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 1qlk_1_A DATA FIRST_RESID 0 DATA SEQUENCE MSELEKAMVA LIDVFHQYSG REGDKHKLKK SELKELINNE LSHFLEEIKE DATA SEQUENCE QEVVDKVMET LDEDGDGECD FQEFMAFVSM VTTACHEFFE HE 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 M HA 0.000 4.486 4.480 0.010 0.000 0.227 0 M C 0.000 176.307 176.300 0.012 0.000 1.140 0 M CA 0.000 55.307 55.300 0.011 0.000 0.988 0 M CB 0.000 32.607 32.600 0.012 0.000 1.302 1 S N 2.965 118.673 115.700 0.012 0.000 2.533 1 S HA 0.071 4.548 4.470 0.012 0.000 0.282 1 S C 1.271 175.880 174.600 0.016 0.000 1.304 1 S CA -0.095 58.112 58.200 0.013 0.000 1.063 1 S CB 1.367 64.574 63.200 0.012 0.000 0.881 1 S HN -0.099 8.218 8.310 0.012 0.000 0.493 2 E N 7.707 127.917 120.200 0.016 0.000 2.110 2 E HA -0.215 4.147 4.350 0.021 0.000 0.193 2 E C 1.732 178.345 176.600 0.022 0.000 0.988 2 E CA 2.777 59.189 56.400 0.020 0.000 0.804 2 E CB -0.014 29.697 29.700 0.019 0.000 0.745 2 E HN 0.664 9.033 8.360 0.015 0.000 0.458 3 L N -1.799 119.435 121.223 0.019 0.000 2.079 3 L HA -0.262 4.091 4.340 0.022 0.000 0.210 3 L C 2.343 179.229 176.870 0.026 0.000 1.081 3 L CA 3.095 57.948 54.840 0.021 0.000 0.752 3 L CB -1.129 40.940 42.059 0.016 0.000 0.896 3 L HN -0.517 7.709 8.230 0.016 0.014 0.433 4 E N -1.642 118.572 120.200 0.024 0.000 2.077 4 E HA -0.350 4.016 4.350 0.027 0.000 0.193 4 E C 2.512 179.131 176.600 0.031 0.000 0.989 4 E CA 3.377 59.793 56.400 0.026 0.000 0.800 4 E CB -0.727 28.985 29.700 0.021 0.000 0.746 4 E HN -0.512 7.764 8.360 0.020 0.096 0.452 5 K N -0.554 119.864 120.400 0.031 0.000 2.057 5 K HA -0.202 4.139 4.320 0.035 0.000 0.206 5 K C 1.934 178.562 176.600 0.046 0.000 1.050 5 K CA 2.649 58.957 56.287 0.036 0.000 0.935 5 K CB -0.201 32.318 32.500 0.032 0.000 0.715 5 K HN -0.760 7.418 8.250 0.027 0.089 0.439 6 A N 0.006 122.853 122.820 0.045 0.000 1.898 6 A HA -0.280 4.076 4.320 0.060 0.000 0.216 6 A C 2.198 179.822 177.584 0.067 0.000 1.181 6 A CA 3.228 55.297 52.037 0.054 0.000 0.620 6 A CB -0.552 18.474 19.000 0.043 0.000 0.819 6 A HN -0.005 8.095 8.150 0.038 0.072 0.442 7 M N -2.454 117.182 119.600 0.060 0.000 2.117 7 M HA -0.397 4.133 4.480 0.084 0.000 0.262 7 M C 2.320 178.671 176.300 0.085 0.000 1.065 7 M CA 2.927 58.270 55.300 0.072 0.000 1.114 7 M CB -0.687 31.946 32.600 0.055 0.000 1.361 7 M HN 0.393 8.601 8.290 0.048 0.110 0.408 8 V N -0.191 119.765 119.914 0.070 0.000 2.358 8 V HA -0.428 3.735 4.120 0.072 0.000 0.246 8 V C 1.576 177.724 176.094 0.091 0.000 1.047 8 V CA 4.201 66.544 62.300 0.071 0.000 1.035 8 V CB -0.936 30.918 31.823 0.051 0.000 0.658 8 V HN -0.418 7.801 8.190 0.058 0.006 0.452 9 A N 0.061 122.934 122.820 0.089 0.000 1.898 9 A HA -0.237 4.140 4.320 0.095 0.000 0.216 9 A C 2.045 179.712 177.584 0.139 0.000 1.181 9 A CA 3.283 55.380 52.037 0.101 0.000 0.620 9 A CB -0.775 18.277 19.000 0.086 0.000 0.819 9 A HN -0.030 8.097 8.150 0.077 0.069 0.442 10 L N -1.036 120.278 121.223 0.152 0.000 1.994 10 L HA -0.315 4.158 4.340 0.222 0.000 0.208 10 L C 1.930 178.963 176.870 0.273 0.000 1.071 10 L CA 3.190 58.158 54.840 0.214 0.000 0.745 10 L CB -0.081 42.099 42.059 0.201 0.000 0.892 10 L HN 0.235 8.432 8.230 0.127 0.109 0.431 11 I N -2.164 118.554 120.570 0.245 0.000 2.286 11 I HA -0.552 3.842 4.170 0.373 0.000 0.245 11 I C 1.674 177.955 176.117 0.273 0.000 1.104 11 I CA 4.282 65.745 61.300 0.272 0.000 1.397 11 I CB -0.486 37.613 38.000 0.165 0.000 1.072 11 I HN -0.586 7.740 8.210 0.194 0.000 0.417 12 D N 0.410 120.928 120.400 0.195 0.000 2.097 12 D HA -0.258 4.477 4.640 0.158 0.000 0.195 12 D C 2.380 178.798 176.300 0.195 0.000 0.989 12 D CA 3.535 57.633 54.000 0.165 0.000 0.827 12 D CB -0.177 40.685 40.800 0.102 0.000 0.966 12 D HN 0.135 8.488 8.370 0.163 0.114 0.456 13 V N -0.415 119.611 119.914 0.188 0.000 2.343 13 V HA -0.443 3.773 4.120 0.159 0.000 0.247 13 V C 1.710 177.915 176.094 0.186 0.000 1.051 13 V CA 3.946 66.349 62.300 0.171 0.000 1.036 13 V CB -0.319 31.585 31.823 0.136 0.000 0.654 13 V HN -0.050 8.248 8.190 0.180 0.000 0.451 14 F N 0.599 120.583 119.950 0.057 0.000 2.126 14 F HA -0.497 3.948 4.527 -0.138 0.000 0.299 14 F C 1.302 177.163 175.800 0.102 0.000 1.096 14 F CA 4.151 62.147 58.000 -0.006 0.000 1.255 14 F CB 0.154 39.181 39.000 0.044 0.000 0.997 14 F HN -0.757 7.753 8.300 0.350 0.000 0.479 15 H N 0.784 119.987 119.070 0.223 0.000 2.293 15 H HA -0.328 4.290 4.556 0.103 0.000 0.300 15 H C 2.697 178.014 175.328 -0.019 0.000 1.082 15 H CA 3.890 59.998 56.048 0.099 0.000 1.308 15 H CB 0.305 30.142 29.762 0.125 0.000 1.375 15 H HN -0.418 8.161 8.280 0.498 0.000 0.495 16 Q N -2.130 117.817 119.800 0.245 0.000 2.079 16 Q HA -0.347 4.078 4.340 0.142 0.000 0.200 16 Q C 1.900 177.923 176.000 0.040 0.000 0.974 16 Q CA 2.675 58.554 55.803 0.126 0.000 0.840 16 Q CB 0.292 29.079 28.738 0.082 0.000 0.898 16 Q HN -0.448 7.968 8.270 0.243 0.000 0.430 17 Y N -0.958 119.289 120.300 -0.088 0.000 2.200 17 Y HA -0.277 4.216 4.550 -0.094 0.000 0.290 17 Y C 2.125 177.883 175.900 -0.237 0.000 1.137 17 Y CA 2.765 60.777 58.100 -0.147 0.000 1.163 17 Y CB 0.947 39.309 38.460 -0.163 0.000 0.988 17 Y HN 0.251 8.515 8.280 0.162 0.114 0.518 18 S N -1.019 114.568 115.700 -0.188 0.000 2.489 18 S HA -0.047 4.512 4.470 -0.214 -0.217 0.228 18 S C 2.244 176.710 174.600 -0.223 0.000 0.995 18 S CA 2.655 60.655 58.200 -0.334 0.000 0.934 18 S CB -0.031 62.680 63.200 -0.816 0.000 0.771 18 S HN 0.006 8.044 8.310 -0.271 0.109 0.522 19 G N 0.918 109.626 108.800 -0.153 0.000 2.848 19 G HA2 -0.070 3.838 3.960 -0.086 0.000 0.208 19 G HA3 -0.070 3.891 3.960 0.001 0.000 0.208 19 G C -0.325 174.522 174.900 -0.090 0.000 1.152 19 G CA -0.039 45.015 45.100 -0.077 0.000 0.789 19 G HN -0.468 7.606 8.290 -0.124 0.142 0.531 20 R N -0.895 119.515 120.500 -0.150 0.000 2.081 20 R HA -0.192 4.068 4.340 -0.132 0.000 0.235 20 R C 0.181 176.414 176.300 -0.111 0.000 1.131 20 R CA 1.885 57.891 56.100 -0.158 0.000 0.960 20 R CB 0.374 30.518 30.300 -0.260 0.000 0.856 20 R HN -0.662 7.416 8.270 -0.195 0.075 0.436 21 E N -2.819 117.319 120.200 -0.104 0.000 2.232 21 E HA 0.154 4.467 4.350 -0.062 0.000 0.265 21 E C 0.268 176.838 176.600 -0.051 0.000 1.001 21 E CA -1.476 54.882 56.400 -0.069 0.000 0.870 21 E CB 0.464 30.126 29.700 -0.063 0.000 1.175 21 E HN -0.743 7.543 8.360 -0.123 0.000 0.407 22 G N -0.704 108.075 108.800 -0.034 0.000 2.501 22 G HA2 -0.275 3.673 3.960 -0.020 0.000 0.220 22 G HA3 -0.275 3.676 3.960 -0.016 0.000 0.220 22 G C -0.812 174.078 174.900 -0.017 0.000 1.114 22 