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 2kxe_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDEFVKGLMK NGYLITPSAY YLLVGHFNEG KFSLIELIKF AKSRETFIID DATA SEQUENCE DEIANEFLKS IGAEVELPQE IK 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 4.457 4.480 -0.038 0.000 0.000 1 M C 0.000 176.295 176.300 -0.009 0.000 0.000 1 M CA 0.000 55.266 55.300 -0.057 0.000 0.000 1 M CB 0.000 32.516 32.600 -0.141 0.000 0.000 2 D N -0.816 119.586 120.400 0.003 0.000 2.664 2 D HA 0.115 4.804 4.640 0.082 0.000 0.292 2 D C 0.017 176.379 176.300 0.104 0.000 1.214 2 D CA -0.571 53.483 54.000 0.091 0.000 0.932 2 D CB 1.461 42.384 40.800 0.205 0.000 1.420 2 D HN -0.618 7.723 8.370 -0.048 0.000 0.471 3 E N 1.009 121.307 120.200 0.164 0.000 2.051 3 E HA -0.269 4.150 4.350 0.115 0.000 0.192 3 E C 1.895 178.622 176.600 0.213 0.000 0.991 3 E CA 3.176 59.682 56.400 0.177 0.000 0.799 3 E CB -0.048 29.780 29.700 0.214 0.000 0.748 3 E HN 0.452 8.919 8.360 0.179 0.000 0.449 4 F N -0.851 119.158 119.950 0.099 0.000 2.134 4 F HA -0.290 4.058 4.527 -0.298 0.000 0.299 4 F C 1.492 177.248 175.800 -0.074 0.000 1.097 4 F CA 2.987 60.931 58.000 -0.093 0.000 1.264 4 F CB -0.088 38.881 39.000 -0.052 0.000 1.001 4 F HN -0.436 8.141 8.300 0.461 0.000 0.479 5 V N -1.642 118.222 119.914 -0.082 0.000 2.358 5 V HA -0.563 3.296 4.120 -0.434 0.000 0.246 5 V C 1.578 177.559 176.094 -0.189 0.000 1.047 5 V CA 3.987 66.121 62.300 -0.276 0.000 1.035 5 V CB -0.216 31.418 31.823 -0.315 0.000 0.658 5 V HN -0.248 8.020 8.190 0.129 0.000 0.452 6 K N -0.511 119.836 120.400 -0.089 0.000 2.155 6 K HA -0.235 4.048 4.320 -0.063 0.000 0.203 6 K C 2.813 179.384 176.600 -0.049 0.000 1.052 6 K CA 3.357 59.613 56.287 -0.053 0.000 0.948 6 K CB -0.371 32.123 32.500 -0.010 0.000 0.728 6 K HN 0.380 8.497 8.250 -0.039 0.109 0.448 7 G N -1.071 107.695 108.800 -0.057 0.000 2.422 7 G HA2 -0.212 3.745 3.960 -0.004 0.000 0.218 7 G HA3 -0.212 3.726 3.960 -0.036 0.000 0.218 7 G C 0.947 175.794 174.900 -0.088 0.000 1.146 7 G CA 1.834 46.906 45.100 -0.047 0.000 0.769 7 G HN 0.160 8.208 8.290 -0.052 0.211 0.547 8 L N 0.572 121.689 121.223 -0.177 0.000 2.044 8 L HA -0.260 4.010 4.340 -0.117 0.000 0.205 8 L C 2.103 178.985 176.870 0.020 0.000 1.075 8 L CA 2.342 57.109 54.840 -0.122 0.000 0.747 8 L CB 0.025 41.946 42.059 -0.231 0.000 0.903 8 L HN -0.789 7.274 8.230 -0.260 0.011 0.435 9 M N -0.702 118.880 119.600 -0.030 0.000 2.267 9 M HA -0.321 4.283 4.480 0.014 -0.115 0.263 9 M C 2.402 178.711 176.300 0.014 0.000 1.063 9 M CA 2.657 57.954 