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 1wcr_1_C DATA FIRST_RESID 1 DATA SEQUENCE AEELEEVVMG LIINSGQARS LAYAALKQAK QGDFAAAKAM MDQSRMALNE DATA SEQUENCE AHLVQTKLIE GDAGEGKMKV SLVLVHAQLH LMTSMLAREL ITELIELHEK DATA SEQUENCE LKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.586 177.584 0.003 0.000 1.274 1 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1 A CB 0.000 19.003 19.000 0.004 0.000 0.831 2 E N -0.227 119.974 120.200 0.002 0.000 2.124 2 E HA -0.548 3.802 4.350 0.000 0.000 0.244 2 E C 1.869 178.471 176.600 0.004 0.000 1.019 2 E CA 4.561 60.962 56.400 0.002 0.000 0.941 2 E CB -0.307 29.395 29.700 0.002 0.000 0.851 2 E HN 0.532 8.893 8.360 0.001 0.000 0.537 3 E N -0.983 119.220 120.200 0.006 0.000 2.017 3 E HA -0.294 4.060 4.350 0.007 0.000 0.193 3 E C 2.487 179.094 176.600 0.011 0.000 0.997 3 E CA 3.379 59.784 56.400 0.008 0.000 0.804 3 E CB -0.456 29.249 29.700 0.009 0.000 0.757 3 E HN 0.054 8.417 8.360 0.005 0.000 0.448 4 L N -1.607 119.624 121.223 0.013 0.000 2.064 4 L HA -0.418 3.935 4.340 0.022 0.000 0.216 4 L C 2.424 179.305 176.870 0.020 0.000 1.077 4 L CA 2.871 57.722 54.840 0.019 0.000 0.766 4 L CB -0.758 41.312 42.059 0.018 0.000 0.890 4 L HN -0.098 8.138 8.230 0.012 0.000 0.435 5 E N -0.934 119.273 120.200 0.012 0.000 2.047 5 E HA -0.367 3.989 4.350 0.010 0.000 0.191 5 E C 2.248 178.853 176.600 0.008 0.000 0.987 5 E CA 3.227 59.632 56.400 0.008 0.000 0.799 5 E CB -0.158 29.542 29.700 -0.001 0.000 0.752 5 E HN 0.730 8.955 8.360 0.009 0.140 0.449 6 E N -0.310 119.894 120.200 0.007 0.000 2.150 6 E HA -0.273 4.078 4.350 0.002 0.000 0.193 6 E C 2.511 179.117 176.600 0.010 0.000 0.985 6 E CA 2.846 59.249 56.400 0.005 0.000 0.814 6 E CB 0.025 29.727 29.700 0.003 0.000 0.752 6 E HN -0.495 7.800 8.360 0.006 0.068 0.466 7 V N 0.653 120.576 119.914 0.015 0.000 2.343 7 V HA -0.389 3.740 4.120 0.016 0.000 0.247 7 V C 1.995 178.106 176.094 0.027 0.000 1.051 7 V CA 4.253 66.565 62.300 0.020 0.000 1.036 7 V CB -0.562 31.274 31.823 0.023 0.000 0.654 7 V HN 0.851 8.830 8.190 0.015 0.219 0.451 8 V N 0.507 120.443 119.914 0.037 0.000 2.343 8 V HA -0.499 3.663 4.120 0.069 0.000 0.247 8 V C 1.791 177.909 176.094 0.040 0.000 1.051 8 V CA 3.816 66.152 62.300 0.060 0.000 1.036 8 V CB -0.847 31.026 31.823 0.083 0.000 0.654 8 V HN -0.220 7.990 8.190 0.033 0.000 0.451 9 M N 0.053 119.665 119.600 0.020 0.000 2.108 9 M HA -0.416 4.059 4.480 -0.008 0.000 0.261 9 M C 1.967 178.259 176.300 -0.013 0.000 1.066 9 M CA 4.158 59.457 55.300 -0.002 0.000 1.107 9 M CB -0.452 32.144 32.600 -0.006 0.000 1.356 9 M HN -0.371 7.931 8.290 0.019 0.000 0.406 10 G N -1.230 107.569 108.800 -0.002 0.000 2.418 10 G HA2 -0.361 3.601 3.960 0.003 0.000 0.217 10 G HA3 -0.361 3.594 3.960 -0.008 0.000 0.217 10 G C 0.920 175.817 174.900 -0.004 0.000 1.158 10 G CA 2.075 47.173 45.100 -0.003 0.000 0.771 10 G HN -0.302 7.910 8.290 0.005 0.081 0.545 11 L N 1.886 123.113 121.223 0.007 0.000 2.046 11 L HA -0.402 3.948 4.340 0.016 0.000 0.208 11 L C 2.309 179.168 176.870 -0.019 0.000 1.077 11 L CA 3.271 58.118 54.840 0.012 0.000 0.747 11 L CB -0.195 41.886 42.059 0.036 0.000 0.896 11 L HN 0.065 8.228 8.230 0.015 0.077 0.432 12 I N -0.356 120.179 120.570 -0.059 0.000 2.226 12 I HA -0.481 3.539 4.170 -0.251 0.000 0.245 12 I C 2.526 178.556 176.117 -0.146 0.000 1.100 12 I CA 4.452 65.635 61.300 -0.195 0.000 1.374 12 I CB 0.003 37.839 38.000 -0.274 0.000 1.057 12 I HN 0.500 8.580 8.210 -0.030 0.112 0.413 13 I N -0.515 120.004 120.570 -0.085 0.000 2.226 13 I HA -0.638 3.490 4.170 -0.070 0.000 0.245 13 I C 1.782 177.876 176.117 -0.037 0.000 1.100 13 I CA 4.636 65.901 