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 1rhw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSDRKAVIKN ADMSEEMQQD AVDCATQALE KYNIEKDIAA YIKKEFDKKY DATA SEQUENCE NPTWHCIVGR NFGSYVTHET RHFIYFYLGQ 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 4.483 4.480 0.006 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 S N 2.281 117.985 115.700 0.008 0.000 3.170 2 S HA 0.109 4.584 4.470 0.008 0.000 0.257 2 S C -1.145 173.462 174.600 0.011 0.000 1.284 2 S CA -0.222 57.983 58.200 0.008 0.000 0.973 2 S CB -0.079 63.125 63.200 0.006 0.000 1.330 2 S HN 0.036 8.350 8.310 0.007 0.000 0.493 3 D N 4.458 124.867 120.400 0.014 0.000 2.174 3 D HA 0.025 4.676 4.640 0.019 0.000 0.245 3 D C 0.075 176.386 176.300 0.019 0.000 1.301 3 D CA 0.859 54.870 54.000 0.019 0.000 0.959 3 D CB 0.834 41.648 40.800 0.024 0.000 1.231 3 D HN -0.055 8.323 8.370 0.014 0.000 0.535 4 R N -1.433 119.082 120.500 0.025 0.000 4.512 4 R HA 0.238 4.588 4.340 0.017 0.000 0.113 4 R C -0.541 175.776 176.300 0.028 0.000 1.445 4 R CA -0.022 56.091 56.100 0.023 0.000 1.001 4 R CB 0.906 31.219 30.300 0.022 0.000 1.175 4 R HN 0.058 8.347 8.270 0.032 0.000 0.408 5 K N -2.106 118.318 120.400 0.041 0.000 2.614 5 K HA 0.073 4.422 4.320 0.047 0.000 0.292 5 K C -2.114 174.534 176.600 0.078 0.000 0.786 5 K CA -0.608 55.708 56.287 0.049 0.000 0.624 5 K CB 0.931 33.451 32.500 0.034 0.000 1.281 5 K HN -0.353 7.924 8.250 0.046 0.000 0.356 6 A N 1.862 124.735 122.820 0.088 0.000 2.563 6 A HA -0.137 4.276 4.320 0.155 0.000 0.256 6 A C 0.421 178.100 177.584 0.158 0.000 1.056 6 A CA 0.847 52.968 52.037 0.141 0.000 0.775 6 A CB -0.138 18.958 19.000 0.160 0.000 0.973 6 A HN 0.163 8.355 8.150 0.069 0.000 0.516 7 V N 3.970 124.004 119.914 0.200 0.000 3.319 7 V HA -0.100 4.080 4.120 0.100 0.000 0.303 7 V C -0.375 175.833 176.094 0.190 0.000 1.094 7 V CA 0.375 62.768 62.300 0.155 0.000 1.106 7 V CB 1.149 33.051 31.823 0.131 0.000 1.099 7 V HN 0.132 8.475 8.190 0.254 0.000 0.476 8 I N 2.416 123.048 120.570 0.103 0.000 2.534 8 I HA 0.099 4.406 4.170 0.228 0.000 0.288 8 I C -1.219 174.908 176.117 0.017 0.000 1.077 8 I CA -0.533 60.823 61.300 0.093 0.000 1.051 8 I CB 2.434 40.433 38.000 -0.001 0.000 1.234 8 I HN 0.197 8.442 8.210 0.058 0.000 0.425 9 K N 6.556 126.931 120.400 -0.042 0.000 2.079 9 K HA 0.100 4.379 4.320 -0.070 0.000 0.214 9 K C -0.292 176.300 176.600 -0.013 0.000 1.024 9 K CA 1.256 57.476 56.287 -0.113 0.000 0.948 9 K CB 0.770 33.035 32.500 -0.391 0.000 0.830 9 K HN 0.045 8.276 8.250 -0.032 0.000 0.452 10 N N -2.036 116.693 118.700 0.048 0.000 2.361 10 N HA 0.115 4.904 4.740 0.082 0.000 0.302 10 N C -1.534 174.070 175.510 0.156 0.000 1.074 10 N CA -0.648 52.487 53.050 0.142 0.000 0.850 10 N CB 1.915 40.568 38.487 0.275 0.000 1.228 10 N HN -0.235 8.141 8.380 -0.007 0.000 0.491 11 A N 2.481 125.336 122.820 0.059 0.000 1.704 11 A HA 0.159 4.505 4.320 0.043 0.000 0.211 11 A C -2.015 175.476 177.584 -0.155 0.000 1.792 11 A CA 0.248 52.274 52.037 -0.019 0.000 1.264 11 A CB 1.488 20.451 19.000 -0.063 0.000 1.235 11 A HN 0.364 8.531 8.150 0.028 0.000 0.440 12 D N -1.037 119.288 120.400 -0.125 