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 1f96_1_B DATA FIRST_RESID 1 DATA SEQUENCE MCDRKAVIKN ADMSEEMQQD SVECATQALE KYNIEKDIAA HIKKEFDKKY 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 4.478 4.480 -0.003 0.000 0.227 1 M C 0.000 176.297 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 C N 3.735 123.033 119.300 -0.003 0.000 2.642 2 C HA 0.036 4.491 4.460 -0.008 0.000 0.420 2 C C -0.858 174.128 174.990 -0.007 0.000 1.349 2 C CA 0.804 59.819 59.018 -0.005 0.000 1.821 2 C CB -0.046 27.693 27.740 -0.002 0.000 2.637 2 C HN -0.115 8.115 8.230 -0.001 0.000 0.605 3 D N 3.898 124.290 120.400 -0.013 0.000 2.937 3 D HA 0.116 4.748 4.640 -0.013 0.000 0.215 3 D C -0.938 175.344 176.300 -0.030 0.000 1.274 3 D CA 0.117 54.107 54.000 -0.017 0.000 0.869 3 D CB 2.511 43.303 40.800 -0.013 0.000 1.675 3 D HN -0.112 8.248 8.370 -0.016 0.000 0.538 4 R N 2.431 122.907 120.500 -0.040 0.000 3.423 4 R HA -0.391 3.899 4.340 -0.083 0.000 0.271 4 R C -1.333 174.914 176.300 -0.089 0.000 1.093 4 R CA 0.893 56.951 56.100 -0.069 0.000 0.730 4 R CB -1.816 28.450 30.300 -0.058 0.000 1.190 4 R HN 0.323 8.574 8.270 -0.031 0.000 0.437 5 K N -0.646 119.709 120.400 -0.076 0.000 2.981 5 K HA -0.080 4.204 4.320 -0.061 0.000 0.308 5 K C -0.993 175.534 176.600 -0.121 0.000 1.089 5 K CA -0.250 55.995 56.287 -0.070 0.000 1.362 5 K CB 0.668 33.150 32.500 -0.031 0.000 1.631 5 K HN 0.018 8.234 8.250 -0.057 0.000 0.547 6 A N -2.087 120.690 122.820 -0.073 0.000 2.423 6 A HA -0.276 4.283 4.320 0.051 -0.209 0.682 6 A C -0.460 177.080 177.584 -0.073 0.000 0.145 6 A CA 0.358 52.354 52.037 -0.069 0.000 0.058 6 A CB -0.073 18.754 19.000 -0.288 0.000 3.950 6 A HN -0.071 8.064 8.150 -0.025 0.000 0.545 7 V N -1.760 118.182 119.914 0.047 0.000 2.481 7 V HA 0.362 4.476 4.120 -0.010 0.000 0.286 7 V C -0.724 175.438 176.094 0.114 0.000 1.042 7 V CA -2.533 59.791 62.300 0.041 0.000 0.928 7 V CB 1.029 32.868 31.823 0.025 0.000 0.986 7 V HN 0.188 8.449 8.190 0.119 0.000 0.462 8 I N 6.292 126.901 120.570 0.065 0.000 2.581 8 I HA -0.023 4.403 4.170 0.199 -0.136 0.288 8 I C 0.109 176.278 176.117 0.088 0.000 1.047 8 I CA 0.267 61.627 61.300 0.101 0.000 1.374 8 I CB 0.591 38.617 38.000 0.043 0.000 1.423 8 I HN 0.344 8.563 8.210 0.015 0.000 0.549 9 K N 4.581 125.045 120.400 0.107 0.000 2.665 9 K HA 0.133 4.506 4.320 0.088 0.000 0.197 9 K C -0.114 176.529 176.600 0.071 0.000 1.463 9 K CA 0.527 56.894 56.287 0.133 0.000 1.107 9 K CB 2.189 34.872 32.500 0.306 0.000 1.584 9 K HN 0.293 8.608 8.250 0.107 0.000 0.558 10 N N 0.471 119.169 118.700 -0.003 0.000 2.644 10 N HA 0.199 4.821 4.740 -0.196 0.000 0.313 10 N C -1.807 173.401 175.510 -0.502 0.000 1.863 10 N CA -0.269 52.602 53.050 -0.298 0.000 0.918 10 N CB 1.553 39.742 38.487 -0.496 0.000 1.320 10 N HN -0.584 7.830 8.380 0.058 0.000 0.490 11 A N 0.141 122.827 122.820 -0.222 0.000 2.540 11 A HA -0.187 4.048 4.320 -0.142 0.000 0.239 11 A C -0.361 177.103 177.584 -0.200 0.000 1.061 11 A CA 1.458 53.397 52.037 -0.163 0.000 0.758 11 A CB 0.206 19.172 19.000 -0.058 0.000 0.991 11 A HN -0.106 7.972 8.150 -0.120 0.000 0.502 12 D N 2.321 122.631 