61.300 -0.058 0.000 1.374 13 I CB -0.435 37.543 38.000 -0.037 0.000 1.057 13 I HN 0.353 8.523 8.210 -0.067 0.000 0.413 14 N N -0.008 118.678 118.700 -0.023 0.000 2.084 14 N HA -0.328 4.411 4.740 -0.003 0.000 0.190 14 N C 2.272 177.782 175.510 -0.001 0.000 1.030 14 N CA 3.178 56.225 53.050 -0.005 0.000 0.849 14 N CB -0.278 38.213 38.487 0.007 0.000 1.012 14 N HN 0.255 8.507 8.380 -0.023 0.114 0.423 15 S N 0.284 115.982 115.700 -0.005 0.000 2.368 15 S HA -0.325 4.159 4.470 0.023 0.000 0.225 15 S C 2.031 176.634 174.600 0.006 0.000 1.030 15 S CA 3.520 61.727 58.200 0.011 0.000 0.999 15 S CB -0.194 63.023 63.200 0.029 0.000 0.844 15 S HN 0.475 8.661 8.310 -0.015 0.116 0.459 16 G N 0.962 109.747 108.800 -0.025 0.000 2.418 16 G HA2 -0.289 3.640 3.960 -0.051 0.000 0.217 16 G HA3 -0.289 3.658 3.960 -0.020 0.000 0.217 16 G C 1.304 176.193 174.900 -0.019 0.000 1.158 16 G CA 1.836 46.918 45.100 -0.030 0.000 0.771 16 G HN 0.185 8.377 8.290 -0.050 0.068 0.545 17 Q N 2.176 121.969 119.800 -0.013 0.000 2.124 17 Q HA -0.394 3.941 4.340 -0.008 0.000 0.202 17 Q C 2.368 178.378 176.000 0.016 0.000 0.977 17 Q CA 3.264 59.065 55.803 -0.002 0.000 0.850 17 Q CB -0.113 28.625 28.738 -0.002 0.000 0.901 17 Q HN 0.287 8.368 8.270 -0.018 0.179 0.429 18 A N 0.657 123.491 122.820 0.023 0.000 1.865 18 A HA -0.343 4.000 4.320 0.038 0.000 0.217 18 A C 1.783 179.405 177.584 0.065 0.000 1.191 18 A CA 3.299 55.360 52.037 0.040 0.000 0.623 18 A CB -0.762 18.261 19.000 0.039 0.000 0.826 18 A HN 0.532 8.606 8.150 0.016 0.085 0.444 19 R N -1.862 118.679 120.500 0.069 0.000 2.073 19 R HA -0.408 4.043 4.340 0.186 0.000 0.234 19 R C 2.032 178.422 176.300 0.150 0.000 1.134 19 R CA 3.546 59.724 56.100 0.129 0.000 0.952 19 R CB -0.064 30.279 30.300 0.072 0.000 0.850 19 R HN -0.033 8.264 8.270 0.045 0.000 0.433 20 S N -0.091 115.633 115.700 0.040 0.000 2.365 20 S HA -0.280 4.173 4.470 -0.028 0.000 0.225 20 S C 2.291 176.941 174.600 0.083 0.000 1.039 20 S CA 4.026 62.239 58.200 0.022 0.000 1.033 20 S CB -0.397 62.796 63.200 -0.013 0.000 0.887 20 S HN -0.075 8.241 8.310 0.011 0.000 0.447 21 L N 0.001 121.264 121.223 0.068 0.000 2.046 21 L HA -0.390 3.979 4.340 0.048 0.000 0.208 21 L C 1.866 178.784 176.870 0.081 0.000 1.077 21 L CA 3.332 58.208 54.840 0.060 0.000 0.747 21 L CB -0.430 41.654 42.059 0.042 0.000 0.896 21 L HN 0.287 8.549 8.230 0.053 0.000 0.432 22 A N -0.374 122.513 122.820 0.111 0.000 1.865 22 A HA -0.377 3.970 4.320 0.044 0.000 0.217 22 A C 1.855 179.489 177.584 0.083 0.000 1.191 22 A CA 3.216 55.307 52.037 0.090 0.000 0.623 22 A CB -0.824 18.239 19.000 0.104 0.000 0.826 22 A HN 0.193 8.340 8.150 0.119 0.075 0.444 23 Y N -1.369 118.927 120.300 -0.007 0.000 2.165 23 Y HA -0.472 4.070 4.550 -0.013 0.000 0.286 23 Y C 2.196 178.081 175.900 -0.025 0.000 1.155 23 Y CA 3.626 61.718 58.100 -0.014 0.000 1.164 23 Y CB -0.635 37.820 38.460 -0.009 0.000 0.978 23 Y HN 0.293 8.872 8.280 0.499 0.000 0.513 24 A N -1.469 121.435 122.820 0.140 0.000 1.933 24 A HA -0.427 3.925 4.320 0.053 0.000 0.218 24 A C 1.764 179.353 177.584 0.008 0.000 1.175 24 A CA 2.889 54.961 52.037 0.057 0.000 0.628 24 A CB -1.221 17.805 19.000 0.043 0.000 0.814 24 A HN 0.077 8.253 8.150 0.168 0.075 0.444 25 A N -0.547 122.277 122.820 0.006 0.000 1.908 25 A HA -0.338 3.971 4.320 -0.019 0.000 0.218 25 A C 1.712 179.257 177.584 -0.066 0.000 1.181 25 A CA 2.924 54.949 52.037 -0.021 0.000 0.627 25 A CB -0.600 18.397 19.000 -0.006 0.000 0.818 25 A HN 0.159 8.129 8.150 0.032 0.199 0.445 26 L N -1.012 120.155 121.223 -0.093 0.000 2.046 26 L HA -0.362 3.860 4.340 -0.197 0.000 0.208 26 L C 1.465 178.220 176.870 -0.192 