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 1pwj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSDRKAVIKN ADMSEDMQQD AVDCATQAME KYNIEKDIAA YIKKEFDKKY DATA SEQUENCE NPTWHCIVGR NFGSYVTHET KHFIYFYLGQ VAILLFKSG 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 4.487 4.480 0.011 0.000 0.227 1 M C 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 S N 2.178 117.889 115.700 0.018 0.000 2.555 2 S HA -0.033 4.450 4.470 0.021 0.000 0.293 2 S C -1.237 173.379 174.600 0.027 0.000 1.248 2 S CA 1.174 59.388 58.200 0.022 0.000 1.096 2 S CB 0.158 63.373 63.200 0.024 0.000 0.881 2 S HN -0.073 8.247 8.310 0.017 0.000 0.498 3 D N 2.754 123.170 120.400 0.027 0.000 2.192 3 D HA 0.036 4.701 4.640 0.040 0.000 0.200 3 D C -1.352 174.964 176.300 0.026 0.000 1.281 3 D CA 0.404 54.422 54.000 0.030 0.000 0.895 3 D CB 0.868 41.682 40.800 0.024 0.000 1.643 3 D HN -0.008 8.377 8.370 0.024 0.000 0.510 4 R N 3.000 123.520 120.500 0.034 0.000 2.719 4 R HA 0.453 4.805 4.340 0.019 0.000 0.233 4 R C -0.769 175.545 176.300 0.023 0.000 1.257 4 R CA -1.113 55.004 56.100 0.029 0.000 1.109 4 R CB 1.528 31.851 30.300 0.038 0.000 1.447 4 R HN -0.081 8.217 8.270 0.046 0.000 0.537 5 K N -1.237 119.173 120.400 0.017 0.000 3.271 5 K HA 0.217 4.623 4.320 -0.003 -0.088 0.192 5 K C -1.912 174.701 176.600 0.021 0.000 1.108 5 K CA -0.934 55.357 56.287 0.007 0.000 0.902 5 K CB 0.038 32.534 32.500 -0.007 0.000 0.889 5 K HN 0.160 8.421 8.250 0.018 0.000 0.520 6 A N -0.479 122.372 122.820 0.051 0.000 2.528 6 A HA 0.030 4.406 4.320 0.093 0.000 0.306 6 A C -2.310 175.344 177.584 0.117 0.000 1.042 6 A CA 0.013 52.094 52.037 0.074 0.000 0.950 6 A CB 1.863 20.882 19.000 0.031 0.000 1.374 6 A HN -0.380 7.806 8.150 0.060 0.000 0.387 7 V N 3.116 123.142 119.914 0.187 0.000 2.707 7 V HA 0.088 4.301 4.120 0.154 0.000 0.271 7 V C -1.256 174.994 176.094 0.259 0.000 1.013 7 V CA 0.178 62.601 62.300 0.206 0.000 0.908 7 V CB 2.846 34.811 31.823 0.236 0.000 1.051 7 V HN 0.248 8.575 8.190 0.228 0.000 0.476 8 I N 6.854 127.557 120.570 0.222 0.000 2.421 8 I HA -0.013 4.369 4.170 0.354 0.000 0.291 8 I C -0.373 175.863 176.117 0.200 0.000 1.089 8 I CA 0.494 61.949 61.300 0.258 0.000 1.354 8 I CB -0.031 38.103 38.000 0.223 0.000 1.413 8 I HN 0.194 8.507 8.210 0.172 0.000 0.513 9 K N 7.923 128.446 120.400 0.204 0.000 2.186 9 K HA -0.109 4.266 4.320 0.092 0.000 0.202 9 K C -0.147 176.537 176.600 0.139 0.000 1.052 9 K CA 0.879 57.239 56.287 0.122 0.000 0.965 9 K CB 0.863 33.392 32.500 0.048 0.000 0.746 9 K HN 0.386 8.790 8.250 0.257 0.000 0.457 10 N N -1.265 117.578 118.700 0.238 0.000 2.839 10 N HA -0.005 4.856 4.740 0.201 0.000 0.258 10 N C -3.017 172.726 175.510 0.388 0.000 1.150 10 N CA 1.003 54.223 53.050 0.284 0.000 0.957 10 N CB 2.646 41.311 38.487 0.295 0.000 1.560 10 N HN -0.750 7.810 8.380 0.299 0.000 0.588 11 A N 4.753 127.718 122.820 0.242 0.000 2.273 11 A HA 0.197 4.657 4.320 0.233 0.000 0.315 11 A C -1.659 175.934 177.584 0.015 0.000 1.256 11 A CA -0.971 51.168 52.037 0.169 0.000 0.851 11 A CB 1.823 20.907 19.000 0.140 0.000 1.172 11 A HN 0.304 8.562 8.150 0.181 0.000 0.508 12 D N 4.691 124.971 