G CA 1.001 46.088 45.100 -0.021 0.000 0.757 22 G HN 0.265 8.535 8.290 -0.033 0.000 0.559 23 D N 1.010 121.396 120.400 -0.023 0.000 2.393 23 D HA 0.128 4.773 4.640 0.010 0.000 0.232 23 D C -0.351 175.932 176.300 -0.029 0.000 1.192 23 D CA 0.197 54.190 54.000 -0.011 0.000 0.882 23 D CB -0.322 40.470 40.800 -0.013 0.000 1.038 23 D HN -0.100 8.187 8.370 -0.032 0.064 0.499 24 K N 0.415 120.811 120.400 -0.007 0.000 2.367 24 K HA 0.027 4.278 4.320 -0.115 0.000 0.195 24 K C -0.307 176.323 176.600 0.051 0.000 1.060 24 K CA 0.667 56.925 56.287 -0.048 0.000 1.022 24 K CB 0.770 33.230 32.500 -0.067 0.000 0.894 24 K HN -0.332 7.930 8.250 0.020 0.000 0.540 25 H N -0.337 118.725 119.070 -0.013 0.000 2.575 25 H HA 0.038 4.631 4.556 0.061 0.000 0.267 25 H C -1.374 174.021 175.328 0.111 0.000 0.966 25 H CA 0.102 56.178 56.048 0.046 0.000 1.165 25 H CB 0.721 30.497 29.762 0.023 0.000 1.433 25 H HN 0.171 8.546 8.280 0.157 0.000 0.544 26 K N -5.639 114.805 120.400 0.075 0.000 2.533 26 K HA 0.115 4.474 4.320 0.066 0.000 0.272 26 K C -2.239 174.388 176.600 0.046 0.000 0.985 26 K CA -1.804 54.503 56.287 0.033 0.000 0.876 26 K CB 2.489 34.968 32.500 -0.035 0.000 1.452 26 K HN -0.923 7.331 8.250 0.079 0.043 0.439 27 L N 1.397 122.659 121.223 0.065 0.000 2.317 27 L HA 0.282 4.746 4.340 -0.011 -0.130 0.281 27 L C -0.838 176.044 176.870 0.020 0.000 1.024 27 L CA -1.014 53.845 54.840 0.031 0.000 0.810 27 L CB 2.965 45.065 42.059 0.068 0.000 1.240 27 L HN 0.034 8.316 8.230 0.087 0.000 0.427 28 K N 3.426 123.830 120.400 0.006 0.000 2.109 28 K HA 0.248 4.573 4.320 0.008 0.000 0.243 28 K C 1.610 178.216 176.600 0.009 0.000 1.006 28 K CA -1.495 54.796 56.287 0.006 0.000 0.917 28 K CB 1.461 33.961 32.500 -0.001 0.000 1.081 28 K HN -0.036 8.212 8.250 -0.003 0.000 0.468 29 K N 1.187 121.592 120.400 0.008 0.000 2.057 29 K HA -0.360 3.966 4.320 0.009 0.000 0.207 29 K C 2.527 179.131 176.600 0.008 0.000 1.049 29 K CA 4.227 60.519 56.287 0.008 0.000 0.931 29 K CB -0.263 32.242 32.500 0.008 0.000 0.714 29 K HN 0.703 8.957 8.250 0.007 0.000 0.440 30 S N -1.280 114.424 115.700 0.007 0.000 2.368 30 S HA -0.236 4.239 4.470 0.009 0.000 0.224 30 S C 1.882 176.491 174.600 0.015 0.000 1.029 30 S CA 2.564 60.768 58.200 0.008 0.000 0.988 30 S CB -0.424 62.778 63.200 0.003 0.000 0.838 30 S HN -0.089 8.224 8.310 0.005 0.000 0.462 31 E N 2.421 122.631 120.200 0.016 0.000 2.110 31 E HA -0.224 4.156 4.350 0.051 0.000 0.193 31 E C 2.190 178.820 176.600 0.050 0.000 0.988 31 E CA 2.605 59.031 56.400 0.043 0.000 0.804 31 E CB -0.250 29.472 29.700 0.036 0.000 0.745 31 E HN 0.023 8.388 8.360 0.009 0.000 0.458 32 L N -0.309 120.923 121.223 0.014 0.000 2.042 32 L HA -0.362 3.952 4.340 -0.045 0.000 0.210 32 L C 1.149 178.005 176.870 -0.022 0.000 1.076 32 L CA 3.236 58.063 54.840 -0.022 0.000 0.749 32 L CB -0.237 41.808 42.059 -0.024 0.000 0.893 32 L HN -0.503 7.722 8.230 0.011 0.011 0.432 33 K N -1.217 119.184 120.400 0.001 0.000 2.057 33 K HA -0.466 3.855 4.320 0.001 0.000 0.207 33 K C 2.078 178.693 176.600 0.025 0.000 1.049 33 K CA 3.633 59.926 56.287 0.009 0.000 0.931 33 K CB -0.357 32.153 32.500 0.016 0.000 0.714 33 K HN -0.733 7.521 8.250 0.007 0.000 0.440 34 E N -0.671 119.557 120.200 0.047 0.000 2.077 34 E HA -0.371 