120.400 -0.151 0.000 3.785 12 D HA -0.047 4.571 4.640 -0.038 0.000 0.241 12 D C -2.144 174.149 176.300 -0.011 0.000 1.488 12 D CA 0.553 54.511 54.000 -0.071 0.000 0.912 12 D CB 0.570 41.337 40.800 -0.055 0.000 1.418 12 D HN 0.135 8.438 8.370 -0.112 0.000 0.749 13 M N -1.340 118.261 119.600 0.002 0.000 2.822 13 M HA 0.096 4.554 4.480 -0.037 0.000 0.275 13 M C -2.290 174.041 176.300 0.051 0.000 1.084 13 M CA -0.103 55.211 55.300 0.023 0.000 0.814 13 M CB 3.758 36.416 32.600 0.097 0.000 1.693 13 M HN -0.431 7.858 8.290 -0.001 0.000 0.531 14 S N 2.431 118.172 115.700 0.069 0.000 2.571 14 S HA -0.188 4.320 4.470 0.062 0.000 0.298 14 S C 1.093 175.756 174.600 0.106 0.000 1.280 14 S CA 1.148 59.404 58.200 0.093 0.000 1.052 14 S CB 0.466 63.751 63.200 0.141 0.000 0.799 14 S HN 0.648 8.989 8.310 0.052 0.000 0.501 15 E N 6.153 126.400 120.200 0.078 0.000 2.070 15 E HA -0.454 3.929 4.350 0.056 0.000 0.197 15 E C 2.107 178.760 176.600 0.088 0.000 1.004 15 E CA 4.041 60.481 56.400 0.067 0.000 0.805 15 E CB -0.105 29.623 29.700 0.046 0.000 0.744 15 E HN 0.623 9.022 8.360 0.065 0.000 0.451 16 E N -1.221 119.045 120.200 0.109 0.000 2.085 16 E HA -0.392 4.015 4.350 0.096 0.000 0.194 16 E C 2.430 179.130 176.600 0.167 0.000 0.994 16 E CA 3.013 59.490 56.400 0.129 0.000 0.801 16 E CB -1.013 28.776 29.700 0.149 0.000 0.743 16 E HN 0.392 8.816 8.360 0.107 0.000 0.453 17 M N -0.623 119.106 119.600 0.216 0.000 2.086 17 M HA -0.383 4.217 4.480 0.200 0.000 0.261 17 M C 2.246 178.706 176.300 0.266 0.000 1.067 17 M CA 3.673 59.128 55.300 0.258 0.000 1.116 17 M CB -0.306 32.501 32.600 0.345 0.000 1.348 17 M HN -0.281 8.141 8.290 0.219 0.000 0.407 18 Q N -1.688 118.231 119.800 0.200 0.000 2.119 18 Q HA -0.344 4.142 4.340 0.243 0.000 0.201 18 Q C 2.453 178.507 176.000 0.090 0.000 0.972 18 Q CA 3.089 58.994 55.803 0.170 0.000 0.847 18 Q CB -0.621 28.186 28.738 0.115 0.000 0.903 18 Q HN 0.166 8.540 8.270 0.174 0.000 0.433 19 Q N -1.090 118.748 119.800 0.063 0.000 2.123 19 Q HA -0.331 3.972 4.340 -0.061 0.000 0.199 19 Q C 2.086 178.113 176.000 0.045 0.000 0.966 19 Q CA 2.821 58.629 55.803 0.009 0.000 0.845 19 Q CB -0.452 28.294 28.738 0.013 0.000 0.907 19 Q HN 0.493 8.708 8.270 0.085 0.106 0.439 20 D N 0.370 120.840 120.400 0.117 0.000 2.144 20 D HA -0.174 4.685 4.640 0.095 -0.161 0.200 20 D C 2.421 178.897 176.300 0.294 0.000 0.978 20 D CA 2.733 56.825 54.000 0.154 0.000 0.833 20 D CB -0.149 40.712 40.800 0.102 0.000 0.961 20 D HN 0.256 8.598 8.370 0.134 0.109 0.470 21 S N 0.471 116.381 115.700 0.351 0.000 2.368 21 S HA -0.208 4.446 4.470 0.306 0.000 0.224 21 S C 2.494 177.252 174.600 0.264 0.000 1.029 21 S CA 3.809 62.181 58.200 0.287 0.000 0.988 21 S CB -0.001 63.316 63.200 0.196 0.000 0.838 21 S HN -0.007 8.484 8.310 0.303 0.000 0.462 22 V N 1.357 121.298 119.914 0.046 0.000 2.295 22 V HA -0.466 3.438 4.120 -0.362 0.000 0.246 22 V C 1.692 177.748 176.094 -0.064 0.000 1.049 22 V CA 4.295 66.418 62.300 -0.295 0.000 1.024 22 V CB -0.822 30.607 31.823 -0.656 0.000 0.648 22 V HN -0.311 7.890 8.190 0.018 0.000 0.447 23 E N -0.639 119.554 120.200 -0.012 0.000 2.072 23 