0.000 1.077 26 L CA 3.066 57.801 54.840 -0.175 0.000 0.747 26 L CB -0.534 41.397 42.059 -0.212 0.000 0.896 26 L HN -0.119 7.991 8.230 -0.072 0.077 0.432 27 K N -1.338 118.997 120.400 -0.109 0.000 2.063 27 K HA -0.479 3.781 4.320 -0.101 0.000 0.208 27 K C 2.328 178.857 176.600 -0.119 0.000 1.048 27 K CA 3.328 59.560 56.287 -0.091 0.000 0.928 27 K CB -0.324 32.157 32.500 -0.031 0.000 0.713 27 K HN -0.106 8.037 8.250 -0.064 0.068 0.442 28 Q N -2.276 117.458 119.800 -0.110 0.000 2.096 28 Q HA -0.301 3.972 4.340 -0.111 0.000 0.204 28 Q C 2.437 178.311 176.000 -0.210 0.000 0.982 28 Q CA 2.924 58.651 55.803 -0.127 0.000 0.850 28 Q CB -0.435 28.248 28.738 -0.092 0.000 0.901 28 Q HN -0.300 7.828 8.270 -0.086 0.091 0.422 29 A N 0.173 122.851 122.820 -0.238 0.000 1.902 29 A HA -0.338 3.711 4.320 -0.452 0.000 0.217 29 A C 2.418 179.794 177.584 -0.348 0.000 1.181 29 A CA 3.137 54.973 52.037 -0.336 0.000 0.623 29 A CB -0.718 18.112 19.000 -0.283 0.000 0.818 29 A HN -0.220 7.718 8.150 -0.196 0.095 0.443 30 K N -1.887 118.336 120.400 -0.294 0.000 2.147 30 K HA -0.283 3.965 4.320 -0.120 0.000 0.205 30 K C 1.663 178.180 176.600 -0.138 0.000 1.049 30 K CA 2.363 58.544 56.287 -0.177 0.000 0.936 30 K CB -0.106 32.316 32.500 -0.129 0.000 0.722 30 K HN -0.344 7.645 8.250 -0.299 0.081 0.446 31 Q N -3.482 116.219 119.800 -0.164 0.000 2.444 31 Q HA -0.047 4.234 4.340 -0.098 0.000 0.206 31 Q C 0.374 176.259 176.000 -0.191 0.000 0.948 31 Q CA -0.032 55.688 55.803 -0.138 0.000 0.946 31 Q CB -0.062 28.608 28.738 -0.114 0.000 1.027 31 Q HN -0.583 7.442 8.270 -0.183 0.135 0.513 32 G N -0.549 108.058 108.800 -0.321 0.000 2.136 32 G HA2 -0.365 3.423 3.960 -0.288 0.000 0.242 32 G HA3 -0.365 3.376 3.960 -0.703 -0.202 0.242 32 G C -0.669 173.868 174.900 -0.605 0.000 0.989 32 G CA -0.086 44.721 45.100 -0.488 0.000 0.682 32 G HN -0.021 7.838 8.290 -0.335 0.231 0.522 33 D N 1.725 121.829 120.400 -0.494 0.000 2.518 33 D HA 0.330 4.829 4.640 -0.234 0.000 0.230 33 D C -0.258 175.862 176.300 -0.300 0.000 1.138 33 D CA -2.094 51.718 54.000 -0.313 0.000 0.964 33 D CB -1.375 39.326 40.800 -0.164 0.000 1.011 33 D HN -0.087 7.994 8.370 -0.425 0.034 0.517 34 F N 2.210 122.156 119.950 -0.007 0.000 2.234 34 F HA -0.437 4.084 4.527 -0.010 0.000 0.299 34 F C 1.727 177.524 175.800 -0.005 0.000 1.087 34 F CA 3.564 61.561 58.000 -0.005 0.000 1.340 34 F CB -0.454 38.548 39.000 0.004 0.000 1.031 34 F HN -0.609 7.437 8.300 -0.423 0.000 0.500 35 A N -0.090 122.823 122.820 0.155 0.000 1.877 35 A HA -0.380 4.001 4.320 0.101 0.000 0.216 35 A C 1.666 179.280 177.584 0.050 0.000 1.186 35 A CA 3.243 55.334 52.037 0.091 0.000 0.620 35 A CB -1.114 17.924 19.000 0.062 0.000 0.822 35 A HN 0.225 8.438 8.150 0.137 0.019 0.443 36 A N -1.797 121.034 122.820 0.019 0.000 1.930 36 A HA -0.236 4.088 4.320 0.008 0.000 0.217 36 A C 1.874 179.462 177.584 0.006 0.000 1.175 36 A CA 2.230 54.268 52.037 0.002 0.000 0.627 36 A CB -1.042 17.945 19.000 -0.022 0.000 0.815 36 A HN 0.010 8.163 8.150 0.004 0.000 0.443 37 A N -0.874 121.951 122.820 0.008 0.000 1.877 37 A HA -0.401 3.915 4.320 -0.007 0.000 0.216 37 A C 1.960 179.567 177.584 0.039 0.000 1.186 37 A CA 3.186 55.233 52.037 0.016 0.000 0.620 37 A CB -0.831 18.188 19.000 0.033 0.000 0.822 37 A HN -0.245 7.817 8.150 0.003 0.090 0.443 38 K N -1.684 118.754 120.400 0.063 0.000 2.032 38 K HA -0.402 3.948 4.320 0.050 0.000 0.209 38 K C 2.027 178.647 176.600 0.034 0.000 1.048 38 K CA 3.467 59.786 56.287 0.053 0.000 0.927 38 K CB -0.005 32.531 32.500 0.060 0.000 0.712 38 K HN -0.061 8.241 8.250 0.087 0.000 0.441 39 A N -0.621 122.217 122.820 0.030 0.000 1.902 39 A HA -0.254 