4.020 4.350 0.068 0.000 0.193 34 E C 2.546 179.211 176.600 0.108 0.000 0.989 34 E CA 2.828 59.280 56.400 0.086 0.000 0.800 34 E CB -0.118 29.649 29.700 0.113 0.000 0.746 34 E HN -0.718 7.590 8.360 0.044 0.079 0.452 35 L N 0.283 121.544 121.223 0.064 0.000 2.012 35 L HA -0.293 3.998 4.340 -0.080 0.000 0.210 35 L C 1.579 178.420 176.870 -0.049 0.000 1.073 35 L CA 3.100 57.898 54.840 -0.071 0.000 0.748 35 L CB -0.098 41.829 42.059 -0.219 0.000 0.891 35 L HN -0.368 7.814 8.230 0.056 0.082 0.431 36 I N -3.282 117.261 120.570 -0.046 0.000 2.315 36 I HA -0.613 3.558 4.170 0.002 0.000 0.248 36 I C 2.223 178.369 176.117 0.049 0.000 1.117 36 I CA 3.864 65.162 61.300 -0.002 0.000 1.404 36 I CB -0.419 37.579 38.000 -0.003 0.000 1.071 36 I HN -0.620 7.556 8.210 -0.058 0.000 0.419 37 N N -1.294 117.435 118.700 0.048 0.000 2.381 37 N HA -0.313 4.464 4.740 0.060 0.000 0.182 37 N C 1.797 177.350 175.510 0.072 0.000 1.025 37 N CA 2.243 55.329 53.050 0.059 0.000 0.888 37 N CB 0.110 38.628 38.487 0.051 0.000 0.965 37 N HN -0.115 8.218 8.380 0.037 0.069 0.438 38 N N -0.473 118.276 118.700 0.082 0.000 2.002 38 N HA -0.253 4.547 4.740 0.101 0.000 0.199 38 N C 0.793 176.357 175.510 0.089 0.000 1.067 38 N CA 2.819 55.928 53.050 0.098 0.000 0.870 38 N CB 0.474 39.029 38.487 0.114 0.000 1.073 38 N HN -0.086 8.193 8.380 0.075 0.146 0.432 39 E N -4.975 115.284 120.200 0.098 0.000 2.749 39 E HA 0.110 4.518 4.350 0.096 0.000 0.157 39 E C -0.526 176.165 176.600 0.151 0.000 0.887 39 E CA 0.073 56.536 56.400 0.106 0.000 1.369 39 E CB 0.262 30.017 29.700 0.092 0.000 1.005 39 E HN 0.020 8.439 8.360 0.098 0.000 0.469 40 L N -0.021 121.306 121.223 0.174 0.000 2.611 40 L HA 0.092 4.647 4.340 0.359 0.000 0.229 40 L C 0.526 177.575 176.870 0.299 0.000 1.137 40 L CA 0.060 55.072 54.840 0.286 0.000 0.901 40 L CB -0.631 41.582 42.059 0.257 0.000 1.098 40 L HN -0.697 7.614 8.230 0.135 0.000 0.456 41 S N -2.024 113.797 115.700 0.201 0.000 2.500 41 S HA -0.295 4.397 4.470 0.161 -0.125 0.239 41 S C 0.317 175.011 174.600 0.156 0.000 0.989 41 S CA 1.944 60.241 58.200 0.161 0.000 0.951 41 S CB -0.617 62.650 63.200 0.111 0.000 0.759 41 S HN -0.186 8.131 8.310 0.165 0.092 0.523 42 H N 2.327 121.435 119.070 0.062 0.000 2.319 42 H HA -0.253 4.269 4.556 -0.058 0.000 0.299 42 H C 0.703 175.964 175.328 -0.111 0.000 1.092 42 H CA 2.718 58.718 56.048 -0.080 0.000 1.302 42 H CB 0.292 29.924 29.762 -0.218 0.000 1.373 42 H HN -0.426 7.950 8.280 0.274 0.068 0.497 43 F N -3.830 116.142 119.950 0.036 0.000 2.206 43 F HA -0.222 4.237 4.527 -0.114 0.000 0.298 43 F C 0.112 175.902 175.800 -0.017 0.000 1.090 43 F CA 2.658 60.646 58.000 -0.020 0.000 1.323 43 F CB 0.769 39.815 39.000 0.076 0.000 1.028 43 F HN -0.848 7.648 8.300 0.327 0.000 0.492 44 L N -3.032 118.322 121.223 0.220 0.000 2.362 44 L HA 0.211 4.613 4.340 0.103 0.000 0.275 44 L C -1.470 175.455 176.870 0.092 0.000 0.998 44 L CA -0.811 54.113 54.840 0.139 0.000 0.820 44 L CB 1.991 44.155 42.059 0.175 0.000 1.270 44 L HN -0.890 7.509 8.230 0.281 0.000 0.415 45 E N 2.777 123.010 120.200 0.055 0.000 2.968 45 E HA -0.001 4.381 4.350 0.054 0.000 0.202 45 E C -0.247 176.376 176.600 0.038 0.000 0.979 45 E CA -0.038 56.387 56.400 0.042 0.000 1.192 45 E CB 0.883 30.594 29.700 