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 2k0y_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 4.476 4.480 -0.007 0.000 0.227 1 M C 0.000 176.296 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 A N 0.316 123.141 122.820 0.008 0.000 1.948 2 A HA -0.121 4.206 4.320 0.013 0.000 0.220 2 A C -0.199 177.399 177.584 0.025 0.000 1.177 2 A CA 2.255 54.303 52.037 0.019 0.000 0.636 2 A CB -0.252 18.767 19.000 0.031 0.000 0.815 2 A HN 0.304 8.461 8.150 0.012 0.000 0.449 3 T N -3.302 111.269 114.554 0.028 0.000 2.750 3 T HA -0.189 4.203 4.350 0.071 0.000 0.286 3 T C -1.219 173.407 174.700 -0.124 0.000 0.911 3 T CA 0.643 62.747 62.100 0.008 0.000 1.130 3 T CB -0.366 68.546 68.868 0.073 0.000 0.873 3 T HN -0.367 7.890 8.240 0.032 0.002 0.536 4 L N 3.976 125.095 121.223 -0.173 0.000 2.582 4 L HA 0.300 4.505 4.340 -0.225 0.000 0.257 4 L C -2.209 174.542 176.870 -0.199 0.000 0.974 4 L CA -0.603 54.126 54.840 -0.186 0.000 0.851 4 L CB 3.662 45.668 42.059 -0.089 0.000 1.424 4 L HN -0.321 7.837 8.230 -0.120 0.000 0.412 5 L N 3.429 124.541 121.223 -0.185 0.000 2.341 5 L HA 0.317 4.717 4.340 -0.079 -0.107 0.278 5 L C -0.705 176.131 176.870 -0.058 0.000 1.005 5 L CA -1.037 53.734 54.840 -0.115 0.000 0.818 5 L CB 1.511 43.497 42.059 -0.122 0.000 1.259 5 L HN 0.205 8.328 8.230 -0.178 0.000 0.418 6 T N -2.395 112.146 114.554 -0.021 0.000 2.892 6 T HA 0.280 4.612 4.350 -0.029 0.000 0.280 6 T C 1.051 175.756 174.700 0.008 0.000 1.004 6 T CA -2.313 59.780 62.100 -0.012 0.000 0.950 6 T CB 2.607 71.474 68.868 -0.002 0.000 1.309 6 T HN 0.606 9.253 8.240 -0.004 -0.410 0.592 7 T N 2.378 116.936 114.554 0.007 0.000 2.684 7 T HA -0.412 3.934 4.350 -0.006 0.000 0.267 7 T C 1.894 176.670 174.700 0.128 0.000 1.036 7 T CA 5.676 67.797 62.100 0.036 0.000 1.148 7 T CB -0.409 68.470 68.868 0.017 0.000 0.863 7 T HN 0.411 8.648 8.240 -0.006 0.000 0.436 8 D N 0.513 120.966 120.400 0.088 0.000 2.104 8 D HA -0.294 4.404 4.640 0.096 0.000 0.194 8 D C 1.673 178.026 176.300 0.089 0.000 0.994 8 D CA 3.922 57.973 54.000 0.085 0.000 0.830 8 D CB 0.038 40.870 40.800 0.053 0.000 0.959 8 D HN 0.236 8.640 8.370 0.058 0.000 0.452 9 D N -0.595 119.852 120.400 0.078 0.000 2.144 9 D HA -0.254 4.437 4.640 0.086 0.000 0.200 9 D C 2.386 178.751 176.300 0.109 0.000 0.978 9 D CA 3.228 57.280 54.000 0.086 0.000 0.833 9 D CB 0.153 40.994 40.800 0.069 0.000 0.961 9 D HN -0.752 7.578 8.370 0.062 0.078 0.470 10 L N 0.128 121.426 121.223 0.125 0.000 2.056 10 L HA -0.283 4.138 4.340 0.135 0.000 0.207 10 L C 1.343 178.361 176.870 0.246 0.000 1.078 10 L CA 2.700 57.643 54.840 0.172 0.000 0.749 10 L CB -0.079 42.069 42.059 0.149 0.000 0.901 10 L HN 0.119 8.335 8.230 0.105 0.077 0.433 11 R N -1.198 119.470 120.500 0.281 0.000 2.096 11 R HA -0.491 3.791 4.340 -0.097 0.000 0.240 11 R C 2.080 178.381 176.300 0.003 0.000 1.139 11 R CA 3.888 60.035 56.100 0.079 0.000 0.952 11 R CB -0.273 30.054 30.300 0.044 0.000 0.854 11 R HN 0.283 8.731 8.270 0.296 0.000 0.436 12 R