4.079 4.320 0.022 0.000 0.217 39 A C 2.510 180.105 177.584 0.019 0.000 1.181 39 A CA 3.224 55.274 52.037 0.022 0.000 0.623 39 A CB -0.705 18.306 19.000 0.018 0.000 0.818 39 A HN -0.174 7.997 8.150 0.034 0.000 0.443 40 M N -1.720 117.891 119.600 0.017 0.000 2.132 40 M HA -0.323 4.167 4.480 0.016 0.000 0.263 40 M C 2.540 178.853 176.300 0.021 0.000 1.065 40 M CA 2.631 57.941 55.300 0.017 0.000 1.122 40 M CB -0.740 31.867 32.600 0.012 0.000 1.365 40 M HN 0.023 8.323 8.290 0.017 0.000 0.411 41 M N -0.486 119.127 119.600 0.022 0.000 2.117 41 M HA -0.468 4.025 4.480 0.023 0.000 0.262 41 M C 2.202 178.516 176.300 0.023 0.000 1.065 41 M CA 4.816 60.130 55.300 0.023 0.000 1.114 41 M CB -0.661 31.954 32.600 0.024 0.000 1.361 41 M HN 0.450 8.753 8.290 0.022 0.000 0.408 42 D N -0.377 120.036 120.400 0.022 0.000 2.097 42 D HA -0.288 4.364 4.640 0.021 0.000 0.195 42 D C 2.441 178.754 176.300 0.021 0.000 0.989 42 D CA 3.764 57.776 54.000 0.021 0.000 0.827 42 D CB -0.114 40.698 40.800 0.019 0.000 0.966 42 D HN -0.104 8.279 8.370 0.023 0.000 0.456 43 Q N -0.805 119.007 119.800 0.020 0.000 2.119 43 Q HA -0.327 4.024 4.340 0.018 0.000 0.201 43 Q C 2.590 178.604 176.000 0.023 0.000 0.972 43 Q CA 2.969 58.784 55.803 0.020 0.000 0.847 43 Q CB 0.079 28.827 28.738 0.017 0.000 0.903 43 Q HN -0.421 7.861 8.270 0.020 0.000 0.433 44 S N 0.320 116.036 115.700 0.026 0.000 2.359 44 S HA -0.478 4.011 4.470 0.032 0.000 0.224 44 S C 1.563 176.183 174.600 0.033 0.000 1.035 44 S CA 4.050 62.269 58.200 0.032 0.000 1.018 44 S CB -0.150 63.072 63.200 0.036 0.000 0.876 44 S HN 0.139 8.390 8.310 0.025 0.075 0.448 45 R N 0.858 121.377 120.500 0.031 0.000 2.081 45 R HA -0.315 4.047 4.340 0.037 0.000 0.235 45 R C 2.262 178.583 176.300 0.035 0.000 1.131 45 R CA 3.278 59.398 56.100 0.033 0.000 0.960 45 R CB -0.173 30.145 30.300 0.030 0.000 0.856 45 R HN -0.171 8.116 8.270 0.028 0.000 0.436 46 M N -1.060 118.557 119.600 0.028 0.000 2.117 46 M HA -0.402 4.094 4.480 0.026 0.000 0.262 46 M C 1.869 178.187 176.300 0.029 0.000 1.065 46 M CA 3.809 59.125 55.300 0.026 0.000 1.114 46 M CB -0.036 32.576 32.600 0.020 0.000 1.361 46 M HN -0.394 7.837 8.290 0.026 0.074 0.408 47 A N -0.464 122.373 122.820 0.029 0.000 1.902 47 A HA -0.290 4.045 4.320 0.026 0.000 0.217 47 A C 2.039 179.646 177.584 0.039 0.000 1.181 47 A CA 3.125 55.180 52.037 0.030 0.000 0.623 47 A CB -0.687 18.329 19.000 0.026 0.000 0.818 47 A HN -0.142 8.017 8.150 0.028 0.008 0.443 48 L N -2.581 118.670 121.223 0.046 0.000 2.056 48 L HA -0.500 3.873 4.340 0.054 0.000 0.207 48 L C 1.971 178.895 176.870 0.091 0.000 1.078 48 L CA 3.262 58.138 54.840 0.060 0.000 0.749 48 L CB -0.568 41.523 42.059 0.053 0.000 0.901 48 L HN -0.223 7.952 8.230 0.041 0.079 0.433 49 N N -0.572 118.174 118.700 0.077 0.000 2.120 49 N HA -0.391 4.420 4.740 0.119 0.000 0.188 49 N C 1.917 177.466 175.510 0.064 0.000 1.024 49 N CA 3.770 56.867 53.050 0.079 0.000 0.852 49 N CB -0.079 38.434 38.487 0.042 0.000 1.003 49 N HN 0.369 8.675 8.380 0.059 0.109 0.424 50 E N 0.290 120.519 120.200 0.047 0.000 2.106 50 E HA -0.284 4.079 4.350 0.022 0.000 0.192 50 E C 1.859 178.490 176.600 0.052 0.000 0.984 50 E CA 3.121 59.542 56.400 0.035 0.000 0.806 50 E CB 0.040 29.756 29.700 0.026 0.000 0.750 50 E HN -0.212 8.174 8.360 0.043 0.000 0.458 51 A N -0.870 121.991 122.820 0.068 0.000 1.873 51 A HA -0.271 4.084 4.320 0.059 0.000 0.215 51 A C 2.078 179.741 177.584 0.130 0.000 1.186 51 A CA 3.186 55.269 52.037 0.076 0.000 0.616 51 A CB -1.064 17.973 19.000 0.061 0.000 0.823 51 A HN -0.291 7.818 8.150 0.065 0.080 0.442 52 H N 0.390 119.469 119.070 0.015 0.000 2.387 52 H HA -0.226 4.339 4.556 0.016 0.000 0.299 52 H C 2.367 177.703 175.328 0.012 0.000 1.090 52 H CA 1.932 57.988 56.048 0.014 0.000 1.332 52 H CB -0.144 29.626 29.762 0.013 0.000 1.386 52 H HN 0.375 8.660 8.280 0.206 0.119 0.516 53 L N -1.953 119.293 121.223 0.037 0.000 2.046 53 L HA -0.351 3.889 4.340 -0.168 0.000 0.208 53 L C 2.587 179.464 176.870 0.012 0.000 1.077 53 L CA 3.191 57.998 54.840 -0.055 0.000 0.747 53 L CB -0.241 41.793 42.059 -0.042 0.000 0.896 53 L HN 0.038 8.300 8.230 0.069 0.009 0.432 54 V N -0.853 119.089 119.914 0.046 0.000 2.343 54 V HA -0.549 3.588 4.120 0.029 0.000 0.247 54 V C 1.971 178.103 176.094 0.064 0.000 1.051 54 V CA 4.125 66.453 62.300 0.045 0.000 1.036 54 V CB -0.457 31.392 31.823 0.044 0.000 0.654 54 V HN -0.446 7.778 8.190 0.057 0.000 0.451 55 Q N -0.437 119.427 119.800 0.106 0.000 2.084 55 Q HA -0.362 4.026 4.340 0.081 0.000 0.202 55 Q C 2.010 178.079 176.000 0.115 0.000 0.978 55 Q CA 3.802 59.674 55.803 0.114 0.000 0.844 55 Q CB -0.242 28.575 28.738 0.132 0.000 0.898 55 Q HN 0.011 8.359 8.270 0.130 0.000 0.426 56 T N 2.691 117.325 114.554 0.135 0.000 2.684 56 T HA -0.478 3.940 4.350 0.113 0.000 0.267 56 T C 2.069 176.792 174.700 0.038 0.000 1.036 56 T CA 5.166 67.312 62.100 0.076 0.000 1.148 56 T CB -0.709 68.142 68.868 -0.028 0.000 0.863 56 T HN 0.233 8.575 8.240 0.171 0.000 0.436 57 K N 1.841 122.257 120.400 0.026 0.000 2.057 57 K HA -0.318 4.008 4.320 0.011 0.000 0.207 57 K C 2.285 178.900 176.600 0.025 0.000 1.049 57 K CA 3.644 59.942 56.287 0.018 0.000 0.931 57 K CB -0.275 32.234 32.500 0.014 0.000 0.714 57 K HN -0.603 7.662 8.250 0.026 0.000 0.440 58 L N -0.390 120.855 121.223 0.035 0.000 1.961 58 L HA -0.424 3.933 4.340 0.029 0.000 0.210 58 L C 2.105 178.996 176.870 0.034 0.000 1.072 58 L CA 3.464 58.325 54.840 0.035 0.000 0.749 58 L CB -0.230 41.855 42.059 0.043 0.000 0.889 58 L HN -0.387 7.773 8.230 0.043 0.096 0.432 59 I N -2.608 117.987 120.570 0.043 0.000 2.248 59 I HA -0.606 3.585 4.170 0.035 0.000 0.248 59 I C 1.699 177.834 176.117 0.030 0.000 1.107 59 I CA 4.100 65.423 61.300 0.039 0.000 1.373 59 I CB -0.215 37.816 38.000 0.051 0.000 1.055 59 I HN 0.311 8.448 8.210 0.054 0.105 0.418 60 E N -2.915 117.302 120.200 0.028 0.000 2.060 60 E HA -0.155 4.206 4.350 0.019 0.000 0.189 60 E C 2.011 178.621 176.600 0.015 0.000 0.974 60 E CA 1.869 58.281 56.400 0.019 0.000 0.808 60 E CB 0.654 30.362 29.700 0.014 0.000 0.768 60 E HN 0.155 8.412 8.360 0.031 0.121 0.453 61 G N -2.817 105.993 108.800 0.015 0.000 3.088 61 G HA2 0.135 4.102 3.960 0.011 0.000 0.217 61 G HA3 0.135 4.101 3.960 0.011 0.000 0.217 61 G C -0.718 174.190 174.900 0.014 0.000 1.159 61 G CA -0.506 44.601 45.100 0.013 0.000 0.760 61 G HN 0.104 8.280 8.290 0.017 0.124 0.550 62 D N 1.629 122.039 120.400 0.018 0.000 2.074 62 D HA -0.264 4.387 4.640 0.018 0.000 0.221 62 D C -0.158 176.151 176.300 0.015 0.000 0.972 62 D CA 1.620 55.631 54.000 0.018 0.000 0.901 62 D CB 0.529 41.342 40.800 0.023 0.000 1.047 62 D HN -0.024 8.227 8.370 0.020 0.131 0.453 63 A N -0.619 122.211 122.820 0.015 0.000 2.498 63 A HA -0.176 4.151 4.320 0.013 0.000 0.287 63 A C 1.049 178.640 177.584 0.011 0.000 1.000 63 A CA 0.998 53.042 52.037 0.013 0.000 1.036 63 A CB -0.387 18.621 19.000 0.012 0.000 0.842 63 A HN 0.046 8.206 8.150 0.017 0.000 0.474 64 G N 2.799 111.604 108.800 0.010 0.000 2.459 64 G HA2 -0.240 3.725 3.960 0.007 0.000 0.217 64 G HA3 -0.240 3.725 3.960 0.008 0.000 0.217 64 G C 0.083 174.987 174.900 0.007 0.000 1.183 64 G CA 0.965 46.069 45.100 0.008 0.000 0.776 64 G HN 0.322 8.618 8.290 0.010 0.000 0.552 65 E N 0.673 120.878 120.200 0.007 0.000 2.266 65 