55.300 -0.005 0.000 1.090 9 M CB -0.376 32.201 32.600 -0.038 0.000 1.392 9 M HN -0.460 7.777 8.290 -0.089 0.000 0.422 10 K N -0.949 119.459 120.400 0.014 0.000 2.152 10 K HA -0.301 4.025 4.320 0.010 0.000 0.206 10 K C 0.987 177.617 176.600 0.050 0.000 1.048 10 K CA 2.464 58.765 56.287 0.022 0.000 0.933 10 K CB -0.217 32.294 32.500 0.018 0.000 0.721 10 K HN -0.380 7.740 8.250 -0.004 0.128 0.447 11 N N -2.903 115.865 118.700 0.113 0.000 2.321 11 N HA 0.179 4.986 4.740 0.111 0.000 0.242 11 N C -0.761 174.846 175.510 0.162 0.000 1.141 11 N CA -0.313 52.853 53.050 0.192 0.000 0.864 11 N CB 0.279 38.956 38.487 0.317 0.000 1.100 11 N HN -0.522 7.793 8.380 0.123 0.139 0.510 12 G N -1.999 106.823 108.800 0.037 0.000 2.225 12 G HA2 -0.444 3.477 3.960 -0.065 0.000 0.267 12 G HA3 -0.444 3.412 3.960 -0.173 0.000 0.267 12 G C -0.845 173.970 174.900 -0.142 0.000 1.024 12 G CA 1.051 46.097 45.100 -0.089 0.000 0.784 12 G HN -0.351 7.788 8.290 0.040 0.175 0.507 13 Y N -1.227 119.075 120.300 0.004 0.000 2.360 13 Y HA -0.000 4.624 4.550 0.124 0.000 0.337 13 Y C -0.841 175.051 175.900 -0.014 0.000 1.039 13 Y CA 0.214 58.332 58.100 0.030 0.000 1.109 13 Y CB 2.013 40.464 38.460 -0.015 0.000 1.201 13 Y HN -0.459 7.841 8.280 0.215 0.109 0.458 14 L N -0.039 121.272 121.223 0.146 0.000 2.322 14 L HA 0.464 4.803 4.340 -0.001 0.000 0.269 14 L C -0.891 175.980 176.870 0.001 0.000 1.012 14 L CA -1.402 53.462 54.840 0.040 0.000 0.815 14 L CB 3.137 45.221 42.059 0.041 0.000 1.295 14 L HN -0.194 8.148 8.230 0.187 0.000 0.438 15 I N -0.337 120.201 120.570 -0.053 0.000 2.656 15 I HA 0.338 4.643 4.170 -0.015 -0.144 0.292 15 I C -0.818 175.285 176.117 -0.023 0.000 1.144 15 I CA -1.614 59.658 61.300 -0.046 0.000 1.038 15 I CB 3.411 41.347 38.000 -0.106 0.000 1.244 15 I HN 0.139 8.306 8.210 -0.072 0.000 0.420 16 T N 5.575 120.145 114.554 0.026 0.000 2.904 16 T HA 0.540 4.904 4.350 0.023 0.000 0.290 16 T C 0.133 174.903 174.700 0.117 0.000 1.018 16 T CA -2.544 59.586 62.100 0.050 0.000 1.075 16 T CB 0.439 69.338 68.868 0.052 0.000 0.986 16 T HN -0.024 8.237 8.240 0.035 0.000 0.523 17 P HA -0.185 4.380 4.420 0.242 0.000 0.218 17 P C 1.309 178.823 177.300 0.357 0.000 1.149 17 P CA 1.917 65.163 63.100 0.243 0.000 0.817 17 P CB -0.213 31.625 31.700 0.229 0.000 0.785 18 S N -1.130 114.713 115.700 0.238 0.000 2.399 18 S HA -0.191 4.413 4.470 0.223 0.000 0.231 18 S C 0.815 175.535 174.600 0.200 0.000 1.022 18 S CA 2.520 60.840 58.200 0.200 0.000 0.983 18 S CB -0.668 62.600 63.200 0.113 0.000 0.803 18 S HN 