120.400 -0.200 0.000 2.389 12 D HA 0.025 4.527 4.640 -0.231 0.000 0.206 12 D C 0.282 176.407 176.300 -0.292 0.000 1.055 12 D CA 0.488 54.243 54.000 -0.408 0.000 0.856 12 D CB 1.166 41.307 40.800 -1.099 0.000 0.957 12 D HN 0.227 8.460 8.370 -0.228 0.000 0.509 13 M N -0.687 118.799 119.600 -0.191 0.000 2.114 13 M HA 0.007 4.430 4.480 -0.095 0.000 0.293 13 M C 1.106 177.373 176.300 -0.055 0.000 1.201 13 M CA -0.732 54.513 55.300 -0.092 0.000 1.107 13 M CB 1.123 33.705 32.600 -0.029 0.000 1.405 13 M HN -0.772 7.383 8.290 -0.158 0.041 0.486 14 S N 2.710 118.383 115.700 -0.045 0.000 3.048 14 S HA -0.103 4.349 4.470 -0.031 0.000 0.254 14 S C -0.022 174.566 174.600 -0.021 0.000 1.084 14 S CA 0.501 58.679 58.200 -0.035 0.000 1.195 14 S CB -2.276 60.898 63.200 -0.043 0.000 0.870 14 S HN 0.562 8.843 8.310 -0.048 0.000 0.483 15 E N -0.849 119.345 120.200 -0.010 0.000 5.150 15 E HA -0.516 3.845 4.350 0.019 0.000 0.167 15 E C 0.260 176.864 176.600 0.008 0.000 1.196 15 E CA 3.655 60.059 56.400 0.007 0.000 2.189 15 E CB -1.808 27.897 29.700 0.009 0.000 1.820 15 E HN 0.298 8.524 8.360 -0.013 0.127 0.420 16 D N -0.100 120.300 120.400 0.000 0.000 2.149 16 D HA -0.287 4.376 4.640 0.039 0.000 0.194 16 D C 1.979 178.301 176.300 0.037 0.000 1.001 16 D CA 3.457 57.470 54.000 0.021 0.000 0.849 16 D CB -0.225 40.578 40.800 0.005 0.000 0.939 16 D HN 0.313 8.554 8.370 -0.011 0.123 0.449 17 M N -2.517 117.070 119.600 -0.021 0.000 2.319 17 M HA -0.268 4.214 4.480 0.002 0.000 0.265 17 M C 1.877 178.176 176.300 -0.001 0.000 1.068 17 M CA 2.561 57.828 55.300 -0.054 0.000 1.118 17 M CB -1.003 31.486 32.600 -0.184 0.000 1.395 17 M HN 0.061 8.312 8.290 -0.044 0.013 0.435 18 Q N -0.163 119.641 119.800 0.008 0.000 2.084 18 Q HA -0.360 3.952 4.340 -0.046 0.000 0.202 18 Q C 2.815 178.774 176.000 -0.068 0.000 0.978 18 Q CA 3.467 59.258 55.803 -0.020 0.000 0.844 18 Q CB -0.354 28.403 28.738 0.032 0.000 0.898 18 Q HN 0.296 8.415 8.270 0.015 0.160 0.426 19 Q N -1.708 118.085 119.800 -0.012 0.000 2.096 19 Q HA -0.253 4.070 4.340 -0.029 0.000 0.197 19 Q C 2.404 178.411 176.000 0.012 0.000 0.964 19 Q CA 3.211 59.010 55.803 -0.006 0.000 0.838 19 Q CB 0.180 28.929 28.738 0.018 0.000 0.906 19 Q HN -0.458 7.819 8.270 0.011 0.000 0.444 20 D N 0.245 120.699 120.400 0.091 0.000 2.085 20 D HA -0.234 4.464 4.640 0.096 0.000 0.199 20 D C 1.913 178.325 176.300 0.187 0.000 0.981 20 D CA 3.435 57.546 54.000 0.185 0.000 0.834 20 D CB -0.205 40.864 40.800 0.448 0.000 0.992 20 D HN 0.262 8.579 8.370 0.101 0.112 0.457 21 A N -0.050 122.923 122.820 0.254 0.000 1.883 21 A HA -0.251 4.309 4.320 0.401 0.000 0.217 21 A C 2.254 179.643 177.584 -0.324 0.000 1.186 21 A CA 3.283 55.361 52.037 0.068 0.000 0.624 21 A CB -0.672 18.255 19.000 -0.121 0.000 0.822 21 A HN 0.413 8.582 8.150 0.244 0.128 0.444 22 V N -2.368 117.257 119.914 -0.483 0.000 2.332 22 V HA -0.503 3.301 4.120 -0.527 0.000 0.248 22 V C 2.053 178.048 176.094 -0.165 0.000 1.055 22 V CA 4.519 66.588 62.300 -0.385 0.000 1.038 22 V CB -0.548 31.117 31.823 -0.263 0.000 0.651 22 V HN -0.497 7.439 8.190 -0.423 0.000 0.450 23 D N -0.319 120.021 120.400 -0.100 