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 1a6s_1_A DATA FIRST_RESID 1 DATA SEQUENCE GEAVIKVISS ACKTYCGKTS PSKKEIGAML SLLQKEGLLM SPSDLYSPGS DATA SEQUENCE WDPITAALSQ RAMILGKSGE LKTWGLVLGA LKAAREE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.260 3.960 0.500 0.000 0.244 1 G C 0.000 175.027 174.900 0.211 0.000 0.946 1 G CA 0.000 45.260 45.100 0.266 0.000 0.502 2 E N 1.239 121.505 120.200 0.111 0.000 2.463 2 E HA -0.328 4.065 4.350 0.072 0.000 0.201 2 E C 1.342 177.970 176.600 0.047 0.000 1.045 2 E CA 1.897 58.338 56.400 0.068 0.000 0.872 2 E CB 0.136 29.863 29.700 0.044 0.000 0.797 2 E HN 0.504 8.917 8.360 0.088 0.000 0.538 3 A N -0.770 122.086 122.820 0.059 0.000 1.903 3 A HA 0.006 4.339 4.320 0.020 0.000 0.213 3 A C 1.704 179.294 177.584 0.010 0.000 1.185 3 A CA 2.437 54.495 52.037 0.034 0.000 0.628 3 A CB -0.676 18.347 19.000 0.039 0.000 0.830 3 A HN 0.160 8.294 8.150 0.091 0.071 0.446 4 V N 0.202 120.109 119.914 -0.011 0.000 2.428 4 V HA -0.410 3.621 4.120 -0.148 0.000 0.255 4 V C 1.444 177.442 176.094 -0.160 0.000 1.080 4 V CA 3.737 65.918 62.300 -0.197 0.000 1.083 4 V CB -0.144 31.262 31.823 -0.695 0.000 0.665 4 V HN -0.427 7.717 8.190 0.075 0.091 0.461 5 I N -2.631 117.888 120.570 -0.086 0.000 2.499 5 I HA -0.218 3.905 4.170 -0.079 0.000 0.243 5 I C 1.440 177.552 176.117 -0.008 0.000 1.085 5 I CA 1.866 63.134 61.300 -0.054 0.000 1.422 5 I CB -1.041 36.938 38.000 -0.035 0.000 1.165 5 I HN -0.799 7.368 8.210 -0.046 0.015 0.440 6 K N 0.702 121.104 120.400 0.004 0.000 2.074 6 K HA -0.305 4.024 4.320 0.015 0.000 0.209 6 K C 2.422 179.039 176.600 0.029 0.000 1.048 6 K CA 3.154 59.449 56.287 0.014 0.000 0.926 6 K CB -0.752 31.754 32.500 0.010 0.000 0.713 6 K HN -0.560 7.692 8.250 0.003 0.000 0.444 7 V N -0.312 119.623 119.914 0.035 0.000 2.223 7 V HA -0.415 3.717 4.120 0.021 0.000 0.244 7 V C 1.932 178.139 176.094 0.187 0.000 1.045 7 V CA 4.233 66.578 62.300 0.073 0.000 1.000 7 V CB -0.032 31.840 31.823 0.083 0.000 0.635 7 V HN 0.719 8.757 8.190 0.021 0.165 0.445 8 I N -1.215 119.455 120.570 0.166 0.000 2.143 8 I HA -0.538 3.823 4.170 0.318 0.000 0.245 8 I C 1.880 178.099 176.117 0.169 0.000 1.068 8 I CA 2.883 64.280 61.300 0.162 0.000 1.326 8 I CB -0.376 37.605 38.000 -0.032 0.000 1.028 8 I HN -0.712 7.546 8.210 0.080 0.000 0.412 9 S N -0.275 115.481 115.700 0.094 0.000 2.325 9 S HA -0.321 4.195 4.470 0.077 0.000 0.213 9 S C 2.248 176.904 174.600 0.095 0.000 1.031 9 S CA 3.794 62.041 58.200 0.077 0.000 0.984 9 S CB -0.060 63.164 63.200 0.039 0.000 0.939 9 S HN 0.380 8.623 8.310 0.060 0.103 0.438 10 S N 3.102 118.844 115.700 0.069 0.000 2.353 10 S HA -0.268 4.227 4.470 0.042 0.000 0.222 10 S C 2.223 176.866 174.600 0.072 0.000 1.035 10 S CA 3.353 61.582 58.200 0.048 0.000 1.025 10 S CB -0.298 62.909 63.200 0.011 0.000 0.902 10 S HN 0.715 8.923 8.310 0.054 0.134 0.440 11 A N 0.756 123.631 122.820 0.092 0.000 1.896 11 A HA -0.318 3.979 4.320 -0.109 -0.043 0.220 11 A C 2.475 180.222 177.584 0.273 0.000 1.206 11 A CA 3.094 55.193 52.037 