N -1.940 118.589 120.500 0.048 0.000 2.103 12 R HA -0.382 3.969 4.340 0.018 0.000 0.242 12 R C 2.216 178.545 176.300 0.049 0.000 1.142 12 R CA 3.179 59.303 56.100 0.040 0.000 0.960 12 R CB -0.432 29.902 30.300 0.057 0.000 0.858 12 R HN -0.339 7.903 8.270 0.077 0.074 0.439 13 A N -0.371 122.495 122.820 0.076 0.000 1.877 13 A HA -0.282 4.087 4.320 0.082 0.000 0.216 13 A C 1.924 179.554 177.584 0.075 0.000 1.186 13 A CA 3.147 55.236 52.037 0.085 0.000 0.620 13 A CB -0.551 18.515 19.000 0.109 0.000 0.822 13 A HN -0.447 7.666 8.150 0.094 0.093 0.443 14 L N -2.019 119.225 121.223 0.036 0.000 2.141 14 L HA -0.070 4.320 4.340 0.083 0.000 0.209 14 L C 3.010 179.910 176.870 0.050 0.000 1.094 14 L CA 3.100 57.928 54.840 -0.020 0.000 0.763 14 L CB -0.337 41.539 42.059 -0.305 0.000 0.908 14 L HN -0.424 7.832 8.230 0.042 0.000 0.437 15 V N 0.855 120.771 119.914 0.004 0.000 2.295 15 V HA -0.592 3.541 4.120 0.021 0.000 0.246 15 V C 1.769 177.893 176.094 0.051 0.000 1.049 15 V CA 4.961 67.271 62.300 0.017 0.000 1.024 15 V CB -0.469 31.348 31.823 -0.009 0.000 0.648 15 V HN 0.238 8.320 8.190 -0.021 0.096 0.447 16 E N -0.687 119.544 120.200 0.052 0.000 2.058 16 E HA -0.415 3.957 4.350 0.037 0.000 0.194 16 E C 2.516 179.156 176.600 0.066 0.000 0.997 16 E CA 3.203 59.634 56.400 0.050 0.000 0.801 16 E CB -0.064 29.664 29.700 0.047 0.000 0.746 16 E HN 0.182 8.570 8.360 0.046 0.000 0.450 17 S N -3.075 112.688 115.700 0.105 0.000 2.481 17 S HA -0.199 4.313 4.470 0.071 0.000 0.231 17 S C 0.806 175.471 174.600 0.109 0.000 0.996 17 S CA 1.979 60.249 58.200 0.117 0.000 0.942 17 S CB 0.148 63.450 63.200 0.171 0.000 0.768 17 S HN -0.093 8.288 8.310 0.119 0.000 0.520 18 A N -0.796 122.112 122.820 0.148 0.000 2.081 18 A HA 0.119 4.459 4.320 0.033 0.000 0.214 18 A C 0.104 177.713 177.584 0.042 0.000 1.158 18 A CA 0.824 52.922 52.037 0.101 0.000 0.724 18 A CB 0.574 19.683 19.000 0.182 0.000 0.826 18 A HN -0.535 7.562 8.150 0.163 0.151 0.463 19 G N -1.104 107.720 108.800 0.041 0.000 2.578 19 G HA2 -0.312 3.660 3.960 0.020 0.000 0.232 19 G HA3 -0.312 3.655 3.960 0.012 0.000 0.232 19 G C -0.843 174.069 174.900 0.019 0.000 1.176 19 G CA -0.259 44.854 45.100 0.021 0.000 0.968 19 G HN -0.316 7.912 8.290 0.055 0.095 0.583 20 E N 3.896 124.102 120.200 0.011 0.000 1.893 20 E HA 0.159 4.514 4.350 0.009 0.000 0.269 20 E C -0.361 176.245 176.600 0.009 0.000 1.129 20 E CA -0.337 56.068 56.400 0.008 0.000 0.904 20 E CB -1.104 28.598 29.700 0.004 0.000 1.077 20 E HN 0.242 8.606 8.360 0.008 0.000 0.407 21 T N 2.825 117.386 114.554 0.010 0.000 2.864 21 T HA 0.199 4.553 4.350 0.007 0.000 0.289 21 T C -0.563 174.137 174.700 -0.001 0.000 1.082 21 T CA -1.733 60.372 62.100 0.008 0.000 1.009 21 T CB 1.297 70.177 68.868 0.020 0.000 1.234 21 T HN -0.501 7.746 8.240 0.011 0.000 0.526 22 D N -0.426 119.970 120.400 -0.006 0.000 2.366 22 D HA 0.032 4.666 4.640 -0.011 0.000 0.205 22 D C 0.279 176.562 176.300 -0.029 0.000 1.022 22 D CA 0.050 54.042 54.000 -0.014 0.000 0.868 