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 1pav_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDVKPDRVID ARGSYCPGPL MELIKAYKQA KVGEVISVYS TDAGTKKDAP DATA SEQUENCE AWIQKSGQEL VGVFDRNGYY EIVMKKVK 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 4.461 4.480 -0.031 0.000 0.000 1 M C 0.000 176.275 176.300 -0.042 0.000 0.000 1 M CA 0.000 55.274 55.300 -0.044 0.000 0.000 1 M CB 0.000 32.573 32.600 -0.045 0.000 0.000 2 D N 1.134 121.515 120.400 -0.032 0.000 2.371 2 D HA -0.111 4.513 4.640 -0.026 0.000 0.221 2 D C 1.827 178.103 176.300 -0.040 0.000 0.986 2 D CA 1.191 55.174 54.000 -0.029 0.000 0.899 2 D CB -0.565 40.225 40.800 -0.017 0.000 0.902 2 D HN 0.188 8.543 8.370 -0.025 0.000 0.530 3 V N -2.603 117.278 119.914 -0.055 0.000 1.612 3 V HA -0.430 3.640 4.120 -0.083 0.000 0.022 3 V C 0.067 176.127 176.094 -0.057 0.000 0.476 3 V CA 2.490 64.748 62.300 -0.070 0.000 1.509 3 V CB -0.236 31.538 31.823 -0.083 0.000 1.780 3 V HN 0.232 8.324 8.190 -0.059 0.063 0.726 4 K N -0.549 119.826 120.400 -0.042 0.000 2.446 4 K HA 0.228 4.524 4.320 -0.039 0.000 0.203 4 K C -1.978 174.606 176.600 -0.027 0.000 1.027 4 K CA -1.129 55.137 56.287 -0.035 0.000 1.166 4 K CB 0.149 32.632 32.500 -0.028 0.000 0.869 4 K HN 0.427 8.295 8.250 -0.038 0.359 0.504 5 P HA -0.069 4.345 4.420 -0.010 0.000 0.275 5 P C -1.726 175.564 177.300 -0.018 0.000 1.227 5 P CA -0.433 62.658 63.100 -0.016 0.000 0.781 5 P CB 0.506 32.199 31.700 -0.010 0.000 0.906 6 D N 1.673 122.069 120.400 -0.008 0.000 2.441 6 D HA 0.074 4.704 4.640 -0.018 0.000 0.231 6 D C -1.199 175.105 176.300 0.008 0.000 1.073 6 D CA -0.832 53.164 54.000 -0.007 0.000 0.850 6 D CB 0.776 41.572 40.800 -0.006 0.000 1.062 6 D HN 0.030 8.399 8.370 -0.002 0.000 0.524 7 R N 2.407 122.916 120.500 0.016 0.000 2.762 7 R HA 0.147 4.507 4.340 0.034 0.000 0.271 7 R C -1.844 174.503 176.300 0.079 0.000 1.038 7 R CA -0.668 55.457 56.100 0.041 0.000 0.906 7 R CB 2.816 33.144 30.300 0.047 0.000 1.259 7 R HN 0.077 8.350 8.270 0.005 0.000 0.457 8 V N 2.394 122.374 119.914 0.109 0.000 2.326 8 V HA 0.296 4.580 4.120 0.274 0.000 0.281 8 V C -2.033 174.193 176.094 0.219 0.000 1.015 8 V CA -0.490 61.927 62.300 0.195 0.000 0.823 8 V CB 1.101 33.001 31.823 0.127 0.000 1.009 8 V HN 0.272 8.509 8.190 0.078 0.000 0.436 9 I N 4.754 125.607 120.570 0.473 0.000 2.563 9 I HA 0.252 4.439 4.170 0.029 0.000 0.285 9 I C -2.231 173.779 176.117 -0.178 0.000 1.123 9 I CA -1.611 59.833 61.300 0.239 0.000 1.059 9 I CB 2.206 40.345 38.000 0.231 0.000 1.229 9 I HN -0.255 8.523 8.210 0.946 0.000 0.442 10 D N 6.119 125.896 120.400 -1.039 0.000 2.977 10 D HA 0.403 4.485 4.640 -1.265 -0.201 0.220 10 D C -1.984 173.974 176.300 -0.569 0.000 1.267 10 D CA -1.204 51.771 54.000 -1.709 0.000 0.884 10 D CB 3.303 42.133 40.800 -3.283 0.000 1.667 10 D HN 0.049 8.080 8.370 -0.565 0.000 0.536 11 A N 1.446 124.114 122.820 -0.254 0.000 2.385 11 A HA 0.324 4.551 4.320 -0.156 0.000 0.290 11 A C -1.599 175.984 177.584 -0.002 0.000 1.094 11 A CA -0.911 51.057 52.037 -0.114 0.000 0.729 11 A CB 2.854 21.796 19.000 -0.096 0.000 1.194 11 A HN 1.336 9.254 8.150 -0.168 0.131 0.442 12 R N 5.360 125.858 120.500 -0.002 0.000 2.247 12 R HA 0.044 4.557 4.340 0.112 -0.105 0.329 12 R C 0.520 176.846 176.300 0.045 0.000 1.014 12 R CA -2.218 53.918 56.100 0.060 0.000 0.907 12 R CB -1.005 29.332 30.300 0.062 0.000 1.146 12 R HN 0.462 8.707 8.270 -0.041 0.000 0.499 13 G N 4.501 113.341 108.800 0.068 0.000 2.137 13 G HA2 -0.293 4.002 3.960 0.087 0.000 0.237 13 G HA3 -0.293 3.706 3.960 0.064 0.000 0.237 13 G C 0.037 174.972 174.900 0.058 0.000 1.002 13 G CA 0.600 45.742 45.100 0.069 0.000 0.702 13 G HN 0.139 8.664 8.290 0.098 -0.176 0.515 14 S N -0.001 115.679 115.700 -0.034 0.000 2.671 14 S HA 0.012 4.432 4.470 -0.083 0.000 0.220 14 S C -0.453 173.756 174.600 -0.651 0.000 0.951 14 S CA -0.288 57.756 58.200 -0.259 0.000 0.932 14 S CB 0.626 63.593 63.200 -0.388 0.000 0.777 14 S HN -0.410 7.864 8.310 -0.020 0.024 0.508 15 Y N -3.863 116.469 120.300 0.054 0.000 2.914 15 Y HA -0.546 4.025 4.550 0.041 0.003 0.465 15 Y C 0.335 176.301 175.900 0.110 0.000 1.209 15 Y CA 0.318 58.448 58.100 0.050 0.000 2.458 15 Y CB -1.567 36.900 38.460 0.012 0.000 1.245 15 Y HN -0.747 7.589 8.280 0.098 0.002 0.635 16 C N -3.534 116.119 119.300 0.589 0.000 5.823 16 C HA -0.416 4.437 4.460 0.391 -0.158 0.327 16 C C -1.763 173.462 174.990 0.392 0.000 2.410 16 C CA 3.176 62.470 59.018 0.459 0.000 2.195 16 C CB -1.904 26.110 27.740 0.457 0.000 3.205 16 C HN 0.478 9.201 8.230 0.823 0.000 0.281 17 P HA -0.052 3.773 4.420 0.196 0.713 0.286 17 P C 0.791 177.692 177.300 -0.665 0.000 1.293 17 P CA -0.354 62.789 63.100 0.072 0.000 0.770 17 P CB 0.191 31.966 31.700 0.126 0.000 1.206 18 G N -1.959 106.042 108.800 -1.332 0.000 2.717 18 G HA2 -0.334 -0.463 3.960 -5.968 0.000 0.224 18 G HA3 -0.334 2.663 3.960 -0.973 0.380 0.224 18 G C -0.575 173.579 174.900 -1.243 0.000 1.088 18 G CA 2.942 46.694 45.100 -2.248 0.000 0.734 18 G HN 0.352 9.503 8.290 -0.486 -1.152 0.616 19 P HA -0.105 3.906 4.420 -0.680 0.000 0.237 19 P C 0.858 176.486 177.300 -2.788 0.000 1.178 19 P CA 0.360 63.028 63.100 -0.721 0.000 0.766 19 P CB -0.733 31.072 31.700 0.175 0.000 0.876 20 L N -1.513 118.494 121.223 -2.027 0.000 2.151 20 L HA -0.365 3.680 4.340 -0.492 0.000 0.215 20 L C -0.384 174.164 176.870 -3.870 0.000 1.084 20 L CA 2.818 55.866 54.840 -2.986 0.000 0.764 20 L CB -0.441 41.518 42.059 -0.167 0.000 0.891 20 L HN 0.785 8.239 8.230 -0.925 0.221 0.435 21 M N -4.127 114.409 119.600 -1.774 0.000 2.435 21 M HA -0.111 4.038 4.480 -0.552 0.000 0.265 21 M C 1.288 177.262 176.300 -0.543 0.000 1.104 21 M CA 2.248 57.075 55.300 -0.788 0.000 1.140 21 M CB 0.925 33.283 32.600 -0.405 0.000 1.372 21 M HN -0.850 6.559 8.290 -1.426 0.025 0.456 22 E N -0.853 118.907 120.200 -0.732 0.000 2.233 22 E HA -0.323 3.908 4.350 -0.198 0.000 0.199 22 E C 1.313 178.014 176.600 0.169 0.000 1.004 22 E CA 2.527 58.812 56.400 -0.192 0.000 0.819 22 E CB -0.819 28.858 29.700 -0.038 0.000 0.738 22 E HN 0.220 7.684 8.360 -1.229 0.159 0.478 23 L N -4.298 117.309 121.223 0.639 0.000 2.034 23 L HA -0.095 4.495 4.340 0.418 0.000 0.203 23 L C 1.906 178.974 176.870 0.330 0.000 1.074 23 L CA 1.917 57.131 54.840 0.623 0.000 0.748 23 L CB 0.523 43.099 42.059 0.862 0.000 0.905 23 L HN -0.862 7.781 8.230 0.740 0.031 0.439 24 I N -1.996 118.818 120.570 0.407 0.000 2.248 24 I HA -0.413 4.535 4.170 1.296 0.000 0.248 24 I C 2.040 177.669 176.117 -0.813 0.000 1.107 24 I CA 3.132 64.841 61.300 0.681 0.000 1.373 24 I CB -0.345 38.007 38.000 0.587 0.000 1.055 24 I HN -0.442 8.025 8.210 0.428 0.000 0.418 25 K N -1.659 118.440 120.400 -0.501 0.000 2.418 25 K HA -0.118 3.704 4.320 -0.831 0.000 0.195 25 K C 1.060 177.288 176.600 -0.619 0.000 1.035 25 K CA 1.724 57.633 56.287 -0.631 0.000 1.003 25 K CB -0.679 31.659 32.500 -0.271 0.000 0.793 25 K HN 0.406 8.428 8.250 -0.190 0.115 0.494 26 A N 1.004 123.562 122.820 -0.436 0.000 1.855 26 A HA -0.151 4.081 4.320 -0.147 0.000 0.213 26 A C 1.658 179.131 177.584 -0.185 0.000 1.195 26 A CA 2.586 54.511 52.037 -0.188 0.000 0.610 26 A CB -0.043 18.968 19.000 0.019 0.000 0.837 26 A HN 0.192 8.001 8.150 -0.295 0.164 0.444 27 Y N -2.996 117.352 120.300 0.079 0.000 2.219 27 Y HA -0.511 4.073 4.550 0.056 0.000 0.283 27 Y C 1.485 177.412 175.900 0.044 0.000 1.191 27 Y CA 1.837 59.974 58.100 0.061 0.000 1.199 27 Y CB -1.606 36.894 38.460 0.066 0.000 0.972 27 Y HN 0.043 8.282 8.280 -0.067 0.000 0.527 28 K N -4.232 116.107 120.400 -0.102 0.000 2.228 28 K HA -0.236 4.251 4.320 0.277 0.000 0.202 28 K C 1.450 178.048 176.600 -0.003 0.000 1.051 28 K CA 1.470 57.793 56.287 0.061 0.000 0.960 28 K CB -0.202 32.268 32.500 -0.049 0.000 0.743 28 K HN -0.467 7.157 8.250 -1.003 0.024 0.458 29 Q N -1.339 118.420 119.800 -0.069 0.000 2.062 29 Q HA -0.112 4.215 4.340 -0.023 0.000 0.196 29 Q C 0.219 176.226 176.000 0.011 0.000 0.967 29 Q CA 1.661 57.447 55.803 -0.029 0.000 0.832 29 Q CB 1.043 29.754 28.738 -0.044 0.000 0.899 29 Q HN 0.011 8.013 8.270 -0.154 0.176 0.442 30 A N -1.350 121.487 122.820 0.028 0.000 2.710 30 A HA 0.034 4.433 4.320 0.032 -0.060 0.253 30 