0.000 3.003 12 D HA -0.289 4.283 4.640 -0.114 0.000 0.223 12 D C -1.340 174.792 176.300 -0.280 0.000 1.204 12 D CA 1.561 55.455 54.000 -0.176 0.000 0.828 12 D CB -1.054 39.633 40.800 -0.188 0.000 0.918 12 D HN 0.179 8.508 8.370 -0.069 0.000 0.401 13 M N -1.858 117.619 119.600 -0.205 0.000 3.472 13 M HA 0.113 4.435 4.480 -0.263 0.000 0.293 13 M C -1.805 174.426 176.300 -0.115 0.000 1.316 13 M CA -0.476 54.689 55.300 -0.224 0.000 0.857 13 M CB 2.880 35.310 32.600 -0.284 0.000 1.708 13 M HN -0.558 7.647 8.290 -0.142 0.000 0.505 14 S N 0.321 115.975 115.700 -0.076 0.000 2.537 14 S HA 0.185 4.636 4.470 -0.033 0.000 0.275 14 S C 1.000 175.589 174.600 -0.019 0.000 1.272 14 S CA -1.310 56.873 58.200 -0.028 0.000 1.050 14 S CB 1.190 64.396 63.200 0.009 0.000 0.961 14 S HN 0.245 8.508 8.310 -0.079 0.000 0.496 15 E N 7.779 127.969 120.200 -0.018 0.000 2.284 15 E HA -0.368 3.962 4.350 -0.033 0.000 0.200 15 E C 1.391 177.992 176.600 0.002 0.000 1.008 15 E CA 3.202 59.592 56.400 -0.017 0.000 0.829 15 E CB 0.053 29.744 29.700 -0.016 0.000 0.744 15 E HN 0.721 9.070 8.360 -0.018 0.000 0.491 16 E N -0.516 119.697 120.200 0.023 0.000 2.012 16 E HA -0.294 4.078 4.350 0.036 0.000 0.197 16 E C 2.283 178.928 176.600 0.076 0.000 1.007 16 E CA 2.790 59.219 56.400 0.049 0.000 0.816 16 E CB -0.519 29.222 29.700 0.068 0.000 0.762 16 E HN -0.640 7.685 8.360 0.021 0.047 0.451 17 M N -2.080 117.582 119.600 0.103 0.000 2.288 17 M HA -0.033 4.569 4.480 0.204 0.000 0.266 17 M C 2.467 178.818 176.300 0.085 0.000 1.072 17 M CA 1.159 56.550 55.300 0.151 0.000 1.132 17 M CB -1.369 31.355 32.600 0.205 0.000 1.386 17 M HN -0.616 7.728 8.290 0.091 0.000 0.432 18 Q N 0.791 120.597 119.800 0.011 0.000 2.046 18 Q HA -0.381 3.919 4.340 -0.066 0.000 0.200 18 Q C 2.177 178.136 176.000 -0.067 0.000 0.975 18 Q CA 4.383 60.154 55.803 -0.054 0.000 0.836 18 Q CB -0.007 28.682 28.738 -0.082 0.000 0.896 18 Q HN 0.885 9.047 8.270 0.005 0.111 0.428 19 Q N -0.724 119.054 119.800 -0.037 0.000 2.049 19 Q HA -0.240 4.057 4.340 -0.071 0.000 0.198 19 Q C 2.460 178.445 176.000 -0.026 0.000 0.971 19 Q CA 2.859 58.637 55.803 -0.042 0.000 0.833 19 Q CB -0.460 28.262 28.738 -0.026 0.000 0.896 19 Q HN 0.050 8.157 8.270 -0.018 0.153 0.434 20 D N -0.579 119.826 120.400 0.010 0.000 2.097 20 D HA -0.261 4.359 4.640 -0.033 0.000 0.195 20 D C 1.479 177.782 176.300 0.004 0.000 0.989 20 D CA 3.275 57.275 54.000 0.001 0.000 0.827 20 D CB 0.074 40.894 40.800 0.034 0.000 0.966 20 D HN -0.373 8.015 8.370 0.030 0.000 0.456 21 A N 0.138 123.048 122.820 0.150 0.000 1.835 21 A HA -0.327 4.164 4.320 0.284 0.000 0.215 21 A C 1.727 179.350 177.584 0.065 0.000 1.199 21 A CA 3.256 55.455 52.037 0.270 0.000 0.615 21 A CB -0.510 18.699 19.000 0.348 0.000 0.838 21 A HN 0.356 8.471 8.150 0.165 0.133 0.444 22 V N -1.267 118.591 119.914 -0.093 0.000 2.546 22 V HA -0.449 3.481 4.120 -0.317 0.000 0.254 22 V C 1.463 177.532 176.094 -0.041 0.000 1.076 22 V CA 2.889 65.054 62.300 -0.225 0.000 1.087 22 V CB -0.815 30.772 31.823 -0.392 0.000 0.674 22 V HN 0.188 8.195 8.190 -0.119 0.112 0.470 23 D N 0.956 121.336 120.400 -0.033 0.000 2.077 