E HA 0.072 4.425 4.350 0.006 0.000 0.277 65 E C 0.477 177.081 176.600 0.007 0.000 1.018 65 E CA -0.846 55.558 56.400 0.006 0.000 0.840 65 E CB 0.665 30.368 29.700 0.005 0.000 1.082 65 E HN -0.511 7.854 8.360 0.007 0.000 0.395 66 G N 3.909 112.712 108.800 0.006 0.000 3.271 66 G HA2 -0.556 3.407 3.960 0.006 0.000 0.325 66 G HA3 -0.556 3.408 3.960 0.006 0.000 0.325 66 G C -0.395 174.509 174.900 0.007 0.000 0.911 66 G CA 0.477 45.580 45.100 0.006 0.000 0.762 66 G HN 0.306 8.599 8.290 0.005 0.000 1.141 67 K N 0.578 120.983 120.400 0.007 0.000 2.563 67 K HA -0.248 4.076 4.320 0.008 0.000 0.266 67 K C 0.411 177.016 176.600 0.010 0.000 1.009 67 K CA 1.212 57.503 56.287 0.008 0.000 1.093 67 K CB 0.273 32.778 32.500 0.008 0.000 0.781 67 K HN -0.101 8.153 8.250 0.006 0.000 0.466 68 M N -0.193 119.414 119.600 0.011 0.000 2.567 68 M HA 0.053 4.540 4.480 0.013 0.000 0.261 68 M C 0.212 176.521 176.300 0.015 0.000 1.180 68 M CA 0.511 55.819 55.300 0.013 0.000 1.143 68 M CB 0.437 33.045 32.600 0.013 0.000 1.319 68 M HN -0.031 8.265 8.290 0.010 0.000 0.490 69 K N 0.188 120.596 120.400 0.013 0.000 2.610 69 K HA -0.304 4.024 4.320 0.013 0.000 0.139 69 K C -0.231 176.379 176.600 0.016 0.000 0.668 69 K CA 2.552 58.847 56.287 0.013 0.000 0.842 69 K CB -0.350 32.157 32.500 0.011 0.000 0.257 69 K HN -0.253 8.004 8.250 0.011 0.000 1.066 70 V N -9.952 109.972 119.914 0.017 0.000 3.130 70 V HA 0.208 4.341 4.120 0.023 0.000 0.308 70 V C -2.052 174.054 176.094 0.021 0.000 1.413 70 V CA -1.309 61.003 62.300 0.020 0.000 1.053 70 V CB 2.511 34.346 31.823 0.020 0.000 1.075 70 V HN -0.377 7.822 8.190 0.015 0.000 0.465 71 S N -1.000 114.716 115.700 0.026 0.000 2.632 71 S HA 0.234 4.716 4.470 0.020 0.000 0.289 71 S C -0.381 174.238 174.600 0.032 0.000 1.115 71 S CA -1.267 56.948 58.200 0.025 0.000 0.889 71 S CB 2.929 66.143 63.200 0.024 0.000 1.116 71 S HN -0.164 8.164 8.310 0.030 0.000 0.486 72 L N 1.848 123.088 121.223 0.027 0.000 2.021 72 L HA -0.299 4.062 4.340 0.035 0.000 0.215 72 L C 0.932 177.835 176.870 0.055 0.000 1.074 72 L CA 3.866 58.726 54.840 0.033 0.000 0.760 72 L CB -0.274 41.796 42.059 0.018 0.000 0.889 72 L HN 0.535 8.778 8.230 0.021 0.000 0.433 73 V N -2.431 117.511 119.914 0.047 0.000 2.295 73 V HA -0.480 3.679 4.120 0.064 0.000 0.246 73 V C 2.029 178.184 176.094 0.101 0.000 1.049 73 V CA 3.909 66.248 62.300 0.065 0.000 1.024 73 V CB -0.360 31.488 31.823 0.042 0.000 0.648 73 V HN -0.502 7.711 8.190 0.032 -0.003 0.447 74 L N -1.599 119.667 121.223 0.072 0.000 2.083 74 L HA -0.508 3.875 4.340 0.073 0.000 0.209 74 L C 2.289 179.199 176.870 0.066 0.000 1.083 74 L CA 3.196 58.076 54.840 0.066 0.000 0.752 74 L CB -0.822 41.264 42.059 0.046 0.000 0.899 74 L HN -0.563 7.626 8.230 0.054 0.073 0.433 75 V N 0.379 120.330 119.914 0.063 0.000 2.287 75 V HA -0.517 3.613 4.120 0.016 0.000 0.248 75 V C 2.263 178.387 176.094 0.049 0.000 1.053 75 V CA 3.354 65.679 62.300 0.042 0.000 1.027 75 V CB -1.222 30.625 31.823 0.039 0.000 0.646 75 V HN 0.334 8.549 8.190 0.061 0.012 0.447 76 H N 0.628 119.707 119.070 0.014 0.000 2.319 76 H HA -0.433 4.109 4.556 -0.024 0.000 0.299 76 H C 1.703 177.090 175.328 0.098 0.000 1.092 76 H CA 4.270 60.338 56.048 0.034 0.000 1.302 76 H CB 0.420 30.228 29.762 0.075 0.000 1.373 76 H HN -0.609 7.794 8.280 0.206 0.000 0.497 77 A N -1.645 121.258 122.820 0.138 0.000 1.902 77 A HA -0.386 4.034 4.320 0.167 0.000 0.217 77 A C 1.954 179.551 177.584 0.023 0.000 1.181 77 A CA 3.158 55.260 52.037 0.108 0.000 0.623 77 A CB -0.818 18.246 19.000 0.106 0.000 0.818 77 A HN -0.401 7.792 8.150 0.190 0.071 0.443 78 Q N -0.142 119.652 119.800 -0.011 0.000 