A C -1.787 175.833 177.584 0.061 0.000 1.658 30 A CA -0.458 51.605 52.037 0.044 0.000 0.851 30 A CB 1.532 20.562 19.000 0.050 0.000 1.658 30 A HN 0.176 8.237 8.150 0.025 0.103 0.585 31 K N -6.437 113.998 120.400 0.059 0.000 2.556 31 K HA 0.222 4.586 4.320 0.074 0.000 0.274 31 K C -1.594 175.038 176.600 0.053 0.000 0.966 31 K CA -1.625 54.697 56.287 0.058 0.000 0.865 31 K CB 2.354 34.879 32.500 0.042 0.000 1.444 31 K HN -0.579 7.791 8.250 0.051 -0.089 0.433 32 V N 1.296 121.240 119.914 0.049 0.000 2.814 32 V HA -0.400 3.805 4.120 0.044 -0.059 0.307 32 V C 0.698 176.810 176.094 0.029 0.000 1.089 32 V CA 1.815 64.138 62.300 0.038 0.000 1.212 32 V CB -0.221 31.619 31.823 0.029 0.000 0.912 32 V HN 0.154 8.373 8.190 0.049 0.000 0.497 33 G N 5.244 114.059 108.800 0.025 0.000 2.162 33 G HA2 -0.414 3.475 3.960 0.014 0.000 0.260 33 G HA3 -0.414 3.555 3.960 0.015 0.000 0.260 33 G C -1.475 173.435 174.900 0.017 0.000 0.976 33 G CA -0.081 45.029 45.100 0.017 0.000 0.655 33 G HN 1.014 9.272 8.290 0.026 0.048 0.533 34 E N -2.046 118.168 120.200 0.024 0.000 2.285 34 E HA 0.205 4.564 4.350 0.015 0.000 0.254 34 E C -2.026 174.587 176.600 0.022 0.000 1.011 34 E CA -1.813 54.600 56.400 0.022 0.000 0.873 34 E CB 3.099 32.816 29.700 0.028 0.000 1.229 34 E HN -0.274 7.955 8.360 0.032 0.150 0.422 35 V N -5.718 114.206 119.914 0.017 0.000 3.078 35 V HA 1.015 5.465 4.120 0.018 -0.320 0.311 35 V C -1.356 174.747 176.094 0.015 0.000 1.138 35 V CA -2.001 60.306 62.300 0.011 0.000 1.007 35 V CB 3.797 35.616 31.823 -0.006 0.000 1.045 35 V HN 0.086 8.285 8.190 0.014 0.000 0.432 36 I N -2.794 117.786 120.570 0.016 0.000 2.692 36 I HA 0.453 4.636 4.170 0.021 0.000 0.293 36 I C -2.241 173.884 176.117 0.014 0.000 1.200 36 I CA -1.541 59.775 61.300 0.027 0.000 1.036 36 I CB 4.188 42.219 38.000 0.052 0.000 1.258 36 I HN 0.793 8.988 8.210 0.011 0.021 0.421 37 S N 4.755 120.462 115.700 0.012 0.000 2.437 37 S HA 0.413 4.965 4.470 -0.047 -0.111 0.305 37 S C -1.378 173.279 174.600 0.095 0.000 1.109 37 S CA -1.293 56.893 58.200 -0.023 0.000 1.099 37 S CB 1.243 64.381 63.200 -0.103 0.000 1.004 37 S HN 0.112 8.434 8.310 0.019 0.000 0.475 38 V N 5.044 125.028 119.914 0.116 0.000 3.113 38 V HA 0.857 5.892 4.120 0.772 -0.452 0.316 38 V C -1.899 174.478 176.094 0.471 0.000 1.125 38 V CA -3.155 59.391 62.300 0.409 0.000 1.026 38 V CB 3.481 35.420 31.823 0.193 0.000 1.080 38 V HN 1.167 9.187 8.190 -0.020 0.159 0.444 39 Y N -1.266 118.918 120.300 -0.193 0.000 2.638 39 Y HA 0.357 4.526 4.550 -0.717 -0.049 0.335 39 Y C -2.458 173.341 175.900 -0.167 0.000 1.155 39 Y CA -3.068 54.820 58.100 -0.354 0.000 1.046 39 Y CB 2.127 40.547 38.460 -0.067 0.000 1.303 39 Y HN 0.097 8.458 8.280 0.146 0.006 0.460 