0.019 0.000 1.059 45 E HN 0.432 8.820 8.360 0.047 0.000 0.470 46 E N -0.506 119.721 120.200 0.045 0.000 2.465 46 E HA 0.095 4.462 4.350 0.029 0.000 0.195 46 E C -1.369 175.254 176.600 0.038 0.000 1.028 46 E CA -0.887 55.535 56.400 0.037 0.000 0.899 46 E CB 0.170 29.892 29.700 0.036 0.000 1.032 46 E HN -0.060 8.334 8.360 0.057 0.000 0.468 47 I N 0.275 120.871 120.570 0.044 0.000 2.533 47 I HA -0.122 4.072 4.170 0.039 0.000 0.284 47 I C 0.123 176.258 176.117 0.032 0.000 1.109 47 I CA 0.503 61.827 61.300 0.040 0.000 1.412 47 I CB -0.764 37.263 38.000 0.046 0.000 1.396 47 I HN -0.283 7.885 8.210 0.049 0.072 0.543 48 K N 4.842 125.259 120.400 0.027 0.000 3.157 48 K HA 0.101 4.434 4.320 0.022 0.000 0.227 48 K C -0.378 176.234 176.600 0.019 0.000 2.067 48 K CA -0.576 55.724 56.287 0.022 0.000 1.439 48 K CB 0.562 33.074 32.500 0.019 0.000 2.372 48 K HN 0.367 8.633 8.250 0.027 0.000 0.557 49 E N 0.502 120.713 120.200 0.019 0.000 2.222 49 E HA 0.202 4.561 4.350 0.015 0.000 0.272 49 E C 1.185 177.795 176.600 0.017 0.000 0.982 49 E CA -1.228 55.182 56.400 0.016 0.000 0.842 49 E CB 1.216 30.925 29.700 0.014 0.000 1.144 49 E HN 0.008 8.379 8.360 0.020 0.000 0.397 50 Q N 2.045 121.854 119.800 0.015 0.000 2.226 50 Q HA -0.382 3.969 4.340 0.017 0.000 0.204 50 Q C 1.683 177.693 176.000 0.016 0.000 0.975 50 Q CA 3.111 58.924 55.803 0.016 0.000 0.866 50 Q CB -0.030 28.715 28.738 0.013 0.000 0.915 50 Q HN 0.674 8.952 8.270 0.014 0.000 0.440 51 E N -1.044 119.166 120.200 0.015 0.000 2.160 51 E HA -0.271 4.087 4.350 0.014 0.000 0.195 51 E C 1.592 178.203 176.600 0.019 0.000 0.991 51 E CA 2.823 59.233 56.400 0.015 0.000 0.810 51 E CB -1.605 28.103 29.700 0.013 0.000 0.742 51 E HN 0.374 8.715 8.360 0.014 0.027 0.466 52 V N 0.452 120.379 119.914 0.021 0.000 2.287 52 V HA -0.405 3.730 4.120 0.026 0.000 0.248 52 V C 1.914 178.027 176.094 0.031 0.000 1.053 52 V CA 4.106 66.422 62.300 0.027 0.000 1.027 52 V CB -0.592 31.248 31.823 0.030 0.000 0.646 52 V HN -0.436 7.649 8.190 0.020 0.117 0.447 53 V N -0.020 119.911 119.914 0.029 0.000 2.295 53 V HA -0.504 3.638 4.120 0.036 0.000 0.246 53 V C 1.913 178.023 176.094 0.027 0.000 1.049 53 V CA 4.575 66.892 62.300 0.029 0.000 1.024 53 V CB -0.496 31.341 31.823 0.022 0.000 0.648 53 V HN -0.742 7.464 8.190 0.026 0.000 0.447 54 D N -0.553 119.860 120.400 0.022 0.000 2.097 54 D HA -0.329 4.323 4.640 0.019 0.000 0.195 54 D C 1.858 178.171 176.300 0.022 0.000 0.989 54 D CA 3.489 57.500 54.000 0.020 0.000 0.827 54 D CB -0.249 40.560 40.800 0.016 0.000 0.966 54 D HN -0.585 7.797 8.370 0.021 0.000 0.456 55 K N -0.309 120.104 120.400 0.023 0.000 2.057 55 K HA -0.332 3.999 4.320 0.018 0.000 0.207 55 K C 2.575 179.193 176.600 0.029 0.000 1.049 55 K CA 3.153 59.453 56.287 0.022 0.000 0.931 55 K CB -0.064 32.448 32.500 0.021 0.000 0.714 55 K HN -0.080 8.183 8.250 0.022 0.000 0.440 56 V N -0.267 119.671 119.914 0.039 0.000 2.427 56 V HA -0.347 3.805 4.120 0.054 0.000 0.248 56 V C 1.946 178.077 176.094 0.062 0.000 1.051 56 V CA 3.887 66.222 62.300 0.058 0.000 1.048 56 V CB -0.082 31.789 31.823 0.079 0.000 0.666 56 V HN 0.064 8.277 8.190 0.038 0.000 0.456 57 M N -0.159 119.469 119.600 0.047 0.000 2.108 57 M HA -0.507 4.004 4.480 0.051 0.000 0.261 57 M C 1.629 