2.124 78 Q HA -0.261 4.247 4.340 -0.046 -0.195 0.202 78 Q C 2.444 178.383 176.000 -0.101 0.000 0.977 78 Q CA 2.830 58.604 55.803 -0.048 0.000 0.850 78 Q CB 0.169 28.885 28.738 -0.037 0.000 0.901 78 Q HN 0.232 8.327 8.270 0.013 0.184 0.429 79 L N -0.008 121.111 121.223 -0.174 0.000 2.012 79 L HA -0.418 3.805 4.340 -0.195 0.000 0.210 79 L C 1.921 178.598 176.870 -0.323 0.000 1.073 79 L CA 3.451 58.121 54.840 -0.282 0.000 0.748 79 L CB -0.490 41.308 42.059 -0.435 0.000 0.891 79 L HN 0.289 8.350 8.230 -0.156 0.076 0.431 80 H N -0.756 118.201 119.070 -0.188 0.000 2.326 80 H HA -0.142 4.338 4.556 -0.127 0.000 0.301 80 H C 2.913 178.189 175.328 -0.087 0.000 1.081 80 H CA 3.898 59.861 56.048 -0.141 0.000 1.334 80 H CB 0.140 29.809 29.762 -0.155 0.000 1.385 80 H HN -0.578 7.486 8.280 -0.360 0.000 0.504 81 L N -0.429 120.813 121.223 0.033 0.000 2.017 81 L HA -0.440 3.907 4.340 0.012 0.000 0.208 81 L C 2.352 179.192 176.870 -0.051 0.000 1.073 81 L CA 3.574 58.407 54.840 -0.012 0.000 0.745 81 L CB -0.331 41.704 42.059 -0.041 0.000 0.894 81 L HN 0.282 8.533 8.230 0.035 0.000 0.432 82 M N -1.751 117.803 119.600 -0.077 0.000 2.117 82 M HA -0.304 4.120 4.480 -0.093 0.000 0.262 82 M C 2.472 178.742 176.300 -0.051 0.000 1.065 82 M CA 2.948 58.200 55.300 -0.080 0.000 1.114 82 M CB -1.187 31.362 32.600 -0.085 0.000 1.361 82 M HN 0.899 9.017 8.290 -0.084 0.121 0.408 83 T N -0.176 114.347 114.554 -0.050 0.000 2.708 83 T HA -0.350 3.986 4.350 -0.023 0.000 0.266 83 T C 2.333 177.041 174.700 0.012 0.000 1.037 83 T CA 4.000 66.086 62.100 -0.024 0.000 1.146 83 T CB -1.090 67.755 68.868 -0.039 0.000 0.865 83 T HN -0.031 8.165 8.240 -0.074 0.000 0.435 84 S N 3.414 119.127 115.700 0.022 0.000 2.356 84 S HA -0.294 4.216 4.470 0.067 0.000 0.223 84 S C 1.825 176.445 174.600 0.034 0.000 1.032 84 S CA 4.461 62.688 58.200 0.044 0.000 1.005 84 S CB -0.304 62.922 63.200 0.044 0.000 0.867 84 S HN 0.114 8.433 8.310 0.015 0.000 0.449 85 M N 2.434 122.039 119.600 0.008 0.000 2.080 85 M HA -0.365 4.125 4.480 0.016 0.000 0.260 85 M C 1.509 177.813 176.300 0.007 0.000 1.068 85 M CA 3.813 59.115 55.300 0.003 0.000 1.109 85 M CB 0.083 32.667 32.600 -0.027 0.000 1.342 85 M HN 0.149 8.326 8.290 -0.007 0.109 0.405 86 L N -1.208 120.015 121.223 0.001 0.000 2.017 86 L HA -0.373 3.967 4.340 0.000 0.000 0.208 86 L C 1.360 178.239 176.870 0.015 0.000 1.073 86 L CA 3.326 58.168 54.840 0.003 0.000 0.745 86 L CB -0.539 41.518 42.059 -0.003 0.000 0.894 86 L HN -0.153 8.073 8.230 -0.008 0.000 0.432 87 A N -0.900 121.940 122.820 0.034 0.000 1.883 87 A HA -0.449 3.896 4.320 0.041 0.000 0.217 87 A C 1.701 179.302 177.584 0.028 0.000 1.186 87 A CA 3.635 55.704 52.037 0.053 0.000 0.624 87 A CB -0.898 18.178 19.000 0.127 0.000 0.822 87 A HN 0.351 8.521 8.150 0.034 0.000 0.444 88 R N -1.685 118.839 120.500 0.039 0.000 2.081 88 R HA -0.381 3.971 4.340 0.021 0.000 0.235 88 R C 2.335 178.640 176.300 0.009 0.000 1.131 88 R CA 3.213 59.329 56.100 0.026 0.000 0.960 88 R CB -0.264 30.058 30.300 0.037 0.000 0.856 88 R HN 0.243 8.435 8.270 0.048 0.107 0.436 89 E N -0.740 119.467 120.200 0.010 0.000 2.051 89 E HA -0.284 4.072 4.350 0.010 0.000 0.192 89 E C 2.701 179.301 176.600 0.001 0.000 0.991 89 E CA 3.111 59.516 56.400 0.007 0.000 0.799 89 E CB -0.140 29.565 29.700 0.008 0.000 0.748 89 E HN -0.051 8.317 8.360 0.014 0.000 0.449 90 L N -0.833 120.387 121.223 -0.004 0.000 2.056 90 L HA -0.331 4.006 4.340 -0.005 0.000 0.207 90 L C 2.239 179.096 176.870 -0.022 0.000 1.078 90 L CA 3.153 57.986 54.840 -0.010 0.000 0.749 90 L CB -0.157 41.895 42.059 -0.011 0.000 0.901 90 L HN 0.123 8.353 8.230 -0.001 0.000 0.433 91 