40 S N -1.566 114.110 115.700 -0.041 0.000 2.703 40 S HA 0.776 5.559 4.470 0.131 -0.234 0.273 40 S C -0.866 173.895 174.600 0.269 0.000 1.178 40 S CA -1.594 56.719 58.200 0.188 0.000 0.838 40 S CB 2.036 65.490 63.200 0.423 0.000 1.178 40 S HN 1.041 9.101 8.310 -0.195 0.133 0.494 41 T N 1.968 116.666 114.554 0.239 0.000 3.098 41 T HA 0.152 4.635 4.350 0.222 0.000 0.256 41 T C 0.271 175.056 174.700 0.142 0.000 0.921 41 T CA 1.482 63.703 62.100 0.201 0.000 0.916 41 T CB 1.042 70.018 68.868 0.180 0.000 1.246 41 T HN -0.029 8.398 8.240 0.199 -0.068 0.511 42 D N 1.627 122.103 120.400 0.128 0.000 2.203 42 D HA -0.200 4.491 4.640 0.084 0.000 0.199 42 D C 0.127 176.462 176.300 0.058 0.000 0.997 42 D CA 1.587 55.644 54.000 0.095 0.000 0.863 42 D CB 0.172 41.038 40.800 0.110 0.000 0.928 42 D HN -0.321 8.231 8.370 0.136 -0.100 0.458 43 A N -6.199 116.642 122.820 0.036 0.000 3.157 43 A HA -0.360 3.831 4.320 -0.216 0.000 0.237 43 A C -0.330 177.147 177.584 -0.178 0.000 1.330 43 A CA 0.893 52.863 52.037 -0.113 0.000 0.992 43 A CB -1.490 17.471 19.000 -0.064 0.000 1.131 43 A HN -0.004 8.201 8.150 0.115 0.013 0.781 44 G N -3.090 105.667 108.800 -0.072 0.000 2.720 44 G HA2 -0.024 3.911 3.960 -0.042 0.000 0.204 44 G HA3 -0.024 4.010 3.960 0.146 0.014 0.204 44 G C 0.612 175.526 174.900 0.024 0.000 1.113 44 G CA 0.705 45.809 45.100 0.007 0.000 0.805 44 G HN 0.391 8.680 8.290 0.025 0.016 0.536 45 T N 1.018 115.672 114.554 0.167 0.000 2.881 45 T HA -0.274 4.713 4.350 0.973 -0.053 0.270 45 T C 1.810 176.461 174.700 -0.081 0.000 1.068 45 T CA 1.875 64.393 62.100 0.697 0.000 1.131 45 T CB -0.514 69.192 68.868 1.396 0.000 0.871 45 T HN -0.395 7.859 8.240 0.201 0.107 0.479 46 K N -0.486 118.955 120.400 -1.598 0.000 2.113 46 K HA -0.302 2.661 4.320 -2.262 0.000 0.208 46 K C 1.712 177.578 176.600 -1.224 0.000 1.047 46 K CA 3.390 58.392 56.287 -2.140 0.000 0.928 46 K CB -0.303 31.007 32.500 -1.984 0.000 0.716 46 K HN 0.354 7.621 8.250 -1.602 0.022 0.446 47 K N -3.288 116.743 120.400 -0.615 0.000 2.168 47 K HA -0.071 4.019 4.320 -0.383 0.000 0.201 47 K C 0.864 177.411 176.600 -0.089 0.000 1.049 47 K CA 2.373 58.471 56.287 -0.315 0.000 0.974 47 K CB -0.276 32.112 32.500 -0.188 0.000 0.792 47 K HN -0.573 7.270 8.250 -0.490 0.112 0.463 48 D N -0.168 120.292 120.400 0.101 0.000 2.162 48 D HA 0.029 4.854 4.640 0.308 0.000 0.205 48 D C 1.808 178.214 176.300 0.178 0.000 0.964 48 D CA 2.383 56.657 54.000 0.457 0.000 0.847 48 D CB 0.778 42.054 40.800 0.794 0.000 0.988 48 D HN 0.193 8.468 8.370 0.104 0.156 0.480 49 A N 0.461 122.999 122.820 -0.470 0.000 1.929 49 A HA -0.240 0.049 4.320 -6.717 0.000 0.221 49 A C -1.748 175.159 177.584 -1.128 0.000 1.211 49 A CA 4.834 55.488 52.037 -2.304 0.000 0.657 49 A CB -2.132 16.378 19.000 -0.818 0.000 0.827 49 A HN 0.796 8.750 8.150 0.049 0.225 0.462 50 P HA -0.097 4.296 4.420 -0.044 0.000 0.249 50 P C -1.072 176.226 177.300 -0.003 0.000 1.241 50 P CA 0.755 63.834 63.100 -0.034 0.000 0.781 50 P CB -0.558 31.260 31.700 0.196 0.000 1.088 51 A N -2.708 120.120 122.820 0.013 0.000 2.127 51 A HA 0.189 4.593 4.320 0.139 0.000 0.204 51 A C 1.418 179.214 177.584 0.354 0.000 1.243 51 A CA 0.736 52.895 52.037 0.204 0.000 0.887 51 A CB 0.790 19.951 19.000 0.268 0.000 0.933 51 A HN 0.609 8.396 8.150 -0.167 0.263 0.479 52 W N -0.814 120.560 121.300 0.124 0.000 2.332 52 W HA -0.299 4.448 4.660 0.145 0.000 0.321 52 W C 1.715 178.331 176.519 0.162 0.000 1.219 52 W CA 0.695 58.126 57.345 0.144 0.000 1.277 52 W CB -0.951 28.588 29.460 0.132 0.000 1.161 52 W HN -0.161 8.029 8.180 0.194 0.107 0.476 53 I N -0.334 120.420 120.570 0.307 0.000 2.248 53 I HA -0.545 3.790 4.170 0.274 0.000 0.248 53 I C 1.528 177.736 176.117 0.150 0.000 1.107 53 I CA 2.741 64.165 61.300 0.207 0.000 1.373 53 I CB -1.101 36.961 38.000 0.103 0.000 1.055 53 I HN -0.792 7.537 8.210 0.198 0.000 0.418 54 Q N -2.449 117.430 119.800 0.133 0.000 2.173 54 Q HA -0.362 4.017 4.340 0.065 0.000 0.208 54 Q C 1.553 177.592 176.000 0.065 0.000 0.989 54 Q CA 3.473 59.330 55.803 0.090 0.000 0.872 54 Q CB -0.347 28.448 28.738 0.095 0.000 0.909 54 Q HN 0.626 8.881 8.270 0.145 0.103 0.420 55 K N -3.954 116.498 120.400 0.087 0.000 2.287 55 K HA 0.023 4.323 4.320 -0.033 0.000 0.199 55 K C 1.609 178.116 176.600 -0.155 0.000 1.061 55 K CA 0.725 57.006 56.287 -0.010 0.000 0.976 55 K CB 0.305 32.818 32.500 0.022 0.000 0.898 55 K HN -0.241 7.983 8.250 0.164 0.124 0.492 56 S N -0.303 115.417 115.700 0.034 0.000 2.389 56 S HA -0.315 3.655 4.470 -0.834 0.000 0.229 56 S C 1.288 175.830 174.600 -0.097 0.000 1.048 56 S CA 2.511 60.777 58.200 0.110 0.000 1.117 56 S CB 0.508 64.118 63.200 0.683 0.000 1.020 56 S HN 0.370 8.631 8.310 0.233 0.189 0.430 57 G N -1.668 107.157 108.800 0.042 0.000 2.148 57 G HA2 -0.142 3.816 3.960 -0.003 0.000 0.120 57 G HA3 -0.142 3.813 3.960 -0.008 0.000 0.120 57 G C -2.026 172.914 174.900 0.067 0.000 1.034 57 G CA -0.378 44.735 45.100 0.021 0.000 0.710 57 G HN 0.046 8.391 8.290 0.092 0.000 0.495 58 Q N -1.054 118.803 119.800 0.095 0.000 2.297 58 Q HA 0.265 4.727 4.340 0.064 -0.084 0.268 58 Q C -1.135 174.894 176.000 0.049 0.000 1.045 58 Q CA -2.677 53.172 55.803 0.077 0.000 0.861 58 Q CB 2.152 30.949 28.738 0.098 0.000 1.344 58 Q HN -0.686 7.656 8.270 0.119 0.000 0.452 59 E N -0.282 119.936 120.200 0.029 0.000 2.442 59 E HA -0.194 4.164 4.350 0.013 0.000 0.262 59 E C 0.180 176.782 176.600 0.003 0.000 1.004 59 E CA 0.524 56.931 