E HA -0.298 4.049 4.350 -0.004 0.000 0.191 23 E C 2.122 178.766 176.600 0.072 0.000 0.985 23 E CA 2.928 59.340 56.400 0.020 0.000 0.801 23 E CB -0.722 28.989 29.700 0.020 0.000 0.750 23 E HN -0.067 8.288 8.360 -0.008 0.000 0.452 24 C N -0.115 119.262 119.300 0.128 0.000 2.422 24 C HA -0.332 4.203 4.460 0.126 0.000 0.279 24 C C 2.015 177.099 174.990 0.157 0.000 1.305 24 C CA 3.357 62.474 59.018 0.165 0.000 1.757 24 C CB -0.330 27.590 27.740 0.300 0.000 1.962 24 C HN 0.427 8.627 8.230 0.150 0.120 0.499 25 A N -0.397 122.524 122.820 0.168 0.000 1.897 25 A HA -0.251 4.163 4.320 0.156 0.000 0.215 25 A C 1.407 179.079 177.584 0.146 0.000 1.181 25 A CA 3.109 55.251 52.037 0.175 0.000 0.620 25 A CB -0.685 18.479 19.000 0.273 0.000 0.821 25 A HN 0.464 8.513 8.150 0.182 0.210 0.443 26 T N 1.077 115.698 114.554 0.113 0.000 2.684 26 T HA -0.421 3.983 4.350 0.089 0.000 0.267 26 T C 2.437 177.183 174.700 0.078 0.000 1.036 26 T CA 4.384 66.532 62.100 0.081 0.000 1.148 26 T CB -0.570 68.324 68.868 0.042 0.000 0.863 26 T HN -0.339 7.882 8.240 0.102 0.080 0.436 27 Q N 0.215 120.060 119.800 0.075 0.000 2.061 27 Q HA -0.311 4.188 4.340 0.046 -0.131 0.204 27 Q C 2.393 178.442 176.000 0.081 0.000 0.984 27 Q CA 2.807 58.647 55.803 0.062 0.000 0.846 27 Q CB -0.934 27.836 28.738 0.054 0.000 0.902 27 Q HN -0.232 8.085 8.270 0.078 0.000 0.421 28 A N 0.313 123.204 122.820 0.118 0.000 1.927 28 A HA -0.365 4.006 4.320 0.085 0.000 0.220 28 A C 2.285 179.995 177.584 0.209 0.000 1.185 28 A CA 3.257 55.401 52.037 0.177 0.000 0.639 28 A CB -0.823 18.357 19.000 0.301 0.000 0.820 28 A HN -0.336 7.889 8.150 0.124 0.000 0.451 29 L N -2.795 118.523 121.223 0.158 0.000 2.056 29 L HA -0.373 4.125 4.340 0.164 -0.059 0.207 29 L C 2.523 179.456 176.870 0.104 0.000 1.078 29 L CA 2.865 57.787 54.840 0.136 0.000 0.749 29 L CB -0.173 41.950 42.059 0.106 0.000 0.901 29 L HN -0.336 7.883 8.230 0.139 0.094 0.433 30 E N -1.657 118.587 120.200 0.074 0.000 2.106 30 E HA -0.259 4.111 4.350 0.033 0.000 0.192 30 E C 1.595 178.200 176.600 0.009 0.000 0.984 30 E CA 2.425 58.847 56.400 0.037 0.000 0.806 30 E CB 0.279 29.993 29.700 0.024 0.000 0.750 30 E HN -0.418 7.902 8.360 0.078 0.087 0.458 31 K N -3.676 116.732 120.400 0.014 0.000 2.211 31 K HA -0.089 4.152 4.320 -0.132 0.000 0.201 31 K C 1.417 177.885 176.600 -0.220 0.000 1.052 31 K CA 2.123 58.348 56.287 -0.102 0.000 0.973 31 K CB 0.814 33.254 32.500 -0.100 0.000 0.766 31 K HN 0.057 8.343 8.250 0.060 0.000 0.466 32 Y N -3.375 116.910 120.300 -0.025 0.000 2.673 32 Y HA 0.035 4.601 4.550 0.027 0.000 0.278 32 Y C -0.196 175.739 175.900 0.059 0.000 1.127 32 Y CA 0.231 58.357 58.100 0.043 0.000 1.261 32 Y CB 1.435 39.996 38.460 0.169 0.000 1.412 32 Y HN 0.343 8.664 8.280 0.261 0.116 0.496 33 N N -1.154 117.685 118.700 0.231 0.000 2.783 33 N HA -0.369 4.420 4.740 0.132 0.030 0.247 33 N C -1.912 173.684 175.510 0.142 0.000 1.089 33 N CA 1.489 54.626 53.050 0.146 0.000 0.690 33 N CB -0.975 37.567 38.487 0.092 0.000 0.991 33 N HN -0.295 8.184 8.380 0.263 0.059 0.552 34 I N -1.395 119.276 120.570 0.167 0.000 2.586 34 I HA 0.135 4.359 4.170 0.090 0.000 