0.104 0.000 0.647 11 A CB -1.131 18.000 19.000 0.218 0.000 0.828 11 A HN 0.802 8.860 8.150 0.095 0.150 0.455 12 C N -1.837 117.684 119.300 0.368 0.000 2.349 12 C HA -0.417 4.308 4.460 0.441 0.000 0.274 12 C C 2.198 177.272 174.990 0.139 0.000 1.178 12 C CA 3.974 63.179 59.018 0.312 0.000 1.769 12 C CB -0.951 26.935 27.740 0.243 0.000 2.047 12 C HN -0.328 8.033 8.230 0.400 0.109 0.448 13 K N -3.078 117.386 120.400 0.106 0.000 2.108 13 K HA -0.118 4.226 4.320 0.039 0.000 0.204 13 K C 1.778 178.408 176.600 0.049 0.000 1.036 13 K CA 2.364 58.684 56.287 0.057 0.000 0.965 13 K CB 0.357 32.883 32.500 0.043 0.000 0.804 13 K HN -0.647 7.670 8.250 0.112 0.000 0.454 14 T N -0.243 114.338 114.554 0.045 0.000 2.760 14 T HA -0.319 4.077 4.350 0.007 -0.042 0.269 14 T C 1.116 175.832 174.700 0.026 0.000 1.047 14 T CA 3.223 65.332 62.100 0.015 0.000 1.139 14 T CB -0.313 68.549 68.868 -0.009 0.000 0.855 14 T HN 0.644 8.818 8.240 0.050 0.097 0.471 15 Y N 1.718 121.950 120.300 -0.113 0.000 2.113 15 Y HA -0.193 4.243 4.550 -0.190 0.000 0.269 15 Y C 0.760 176.554 175.900 -0.176 0.000 1.098 15 Y CA 1.986 59.968 58.100 -0.197 0.000 1.083 15 Y CB 0.732 38.988 38.460 -0.340 0.000 0.997 15 Y HN -0.054 8.135 8.280 0.144 0.177 0.476 16 C N -1.209 118.098 119.300 0.012 0.000 2.429 16 C HA 0.049 4.469 4.460 -0.067 0.000 0.310 16 C C -1.137 173.820 174.990 -0.054 0.000 1.446 16 C CA -1.038 57.921 59.018 -0.098 0.000 1.747 16 C CB 0.061 27.646 27.740 -0.258 0.000 2.865 16 C HN -0.326 7.899 8.230 -0.008 0.000 0.554 17 G N 0.495 109.288 108.800 -0.011 0.000 3.293 17 G HA2 0.001 3.953 3.960 -0.015 0.000 0.157 17 G HA3 0.001 3.932 3.960 0.001 0.030 0.157 17 G C -1.762 173.138 174.900 0.002 0.000 1.298 17 G CA 0.369 45.466 45.100 -0.006 0.000 0.831 17 G HN 0.276 8.508 8.290 0.011 0.064 0.902 18 K N 0.814 121.218 120.400 0.007 0.000 2.289 18 K HA -0.243 4.078 4.320 0.003 0.000 0.251 18 K C -1.119 175.480 176.600 -0.003 0.000 1.307 18 K CA 1.273 57.560 56.287 0.001 0.000 1.290 18 K CB -1.103 31.393 32.500 -0.006 0.000 0.757 18 K HN -0.181 7.963 8.250 0.015 0.115 0.513 19 T N 0.637 115.191 114.554 -0.001 0.000 4.005 19 T HA -0.104 4.244 4.350 -0.003 0.000 0.299 19 T C -0.006 174.694 174.700 0.001 0.000 0.742 19 T CA 1.328 63.427 62.100 -0.002 0.000 1.237 19 T CB 0.337 69.203 68.868 -0.003 0.000 0.843 19 T HN -0.190 8.051 8.240 0.002 0.000 0.429 20 S N 1.707 117.409 115.700 0.003 0.000 2.598 20 S HA 0.150 4.622 4.470 0.004 0.000 0.256 20 S C 0.002 174.606 174.600 0.007 0.000 1.350 20 S CA -0.518 57.685 58.200 0.005 0.000 0.984 20 S CB 0.370 63.574 63.200 0.007 0.000 0.930 20 S HN -0.509 7.802 8.310 0.003 0.000 0.577 21 P HA -0.004 4.420 4.420 0.007 0.000 0.217 21 P C -0.526 176.781 177.300 0.012 0.000 1.154 21 P CA 1.215 64.320 63.100 0.009 0.000 0.841 21 P CB 0.767 32.471 31.700 0.008 0.000 0.790 22 S N -4.837 110.871 115.700 0.014 0.000 4.481 22 S HA 0.057 4.540 4.470 0.022 0.000 0.057 22 S C -0.055 174.557 174.600 0.019 0.000 0.861 22 S CA -0.355 57.857 58.200 0.019 0.000 0.865 22 S CB 