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 2kga_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 4.471 4.480 -0.015 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 A N -1.384 121.432 122.820 -0.006 0.000 3.172 2 A HA -0.180 4.140 4.320 -0.001 0.000 0.263 2 A C -1.302 176.276 177.584 -0.009 0.000 1.215 2 A CA 0.780 52.815 52.037 -0.004 0.000 1.065 2 A CB -0.470 18.530 19.000 -0.000 0.000 1.148 2 A HN 0.431 8.577 8.150 -0.006 0.000 0.904 3 T N -0.775 113.769 114.554 -0.017 0.000 3.842 3 T HA 0.169 4.508 4.350 -0.019 0.000 0.336 3 T C -1.399 173.282 174.700 -0.032 0.000 0.900 3 T CA 0.080 62.168 62.100 -0.020 0.000 1.022 3 T CB 0.303 69.162 68.868 -0.015 0.000 1.068 3 T HN -0.457 7.693 8.240 -0.020 0.078 0.464 4 L N 0.108 121.306 121.223 -0.041 0.000 0.640 4 L HA -0.377 3.926 4.340 -0.061 0.000 0.356 4 L C -1.614 175.202 176.870 -0.089 0.000 0.995 4 L CA 0.392 55.198 54.840 -0.058 0.000 1.223 4 L CB -0.380 41.654 42.059 -0.042 0.000 0.095 4 L HN -0.015 8.193 8.230 -0.037 0.000 0.099 5 L N 1.950 123.108 121.223 -0.107 0.000 2.292 5 L HA 0.199 4.425 4.340 -0.190 0.000 0.284 5 L C -1.008 175.819 176.870 -0.072 0.000 1.065 5 L CA 0.035 54.790 54.840 -0.142 0.000 0.806 5 L CB 1.064 43.021 42.059 -0.171 0.000 1.175 5 L HN 0.430 9.053 8.230 -0.087 -0.446 0.431 6 T N 2.729 117.250 114.554 -0.054 0.000 2.910 6 T HA 0.324 4.656 4.350 -0.029 0.000 0.279 6 T C 0.559 175.265 174.700 0.010 0.000 0.989 6 T CA -1.833 60.253 62.100 -0.023 0.000 0.968 6 T CB 1.744 70.601 68.868 -0.018 0.000 1.135 6 T HN -0.184 8.016 8.240 -0.067 0.000 0.562 7 T N 0.972 115.526 114.554 0.001 0.000 2.607 7 T HA -0.484 3.870 4.350 0.007 0.000 0.267 7 T C 1.542 176.310 174.700 0.112 0.000 1.049 7 T CA 5.560 67.666 62.100 0.011 0.000 1.162 7 T CB -0.525 68.301 68.868 -0.071 0.000 0.863 7 T HN 0.187 8.414 8.240 -0.022 0.000 0.424 8 D N -0.965 119.478 120.400 0.072 0.000 2.123 8 D HA -0.311 4.401 4.640 0.120 0.000 0.196 8 D C 1.933 178.296 176.300 0.105 0.000 0.992 8 D CA 4.356 58.411 54.000 0.092 0.000 0.833 8 D CB -0.516 40.316 40.800 0.055 0.000 0.954 8 D HN 0.234 8.624 8.370 0.033 0.000 0.455 9 D N 0.229 120.674 120.400 0.075 0.000 2.097 9 D HA -0.197 4.494 4.640 0.085 0.000 0.197 9 D C 2.238 178.604 176.300 0.111 0.000 0.984 9 D CA 2.756 56.797 54.000 0.068 0.000 0.826 9 D CB 0.332 41.123 40.800 -0.015 0.000 0.973 9 D HN -0.841 7.459 8.370 0.051 0.101 0.460 10 L N -0.037 121.258 121.223 