0.288 34 I C 0.122 176.278 176.117 0.065 0.000 1.147 34 I CA -1.212 60.156 61.300 0.113 0.000 1.047 34 I CB 2.996 41.072 38.000 0.126 0.000 1.244 34 I HN -0.485 7.854 8.210 0.215 0.000 0.429 35 E N 9.997 130.221 120.200 0.040 0.000 2.136 35 E HA -0.516 3.842 4.350 0.013 0.000 0.202 35 E C 0.905 177.471 176.600 -0.057 0.000 1.019 35 E CA 3.884 60.285 56.400 0.003 0.000 0.819 35 E CB -0.675 29.031 29.700 0.010 0.000 0.739 35 E HN 0.656 9.047 8.360 0.051 0.000 0.458 36 K N -0.633 119.731 120.400 -0.060 0.000 1.991 36 K HA -0.339 3.908 4.320 -0.121 0.000 0.212 36 K C 1.832 178.316 176.600 -0.193 0.000 1.049 36 K CA 3.480 59.703 56.287 -0.106 0.000 0.932 36 K CB -0.384 32.074 32.500 -0.070 0.000 0.717 36 K HN -0.018 8.210 8.250 -0.025 0.006 0.441 37 D N -0.548 119.734 120.400 -0.196 0.000 2.144 37 D HA -0.247 4.053 4.640 -0.565 0.000 0.199 37 D C 2.501 178.269 176.300 -0.886 0.000 0.984 37 D CA 3.144 56.850 54.000 -0.490 0.000 0.834 37 D CB -0.447 40.228 40.800 -0.208 0.000 0.955 37 D HN -0.222 8.100 8.370 -0.079 0.000 0.465 38 I N 0.114 120.511 120.570 -0.288 0.000 2.145 38 I HA -0.553 3.740 4.170 0.204 0.000 0.244 38 I C 1.930 177.901 176.117 -0.243 0.000 1.075 38 I CA 4.142 65.382 61.300 -0.101 0.000 1.332 38 I CB -0.347 37.662 38.000 0.014 0.000 1.033 38 I HN 0.407 8.550 8.210 -0.111 0.000 0.410 39 A N -1.608 121.061 122.820 -0.251 0.000 1.933 39 A HA -0.278 3.946 4.320 -0.159 0.000 0.218 39 A C 1.836 179.260 177.584 -0.267 0.000 1.175 39 A CA 3.071 54.982 52.037 -0.210 0.000 0.628 39 A CB -0.899 18.002 19.000 -0.165 0.000 0.814 39 A HN -0.535 7.481 8.150 -0.225 0.000 0.444 40 A N -0.867 121.697 122.820 -0.428 0.000 1.877 40 A HA -0.254 3.925 4.320 -0.236 0.000 0.216 40 A C 2.349 179.742 177.584 -0.319 0.000 1.186 40 A CA 3.055 54.856 52.037 -0.394 0.000 0.620 40 A CB -0.942 17.770 19.000 -0.480 0.000 0.822 40 A HN -0.554 7.180 8.150 -0.515 0.107 0.443 41 H N -1.704 117.267 119.070 -0.166 0.000 2.270 41 H HA -0.235 4.266 4.556 -0.092 0.000 0.299 41 H C 2.728 178.035 175.328 -0.035 0.000 1.077 41 H CA 2.656 58.640 56.048 -0.106 0.000 1.294 41 H CB -0.324 29.369 29.762 -0.114 0.000 1.371 41 H HN -0.340 7.171 8.280 -1.281 0.000 0.491 42 I N -0.850 119.753 120.570 0.055 0.000 2.264 42 I HA -0.425 3.847 4.170 0.170 0.000 0.248 42 I C 2.281 178.336 176.117 -0.103 0.000 1.111 42 I CA 3.870 65.164 61.300 -0.010 0.000 1.382 42 I CB -0.347 37.554 38.000 -0.165 0.000 1.060 42 I HN -0.276 7.948 8.210 0.023 0.000 0.418 43 K N 0.450 120.781 120.400 -0.115 0.000 1.985 43 K HA -0.369 3.881 4.320 -0.116 0.000 0.210 43 K C 1.940 178.511 176.600 -0.049 0.000 1.047 43 K CA 3.733 59.964 56.287 -0.093 0.000 0.932 43 K CB 0.051 32.507 32.500 -0.074 0.000 0.716 43 K HN 0.101 8.162 8.250 -0.122 0.116 0.439 44 K N -1.947 118.441 120.400 -0.020 0.000 2.057 44 K HA -0.279 4.044 4.320 0.006 0.000 0.206 44 K C 2.562 179.167 176.600 0.009 0.000 1.050 44 K CA 3.060 59.348 56.287 0.002 0.000 0.935 44 K CB -0.481 32.024 32.500 0.009 0.000 0.715 44 K HN -0.521 7.709 8.250 -0.033 0.000 0.439 45 E N -0.325 119.900 120.200 0.041 0.000 2.070 45 E HA -0.309 4.042 4.350 