23 D HA -0.194 4.436 4.640 -0.017 0.000 0.193 23 D C 2.405 178.708 176.300 0.006 0.000 0.989 23 D CA 3.851 57.839 54.000 -0.021 0.000 0.831 23 D CB -0.586 40.189 40.800 -0.042 0.000 0.979 23 D HN 0.093 8.202 8.370 -0.041 0.237 0.449 24 C N -0.982 118.309 119.300 -0.015 0.000 2.410 24 C HA -0.356 4.144 4.460 0.067 0.000 0.281 24 C C 2.031 177.113 174.990 0.154 0.000 1.318 24 C CA 4.657 63.706 59.018 0.051 0.000 1.776 24 C CB -0.836 26.850 27.740 -0.090 0.000 1.942 24 C HN -0.223 7.963 8.230 -0.073 0.000 0.508 25 A N 1.380 124.297 122.820 0.162 0.000 1.821 25 A HA -0.324 4.163 4.320 0.278 0.000 0.215 25 A C 1.271 178.969 177.584 0.190 0.000 1.214 25 A CA 3.371 55.572 52.037 0.273 0.000 0.608 25 A CB -1.372 17.943 19.000 0.525 0.000 0.862 25 A HN 0.515 8.613 8.150 0.118 0.123 0.448 26 T N -0.320 114.340 114.554 0.177 0.000 2.635 26 T HA -0.550 3.870 4.350 0.116 0.000 0.267 26 T C 2.423 177.143 174.700 0.033 0.000 1.040 26 T CA 4.361 66.524 62.100 0.105 0.000 1.156 26 T CB -0.157 68.761 68.868 0.083 0.000 0.863 26 T HN 0.090 8.336 8.240 0.182 0.103 0.430 27 Q N -0.806 119.003 119.800 0.014 0.000 2.077 27 Q HA -0.350 3.964 4.340 -0.042 0.000 0.206 27 Q C 2.023 177.963 176.000 -0.100 0.000 0.989 27 Q CA 3.159 58.939 55.803 -0.037 0.000 0.853 27 Q CB -0.238 28.482 28.738 -0.031 0.000 0.907 27 Q HN 0.124 8.412 8.270 0.030 0.000 0.418 28 A N -1.542 121.218 122.820 -0.101 0.000 1.873 28 A HA -0.233 3.758 4.320 -0.548 0.000 0.218 28 A C 1.807 179.316 177.584 -0.125 0.000 1.193 28 A CA 2.647 54.523 52.037 -0.268 0.000 0.629 28 A CB -0.430 18.463 19.000 -0.178 0.000 0.826 28 A HN -0.046 7.903 8.150 -0.002 0.200 0.447 29 L N -2.576 118.625 121.223 -0.037 0.000 2.201 29 L HA -0.244 4.097 4.340 0.002 0.000 0.212 29 L C 1.359 178.204 176.870 -0.041 0.000 1.105 29 L CA 2.618 57.447 54.840 -0.019 0.000 0.775 29 L CB 0.187 42.237 42.059 -0.015 0.000 0.913 29 L HN -0.103 8.126 8.230 -0.002 0.000 0.440 30 E N -3.775 116.389 120.200 -0.059 0.000 2.502 30 E HA -0.134 4.186 4.350 -0.050 0.000 0.194 30 E C 0.115 176.648 176.600 -0.111 0.000 1.062 30 E CA 1.438 57.798 56.400 -0.067 0.000 0.867 30 E CB 0.235 29.905 29.700 -0.051 0.000 0.888 30 E HN -0.140 7.936 8.360 -0.058 0.249 0.510 31 K N -2.606 117.693 120.400 -0.168 0.000 2.485 31 K HA 0.024 4.210 4.320 -0.222 0.000 0.200 31 K C -0.187 176.224 176.600 -0.315 0.000 1.352 31 K CA 0.712 56.828 56.287 -0.285 0.000 0.953 31 K CB 2.825 35.073 32.500 -0.419 0.000 1.387 31 K HN -0.326 7.616 8.250 -0.152 0.217 0.512 32 Y N -0.794 119.402 120.300 -0.173 0.000 2.488 32 Y HA 0.178 4.660 4.550 -0.113 0.000 0.325 32 Y C -1.029 174.814 175.900 -0.095 0.000 1.204 32 Y CA -0.724 57.293 58.100 -0.138 0.000 1.229 32 Y CB 1.466 39.815 38.460 -0.184 0.000 1.274 32 Y HN 0.268 8.363 8.280 -0.091 0.131 0.493 33 N N -1.240 117.553 118.700 0.156 0.000 2.382 33 N HA -0.030 4.731 4.740 0.035 0.000 0.200 33 N C -0.307 175.221 175.510 0.029 0.000 1.122 33 N CA 0.045 53.130 53.050 0.058 0.000 0.870 33 N CB 0.910 39.422 38.487 0.041 0.000 1.176 33 N HN 0.218 8.734 8.380 0.228 0.000 0.474 34 I N 2.070 122.651 120.570 0.018 0.000 2.349 34 I HA -0.131 4.028 4.170 -0.018 0.000 0.302 34 I C 0.091 176.173 176.117 -0.058 0.000 1.180 34 I CA -0.151 61.128 61.300 -0.035 0.000 1.405 34 I CB -1.469 36.491 38.000 -0.068 0.000 1.474 34 I HN -0.213 8.029 8.210 0.053 0.000 0.632 35 E N 8.052 128.235 120.200 -0.028 0.000 2.113 35 E HA -0.564 3.773 4.350 -0.022 0.000 0.210 35 E C 1.652 178.234 176.600 -0.030 0.000 1.040 35 E CA 4.331 60.717 56.400 -0.024 0.000 0.847 35 E CB -0.435 29.258 29.700 -0.012 0.000 0.755 35 E HN -0.212 8.139 8.360 -0.016 0.000 0.459 36 K N -2.715 117.668 120.400 -0.029 0.000 2.059 36 K HA -0.382 3.936 4.320 -0.004 0.000 0.212 36 K C 1.787 178.353 176.600 -0.056 0.000 1.050 36 K CA 3.285 59.556 56.287 -0.026 0.000 0.927 36 K CB -0.776 31.711 32.500 -0.023 0.000 0.714 36 K HN 0.116 8.362 8.250 -0.023 -0.010 0.447 37 D N -1.141 119.185 120.400 -0.124 0.000 2.224 37 D HA -0.133 4.412 4.640 -0.158 0.000 0.205 37 D C 2.564 178.737 176.300 -0.213 0.000 0.965 37 D CA 2.587 56.449 54.000 -0.231 0.000 0.852 37 D CB 0.065 40.593 40.800 -0.452 0.000 0.947 37 D HN -0.045 8.146 8.370 -0.127 0.103 0.494 38 I N 1.144 121.633 120.570 -0.135 0.000 2.113 38 I HA -0.617 3.533 4.170 -0.033 0.000 0.238 38 I C 1.845 178.020 176.117 0.096 0.000 1.070 38 I CA 4.055 65.345 61.300 -0.017 0.000 1.332 38 I CB -0.302 37.698 38.000 0.000 0.000 1.044 38 I HN 0.127 8.006 8.210 -0.114 0.263 0.402 39 A N -0.996 121.857 122.820 0.054 0.000 1.933 39 A HA -0.411 3.972 4.320 0.105 0.000 0.218 39 A C 1.389 179.024 177.584 0.085 0.000 1.175 39 A CA 3.070 55.153 52.037 0.076 0.000 0.628 39 A CB -0.870 18.157 19.000 0.045 0.000 0.814 39 A HN 0.617 8.676 8.150 0.018 0.101 0.444 40 A N -1.288 121.563 122.820 0.051 0.000 1.969 40 A HA -0.205 4.139 4.320 0.040 0.000 0.218 40 A C 1.521 179.139 177.584 0.055 0.000 1.169 40 A CA 2.542 54.601 52.037 0.037 0.000 0.635 40 A CB -0.383 18.616 19.000 -0.001 0.000 0.810 40 A HN -0.028 8.067 8.150 0.021 0.067 0.445 41 Y N -0.428 119.835 120.300 -0.060 0.000 2.337 41 Y HA -0.281 4.245 4.550 -0.040 0.000 0.293 41 Y C 1.340 177.220 175.900 -0.033 0.000 1.123 41 Y CA 3.224 61.301 58.100 -0.038 0.000 1.201 41 Y CB 0.078 38.536 38.460 -0.004 0.000 1.011 41 Y HN -0.159 7.999 8.280 0.184 0.233 0.545 42 I N 0.425 121.098 120.570 0.171 0.000 2.133 42 I HA -0.679 3.454 4.170 -0.061 0.000 0.238 42 I C 1.645 177.731 176.117 -0.051 0.000 1.074 42 I CA 4.739 66.073 61.300 0.058 0.000 1.342 42 I CB -0.251 37.874 38.000 0.209 0.000 1.053 42 I HN 0.124 8.397 8.210 0.268 0.098 0.404 43 K N -0.151 120.265 120.400 0.027 0.000 2.026 43 K HA -0.386 3.937 4.320 0.005 0.000 0.208 43 K C 1.856 178.431 176.600 -0.043 0.000 1.048 43 K CA 3.433 59.737 56.287 0.028 0.000 0.929 43 K CB -0.371 32.193 32.500 0.107 0.000 0.713 43 K HN -0.010 8.282 8.250 0.071 0.000 0.439 44 K N -0.833 119.532 120.400 -0.059 0.000 2.063 44 K HA -0.317 4.198 4.320 -0.015 -0.205 0.208 44 K C 2.714 179.198 176.600 -0.193 0.000 1.048 44 K CA 3.279 59.516 56.287 -0.084 0.000 0.928 44 K CB -0.328 32.129 32.500 -0.072 0.000 0.713 44 K HN -0.123 7.993 8.250 -0.038 0.112 0.442 45 E N -0.381 119.594 120.200 -0.375 0.000 2.058 45 E HA -0.308 