0.011 63.222 63.200 0.019 0.000 0.658 22 S HN -0.596 7.722 8.310 0.013 0.000 0.778 23 K N 0.455 120.866 120.400 0.019 0.000 2.097 23 K HA -0.158 4.172 4.320 0.017 0.000 0.205 23 K C -0.251 176.364 176.600 0.025 0.000 1.050 23 K CA 1.884 58.182 56.287 0.019 0.000 0.938 23 K CB -0.082 32.428 32.500 0.017 0.000 0.718 23 K HN 0.163 8.423 8.250 0.017 0.000 0.442 24 K N -5.430 114.988 120.400 0.030 0.000 2.586 24 K HA 0.215 4.556 4.320 0.036 0.000 0.198 24 K C 0.226 176.853 176.600 0.046 0.000 1.170 24 K CA -0.046 56.264 56.287 0.038 0.000 1.069 24 K CB -0.324 32.201 32.500 0.042 0.000 0.944 24 K HN -0.476 7.791 8.250 0.029 0.000 0.572 25 E N 2.149 122.374 120.200 0.042 0.000 1.987 25 E HA -0.385 4.004 4.350 0.064 0.000 0.214 25 E C 1.240 177.874 176.600 0.056 0.000 1.012 25 E CA 3.547 59.979 56.400 0.052 0.000 0.881 25 E CB -0.091 29.634 29.700 0.041 0.000 0.806 25 E HN -0.146 8.122 8.360 0.034 0.112 0.516 26 I N -1.247 119.348 120.570 0.041 0.000 2.315 26 I HA -0.474 3.719 4.170 0.038 0.000 0.251 26 I C 2.000 178.137 176.117 0.032 0.000 1.125 26 I CA 3.278 64.599 61.300 0.034 0.000 1.392 26 I CB -0.587 37.427 38.000 0.023 0.000 1.065 26 I HN -0.667 7.563 8.210 0.035 0.000 0.424 27 G N -1.073 107.748 108.800 0.034 0.000 2.806 27 G HA2 -0.485 3.491 3.960 0.026 0.000 0.214 27 G HA3 -0.485 3.497 3.960 0.036 0.000 0.214 27 G C 0.492 175.416 174.900 0.041 0.000 1.331 27 G CA 2.046 47.166 45.100 0.034 0.000 0.807 27 G HN -0.072 8.227 8.290 0.034 0.012 0.644 28 A N 2.499 125.353 122.820 0.058 0.000 1.892 28 A HA -0.467 3.951 4.320 0.074 -0.053 0.218 28 A C 2.477 180.096 177.584 0.058 0.000 1.188 28 A CA 3.069 55.151 52.037 0.075 0.000 0.631 28 A CB -0.458 18.602 19.000 0.099 0.000 0.822 28 A HN -0.041 8.047 8.150 0.060 0.097 0.447 29 M N 0.057 119.697 119.600 0.066 0.000 2.103 29 M HA -0.390 4.168 4.480 0.055 -0.045 0.255 29 M C 1.715 178.006 176.300 -0.015 0.000 1.074 29 M CA 3.093 58.418 55.300 0.042 0.000 1.090 29 M CB -0.806 31.829 32.600 0.059 0.000 1.325 29 M HN -0.101 8.242 8.290 0.078 -0.006 0.403 30 L N -1.633 119.589 121.223 -0.002 0.000 2.276 30 L HA -0.129 4.189 4.340 -0.037 0.000 0.194 30 L C 2.197 179.061 176.870 -0.010 0.000 1.099 30 L CA 2.330 57.160 54.840 -0.016 0.000 0.800 30 L CB 0.493 42.547 42.059 -0.009 0.000 0.994 30 L HN 0.378 8.529 8.230 0.015 0.087 0.475 31 S N -2.056 113.648 115.700 0.008 0.000 2.370 31 S HA -0.343 4.131 4.470 0.007 0.000 0.226 31 S C 0.938 175.552 174.600 0.024 0.000 1.033 31 S CA 3.818 62.027 58.200 0.015 0.000 1.011 31 S CB 0.006 63.221 63.200 0.025 0.000 0.852 31 S HN 0.400 8.630 8.310 0.014 0.089 0.457 32 L N -1.007 120.240 121.223 0.039 0.000 1.961 32 L HA -0.181 4.315 4.340 0.099 -0.096 0.210 32 L C 2.452 179.336 176.870 0.023 0.000 1.072 32 L CA 2.291 57.173 54.840 0.070 0.000 0.749 32 L CB -0.248 41.877 42.059 0.109 0.000 0.889 32 L HN 0.025 8.101 8.230 0.040 0.178 0.432 33 L N -1.823 119.374 121.223 -0.043 0.000 2.027 33 L HA -0.355 3.922 4.340 -0.104 0.000 0.206 33 L C 2.024 178.855 176.870 -0.064 0.000 