0.000 2.183 23 D HA -0.107 4.493 4.640 -0.067 0.000 0.203 23 D C 2.627 178.893 176.300 -0.057 0.000 0.969 23 D CA 3.083 57.045 54.000 -0.062 0.000 0.842 23 D CB -0.702 40.076 40.800 -0.037 0.000 0.957 23 D HN -0.407 7.908 8.370 -0.091 0.000 0.484 24 C N -0.162 119.121 119.300 -0.029 0.000 2.450 24 C HA -0.168 4.289 4.460 -0.005 0.000 0.279 24 C C 1.943 176.920 174.990 -0.022 0.000 1.335 24 C CA 4.094 63.117 59.018 0.007 0.000 1.749 24 C CB -0.509 27.267 27.740 0.059 0.000 1.963 24 C HN 0.590 8.590 8.230 -0.023 0.216 0.501 25 A N -0.675 122.144 122.820 -0.002 0.000 2.072 25 A HA -0.095 4.263 4.320 0.063 0.000 0.216 25 A C 1.385 178.956 177.584 -0.022 0.000 1.156 25 A CA 2.936 54.992 52.037 0.033 0.000 0.701 25 A CB -0.583 18.483 19.000 0.111 0.000 0.816 25 A HN 0.612 8.530 8.150 -0.036 0.211 0.458 26 T N 2.091 116.610 114.554 -0.058 0.000 2.894 26 T HA -0.314 4.007 4.350 -0.049 0.000 0.258 26 T C 1.783 176.422 174.700 -0.102 0.000 1.043 26 T CA 4.450 66.510 62.100 -0.066 0.000 1.141 26 T CB -0.052 68.778 68.868 -0.062 0.000 0.873 26 T HN -0.176 7.881 8.240 -0.067 0.142 0.449 27 Q N 1.293 121.010 119.800 -0.138 0.000 2.230 27 Q HA -0.204 4.029 4.340 -0.177 0.000 0.202 27 Q C 1.953 177.775 176.000 -0.297 0.000 0.963 27 Q CA 2.755 58.434 55.803 -0.206 0.000 0.866 27 Q CB 0.056 28.667 28.738 -0.211 0.000 0.931 27 Q HN 0.359 8.438 8.270 -0.122 0.118 0.452 28 A N -0.529 122.126 122.820 -0.274 0.000 1.930 28 A HA -0.200 3.918 4.320 -0.337 0.000 0.215 28 A C 1.674 179.207 177.584 -0.085 0.000 1.176 28 A CA 3.024 54.920 52.037 -0.234 0.000 0.632 28 A CB -0.299 18.605 19.000 -0.161 0.000 0.819 28 A HN -0.235 7.763 8.150 -0.208 0.027 0.445 29 M N -2.565 116.997 119.600 -0.064 0.000 2.349 29 M HA -0.023 4.576 4.480 0.010 -0.114 0.266 29 M C 0.999 177.264 176.300 -0.058 0.000 1.076 29 M CA 2.661 57.944 55.300 -0.027 0.000 1.126 29 M CB 0.276 32.869 32.600 -0.012 0.000 1.392 29 M HN -0.385 7.861 8.290 -0.074 0.000 0.440 30 E N -0.113 120.023 120.200 -0.107 0.000 2.140 30 E HA -0.057 4.242 4.350 -0.086 0.000 0.191 30 E C 1.481 177.965 176.600 -0.193 0.000 0.973 30 E CA 1.020 57.348 56.400 -0.121 0.000 0.829 30 E CB -0.450 29.182 29.700 -0.114 0.000 0.781 30 E HN -0.329 7.932 8.360 -0.124 0.025 0.466 31 K N -2.136 118.075 120.400 -0.315 0.000 2.228 31 K HA -0.087 3.950 4.320 -0.472 0.000 0.202 31 K C -0.538 175.575 176.600 -0.812 0.000 1.051 31 K CA 1.542 57.467 56.287 -0.602 0.000 0.960 31 K CB 1.339 33.365 32.500 -0.789 0.000 0.743 31 K HN -0.480 7.486 8.250 -0.288 0.112 0.458 32 Y N -4.298 115.952 120.300 -0.084 0.000 2.728 32 Y HA 0.069 4.595 4.550 -0.041 0.000 0.330 32 Y C -1.960 173.916 175.900 -0.040 0.000 1.234 32 Y CA -1.807 56.261 58.100 -0.055 0.000 1.070 32 Y CB 3.362 41.789 38.460 -0.054 0.000 1.300 32 Y HN -0.244 7.798 8.280 -0.182 0.128 0.467 33 N N -2.187 116.616 118.700 0.171 0.000 2.330 33 N HA 0.027 4.811 4.740 0.074 0.000 0.249 33 N C -1.164 174.385 175.510 0.065 0.000 1.413 33 N CA 0.229 53.329 53.050 0.085 0.000 0.817 33 N CB 0.551 39.069 38.487 0.052 0.000 1.362 33 N HN 0.177 8.684 8.380 0.212 0.000 0.499 34 I N -1.303 119.305 120.570 0.063 