177.951 176.300 0.036 0.000 1.066 57 M CA 3.964 59.289 55.300 0.042 0.000 1.107 57 M CB -0.080 32.537 32.600 0.027 0.000 1.356 57 M HN 0.440 8.564 8.290 0.040 0.190 0.406 58 E N -1.892 118.324 120.200 0.028 0.000 2.110 58 E HA -0.286 4.250 4.350 0.018 -0.176 0.193 58 E C 2.397 179.008 176.600 0.019 0.000 0.988 58 E CA 2.901 59.313 56.400 0.020 0.000 0.804 58 E CB -0.238 29.471 29.700 0.015 0.000 0.745 58 E HN -0.467 7.903 8.360 0.027 0.007 0.458 59 T N 0.041 114.609 114.554 0.023 0.000 2.708 59 T HA -0.268 4.083 4.350 0.003 0.000 0.266 59 T C 1.309 176.016 174.700 0.013 0.000 1.037 59 T CA 3.513 65.621 62.100 0.013 0.000 1.146 59 T CB -0.199 68.678 68.868 0.014 0.000 0.865 59 T HN -0.733 7.414 8.240 0.029 0.110 0.435 60 L N -6.129 115.117 121.223 0.039 0.000 2.554 60 L HA 0.133 4.478 4.340 0.009 0.000 0.226 60 L C -1.151 175.733 176.870 0.023 0.000 1.137 60 L CA 0.204 55.067 54.840 0.039 0.000 0.863 60 L CB 0.336 42.462 42.059 0.111 0.000 0.985 60 L HN -0.987 7.278 8.230 0.058 0.000 0.451 61 D N -0.305 120.108 120.400 0.021 0.000 2.339 61 D HA -0.035 4.615 4.640 0.017 0.000 0.256 61 D C -0.097 176.205 176.300 0.004 0.000 1.214 61 D CA 1.065 55.074 54.000 0.014 0.000 0.877 61 D CB -0.011 40.798 40.800 0.015 0.000 1.111 61 D HN -0.855 7.347 8.370 0.024 0.182 0.478 62 E N 3.741 123.942 120.200 0.001 0.000 2.127 62 E HA -0.056 4.290 4.350 -0.007 0.000 0.191 62 E C 0.444 177.043 176.600 -0.001 0.000 0.964 62 E CA 1.420 57.817 56.400 -0.004 0.000 0.832 62 E CB 0.553 30.248 29.700 -0.008 0.000 0.790 62 E HN 0.302 8.664 8.360 0.004 0.000 0.465 63 D N -2.396 118.005 120.400 0.002 0.000 2.369 63 D HA -0.001 4.640 4.640 0.002 0.000 0.211 63 D C 0.407 176.710 176.300 0.004 0.000 1.077 63 D CA -0.678 53.324 54.000 0.003 0.000 0.842 63 D CB -0.289 40.513 40.800 0.004 0.000 0.947 63 D HN -0.270 8.102 8.370 0.004 0.000 0.509 64 G N -0.011 108.793 108.800 0.006 0.000 2.393 64 G HA2 -0.374 3.591 3.960 0.008 0.000 0.299 64 G HA3 -0.374 3.590 3.960 0.006 0.000 0.299 64 G C 0.212 175.116 174.900 0.007 0.000 0.990 64 G CA 1.191 46.295 45.100 0.007 0.000 1.118 64 G HN -0.049 8.185 8.290 0.006 0.059 0.513 65 D N -0.997 119.408 120.400 0.008 0.000 2.355 65 D HA -0.121 4.522 4.640 0.006 0.000 0.218 65 D C 1.676 177.981 176.300 0.007 0.000 1.004 65 D CA -0.284 53.720 54.000 0.007 0.000 0.880 65 D CB 0.189 40.993 40.800 0.006 0.000 0.911 65 D HN -0.601 7.918 8.370 0.009 -0.144 0.528 66 G N -1.794 107.012 108.800 0.009 0.000 2.199 66 G HA2 -0.420 3.546 3.960 0.010 0.000 0.254 66 G HA3 -0.420 3.545 3.960 0.008 0.000 0.254 66 G C -1.620 173.286 174.900 0.011 0.000 0.982 66 G CA -0.011 45.094 45.100 0.009 0.000 0.632 66 G HN 0.427 8.663 8.290 0.010 0.059 0.529 67 E N -1.589 118.618 120.200 0.012 0.000 2.393 67 E HA 0.251 4.610 4.350 0.016 0.000 0.273 67 E C -1.843 174.770 176.600 0.022 0.000 0.918 67 E CA -2.228 54.181 56.400 0.014 0.000 0.773 67 E CB 3.064 32.769 29.700 0.008 0.000 1.275 67 E HN -0.570 8.119 8.360 0.011 -0.322 0.451 68 C N 0.615 119.935 119.300 0.034 0.000 2.271 68 C HA 0.477 5.193 4.460 0.046 -0.229 0.323 68 C C -0.619 174.419 174.990 0.080 0.000 1.245 68 C CA -1.795 57.256 59.018 0.055 0.000 1.548 68 C CB 1.721 29.500 27.740 0.066 0.000 2.214 68 C HN 0.054 8.303 8.230 0.033 