 67 L N -4.900 116.247 121.223 -0.126 0.000 2.478 67 L HA 0.218 4.282 4.340 -0.460 0.000 0.223 67 L C -0.909 175.686 176.870 -0.459 0.000 1.140 67 L CA 2.203 56.756 54.840 -0.478 0.000 0.842 67 L CB -0.571 41.119 42.059 -0.615 0.000 0.953 67 L HN 0.282 8.369 8.230 -0.112 0.076 0.452 68 D N -5.594 114.682 120.400 -0.207 0.000 2.440 68 D HA 0.039 4.576 4.640 -0.172 0.000 0.216 68 D C -1.046 175.223 176.300 -0.051 0.000 1.150 68 D CA -1.166 52.752 54.000 -0.136 0.000 0.832 68 D CB -1.090 39.650 40.800 -0.100 0.000 0.992 68 D HN -0.336 7.883 8.370 -0.146 0.064 0.502 69 K N -2.756 117.634 120.400 -0.016 0.000 3.898 69 K HA -0.538 4.000 4.320 0.074 -0.173 0.282 69 K C -1.567 175.068 176.600 0.059 0.000 1.014 69 K CA 0.628 56.943 56.287 0.045 0.000 0.848 69 K CB -2.093 30.437 32.500 0.050 0.000 1.469 69 K HN -0.555 7.501 8.250 -0.034 0.173 0.446 70 I N -0.731 119.880 120.570 0.068 0.000 2.533 70 I HA -0.057 4.150 4.170 0.062 0.000 0.284 70 I C 1.552 177.766 176.117 0.163 0.000 1.109 70 I CA 0.169 61.526 61.300 0.095 0.000 1.412 70 I CB 1.385 39.436 38.000 0.084 0.000 1.396 70 I HN -0.197 8.039 8.210 0.043 0.000 0.543 71 T N 9.463 124.085 114.554 0.114 0.000 2.572 71 T HA -0.405 3.998 4.350 0.088 0.000 0.258 71 T C -0.100 174.681 174.700 0.136 0.000 1.154 71 T CA 4.739 66.900 62.100 0.102 0.000 1.157 71 T CB 0.282 69.191 68.868 0.067 0.000 0.856 71 T HN 0.532 8.821 8.240 0.082 0.000 0.443 72 S N -3.120 112.685 115.700 0.175 0.000 2.567 72 S HA 0.863 5.621 4.470 0.131 -0.210 0.270 72 S C -1.953 172.817 174.600 0.284 0.000 1.152 72 S CA -0.404 57.882 58.200 0.144 0.000 0.835 72 S CB 3.532 66.725 63.200 -0.012 0.000 1.115 72 S HN -0.584 7.826 8.310 0.167 0.000 0.459 73 F N -2.428 117.555 119.950 0.055 0.000 2.562 73 F HA 0.839 5.479 4.527 0.024 -0.098 0.319 73 F C -1.539 174.266 175.800 0.008 0.000 1.154 73 F CA -2.311 55.714 58.000 0.042 0.000 0.931 73 F CB 2.295 41.357 39.000 0.103 0.000 1.198 73 F HN 0.685 8.522 8.300 -0.598 0.104 0.444 74 S N 1.992 117.714 115.700 0.037 0.000 2.578 74 S HA 0.875 5.566 4.470 -0.063 -0.259 0.301 74 S C -1.554 173.043 174.600 -0.006 0.000 1.091 74 S CA -2.534 55.653 58.200 -0.022 0.000 1.032 74 S CB 2.778 65.964 63.200 -0.024 0.000 1.064 74 S HN 0.467 8.822 8.310 0.076 0.000 0.508 75 H N 3.703 122.720 119.070 -0.088 0.000 2.782 75 H HA 0.661 5.177 4.556 -0.067 0.000 0.347 75 H C -2.274 173.036 175.328 -0.030 0.000 1.038 75 H CA -2.424 53.580 56.048 -0.074 0.000 1.255 75 H CB 3.564 33.261 29.762 -0.108 0.000 1.623 75 H HN 0.243 8.560 8.280 0.062 0.000 0.525 76 P HA -0.017 4.409 4.420 0.009 0.000 0.258 76 P C -0.625 176.776 177.300 0.167 0.000 1.172 76 P CA 1.433 64.555 63.100 0.036 0.000 0.762 76 P CB 0.036 31.702 31.700 -0.056 0.000 0.764 77 E N 0.053 120.308 