0.000 3.111 34 I HA -0.201 3.982 4.170 0.023 0.000 0.272 34 I C 0.763 176.898 176.117 0.031 0.000 1.268 34 I CA 0.480 61.796 61.300 0.027 0.000 1.467 34 I CB -1.104 36.887 38.000 -0.014 0.000 1.087 34 I HN -0.314 7.950 8.210 0.090 0.000 0.467 35 E N -4.537 115.692 120.200 0.049 0.000 4.625 35 E HA -0.567 3.825 4.350 0.070 0.000 0.165 35 E C 0.445 177.087 176.600 0.070 0.000 1.173 35 E CA 3.071 59.507 56.400 0.059 0.000 2.452 35 E CB -1.845 27.882 29.700 0.045 0.000 1.745 35 E HN 0.370 8.711 8.360 0.060 0.056 0.486 36 K N -1.280 119.151 120.400 0.051 0.000 2.007 36 K HA -0.198 4.172 4.320 0.082 0.000 0.206 36 K C 1.654 178.284 176.600 0.050 0.000 1.047 36 K CA 2.694 59.015 56.287 0.057 0.000 0.937 36 K CB -0.100 32.422 32.500 0.037 0.000 0.718 36 K HN -0.191 7.987 8.250 0.035 0.093 0.438 37 D N -0.514 119.896 120.400 0.017 0.000 2.221 37 D HA -0.189 4.449 4.640 -0.004 0.000 0.204 37 D C 1.981 178.316 176.300 0.059 0.000 0.982 37 D CA 2.788 56.784 54.000 -0.007 0.000 0.857 37 D CB -0.648 40.081 40.800 -0.117 0.000 0.934 37 D HN -0.083 8.289 8.370 0.003 0.000 0.475 38 I N -0.922 119.697 120.570 0.081 0.000 2.113 38 I HA -0.452 3.796 4.170 0.129 0.000 0.238 38 I C 1.914 178.120 176.117 0.148 0.000 1.070 38 I CA 2.494 63.865 61.300 0.119 0.000 1.332 38 I CB -1.041 37.021 38.000 0.104 0.000 1.044 38 I HN -0.301 7.827 8.210 0.065 0.121 0.402 39 A N -1.550 121.346 122.820 0.127 0.000 2.076 39 A HA -0.352 4.052 4.320 0.140 0.000 0.220 39 A C 1.747 179.399 177.584 0.114 0.000 1.160 39 A CA 2.741 54.851 52.037 0.122 0.000 0.653 39 A CB -0.983 18.078 19.000 0.102 0.000 0.801 39 A HN -0.565 7.653 8.150 0.113 0.000 0.455 40 A N -0.925 121.959 122.820 0.107 0.000 1.898 40 A HA -0.144 4.217 4.320 0.069 0.000 0.214 40 A C 1.854 179.487 177.584 0.083 0.000 1.183 40 A CA 2.468 54.553 52.037 0.081 0.000 0.622 40 A CB -0.548 18.484 19.000 0.054 0.000 0.824 40 A HN -0.414 7.642 8.150 0.105 0.157 0.444 41 Y N 0.351 120.650 120.300 -0.003 0.000 2.352 41 Y HA -0.296 4.228 4.550 -0.043 0.000 0.292 41 Y C 1.677 177.531 175.900 -0.077 0.000 1.136 41 Y CA 3.038 61.122 58.100 -0.027 0.000 1.227 41 Y CB 0.102 38.572 38.460 0.017 0.000 0.991 41 Y HN -0.309 8.032 8.280 0.240 0.083 0.545 42 I N -1.411 119.280 120.570 0.202 0.000 2.339 42 I HA -0.516 3.668 4.170 0.023 0.000 0.245 42 I C 1.230 177.388 176.117 0.067 0.000 1.096 42 I CA 3.796 65.173 61.300 0.128 0.000 1.408 42 I CB -0.184 37.978 38.000 0.270 0.000 1.092 42 I HN -0.206 8.107 8.210 0.223 0.030 0.423 43 K N -0.491 119.971 120.400 0.104 0.000 2.148 43 K HA -0.276 4.150 4.320 0.176 0.000 0.204 43 K C 2.007 178.604 176.600 -0.004 0.000 1.050 43 K CA 2.678 59.025 56.287 0.100 0.000 0.942 43 K CB -0.792 31.771 32.500 0.105 0.000 0.724 43 K HN -0.165 8.151 8.250 0.110 0.000 0.446 44 K N -0.437 119.914 120.400 -0.082 0.000 2.057 44 K HA -0.320 3.947 4.320 -0.089 0.000 0.206 44 K C 1.831 178.267 176.600 -0.274 0.000 1.050 44 K CA 3.392 59.586 56.287 -0.155 0.000 0.935 44 K CB -0.010 32.379 32.500 -0.185 0.000 0.715 44 K HN 0.296 8.381 8.250 -0.059 0.130 0.439 45 E N -0.033 119.901 120.200 -0.443 0.000 2.077 45 E HA -0.263 3.775 