0.000 0.477 69 D N 4.855 125.297 120.400 0.069 0.000 2.506 69 D HA 0.220 4.920 4.640 0.100 0.000 0.272 69 D C 0.458 176.848 176.300 0.149 0.000 1.214 69 D CA -0.867 53.187 54.000 0.090 0.000 1.067 69 D CB 1.526 42.342 40.800 0.027 0.000 1.117 69 D HN 0.305 8.705 8.370 0.049 0.000 0.578 70 F N 1.893 121.835 119.950 -0.013 0.000 2.126 70 F HA -0.458 3.904 4.527 -0.274 0.000 0.299 70 F C 0.984 176.754 175.800 -0.050 0.000 1.096 70 F CA 4.531 62.411 58.000 -0.201 0.000 1.255 70 F CB 0.809 39.540 39.000 -0.448 0.000 0.997 70 F HN 0.654 9.095 8.300 0.235 0.000 0.479 71 Q N -0.598 119.268 119.800 0.109 0.000 2.096 71 Q HA -0.387 3.972 4.340 0.032 0.000 0.204 71 Q C 2.063 178.023 176.000 -0.066 0.000 0.982 71 Q CA 3.490 59.309 55.803 0.027 0.000 0.850 71 Q CB -1.190 27.592 28.738 0.072 0.000 0.901 71 Q HN 0.421 8.807 8.270 0.194 0.000 0.422 72 E N -0.702 119.488 120.200 -0.017 0.000 2.110 72 E HA -0.344 3.990 4.350 -0.026 0.000 0.193 72 E C 2.094 178.680 176.600 -0.023 0.000 0.988 72 E CA 2.601 58.995 56.400 -0.010 0.000 0.804 72 E CB -0.588 29.129 29.700 0.029 0.000 0.745 72 E HN -0.132 8.240 8.360 0.020 0.000 0.458 73 F N 1.786 121.622 119.950 -0.190 0.000 2.126 73 F HA -0.376 4.096 4.527 -0.091 0.000 0.299 73 F C 1.196 176.867 175.800 -0.214 0.000 1.096 73 F CA 3.110 60.989 58.000 -0.201 0.000 1.255 73 F CB 0.243 39.062 39.000 -0.302 0.000 0.997 73 F HN -0.489 7.739 8.300 0.050 0.102 0.479 74 M N -2.376 116.929 119.600 -0.492 0.000 2.149 74 M HA -0.416 3.677 4.480 -0.644 0.000 0.261 74 M C 2.018 178.106 176.300 -0.353 0.000 1.064 74 M CA 2.187 57.195 55.300 -0.487 0.000 1.102 74 M CB -1.683 30.734 32.600 -0.305 0.000 1.369 74 M HN -0.522 7.530 8.290 -0.386 0.007 0.408 75 A N -1.217 121.464 122.820 -0.233 0.000 1.908 75 A HA -0.243 3.976 4.320 -0.168 0.000 0.218 75 A C 2.098 179.565 177.584 -0.195 0.000 1.181 75 A CA 3.012 54.948 52.037 -0.169 0.000 0.627 75 A CB -1.194 17.749 19.000 -0.095 0.000 0.818 75 A HN -0.696 7.230 8.150 -0.199 0.105 0.445 76 F N -1.109 118.639 119.950 -0.335 0.000 2.134 76 F HA -0.349 4.041 4.527 -0.229 0.000 0.299 76 F C 0.831 176.400 175.800 -0.386 0.000 1.097 76 F CA 3.501 61.307 58.000 -0.323 0.000 1.264 76 F CB -0.035 38.769 39.000 -0.327 0.000 1.001 76 F HN -0.818 7.326 8.300 -0.101 0.095 0.479 77 V N -1.734 117.949 119.914 -0.386 0.000 2.332 77 V HA -0.544 3.342 4.120 -0.390 0.000 0.248 77 V C 1.647 177.494 176.094 -0.412 0.000 1.055 77 V CA 4.106 66.159 62.300 -0.412 0.000 1.038 77 V CB -0.368 31.221 31.823 -0.390 0.000 0.651 77 V HN -0.741 7.092 8.190 -0.439 0.093 0.450 78 S N 0.532 116.026 115.700 -0.343 0.000 2.382 78 S HA -0.307 4.015 4.470 -0.246 0.000 0.228 78 S C 1.989 176.392 174.600 -0.329 0.000 1.027 78 S CA 3.159 61.192 58.200 -0.280 0.000 0.991 78 S CB 0.021 63.095 63.200 -0.211 0.000 0.823 78 S HN -0.551 7.484 8.310 -0.324 0.081 0.469 79 M N 3.523 122.871 119.600 -0.420 0.000 2.117 79 M HA -0.279 4.013 4.480 -0.314 0.000 0.262 79 M C 1.991 177.994 176.300 -0.496 0.000 1.065 79 M CA 3.567 58.601 55.300 -0.444 0.000 1.114 79 M CB -0.005 32.260 32.600 -0.558 0.000 1.361 79 M HN -0.442 7.485 8.290 -0.441 0.097 0.408 80 V N -1.013 118.499 119.914 -0.668 0.000 2.358 80 V HA -0.480 3.313 4.120 -0.545 0.000 0.246 80 V C 2.042 