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 1noe_1_A DATA FIRST_RESID 0 DATA SEQUENCE ASAPANAVAA DDATAIALKY NQDATKSERV AAARPGLPPE EQHCANCQFM DATA SEQUENCE QADAAGATDE WKGCQLFPGK LINVNGWSAS WTLKAG 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 0 A HA 0.000 4.381 4.320 0.102 0.000 0.244 0 A C 0.000 177.686 177.584 0.170 0.000 1.274 0 A CA 0.000 52.105 52.037 0.114 0.000 0.836 0 A CB 0.000 19.043 19.000 0.072 0.000 0.831 1 S N 1.509 117.285 115.700 0.125 0.000 2.593 1 S HA -0.108 4.420 4.470 0.096 0.000 0.300 1 S C -0.259 174.417 174.600 0.127 0.000 1.267 1 S CA -0.133 58.128 58.200 0.103 0.000 1.065 1 S CB 0.523 63.753 63.200 0.050 0.000 0.807 1 S HN -0.061 8.304 8.310 0.091 0.000 0.499 2 A N 4.714 127.594 122.820 0.101 0.000 2.445 2 A HA 0.046 4.392 4.320 0.043 0.000 0.242 2 A C -1.583 175.809 177.584 -0.321 0.000 1.075 2 A CA -1.344 50.650 52.037 -0.071 0.000 0.777 2 A CB -0.414 18.590 19.000 0.007 0.000 1.013 2 A HN 0.213 8.423 8.150 0.100 0.000 0.493 3 P HA 0.057 4.300 4.420 -0.295 0.000 0.277 3 P C 0.683 177.773 177.300 -0.351 0.000 1.240 3 P CA -0.649 62.163 63.100 -0.481 0.000 0.798 3 P CB 0.992 32.327 31.700 -0.609 0.000 0.979 4 A N 2.516 125.211 122.820 -0.209 0.000 1.986 4 A HA -0.281 3.966 4.320 -0.121 0.000 0.220 4 A C 0.108 177.605 177.584 -0.145 0.000 1.171 4 A CA 2.433 54.385 52.037 -0.141 0.000 0.640 4 A CB -0.563 18.381 19.000 -0.093 0.000 0.811 4 A HN 0.462 8.507 8.150 -0.175 0.000 0.451 5 N N -4.843 113.751 118.700 -0.177 0.000 2.295 5 N HA -0.048 4.637 4.740 -0.091 0.000 0.221 5 N C -0.855 174.536 175.510 -0.198 0.000 1.129 5 N CA -0.891 52.075 53.050 -0.140 0.000 0.836 5 N CB -0.047 38.383 38.487 -0.094 0.000 1.040 5 N HN -0.254 7.977 8.380 -0.207 0.024 0.494 6 A N 0.951 123.555 122.820 -0.361 0.000 2.591 6 A HA -0.331 3.688 4.320 -0.693 -0.115 0.244 6 A C 0.315 177.870 177.584 -0.047 0.000 1.031 6 A CA 1.118 52.897 52.037 -0.430 0.000 0.767 6 A CB 0.000 18.715 19.000 -0.476 0.000 0.942 6 A HN -0.244 7.484 8.150 -0.412 0.175 0.514 7 V N 5.961 125.934 119.914 0.098 0.000 2.557 7 V HA -0.300 3.911 4.120 0.153 0.000 0.301 7 V C 0.094 176.370 176.094 0.302 0.000 1.026 7 V CA 1.986 64.394 62.300 0.179 0.000 1.137 7 V CB 0.458 32.280 31.823 -0.003 0.000 0.917 7 V HN 0.054 8.326 8.190 0.137 0.000 0.484 8 A N 7.279 130.246 122.820 0.244 0.000 2.450 8 A HA 0.077 4.526 4.320 0.216 0.000 0.255 8 A C 0.751 178.528 177.584 0.323 0.000 1.096 8 A CA -0.399 51.779 52.037 0.234 0.000 0.778 8 A CB 0.794 19.884 19.000 0.150 0.000 1.031 8 A HN 0.337 8.608 8.150 0.201 0.000 0.494 9 A N 3.035 126.029 122.820 0.290 0.000 2.024 9 A HA -0.273 4.285 4.320 0.396 0.000 0.220 9 A C 0.293 178.009 177.584 0.221 0.000 1.164 9 A CA 2.463 54.655 52.037 0.259 0.000 0.643 9 A CB -0.218 18.846 19.000 0.105 0.000 0.806 9 A HN 0.579 8.870 8.150 0.234 0.000 0.451 10 D N -6.164 114.338 120.400 0.170 0.000 2.388 10 D HA -0.016 4.698 4.640 0.123 0.000 0.221 10 D C -0.668 175.704 176.300 0.120 0.000 1.133 10 D CA -0.654 53.421 54.000 0.126 0.000 0.831 10 D CB 0.214 41.067 40.800 0.089 0.000 0.962 10 D HN -0.291 8.141 8.370 0.161 0.035 0.502 11 D N -0.029 120.466 120.400 0.159 0.000 2.362 11 D HA -0.054 4.635 4.640 0.081 0.000 0.242 11 D C 1.136 177.480 176.300 0.074 0.000 1.132 11 D CA -0.688 53.381 54.000 0.115 0.000 0.907 11 D CB 2.011 42.904 40.800 0.154 0.000 1.195 11 D HN -0.495 7.860 8.370 0.227 0.152 0.429 12 A N 5.403 128.233 122.820 0.016 0.000 1.892 12 A HA -0.276 4.047 4.320 0.006 0.000 0.218 12 A C 1.918 179.470 177.584 -0.054 0.000 1.188 12 A CA 3.765 55.792 52.037 -0.016 0.000 0.631 12 A CB -0.007 18.968 19.000 -0.040 0.000 0.822 12 A HN 0.536 8.690 8.150 0.007 0.000 0.447 13 T N -0.352 114.110 114.554 -0.152 0.000 2.746 13 T HA -0.357 3.811 4.350 -0.303 0.000 0.267 13 T C 1.524 176.160 174.700 -0.106 0.000 1.039 13 T CA 4.278 66.163 62.100 -0.357 0.000 1.142 13 T CB -0.407 67.914 68.868 -0.912 0.000 0.866 13 T HN -0.326 7.950 8.240 -0.156 -0.129 0.444 14 A N 1.675 124.612 122.820 0.194 0.000 1.969 14 A HA -0.171 4.564 4.320 0.692 0.000 0.218 14 A C 2.319 180.075 177.584 0.288 0.000 1.169 14 A CA 2.714 55.030 52.037 0.465 0.000 0.635 14 A CB -1.028 18.309 19.000 0.563 0.000 0.810 14 A HN -0.718 7.418 8.150 0.162 0.111 0.445 15 I N 0.062 120.730 120.570 0.164 0.000 2.133 15 I HA -0.551 3.698 4.170 0.131 0.000 0.238 15 I C 2.637 178.814 176.117 0.100 0.000 1.074 15 I CA 4.087 65.458 61.300 0.117 0.000 1.342 15 I CB -0.073 37.971 38.000 0.074 0.000 1.053 15 I HN 0.323 8.487 8.210 0.125 0.122 0.404 16 A N 0.074 122.926 122.820 0.055 0.000 1.917 16 A HA -0.261 4.079 4.320 0.033 0.000 0.219 16 A C 1.748 179.368 177.584 0.062 0.000 1.182 16 A CA 3.060 55.115 52.037 0.031 0.000 0.633 16 A CB -0.291 18.693 19.000 -0.026 0.000 0.819 16 A HN 0.089 8.256 8.150 0.029 0.000 0.448 17 L N -5.903 115.384 121.223 0.106 0.000 2.478 17 L HA -0.003 4.390 4.340 0.088 0.000 0.223 17 L C 0.045 177.025 176.870 0.184 0.000 1.140 17 L CA 0.372 55.303 54.840 0.151 0.000 0.842 17 L CB 0.054 42.282 42.059 0.282 0.000 0.953 17 L HN -0.039 8.253 8.230 0.107 0.002 0.452 18 K N -4.217 116.308 120.400 0.209 0.000 3.451 18 K HA -0.451 4.033 4.320 0.213 -0.036 0.273 18 K C -1.367 175.423 176.600 0.317 0.000 0.944 18 K CA 0.484 56.916 56.287 0.241 0.000 0.734 18 K CB -2.797 29.845 32.500 0.237 0.000 1.437 18 K HN -0.226 7.948 8.250 0.182 0.185 0.454 19 Y N 1.191 121.617 120.300 0.210 0.000 2.486 19 Y HA 0.121 4.988 4.550 0.185 -0.206 0.348 19 Y C -1.206 174.805 175.900 0.186 0.000 1.000 19 Y CA -0.833 57.383 58.100 0.193 0.000 1.253 19 Y CB 0.227 38.796 38.460 0.181 0.000 1.140 19 Y HN 0.092 8.516 8.280 0.432 0.115 0.526 20 N N 6.797 125.327 118.700 -0.283 0.000 2.424 20 N HA -0.122 4.522 4.740 -0.160 0.000 0.178 20 N C 1.011 176.211 175.510 -0.517 0.000 1.060 20 N CA 0.695 53.581 53.050 -0.274 0.000 0.901 20 N CB 1.225 39.662 38.487 -0.083 0.000 0.979 20 N HN 0.360 8.738 8.380 -0.004 0.000 0.451 21 Q N -3.897 115.250 119.800 -1.089 0.000 