0.002 0.000 0.197 45 E C 2.623 179.187 176.600 -0.061 0.000 1.004 45 E CA 2.851 59.267 56.400 0.027 0.000 0.805 45 E CB -0.556 29.197 29.700 0.088 0.000 0.744 45 E HN -0.296 8.100 8.360 0.061 0.000 0.451 46 F N -1.016 118.684 119.950 -0.417 0.000 2.128 46 F HA -0.257 3.989 4.527 -0.468 0.000 0.295 46 F C 2.309 177.784 175.800 -0.542 0.000 1.100 46 F CA 3.406 60.936 58.000 -0.782 0.000 1.260 46 F CB -0.420 37.460 39.000 -1.868 0.000 1.009 46 F HN -0.391 8.045 8.300 0.226 0.000 0.476 47 D N -0.884 119.392 120.400 -0.206 0.000 2.182 47 D HA -0.322 4.639 4.640 0.345 -0.114 0.201 47 D C 2.183 178.546 176.300 0.105 0.000 0.986 47 D CA 4.014 58.078 54.000 0.107 0.000 0.847 47 D CB -0.475 40.403 40.800 0.130 0.000 0.942 47 D HN -0.174 8.071 8.370 -0.209 0.000 0.467 48 K N -1.344 119.079 120.400 0.038 0.000 2.044 48 K HA -0.140 4.204 4.320 0.040 0.000 0.204 48 K C 1.687 178.303 176.600 0.027 0.000 1.049 48 K CA 2.033 58.338 56.287 0.030 0.000 0.945 48 K CB 0.088 32.592 32.500 0.007 0.000 0.724 48 K HN -0.274 7.955 8.250 0.001 0.021 0.440 49 K N -2.555 117.855 120.400 0.018 0.000 2.029 49 K HA -0.165 4.117 4.320 -0.063 0.000 0.205 49 K C 2.109 178.705 176.600 -0.006 0.000 1.042 49 K CA 2.439 58.712 56.287 -0.023 0.000 0.949 49 K CB 0.678 33.146 32.500 -0.052 0.000 0.740 49 K HN -0.566 7.684 8.250 0.000 0.000 0.442 50 Y N -4.614 115.683 120.300 -0.006 0.000 2.544 50 Y HA -0.089 4.549 4.550 0.147 0.000 0.286 50 Y C -1.154 174.920 175.900 0.290 0.000 1.141 50 Y CA 0.785 59.006 58.100 0.202 0.000 1.299 50 Y CB 0.298 39.033 38.460 0.458 0.000 1.030 50 Y HN -0.126 8.332 8.280 0.459 0.098 0.543 51 N N -4.948 113.983 118.700 0.385 0.000 4.345 51 N HA -0.199 4.838 4.740 0.195 -0.180 0.336 51 N C -2.510 173.245 175.510 0.408 0.000 2.140 51 N CA 0.510 53.732 53.050 0.286 0.000 2.868 51 N CB -1.538 37.055 38.487 0.177 0.000 0.353 51 N HN -0.600 7.844 8.380 0.308 0.121 0.690 52 P HA -0.207 4.626 4.420 0.429 -0.156 0.272 52 P C -1.029 176.258 177.300 -0.022 0.000 1.254 52 P CA 0.178 63.402 63.100 0.206 0.000 0.795 52 P CB 0.692 32.450 31.700 0.097 0.000 1.022 53 T N 1.130 115.559 114.554 -0.209 0.000 2.809 53 T HA 0.351 4.954 4.350 0.021 -0.241 0.296 53 T C -0.493 173.871 174.700 -0.561 0.000 1.015 53 T CA -1.963 60.016 62.100 -0.202 0.000 0.954 53 T CB 0.893 69.663 68.868 -0.163 0.000 0.950 53 T HN -0.333 7.718 8.240 -0.314 0.000 0.450 54 W N 9.341 130.372 121.300 -0.448 0.000 2.335 54 W HA 0.017 4.426 4.660 -0.669 -0.150 0.306 54 W C -0.347 175.823 176.519 -0.582 0.000 1.216 54 W CA -0.945 56.081 57.345 -0.533 0.000 1.237 54 W CB 0.155 29.445 29.460 -0.283 0.000 1.243 54 W HN -0.216 8.651 8.180 0.374 -0.463 0.493 55 H N 3.047 121.874 119.070 -0.405 0.000 2.467 55 H HA 0.222 4.640 4.556 -0.229 0.000 0.331 55 H C -1.388 173.828 175.328 -0.186 0.000 1.120 55 H CA -0.550 55.251 56.048 -0.412 0.000 1.270 55 H CB 2.226 31.527 29.762 -0.768 0.000 1.466 55 H HN 1.010 8.517 8.280 -1.099 0.114 0.504 56 C N 2.451 121.777 119.300 0.042 0.000 2.698 56 C HA 0.613 5.349 4.460 0.119 -0.204 0.309 56 C C -2.122 172.869 174.990 0.002 0.000 1.186 56 C CA -2.743 56.299 59.018 