4.350 -0.519 0.000 0.193 45 E C 2.095 178.366 176.600 -0.547 0.000 0.989 45 E CA 2.536 58.581 56.400 -0.592 0.000 0.800 45 E CB -0.355 28.872 29.700 -0.788 0.000 0.746 45 E HN -0.578 7.518 8.360 -0.440 0.000 0.452 46 F N -5.422 114.352 119.950 -0.293 0.000 2.615 46 F HA -0.020 4.327 4.527 -0.300 0.000 0.297 46 F C 2.001 177.573 175.800 -0.380 0.000 1.124 46 F CA 1.871 59.624 58.000 -0.413 0.000 1.451 46 F CB 0.002 38.554 39.000 -0.747 0.000 1.103 46 F HN -0.538 7.482 8.300 -0.465 0.000 0.569 47 D N 0.822 121.171 120.400 -0.084 0.000 2.201 47 D HA -0.107 4.619 4.640 0.143 0.000 0.209 47 D C 1.108 177.407 176.300 -0.003 0.000 0.961 47 D CA 2.405 56.423 54.000 0.031 0.000 0.861 47 D CB 0.333 41.167 40.800 0.057 0.000 0.997 47 D HN -0.282 7.854 8.370 -0.120 0.162 0.486 48 K N -1.760 118.582 120.400 -0.096 0.000 2.520 48 K HA 0.001 4.286 4.320 -0.058 0.000 0.205 48 K C -0.192 176.308 176.600 -0.166 0.000 1.035 48 K CA -0.389 55.833 56.287 -0.108 0.000 1.188 48 K CB -0.575 31.846 32.500 -0.130 0.000 0.894 48 K HN 0.029 8.085 8.250 -0.143 0.108 0.497 49 K N -3.238 117.032 120.400 -0.218 0.000 2.665 49 K HA 0.117 4.263 4.320 -0.290 0.000 0.197 49 K C 0.106 176.480 176.600 -0.375 0.000 1.463 49 K CA 0.836 56.889 56.287 -0.390 0.000 1.107 49 K CB 1.334 33.437 32.500 -0.663 0.000 1.584 49 K HN -0.408 7.641 8.250 -0.159 0.106 0.558 50 Y N -2.457 117.878 120.300 0.058 0.000 2.584 50 Y HA 0.148 4.776 4.550 0.129 0.000 0.254 50 Y C -1.628 174.423 175.900 0.252 0.000 1.177 50 Y CA -1.201 56.998 58.100 0.164 0.000 1.216 50 Y CB 0.023 38.622 38.460 0.232 0.000 1.172 50 Y HN -0.683 7.545 8.280 -0.085 0.000 0.529 51 N N 0.443 119.308 118.700 0.275 0.000 4.223 51 N HA -0.339 4.591 4.740 0.165 -0.091 0.326 51 N C -2.890 172.850 175.510 0.383 0.000 2.055 51 N CA 0.514 53.711 53.050 0.245 0.000 3.058 51 N CB 0.027 38.622 38.487 0.179 0.000 0.298 51 N HN -0.808 7.597 8.380 0.149 0.064 0.838 52 P HA -0.056 4.663 4.420 0.497 0.000 0.272 52 P C -1.243 176.158 177.300 0.169 0.000 1.243 52 P CA 0.775 64.062 63.100 0.312 0.000 0.803 52 P CB 0.502 32.309 31.700 0.179 0.000 0.974 53 T N -0.344 114.224 114.554 0.023 0.000 2.864 53 T HA 0.337 4.855 4.350 0.280 0.000 0.299 53 T C -1.042 173.687 174.700 0.049 0.000 1.011 53 T CA -0.487 61.692 62.100 0.132 0.000 0.975 53 T CB 1.222 70.148 68.868 0.097 0.000 0.962 53 T HN 0.191 8.357 8.240 -0.122 0.000 0.448 54 W N 5.883 127.223 121.300 0.067 0.000 2.639 54 W HA 0.476 5.226 4.660 -0.004 -0.093 0.465 54 W C -0.554 175.977 176.519 0.019 0.000 1.742 54 W CA -1.073 56.281 57.345 0.014 0.000 1.798 54 W CB 2.232 31.695 29.460 0.005 0.000 1.950 54 W HN 0.140 8.731 8.180 0.686 0.000 0.713 55 H N -1.909 117.112 119.070 -0.082 0.000 3.726 55 H HA 0.112 4.611 4.556 -0.095 0.000 0.461 55 H C -1.863 173.062 175.328 -0.673 0.000 1.716 55 H CA 0.560 56.406 56.048 -0.336 0.000 1.671 55 H CB 0.869 30.450 29.762 -0.302 0.000 2.489 55 H HN 0.369 8.682 8.280 0.055 0.000 0.539 56 C N 6.057 125.093 119.300 -0.439 0.000 2.463 56 C HA 0.503 5.009 4.460 -0.313 -0.234 0.380 56 C C -1.289 173.488 174.990 -0.355 0.000 1.264 56 C CA -1.644 57.194 59.018 -0.300 0.000 