1.074 33 L CA 3.244 58.023 54.840 -0.102 0.000 0.745 33 L CB -1.409 40.531 42.059 -0.198 0.000 0.898 33 L HN -0.228 7.972 8.230 -0.051 0.000 0.433 34 Q N -1.922 117.849 119.800 -0.047 0.000 2.541 34 Q HA -0.199 4.116 4.340 -0.042 0.000 0.215 34 Q C 0.328 176.316 176.000 -0.020 0.000 0.977 34 Q CA 2.062 57.844 55.803 -0.034 0.000 0.934 34 Q CB -0.065 28.657 28.738 -0.027 0.000 0.988 34 Q HN 0.618 8.711 8.270 -0.044 0.151 0.521 35 K N -2.593 117.799 120.400 -0.013 0.000 2.644 35 K HA 0.183 4.497 4.320 -0.011 0.000 0.198 35 K C -1.045 175.552 176.600 -0.006 0.000 1.113 35 K CA -0.412 55.872 56.287 -0.006 0.000 1.073 35 K CB 1.068 33.571 32.500 0.005 0.000 0.811 35 K HN -0.626 7.455 8.250 -0.013 0.161 0.508 36 E N -1.413 118.780 120.200 -0.012 0.000 2.743 36 E HA 0.199 4.540 4.350 -0.015 0.000 0.222 36 E C -0.493 176.094 176.600 -0.022 0.000 0.959 36 E CA -0.882 55.512 56.400 -0.009 0.000 1.198 36 E CB 2.358 32.073 29.700 0.025 0.000 1.100 36 E HN -0.005 8.241 8.360 -0.023 0.100 0.518 37 G N -1.882 106.901 108.800 -0.028 0.000 2.141 37 G HA2 -0.284 3.661 3.960 -0.026 0.000 0.195 37 G HA3 -0.284 3.661 3.960 -0.025 0.000 0.195 37 G C -0.473 174.401 174.900 -0.043 0.000 1.012 37 G CA 0.694 45.776 45.100 -0.030 0.000 0.696 37 G HN -0.497 7.777 8.290 -0.028 0.000 0.508 38 L N -0.813 120.376 121.223 -0.058 0.000 2.999 38 L HA 0.285 4.580 4.340 -0.075 0.000 0.263 38 L C 0.155 176.983 176.870 -0.070 0.000 1.320 38 L CA -0.956 53.835 54.840 -0.082 0.000 0.913 38 L CB -0.357 41.620 42.059 -0.136 0.000 1.296 38 L HN 0.331 8.454 8.230 -0.053 0.075 0.546 39 L N 0.156 121.351 121.223 -0.047 0.000 2.653 39 L HA 0.041 4.356 4.340 -0.042 0.000 0.232 39 L C 0.595 177.445 176.870 -0.033 0.000 1.169 39 L CA 0.547 55.364 54.840 -0.037 0.000 0.951 39 L CB -0.090 41.954 42.059 -0.026 0.000 1.181 39 L HN 0.151 8.307 8.230 -0.040 0.050 0.460 40 M N -0.036 119.540 119.600 -0.040 0.000 2.505 40 M HA 0.077 4.548 4.480 -0.015 0.000 0.230 40 M C -1.411 174.868 176.300 -0.035 0.000 1.153 40 M CA -0.842 54.442 55.300 -0.027 0.000 0.997 40 M CB -0.827 31.760 32.600 -0.020 0.000 1.606 40 M HN -0.311 7.849 8.290 -0.052 0.099 0.481 41 S N -2.055 113.611 115.700 -0.056 0.000 4.096 41 S HA -0.056 4.378 4.470 -0.061 0.000 0.650 41 S C -2.208 172.311 174.600 -0.134 0.000 1.154 41 S CA 0.445 58.602 58.200 -0.072 0.000 1.313 41 S CB -1.474 61.700 63.200 -0.042 0.000 0.336 41 S HN -0.776 7.418 8.310 -0.057 0.081 1.523 42 P HA 0.162 4.453 4.420 -0.215 0.000 0.258 42 P C -0.034 176.995 177.300 -0.451 0.000 1.319 42 P CA 0.598 63.554 63.100 -0.239 0.000 0.785 42 P CB -0.438 31.155 31.700 -0.179 0.000 1.252 43 S N 0.566 115.993 115.700 -0.455 0.000 2.447 43 S HA -0.340 2.923 4.470 -2.013 0.000 0.233 43 S C 0.885 175.259 174.600 -0.377 0.000 1.006 43 S CA 3.500 61.265 58.200 -0.724 0.000 0.957 43 S CB -0.160 63.016 63.200 -0.039 0.000 0.773 43 S HN -0.144 7.878 8.310 -0.259 0.133 0.507 44 D N 2.888 123.146 120.400 -0.238 0.000 2.200 44 D HA -0.333 4.254 4.640 -0.089 0.000 0.192 44 D C 1.664 177.908 