0.120 0.000 2.056 10 L HA -0.264 4.164 4.340 0.146 0.000 0.207 10 L C 1.335 178.289 176.870 0.140 0.000 1.078 10 L CA 2.441 57.376 54.840 0.158 0.000 0.749 10 L CB -0.258 41.926 42.059 0.209 0.000 0.901 10 L HN -0.208 8.084 8.230 0.104 0.000 0.433 11 R N -1.230 119.407 120.500 0.228 0.000 2.096 11 R HA -0.515 3.718 4.340 -0.178 0.000 0.240 11 R C 2.050 178.379 176.300 0.048 0.000 1.139 11 R CA 3.966 60.145 56.100 0.131 0.000 0.952 11 R CB -0.246 30.261 30.300 0.344 0.000 0.854 11 R HN 0.166 8.626 8.270 0.317 0.000 0.436 12 R N -1.803 118.752 120.500 0.093 0.000 2.080 12 R HA -0.376 4.002 4.340 0.064 0.000 0.236 12 R C 2.372 178.713 176.300 0.067 0.000 1.137 12 R CA 3.086 59.232 56.100 0.078 0.000 0.943 12 R CB -0.409 29.948 30.300 0.095 0.000 0.846 12 R HN -0.465 7.868 8.270 0.121 0.010 0.431 13 A N -0.980 121.898 122.820 0.097 0.000 1.933 13 A HA -0.128 4.449 4.320 0.068 -0.216 0.218 13 A C 2.322 179.949 177.584 0.072 0.000 1.175 13 A CA 2.615 54.708 52.037 0.093 0.000 0.628 13 A CB -0.474 18.624 19.000 0.163 0.000 0.814 13 A HN -0.749 7.478 8.150 0.129 0.000 0.444 14 L N -1.866 119.384 121.223 0.046 0.000 2.005 14 L HA -0.310 4.130 4.340 0.166 0.000 0.207 14 L C 2.003 178.932 176.870 0.098 0.000 1.072 14 L CA 2.806 57.689 54.840 0.072 0.000 0.744 14 L CB -0.140 41.831 42.059 -0.147 0.000 0.895 14 L HN -0.094 8.136 8.230 0.021 0.013 0.433 15 V N -1.854 118.073 119.914 0.023 0.000 2.913 15 V HA -0.368 3.763 4.120 0.018 0.000 0.260 15 V C 0.632 176.732 176.094 0.011 0.000 1.098 15 V CA 2.352 64.662 62.300 0.016 0.000 1.121 15 V CB -0.354 31.477 31.823 0.013 0.000 0.714 15 V HN 0.120 8.306 8.190 -0.008 0.000 0.487 16 E N -2.328 117.884 120.200 0.021 0.000 2.106 16 E HA -0.199 4.152 4.350 0.003 0.000 0.192 16 E C 1.198 177.795 176.600 -0.004 0.000 0.984 16 E CA 1.941 58.346 56.400 0.009 0.000 0.806 16 E CB -0.038 29.670 29.700 0.013 0.000 0.750 16 E HN -0.429 7.810 8.360 0.033 0.141 0.458 17 S N -0.350 115.354 115.700 0.007 0.000 2.341 17 S HA -0.075 4.379 4.470 -0.026 0.000 0.216 17 S C 0.015 174.554 174.600 -0.101 0.000 1.034 17 S CA 1.621 59.807 58.200 -0.023 0.000 0.964 17 S CB 0.880 64.100 63.200 0.034 0.000 0.882 17 S HN -0.629 7.601 8.310 0.041 0.104 0.469 18 A N 2.572 125.295 122.820 -0.162 0.000 2.797 18 A HA 0.008 4.150 4.320 -0.296 0.000 0.296 18 A C -1.527 175.980 177.584 -0.129 0.000 1.580 18 A CA -0.252 51.624 52.037 -0.267 0.000 1.277 18 A CB -0.928 