3.753 4.350 -0.482 0.000 0.194 45 E C 2.315 178.650 176.600 -0.443 0.000 0.997 45 E CA 2.752 58.829 56.400 -0.538 0.000 0.801 45 E CB -0.455 28.728 29.700 -0.862 0.000 0.746 45 E HN 0.019 7.927 8.360 -0.407 0.207 0.450 46 F N -1.299 118.370 119.950 -0.468 0.000 2.059 46 F HA -0.302 3.861 4.527 -0.607 0.000 0.289 46 F C 1.527 177.126 175.800 -0.335 0.000 1.128 46 F CA 2.516 60.154 58.000 -0.604 0.000 1.181 46 F CB 0.236 38.606 39.000 -1.049 0.000 1.012 46 F HN -0.188 7.920 8.300 -0.320 0.000 0.473 47 D N -1.810 118.513 120.400 -0.130 0.000 2.244 47 D HA -0.497 4.520 4.640 0.629 0.000 0.197 47 D C 2.651 179.066 176.300 0.191 0.000 1.006 47 D CA 2.929 57.091 54.000 0.269 0.000 0.888 47 D CB -0.520 40.477 40.800 0.329 0.000 0.912 47 D HN 0.247 8.336 8.370 -0.328 0.084 0.452 48 K N 1.734 122.169 120.400 0.058 0.000 1.988 48 K HA -0.336 4.002 4.320 0.030 0.000 0.231 48 K C 0.954 177.605 176.600 0.085 0.000 1.044 48 K CA 2.452 58.757 56.287 0.030 0.000 1.013 48 K CB 0.071 32.536 32.500 -0.058 0.000 0.736 48 K HN -0.167 7.952 8.250 -0.023 0.117 0.446 49 K N -1.975 118.487 120.400 0.103 0.000 2.954 49 K HA 0.122 4.526 4.320 0.141 0.000 0.171 49 K C -1.558 175.215 176.600 0.289 0.000 1.079 49 K CA -0.454 55.921 56.287 0.146 0.000 0.908 49 K CB -0.186 32.362 32.500 0.081 0.000 1.142 49 K HN -0.241 8.047 8.250 0.065 0.000 0.613 50 Y N 2.318 122.710 120.300 0.153 0.000 3.324 50 Y HA 0.059 4.705 4.550 0.159 0.000 0.187 50 Y C -1.828 174.231 175.900 0.265 0.000 0.920 50 Y CA 0.728 58.957 58.100 0.214 0.000 1.710 50 Y CB 2.398 41.011 38.460 0.255 0.000 1.461 50 Y HN -0.564 7.942 8.280 0.377 0.000 0.360 51 N N -1.709 117.306 118.700 0.524 0.000 3.409 51 N HA 0.253 5.045 4.740 0.087 0.000 0.169 51 N C -3.100 172.532 175.510 0.203 0.000 1.443 51 N CA -1.291 51.890 53.050 0.218 0.000 0.933 51 N CB 0.936 39.372 38.487 -0.085 0.000 1.669 51 N HN -0.202 8.701 8.380 0.872 0.000 0.640 52 P HA 0.130 4.723 4.420 0.289 0.000 0.276 52 P C -0.791 176.471 177.300 -0.063 0.000 1.244 52 P CA -0.672 62.528 63.100 0.166 0.000 0.801 52 P CB 0.837 32.654 31.700 0.194 0.000 1.006 53 T N 0.086 114.575 114.554 -0.108 0.000 2.928 53 T HA 0.189 4.633 4.350 0.157 0.000 0.284 53 T C -1.055 173.455 174.700 -0.316 0.000 1.008 53 T CA -1.488 60.597 62.100 -0.025 0.000 1.057 53 T CB 1.496 70.416 68.868 0.087 0.000 1.018 53 T HN 0.031 8.193 8.240 -0.130 0.000 0.493 54 W N 2.168 123.325 121.300 -0.237 0.000 2.512 54 W HA 0.123 4.477 4.660 -0.511 0.000 0.335 54 W C -0.832 175.470 176.519 -0.362 0.000 1.088 54 W CA -0.682 56.450 57.345 -0.355 0.000 1.236 54 W CB 2.020 31.404 29.460 -0.127 0.000 1.307 54 W HN 0.020 8.425 8.180 0.375 0.000 0.567 55 H N 1.050 119.880 119.070 -0.401 0.000 2.727 55 H HA 0.390 4.763 4.556 -0.304 0.000 0.330 55 H C -1.048 173.798 175.328 -0.803 0.000 0.986 55 H CA -1.179 54.450 56.048 -0.698 0.000 1.251 55 H CB 2.322 31.508 29.762 -0.961 0.000 1.493 55 H HN 1.133 8.871 8.280 -0.712 0.114 0.515 56 C N 1.604 120.831 119.300 -0.121 0.000 2.529 56 C HA 0.811 5.445 4.460 0.043 -0.148 0.329 56 C C -1.769 173.265 174.990 0.073 0.000 1.194 56 C CA -3.089 55.938 59.018 0.014 