22 D CB 0.607 41.400 40.800 -0.012 0.000 0.953 22 D HN 0.507 8.874 8.370 -0.004 0.000 0.514 23 G N 1.078 109.855 108.800 -0.037 0.000 2.159 23 G HA2 -0.329 3.579 3.960 -0.087 0.000 0.227 23 G HA3 -0.329 3.578 3.960 -0.089 0.000 0.227 23 G C -0.273 174.568 174.900 -0.098 0.000 0.986 23 G CA -0.215 44.838 45.100 -0.080 0.000 0.651 23 G HN -0.201 8.031 8.290 -0.022 0.046 0.523 24 T N -1.697 112.825 114.554 -0.054 0.000 13.588 24 T HA -0.507 3.976 4.350 -0.025 -0.148 0.411 24 T C -1.032 173.635 174.700 -0.055 0.000 1.448 24 T CA 2.451 64.525 62.100 -0.042 0.000 2.302 24 T CB -1.370 67.484 68.868 -0.024 0.000 2.729 24 T HN -0.228 8.330 8.240 -0.034 -0.339 0.423 25 D N 0.986 121.348 120.400 -0.062 0.000 2.427 25 D HA 0.107 4.727 4.640 -0.033 0.000 0.224 25 D C -0.465 175.785 176.300 -0.083 0.000 1.157 25 D CA 0.015 53.987 54.000 -0.047 0.000 0.828 25 D CB -0.088 40.706 40.800 -0.011 0.000 0.974 25 D HN -0.040 8.292 8.370 -0.062 0.000 0.498 26 L N -1.543 119.551 121.223 -0.216 0.000 2.599 26 L HA -0.000 4.068 4.340 -0.453 0.000 0.230 26 L C -0.601 176.161 176.870 -0.180 0.000 1.141 26 L CA 0.160 54.718 54.840 -0.468 0.000 0.877 26 L CB -0.484 41.021 42.059 -0.923 0.000 1.009 26 L HN -0.119 7.905 8.230 -0.204 0.083 0.447 27 S N -0.448 115.210 115.700 -0.071 0.000 2.549 27 S HA -0.203 4.256 4.470 -0.018 0.000 0.286 27 S C 0.522 175.150 174.600 0.047 0.000 1.314 27 S CA 1.341 59.534 58.200 -0.011 0.000 1.062 27 S CB 0.383 63.576 63.200 -0.011 0.000 0.865 27 S HN -0.607 7.557 8.310 -0.077 0.100 0.498 28 G N 5.322 114.156 108.800 0.057 0.000 2.550 28 G HA2 -0.390 3.602 3.960 0.054 0.000 0.277 28 G HA3 -0.390 3.601 3.960 0.052 0.000 0.277 28 G C -1.424 173.550 174.900 0.122 0.000 1.190 28 G CA 0.209 45.350 45.100 0.069 0.000 0.971 28 G HN 0.315 8.630 8.290 0.041 0.000 0.559 29 D N 3.405 123.857 120.400 0.088 0.000 2.347 29 D HA 0.069 4.760 4.640 0.086 0.000 0.235 29 D C -0.300 176.062 176.300 0.103 0.000 1.149 29 D CA 0.422 54.462 54.000 0.067 0.000 0.850 29 D CB 0.258 41.053 40.800 -0.007 0.000 1.061 29 D HN 0.195 8.599 8.370 0.056 0.000 0.487 30 F N 2.221 122.136 119.950 -0.058 0.000 2.639 30 F HA 0.357 4.841 4.527 -0.071 0.000 0.302 30 F C 0.167 175.897 175.800 -0.117 0.000 1.097 30 F CA -1.420 56.532 58.000 -0.080 0.000 1.294 30 F CB 0.027 38.979 39.000 -0.079 0.000 1.027 30 F HN 0.034 8.465 8.300 0.219 0.000 0.550 31 L N 1.291 122.228 121.223 -0.477 0.000 2.189 31 L HA -0.370 3.530 4.340 -0.733 0.000 0.214 31 L C 0.793 177.467 176.870 -0.327 0.000 1.097 31 L CA 2.567 57.114 54.840 -0.488 0.000 0.764 31 L CB -1.073 40.797 42.059 -0.314 0.000 0.900 31 L HN -0.290 7.666 8.230 -0.306 0.090 0.436 32 D N -4.218 116.059 120.400 -0.205 0.000 2.367 32 D HA -0.108 4.437 4.640 -0.159 0.000 0.207 32 D C -0.190 176.033 176.300 -0.128 0.000 1.034 32 D CA 0.043 53.956 54.000 -0.145 0.000 0.861 32 D CB 0.168 40.916 40.800 -0.087 0.000 0.943 32 D HN -0.031 8.204 8.370 -0.164 0.037 0.515 33 L N 1.998 123.154 121.223 -0.112 0.000 2.315 