2.905 21 Q HA -0.394 3.433 4.340 -0.855 0.000 0.188 21 Q C -1.687 174.137 176.000 -0.293 0.000 2.676 21 Q CA 2.789 58.164 55.803 -0.712 0.000 0.553 21 Q CB -0.803 27.748 28.738 -0.312 0.000 0.513 21 Q HN 0.155 7.343 8.270 -1.727 0.046 0.638 22 D N -0.913 119.365 120.400 -0.204 0.000 2.329 22 D HA 0.129 4.697 4.640 -0.121 0.000 0.232 22 D C -0.105 176.130 176.300 -0.108 0.000 1.088 22 D CA -1.060 52.864 54.000 -0.127 0.000 0.835 22 D CB 1.279 42.023 40.800 -0.092 0.000 1.078 22 D HN -0.308 7.836 8.370 -0.214 0.097 0.495 23 A N 8.697 131.475 122.820 -0.070 0.000 2.019 23 A HA -0.314 3.945 4.320 -0.102 0.000 0.219 23 A C 1.214 178.700 177.584 -0.163 0.000 1.164 23 A CA 3.338 55.319 52.037 -0.093 0.000 0.644 23 A CB 0.004 18.995 19.000 -0.015 0.000 0.805 23 A HN 0.836 8.868 8.150 -0.052 0.087 0.449 24 T N -2.296 112.186 114.554 -0.121 0.000 2.708 24 T HA -0.214 4.048 4.350 -0.148 0.000 0.266 24 T C 1.833 176.450 174.700 -0.138 0.000 1.037 24 T CA 3.477 65.501 62.100 -0.126 0.000 1.146 24 T CB -0.420 68.394 68.868 -0.089 0.000 0.865 24 T HN 0.145 8.790 8.240 -0.093 -0.461 0.435 25 K N -0.133 120.195 120.400 -0.120 0.000 2.228 25 K HA -0.065 4.191 4.320 -0.106 0.000 0.202 25 K C 0.389 176.903 176.600 -0.144 0.000 1.051 25 K CA 0.810 57.029 56.287 -0.113 0.000 0.960 25 K CB 0.284 32.735 32.500 -0.082 0.000 0.743 25 K HN -0.109 8.517 8.250 -0.104 -0.437 0.458 26 S N -0.374 115.219 115.700 -0.178 0.000 2.593 26 S HA -0.299 4.095 4.470 -0.126 0.000 0.303 26 S C 1.552 175.963 174.600 -0.315 0.000 1.267 26 S CA 0.608 58.671 58.200 -0.229 0.000 1.047 26 S CB 0.566 63.571 63.200 -0.324 0.000 0.777 26 S HN -0.411 7.736 8.310 -0.159 0.068 0.498 27 E N 7.423 127.474 120.200 -0.249 0.000 2.455 27 E HA -0.337 3.897 4.350 -0.193 0.000 0.202 27 E C 1.195 177.490 176.600 -0.509 0.000 1.045 27 E CA 2.214 58.468 56.400 -0.244 0.000 0.872 27 E CB -1.034 28.636 29.700 -0.050 0.000 0.792 27 E HN 0.712 8.998 8.360 -0.123 0.000 0.542 28 R N -0.836 118.985 120.500 -1.131 0.000 2.159 28 R HA -0.432 2.778 4.340 -1.884 0.000 0.252 28 R C 1.770 177.674 176.300 -0.660 0.000 1.144 28 R CA 3.215 58.401 56.100 -1.523 0.000 0.961 28 R CB -0.964 28.072 30.300 -2.106 0.000 0.877 28 R HN -0.003 7.497 8.270 -1.167 0.070 0.444 29 V N -0.501 119.127 119.914 -0.478 0.000 2.277 29 V HA -0.418 3.541 4.120 -0.269 0.000 0.253 29 V C 1.134 177.114 176.094 -0.190 0.000 1.067 29 V CA 3.446 65.577 62.300 -0.282 0.000 1.047 29 V CB -0.241 31.447 31.823 -0.224 0.000 0.649 29 V HN -0.595 7.277 8.190 -0.518 0.007 0.447 30 A N -1.981 120.739 122.820 -0.168 0.000 1.878 30 A HA -0.011 4.269 4.320 -0.068 0.000 0.213 30 A C 1.017 178.576 177.584 -0.043 0.000 1.192 30 A CA 1.815 53.801 52.037 -0.085 0.000 0.619 30 A CB 0.206 19.171 19.000 -0.060 0.000 0.837 30 A HN -0.225 7.671 8.150 -0.216 0.124 0.446 31 A N -2.332 120.463 122.820 -0.043 0.000 2.067 31 A HA -0.082 4.306 4.320 0.115 0.000 0.219 31 A C 0.284 177.943 177.584 0.124 0.000 1.158 31 A CA 0.824 52.920 52.037 