0.000 1.779 56 C CB 3.264 31.043 27.740 0.065 0.000 2.322 56 C HN 0.560 8.780 8.230 -0.016 0.000 0.500 57 I N 1.130 121.733 120.570 0.056 0.000 2.769 57 I HA 0.345 4.575 4.170 0.101 0.000 0.298 57 I C -1.810 174.349 176.117 0.071 0.000 1.128 57 I CA -1.471 59.873 61.300 0.074 0.000 1.031 57 I CB 4.248 42.325 38.000 0.129 0.000 1.235 57 I HN 0.797 8.893 8.210 -0.016 0.105 0.423 58 V N 4.892 124.914 119.914 0.180 0.000 2.380 58 V HA 0.300 4.612 4.120 0.321 0.000 0.272 58 V C -1.157 175.087 176.094 0.249 0.000 1.011 58 V CA -0.267 62.171 62.300 0.229 0.000 0.826 58 V CB 0.312 32.202 31.823 0.111 0.000 1.040 58 V HN 0.372 8.658 8.190 0.160 0.000 0.441 59 G N 5.949 114.963 108.800 0.357 0.000 2.543 59 G HA2 0.276 4.292 3.960 0.093 0.000 0.202 59 G HA3 0.276 4.277 3.960 0.067 0.000 0.202 59 G C -0.563 174.327 174.900 -0.018 0.000 1.897 59 G CA 0.778 45.945 45.100 0.112 0.000 0.726 59 G HN 0.069 8.767 8.290 0.680 0.000 0.804 60 R N -3.465 116.857 120.500 -0.296 0.000 3.054 60 R HA 0.082 4.394 4.340 -0.046 0.000 0.112 60 R C -2.079 173.922 176.300 -0.498 0.000 0.821 60 R CA 0.442 56.400 56.100 -0.237 0.000 2.011 60 R CB 2.115 32.337 30.300 -0.130 0.000 1.632 60 R HN 0.019 7.922 8.270 -0.610 0.000 0.493 61 N N -1.984 116.181 118.700 -0.890 0.000 2.331 61 N HA 0.125 4.348 4.740 -0.862 0.000 0.280 61 N C -1.595 173.188 175.510 -1.211 0.000 1.155 61 N CA -1.028 51.476 53.050 -0.910 0.000 0.822 61 N CB 1.897 40.181 38.487 -0.339 0.000 1.619 61 N HN -0.494 7.396 8.380 -0.818 0.000 0.476 62 F N 0.742 120.451 119.950 -0.402 0.000 2.771 62 F HA 0.183 4.591 4.527 -0.199 0.000 0.365 62 F C -0.259 175.419 175.800 -0.204 0.000 1.169 62 F CA -0.508 57.299 58.000 -0.321 0.000 1.093 62 F CB 1.371 40.102 39.000 -0.448 0.000 1.363 62 F HN 0.336 8.199 8.300 -0.727 0.000 0.496 63 G N 1.919 110.726 108.800 0.011 0.000 2.788 63 G HA2 0.279 4.286 3.960 0.078 0.000 0.327 63 G HA3 0.279 4.259 3.960 0.033 0.000 0.327 63 G C -1.001 173.926 174.900 0.045 0.000 1.249 63 G CA -0.003 45.124 45.100 0.044 0.000 1.063 63 G HN 0.225 8.505 8.290 -0.017 0.000 0.497 64 S N 4.221 119.958 115.700 0.061 0.000 4.640 64 S HA -0.005 4.483 4.470 0.029 0.000 0.157 64 S C -0.259 174.399 174.600 0.097 0.000 0.963 64 S CA -0.164 58.056 58.200 0.033 0.000 1.235 64 S CB 0.481 63.663 63.200 -0.030 0.000 1.848 64 S HN 0.212 8.570 8.310 0.081 0.000 0.751 65 Y N 0.646 120.865 120.300 -0.136 0.000 2.709 65 Y HA -0.376 4.000 4.550 -0.290 0.000 0.481 65 Y C -0.431 175.396 175.900 -0.121 0.000 1.059 65 Y CA 1.743 59.748 58.100 -0.158 0.000 3.016 65 Y CB -1.087 37.340 38.460 -0.056 0.000 1.024 65 Y HN -0.189 8.067 8.280 -0.040 0.000 0.589 66 V N 3.499 122.962 119.914 -0.753 0.000 2.670 66 V HA -0.000 3.523 4.120 -0.994 0.000 0.344 66 V C -0.488 175.404 176.094 -0.337 0.000 1.648 66 V CA 1.227 63.070 62.300 -0.761 0.000 1.673 66 V CB -2.019 29.494 31.823 -0.517 0.000 1.382 66 V HN 0.047 8.150 8.190 -0.112 0.020 0.503 67 T N 2.897 117.269 114.554 -0.303 0.000 3.714 67 T HA 0.010 4.211 4.350 -0.248 0.000 0.244 67 T C -0.171 174.339 174.700 -0.317 0.000 0.900 67 T CA 0.620 62.573 62.100 -0.246 0.000 1.114 67 T