177.885 176.094 -0.419 0.000 1.047 80 V CA 4.689 66.611 62.300 -0.629 0.000 1.035 80 V CB -0.675 30.617 31.823 -0.885 0.000 0.658 80 V HN -0.130 7.496 8.190 -0.799 0.085 0.452 81 T N -1.242 113.092 114.554 -0.366 0.000 2.777 81 T HA -0.152 4.046 4.350 -0.253 0.000 0.266 81 T C 2.055 176.633 174.700 -0.204 0.000 1.040 81 T CA 3.856 65.801 62.100 -0.258 0.000 1.141 81 T CB -0.304 68.430 68.868 -0.223 0.000 0.868 81 T HN -0.322 7.680 8.240 -0.397 0.000 0.444 82 T N 1.799 116.228 114.554 -0.208 0.000 2.812 82 T HA -0.294 3.970 4.350 -0.144 0.000 0.264 82 T C 1.300 175.892 174.700 -0.180 0.000 1.042 82 T CA 2.893 64.891 62.100 -0.170 0.000 1.140 82 T CB -0.457 68.315 68.868 -0.160 0.000 0.870 82 T HN -0.167 7.929 8.240 -0.241 0.000 0.445 83 A N 1.122 123.826 122.820 -0.194 0.000 1.898 83 A HA -0.070 4.143 4.320 -0.178 0.000 0.216 83 A C 0.727 178.207 177.584 -0.173 0.000 1.181 83 A CA 1.204 53.137 52.037 -0.174 0.000 0.620 83 A CB 0.030 18.942 19.000 -0.146 0.000 0.819 83 A HN -0.013 8.002 8.150 -0.225 0.000 0.442 84 C N -1.373 117.870 119.300 -0.094 0.000 2.676 84 C HA -0.094 4.475 4.460 0.182 0.000 0.416 84 C C -0.659 174.314 174.990 -0.028 0.000 1.299 84 C CA -0.919 58.130 59.018 0.052 0.000 2.048 84 C CB 0.466 28.259 27.740 0.089 0.000 2.713 84 C HN -0.488 7.561 8.230 -0.127 0.105 0.624 85 H N 2.415 121.637 119.070 0.253 0.000 2.546 85 H HA -0.019 4.629 4.556 0.154 0.000 0.365 85 H C 1.052 176.568 175.328 0.314 0.000 1.220 85 H CA 0.274 56.470 56.048 0.247 0.000 1.386 85 H CB 1.051 30.972 29.762 0.264 0.000 1.510 85 H HN -0.095 8.520 8.280 0.558 0.000 0.591 86 E N 0.538 120.965 120.200 0.380 0.000 2.489 86 E HA -0.074 4.407 4.350 0.219 0.000 0.193 86 E C 0.228 177.059 176.600 0.386 0.000 1.057 86 E CA 0.089 56.665 56.400 0.293 0.000 0.866 86 E CB -0.029 29.775 29.700 0.173 0.000 0.916 86 E HN 0.309 8.885 8.360 0.360 0.000 0.500 87 F N -1.075 119.064 119.950 0.316 0.000 2.772 87 F HA -0.117 4.498 4.527 0.147 0.000 0.301 87 F C -0.233 175.677 175.800 0.184 0.000 1.250 87 F CA 0.154 58.268 58.000 0.190 0.000 1.441 87 F CB -0.296 38.756 39.000 0.086 0.000 1.112 87 F HN -0.086 8.525 8.300 0.642 0.074 0.563 88 F N -1.707 118.268 119.950 0.042 0.000 2.771 88 F HA -0.248 4.294 4.527 0.025 0.000 0.299 88 F C 0.475 176.207 175.800 -0.114 0.000 1.177 88 F CA 1.240 59.237 58.000 -0.004 0.000 1.450 88 F CB -0.444 38.590 39.000 0.057 0.000 1.114 88 F HN -0.176 8.336 8.300 0.618 0.158 0.587 89 E N -0.378 119.787 120.200 -0.059 0.000 1.928 89 E HA -0.386 3.962 4.350 -0.004 0.000 0.215 89 E C 0.219 176.751 176.600 -0.112 0.000 0.964 89 E CA 1.341 57.684 56.400 -0.095 0.000 0.882 89 E CB -0.154 29.446 29.700 -0.165 0.000 0.814 89 E HN -0.674 7.560 8.360 -0.076 0.081 0.565 90 H N 2.385 121.267 119.070 -0.314 0.000 2.615 90 H HA 0.004 4.479 4.556 -0.134 0.000 0.363 90 H C 0.501 175.697 175.328 -0.220 0.000 1.148 90 H CA -0.039 55.878 56.048 -0.218 0.000 1.401 90 H CB 0.724 30.375 29.762 -0.186 0.000 1.461 90 H HN -0.152 7.971 8.280 -0.261 0.000 0.588 91 E N 0.000 119.736 120.200 -0.773 0.000 2.725 91 E HA 0.000 4.158 4.350 -0.320 0.000 0.291 91 E CA 0.000 56.132 56.400 -0.447 0.000 0.976 91 E CB 0.000 29.426 29.700 -0.457 0.000 0.812 91 E HN 0.000 7.558 8.360 -1.337 0.000 0.440