0.099 0.000 0.661 31 A CB 0.524 19.697 19.000 0.289 0.000 0.801 31 A HN 0.020 8.090 8.150 -0.134 0.000 0.452 32 A N -2.501 120.335 122.820 0.025 0.000 2.049 32 A HA -0.366 3.934 4.320 -0.034 0.000 0.263 32 A C -0.970 176.699 177.584 0.141 0.000 1.316 32 A CA 0.519 52.575 52.037 0.032 0.000 0.759 32 A CB -1.714 17.288 19.000 0.002 0.000 1.141 32 A HN -0.078 7.891 8.150 -0.089 0.128 0.325 33 R N 2.694 123.350 120.500 0.260 0.000 2.734 33 R HA -0.007 4.513 4.340 0.300 0.000 0.266 33 R C -0.814 175.673 176.300 0.312 0.000 1.044 33 R CA -1.222 55.095 56.100 0.362 0.000 1.128 33 R CB -0.628 30.054 30.300 0.636 0.000 1.010 33 R HN -0.497 8.069 8.270 0.276 -0.130 0.461 34 P HA -0.097 4.417 4.420 0.157 0.000 0.273 34 P C 0.071 177.517 177.300 0.244 0.000 1.250 34 P CA 0.167 63.383 63.100 0.193 0.000 0.793 34 P CB 1.251 33.028 31.700 0.128 0.000 1.011 35 G N -1.813 107.088 108.800 0.167 0.000 3.211 35 G HA2 -0.233 3.776 3.960 0.082 0.000 0.206 35 G HA3 -0.233 3.815 3.960 0.148 0.000 0.206 35 G C -1.678 173.329 174.900 0.179 0.000 1.418 35 G CA -0.012 45.177 45.100 0.148 0.000 0.958 35 G HN 0.325 8.690 8.290 0.125 0.000 0.567 36 L N 0.916 122.303 121.223 0.275 0.000 2.465 36 L HA 0.435 4.851 4.340 0.126 0.000 0.257 36 L C -2.677 174.260 176.870 0.111 0.000 0.988 36 L CA -3.513 51.446 54.840 0.199 0.000 0.827 36 L CB 2.719 44.953 42.059 0.292 0.000 1.397 36 L HN -0.652 7.759 8.230 0.393 0.055 0.410 37 P HA 0.405 4.816 4.420 -0.014 0.000 0.271 37 P C -1.087 176.138 177.300 -0.126 0.000 1.218 37 P CA -1.821 61.258 63.100 -0.036 0.000 0.780 37 P CB -0.258 31.416 31.700 -0.043 0.000 0.901 38 P HA -0.284 3.917 4.420 -0.364 0.000 0.216 38 P C 1.519 178.597 177.300 -0.369 0.000 1.154 38 P CA 2.925 65.838 63.100 -0.311 0.000 0.865 38 P CB -0.028 31.488 31.700 -0.308 0.000 0.789 39 E N -1.510 118.529 120.200 -0.269 0.000 2.171 39 E HA -0.322 3.862 4.350 -0.277 0.000 0.197 39 E C 1.826 178.254 176.600 -0.287 0.000 0.997 39 E CA 3.391 59.639 56.400 -0.252 0.000 0.810 39 E CB -1.275 28.322 29.700 -0.173 0.000 0.738 39 E HN 0.388 8.612 8.360 -0.208 0.012 0.467 40 E N -3.436 116.607 120.200 -0.262 0.000 2.437 40 E HA -0.033 4.129 4.350 -0.313 0.000 0.189 40 E C -0.504 175.889 176.600 -0.347 0.000 1.054 40 E CA -0.710 55.532 56.400 -0.263 0.000 0.874 40 E CB -0.021 29.615 29.700 -0.108 0.000 1.011 40 E HN -0.223 7.865 8.360 -0.218 0.141 0.474 41 Q N -0.499 119.000 119.800 -0.503 0.000 2.256 41 Q HA 0.220 4.229 4.340 -0.551 0.000 0.257 41 Q C -1.478 174.329 176.000 -0.321 0.000 0.936 41 Q CA -0.547 54.820 55.803 -0.726 0.000 0.903 41 Q CB 1.894 29.871 28.738 -1.269 0.000 1.263 41 Q HN -0.108 7.676 8.270 -0.488 0.193 0.440 42 H N -3.308 115.738 119.070 -0.039 0.000 2.969 42 H HA 0.366 5.162 4.556 0.280 -0.072 0.304 42 H C 0.156 175.702 175.328 0.364 0.000 1.400 42 H CA -1.833 54.320 56.048 0.174 0.000 1.182 42 H CB 0.088 29.898 29.762 0.081 0.000 1.865 42 H HN -0.020 8.487 8.280 0.379 0.000 0.512 43 C N 1.125 120.634 119.300 0.348 0.000 