CB 1.540 70.320 68.868 -0.146 0.000 1.072 67 T HN -0.002 7.950 8.240 -0.339 0.085 0.379 68 H N 1.966 120.908 119.070 -0.213 0.000 2.507 68 H HA 0.149 4.614 4.556 -0.151 0.000 0.281 68 H C -0.716 174.458 175.328 -0.257 0.000 1.160 68 H CA -1.312 54.611 56.048 -0.209 0.000 0.981 68 H CB 0.278 29.905 29.762 -0.224 0.000 1.665 68 H HN -0.120 8.093 8.280 -0.111 0.000 0.554 69 E N 0.572 120.662 120.200 -0.184 0.000 2.598 69 E HA -0.304 3.918 4.350 -0.302 -0.054 0.273 69 E C -0.940 175.598 176.600 -0.104 0.000 1.029 69 E CA 0.818 57.098 56.400 -0.201 0.000 0.985 69 E CB 0.318 29.916 29.700 -0.170 0.000 0.988 69 E HN -0.099 8.060 8.360 -0.229 0.064 0.460 70 T N -2.793 111.710 114.554 -0.084 0.000 2.544 70 T HA 0.237 4.629 4.350 0.070 0.000 0.244 70 T C -0.743 174.080 174.700 0.205 0.000 0.829 70 T CA -1.382 60.765 62.100 0.079 0.000 1.210 70 T CB 1.536 70.507 68.868 0.171 0.000 1.487 70 T HN -0.284 7.865 8.240 -0.153 0.000 0.488 71 R N -1.725 118.936 120.500 0.268 0.000 2.196 71 R HA 0.297 4.786 4.340 0.248 0.000 0.186 71 R C -0.399 176.202 176.300 0.502 0.000 1.163 71 R CA 0.560 56.810 56.100 0.250 0.000 1.146 71 R CB 2.145 32.417 30.300 -0.046 0.000 1.113 71 R HN -0.140 8.279 8.270 0.248 0.000 0.513 72 H N -0.759 118.388 119.070 0.129 0.000 2.658 72 H HA 0.352 4.825 4.556 -0.139 0.000 0.337 72 H C -1.732 173.803 175.328 0.345 0.000 1.009 72 H CA -0.951 55.143 56.048 0.077 0.000 1.231 72 H CB 1.690 31.492 29.762 0.066 0.000 1.508 72 H HN -0.185 8.205 8.280 0.183 0.000 0.517 73 F N -0.172 119.925 119.950 0.245 0.000 2.643 73 F HA 0.830 5.644 4.527 0.388 -0.054 0.314 73 F C -2.312 173.633 175.800 0.241 0.000 1.096 73 F CA -2.821 55.359 58.000 0.301 0.000 0.953 73 F CB 3.586 42.761 39.000 0.291 0.000 1.345 73 F HN 0.284 8.060 8.300 -0.873 0.000 0.468 74 I N -1.212 119.636 120.570 0.464 0.000 2.690 74 I HA 0.264 4.732 4.170 0.319 -0.106 0.286 74 I C -3.158 173.342 176.117 0.637 0.000 1.313 74 I CA -0.013 61.530 61.300 0.405 0.000 1.070 74 I CB 3.653 41.785 38.000 0.222 0.000 1.323 74 I HN 0.850 9.290 8.210 0.551 0.101 0.432 75 Y N 10.629 131.200 120.300 0.452 0.000 2.334 75 Y HA 1.036 5.976 4.550 0.271 -0.227 0.336 75 Y C -2.628 173.590 175.900 0.531 0.000 0.960 75 Y CA -3.842 54.500 58.100 0.403 0.000 1.164 75 Y CB 1.577 40.236 38.460 0.332 0.000 1.155 75 Y HN 0.565 9.081 8.280 0.565 0.104 0.478 76 F N 3.200 123.224 119.950 0.123 0.000 2.754 76 F HA 0.619 4.970 4.527 -0.294 0.000 0.320 76 F C -3.107 172.808 175.800 0.192 0.000 1.156 76 F CA -3.199 54.784 58.000 -0.028 0.000 0.950 76 F CB 2.202 41.231 39.000 0.049 0.000 1.388 76 F HN 0.580 8.915 8.300 0.058 0.000 0.485 77 Y N 0.115 120.464 120.300 0.081 0.000 2.353 77 Y HA 0.497 5.213 4.550 0.006 -0.162 0.340 77 Y C -1.252 174.702 175.900 0.090 0.000 0.972 77 Y CA -1.034 57.090 58.100 0.041 0.000 1.157 77 Y CB 1.212 39.705 38.460 0.054 0.000 1.157 77 Y HN -0.334 8.194 8.280 0.413 0.000 0.495 78 L N 7.789 128.860 121.223 -0.253 0.000 2.257 78 L HA 0.192 4.559 4.340 0.045 0.000 0.290 78 L C 0.259 176.953 176.870 -0.293 0.000 1.044 78 L CA -1.724 53.027 54.840 -0.148 0.000 0.810 78 L CB 1.494 43.487 42.059 -0.110 0.000 1.193 78 L HN 0.324 8.341 8.230 -0.355 0.000 0.425 79 G N 6.651 115.357 108.800 -0.156 0.000 4.862 79 G HA2 -0.482 3.446 3.960 -0.054 0.000 0.344 79 G HA3 -0.482 3.401 3.960 -0.129 0.000 0.344 79 G C -0.295 174.457 174.900 -0.247 0.000 1.365 79 G CA 1.859 46.873 45.100 -0.143 0.000 1.066 79 G HN 0.517 8.783 8.290 -0.040 0.000 0.808 80 Q N 2.968 122.509 119.800 -0.432 0.000 2.013 80 Q HA 0.255 4.397 4.340 -0.331 0.000 0.233 80 Q C -1.452 174.177 176.000 -0.618 0.000 0.834 80 Q CA -0.686 54.868 55.803 -0.414 0.000 1.040 80 Q CB 1.976 30.698 28.738 -0.026 0.000 1.248 80 Q HN -0.007 8.021 8.270 -0.387 0.010 0.425 81 V N -7.538 111.718 119.914 -1.096 0.000 3.181 81 V HA 0.474 4.574 4.120 -0.034 0.000 0.308 81 V C -2.809 173.079 176.094 -0.343 0.000 1.214 81 V CA -3.206 58.832 62.300 -0.438 0.000 1.053 81 V CB 4.030 35.757 31.823 -0.160 0.000 1.069 81 V HN -0.165 7.175 8.190 -1.223 0.116 0.441 82 A N -0.681 122.262 122.820 0.205 0.000 2.295 82 A HA 0.461 5.214 4.320 0.518 -0.123 0.318 82 A C -1.751 176.005 177.584 0.287 0.000 1.134 82 A CA -1.531 50.771 52.037 0.442 0.000 0.827 82 A CB 2.009 21.359 19.000 0.583 0.000 1.136 82 A HN 0.322 8.604 8.150 0.220 0.000 0.493 83 I N 1.117 121.810 120.570 0.203 0.000 2.611 83 I HA 0.332 4.656 4.170 0.010 -0.148 0.287 83 I C -2.790 173.234 176.117 -0.155 0.000 1.184 83 I CA -0.263 60.975 61.300 -0.103 0.000 1.054 83 I CB 4.204 41.969 38.000 -0.390 0.000 1.257 83 I HN 0.413 8.812 8.210 0.316 0.000 0.435 84 L N 9.663 130.634 121.223 -0.420 0.000 2.324 84 L HA 0.636 5.161 4.340 0.029 -0.167 0.274 84 L C -2.805 174.053 176.870 -0.019 0.000 1.012 84 L CA -1.327 53.264 54.840 -0.414 0.000 0.859 84 L CB 2.585 43.704 42.059 -1.567 0.000 1.224 84 L HN 0.553 8.476 8.230 -0.511 0.000 0.429 85 L N 7.504 128.877 121.223 0.250 0.000 2.322 85 L HA 0.486 4.966 4.340 0.233 0.000 0.279 85 L C -2.278 174.913 176.870 0.535 0.000 1.036 85 L CA -0.933 54.108 54.840 0.335 0.000 0.807 85 L CB 2.969 45.230 42.059 0.335 0.000 1.226 85 L HN 0.431 8.869 8.230 0.346 0.000 0.433 86 F N 0.308 120.455 119.950 0.328 0.000 2.672 86 F HA 0.823 5.862 4.527 0.455 -0.239 0.311 86 F C -2.957 172.931 175.800 0.147 0.000 1.113 86 F CA -2.161 56.031 58.000 0.320 0.000 0.996 86 F CB 3.243 42.356 39.000 0.188 0.000 1.286 86 F HN 0.729 8.915 8.300 -0.022 0.101 0.441 87 K N 3.333 123.712 120.400 -0.035 0.000 2.264 87 K HA 0.359 4.198 4.320 -0.802 0.000 0.277 87 K C -1.521 174.900 176.600 -0.300 0.000 1.067 87 K CA -1.244 54.655 56.287 -0.647 0.000 0.900 87 K CB 0.847 32.364 32.500 -1.638 0.000 1.124 87 K HN 0.433 8.679 8.250 0.167 0.104 0.469 88 S N 5.134 120.620 115.700 -0.357 0.000 2.594 88 S HA 0.195 4.656 4.470 -0.016 0.000 0.296 88 S C -0.346 174.184 174.600 -0.116 0.000 1.124 88 S CA -2.028 56.150 58.200 -0.036 0.000 1.011 88 S CB 2.493 65.937 63.200 0.407 0.000 1.016 88 S HN -0.060 7.763 8.310 -0.812 0.000 0.485 89 G N 0.000 108.766 108.800 -0.056 0.000 5.446 89 G HA2 0.000 nan 3.960 nan 0.000 0.244 89 G HA3 0.000 3.935 3.960 -0.041 0.000 0.244 89 G CA 0.000 45.085 45.100 -0.025 0.000 0.502 89 G HN 0.000 8.261 8.290 -0.048 0.000 0.925