176.300 -0.093 0.000 1.008 44 D CA 3.046 56.952 54.000 -0.156 0.000 0.872 44 D CB -0.385 40.264 40.800 -0.251 0.000 0.923 44 D HN -0.577 7.623 8.370 -0.238 0.027 0.447 45 L N -1.487 119.649 121.223 -0.146 0.000 2.131 45 L HA -0.303 4.098 4.340 0.102 0.000 0.210 45 L C 0.846 177.781 176.870 0.109 0.000 1.092 45 L CA 2.418 57.256 54.840 -0.003 0.000 0.759 45 L CB -0.174 41.867 42.059 -0.030 0.000 0.903 45 L HN -0.861 7.206 8.230 -0.264 0.005 0.435 46 Y N -4.156 116.161 120.300 0.029 0.000 2.736 46 Y HA -0.199 4.366 4.550 0.024 0.000 0.298 46 Y C 0.272 176.189 175.900 0.027 0.000 1.156 46 Y CA 0.278 58.391 58.100 0.023 0.000 1.384 46 Y CB -0.534 37.932 38.460 0.011 0.000 0.976 46 Y HN 0.211 8.188 8.280 -0.224 0.169 0.556 47 S N -0.938 114.869 115.700 0.178 0.000 2.521 47 S HA 0.402 4.941 4.470 0.117 0.000 0.295 47 S C -2.680 171.993 174.600 0.121 0.000 1.098 47 S CA -3.172 55.102 58.200 0.123 0.000 0.999 47 S CB 1.763 65.019 63.200 0.094 0.000 1.034 47 S HN -0.303 7.871 8.310 0.141 0.220 0.483 48 P HA 0.104 4.596 4.420 0.121 0.000 0.276 48 P C -0.121 177.250 177.300 0.118 0.000 1.243 48 P CA -0.084 63.080 63.100 0.106 0.000 0.768 48 P CB 0.137 31.883 31.700 0.077 0.000 0.856 49 G N 5.283 114.178 108.800 0.159 0.000 2.298 49 G HA2 -0.275 3.815 3.960 0.217 0.000 0.287 49 G HA3 -0.275 3.764 3.960 0.132 0.000 0.287 49 G C 0.631 175.642 174.900 0.184 0.000 1.075 49 G CA 0.247 45.453 45.100 0.177 0.000 0.960 49 G HN 0.317 8.715 8.290 0.179 0.000 0.502 50 S N -1.630 114.198 115.700 0.213 0.000 2.614 50 S HA 0.046 4.567 4.470 0.086 0.000 0.230 50 S C -0.334 174.304 174.600 0.063 0.000 0.952 50 S CA 0.309 58.571 58.200 0.105 0.000 0.949 50 S CB 0.175 63.395 63.200 0.033 0.000 0.786 50 S HN -0.358 8.120 8.310 0.280 0.000 0.478 51 W N -2.400 118.937 121.300 0.062 0.000 3.278 51 W HA 0.167 4.863 4.660 0.061 0.000 0.308 51 W C -0.083 176.474 176.519 0.063 0.000 1.253 51 W CA 0.502 57.884 57.345 0.061 0.000 1.759 51 W CB 0.042 29.541 29.460 0.066 0.000 1.093 51 W HN -0.260 8.105 8.180 0.449 0.084 0.648 52 D N -0.502 120.033 120.400 0.225 0.000 2.277 52 D HA 0.068 4.822 4.640 0.190 0.000 0.208 52 D C -0.384 175.990 176.300 0.123 0.000 0.962 52 D CA 4.142 58.241 54.000 0.165 0.000 0.865 52 D CB -1.240 39.634 40.800 0.123 0.000 0.939 52 D HN -0.678 7.758 8.370 0.203 0.056 0.510 53 P HA -0.038 4.409 4.420 0.044 0.000 0.220 53 P C 0.901 178.229 177.300 0.047 0.000 1.152 53 P CA 1.959 65.084 63.100 0.042 0.000 0.812 53 P CB -0.306 31.395 31.700 0.002 0.000 0.792 54 I N -3.494 117.110 120.570 0.058 0.000 2.928 54 I HA -0.127 4.075 4.170 0.054 0.000 0.266 54 I C 0.941 177.229 176.117 0.284 0.000 1.234 54 I CA 1.870 63.232 61.300 0.103 0.000 1.483 54 I CB -0.618 37.383 38.000 0.001 0.000 1.097 54 I HN -0.157 8.078 8.210 0.041 0.000 0.455 55 T N 2.404 117.141 114.554 0.304 0.000 2.732 55 T HA -0.261 4.563 4.350 0.789 0.000 0.261 55 T C 1.156 175.948 174.700 0.152 0.000 1.040 55 T CA 4.836 67.175 62.100 0.399 0.000 1.145 55 T CB -0.329 68.734 68.868 0.324 0.000 0.866 55 T HN -0.613 7.606 8.240 0.229 0.159 0.427 56 A N -0.744 122.129 122.820 0.089 0.000 2.168 56 A HA -0.023 4.295 4.320 -0.003 0.000 0.215 56 A C 1.238 178.808 177.584 -0.023 0.000 1.152 56 A CA 1.886 53.934 52.037 0.018 0.000 0.716 56 A CB -0.948 18.067 19.000 0.025 0.000 0.794 56 A HN -0.538 7.675 8.150 0.105 0.000 0.465 57 A N 0.353 123.169 122.820 -0.005 0.000 1.821 57 A HA -0.266 4.035 4.320 -0.030 0.000 0.215 57 A C 2.092 179.617 177.584 -0.100 0.000 1.214 57 A CA 2.852 54.870 52.037 -0.032 0.000 0.608 57 A CB -0.581 18.420 19.000 0.002 0.000 0.862 57 A HN -0.572 7.515 8.150 0.046 0.091 0.448 58 L N -2.698 118.422 121.223 -0.173 0.000 2.081 58 L HA -0.256 4.090 4.340 -0.208 -0.131 0.212 58 L C 2.435 179.106 176.870 -0.333 0.000 1.080 58 L CA 2.617 57.261 54.840 -0.325 0.000 0.754 58 L CB -2.352 39.296 42.059 -0.685 0.000 0.893 58 L HN -0.534 7.624 8.230 -0.120 0.000 0.433 59 S N -0.999 114.511 115.700 -0.316 0.000 2.382 59 S HA -0.325 3.968 4.470 -0.295 0.000 0.228 59 S C 2.291 176.804 174.600 -0.144 0.000 1.027 59 S CA 2.791 60.850 58.200 -0.235 0.000 0.991 59 S CB -0.482 62.623 63.200 -0.159 0.000 0.823 59 S HN -0.353 7.778 8.310 -0.287 0.007 0.469 60 Q N -0.864 118.870 119.800 -0.111 0.000 2.297 60 Q HA -0.142 4.159 4.340 -0.065 0.000 0.204 60 Q C -0.381 175.573 176.000 -0.077 0.000 0.962 60 Q CA 1.377 57.135 55.803 -0.075 0.000 0.879 60 Q CB 0.691 29.397 28.738 -0.053 0.000 0.947 60 Q HN -0.372 7.615 8.270 -0.110 0.217 0.462 61 R N -4.858 115.582 120.500 -0.100 0.000 2.857 61 R HA 0.271 4.564 4.340 -0.078 0.000 0.216 61 R C -1.413 174.818 176.300 -0.114 0.000 1.555 61 R CA -0.561 55.487 56.100 -0.088 0.000 1.408 61 R CB -1.087 29.176 30.300 -0.062 0.000 1.553 61 R HN -0.441 7.573 8.270 -0.131 0.178 0.708 62 A N 1.631 124.361 122.820 -0.149 0.000 2.216 62 A HA -0.171 4.013 4.320 -0.221 0.003 0.214 62 A C 0.344 177.864 177.584 -0.107 0.000 1.160 62 A CA 2.544 54.473 52.037 -0.180 0.000 0.725 62 A CB -0.132 18.729 19.000 -0.232 0.000 0.784 62 A HN 0.441 8.503 8.150 -0.147 0.000 0.472 63 M N -7.228 112.325 119.600 -0.079 0.000 2.453 63 M HA 0.085 4.537 4.480 -0.046 0.000 0.239 63 M C -0.752 175.525 176.300 -0.039 0.000 1.151 63 M CA 0.965 56.234 55.300 -0.051 0.000 0.989 63 M CB -0.373 32.201 32.600 -0.043 0.000 1.548 63 M HN -0.449 7.724 8.290 -0.080 0.068 0.479 64 I N -0.845 119.699 120.570 -0.044 0.000 3.941 64 I HA -0.068 4.087 4.170 -0.024 0.000 0.321 64 I C -0.443 175.662 176.117 -0.019 0.000 1.284 64 I CA 0.160 61.442 61.300 -0.031 0.000 1.226 64 I CB 1.486 39.465 38.000 -0.034 0.000 1.045 64 I HN -0.266 7.738 8.210 -0.061 0.170 0.420 65 L N -1.626 119.585 121.223 -0.020 0.000 2.330 65 L HA 0.404 4.749 4.340 0.008 0.000 0.271 65 L C -1.068 175.807 176.870 0.009 0.000 1.013 65 L CA -1.095 53.747 54.840 0.003 0.000 0.816 65 L CB 1.551 43.621 42.059 0.019 0.000 1.287 65 L HN -0.948 7.225 8.230 -0.036 0.036 0.435 66 G N 0.213 109.026 108.800 0.021 0.000 3.876 66 G HA2 -0.019 4.044 3.960 0.027 0.000 0.249 66 G HA3 -0.019 3.949 3.960 0.013 0.000 