2.396 43 C HA -0.425 4.229 4.460 0.323 0.000 0.277 43 C C 1.765 176.831 174.990 0.126 0.000 1.231 43 C CA 5.045 64.200 59.018 0.228 0.000 1.775 43 C CB -1.781 26.014 27.740 0.093 0.000 2.036 43 C HN 0.702 8.993 8.230 0.301 0.120 0.484 44 A N 0.213 122.996 122.820 -0.062 0.000 1.997 44 A HA -0.301 3.968 4.320 -0.085 0.000 0.221 44 A C 0.319 177.951 177.584 0.080 0.000 1.172 44 A CA 2.952 54.927 52.037 -0.103 0.000 0.645 44 A CB -0.423 18.342 19.000 -0.392 0.000 0.813 44 A HN 0.262 8.166 8.150 -0.237 0.103 0.454 45 N N -6.150 112.734 118.700 0.308 0.000 2.230 45 N HA 0.206 5.046 4.740 0.167 0.000 0.202 45 N C -1.374 174.170 175.510 0.058 0.000 1.119 45 N CA -1.363 51.873 53.050 0.310 0.000 0.851 45 N CB 1.063 39.916 38.487 0.609 0.000 0.990 45 N HN -0.168 8.341 8.380 0.491 0.165 0.497 46 C N 2.420 121.718 119.300 -0.004 0.000 2.482 46 C HA 0.368 4.440 4.460 -0.911 -0.159 0.378 46 C C 1.808 176.569 174.990 -0.382 0.000 1.284 46 C CA -0.045 58.761 59.018 -0.354 0.000 1.826 46 C CB 0.277 27.986 27.740 -0.053 0.000 2.473 46 C HN 0.453 8.574 8.230 0.128 0.186 0.562 47 Q N 10.189 129.591 119.800 -0.664 0.000 2.133 47 Q HA -0.331 3.756 4.340 -0.421 0.000 0.208 47 Q C 0.689 176.408 176.000 -0.469 0.000 0.991 47 Q CA 3.195 58.610 55.803 -0.646 0.000 0.867 47 Q CB -0.061 28.110 28.738 -0.945 0.000 0.911 47 Q HN 0.666 8.400 8.270 -0.894 0.000 0.417 48 F N -5.648 114.224 119.950 -0.129 0.000 2.811 48 F HA -0.069 4.419 4.527 -0.065 0.000 0.301 48 F C 0.248 176.019 175.800 -0.049 0.000 1.151 48 F CA -0.470 57.485 58.000 -0.075 0.000 1.412 48 F CB -0.454 38.509 39.000 -0.063 0.000 1.113 48 F HN -0.894 6.920 8.300 -0.794 0.010 0.579 49 M N 1.118 120.752 119.600 0.058 0.000 2.217 49 M HA -0.110 4.407 4.480 0.063 0.000 0.352 49 M C -0.723 175.596 176.300 0.032 0.000 1.376 49 M CA 0.336 55.661 55.300 0.042 0.000 1.107 49 M CB 1.023 33.629 32.600 0.009 0.000 1.723 49 M HN -0.483 7.619 8.290 -0.032 0.169 0.461 50 Q N 5.793 125.616 119.800 0.039 0.000 2.534 50 Q HA 0.194 4.549 4.340 0.025 0.000 0.223 50 Q C -0.773 175.240 176.000 0.020 0.000 1.239 50 Q CA -0.887 54.934 55.803 0.029 0.000 0.936 50 Q CB -1.422 27.337 28.738 0.035 0.000 1.457 50 Q HN 0.582 8.781 8.270 0.040 0.095 0.547 51 A N 5.360 128.187 122.820 0.012 0.000 1.917 51 A HA -0.318 4.009 4.320 0.012 0.000 0.219 51 A C 0.339 177.933 177.584 0.017 0.000 1.182 51 A CA 2.903 54.946 52.037 0.011 0.000 0.633 51 A CB -0.237 18.765 19.000 0.003 0.000 0.819 51 A HN -0.158 7.970 8.150 0.008 0.027 0.448 52 D N -1.729 118.680 120.400 0.015 0.000 2.934 52 D HA -0.039 4.610 4.640 0.016 0.000 0.237 52 D C -1.442 174.869 176.300 0.019 0.000 1.158 52 D CA -1.104 52.906 54.000 0.016 0.000 0.971 52 D CB -1.368 39.439 40.800 0.012 0.000 1.123 52 D HN -0.016 8.351 8.370 0.013 0.011 0.467 53 A N 0.101 122.936 122.820 0.025 0.000 2.354 53 A HA 0.138 4.473 4.320 0.026 0.000 0.269 53 A C -0.141 177.457 177.584 0.023 0.000 1.109 53 A CA -0.476 51.578 52.037 0.027 0.000 0.800 53 A CB 1.552 20.573 