33 L HA 0.027 4.338 4.340 -0.049 0.000 0.283 33 L C -0.159 176.611 176.870 -0.167 0.000 1.089 33 L CA -0.004 54.801 54.840 -0.057 0.000 0.833 33 L CB -0.249 41.853 42.059 0.071 0.000 1.170 33 L HN -0.369 7.600 8.230 -0.120 0.189 0.442 34 R N 2.132 122.541 120.500 -0.153 0.000 2.539 34 R HA 0.015 4.213 4.340 -0.431 -0.116 0.275 34 R C 0.908 177.124 176.300 -0.140 0.000 1.077 34 R CA 0.255 56.219 56.100 -0.227 0.000 1.097 34 R CB 0.470 30.719 30.300 -0.085 0.000 1.018 34 R HN 0.138 8.358 8.270 -0.082 0.000 0.483 35 F N 1.811 121.816 119.950 0.091 0.000 2.171 35 F HA -0.356 4.262 4.527 0.152 0.000 0.300 35 F C 2.100 177.986 175.800 0.144 0.000 1.090 35 F CA 4.538 62.621 58.000 0.139 0.000 1.293 35 F CB -0.705 38.386 39.000 0.152 0.000 1.013 35 F HN -0.157 7.917 8.300 -0.378 0.000 0.486 36 E N -2.508 117.849 120.200 0.262 0.000 2.160 36 E HA -0.446 4.011 4.350 0.179 0.000 0.195 36 E C 1.250 177.925 176.600 0.125 0.000 0.991 36 E CA 2.520 59.021 56.400 0.168 0.000 0.810 36 E CB -0.820 28.950 29.700 0.116 0.000 0.742 36 E HN 0.397 8.908 8.360 0.251 0.000 0.466 37 D N -0.517 119.944 120.400 0.102 0.000 2.249 37 D HA -0.113 4.564 4.640 0.062 0.000 0.205 37 D C 1.264 177.617 176.300 0.088 0.000 0.962 37 D CA 1.845 55.887 54.000 0.071 0.000 0.860 37 D CB 0.529 41.351 40.800 0.038 0.000 0.955 37 D HN -0.587 7.686 8.370 0.097 0.155 0.505 38 I N -7.869 112.780 120.570 0.132 0.000 3.861 38 I HA 0.410 4.641 4.170 0.101 0.000 0.329 38 I C 0.136 176.385 176.117 0.220 0.000 1.321 38 I CA -0.742 60.649 61.300 0.151 0.000 1.126 38 I CB -0.480 37.602 38.000 0.136 0.000 1.018 38 I HN -0.713 7.484 8.210 0.155 0.107 0.407 39 G N -0.358 108.555 108.800 0.189 0.000 2.295 39 G HA2 -0.403 3.624 3.960 0.112 0.000 0.287 39 G HA3 -0.403 3.621 3.960 0.107 0.000 0.287 39 G C -0.893 174.114 174.900 0.178 0.000 1.055 39 G CA 0.652 45.842 45.100 0.149 0.000 0.922 39 G HN -0.642 7.550 8.290 0.161 0.195 0.503 40 Y N 0.301 120.673 120.300 0.120 0.000 2.345 40 Y HA 0.055 4.646 4.550 0.067 0.000 0.331 40 Y C -1.456 174.495 175.900 0.084 0.000 0.959 40 Y CA -0.614 57.554 58.100 0.113 0.000 1.204 40 Y CB 1.504 40.086 38.460 0.204 0.000 1.135 40 Y HN 0.097 8.501 8.280 0.383 0.105 0.477 41 D N 4.727 125.134 120.400 0.010 0.000 2.312 41 D HA 0.317 4.995 4.640 0.064 0.000 0.248 41 D C 0.793 177.087 176.300 -0.009 0.000 1.086 41 D CA -0.067 53.941 54.000 0.013 0.000 0.948 41 D CB 2.452 43.234 40.800 -0.031 0.000 1.162 41 D HN 0.237 8.518 8.370 -0.150 0.000 0.446 42 S N 1.624 117.315 115.700 -0.014 0.000 2.402 42 S HA -0.417 3.991 4.470 -0.104 0.000 0.233 42 S C 1.819 176.389 174.600 -0.050 0.000 1.030 42 S CA 3.188 61.357 58.200 -0.051 0.000 1.003 42 S CB 0.026 63.209 63.200 -0.029 0.000 0.813 42 S HN 0.383 8.698 8.310 0.008 0.000 0.477 43 L N 1.182 122.379 121.223 -0.043 0.000 2.027 43 L HA -0.166 4.154 4.340 -0.033 0.000 0.206 43 L C 1.687 178.527 176.870 -0.051 0.000 1.074 43 L CA 2.907 57.722 54.840 -0.042 0.000 0.745 43 L CB -1.309 40.725 42.059 -0.042 