2.161 56 C CB 1.588 29.336 27.740 0.013 0.000 2.515 56 C HN 0.379 8.500 8.230 -0.183 0.000 0.565 57 I N 6.179 126.613 120.570 -0.226 0.000 2.693 57 I HA 0.245 4.249 4.170 -0.277 0.000 0.303 57 I C -1.562 174.518 176.117 -0.061 0.000 1.025 57 I CA -2.554 58.593 61.300 -0.256 0.000 1.086 57 I CB 2.905 40.627 38.000 -0.462 0.000 1.268 57 I HN 0.313 8.331 8.210 -0.125 0.118 0.440 58 V N 3.422 123.398 119.914 0.103 0.000 2.443 58 V HA 0.364 4.709 4.120 0.129 -0.148 0.272 58 V C -0.891 175.416 176.094 0.355 0.000 1.002 58 V CA -0.892 61.525 62.300 0.195 0.000 0.840 58 V CB 1.092 33.017 31.823 0.170 0.000 1.042 58 V HN 0.390 8.697 8.190 0.195 0.000 0.446 59 G N 6.368 115.380 108.800 0.353 0.000 3.768 59 G HA2 0.129 4.221 3.960 0.219 0.000 0.109 59 G HA3 0.129 4.430 3.960 0.568 0.000 0.109 59 G C -1.993 173.088 174.900 0.302 0.000 1.126 59 G CA 1.282 46.606 45.100 0.374 0.000 1.143 59 G HN 0.735 9.068 8.290 0.235 0.098 0.407 60 R N -1.707 119.024 120.500 0.385 0.000 5.072 60 R HA 0.143 4.641 4.340 0.263 0.000 0.116 60 R C -1.165 175.242 176.300 0.179 0.000 1.152 60 R CA 0.632 56.892 56.100 0.266 0.000 0.887 60 R CB 2.455 32.889 30.300 0.224 0.000 1.367 60 R HN 0.138 8.782 8.270 0.623 0.000 0.403 61 N N -1.999 116.816 118.700 0.192 0.000 2.194 61 N HA 0.020 4.749 4.740 -0.018 0.000 0.233 61 N C -0.640 174.906 175.510 0.059 0.000 1.392 61 N CA -0.083 52.995 53.050 0.048 0.000 0.790 61 N CB 0.408 38.897 38.487 0.003 0.000 1.291 61 N HN -0.207 8.378 8.380 0.341 0.000 0.518 62 F N -2.434 117.552 119.950 0.060 0.000 2.771 62 F HA 0.284 4.840 4.527 0.047 0.000 0.299 62 F C 0.689 176.554 175.800 0.109 0.000 1.177 62 F CA -0.293 57.747 58.000 0.067 0.000 1.450 62 F CB -1.088 37.950 39.000 0.064 0.000 1.114 62 F HN -0.161 8.426 8.300 0.478 0.000 0.587 63 G N -0.002 108.612 108.800 -0.309 0.000 2.480 63 G HA2 -0.286 3.642 3.960 -0.052 0.000 0.216 63 G HA3 -0.286 3.682 3.960 0.014 0.000 0.216 63 G C -0.204 174.746 174.900 0.083 0.000 1.200 63 G CA 0.590 45.654 45.100 -0.060 0.000 0.782 63 G HN -0.337 7.645 8.290 -0.350 0.097 0.554 64 S N -2.812 112.865 115.700 -0.039 0.000 3.477 64 S HA -0.383 4.034 4.470 -0.088 0.000 0.371 64 S C -1.311 173.155 174.600 -0.223 0.000 0.965 64 S CA 0.950 59.094 58.200 -0.094 0.000 1.239 64 S CB -0.833 62.344 63.200 -0.037 0.000 0.918 64 S HN 0.041 8.301 8.310 -0.084 0.000 0.498 65 Y N -3.252 116.848 120.300 -0.334 0.000 3.212 65 Y HA 0.031 4.238 4.550 -0.571 0.000 0.236 65 Y C -1.919 173.927 175.900 -0.090 0.000 0.985 65 Y CA -0.506 57.480 58.100 -0.190 0.000 1.205 65 Y CB 0.576 39.129 38.460 0.155 0.000 1.268 65 Y HN -0.218 7.904 8.280 -0.264 0.000 0.679 66 V N -1.015 118.548 119.914 -0.584 0.000 2.284 66 V HA -0.136 3.360 4.120 -1.039 0.000 0.236 66 V C 1.785 177.749 176.094 -0.218 0.000 1.044 66 V CA 1.106 62.958 62.300 -0.746 0.000 1.019 66 V CB 0.238 31.549 31.823 -0.854 0.000 0.657 66 V HN -0.301 7.662 8.190 -0.377 0.000 0.465 67 T N -1.182 113.316 114.554 -0.093 0.000 2.915 67 T HA -0.206 4.317 4.350 -0.030 -0.191 0.269 67 T C 0.648 175.322 174.700 -0.043 0.000 1.071 67 T CA 2.817 64.888 62.100 -0.047 0.000 1.132 67 T CB -0.316 