19.000 0.035 0.000 1.045 53 A HN -0.498 7.583 8.150 0.027 0.084 0.489 54 A N 4.021 126.852 122.820 0.019 0.000 2.897 54 A HA -0.231 4.097 4.320 0.013 0.000 0.287 54 A C -0.123 177.468 177.584 0.012 0.000 1.748 54 A CA 0.419 52.465 52.037 0.014 0.000 1.397 54 A CB -1.848 17.158 19.000 0.011 0.000 1.049 54 A HN 0.705 8.867 8.150 0.020 0.000 0.592 55 G N 0.462 109.271 108.800 0.015 0.000 2.173 55 G HA2 -0.204 3.761 3.960 0.009 0.000 0.142 55 G HA3 -0.204 3.758 3.960 0.004 0.000 0.142 55 G C -0.522 174.394 174.900 0.026 0.000 1.019 55 G CA -0.630 44.477 45.100 0.012 0.000 0.699 55 G HN -0.291 7.979 8.290 0.017 0.031 0.495 56 A N 0.880 123.723 122.820 0.038 0.000 2.507 56 A HA 0.035 4.531 4.320 0.084 -0.126 0.235 56 A C -0.639 176.985 177.584 0.067 0.000 1.070 56 A CA 0.598 52.672 52.037 0.061 0.000 0.768 56 A CB 1.247 20.277 19.000 0.051 0.000 1.011 56 A HN 0.028 8.094 8.150 0.031 0.103 0.502 57 T N 0.132 114.748 114.554 0.103 0.000 2.843 57 T HA 0.184 4.575 4.350 0.068 0.000 0.302 57 T C 0.171 174.936 174.700 0.110 0.000 1.232 57 T CA -1.448 60.712 62.100 0.100 0.000 1.009 57 T CB 1.597 70.531 68.868 0.109 0.000 1.254 57 T HN 0.358 8.572 8.240 0.140 0.109 0.504 58 D N 2.808 123.254 120.400 0.076 0.000 2.160 58 D HA -0.321 4.334 4.640 0.025 0.000 0.189 58 D C 0.616 176.927 176.300 0.019 0.000 1.003 58 D CA 3.741 57.766 54.000 0.041 0.000 0.846 58 D CB -0.040 40.779 40.800 0.031 0.000 0.949 58 D HN 0.463 8.874 8.370 0.068 0.000 0.446 59 E N -2.629 117.598 120.200 0.045 0.000 2.204 59 E HA -0.193 4.059 4.350 -0.164 0.000 0.194 59 E C -0.732 175.717 176.600 -0.251 0.000 0.989 59 E CA 2.035 58.378 56.400 -0.094 0.000 0.824 59 E CB 0.689 30.393 29.700 0.008 0.000 0.756 59 E HN 0.202 8.625 8.360 0.105 0.000 0.477 60 W N -2.595 118.701 121.300 -0.005 0.000 2.631 60 W HA 0.480 5.322 4.660 -0.005 -0.185 0.321 60 W C -1.292 175.216 176.519 -0.018 0.000 1.004 60 W CA -1.379 55.962 57.345 -0.007 0.000 1.291 60 W CB 1.768 31.229 29.460 0.002 0.000 1.300 60 W HN 0.048 8.211 8.180 0.259 0.172 0.422 61 K N 2.625 123.121 120.400 0.160 0.000 2.303 61 K HA 0.468 4.840 4.320 0.087 0.000 0.233 61 K C -0.961 175.678 176.600 0.065 0.000 1.046 61 K CA -2.291 54.045 56.287 0.082 0.000 0.895 61 K CB 3.831 36.345 32.500 0.024 0.000 1.220 61 K HN 0.499 8.825 8.250 0.126 0.000 0.470 62 G N -3.168 105.652 108.800 0.034 0.000 2.400 62 G HA2 0.418 4.385 3.960 0.012 0.000 0.333 62 G HA3 0.418 4.397 3.960 0.032 0.000 0.333 62 G C -2.493 172.405 174.900 -0.004 0.000 1.143 62 G CA -1.776 43.335 45.100 0.018 0.000 0.914 62 G HN -0.355 7.954 8.290 0.031 0.000 0.480 63 C N 3.520 122.801 119.300 -0.032 0.000 2.358 63 C HA 0.255 4.727 4.460 0.018 0.000 0.342 63 C C 1.128 176.196 174.990 0.129 0.000 1.234 63 C CA -1.564 57.457 59.018 0.005 0.000 1.969 63 C CB 1.733 29.359 27.740 -0.190 0.000 2.346 63 C HN 0.746 8.954 8.230 -0.036 0.000 0.525 64 Q N 8.456 128.329 119.800 0.123 0.000 2.133 64 Q HA -0.359 4.024 4.340 0.072 0.000 0.208 64 Q C 0.483 176.539 