56.400 0.012 0.000 0.928 59 E CB 1.092 30.793 29.700 0.001 0.000 0.937 59 E HN 0.971 9.063 8.360 0.028 0.285 0.446 60 L N 6.012 127.233 121.223 -0.004 0.000 2.385 60 L HA -0.056 4.277 4.340 -0.011 0.000 0.281 60 L C -1.856 174.984 176.870 -0.049 0.000 1.106 60 L CA 0.639 55.470 54.840 -0.016 0.000 0.856 60 L CB -0.246 41.811 42.059 -0.005 0.000 1.186 60 L HN 0.398 8.628 8.230 -0.001 0.000 0.453 61 V N 4.800 124.668 119.914 -0.077 0.000 3.463 61 V HA 0.185 4.427 4.120 -0.104 -0.184 0.302 61 V C 0.142 176.106 176.094 -0.216 0.000 1.097 61 V CA -1.766 60.460 62.300 -0.124 0.000 1.003 61 V CB 1.506 33.258 31.823 -0.117 0.000 1.229 61 V HN -0.306 7.842 8.190 -0.070 0.000 0.444 62 G N 0.606 109.238 108.800 -0.281 0.000 2.760 62 G HA2 0.218 3.756 3.960 -0.703 0.000 0.285 62 G HA3 0.218 3.963 3.960 -0.358 0.000 0.285 62 G C -1.982 172.615 174.900 -0.504 0.000 1.496 62 G CA -0.263 44.554 45.100 -0.471 0.000 1.026 62 G HN 0.120 8.278 8.290 -0.221 0.000 0.536 63 V N 2.580 122.005 119.914 -0.815 0.000 2.735 63 V HA 0.012 3.943 4.120 -0.316 0.000 0.276 63 V C -2.282 173.666 176.094 -0.243 0.000 1.083 63 V CA -0.384 61.648 62.300 -0.446 0.000 0.923 63 V CB 2.576 34.242 31.823 -0.261 0.000 1.053 63 V HN -0.278 7.019 8.190 -1.489 0.000 0.471 64 F N 3.307 123.287 119.950 0.050 0.000 2.573 64 F HA 0.486 5.219 4.527 0.343 0.000 0.316 64 F C -1.043 174.797 175.800 0.066 0.000 1.148 64 F CA -2.361 55.721 58.000 0.136 0.000 0.940 64 F CB 3.341 42.374 39.000 0.055 0.000 1.214 64 F HN -0.064 8.213 8.300 -0.038 0.000 0.448 65 D N 1.688 122.261 120.400 0.287 0.000 2.931 65 D HA 0.085 4.801 4.640 0.126 0.000 0.215 65 D C -0.950 175.425 176.300 0.125 0.000 1.297 65 D CA 0.105 54.190 54.000 0.143 0.000 0.892 65 D CB 3.907 44.757 40.800 0.084 0.000 1.642 65 D HN -0.066 8.549 8.370 0.407 0.000 0.560 66 R N 4.077 124.629 120.500 0.087 0.000 3.256 66 R HA 0.271 4.671 4.340 0.100 0.000 0.263 66 R C -1.388 174.961 176.300 0.081 0.000 1.388 66 R CA -0.522 55.623 56.100 0.076 0.000 1.580 66 R CB -1.760 28.558 30.300 0.031 0.000 1.255 66 R HN 0.384 8.698 8.270 0.073 0.000 0.640 67 N N 1.712 120.477 118.700 0.109 0.000 2.382 67 N HA 0.005 4.794 4.740 0.081 0.000 0.200 67 N C -0.162 175.426 175.510 0.130 0.000 1.122 67 N CA 0.287 53.400 53.050 0.106 0.000 0.870 67 N CB 1.492 40.043 38.487 0.107 0.000 1.176 67 N HN 0.133 8.592 8.380 0.132 0.000 0.474 68 G N -0.588 108.326 108.800 0.189 0.000 3.990 68 G HA2 -0.060 3.990 3.960 0.149 0.000 0.204 68 G HA3 -0.060 4.026 3.960 0.210 0.000 0.204 68 G C -2.055 173.032 174.900 0.311 0.000 1.420 68 G CA 1.041 46.269 45.100 0.212 0.000 0.942 68 G HN 0.087 8.503 8.290 0.210 0.000 0.606 69 Y N -1.569 118.802 120.300 0.117 0.000 2.323 69 Y HA 0.564 