0.000 0.898 43 L HN -0.054 8.132 8.230 -0.038 0.021 0.433 44 A N -1.629 121.138 122.820 -0.088 0.000 1.902 44 A HA -0.305 3.955 4.320 -0.099 0.000 0.217 44 A C 2.125 179.719 177.584 0.018 0.000 1.181 44 A CA 2.850 54.812 52.037 -0.124 0.000 0.623 44 A CB -0.777 17.987 19.000 -0.393 0.000 0.818 44 A HN -0.568 7.520 8.150 -0.104 0.000 0.443 45 L N -0.494 120.760 121.223 0.051 0.000 2.046 45 L HA -0.278 4.164 4.340 0.171 0.000 0.208 45 L C 1.794 178.652 176.870 -0.020 0.000 1.077 45 L CA 2.697 57.554 54.840 0.028 0.000 0.747 45 L CB -0.279 41.651 42.059 -0.216 0.000 0.896 45 L HN 0.159 8.314 8.230 -0.004 0.073 0.432 46 M N -1.684 117.898 119.600 -0.030 0.000 2.117 46 M HA -0.525 3.939 4.480 -0.026 0.000 0.262 46 M C 2.240 178.543 176.300 0.005 0.000 1.065 46 M CA 4.641 59.930 55.300 -0.019 0.000 1.114 46 M CB -0.446 32.142 32.600 -0.020 0.000 1.361 46 M HN 0.291 8.371 8.290 -0.039 0.187 0.408 47 E N -0.442 119.765 120.200 0.013 0.000 2.150 47 E HA -0.402 3.958 4.350 0.016 0.000 0.193 47 E C 2.231 178.860 176.600 0.049 0.000 0.985 47 E CA 3.305 59.719 56.400 0.023 0.000 0.814 47 E CB -0.066 29.641 29.700 0.012 0.000 0.752 47 E HN -0.310 7.962 8.360 0.004 0.090 0.466 48 T N 2.587 117.188 114.554 0.079 0.000 2.643 48 T HA -0.361 4.055 4.350 0.109 0.000 0.264 48 T C 1.696 176.439 174.700 0.073 0.000 1.045 48 T CA 4.529 66.691 62.100 0.102 0.000 1.155 48 T CB -0.067 68.886 68.868 0.143 0.000 0.863 48 T HN -0.347 7.816 8.240 0.082 0.127 0.420 49 A N 0.247 123.096 122.820 0.049 0.000 1.940 49 A HA -0.286 4.068 4.320 0.057 0.000 0.219 49 A C 1.640 179.254 177.584 0.050 0.000 1.176 49 A CA 2.926 54.989 52.037 0.043 0.000 0.631 49 A CB -0.894 18.114 19.000 0.014 0.000 0.814 49 A HN 0.156 8.327 8.150 0.035 0.000 0.446 50 A N -1.102 121.741 122.820 0.039 0.000 1.908 50 A HA -0.178 4.469 4.320 0.031 -0.309 0.218 50 A C 2.381 179.989 177.584 0.040 0.000 1.181 50 A CA 2.704 54.762 52.037 0.033 0.000 0.627 50 A CB -0.631 18.382 19.000 0.022 0.000 0.818 50 A HN 0.420 8.376 8.150 0.033 0.213 0.445 51 R N -1.791 118.737 120.500 0.046 0.000 2.081 51 R HA -0.327 4.027 4.340 0.024 0.000 0.235 51 R C 2.568 178.902 176.300 0.057 0.000 1.131 51 R CA 3.280 59.405 56.100 0.041 0.000 0.960 51 R CB -0.212 30.116 30.300 0.048 0.000 0.856 51 R HN -0.420 7.791 8.270 0.050 0.089 0.436 52 L N -1.085 120.201 121.223 0.106 0.000 2.056 52 L HA -0.389 4.109 4.340 0.263 0.000 0.207 52 L C 2.068 179.062 176.870 0.206 0.000 1.078 52 L CA 3.028 57.993 54.840 0.209 0.000 0.749 52 L CB -0.684 41.494 42.059 0.198 0.000 0.901 52 L HN -0.451 7.750 8.230 0.095 0.086 0.433 53 E N -0.005 120.265 120.200 0.116 0.000 2.038 53 E HA -0.452 3.960 4.350 0.103 0.000 0.195 53 E C 2.812 179.453 176.600 0.068 0.000 1.000 53 E CA 3.702 60.155 56.400 0.088 0.000 0.803 53 E CB -0.331 29.400 29.700 0.051 0.000 0.750 53 E HN 0.553 8.782 8.360 0.091 0.186 0.448 54 S N -0.249 115.474 115.700 0.037 0.000 2.356 54 S HA -0.267 4.209 4.470 0.009 0.000 0.223 54 S C 1.955 176.537 