0.249 66 G C -1.324 173.591 174.900 0.025 0.000 3.894 66 G CA 0.377 45.490 45.100 0.022 0.000 0.527 66 G HN 0.073 8.379 8.290 0.026 0.000 0.244 67 K N 0.524 120.946 120.400 0.036 0.000 2.373 67 K HA 0.279 4.615 4.320 0.026 0.000 0.200 67 K C 0.238 176.859 176.600 0.034 0.000 1.054 67 K CA 0.203 56.511 56.287 0.034 0.000 1.065 67 K CB 1.085 33.608 32.500 0.038 0.000 0.886 67 K HN 0.232 8.510 8.250 0.048 0.000 0.546 68 S N -3.649 112.074 115.700 0.039 0.000 3.041 68 S HA 0.082 4.570 4.470 0.030 0.000 0.244 68 S C -0.552 174.070 174.600 0.037 0.000 0.837 68 S CA -0.427 57.795 58.200 0.037 0.000 1.206 68 S CB 1.035 64.261 63.200 0.043 0.000 1.218 68 S HN -0.445 7.891 8.310 0.044 0.000 0.591 69 G N 0.329 109.149 108.800 0.033 0.000 3.753 69 G HA2 -0.087 3.886 3.960 0.022 0.000 0.196 69 G HA3 -0.087 3.893 3.960 0.033 0.000 0.196 69 G C -1.283 173.632 174.900 0.025 0.000 1.538 69 G CA 0.207 45.324 45.100 0.029 0.000 1.040 69 G HN -0.269 8.039 8.290 0.031 0.000 0.427 70 E N -2.027 118.194 120.200 0.035 0.000 2.324 70 E HA 0.033 4.558 4.350 0.014 -0.167 0.279 70 E C -1.443 175.179 176.600 0.037 0.000 1.081 70 E CA 0.622 57.035 56.400 0.022 0.000 2.045 70 E CB 0.245 29.947 29.700 0.004 0.000 2.820 70 E HN 0.103 8.494 8.360 0.052 0.000 1.085 71 L N -1.277 119.984 121.223 0.064 0.000 2.966 71 L HA 0.234 4.654 4.340 0.134 0.000 0.262 71 L C 0.709 177.750 176.870 0.286 0.000 1.165 71 L CA 0.240 55.161 54.840 0.134 0.000 0.978 71 L CB 0.860 42.905 42.059 -0.023 0.000 1.337 71 L HN -0.086 8.182 8.230 0.063 0.000 0.563 72 K N 0.913 121.418 120.400 0.174 0.000 2.044 72 K HA -0.235 4.184 4.320 0.165 0.000 0.210 72 K C 1.540 178.228 176.600 0.148 0.000 1.049 72 K CA 3.432 59.808 56.287 0.149 0.000 0.927 72 K CB -1.371 31.180 32.500 0.086 0.000 0.713 72 K HN 0.407 8.727 8.250 0.116 0.000 0.443 73 T N -1.216 113.425 114.554 0.144 0.000 2.684 73 T HA -0.259 4.139 4.350 0.081 0.000 0.267 73 T C 1.629 176.425 174.700 0.160 0.000 1.036 73 T CA 3.559 65.734 62.100 0.124 0.000 1.148 73 T CB -0.647 68.287 68.868 0.111 0.000 0.863 73 T HN 0.188 8.513 8.240 0.133 -0.005 0.436 74 W N 3.078 124.397 121.300 0.031 0.000 2.333 74 W HA -0.362 4.337 4.660 0.065 0.000 0.316 74 W C 1.652 178.196 176.519 0.042 0.000 1.215 74 W CA 3.057 60.429 57.345 0.045 0.000 1.278 74 W CB -0.707 28.771 29.460 0.031 0.000 1.154 74 W HN -0.358 7.981 8.180 0.395 0.078 0.486 75 G N -0.354 108.468 108.800 0.038 0.000 2.606 75 G HA2 -0.562 2.781 3.960 -1.028 0.000 0.221 75 G HA3 -0.562 3.375 3.960 -0.038 0.000 0.221 75 G C 1.072 175.706 174.900 -0.442 0.000 1.152 75 G CA 2.516 47.383 45.100 -0.387 0.000 0.765 75 G HN 0.704 9.222 8.290 0.564 0.110 0.595 76 L N -0.758 120.338 121.223 -0.212 0.000 2.056 76 L HA -0.143 4.078 4.340 -0.199 0.000 0.207 76 L C 3.096 179.827 176.870 -0.232 0.000 1.078 76 L CA 1.625 56.358 54.840 -0.178 0.000 0.749 76 L CB -1.758 40.264 42.059 -0.063 0.000 0.901 76 L HN -0.582 7.602 8.230 -0.087 -0.006 0.433 77 V N -0.515 119.295 119.914 -0.173 0.000 2.244 77 V HA -0.369 3.952 4.120 