I N -0.462 120.080 120.570 -0.047 0.000 2.264 91 I HA -0.594 3.518 4.170 -0.097 0.000 0.248 91 I C 1.806 177.907 176.117 -0.027 0.000 1.111 91 I CA 4.429 65.681 61.300 -0.079 0.000 1.382 91 I CB -0.447 37.467 38.000 -0.143 0.000 1.060 91 I HN 0.563 8.640 8.210 -0.041 0.108 0.418 92 T N 3.013 117.562 114.554 -0.009 0.000 2.684 92 T HA -0.314 4.046 4.350 0.016 0.000 0.267 92 T C 2.168 176.884 174.700 0.026 0.000 1.036 92 T CA 4.596 66.703 62.100 0.012 0.000 1.148 92 T CB -0.577 68.298 68.868 0.012 0.000 0.863 92 T HN 0.091 8.230 8.240 -0.011 0.094 0.436 93 E N 1.438 121.648 120.200 0.017 0.000 2.077 93 E HA -0.271 4.090 4.350 0.018 0.000 0.193 93 E C 2.459 179.084 176.600 0.042 0.000 0.989 93 E CA 2.878 59.290 56.400 0.020 0.000 0.800 93 E CB -0.515 29.189 29.700 0.007 0.000 0.746 93 E HN -0.598 7.688 8.360 0.008 0.078 0.452 94 L N -0.652 120.602 121.223 0.052 0.000 2.046 94 L HA -0.335 4.047 4.340 0.068 0.000 0.208 94 L C 2.766 179.813 176.870 0.294 0.000 1.077 94 L CA 3.112 58.021 54.840 0.116 0.000 0.747 94 L CB -0.150 41.967 42.059 0.097 0.000 0.896 94 L HN 0.123 8.298 8.230 0.026 0.071 0.432 95 I N 0.045 120.737 120.570 0.202 0.000 2.226 95 I HA -0.529 3.809 4.170 0.279 0.000 0.245 95 I C 2.196 178.460 176.117 0.244 0.000 1.100 95 I CA 4.153 65.590 61.300 0.228 0.000 1.374 95 I CB -0.102 37.954 38.000 0.093 0.000 1.057 95 I HN 0.429 8.699 8.210 0.100 0.000 0.413 96 E N 0.635 120.912 120.200 0.128 0.000 2.118 96 E HA -0.329 4.045 4.350 0.041 0.000 0.195 96 E C 2.434 179.065 176.600 0.052 0.000 0.992 96 E CA 3.155 59.593 56.400 0.062 0.000 0.804 96 E CB -0.170 29.543 29.700 0.021 0.000 0.741 96 E HN -0.361 8.058 8.360 0.099 0.000 0.458 97 L N -1.964 119.289 121.223 0.050 0.000 2.046 97 L HA -0.442 3.875 4.340 -0.038 0.000 0.208 97 L C 2.336 179.178 176.870 -0.048 0.000 1.077 97 L CA 3.223 58.041 54.840 -0.036 0.000 0.747 97 L CB -0.278 41.717 42.059 -0.108 0.000 0.896 97 L HN -0.371 7.810 8.230 0.074 0.093 0.432 98 H N -2.134 116.986 119.070 0.083 0.000 2.387 98 H HA -0.387 4.235 4.556 0.110 0.000 0.299 98 H C 1.322 176.791 175.328 0.235 0.000 1.099 98 H CA 3.730 59.871 56.048 0.155 0.000 1.315 98 H CB -0.310 29.565 29.762 0.187 0.000 1.380 98 H HN -0.495 7.846 8.280 0.247 0.087 0.513 99 E N -2.001 118.357 120.200 0.264 0.000 2.077 99 E HA -0.279 3.849 4.350 -0.370 0.000 0.193 99 E C 1.921 178.455 176.600 -0.111 0.000 0.989 99 E CA 2.455 58.754 56.400 -0.168 0.000 0.800 99 E CB 0.375 29.808 29.700 -0.444 0.000 0.746 99 E HN -0.555 7.865 8.360 0.259 0.095 0.452 100 K N -1.379 118.990 120.400 -0.052 0.000 2.148 100 K HA -0.241 4.039 4.320 -0.068 0.000 0.204 100 K C 2.034 178.624 176.600 -0.016 0.000 1.050 100 K CA 2.344 58.602 56.287 -0.047 0.000 0.942 100 K CB 0.026 32.500 32.500 -0.043 0.000 0.724 100 K HN -0.434 7.718 8.250 -0.027 0.082 0.446 101 L N -3.253 117.976 121.223 0.010 0.000 2.675 101 L HA -0.148 4.192 4.340 -0.001 0.000 0.239 101 L C -0.437 176.473 176.870 0.067 0.000 1.151 101 L CA 0.237 55.089 54.840 0.020 0.000 0.905 101 L CB -0.816 41.239 42.059 -0.006 0.000 1.057 101 L HN -0.151 7.971 8.230 0.018 0.118 0.435 102 K N -5.288 115.161 120.400 0.082 0.000 7.500 102 K HA -0.465 3.899 4.320 0.074 0.000 0.206 102 K C -0.760 175.992 176.600 0.253 0.000 1.458 102 K CA 1.412 57.766 56.287 0.111 0.000 0.905 102 K CB -1.455 31.091 32.500 0.076 0.000 0.488 102 K HN -0.483 7.684 8.250 0.049 0.112 0.528 103 A N 0.000 122.944 122.820 0.206 0.000 2.254 103 A HA 0.000 4.389 4.320 0.116 0.000 0.244 103 A CA 0.000 52.157 52.037 0.199 0.000 0.836 103 A CB 0.000 19.084 19.000 0.140 0.000 0.831 103 A HN 0.000 8.231 8.150 0.135 0.000 0.486