0.201 8.591 8.310 0.173 0.024 0.480 19 A N 0.444 123.382 122.820 0.196 0.000 1.997 19 A HA 0.096 4.503 4.320 0.147 0.000 0.212 19 A C 0.898 178.639 177.584 0.262 0.000 1.178 19 A CA 1.257 53.404 52.037 0.184 0.000 0.698 19 A CB 0.638 19.724 19.000 0.142 0.000 0.842 19 A HN -0.579 7.555 8.150 0.187 0.129 0.458 20 Y N 1.028 121.425 120.300 0.162 0.000 2.200 20 Y HA -0.433 4.303 4.550 0.311 0.000 0.290 20 Y C 1.682 177.671 175.900 0.148 0.000 1.137 20 Y CA 3.747 61.953 58.100 0.176 0.000 1.163 20 Y CB 0.061 38.553 38.460 0.053 0.000 0.988 20 Y HN 0.048 8.459 8.280 0.357 0.083 0.518 21 Y N -3.123 117.227 120.300 0.083 0.000 2.315 21 Y HA -0.377 4.107 4.550 -0.110 0.000 0.288 21 Y C 1.903 177.779 175.900 -0.040 0.000 1.154 21 Y CA 4.659 62.748 58.100 -0.019 0.000 1.229 21 Y CB -0.324 38.170 38.460 0.057 0.000 0.980 21 Y HN -0.230 8.278 8.280 0.379 0.000 0.540 22 L N -3.185 118.131 121.223 0.155 0.000 2.262 22 L HA -0.105 4.288 4.340 0.090 0.000 0.197 22 L C 1.512 178.433 176.870 0.085 0.000 1.073 22 L CA 1.794 56.692 54.840 0.097 0.000 0.800 22 L CB 0.115 42.219 42.059 0.076 0.000 0.987 22 L HN -0.967 7.237 8.230 0.190 0.139 0.470 23 L N -1.437 119.861 121.223 0.125 0.000 2.127 23 L HA -0.418 4.028 4.340 0.177 0.000 0.211 23 L C 2.423 179.353 176.870 0.100 0.000 1.089 23 L CA 2.928 57.888 54.840 0.200 0.000 0.757 23 L CB -0.410 41.887 42.059 0.396 0.000 0.899 23 L HN 0.558 8.765 8.230 0.152 0.114 0.434 24 V N -1.147 118.704 119.914 -0.105 0.000 2.295 24 V HA -0.416 3.471 4.120 -0.388 0.000 0.246 24 V C 1.304 177.355 176.094 -0.072 0.000 1.049 24 V CA 4.690 66.829 62.300 -0.268 0.000 1.024 24 V CB -0.218 31.267 31.823 -0.564 0.000 0.648 24 V HN 0.214 8.210 8.190 -0.109 0.128 0.447 25 G N -2.190 106.613 108.800 0.004 0.000 2.422 25 G HA2 -0.362 3.603 3.960 0.008 0.000 0.218 25 G HA3 -0.362 3.639 3.960 0.068 0.000 0.218 25 G C 1.094 176.069 174.900 0.125 0.000 1.146 25 G CA 2.438 47.569 45.100 0.052 0.000 0.769 25 G HN -0.484 7.805 8.290 -0.001 0.000 0.547 26 H N 2.788 121.931 119.070 0.122 0.000 2.529 26 H HA -0.031 4.607 4.556 0.136 0.000 0.277 26 H C 0.751 176.299 175.328 0.366 0.000 0.999 26 H CA 2.311 58.506 56.048 0.245 0.000 1.256 26 H CB 0.413 30.322 29.762 0.244 0.000 1.402 26 H HN -0.621 7.844 8.280 0.309 0.000 0.566 27 F N 0.926 120.907 119.950 0.052 0.000 2.274 27 F HA 0.095 4.082 4.527 -0.900 0.000 0.288 27 F C 0.714 176.279 175.800 -0.392 0.000 1.069 27 F CA 2.056 59.729 58.000 -0.546 0.000 1.343 27 F CB 1.027 39.400 39.000 -1.045 0.000 1.089 27 F HN -0.086 8.237 