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 2kgc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MATLLTTDDL RRALVESAGE TDGTDLSGDF LDLRFEDIGY DSLALMETAA DATA SEQUENCE RLESRYGVSI PDDVAGRVDT PRELLDLING ALAEAA 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 4.488 4.480 0.013 0.000 0.227 1 M C 0.000 176.312 176.300 0.021 0.000 1.140 1 M CA 0.000 55.309 55.300 0.014 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 A N 2.242 125.077 122.820 0.026 0.000 2.609 2 A HA 0.481 4.826 4.320 0.041 0.000 0.291 2 A C -1.519 176.099 177.584 0.057 0.000 1.096 2 A CA -0.417 51.645 52.037 0.041 0.000 0.684 2 A CB 1.714 20.739 19.000 0.041 0.000 1.282 2 A HN 0.404 8.568 8.150 0.023 0.000 0.412 3 T N 2.959 117.569 114.554 0.094 0.000 2.738 3 T HA 0.077 4.488 4.350 0.102 0.000 0.294 3 T C -0.650 174.158 174.700 0.179 0.000 0.914 3 T CA 0.683 62.868 62.100 0.141 0.000 1.052 3 T CB -0.397 68.569 68.868 0.163 0.000 0.897 3 T HN -0.016 8.282 8.240 0.097 0.000 0.522 4 L N 4.885 126.150 121.223 0.069 0.000 2.468 4 L HA 0.102 4.362 4.340 -0.133 0.000 0.254 4 L C -0.413 176.362 176.870 -0.158 0.000 1.171 4 L CA -1.029 53.770 54.840 -0.068 0.000 0.809 4 L CB 0.848 42.873 42.059 -0.056 0.000 1.155 4 L HN 0.001 8.268 8.230 0.061 0.000 0.473 5 L N -0.605 120.363 121.223 -0.424 0.000 2.281 5 L HA 0.026 4.133 4.340 -0.388 0.000 0.285 5 L C 0.017 176.825 176.870 -0.103 0.000 1.074 5 L CA 0.196 54.779 54.840 -0.429 0.000 0.817 5 L CB 0.593 42.309 42.059 -0.572 0.000 1.168 5 L HN 0.040 8.030 8.230 -0.401 0.000 0.434 6 T N 2.862 117.432 114.554 0.026 0.000 2.937 6 T HA 0.442 4.802 4.350 0.017 0.000 0.283 6 T C 0.968 175.716 174.700 0.081 0.000 1.012 6 T CA -1.975 60.154 62.100 0.047 0.000 0.997 6 T CB 2.303 71.211 68.868 0.068 0.000 1.136 6 T HN 0.017 8.319 8.240 0.104 0.000 0.551 7 T N -0.186 114.423 114.554 0.091 0.000 2.622 7 T HA -0.347 4.113 4.350 0.182 0.000 0.266 7 T C 1.868 176.690 174.700 0.204 0.000 1.047 7 T CA 4.339 66.540 62.100 0.167 0.000 1.159 7 T CB -0.240 68.720 68.868 0.153 0.000 0.863 7 T HN 0.054 8.334 8.240 0.067 0.000 0.422 8 D N 1.315 121.792 120.400 0.128 0.000 2.144 8 D HA -0.307 4.370 4.640 0.062 0.000 0.199 8 D C 1.796 178.141 176.300 0.075 0.000 0.984 8 D CA 4.071 58.119 54.000 0.081 0.000 0.834 8 D CB -0.190 40.644 40.800 0.056 0.000 0.955 8 D HN 0.055 8.489 8.370 0.106 0.000 0.465 9 D N -0.190 120.272 120.400 0.103 0.000 2.117 9 D HA -0.288 4.407 4.640 0.091 0.000 0.197 9 D C 2.140 178.520 176.300 0.132 0.000 0.987 9 D CA 4.023 58.099 54.000 0.126 0.000 0.829 9 D CB 0.399 41.324 40.800 0.208 0.000 0.961 9 D HN -0.568 7.867 8.370 0.108 0.000 0.460 10 L N 0.027 121.341 121.223 0.152 0.000 2.017 10 L HA -0.296 4.132 4.340 0.147 0.000 0.208 10 L C 1.257 178.190 176.870 0.104 0.000 1.073 10 L CA 2.863 57.797 54.840 0.157 0.000 0.745 10 L CB -0.126 42.056 42.059 0.205 0.000 0.894 10 L HN -0.171 8.152 8.230 0.156 0.000 0.432 11 R N -1.270 119.268 120.500 0.064 0.000 2.091 11 R HA -0.444 3.704 4.340 -0.320 0.000 0.238 11 R C 2.334 