0.040 0.000 1.474 56 C CB 2.215 29.927 27.740 -0.045 0.000 2.020 56 C HN 0.377 8.625 8.230 0.029 0.000 0.474 57 I N 6.615 127.187 120.570 0.004 0.000 2.686 57 I HA 0.400 4.446 4.170 -0.207 0.000 0.295 57 I C -2.150 173.908 176.117 -0.099 0.000 1.114 57 I CA -1.225 60.003 61.300 -0.121 0.000 1.038 57 I CB 3.948 41.883 38.000 -0.108 0.000 1.238 57 I HN 0.310 8.448 8.210 0.054 0.105 0.420 58 V N 2.625 122.401 119.914 -0.230 0.000 2.891 58 V HA 0.951 5.406 4.120 0.107 -0.271 0.304 58 V C -0.949 175.130 176.094 -0.025 0.000 1.171 58 V CA -1.863 60.410 62.300 -0.046 0.000 0.943 58 V CB 3.700 35.498 31.823 -0.042 0.000 1.037 58 V HN 0.121 8.073 8.190 -0.397 0.000 0.427 59 G N 4.312 113.301 108.800 0.316 0.000 2.485 59 G HA2 0.251 4.318 3.960 0.178 0.000 0.182 59 G HA3 0.251 4.483 3.960 0.453 0.000 0.182 59 G C -3.296 171.815 174.900 0.351 0.000 1.172 59 G CA 0.925 46.244 45.100 0.364 0.000 0.996 59 G HN 0.084 8.591 8.290 0.362 0.000 0.496 60 R N -1.752 118.936 120.500 0.314 0.000 2.478 60 R HA 0.120 4.526 4.340 0.109 0.000 0.357 60 R C -1.863 174.487 176.300 0.083 0.000 0.771 60 R CA 0.181 56.369 56.100 0.146 0.000 1.002 60 R CB 1.152 31.527 30.300 0.126 0.000 1.595 60 R HN 0.061 8.578 8.270 0.411 0.000 0.562 61 N N 0.265 119.005 118.700 0.066 0.000 4.252 61 N HA -0.060 4.633 4.740 -0.079 0.000 0.145 61 N C -1.977 173.610 175.510 0.127 0.000 1.398 61 N CA 1.093 54.155 53.050 0.020 0.000 1.038 61 N CB -0.311 38.219 38.487 0.071 0.000 1.738 61 N HN -0.297 8.192 8.380 0.182 0.000 0.776 62 F N 0.672 120.641 119.950 0.033 0.000 2.669 62 F HA 0.306 4.843 4.527 0.016 0.000 0.315 62 F C -1.015 174.790 175.800 0.007 0.000 1.109 62 F CA -1.978 56.032 58.000 0.017 0.000 1.028 62 F CB 0.414 39.419 39.000 0.009 0.000 1.287 62 F HN -0.399 7.560 8.300 -0.569 0.000 0.452 63 G N 0.879 109.793 108.800 0.190 0.000 2.372 63 G HA2 0.241 4.216 3.960 0.025 0.000 0.283 63 G HA3 0.241 4.252 3.960 0.086 0.000 0.283 63 G C -1.134 173.888 174.900 0.205 0.000 1.177 63 G CA -0.271 44.900 45.100 0.119 0.000 0.842 63 G HN 0.108 8.516 8.290 0.197 0.000 0.503 64 S N 0.074 115.864 115.700 0.150 0.000 2.549 64 S HA 0.236 4.798 4.470 0.153 0.000 0.280 64 S C -1.565 173.093 174.600 0.096 0.000 1.109 64 S CA -0.294 57.991 58.200 0.143 0.000 0.905 64 S CB 2.235 65.537 63.200 0.170 0.000 1.081 64 S HN 0.110 8.461 8.310 0.068 0.000 0.477 65 Y N 3.288 123.573 120.300 -0.024 0.000 2.441 65 Y HA 0.258 4.755 4.550 -0.088 0.000 0.334 65 Y C -2.156 173.717 175.900 -0.045 0.000 1.061 65 Y CA 0.716 58.783 58.100 -0.056 0.000 1.032 65 Y CB 0.648 39.080 38.460 -0.047 0.000 1.266 65 Y HN 0.097 8.479 8.280 0.169 0.000 0.441 66 V N 6.096 126.048 119.914 0.063 0.000 3.258 66 V HA 0.272 4.521 4.120 0.215 0.000 0.299 66 V C -1.296 174.818 176.094 0.034 0.000 1.376 66 V CA -1.447 60.942 62.300 0.147 0.000 1.063 66 V CB 3.307 35.300 31.823 0.282 0.000 1.103 66 V HN -0.112 7.855 8.190 -0.372 0.000 0.451 67 T N 4.527 119.147 114.554 0.110 0.000 2.912 67 T HA 0.495 4.691 4.350 -0.256 0.000 0.288 67 T C -1.891 172.878 174.700 0.116 0.000 1.030 67 T CA -0.762 61.319 62.100 -0.033 0.000 1.020 67 T CB 1.068 