0.132 -0.121 0.244 77 V C 2.171 178.170 176.094 -0.158 0.000 1.042 77 V CA 3.362 65.677 62.300 0.024 0.000 1.006 77 V CB 0.080 32.009 31.823 0.177 0.000 0.641 77 V HN -0.764 7.243 8.190 -0.143 0.098 0.446 78 L N -1.116 119.735 121.223 -0.620 0.000 2.007 78 L HA -0.118 4.119 4.340 -0.172 0.000 0.205 78 L C 2.263 178.678 176.870 -0.758 0.000 1.073 78 L CA 2.710 57.104 54.840 -0.744 0.000 0.744 78 L CB -1.391 39.718 42.059 -1.584 0.000 0.898 78 L HN 0.884 8.380 8.230 -0.990 0.141 0.435 79 G N -2.573 105.718 108.800 -0.848 0.000 2.606 79 G HA2 -0.445 3.238 3.960 -0.462 0.000 0.223 79 G HA3 -0.445 3.336 3.960 -0.467 -0.101 0.223 79 G C 0.612 175.164 174.900 -0.581 0.000 1.106 79 G CA 2.463 47.225 45.100 -0.563 0.000 0.745 79 G HN 0.529 8.039 8.290 -1.109 0.115 0.597 80 A N 1.492 123.818 122.820 -0.823 0.000 1.873 80 A HA -0.265 3.592 4.320 -0.771 0.000 0.215 80 A C 1.484 177.898 177.584 -1.950 0.000 1.186 80 A CA 2.320 53.558 52.037 -1.332 0.000 0.616 80 A CB -0.604 17.483 19.000 -1.522 0.000 0.823 80 A HN -0.684 6.866 8.150 -0.781 0.131 0.442 81 L N -0.497 119.686 121.223 -1.734 0.000 2.043 81 L HA -0.256 3.506 4.340 -0.963 0.000 0.212 81 L C 1.916 178.529 176.870 -0.429 0.000 1.075 81 L CA 2.639 56.900 54.840 -0.964 0.000 0.752 81 L CB -0.409 41.413 42.059 -0.394 0.000 0.891 81 L HN 0.137 7.422 8.230 -1.420 0.093 0.432 82 K N -2.678 117.493 120.400 -0.380 0.000 2.283 82 K HA -0.338 3.910 4.320 -0.120 0.000 0.202 82 K C 1.693 178.190 176.600 -0.172 0.000 1.048 82 K CA 2.751 58.918 56.287 -0.199 0.000 0.948 82 K CB -0.583 31.821 32.500 -0.160 0.000 0.742 82 K HN -0.418 7.556 8.250 -0.464 -0.002 0.458 83 A N -0.500 122.167 122.820 -0.255 0.000 1.929 83 A HA -0.120 4.137 4.320 -0.105 0.000 0.216 83 A C 1.754 179.325 177.584 -0.021 0.000 1.176 83 A CA 2.722 54.679 52.037 -0.134 0.000 0.628 83 A CB -0.989 17.917 19.000 -0.157 0.000 0.816 83 A HN -0.038 7.658 8.150 -0.448 0.185 0.444 84 A N -1.299 121.552 122.820 0.052 0.000 1.902 84 A HA -0.306 4.067 4.320 0.088 0.000 0.217 84 A C 2.058 179.654 177.584 0.020 0.000 1.181 84 A CA 2.799 54.895 52.037 0.098 0.000 0.623 84 A CB -0.825 18.286 19.000 0.185 0.000 0.818 84 A HN -0.084 7.951 8.150 -0.023 0.102 0.443 85 R N -2.249 118.250 120.500 -0.002 0.000 2.120 85 R HA -0.271 4.073 4.340 0.007 0.000 0.234 85 R C 2.152 178.447 176.300 -0.009 0.000 1.123 85 R CA 2.547 58.645 56.100 -0.003 0.000 0.975 85 R CB 0.213 30.509 30.300 -0.007 0.000 0.866 85 R HN -0.515 7.741 8.270 -0.024 0.000 0.446 86 E N -3.140 117.048 120.200 -0.020 0.000 2.285 86 E HA -0.128 4.213 4.350 -0.015 0.000 0.194 86 E C -0.313 176.279 176.600 -0.014 0.000 0.997 86 E CA 0.429 56.817 56.400 -0.020 0.000 0.845 86 E CB 0.421 30.102 29.700 -0.031 0.000 0.782 86 E HN -0.580 7.653 8.360 -0.032 0.109 0.491 87 E N 0.000 120.194 120.200 -0.010 0.000 2.725 87 E HA 0.000 4.403 4.350 -0.007 -0.057 0.291 87 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 87 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 87 E HN 0.000 8.201 8.360 -0.006 0.155 0.440