8.300 0.299 0.157 0.517 28 N N -1.230 117.328 118.700 -0.237 0.000 2.120 28 N HA -0.347 4.199 4.740 -0.323 0.000 0.188 28 N C 2.008 177.368 175.510 -0.251 0.000 1.024 28 N CA 3.032 55.937 53.050 -0.243 0.000 0.852 28 N CB 0.123 38.549 38.487 -0.101 0.000 1.003 28 N HN 0.324 8.539 8.380 -0.078 0.118 0.424 29 E N -1.702 118.385 120.200 -0.187 0.000 2.160 29 E HA -0.206 4.065 4.350 -0.133 0.000 0.195 29 E C 0.583 177.048 176.600 -0.225 0.000 0.991 29 E CA 1.268 57.569 56.400 -0.166 0.000 0.810 29 E CB 0.446 30.072 29.700 -0.123 0.000 0.742 29 E HN -0.650 7.628 8.360 -0.137 0.000 0.466 30 G N -3.921 104.684 108.800 -0.325 0.000 2.141 30 G HA2 -0.315 3.359 3.960 -0.477 0.000 0.195 30 G HA3 -0.315 3.481 3.960 -0.273 0.000 0.195 30 G C 0.013 174.749 174.900 -0.272 0.000 1.012 30 G CA -0.165 44.729 45.100 -0.343 0.000 0.696 30 G HN -0.643 7.292 8.290 -0.368 0.134 0.508 31 K N 0.242 120.464 120.400 -0.297 0.000 2.021 31 K HA 0.031 4.218 4.320 -0.221 0.000 0.205 31 K C 0.569 177.147 176.600 -0.037 0.000 1.047 31 K CA 1.608 57.725 56.287 -0.283 0.000 0.943 31 K CB 0.943 32.922 32.500 -0.869 0.000 0.725 31 K HN -0.311 7.742 8.250 -0.329 0.000 0.439 32 F N -4.813 115.070 119.950 -0.111 0.000 2.579 32 F HA 0.302 4.873 4.527 0.072 0.000 0.324 32 F C -1.634 174.274 175.800 0.180 0.000 1.058 32 F CA -2.915 55.154 58.000 0.114 0.000 0.944 32 F CB 2.106 41.312 39.000 0.344 0.000 1.245 32 F HN -0.751 7.640 8.300 0.153 0.000 0.477 33 S N -0.009 115.765 115.700 0.123 0.000 2.690 33 S HA 0.307 4.744 4.470 -0.055 0.000 0.291 33 S C 0.835 175.585 174.600 0.250 0.000 1.138 33 S CA -1.906 56.342 58.200 0.080 0.000 1.013 33 S CB 2.362 65.613 63.200 0.085 0.000 1.053 33 S HN -0.097 8.631 8.310 0.319 -0.226 0.539 34 L N 2.622 124.032 121.223 0.311 0.000 2.079 34 L HA -0.262 4.204 4.340 0.209 0.000 0.210 34 L C 2.142 179.097 176.870 0.142 0.000 1.081 34 L CA 3.181 58.150 54.840 0.216 0.000 0.752 34 L CB -0.083 42.080 42.059 0.172 0.000 0.896 34 L HN 0.517 8.965 8.230 0.363 0.000 0.433 35 I N -2.064 118.587 120.570 0.136 0.000 2.335 35 I HA -0.495 3.711 4.170 0.060 0.000 0.251 35 I C 0.934 177.136 176.117 0.141 0.000 1.129 35 I CA 2.905 64.267 61.300 0.103 0.000 1.402 35 I CB -0.198 37.859 38.000 0.095 0.000 1.069 35 I HN -0.005 8.280 8.210 0.146 0.012 0.424 36 E N -0.878 119.466 120.200 0.239 0.000 2.107 36 E HA -0.330 4.191 4.350 0.284 0.000 0.191 36 E C 2.272 179.036 176.600 0.274 0.000 0.982 36 E CA 2.615 59.220 56.400 0.343 0.000 0.809 36 E CB -0.271 29.737 29.700 0.514 0.000 0.756 36 E HN -0.632 7.755 8.360 0.262 0.130 0.459 37 L N 0.497 121.822 121.223 0.169 0.000 2.017 37 L HA -0.281 3.520 4.340 -0.899 0.000 0.208 37 L C 1.598 178.358 176.870 -0.183 0.000 1.073 37 L CA 3.174 57.882 54.840 -0.220 0.000 0.745 37 L CB -0.146 41.944 42.059 0.052 0.000 0.894 37 L HN -0.598 7.735 8.230 0.318 0.088 0.432 38 I N -2.303 118.181 120.570 -0.143 0.000 2.394 38 I HA -0.592 3.304 4.170 -0.458 0.000 0.251 38 I C 1.948 178.022 176.117 -0.072 0.000 1.136 38 I CA 3.924 65.067 61.300 -0.263 0.000 1.425 38 I CB -0.502 37.310 38.000 -0.312 0.000 1.079 38 I HN -0.156 8.012 8.210 -0.070 0.000 0.425 39 K N -0.421 120.003 120.400 0.040 0.000 2.147 39 K HA -0.368 3.996 4.320 0.073 0.000 0.205 39 K C 1.902 178.593 176.600 0.151 0.000 1.049 39 K CA 3.415 59.766 56.287 0.106 0.000 0.936 39 K CB -0.394 32.198 32.500 0.153 0.000 0.722 39 K HN -0.548 7.637 8.250 0.055 0.099 0.446 40 F N -0.130 119.831 119.950 0.018 0.000 2.098 40 F HA -0.326 4.271 4.527 0.117 0.000 0.294 40 F C 0.966 176.776 175.800 0.017 0.000 1.107 40 F CA 2.968 60.998 58.000 0.050 0.000 1.234 40 F CB 0.188 39.201 39.000 0.022 0.000 1.002 40 F HN -0.598 7.722 8.300 0.232 0.119 0.472 41 A N -1.718 121.132 122.820 0.050 0.000 1.978 41 A HA -0.422 3.877 4.320 -0.035 0.000 0.220 41 A C 1.831 179.428 177.584 0.021 0.000 1.170 41 A CA 3.081 55.131 52.037 0.022 0.000 0.636 41 A CB -0.839 18.235 19.000 0.123 0.000 0.810 41 A HN -0.414 7.793 8.150 0.095 0.000 0.448 42 K N -3.201 117.222 120.400 0.038 0.000 2.032 42 K HA -0.339 4.045 4.320 0.107 0.000 0.209 42 K C 2.284 178.878 176.600 -0.009 0.000 1.048 42 K CA 2.868 59.188 56.287 0.054 0.000 0.927 42 K CB -0.579 31.957 32.500 0.061 0.000 0.712 42 K HN -0.380 7.864 8.250 0.035 0.026 0.441 43 S N -1.899 113.757 115.700 -0.074 0.000 2.399 43 S HA -0.196 4.242 4.470 -0.054 0.000 0.231 43 S C 1.591 176.114 174.600 -0.129 0.000 1.022 43 S CA 2.479 60.615 58.200 -0.106 0.000 0.983 43 S CB -0.262 62.841 63.200 -0.161 0.000 0.803 43 S HN -0.610 7.649 8.310 -0.085 0.000 0.480 44 R N -1.937 118.457 120.500 -0.178 0.000 2.240 44 R HA -0.010 4.250 4.340 -0.134 0.000 0.203 44 R C -0.519 175.749 176.300 -0.052 0.000 1.011 44 R CA 0.242 56.259 56.100 -0.138 0.000 1.007 44 R CB 0.705 30.898 30.300 -0.178 0.000 0.911 44 R HN -0.836 7.186 8.270 -0.220 0.116 0.468 45 E N -2.892 117.300 120.200 -0.014 0.000 2.257 45 E HA -0.260 4.123 4.350 0.054 0.000 0.217 45 E C -1.359 175.272 176.600 0.052 0.000 1.248 45 E CA 1.114 57.532 56.400 0.030 0.000 0.691 45 E CB -2.002 27.707 29.700 0.016 