17.768 19.000 -0.506 0.000 1.101 18 A HN -0.382 7.721 8.150 -0.078 0.000 0.562 19 G N 1.291 110.030 108.800 -0.102 0.000 2.662 19 G HA2 0.276 4.334 3.960 -0.052 0.000 0.302 19 G HA3 0.276 4.209 3.960 -0.046 0.000 0.302 19 G C -1.226 173.638 174.900 -0.059 0.000 1.389 19 G CA -0.086 44.977 45.100 -0.061 0.000 0.998 19 G HN -0.445 7.749 8.290 -0.114 0.027 0.502 20 E N -1.325 118.848 120.200 -0.044 0.000 3.547 20 E HA -0.347 3.986 4.350 -0.028 0.000 0.309 20 E C -1.133 175.440 176.600 -0.044 0.000 0.855 20 E CA 0.947 57.325 56.400 -0.037 0.000 1.122 20 E CB -1.410 28.270 29.700 -0.034 0.000 1.569 20 E HN 0.306 8.946 8.360 -0.036 -0.301 0.429 21 T N -0.631 113.889 114.554 -0.056 0.000 3.816 21 T HA 0.195 4.520 4.350 -0.043 0.000 0.232 21 T C -1.812 172.858 174.700 -0.051 0.000 1.125 21 T CA -0.457 61.607 62.100 -0.061 0.000 1.609 21 T CB 0.484 69.291 68.868 -0.100 0.000 0.805 21 T HN -0.540 7.593 8.240 -0.059 0.072 0.647 22 D N 0.734 121.117 120.400 -0.027 0.000 2.494 22 D HA 0.157 4.790 4.640 -0.011 0.000 0.259 22 D C 1.072 177.373 176.300 0.001 0.000 1.109 22 D CA -0.697 53.296 54.000 -0.011 0.000 1.040 22 D CB 1.025 41.821 40.800 -0.007 0.000 1.175 22 D HN -0.401 7.954 8.370 -0.024 0.000 0.584 23 G N -1.191 107.616 108.800 0.012 0.000 2.255 23 G HA2 -0.182 3.787 3.960 0.015 0.000 0.196 23 G HA3 -0.182 3.785 3.960 0.012 0.000 0.196 23 G C -0.566 174.350 174.900 0.026 0.000 0.998 23 G CA 0.328 45.438 45.100 0.016 0.000 0.656 23 G HN 0.470 8.769 8.290 0.015 0.000 0.490 24 T N -0.998 113.577 114.554 0.035 0.000 2.891 24 T HA -0.004 4.372 4.350 0.043 0.000 0.294 24 T C -0.394 174.341 174.700 0.060 0.000 1.065 24 T CA -1.068 61.062 62.100 0.050 0.000 0.936 24 T CB 1.304 70.212 68.868 0.067 0.000 1.415 24 T HN -0.567 7.630 8.240 0.031 0.062 0.572 25 D N -0.534 119.912 120.400 0.076 0.000 2.738 25 D HA 0.138 4.824 4.640 0.078 0.000 0.246 25 D C -0.194 176.200 176.300 0.156 0.000 1.270 25 D CA -0.482 53.573 54.000 0.093 0.000 0.833 25 D CB -0.157 40.687 40.800 0.073 0.000 1.040 25 D HN 0.339 8.755 8.370 0.077 0.000 0.487 26 L N -0.998 120.304 121.223 0.133 0.000 2.083 26 L HA -0.161 4.257 4.340 0.131 0.000 0.209 26 L C -0.132 176.833 176.870 0.158 0.000 1.083 26 L CA 1.970 56.879 54.840 0.114 0.000 0.752 26 L CB 0.527 42.628 42.059 0.070 0.000 0.899 26 L HN -0.661 7.533 8.230 0.101 0.097 0.433 27 S N -1.509 114.269 115.700 0.130 0.000 3.036 27 S HA -0.023 4.546 4.470 0.165 0.000 