174.600 -0.029 0.000 1.032 54 S CA 4.015 62.218 58.200 0.006 0.000 1.005 54 S CB -0.157 63.041 63.200 -0.003 0.000 0.867 54 S HN 0.048 8.382 8.310 0.039 0.000 0.449 55 R N 0.698 121.155 120.500 -0.071 0.000 2.066 55 R HA -0.225 3.996 4.340 -0.199 0.000 0.232 55 R C 1.758 177.860 176.300 -0.331 0.000 1.131 55 R CA 2.706 58.661 56.100 -0.243 0.000 0.955 55 R CB 0.389 30.468 30.300 -0.368 0.000 0.851 55 R HN -0.284 7.969 8.270 -0.028 0.000 0.432 56 Y N -4.684 115.622 120.300 0.009 0.000 2.468 56 Y HA 0.079 4.634 4.550 0.008 0.000 0.268 56 Y C -0.345 175.560 175.900 0.007 0.000 1.177 56 Y CA -0.142 57.963 58.100 0.008 0.000 1.265 56 Y CB 0.396 38.862 38.460 0.010 0.000 1.103 56 Y HN -0.271 8.064 8.280 0.092 0.000 0.522 57 G N 0.159 109.016 108.800 0.094 0.000 2.333 57 G HA2 -0.319 3.664 3.960 0.039 0.000 0.296 57 G HA3 -0.319 3.673 3.960 0.052 0.000 0.296 57 G C -0.887 174.056 174.900 0.071 0.000 1.059 57 G CA 0.490 45.627 45.100 0.062 0.000 1.050 57 G HN -0.440 7.701 8.290 0.054 0.182 0.508 58 V N -4.536 115.425 119.914 0.078 0.000 3.156 58 V HA 0.509 4.657 4.120 0.047 0.000 0.311 58 V C -2.712 173.409 176.094 0.045 0.000 1.208 58 V CA -2.724 59.612 62.300 0.060 0.000 1.063 58 V CB 3.101 34.964 31.823 0.066 0.000 1.098 58 V HN -0.077 8.046 8.190 0.086 0.119 0.452 59 S N -0.668 115.052 115.700 0.033 0.000 2.619 59 S HA 0.261 4.916 4.470 0.028 -0.168 0.280 59 S C -1.181 173.430 174.600 0.019 0.000 1.150 59 S CA -1.249 56.966 58.200 0.025 0.000 0.978 59 S CB 1.663 64.874 63.200 0.018 0.000 1.041 59 S HN -0.156 8.171 8.310 0.029 0.000 0.485 60 I N 7.421 128.002 120.570 0.018 0.000 2.339 60 I HA 0.274 4.450 4.170 0.010 0.000 0.290 60 I C -1.991 174.131 176.117 0.007 0.000 0.994 60 I CA -3.037 58.270 61.300 0.012 0.000 1.191 60 I CB 0.893 38.900 38.000 0.012 0.000 1.343 60 I HN 0.525 9.225 8.210 0.019 -0.479 0.458 61 P HA 0.001 4.423 4.420 0.004 0.000 0.261 61 P C 0.157 177.458 177.300 0.001 0.000 1.183 61 P CA 0.057 63.159 63.100 0.004 0.000 0.761 61 P CB 0.369 32.071 31.700 0.004 0.000 0.785 62 D N 4.094 124.494 120.400 0.000 0.000 2.190 62 D HA -0.454 4.184 4.640 -0.005 0.000 0.200 62 D C 1.102 177.400 176.300 -0.003 0.000 0.992 62 D CA 3.288 57.286 54.000 -0.003 0.000 0.854 62 D CB -0.245 40.554 40.800 -0.002 0.000 0.936 62 D HN 0.387 8.757 8.370 0.002 0.000 0.462 63 D N -1.185 119.215 120.400 -0.000 0.000 2.097 63 D HA -0.204 4.436 4.640 0.001 0.000 0.197 63 D C 2.202 178.503 176.300 0.002 0.000 0.984 63 D CA 2.779 56.780 54.000 0.002 0.000 0.826 63 D CB 0.020 40.823 40.800 0.004 0.000 0.973 63 D HN 0.064 8.411 8.370 0.001 0.023 0.460 64 V N 1.418 121.333 119.914 0.002 0.000 2.548 64 V HA -0.294 3.832 4.120 0.010 0.000 0.249 64 V C 2.169 178.262 176.094 -0.002 0.000 1.055 64 V CA 2.826 65.129 62.300 0.005 0.000 1.065 64 V CB -0.089 31.737 31.823 0.006 0.000 0.681 64 V HN -0.757 7.355 8.190 0.002 0.079 0.462 65 A N -0.590 122.224 122.820 -0.010 0.000 2.024 65 A HA -0.232 4.070 4.320 -0.030 0.000 0.220 65 A C 0.417 