0.000 1.185 45 E HN -0.262 7.908 8.360 -0.020 0.178 0.377 46 T N -1.198 113.404 114.554 0.081 0.000 2.889 46 T HA 0.133 4.530 4.350 0.078 0.000 0.315 46 T C -1.787 172.997 174.700 0.139 0.000 1.291 46 T CA -1.142 60.989 62.100 0.052 0.000 1.028 46 T CB 1.398 70.230 68.868 -0.060 0.000 1.235 46 T HN -0.502 7.800 8.240 0.103 0.000 0.491 47 F N 1.086 121.005 119.950 -0.051 0.000 2.855 47 F HA 0.467 4.909 4.527 -0.140 0.000 0.317 47 F C -2.125 173.658 175.800 -0.027 0.000 1.169 47 F CA -2.222 55.674 58.000 -0.174 0.000 1.299 47 F CB -0.434 38.314 39.000 -0.420 0.000 0.962 47 F HN 0.138 8.167 8.300 -0.450 0.000 0.506 48 I N 1.266 121.708 120.570 -0.214 0.000 2.497 48 I HA 0.280 4.395 4.170 -0.093 0.000 0.284 48 I C -1.156 174.936 176.117 -0.042 0.000 1.060 48 I CA -0.696 60.499 61.300 -0.176 0.000 1.071 48 I CB 2.578 40.373 38.000 -0.342 0.000 1.216 48 I HN -0.722 7.314 8.210 -0.166 0.074 0.442 49 I N 9.015 129.594 120.570 0.015 0.000 2.269 49 I HA 0.045 4.238 4.170 0.039 0.000 0.293 49 I C -1.470 174.662 176.117 0.026 0.000 1.106 49 I CA -0.491 60.825 61.300 0.027 0.000 1.248 49 I CB -0.580 37.431 38.000 0.018 0.000 1.444 49 I HN 0.113 8.338 8.210 0.025 0.000 0.497 50 D N 6.181 126.596 120.400 0.025 0.000 2.487 50 D HA 0.404 5.067 4.640 0.037 0.000 0.262 50 D C 0.596 176.926 176.300 0.050 0.000 1.130 50 D CA -1.692 52.327 54.000 0.032 0.000 1.038 50 D CB 3.049 43.855 40.800 0.011 0.000 1.142 50 D HN -0.545 7.839 8.370 0.024 0.000 0.575 51 D N 0.858 121.288 120.400 0.051 0.000 2.182 51 D HA -0.339 4.336 4.640 0.058 0.000 0.201 51 D C 1.313 177.639 176.300 0.044 0.000 0.986 51 D CA 3.474 57.505 54.000 0.050 0.000 0.847 51 D CB 0.101 40.928 40.800 0.044 0.000 0.942 51 D HN 0.521 8.919 8.370 0.047 0.000 0.467 52 E N -1.022 119.205 120.200 0.044 0.000 2.077 52 E HA -0.232 4.144 4.350 0.043 0.000 0.193 52 E C 2.108 178.761 176.600 0.088 0.000 0.989 52 E CA 3.099 59.530 56.400 0.052 0.000 0.800 52 E CB -0.083 29.641 29.700 0.040 0.000 0.746 52 E HN 0.234 8.598 8.360 0.037 0.019 0.452 53 I N -0.766 119.867 120.570 0.104 0.000 2.286 53 I HA -0.295 4.047 4.170 0.287 0.000 0.245 53 I C 1.953 178.156 176.117 0.143 0.000 1.104 53 I CA 1.709 63.124 61.300 0.191 0.000 1.397 53 I CB -1.085 37.017 38.000 0.169 0.000 1.072 53 I HN -0.561 7.600 8.210 0.076 0.095 0.417 54 A N -0.104 122.756 122.820 0.067 0.000 1.940 54 A HA -0.418 3.907 4.320 0.009 0.000 0.219 54 A C 1.985 179.563 177.584 -0.010 0.000 1.176 54 A CA 3.496 55.547 52.037 0.023 0.000 0.631 54 A CB -0.905 18.113 19.000 0.030 0.000 