178.577 176.300 -0.095 0.000 1.136 11 R CA 3.594 59.591 56.100 -0.171 0.000 0.959 11 R CB -0.266 29.860 30.300 -0.290 0.000 0.856 11 R HN 0.238 8.591 8.270 0.138 0.000 0.437 12 R N -2.079 118.406 120.500 -0.025 0.000 2.075 12 R HA -0.219 4.109 4.340 -0.020 0.000 0.232 12 R C 2.036 178.338 176.300 0.005 0.000 1.126 12 R CA 1.577 57.672 56.100 -0.009 0.000 0.963 12 R CB -0.900 29.404 30.300 0.006 0.000 0.858 12 R HN 0.222 8.304 8.270 0.004 0.190 0.435 13 A N 1.810 124.640 122.820 0.018 0.000 1.902 13 A HA -0.160 4.310 4.320 0.015 -0.141 0.217 13 A C 2.337 179.923 177.584 0.003 0.000 1.181 13 A CA 3.017 55.066 52.037 0.019 0.000 0.623 13 A CB -0.769 18.260 19.000 0.048 0.000 0.818 13 A HN 0.035 8.123 8.150 0.035 0.082 0.443 14 L N -2.365 118.834 121.223 -0.039 0.000 2.012 14 L HA -0.212 4.046 4.340 -0.137 0.000 0.210 14 L C 2.586 179.532 176.870 0.126 0.000 1.073 14 L CA 2.970 57.743 54.840 -0.111 0.000 0.748 14 L CB -1.221 40.586 42.059 -0.421 0.000 0.891 14 L HN -0.340 7.866 8.230 -0.041 0.000 0.431 15 V N 0.120 120.099 119.914 0.108 0.000 2.307 15 V HA -0.542 3.700 4.120 0.204 0.000 0.245 15 V C 2.842 178.985 176.094 0.082 0.000 1.045 15 V CA 4.104 66.479 62.300 0.126 0.000 1.024 15 V CB -0.019 31.838 31.823 0.057 0.000 0.651 15 V HN -0.769 7.443 8.190 0.037 0.000 0.449 16 E N -0.892 119.337 120.200 0.047 0.000 2.209 16 E HA -0.411 3.953 4.350 0.023 0.000 0.196 16 E C 2.420 179.042 176.600 0.037 0.000 0.993 16 E CA 3.034 59.451 56.400 0.030 0.000 0.819 16 E CB -0.320 29.388 29.700 0.013 0.000 0.745 16 E HN 0.474 8.743 8.360 0.036 0.112 0.477 17 S N -0.513 115.221 115.700 0.056 0.000 2.356 17 S HA -0.225 4.267 4.470 0.035 0.000 0.219 17 S C 0.781 175.426 174.600 0.075 0.000 1.036 17 S CA 2.968 61.202 58.200 0.057 0.000 0.965 17 S CB 0.284 63.519 63.200 0.058 0.000 0.864 17 S HN -0.605 7.717 8.310 0.066 0.028 0.471 18 A N -1.818 121.081 122.820 0.131 0.000 1.844 18 A HA -0.044 4.320 4.320 0.072 0.000 0.212 18 A C 0.755 178.363 177.584 0.041 0.000 1.221 18 A CA 1.503 53.599 52.037 0.099 0.000 0.607 18 A CB 0.300 19.387 19.000 0.144 0.000 0.878 18 A HN -0.390 7.873 8.150 0.189 0.000 0.451 19 G N -3.188 105.639 108.800 0.045 0.000 2.176 19 G HA2 -0.334 3.686 3.960 0.021 0.000 0.232 19 G HA3 -0.334 3.630 3.960 0.007 0.000 0.232 19 G C -0.542 174.346 174.900 -0.019 0.000 0.986 19 G CA -0.066 45.042 45.100 0.013 0.000 0.643 19 G HN -0.324 8.019 8.290 0.089 0.000 0.522 20 E N 1.631 121.796 120.200 -0.059 0.000 2.238 20 E HA -0.111 4.191 4.350 -0.080 0.000 0.264 20 E C -0.427 176.121 176.600 -0.087 0.000 1.136 20 E CA 0.500 56.835 56.400 -0.108 0.000 0.929 20 E CB -1.538 28.028 29.700 -0.224 0.000 1.010 20 E HN 0.068 8.317 8.360 -0.058 0.076 0.440 21 T N 3.792 118.314 114.554 -0.054 0.000 3.380 21 T HA 0.240 4.568 4.350 -0.035 0.000 0.289 21 T C -1.407 173.273 174.700 -0.034 0.000 1.012 21 T CA -0.565 61.513 62.100 -0.036 0.000 0.944 21 T CB 0.687 69.543 68.868 -0.020 0.000 1.172 21 T HN -0.028 8.183 8.240 -0.049 0.000 0.502 22 D N -0.461 119.911 