177.970 177.584 -0.053 0.000 1.164 65 A CA 2.138 54.158 52.037 -0.028 0.000 0.643 65 A CB -0.457 18.530 19.000 -0.022 0.000 0.806 65 A HN 0.241 8.372 8.150 -0.006 0.015 0.451 66 G N -4.235 104.546 108.800 -0.032 0.000 3.735 66 G HA2 0.277 4.196 3.960 -0.069 0.000 0.283 66 G HA3 0.277 4.222 3.960 -0.025 0.000 0.283 66 G C -0.555 174.345 174.900 -0.000 0.000 1.007 66 G CA -0.857 44.224 45.100 -0.033 0.000 0.821 66 G HN -0.699 7.447 8.290 -0.017 0.134 0.505 67 R N -0.176 120.331 120.500 0.012 0.000 2.282 67 R HA 0.038 4.398 4.340 0.032 0.000 0.195 67 R C 0.267 176.605 176.300 0.064 0.000 0.909 67 R CA -0.397 55.723 56.100 0.032 0.000 1.039 67 R CB 1.219 31.533 30.300 0.023 0.000 1.015 67 R HN -0.191 7.872 8.270 0.002 0.208 0.513 68 V N -2.444 117.520 119.914 0.083 0.000 2.470 68 V HA -0.026 4.172 4.120 0.131 0.000 0.276 68 V C -0.852 175.440 176.094 0.331 0.000 1.040 68 V CA 0.405 62.810 62.300 0.176 0.000 1.008 68 V CB 0.567 32.512 31.823 0.202 0.000 0.990 68 V HN -0.784 7.388 8.190 0.043 0.044 0.477 69 D N 2.855 123.404 120.400 0.247 0.000 2.277 69 D HA 0.036 4.871 4.640 0.325 0.000 0.209 69 D C 0.058 176.384 176.300 0.043 0.000 0.970 69 D CA 1.610 55.742 54.000 0.220 0.000 0.874 69 D CB 1.387 42.237 40.800 0.085 0.000 0.982 69 D HN 0.404 8.865 8.370 0.151 0.000 0.504 70 T N -5.514 109.004 114.554 -0.059 0.000 2.893 70 T HA 0.564 4.507 4.350 -0.678 0.000 0.291 70 T C -1.875 172.621 174.700 -0.341 0.000 1.028 70 T CA -4.014 57.864 62.100 -0.370 0.000 0.995 70 T CB 2.254 70.994 68.868 -0.214 0.000 1.051 70 T HN -0.726 7.554 8.240 0.065 0.000 0.470 71 P HA -0.269 4.205 4.420 0.090 0.000 0.217 71 P C 0.683 177.856 177.300 -0.213 0.000 1.148 71 P CA 2.562 65.453 63.100 -0.349 0.000 0.828 71 P CB -0.097 31.096 31.700 -0.844 0.000 0.783 72 R N -3.813 116.545 120.500 -0.237 0.000 2.103 72 R HA -0.442 3.799 4.340 -0.164 0.000 0.242 72 R C 1.870 178.126 176.300 -0.074 0.000 1.142 72 R CA 3.534 59.544 56.100 -0.151 0.000 0.960 72 R CB -1.377 28.842 30.300 -0.136 0.000 0.858 72 R HN -0.517 7.551 8.270 -0.299 0.023 0.439 73 E N 0.019 120.197 120.200 -0.036 0.000 2.051 73 E HA -0.274 4.072 4.350 -0.008 0.000 0.192 73 E C 2.378 178.994 176.600 0.027 0.000 0.991 73 E CA 2.565 58.970 56.400 0.007 0.000 0.799 73 E CB -0.552 29.174 29.700 0.043 0.000 0.748 73 E HN -0.565 7.757 8.360 -0.050 0.008 0.449 74 L N 0.037 121.304 121.223 0.074 0.000 2.056 74 L HA -0.229 4.145 4.340 0.056 0.000 0.207 74 L C 1.818 178.701 176.870 0.022 0.000 1.078 74 L CA 2.447 57.333 54.840 0.078 0.000 0.749 74 L CB -0.625 41.544 42.059 0.184 0.000 0.901 74 L HN -0.829 7.467 8.230 0.110 0.000 0.433 75 L N -0.227 120.990 121.223 -0.009 0.000 1.989 75 L HA -0.403 3.917 4.340 -0.032 0.000 0.211 75 L C 1.135 177.981 176.870 -0.041 0.000 1.071 75 L CA 3.832 58.647 54.840 -0.040 0.000 0.749 75 L CB -0.501 41.510 42.059 -0.080 0.000 0.890 75 L HN 0.664 8.772 8.230 -0.017 0.113 0.431 76 D N -1.311 119.066 120.400 -0.038 0.000 2.123 76 D HA -0.361 4.255 4.640 -0.040 