176.000 0.093 0.000 0.991 64 Q CA 3.079 58.937 55.803 0.092 0.000 0.867 64 Q CB 0.066 28.845 28.738 0.069 0.000 0.911 64 Q HN 0.838 9.181 8.270 0.122 0.000 0.417 65 L N -4.519 116.797 121.223 0.155 0.000 2.554 65 L HA -0.096 4.213 4.340 -0.052 0.000 0.226 65 L C -0.818 176.042 176.870 -0.016 0.000 1.137 65 L CA 0.901 55.749 54.840 0.014 0.000 0.863 65 L CB 0.911 42.892 42.059 -0.128 0.000 0.985 65 L HN -0.581 7.782 8.230 0.239 0.010 0.451 66 F N -3.024 116.888 119.950 -0.063 0.000 2.449 66 F HA 0.363 4.856 4.527 -0.056 0.000 0.329 66 F C -2.709 173.066 175.800 -0.041 0.000 1.245 66 F CA -3.408 54.554 58.000 -0.063 0.000 1.193 66 F CB -0.296 38.641 39.000 -0.105 0.000 1.425 66 F HN -0.337 8.032 8.300 0.433 0.191 0.544 67 P HA 0.085 4.544 4.420 0.066 0.000 0.277 67 P C 0.557 177.888 177.300 0.053 0.000 1.240 67 P CA -0.532 62.607 63.100 0.064 0.000 0.798 67 P CB 0.736 32.454 31.700 0.030 0.000 0.979 68 G N 0.925 109.746 108.800 0.035 0.000 2.187 68 G HA2 -0.341 3.627 3.960 0.012 0.000 0.261 68 G HA3 -0.341 3.628 3.960 0.015 0.000 0.261 68 G C -0.973 173.939 174.900 0.020 0.000 1.000 68 G CA 0.693 45.805 45.100 0.020 0.000 0.718 68 G HN 0.472 8.781 8.290 0.032 0.000 0.519 69 K N -3.165 117.258 120.400 0.038 0.000 2.466 69 K HA 0.336 4.718 4.320 -0.013 -0.070 0.277 69 K C -2.187 174.429 176.600 0.027 0.000 1.039 69 K CA -1.663 54.639 56.287 0.025 0.000 0.904 69 K CB 3.849 36.388 32.500 0.065 0.000 1.506 69 K HN -0.870 7.365 8.250 0.053 0.046 0.441 70 L N -2.290 118.946 121.223 0.021 0.000 2.409 70 L HA 0.566 5.026 4.340 0.066 -0.081 0.262 70 L C -1.616 175.395 176.870 0.234 0.000 0.992 70 L CA -1.326 53.578 54.840 0.106 0.000 0.817 70 L CB 4.483 46.636 42.059 0.157 0.000 1.350 70 L HN -0.018 8.205 8.230 -0.012 0.000 0.411 71 I N -1.816 118.830 120.570 0.127 0.000 2.437 71 I HA 0.563 4.882 4.170 0.248 0.000 0.298 71 I C -1.766 174.431 176.117 0.132 0.000 0.984 71 I CA -3.379 57.955 61.300 0.057 0.000 1.214 71 I CB 1.724 39.398 38.000 -0.544 0.000 1.365 71 I HN 0.867 9.115 8.210 0.064 0.000 0.469 72 N N 5.205 123.765 118.700 -0.232 0.000 2.454 72 N HA -0.097 3.943 4.740 -1.458 -0.174 0.260 72 N C 2.103 177.388 175.510 -0.374 0.000 1.218 72 N CA 0.817 53.304 53.050 -0.938 0.000 0.904 72 N CB 1.163 38.928 38.487 -1.203 0.000 1.065 72 N HN 0.285 8.752 8.380 0.146 0.000 0.462 73 V N 2.383 122.077 119.914 -0.368 0.000 2.626 73 V HA -0.205 3.815 4.120 -0.168 0.000 0.252 73 V C 0.590 176.493 176.094 -0.318 0.000 1.067 73 V CA 2.617 64.763 62.300 -0.257 0.000 1.081 73 V CB -0.716 30.967 31.823 -0.232 0.000 0.686 73 V HN 0.874 8.666 8.190 -0.475 0.113 0.468 74 N N 0.544 119.077 118.700 -0.278 0.000 2.313 74 N HA 0.143 4.855 4.740 -0.047 0.000 0.207 74 N C -0.846 174.639 175.510 -0.043 0.000 1.141 74 N CA -0.776 52.204 53.050 -0.117 0.000 0.830 74 N CB -0.061 38.374 38.487 -0.087 0.000 1.008 74 N HN 0.339 8.838 8.380 -0.340 -0.324 0.481 75 G N -1.936 106.838 108.800 -0.043 0.000 2.532 75 G HA2 0.213 4.224 3.960 -0.033 