69.934 68.868 -0.003 0.000 1.056 67 T HN 0.152 8.481 8.240 0.149 0.000 0.480 68 H N -0.238 118.873 119.070 0.068 0.000 3.121 68 H HA 0.304 4.942 4.556 0.137 0.000 0.337 68 H C -1.250 174.128 175.328 0.085 0.000 1.198 68 H CA -1.131 54.998 56.048 0.135 0.000 1.274 68 H CB 1.337 31.287 29.762 0.312 0.000 1.954 68 H HN -0.048 7.878 8.280 -0.590 0.000 0.531 69 E N 1.281 121.611 120.200 0.216 0.000 2.418 69 E HA -0.079 4.328 4.350 0.095 0.000 0.261 69 E C -0.069 176.696 176.600 0.276 0.000 1.070 69 E CA -0.587 55.921 56.400 0.180 0.000 0.931 69 E CB 0.662 30.459 29.700 0.161 0.000 0.954 69 E HN 0.360 8.841 8.360 0.202 0.000 0.439 70 T N -2.378 112.281 114.554 0.175 0.000 2.906 70 T HA -0.348 4.125 4.350 0.205 0.000 0.320 70 T C 0.153 174.896 174.700 0.072 0.000 1.088 70 T CA 0.788 62.977 62.100 0.148 0.000 1.120 70 T CB 0.581 69.498 68.868 0.081 0.000 1.000 70 T HN -0.001 8.311 8.240 0.119 0.000 0.550 71 K N -1.313 119.090 120.400 0.006 0.000 3.167 71 K HA -0.404 3.851 4.320 -0.108 0.000 0.272 71 K C -1.619 174.659 176.600 -0.537 0.000 1.137 71 K CA 1.539 57.704 56.287 -0.203 0.000 0.800 71 K CB -2.130 30.218 32.500 -0.253 0.000 1.253 71 K HN 0.625 9.026 8.250 0.076 -0.105 0.497 72 H N -3.683 115.448 119.070 0.103 0.000 2.922 72 H HA 0.183 4.732 4.556 -0.011 0.000 0.219 72 H C -2.593 172.781 175.328 0.077 0.000 1.356 72 H CA -0.389 55.677 56.048 0.030 0.000 1.424 72 H CB 0.283 30.011 29.762 -0.056 0.000 2.045 72 H HN -0.692 7.834 8.280 0.138 -0.164 0.595 73 F N 1.960 121.870 119.950 -0.067 0.000 2.651 73 F HA 0.127 4.496 4.527 -0.263 0.000 0.327 73 F C -3.501 172.244 175.800 -0.091 0.000 1.133 73 F CA -0.591 57.248 58.000 -0.269 0.000 1.076 73 F CB 3.120 41.751 39.000 -0.616 0.000 1.315 73 F HN 0.071 8.467 8.300 0.160 0.000 0.499 74 I N 4.097 124.712 120.570 0.074 0.000 2.775 74 I HA 0.426 4.568 4.170 -0.335 -0.172 0.295 74 I C -3.451 172.665 176.117 -0.002 0.000 1.287 74 I CA -1.355 59.890 61.300 -0.092 0.000 1.029 74 I CB 3.959 42.036 38.000 0.129 0.000 1.282 74 I HN 0.068 8.535 8.210 0.427 0.000 0.426 75 Y N 7.385 127.548 120.300 -0.228 0.000 2.479 75 Y HA 0.699 5.157 4.550 -0.385 -0.139 0.338 75 Y C -2.687 173.170 175.900 -0.072 0.000 1.055 75 Y CA -1.789 56.169 58.100 -0.238 0.000 1.023 75 Y CB 3.206 41.581 38.460 -0.141 0.000 1.287 75 Y HN 0.078 8.325 8.280 -0.055 0.000 0.447 76 F N 1.279 120.843 119.950 -0.643 0.000 2.669 76 F HA 0.670 5.106 4.527 -0.298 -0.088 0.315 76 F C -2.697 172.834 175.800 -0.448 0.000 1.109 76 F CA -1.854 55.900 58.000 -0.410 0.000 1.028 76 F CB 1.928 40.836 39.000 -0.153 0.000 1.287 76 F HN 0.618 8.074 8.300 -1.407 0.000 0.452 77 Y N 0.205 120.432 120.300 -0.121 0.000 2.304 77 Y HA 0.108 4.688 4.550 -0.123 -0.104 0.327 77 Y C -1.313 174.645 175.900 0.097 0.000 1.209 77 Y CA 0.422 58.487 58.100 -0.059 0.000 1.299 77 Y CB 1.099 39.517 38.460 -0.069 0.000 1.249 77 Y HN 0.129 8.667 8.280 0.429 0.000 0.519 78 L N 0.062 121.415 121.223 0.216 0.000 2.643 78 L HA 0.103 4.528 4.340 0.141 0.000 0.256 78 L C -0.382 176.564 176.870 0.127 0.000 0.931 78 L CA 0.261 55.202 54.840 0.169 0.000 0.895 78 L CB 2.988 45.169 42.059 