5.211 4.550 0.157 -0.002 0.322 69 Y C -2.469 173.553 175.900 0.202 0.000 1.133 69 Y CA -2.867 55.325 58.100 0.153 0.000 1.093 69 Y CB 1.618 40.163 38.460 0.142 0.000 1.203 69 Y HN -0.855 7.747 8.280 0.536 0.000 0.427 70 Y N 6.450 126.666 120.300 -0.139 0.000 2.240 70 Y HA 0.263 4.800 4.550 -0.244 -0.134 0.341 70 Y C -1.862 173.911 175.900 -0.212 0.000 1.326 70 Y CA -0.995 56.989 58.100 -0.193 0.000 1.569 70 Y CB 3.336 41.765 38.460 -0.051 0.000 1.426 70 Y HN 0.800 9.184 8.280 0.264 0.055 0.587 71 E N -2.412 116.908 120.200 -1.467 0.000 2.417 71 E HA 0.147 3.705 4.350 -1.117 0.121 0.280 71 E C -3.146 172.907 176.600 -0.912 0.000 1.112 71 E CA -0.586 55.144 56.400 -1.117 0.000 0.863 71 E CB 2.998 32.454 29.700 -0.408 0.000 1.346 71 E HN 0.031 7.639 8.360 -1.253 0.000 0.443 72 I N -1.760 118.520 120.570 -0.484 0.000 2.994 72 I HA 0.470 4.691 4.170 -0.139 -0.134 0.306 72 I C -2.549 173.467 176.117 -0.169 0.000 1.195 72 I CA -2.076 59.085 61.300 -0.232 0.000 1.001 72 I CB 4.586 42.447 38.000 -0.233 0.000 1.244 72 I HN 0.566 8.490 8.210 -0.341 0.081 0.437 73 V N 1.366 121.190 119.914 -0.150 0.000 2.864 73 V HA 1.055 5.350 4.120 -0.063 -0.213 0.314 73 V C -1.235 174.818 176.094 -0.069 0.000 1.073 73 V CA -2.557 59.685 62.300 -0.098 0.000 0.956 73 V CB 2.950 34.706 31.823 -0.112 0.000 1.023 73 V HN 0.260 8.343 8.190 -0.179 0.000 0.435 74 M N -0.174 119.413 119.600 -0.022 0.000 2.322 74 M HA 0.721 5.429 4.480 -0.011 -0.235 0.286 74 M C -1.437 174.874 176.300 0.018 0.000 1.111 74 M CA -0.908 54.396 55.300 0.007 0.000 0.941 74 M CB 4.590 37.222 32.600 0.054 0.000 1.671 74 M HN 0.884 9.135 8.290 -0.010 0.033 0.470 75 K N 4.235 124.643 120.400 0.014 0.000 2.266 75 K HA 0.213 4.627 4.320 0.015 -0.085 0.274 75 K C -0.399 176.221 176.600 0.033 0.000 1.090 75 K CA -1.186 55.110 56.287 0.016 0.000 0.925 75 K CB 1.025 33.526 32.500 0.001 0.000 1.225 75 K HN 1.158 9.243 8.250 0.008 0.170 0.458 76 K N 8.402 128.830 120.400 0.046 0.000 2.438 76 K HA -0.310 4.139 4.320 0.084 -0.079 0.270 76 K C -1.146 175.480 176.600 0.043 0.000 1.095 76 K CA 1.156 57.480 56.287 0.061 0.000 1.174 76 K CB -1.294 31.244 32.500 0.064 0.000 0.830 76 K HN 0.672 8.918 8.250 0.044 0.030 0.487 77 V N 3.942 123.882 119.914 0.044 0.000 3.337 77 V HA -0.045 4.173 4.120 0.024 -0.084 0.307 77 V C -0.522 175.586 176.094 0.024 0.000 1.505 77 V CA -1.256 61.061 62.300 0.028 0.000 1.072 77 V CB 0.675 32.511 31.823 0.021 0.000 0.929 77 V HN 1.214 9.327 8.190 0.055 0.111 0.455 78 K N 0.000 120.419 120.400 0.032 0.000 2.780 78 K HA 0.000 4.321 4.320 0.002 0.000 0.191 78 K CA 0.000 56.298 56.287 0.019 0.000 0.838 78 K CB 0.000 32.520 32.500 0.034 0.000 1.064 78 K HN 0.000 8.249 8.250 0.050 0.031 0.543