120.400 -0.045 0.000 2.492 22 D HA 0.154 4.779 4.640 -0.026 0.000 0.248 22 D C 0.784 177.062 176.300 -0.037 0.000 1.101 22 D CA -0.865 53.114 54.000 -0.035 0.000 0.840 22 D CB 0.319 41.100 40.800 -0.033 0.000 1.209 22 D HN -0.582 7.686 8.370 -0.063 0.064 0.524 23 G N 4.221 113.007 108.800 -0.024 0.000 2.498 23 G HA2 -0.405 3.549 3.960 -0.011 0.000 0.229 23 G HA3 -0.405 3.542 3.960 -0.021 0.000 0.229 23 G C -0.594 174.298 174.900 -0.012 0.000 1.156 23 G CA 0.559 45.648 45.100 -0.017 0.000 0.680 23 G HN 0.539 8.818 8.290 -0.018 0.000 0.512 24 T N 4.703 119.242 114.554 -0.024 0.000 2.728 24 T HA 0.034 4.392 4.350 0.014 0.000 0.296 24 T C -1.180 173.525 174.700 0.007 0.000 0.940 24 T CA -0.293 61.804 62.100 -0.005 0.000 1.013 24 T CB 0.235 69.082 68.868 -0.034 0.000 0.912 24 T HN -0.292 7.817 8.240 -0.042 0.105 0.484 25 D N 9.246 129.659 120.400 0.023 0.000 2.414 25 D HA 0.254 4.894 4.640 -0.000 0.000 0.232 25 D C -0.441 175.867 176.300 0.013 0.000 1.070 25 D CA -0.351 53.657 54.000 0.012 0.000 0.839 25 D CB 1.473 42.280 40.800 0.011 0.000 1.079 25 D HN 0.372 8.762 8.370 0.032 0.000 0.521 26 L N 2.444 123.642 121.223 -0.041 0.000 2.627 26 L HA 0.099 4.390 4.340 -0.082 0.000 0.232 26 L C 0.322 177.080 176.870 -0.187 0.000 1.150 26 L CA 0.123 54.858 54.840 -0.176 0.000 0.917 26 L CB -0.006 41.827 42.059 -0.378 0.000 1.104 26 L HN 0.414 8.620 8.230 -0.039 0.000 0.445 27 S N -2.504 113.159 115.700 -0.063 0.000 2.701 27 S HA -0.032 4.406 4.470 -0.053 0.000 0.220 27 S C 0.429 175.046 174.600 0.028 0.000 0.954 27 S CA 0.428 58.611 58.200 -0.028 0.000 0.936 27 S CB -0.076 63.116 63.200 -0.014 0.000 0.777 27 S HN -0.001 8.178 8.310 -0.034 0.110 0.518 28 G N 1.519 110.362 108.800 0.072 0.000 3.259 28 G HA2 0.156 4.170 3.960 0.090 0.000 0.193 28 G HA3 0.156 4.170 3.960 0.089 0.000 0.193 28 G C -2.120 172.907 174.900 0.211 0.000 1.457 28 G CA -0.422 44.745 45.100 0.112 0.000 0.771 28 G HN -0.626 7.591 8.290 0.063 0.110 0.765 29 D N 0.574 121.082 120.400 0.181 0.000 2.427 29 D HA 0.131 4.881 4.640 0.183 0.000 0.226 29 D C -1.117 175.311 176.300 0.212 0.000 1.076 29 D CA 0.191 54.290 54.000 0.165 0.000 0.849 29 D CB 0.467 41.301 40.800 0.058 0.000 1.052 29 D HN -0.166 8.282 8.370 0.130 0.000 0.515 30 F N 1.353 121.301 119.950 -0.003 0.000 2.699 30 F HA 0.084 4.612 4.527 0.001 0.000 0.295 30 F C 0.140 175.914 175.800 -0.043 0.000 1.052 30 F CA -0.124 57.872 58.000 -0.005 0.000 1.239 30 F CB 0.244 39.256 39.000 0.021 0.000 1.018 30 F HN 0.021 8.442 8.300 0.201 0.000 0.627 31 L N 0.190 120.876 121.223 -0.895 0.000 2.127 31 L HA -0.337 3.586 4.340 -0.696 0.000 0.211 31 L C 1.087 177.748 176.870 -0.349 0.000 1.089 31 L CA 2.606 57.031 54.840 -0.692 0.000 0.757 31 L CB -0.584 41.075 42.059 -0.668 0.000 0.899 31 L HN -0.048 7.483 8.230 -1.165 0.000 0.434 32 D N -6.318 113.937 120.400 -0.242 0.000 2.346 32 D HA -0.133 4.406 4.640 -0.169 0.000 0.206 32 D C -0.093 176.127 176.300 -0.133 0.000 1.001 32 D CA 0.326 54.230 54.000 -0.160 0.000 0.871 32 D CB 0.021 40.755 40.800 -0.110 0.000 0.943 32 D HN 0.111 8.307 8.370 -0.231 0.035 0.518 33 L N 0.002 121.157 121.223 -0.114 0.000 2.399 33 L HA -0.015 4.283 4.340 -0.069 0.000 0.266 33 L C -0.113 176.660 176.870 -0.161 0.000 1.114 33 L CA -0.410 54.382 54.840 -0.080 0.000 0.804 33 L CB 0.756 42.816 42.059 0.002 0.000 1.146 33 L HN -0.775 7.236 8.230 -0.112 0.152 0.451 34 R N -1.436 118.979 120.500 -0.142 0.000 2.707 34 R HA -0.052 4.156 4.340 -0.444 -0.135 0.270 34 R C 1.838 178.047 176.300 -0.152 0.000 1.083 34 R CA 0.411 56.370 56.100 -0.234 0.000 1.182 34 R CB 0.571 30.812 30.300 -0.097 0.000 1.084 34 R HN -0.261 8.223 8.270 -0.080 -0.263 0.528 35 F N 0.582 120.575 119.950 0.071 0.000 2.091 35 F HA -0.433 4.170 4.527 0.127 0.000 0.299 35 F C 2.139 178.034 175.800 0.158 0.000 1.103 35 F CA 4.987 63.056 58.000 0.114 0.000 1.228 35 F CB -0.843 38.207 39.000 0.083 0.000 0.984 35 F HN -0.251 7.705 8.300 -0.573 0.000 0.477 36 E N -4.202 116.164 120.200 0.278 0.000 2.268 36 E HA -0.342 4.125 4.350 0.194 0.000 0.195 36 E C 1.088 177.765 176.600 0.128 0.000 0.995 36 E CA 2.035 58.544 56.400 0.180 0.000 0.836 36 E CB -1.061 28.717 29.700 0.129 0.000 0.763 36 E HN 0.370 8.891 8.360 0.269 0.000 0.491 37 D N -0.424 120.040 120.400 0.108 0.000 2.194 37 D HA -0.114 4.562 4.640 0.061 0.000 0.204 37 D C 1.338 177.701 176.300 0.105 0.000 0.964 37 D CA 2.135 56.181 54.000 0.076 0.000 0.846 37 D CB 0.487 41.311 40.800 0.039 0.000 0.962 37 D HN -0.420 7.833 8.370 0.101 0.178 0.490 38 I N -8.090 112.585 120.570 0.176 0.000 3.749 38 I HA 0.197 4.467 4.170 0.166 0.000 0.314 38 I C 0.115 176.361 176.117 0.214 0.000 1.267 38 I CA -0.607 60.836 61.300 0.239 0.000 1.169 38 I CB -0.755 37.464 38.000 0.364 0.000 1.009 38 I HN -0.531 7.795 8.210 0.194 0.000 0.444 39 G N -0.083 108.793 108.800 0.126 0.000 2.198 39 G HA2 -0.435 3.532 3.960 0.013 0.000 0.257 39 G HA3 -0.435 3.474 3.960 -0.085 0.000 0.257 39 G C -0.870 173.953 174.900 -0.128 0.000 1.042 39 G CA 0.476 45.567 45.100 -0.014 0.000 0.791 39 G HN -0.575 7.586 8.290 0.142 0.214 0.502 40 Y N -0.467 119.893 120.300 0.100 0.000 2.342 40 Y HA -0.039 4.548 4.550 0.062 0.000 0.338 40 Y C -0.866 175.080 175.900 0.076 0.000 0.965 40 Y CA -0.915 57.240 58.100 0.093 0.000 1.159 40 Y CB 1.216 39.757 38.460 0.135 0.000 1.157 40 Y HN -0.226 8.260 8.280 0.344 0.000 0.486 41 D N 4.682 125.165 120.400 0.137 0.000 2.382 41 D HA -0.060 4.631 4.640 0.084 0.000 0.240 41 D C 0.554 176.902 176.300 0.080 0.000 1.146 41 D CA 1.008 55.061 54.000 0.088 0.000 0.897 41 D CB 1.362 42.187 40.800 0.042 0.000 1.197 41 D HN 0.059 8.475 8.370 0.076 0.000 0.432 42 S N 3.132 118.861 115.700 0.049 0.000 2.365 42 S HA -0.332 4.127 4.470 -0.018 0.000 0.225 42 S C 1.734 176.327 174.600 -0.011 0.000 1.039 42 S CA 3.463 61.667 58.200 0.007 0.000 1.033 42 S CB -0.368 62.840 63.200 0.013 0.000 0.887 42 S HN 0.244 8.585 8.310 0.052 0.000 0.447 43 L N 0.830 122.057 121.223 0.007 0.000 2.017 43 L HA -0.214 4.122 4.340 -0.007 0.000 0.208 43 L C 1.512 178.387 176.870 0.009 0.000 