0.203 0.000 1.430 78 L HN 0.286 8.501 8.230 0.161 0.112 0.419 79 G N 2.883 111.742 108.800 0.098 0.000 2.323 79 G HA2 -0.320 3.681 3.960 0.068 0.000 0.292 79 G HA3 -0.320 3.690 3.960 0.083 0.000 0.292 79 G C -0.753 174.199 174.900 0.087 0.000 1.040 79 G CA 0.794 45.944 45.100 0.083 0.000 0.942 79 G HN 0.469 8.811 8.290 0.086 0.000 0.506 80 Q N -3.915 115.943 119.800 0.096 0.000 2.475 80 Q HA -0.312 4.094 4.340 0.111 0.000 0.280 80 Q C -2.132 173.939 176.000 0.118 0.000 1.234 80 Q CA 0.769 56.633 55.803 0.102 0.000 0.873 80 Q CB -0.564 28.219 28.738 0.075 0.000 1.256 80 Q HN 0.349 8.669 8.270 0.098 0.008 0.475 81 V N -9.351 110.640 119.914 0.128 0.000 2.852 81 V HA 0.562 4.860 4.120 0.123 -0.105 0.300 81 V C -1.921 174.188 176.094 0.026 0.000 1.205 81 V CA -2.575 59.788 62.300 0.104 0.000 0.940 81 V CB 2.552 34.430 31.823 0.092 0.000 1.047 81 V HN -0.694 7.456 8.190 0.137 0.122 0.429 82 A N 5.802 128.570 122.820 -0.087 0.000 2.401 82 A HA 0.134 3.970 4.320 -0.806 0.000 0.259 82 A C -1.884 175.588 177.584 -0.186 0.000 1.103 82 A CA -0.383 51.366 52.037 -0.480 0.000 0.789 82 A CB 0.687 19.268 19.000 -0.698 0.000 1.035 82 A HN 0.172 8.333 8.150 0.018 0.000 0.491 83 I N 1.494 121.818 120.570 -0.410 0.000 2.608 83 I HA 0.783 5.063 4.170 -0.093 -0.166 0.295 83 I C -1.669 174.253 176.117 -0.325 0.000 1.049 83 I CA -1.009 60.104 61.300 -0.312 0.000 1.063 83 I CB 3.949 41.711 38.000 -0.397 0.000 1.248 83 I HN -0.020 7.740 8.210 -0.749 0.000 0.424 84 L N 5.385 126.592 121.223 -0.028 0.000 2.401 84 L HA 0.804 5.358 4.340 0.163 -0.116 0.266 84 L C -2.394 174.545 176.870 0.114 0.000 0.991 84 L CA -1.384 53.549 54.840 0.155 0.000 0.818 84 L CB 4.669 46.898 42.059 0.283 0.000 1.321 84 L HN 0.708 8.925 8.230 -0.021 0.000 0.413 85 L N 5.806 127.168 121.223 0.232 0.000 2.549 85 L HA 1.011 5.798 4.340 0.282 -0.278 0.259 85 L C -2.586 174.608 176.870 0.539 0.000 0.934 85 L CA -0.215 54.799 54.840 0.290 0.000 0.865 85 L CB 4.590 46.672 42.059 0.039 0.000 1.352 85 L HN 0.670 9.046 8.230 0.244 0.000 0.410 86 F N -1.028 118.956 119.950 0.057 0.000 2.655 86 F HA 0.477 4.932 4.527 -0.120 0.000 0.324 86 F C -2.842 172.728 175.800 -0.383 0.000 1.081 86 F CA -1.592 56.342 58.000 -0.110 0.000 1.088 86 F CB 1.476 40.415 39.000 -0.102 0.000 1.327 86 F HN 0.329 8.700 8.300 0.117 0.000 0.522 87 K N 1.020 120.867 120.400 -0.922 0.000 2.138 87 K HA 0.323 4.092 4.320 -1.243 -0.195 0.251 87 K C -0.752 175.405 176.600 -0.739 0.000 1.015 87 K CA -0.497 55.034 56.287 -1.261 0.000 0.917 87 K CB 1.060 32.388 32.500 -1.953 0.000 1.021 87 K HN 0.323 8.011 8.250 -0.937 0.000 0.485 88 S N -0.066 115.252 115.700 -0.637 0.000 2.575 88 S HA 0.263 4.637 4.470 -0.159 0.000 0.278 88 S C -1.373 173.110 174.600 -0.195 0.000 1.139 88 S CA -0.312 57.732 58.200 -0.261 0.000 0.954 88 S CB 3.319 66.525 63.200 0.011 0.000 1.054 88 S HN 0.201 8.052 8.310 -0.721 0.026 0.483 89 G N 0.000 108.732 108.800 -0.113 0.000 5.446 89 G HA2 0.000 nan 3.960 nan 0.000 0.244 89 G HA3 0.000 3.898 3.960 -0.103 0.000 0.244 89 G CA 0.000 45.056 45.100 -0.074 0.000 0.502 89 G HN 0.000 8.245 8.290 -0.075 0.000 0.925