0.814 54 A HN 0.287 8.477 8.150 0.066 0.000 0.446 55 N N -1.810 116.892 118.700 0.003 0.000 2.106 55 N HA -0.278 4.423 4.740 -0.065 0.000 0.188 55 N C 2.256 177.747 175.510 -0.032 0.000 1.029 55 N CA 3.513 56.547 53.050 -0.026 0.000 0.848 55 N CB 0.122 38.608 38.487 -0.001 0.000 1.007 55 N HN -0.235 8.152 8.380 0.030 0.011 0.423 56 E N -0.325 119.903 120.200 0.047 0.000 2.150 56 E HA -0.294 4.098 4.350 0.070 0.000 0.193 56 E C 2.329 178.892 176.600 -0.062 0.000 0.985 56 E CA 2.816 59.281 56.400 0.109 0.000 0.814 56 E CB -0.195 29.692 29.700 0.312 0.000 0.752 56 E HN -0.692 7.721 8.360 0.088 0.000 0.466 57 F N 1.821 121.440 119.950 -0.552 0.000 2.031 57 F HA -0.328 2.851 4.527 -2.246 0.000 0.295 57 F C 1.249 176.682 175.800 -0.611 0.000 1.133 57 F CA 3.057 60.359 58.000 -1.163 0.000 1.188 57 F CB -0.065 38.334 39.000 -1.001 0.000 0.974 57 F HN 0.098 8.250 8.300 -0.071 0.105 0.473 58 L N -2.716 118.155 121.223 -0.587 0.000 2.127 58 L HA -0.477 3.383 4.340 -0.801 0.000 0.211 58 L C 2.292 178.927 176.870 -0.393 0.000 1.089 58 L CA 3.090 57.576 54.840 -0.590 0.000 0.757 58 L CB -0.872 40.902 42.059 -0.475 0.000 0.899 58 L HN -0.247 7.790 8.230 -0.321 0.000 0.434 59 K N -2.058 118.180 120.400 -0.270 0.000 2.228 59 K HA -0.145 4.088 4.320 -0.145 0.000 0.202 59 K C 2.738 179.258 176.600 -0.132 0.000 1.051 59 K CA 2.218 58.412 56.287 -0.155 0.000 0.960 59 K CB -0.537 31.916 32.500 -0.078 0.000 0.743 59 K HN -0.367 7.623 8.250 -0.253 0.108 0.458 60 S N -0.387 115.213 115.700 -0.167 0.000 2.348 60 S HA -0.169 4.303 4.470 0.003 0.000 0.219 60 S C 1.964 176.485 174.600 -0.132 0.000 1.033 60 S CA 2.933 61.094 58.200 -0.065 0.000 0.974 60 S CB 0.352 63.619 63.200 0.113 0.000 0.868 60 S HN -0.308 7.705 8.310 -0.261 0.140 0.459 61 I N -5.468 114.910 120.570 -0.321 0.000 2.454 61 I HA -0.205 3.869 4.170 -0.160 0.000 0.254 61 I C 0.876 176.888 176.117 -0.175 0.000 1.156 61 I CA 0.979 62.110 61.300 -0.281 0.000 1.433 61 I CB 0.256 37.947 38.000 -0.516 0.000 1.082 61 I HN -0.209 7.678 8.210 -0.538 0.000 0.432 62 G N -0.956 107.735 108.800 -0.182 0.000 2.356 62 G HA2 -0.379 3.520 3.960 -0.102 0.000 0.233 62 G HA3 -0.379 3.534 3.960 -0.078 0.000 0.233 62 G C -1.577 173.264 174.900 -0.097 0.000 1.105 62 G CA -0.338 44.695 45.100 -0.111 0.000 0.861 62 G HN -0.561 7.556 8.290 -0.240 0.029 0.493 63 A N -1.280 121.457 122.820 -0.138 0.000 2.386 63 A HA 0.343 4.655 4.320 -0.012 0.000 0.308 63 A C -1.524 175.990 177.584 -0.118 0.000 1.128 63 A CA -1.301 50.692 52.037 -0.072 0.000 0.789 63 A