1.073 43 L CA 2.930 57.771 54.840 0.003 0.000 0.745 43 L CB -1.262 40.802 42.059 0.008 0.000 0.894 43 L HN 0.206 8.446 8.230 0.016 0.000 0.432 44 A N -1.840 121.001 122.820 0.035 0.000 1.972 44 A HA -0.261 4.293 4.320 0.049 -0.205 0.219 44 A C 2.082 179.701 177.584 0.058 0.000 1.169 44 A CA 2.495 54.572 52.037 0.067 0.000 0.635 44 A CB -0.751 18.319 19.000 0.116 0.000 0.810 44 A HN -0.177 7.998 8.150 0.041 0.000 0.446 45 L N -0.018 121.214 121.223 0.015 0.000 2.027 45 L HA -0.224 4.046 4.340 -0.116 0.000 0.206 45 L C 1.498 178.286 176.870 -0.137 0.000 1.074 45 L CA 3.065 57.836 54.840 -0.116 0.000 0.745 45 L CB -0.083 41.826 42.059 -0.251 0.000 0.898 45 L HN 0.251 8.294 8.230 0.029 0.204 0.433 46 M N -3.269 116.273 119.600 -0.096 0.000 2.319 46 M HA -0.299 4.119 4.480 -0.102 0.000 0.265 46 M C 2.136 178.410 176.300 -0.044 0.000 1.068 46 M CA 3.589 58.842 55.300 -0.077 0.000 1.118 46 M CB -0.504 32.063 32.600 -0.056 0.000 1.395 46 M HN -0.043 8.203 8.290 -0.075 0.000 0.435 47 E N 0.741 120.925 120.200 -0.025 0.000 2.077 47 E HA -0.332 4.013 4.350 -0.009 0.000 0.193 47 E C 2.403 178.996 176.600 -0.011 0.000 0.989 47 E CA 2.833 59.228 56.400 -0.009 0.000 0.800 47 E CB -0.245 29.460 29.700 0.008 0.000 0.746 47 E HN -0.011 8.242 8.360 -0.021 0.095 0.452 48 T N 2.051 116.593 114.554 -0.020 0.000 2.788 48 T HA -0.294 4.053 4.350 -0.006 0.000 0.268 48 T C 1.480 176.166 174.700 -0.023 0.000 1.044 48 T CA 4.464 66.549 62.100 -0.025 0.000 1.139 48 T CB -0.343 68.487 68.868 -0.064 0.000 0.867 48 T HN -0.379 7.759 8.240 -0.024 0.087 0.454 49 A N 0.164 122.958 122.820 -0.043 0.000 1.908 49 A HA -0.291 4.020 4.320 -0.015 0.000 0.218 49 A C 1.482 179.066 177.584 0.001 0.000 1.181 49 A CA 3.018 55.040 52.037 -0.026 0.000 0.627 49 A CB -1.043 17.927 19.000 -0.050 0.000 0.818 49 A HN -0.264 7.752 8.150 -0.067 0.094 0.445 50 A N -3.069 119.748 122.820 -0.006 0.000 1.972 50 A HA -0.176 4.351 4.320 0.003 -0.205 0.219 50 A C 1.769 179.355 177.584 0.003 0.000 1.169 50 A CA 2.723 54.760 52.037 -0.000 0.000 0.635 50 A CB -0.522 18.475 19.000 -0.005 0.000 0.810 50 A HN -0.422 7.622 8.150 -0.015 0.097 0.446 51 R N -2.089 118.413 120.500 0.002 0.000 2.092 51 R HA -0.246 4.084 4.340 -0.018 0.000 0.231 51 R C 2.584 178.885 176.300 0.003 0.000 1.119 51 R CA 2.232 58.328 56.100 -0.005 0.000 0.970 51 R CB -0.776 29.523 30.300 -0.003 0.000 0.864 51 R HN -0.712 7.426 8.270 0.001 0.132 0.440 52 L N -0.893 120.366 121.223 0.060 0.000 2.017 52 L HA -0.436 4.040 4.340 0.227 0.000 0.208 52 L C 1.923 178.896 176.870 0.173 0.000 1.073 52 L CA 3.441 58.388 54.840 0.178 0.000 0.745 52 L CB -0.744 41.428 42.059 0.189 0.000 0.894 52 L HN -0.219 7.951 8.230 0.048 0.089 0.432 53 E N -0.634 119.622 120.200 0.094 0.000 2.085 53 E HA -0.427 4.046 4.350 0.105 -0.060 0.194 53 E C 2.940 179.560 176.600 0.033 0.000 0.994 53 E CA 3.254 59.697 56.400 0.071 0.000 0.801 53 E CB -0.338 29.384 29.700 0.038 0.000 0.743 53 E HN -0.060 8.340 8.360 0.067 0.000 0.453 54 S N -2.313 113.385 115.700 -0.003 