0.000 0.291 75 G HA3 0.213 4.241 3.960 0.059 -0.033 0.291 75 G C -2.952 172.108 174.900 0.267 0.000 1.349 75 G CA -1.147 43.980 45.100 0.045 0.000 1.038 75 G HN -0.033 8.002 8.290 -0.083 0.206 0.518 76 W N -2.274 119.057 121.300 0.051 0.000 3.298 76 W HA 0.154 4.919 4.660 0.174 0.000 0.302 76 W C -2.753 173.881 176.519 0.191 0.000 1.255 76 W CA 0.174 57.577 57.345 0.095 0.000 1.196 76 W CB 2.883 32.300 29.460 -0.071 0.000 1.364 76 W HN -0.000 8.301 8.180 0.203 0.000 0.566 77 S N 2.285 117.736 115.700 -0.415 0.000 2.685 77 S HA 0.800 5.483 4.470 -0.003 -0.214 0.282 77 S C -0.481 173.279 174.600 -1.401 0.000 1.159 77 S CA -1.775 56.150 58.200 -0.458 0.000 0.833 77 S CB 3.671 66.899 63.200 0.047 0.000 1.151 77 S HN -0.245 7.472 8.310 -0.989 0.000 0.485 78 A N 1.475 123.939 122.820 -0.595 0.000 1.865 78 A HA -0.208 3.935 4.320 -0.295 0.000 0.217 78 A C 1.138 178.618 177.584 -0.172 0.000 1.191 78 A CA 3.349 55.202 52.037 -0.307 0.000 0.623 78 A CB 0.066 19.086 19.000 0.034 0.000 0.826 78 A HN 0.749 8.797 8.150 -0.170 0.000 0.444 79 S N -1.734 113.925 115.700 -0.068 0.000 3.811 79 S HA -0.098 4.440 4.470 0.114 0.000 0.205 79 S C -0.539 174.180 174.600 0.198 0.000 1.445 79 S CA -1.095 57.143 58.200 0.064 0.000 1.097 79 S CB -1.906 61.281 63.200 -0.021 0.000 1.350 79 S HN -0.383 7.883 8.310 -0.073 0.000 0.471 80 W N 3.125 124.350 121.300 -0.125 0.000 2.417 80 W HA -0.066 4.539 4.660 -0.092 0.000 0.322 80 W C -1.209 175.318 176.519 0.014 0.000 1.166 80 W CA 2.819 60.087 57.345 -0.128 0.000 1.296 80 W CB 1.204 30.427 29.460 -0.394 0.000 1.198 80 W HN -0.488 7.661 8.180 0.100 0.091 0.457 81 T N -2.002 112.360 114.554 -0.320 0.000 0.957 81 T HA -0.401 3.680 4.350 -0.449 0.000 0.730 81 T C -1.141 172.643 174.700 -1.526 0.000 0.983 81 T CA 0.944 62.608 62.100 -0.726 0.000 3.858 81 T CB -0.715 67.856 68.868 -0.495 0.000 2.186 81 T HN -0.294 8.143 8.240 0.328 0.000 0.390 82 L N 5.007 125.207 121.223 -1.704 0.000 2.640 82 L HA -0.263 3.330 4.340 -1.444 -0.120 0.280 82 L C 0.119 176.604 176.870 -0.641 0.000 1.229 82 L CA 1.231 55.385 54.840 -1.144 0.000 0.919 82 L CB 0.670 42.477 42.059 -0.420 0.000 1.168 82 L HN 0.643 8.114 8.230 -1.265 0.000 0.496 83 K N 7.243 127.354 120.400 -0.481 0.000 2.320 83 K HA -0.275 3.813 4.320 -0.387 0.000 0.269 83 K C -1.024 175.445 176.600 -0.219 0.000 1.182 83 K CA 1.228 57.325 56.287 -0.318 0.000 1.190 83 K CB -0.439 31.944 32.500 -0.196 0.000 0.850 83 K HN 0.554 8.541 8.250 -0.439 0.000 0.467 84 A N 5.961 128.646 122.820 -0.224 0.000 2.749 84 A HA 0.259 4.513 4.320 -0.109 0.000 0.299 84 A C -1.370 176.142 177.584 -0.121 0.000 1.105 84 A CA -0.166 51.783 52.037 -0.146 0.000 0.987 84 A CB 0.196 19.112 19.000 -0.141 0.000 1.180 84 A HN 0.334 8.309 8.150 -0.291 0.000 0.528 85 G N 0.000 108.727 108.800 -0.121 0.000 5.446 85 G HA2 0.000 nan 3.960 nan 0.000 0.244 85 G HA3 0.000 3.901 3.960 -0.098 0.000 0.244 85 G CA 0.000 45.038 45.100 -0.103 0.000 0.502 85 G HN 0.000 8.135 8.290 -0.139 0.071 0.925