CB 1.852 20.870 19.000 0.030 0.000 1.325 63 A HN 0.077 8.101 8.150 -0.210 0.000 0.437 64 E N -3.566 116.604 120.200 -0.049 0.000 2.476 64 E HA -0.270 4.071 4.350 -0.017 0.000 0.251 64 E C -1.045 175.519 176.600 -0.060 0.000 1.130 64 E CA 0.623 56.982 56.400 -0.069 0.000 0.736 64 E CB -1.557 28.044 29.700 -0.166 0.000 1.298 64 E HN 0.260 8.649 8.360 0.048 0.000 0.400 65 V N -5.521 114.368 119.914 -0.040 0.000 2.220 65 V HA -0.178 3.915 4.120 -0.045 0.000 0.236 65 V C -0.480 175.598 176.094 -0.027 0.000 1.314 65 V CA 0.889 63.167 62.300 -0.036 0.000 1.349 65 V CB -1.495 30.312 31.823 -0.027 0.000 1.428 65 V HN -0.099 8.064 8.190 -0.027 0.010 0.495 66 E N 6.395 126.577 120.200 -0.031 0.000 2.580 66 E HA 0.192 4.531 4.350 -0.018 0.000 0.248 66 E C -1.276 175.310 176.600 -0.023 0.000 1.018 66 E CA -0.895 55.491 56.400 -0.023 0.000 0.775 66 E CB 1.240 30.927 29.700 -0.020 0.000 1.378 66 E HN 0.107 8.417 8.360 -0.040 0.026 0.401 67 L N 4.572 125.783 121.223 -0.020 0.000 2.354 67 L HA 0.617 4.946 4.340 -0.019 0.000 0.269 67 L C -1.094 175.768 176.870 -0.014 0.000 1.005 67 L CA -2.287 52.542 54.840 -0.018 0.000 0.819 67 L CB 1.385 43.433 42.059 -0.018 0.000 1.311 67 L HN -0.077 8.237 8.230 -0.018 -0.095 0.423 68 P HA -0.067 4.348 4.420 -0.009 0.000 0.221 68 P C -0.337 176.958 177.300 -0.009 0.000 1.150 68 P CA 1.220 64.314 63.100 -0.010 0.000 0.800 68 P CB 0.893 32.587 31.700 -0.009 0.000 0.787 69 Q N -1.964 117.831 119.800 -0.009 0.000 2.525 69 Q HA -0.043 4.292 4.340 -0.007 0.000 0.203 69 Q C -1.102 174.893 176.000 -0.008 0.000 0.947 69 Q CA 0.031 55.829 55.803 -0.008 0.000 0.881 69 Q CB 0.843 29.576 28.738 -0.007 0.000 1.049 69 Q HN -0.463 7.775 8.270 -0.010 0.027 0.600 70 E N -1.499 118.695 120.200 -0.010 0.000 4.675 70 E HA -0.162 4.181 4.350 -0.012 0.000 0.163 70 E C -0.737 175.858 176.600 -0.008 0.000 1.720 70 E CA 0.206 56.599 56.400 -0.010 0.000 1.052 70 E CB -0.195 29.498 29.700 -0.011 0.000 1.047 70 E HN -0.239 8.115 8.360 -0.010 0.000 0.344 71 I N 2.075 122.641 120.570 -0.008 0.000 3.523 71 I HA 0.071 4.238 4.170 -0.005 0.000 0.244 71 I C 0.337 176.451 176.117 -0.006 0.000 1.110 71 I CA 0.382 61.679 61.300 -0.006 0.000 1.517 71 I CB 0.313 38.310 38.000 -0.005 0.000 1.505 71 I HN -0.093 8.112 8.210 -0.008 0.000 0.460 72 K N 0.000 120.397 120.400 -0.005 0.000 2.780 72 K HA 0.000 4.317 4.320 -0.006 0.000 0.191 72 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 72 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 72 K HN 0.000 8.247 8.250 -0.006 0.000 0.543