68.513 68.868 -0.065 0.000 0.878 67 T HN 0.101 8.278 8.240 -0.104 0.000 0.479 68 H N -1.300 117.706 119.070 -0.106 0.000 2.466 68 H HA -0.172 4.386 4.556 0.003 0.000 0.297 68 H C 0.659 175.961 175.328 -0.043 0.000 1.113 68 H CA 2.349 58.385 56.048 -0.021 0.000 1.273 68 H CB -0.336 29.504 29.762 0.130 0.000 1.371 68 H HN 0.271 8.732 8.280 0.353 0.031 0.528 69 E N -3.956 116.215 120.200 -0.049 0.000 2.121 69 E HA 0.032 4.393 4.350 0.018 0.000 0.194 69 E C 0.652 177.215 176.600 -0.062 0.000 0.940 69 E CA 0.977 57.337 56.400 -0.067 0.000 0.884 69 E CB 1.634 31.218 29.700 -0.193 0.000 0.874 69 E HN -0.565 7.678 8.360 -0.115 0.047 0.471 70 T N -0.310 114.188 114.554 -0.094 0.000 2.385 70 T HA 0.175 4.459 4.350 -0.110 0.000 0.173 70 T C -1.743 172.857 174.700 -0.166 0.000 0.742 70 T CA -0.056 61.963 62.100 -0.134 0.000 1.258 70 T CB 0.712 69.487 68.868 -0.156 0.000 2.426 70 T HN -0.624 7.555 8.240 -0.102 0.000 0.405 71 K N -0.342 119.858 120.400 -0.333 0.000 2.972 71 K HA 0.320 4.620 4.320 -0.033 0.000 0.187 71 K C -0.950 175.377 176.600 -0.455 0.000 1.122 71 K CA 0.102 56.219 56.287 -0.283 0.000 1.080 71 K CB 0.694 33.024 32.500 -0.282 0.000 0.720 71 K HN 0.284 8.205 8.250 -0.548 0.000 0.429 72 H N 1.831 120.818 119.070 -0.137 0.000 2.432 72 H HA 0.363 4.754 4.556 -0.275 0.000 0.226 72 H C -1.752 173.516 175.328 -0.100 0.000 1.634 72 H CA -1.617 54.299 56.048 -0.220 0.000 1.253 72 H CB -1.404 28.165 29.762 -0.322 0.000 1.584 72 H HN -0.146 8.012 8.280 -0.202 0.000 0.545 73 F N -2.022 117.914 119.950 -0.022 0.000 2.631 73 F HA 0.931 5.681 4.527 0.095 -0.165 0.350 73 F C -2.373 173.368 175.800 -0.100 0.000 1.080 73 F CA -3.402 54.563 58.000 -0.057 0.000 1.026 73 F CB 3.497 42.324 39.000 -0.287 0.000 1.347 73 F HN -0.725 7.185 8.300 -0.572 0.047 0.501 74 I N -1.509 119.213 120.570 0.253 0.000 2.675 74 I HA 0.205 4.487 4.170 0.186 0.000 0.284 74 I C -2.890 173.302 176.117 0.125 0.000 1.285 74 I CA 0.020 61.441 61.300 0.201 0.000 1.079 74 I CB 2.890 41.018 38.000 0.213 0.000 1.318 74 I HN 0.188 8.535 8.210 0.228 0.000 0.439 75 Y N 7.837 128.343 120.300 0.343 0.000 2.310 75 Y HA 0.286 4.764 4.550 -0.121 0.000 0.326 75 Y C -0.536 175.482 175.900 0.196 0.000 1.151 75 Y CA -1.254 56.903 58.100 0.094 0.000 1.195 75 Y CB 1.388 39.893 38.460 0.075 0.000 1.210 75 Y HN -0.100 8.432 8.280 0.420 0.000 0.483 76 F N -0.767 119.380 119.950 0.329 0.000 2.670 76 F HA 0.362 5.142 4.527 0.244 -0.107 0.332 76 F C -2.726 173.227 175.800 0.256 0.000 1.179 76 F CA -1.280 56.868 58.000 0.246 0.000 1.076 76 F CB 1.318 40.425 39.000 0.178 0.000 1.322 76 F HN 0.420 8.596 8.300 -0.206 0.000 0.515 77 Y N 4.152 124.612 120.300 0.265 0.000 2.308 77 Y HA 0.128 4.761 4.550 0.138 0.000 0.329 77 Y C -2.292 173.730 175.900 0.204 0.000 1.111 77 Y CA -0.212 57.994 58.100 0.177 0.000 1.179 77 Y CB 2.317 40.840 38.460 0.105 0.000 1.201 77 Y HN 0.740 9.209 8.280 0.473 0.095 0.483 78 L N 3.283 124.274 121.223 -0.387 0.000 2.313 78 L HA 0.329 4.633 4.340 -0.058 0.000 0.268 78 L C 0.147 176.747 176.870 -0.450 0.000 1.010 78 L CA -2.118 52.573 54.840 -0.248 0.000 0.814 78 L CB 1.913 43.916 42.059 -0.093 0.000 1.304 78 L HN 0.666 8.362 8.230 -0.698 0.115 0.441 79 G N -1.212 107.487 108.800 -0.169 0.000 2.239 79 G HA2 -0.307 3.634 3.960 -0.032 0.000 0.278 79 G HA3 -0.307 3.721 3.960 -0.038 -0.091 0.278 79 G C -0.398 174.428 174.900 -0.123 0.000 1.071 79 G CA 1.482 46.525 45.100 -0.095 0.000 1.198 79 G HN 0.371 8.609 8.290 -0.086 0.000 0.410 80 Q N -0.430 119.302 119.800 -0.112 0.000 2.506 80 Q HA -0.415 3.997 4.340 0.120 0.000 0.268 80 Q C -1.456 174.482 176.000 -0.103 0.000 1.002 80 Q CA 1.097 56.889 55.803 -0.017 0.000 1.052 80 Q CB -2.078 26.671 28.738 0.017 0.000 1.383 80 Q HN -0.083 8.154 8.270 -0.055 0.000 0.537 81 V N -5.804 113.857 119.914 -0.421 0.000 3.204 81 V HA 0.249 4.326 4.120 -0.071 0.000 0.298 81 V C -2.106 173.644 176.094 -0.572 0.000 1.328 81 V CA -1.559 60.565 62.300 -0.294 0.000 1.035 81 V CB 3.913 35.656 31.823 -0.135 0.000 1.095 81 V HN -0.095 7.464 8.190 -0.836 0.130 0.442 82 A N 2.250 125.037 122.820 -0.055 0.000 2.414 82 A HA 0.533 4.916 4.320 0.105 0.000 0.306 82 A C -2.515 175.105 177.584 0.061 0.000 1.054 82 A CA -1.375 50.744 52.037 0.136 0.000 0.724 82 A CB 3.585 22.825 19.000 0.399 0.000 1.267 82 A HN 0.246 8.346 8.150 0.054 0.082 0.418 83 I N 0.671 121.202 120.570 -0.066 0.000 2.656 83 I HA 0.745 5.071 4.170 -0.102 -0.217 0.292 83 I C -1.867 173.897 176.117 -0.588 0.000 1.144 83 I CA -1.307 59.835 61.300 -0.263 0.000 1.038 83 I CB 4.255 42.175 38.000 -0.134 0.000 1.244 83 I HN 0.008 8.184 8.210 -0.056 0.000 0.420 84 L N 1.391 122.435 121.223 -0.299 0.000 2.441 84 L HA 0.778 5.050 4.340 -0.386 -0.164 0.270 84 L C -1.759 175.163 176.870 0.086 0.000 0.973 84 L CA -1.576 53.168 54.840 -0.159 0.000 0.842 84 L CB 2.247 44.347 42.059 0.068 0.000 1.239 84 L HN 0.040 8.170 8.230 -0.167 0.000 0.406 85 L N 4.630 125.904 121.223 0.085 0.000 2.295 85 L HA 0.488 4.813 4.340 -0.024 0.000 0.285 85 L C -2.296 174.797 176.870 0.371 0.000 1.035 85 L CA -0.953 53.983 54.840 0.159 0.000 0.806 85 L CB 2.940 45.093 42.059 0.156 0.000 1.214 85 L HN -0.043 8.167 8.230 -0.033 0.000 0.426 86 F N -0.083 119.968 119.950 0.168 0.000 2.668 86 F HA 0.968 5.794 4.527 0.129 -0.222 0.309 86 F C -2.466 173.386 175.800 0.086 0.000 1.117 86 F CA -2.963 55.108 58.000 0.118 0.000 0.951 86 F CB 3.601 42.612 39.000 0.019 0.000 1.323 86 F HN -0.164 7.879 8.300 -0.427 0.000 0.451 87 K N -2.949 117.417 120.400 -0.058 0.000 2.533 87 K HA 0.600 4.894 4.320 -0.190 -0.088 0.272 87 K C -1.620 174.842 176.600 -0.230 0.000 0.985 87 K CA -1.718 54.354 56.287 -0.359 0.000 0.876 87 K CB 3.755 35.459 32.500 -1.327 0.000 1.452 87 K HN 0.281 8.540 8.250 0.016 0.000 0.439 88 S N -0.675 114.907 115.700 -0.197 0.000 2.693 88 S HA 0.285 4.712 4.470 -0.070 0.000 0.276 88 S C 0.308 174.864 174.600 -0.073 0.000 1.192 88 S CA -1.415 56.730 58.200 -0.091 0.000 0.994 88 S CB 2.217 65.399 63.200 -0.030 0.000 1.012 88 S HN -0.146 8.041 8.310 -0.205 0.000 0.550 89 G N 0.000 108.798 108.800 -0.003 0.000 5.446 89 G HA2 0.000 nan 3.960 nan 0.000 0.244 89 G HA3 0.000 3.995 3.960 0.058 0.000 0.244 89 G CA 0.000 45.107 45.100 0.011 0.000 0.502 89 G HN 0.000 8.287 8.290 -0.004 0.000 0.925