120.200 0.092 0.000 3.286 77 E HA -0.383 3.997 4.350 0.050 0.000 0.292 77 E C -0.802 175.847 176.600 0.082 0.000 0.928 77 E CA 1.929 58.376 56.400 0.078 0.000 0.982 77 E CB -0.472 29.273 29.700 0.076 0.000 1.500 77 E HN 0.495 8.888 8.360 0.056 0.000 0.441 78 I N -3.860 116.769 120.570 0.098 0.000 3.674 78 I HA 0.104 4.295 4.170 0.036 0.000 0.248 78 I C 0.723 176.864 176.117 0.040 0.000 1.134 78 I CA 0.246 61.582 61.300 0.060 0.000 1.519 78 I CB 2.049 40.076 38.000 0.044 0.000 1.598 78 I HN 0.018 8.255 8.210 0.117 0.043 0.442 79 G N -1.840 106.984 108.800 0.039 0.000 2.337 79 G HA2 -0.071 3.887 3.960 -0.003 0.000 0.298 79 G HA3 -0.071 3.888 3.960 -0.002 0.000 0.298 79 G C -3.018 171.855 174.900 -0.046 0.000 1.335 79 G CA 0.282 45.382 45.100 -0.001 0.000 0.875 79 G HN -0.763 7.568 8.290 0.068 0.000 0.579 80 T N 1.306 115.804 114.554 -0.093 0.000 2.812 80 T HA 0.508 4.939 4.350 -0.208 -0.207 0.282 80 T C -0.536 173.986 174.700 -0.297 0.000 0.990 80 T CA -0.844 61.149 62.100 -0.178 0.000 0.960 80 T CB 1.715 70.517 68.868 -0.110 0.000 0.948 80 T HN -0.006 8.191 8.240 -0.072 0.000 0.438 81 V N 8.786 128.307 119.914 -0.654 0.000 2.448 81 V HA 0.188 4.080 4.120 -0.379 0.000 0.295 81 V C -1.845 173.855 176.094 -0.656 0.000 1.025 81 V CA -1.119 60.727 62.300 -0.756 0.000 0.859 81 V CB 2.840 34.051 31.823 -1.018 0.000 0.988 81 V HN 0.647 8.204 8.190 -0.880 0.105 0.431 82 V N 7.338 127.128 119.914 -0.207 0.000 2.427 82 V HA 0.351 4.665 4.120 0.056 -0.161 0.286 82 V C 0.188 176.348 176.094 0.110 0.000 1.034 82 V CA -1.595 60.704 62.300 -0.001 0.000 0.893 82 V CB 1.532 33.353 31.823 -0.004 0.000 0.982 82 V HN 0.258 8.344 8.190 -0.173 0.000 0.452 83 V N 5.863 125.903 119.914 0.210 0.000 5.596 83 V HA -0.407 3.982 4.120 0.232 -0.130 0.137 83 V C -1.009 175.183 176.094 0.163 0.000 0.735 83 V CA 1.374 63.792 62.300 0.196 0.000 0.525 83 V CB -1.229 30.678 31.823 0.140 0.000 0.151 83 V HN -0.380 7.854 8.190 0.235 0.096 0.341 84 S N -0.146 115.674 115.700 0.200 0.000 3.282 84 S HA -0.326 4.429 4.470 0.113 -0.218 0.856 84 S C -0.387 174.201 174.600 -0.021 0.000 1.110 84 S CA 1.341 59.593 58.200 0.087 0.000 1.106 84 S CB 0.636 63.870 63.200 0.056 0.000 0.770 84 S HN -0.268 8.262 8.310 0.352 -0.009 0.262 85 E N 4.077 124.194 120.200 -0.139 0.000 2.480 85 E HA -0.109 4.162 4.350 -0.132 0.000 0.258 85 E C -0.720 175.799 176.600 -0.136 0.000 0.984 85 E CA 1.559 57.852 56.400 -0.177 0.000 0.930 85 E CB 0.270 29.774 29.700 -0.327 0.000 0.936 85 E HN 0.270 8.506 8.360 -0.206 0.000 0.466 86 S N 0.000 115.644 115.700 -0.094 0.000 2.498 86 S HA 0.000 4.409 4.470 -0.101 0.000 0.327 86 S CA 0.000 58.149 58.200 -0.085 0.000 1.107 86 S CB 0.000 63.143 63.200 -0.095 0.000 0.593 86 S HN 0.000 8.262 8.310 -0.080 0.000 0.517