0.000 2.423 54 S HA -0.169 4.289 4.470 -0.020 0.000 0.231 54 S C 0.695 175.244 174.600 -0.084 0.000 1.014 54 S CA 3.254 61.434 58.200 -0.034 0.000 0.965 54 S CB -0.077 63.102 63.200 -0.036 0.000 0.785 54 S HN -0.145 8.166 8.310 0.001 0.000 0.495 55 R N -0.526 119.876 120.500 -0.164 0.000 2.075 55 R HA -0.070 4.114 4.340 -0.259 0.000 0.220 55 R C 1.518 177.584 176.300 -0.391 0.000 1.118 55 R CA 2.050 57.930 56.100 -0.366 0.000 0.986 55 R CB 0.790 30.697 30.300 -0.655 0.000 0.884 55 R HN -0.683 7.359 8.270 -0.121 0.155 0.439 56 Y N -4.220 116.081 120.300 0.002 0.000 2.462 56 Y HA 0.118 4.670 4.550 0.003 0.000 0.261 56 Y C 0.797 176.697 175.900 0.001 0.000 1.146 56 Y CA 0.354 58.455 58.100 0.003 0.000 1.283 56 Y CB 0.770 39.233 38.460 0.004 0.000 1.090 56 Y HN -0.124 8.106 8.280 -0.084 0.000 0.526 57 G N -0.777 108.081 108.800 0.097 0.000 2.160 57 G HA2 -0.405 3.621 3.960 0.035 0.000 0.251 57 G HA3 -0.405 3.587 3.960 0.053 0.000 0.251 57 G C -0.735 174.207 174.900 0.070 0.000 1.008 57 G CA 0.466 45.603 45.100 0.062 0.000 0.724 57 G HN -0.144 8.128 8.290 0.056 0.052 0.514 58 V N -3.292 116.679 119.914 0.095 0.000 3.503 58 V HA 0.557 4.708 4.120 0.052 0.000 0.294 58 V C -1.318 174.804 176.094 0.047 0.000 1.102 58 V CA -2.140 60.201 62.300 0.069 0.000 0.979 58 V CB 1.485 33.352 31.823 0.074 0.000 1.240 58 V HN -0.710 7.533 8.190 0.132 0.027 0.444 59 S N -1.353 114.367 115.700 0.033 0.000 2.562 59 S HA 0.274 5.010 4.470 0.025 -0.251 0.274 59 S C -0.624 173.985 174.600 0.015 0.000 1.160 59 S CA -0.885 57.329 58.200 0.022 0.000 0.933 59 S CB 1.807 65.016 63.200 0.016 0.000 1.100 59 S HN -0.261 8.066 8.310 0.029 0.000 0.468 60 I N 7.754 128.330 120.570 0.011 0.000 2.315 60 I HA 0.284 4.457 4.170 0.005 0.000 0.291 60 I C -1.597 174.521 176.117 0.002 0.000 1.006 60 I CA -2.316 58.987 61.300 0.005 0.000 1.265 60 I CB 0.371 38.371 38.000 0.000 0.000 1.387 60 I HN 0.191 8.747 8.210 0.011 -0.338 0.475 61 P HA 0.128 4.549 4.420 0.002 0.000 0.269 61 P C -0.273 177.027 177.300 0.000 0.000 1.215 61 P CA -0.724 62.377 63.100 0.002 0.000 0.780 61 P CB 0.954 32.655 31.700 0.003 0.000 0.898 62 D N 0.740 121.140 120.400 0.000 0.000 2.087 62 D HA -0.398 4.241 4.640 -0.003 0.000 0.192 62 D C 1.485 177.786 176.300 0.001 0.000 0.993 62 D CA 3.643 57.643 54.000 -0.001 0.000 0.828 62 D CB 0.234 41.034 40.800 0.000 0.000 0.968 62 D HN 0.308 8.679 8.370 0.001 0.000 0.448 63 D N -0.974 119.428 120.400 0.003 0.000 2.149 63 D HA -0.167 4.476 4.640 0.006 0.000 0.201 63 D C 2.557 178.861 176.300 0.008 0.000 0.972 63 D CA 2.218 56.221 54.000 0.005 0.000 0.835 63 D CB -0.383 40.420 40.800 0.005 0.000 0.966 63 D HN 0.256 8.627 8.370 0.003 0.000 0.476 64 V N 0.222 120.141 119.914 0.008 0.000 2.809 64 V HA -0.213 3.915 4.120 0.014 0.000 0.256 64 V C 1.100 177.203 176.094 0.016 0.000 1.080 64 V CA 1.383 63.690 62.300 0.012 0.000 1.102 64 V CB -0.080 31.749 31.823 0.009 0.000 0.705 64 V HN -0.368 7.825 8.190 0.006 0.000 0.475 65 A N 0.217 123.042 122.820 0.008 0.000 1.902 65 A HA -0.165 4.156 4.320 0.002 0.000 0.217 65 A C 1.675 179.264 177.584 0.008 0.000 1.181 65 A CA 3.068 55.105 52.037 0.000 0.000 0.623 65 A CB -0.766 18.225 19.000 -0.014 0.000 0.818 65 A HN -0.414 7.707 8.150 0.004 0.032 0.443 66 G N -4.885 103.923 108.800 0.012 0.000 2.985 66 G HA2 -0.065 3.907 3.960 0.021 0.000 0.209 66 G HA3 -0.065 3.905 3.960 0.016 0.000 0.209 66 G C 0.048 174.970 174.900 0.038 0.000 1.165 66 G CA 0.242 45.355 45.100 0.022 0.000 0.776 66 G HN -0.348 7.936 8.290 0.009 0.011 0.541 67 R N -0.705 119.818 120.500 0.039 0.000 2.362 67 R HA 0.175 4.537 4.340 0.037 0.000 0.227 67 R C 0.152 176.486 176.300 0.057 0.000 0.905 67 R CA -0.297 55.827 56.100 0.040 0.000 1.067 67 R CB 0.877 31.192 30.300 0.026 0.000 1.078 67 R HN -0.472 7.610 8.270 0.033 0.208 0.516 68 V N -3.772 116.197 119.914 0.091 0.000 3.262 68 V HA -0.025 4.146 4.120 0.084 0.000 0.313 68 V C -1.199 175.008 176.094 0.188 0.000 1.070 68 V CA -0.546 61.835 62.300 0.135 0.000 1.049 68 V CB 1.067 33.009 31.823 0.197 0.000 1.157 68 V HN -0.863 7.324 8.190 0.087 0.055 0.454 69 D N -2.590 117.895 120.400 0.141 0.000 2.119 69 D HA 0.053 4.793 4.640 0.166 0.000 0.311 69 D C -1.294 174.789 176.300 -0.363 0.000 1.155 69 D CA 1.147 55.165 54.000 0.030 0.000 1.036 69 D CB 1.752 42.543 40.800 -0.014 0.000 1.855 69 D HN 0.063 8.486 8.370 0.089 0.000 0.523 70 T N -4.958 109.363 114.554 -0.390 0.000 2.888 70 T HA 0.575 4.389 4.350 -0.894 0.000 0.284 70 T C -1.226 173.137 174.700 -0.562 0.000 1.017 70 T CA -3.624 58.112 62.100 -0.606 0.000 1.022 70 T CB 1.762 70.439 68.868 -0.318 0.000 1.013 70 T HN -0.734 7.391 8.240 -0.191 0.000 0.465 71 P HA -0.310 4.227 4.420 0.194 0.000 0.216 71 P C 0.998 178.234 177.300 -0.106 0.000 1.150 71 P CA 2.842 65.861 63.100 -0.136 0.000 0.843 71 P CB 0.098 31.735 31.700 -0.106 0.000 0.787 72 R N -2.486 117.893 120.500 -0.201 0.000 2.094 72 R HA -0.412 3.825 4.340 -0.171 0.000 0.239 72 R C 1.861 178.107 176.300 -0.089 0.000 1.137 72 R CA 3.668 59.671 56.100 -0.161 0.000 0.943 72 R CB -0.218 29.977 30.300 -0.176 0.000 0.850 72 R HN -0.421 7.668 8.270 -0.268 0.020 0.433 73 E N -1.432 118.723 120.200 -0.076 0.000 2.153 73 E HA -0.278 4.049 4.350 -0.040 0.000 0.194 73 E C 2.603 179.206 176.600 0.006 0.000 0.988 73 E CA 2.395 58.775 56.400 -0.033 0.000 0.811 73 E CB -0.699 28.985 29.700 -0.026 0.000 0.746 73 E HN -0.547 7.747 8.360 -0.110 0.000 0.466 74 L N -0.045 121.208 121.223 0.051 0.000 2.017 74 L HA -0.296 4.089 4.340 0.075 0.000 0.208 74 L C 1.974 178.859 176.870 0.025 0.000 1.073 74 L CA 2.724 57.615 54.840 0.084 0.000 0.745 74 L CB 0.039 42.220 42.059 0.204 0.000 0.894 74 L HN -0.703 7.461 8.230 0.051 0.097 0.432 75 L N -0.908 120.318 121.223 0.005 0.000 1.989 75 L HA -0.492 3.827 4.340 -0.036 0.000 0.211 75 L C 1.538 178.380 176.870 -0.047 0.000 1.071 75 L CA 3.485 58.307 54.840 -0.031 0.000 0.749 75 L CB -0.463 41.571 42.059 -0.042 0.000 0.890 75 L HN 0.365 8.494 8.230 0.010 0.107 0.431 76 D N -1.283 119.091 120.400 -0.042 0.000 2.123 76 D HA -0.347 