0.000 0.196 76 D C 2.002 178.286 176.300 -0.027 0.000 0.992 76 D CA 3.660 57.640 54.000 -0.034 0.000 0.833 76 D CB 0.136 40.918 40.800 -0.030 0.000 0.954 76 D HN -0.274 8.072 8.370 -0.039 0.000 0.455 77 L N -0.228 120.985 121.223 -0.016 0.000 2.012 77 L HA -0.298 4.035 4.340 -0.011 0.000 0.210 77 L C 1.928 178.787 176.870 -0.020 0.000 1.073 77 L CA 3.462 58.295 54.840 -0.011 0.000 0.748 77 L CB -0.437 41.623 42.059 0.002 0.000 0.891 77 L HN 0.000 8.225 8.230 -0.009 0.000 0.431 78 I N -1.829 118.724 120.570 -0.027 0.000 2.353 78 I HA -0.597 3.552 4.170 -0.034 0.000 0.248 78 I C 1.788 177.860 176.117 -0.076 0.000 1.119 78 I CA 4.170 65.442 61.300 -0.047 0.000 1.417 78 I CB -0.619 37.350 38.000 -0.053 0.000 1.078 78 I HN 0.036 8.233 8.210 -0.021 0.000 0.421 79 N N 0.760 119.418 118.700 -0.070 0.000 2.104 79 N HA -0.381 4.300 4.740 -0.100 0.000 0.190 79 N C 2.603 178.080 175.510 -0.055 0.000 1.024 79 N CA 3.458 56.464 53.050 -0.073 0.000 0.853 79 N CB 0.004 38.455 38.487 -0.060 0.000 1.008 79 N HN 0.437 8.605 8.380 -0.058 0.177 0.424 80 G N -1.897 106.879 108.800 -0.039 0.000 2.421 80 G HA2 -0.147 3.797 3.960 -0.026 0.000 0.217 80 G HA3 -0.147 3.800 3.960 -0.022 0.000 0.217 80 G C -0.190 174.696 174.900 -0.024 0.000 1.143 80 G CA 1.342 46.426 45.100 -0.027 0.000 0.784 80 G HN 0.183 8.347 8.290 -0.037 0.104 0.541 81 A N 1.627 124.431 122.820 -0.027 0.000 1.872 81 A HA -0.196 4.119 4.320 -0.009 0.000 0.214 81 A C 1.575 179.146 177.584 -0.022 0.000 1.187 81 A CA 2.247 54.273 52.037 -0.017 0.000 0.614 81 A CB 0.012 19.005 19.000 -0.011 0.000 0.826 81 A HN -0.462 7.573 8.150 -0.032 0.096 0.442 82 L N -2.823 118.370 121.223 -0.050 0.000 2.551 82 L HA 0.031 4.516 4.340 -0.031 -0.164 0.228 82 L C 1.571 178.417 176.870 -0.040 0.000 1.153 82 L CA 0.950 55.752 54.840 -0.063 0.000 0.851 82 L CB -1.045 40.917 42.059 -0.161 0.000 0.959 82 L HN 0.408 8.488 8.230 -0.067 0.110 0.451 83 A N -2.667 120.134 122.820 -0.033 0.000 2.015 83 A HA -0.203 4.182 4.320 -0.023 -0.078 0.219 83 A C 0.674 178.252 177.584 -0.009 0.000 1.163 83 A CA 2.334 54.358 52.037 -0.021 0.000 0.646 83 A CB -0.065 18.922 19.000 -0.020 0.000 0.806 83 A HN -0.563 7.386 8.150 -0.036 0.179 0.448 84 E N -3.892 116.305 120.200 -0.005 0.000 2.330 84 E HA 0.003 4.354 4.350 0.002 0.000 0.200 84 E C -0.679 175.928 176.600 0.011 0.000 0.922 84 E CA 0.273 56.675 56.400 0.002 0.000 0.935 84 E CB 2.175 31.876 29.700 0.003 0.000 0.917 84 E HN -0.445 7.754 8.360 -0.009 0.156 0.491 85 A N -0.037 122.792 122.820 0.015 0.000 2.324 85 A HA 0.354 4.692 4.320 0.030 0.000 0.330 85 A C -2.250 175.363 177.584 0.047 0.000 1.165 85 A CA -0.758 51.298 52.037 0.032 0.000 0.813 85 A CB 1.488 20.512 19.000 0.041 0.000 1.197 85 A HN -0.080 8.075 8.150 0.007 0.000 0.484 86 A N 0.000 122.855 122.820 0.059 0.000 2.254 86 A HA 0.000 4.390 4.320 0.117 0.000 0.244 86 A CA 0.000 52.085 52.037 0.080 0.000 0.836 86 A CB 0.000 19.033 19.000 0.054 0.000 0.831 86 A HN 0.000 8.179 8.150 0.048 0.000 0.486