4.264 4.640 -0.047 0.000 0.196 76 D C 2.305 178.584 176.300 -0.035 0.000 0.992 76 D CA 3.780 57.755 54.000 -0.042 0.000 0.833 76 D CB 0.111 40.888 40.800 -0.040 0.000 0.954 76 D HN 0.115 8.350 8.370 -0.042 0.110 0.455 77 L N -0.092 121.117 121.223 -0.024 0.000 1.994 77 L HA -0.290 4.040 4.340 -0.017 0.000 0.208 77 L C 1.586 178.439 176.870 -0.029 0.000 1.071 77 L CA 3.374 58.203 54.840 -0.018 0.000 0.745 77 L CB -0.030 42.028 42.059 -0.002 0.000 0.892 77 L HN -0.192 7.915 8.230 -0.017 0.113 0.431 78 I N -1.756 118.790 120.570 -0.041 0.000 2.439 78 I HA -0.647 3.497 4.170 -0.045 0.000 0.251 78 I C 1.838 177.902 176.117 -0.087 0.000 1.139 78 I CA 4.094 65.356 61.300 -0.064 0.000 1.438 78 I CB -0.721 37.227 38.000 -0.088 0.000 1.085 78 I HN -0.233 7.956 8.210 -0.036 0.000 0.427 79 N N 0.374 119.020 118.700 -0.089 0.000 2.084 79 N HA -0.310 4.364 4.740 -0.110 0.000 0.190 79 N C 2.539 178.016 175.510 -0.056 0.000 1.030 79 N CA 3.704 56.703 53.050 -0.085 0.000 0.849 79 N CB -0.000 38.442 38.487 -0.074 0.000 1.012 79 N HN 0.331 8.663 8.380 -0.081 0.000 0.423 80 G N -1.170 107.604 108.800 -0.043 0.000 2.408 80 G HA2 -0.213 3.729 3.960 -0.029 0.000 0.217 80 G HA3 -0.213 3.731 3.960 -0.027 0.000 0.217 80 G C 0.468 175.352 174.900 -0.026 0.000 1.150 80 G CA 1.687 46.769 45.100 -0.031 0.000 0.776 80 G HN 0.280 8.435 8.290 -0.044 0.108 0.542 81 A N 1.913 124.716 122.820 -0.028 0.000 1.969 81 A HA 0.022 4.547 4.320 -0.015 -0.213 0.218 81 A C 1.894 179.466 177.584 -0.020 0.000 1.169 81 A CA 1.850 53.875 52.037 -0.020 0.000 0.635 81 A CB -0.436 18.553 19.000 -0.018 0.000 0.810 81 A HN -0.210 7.823 8.150 -0.033 0.097 0.445 82 L N -2.234 118.971 121.223 -0.031 0.000 2.156 82 L HA -0.185 4.147 4.340 -0.014 0.000 0.208 82 L C 2.429 179.287 176.870 -0.019 0.000 1.095 82 L CA 2.223 57.048 54.840 -0.026 0.000 0.770 82 L CB 0.048 42.080 42.059 -0.046 0.000 0.914 82 L HN -0.294 7.827 8.230 -0.044 0.083 0.439 83 A N -1.302 121.505 122.820 -0.022 0.000 2.121 83 A HA -0.179 4.132 4.320 -0.015 0.000 0.218 83 A C 0.652 178.230 177.584 -0.011 0.000 1.154 83 A CA 2.328 54.355 52.037 -0.017 0.000 0.679 83 A CB -0.469 18.519 19.000 -0.019 0.000 0.795 83 A HN -0.148 7.873 8.150 -0.029 0.112 0.458 84 E N -3.280 116.913 120.200 -0.010 0.000 2.502 84 E HA -0.096 4.250 4.350 -0.007 0.000 0.194 84 E C -0.904 175.694 176.600 -0.004 0.000 1.062 84 E CA -0.171 56.225 56.400 -0.007 0.000 0.867 84 E CB -0.117 29.579 29.700 -0.007 0.000 0.888 84 E HN -0.184 8.009 8.360 -0.013 0.160 0.510 85 A N -0.145 122.673 122.820 -0.003 0.000 2.324 85 A HA 0.242 4.563 4.320 0.001 0.000 0.330 85 A C -2.196 175.389 177.584 0.001 0.000 1.165 85 A CA -0.685 51.352 52.037 0.001 0.000 0.813 85 A CB 1.467 20.469 19.000 0.003 0.000 1.197 85 A HN -0.462 7.485 8.150 -0.005 0.200 0.484 86 A N 0.000 122.822 122.820 0.003 0.000 2.254 86 A HA 0.000 4.322 4.320 0.003 0.000 0.244 86 A CA 0.000 52.039 52.037 0.003 0.000 0.836 86 A CB 0.000 19.001 19.000 0.002 0.000 0.831 86 A HN 0.000 8.152 8.150 0.003 0.000 0.486