0.301 27 S C -0.638 174.053 174.600 0.152 0.000 1.205 27 S CA 0.534 58.817 58.200 0.138 0.000 0.999 27 S CB -0.807 62.441 63.200 0.080 0.000 1.337 27 S HN -0.079 8.290 8.310 0.098 0.000 0.515 28 G N 4.598 113.532 108.800 0.223 0.000 2.060 28 G HA2 -0.109 3.900 3.960 0.081 0.000 0.060 28 G HA3 -0.109 4.006 3.960 0.093 -0.099 0.060 28 G C -2.256 172.674 174.900 0.051 0.000 0.724 28 G CA 0.381 45.553 45.100 0.121 0.000 1.129 28 G HN -0.332 8.155 8.290 0.370 0.025 0.374 29 D N 1.718 122.117 120.400 -0.002 0.000 2.420 29 D HA 0.237 4.617 4.640 -0.433 0.000 0.255 29 D C -0.915 175.302 176.300 -0.137 0.000 1.185 29 D CA -0.664 53.218 54.000 -0.196 0.000 0.904 29 D CB 0.035 40.749 40.800 -0.144 0.000 1.102 29 D HN 0.206 9.078 8.370 0.051 -0.472 0.534 30 F N 2.795 122.705 119.950 -0.067 0.000 2.682 30 F HA 0.142 4.608 4.527 -0.101 0.000 0.308 30 F C 0.079 175.779 175.800 -0.167 0.000 1.093 30 F CA -1.306 56.626 58.000 -0.114 0.000 1.244 30 F CB 0.020 38.948 39.000 -0.121 0.000 1.052 30 F HN -0.023 7.526 8.300 -1.251 0.000 0.573 31 L N 1.018 122.003 121.223 -0.397 0.000 2.043 31 L HA -0.407 3.836 4.340 -0.161 0.000 0.212 31 L C 0.945 177.734 176.870 -0.135 0.000 1.075 31 L CA 3.151 57.842 54.840 -0.250 0.000 0.752 31 L CB -0.368 41.515 42.059 -0.293 0.000 0.891 31 L HN -0.437 7.418 8.230 -0.625 0.000 0.432 32 D N -5.918 114.410 120.400 -0.120 0.000 2.369 32 D HA -0.076 4.516 4.640 -0.080 0.000 0.211 32 D C -0.427 175.827 176.300 -0.077 0.000 1.077 32 D CA -0.753 53.197 54.000 -0.085 0.000 0.842 32 D CB 0.073 40.833 40.800 -0.067 0.000 0.947 32 D HN -0.041 8.249 8.370 -0.133 0.000 0.509 33 L N -0.606 120.565 121.223 -0.087 0.000 2.395 33 L HA -0.058 4.253 4.340 -0.049 0.000 0.269 33 L C -0.207 176.578 176.870 -0.140 0.000 1.133 33 L CA 0.002 54.797 54.840 -0.075 0.000 0.812 33 L CB 0.681 42.719 42.059 -0.034 0.000 1.125 33 L HN -0.633 7.352 8.230 -0.091 0.191 0.452 34 R N -1.176 119.273 120.500 -0.084 0.000 2.441 34 R HA 0.270 4.729 4.340 -0.105 -0.182 0.284 34 R C 1.762 178.015 176.300 -0.078 0.000 1.070 34 R CA -3.054 53.004 56.100 -0.069 0.000 1.047 34 R CB 0.180 30.491 30.300 0.020 0.000 1.016 34 R HN 0.623 9.296 8.270 -0.039 -0.426 0.477 35 F N 3.553 123.499 119.950 -0.006 0.000 2.154 35 F HA -0.480 4.006 4.527 -0.068 0.000 0.301 35 F C 1.952 177.820 175.800 0.113 0.000 1.087 35 F CA 5.038 63.032 58.000 -0.010 0.000 1.274 35 F CB -0.497 38.457 39.000 -0.077 0.000 1.009 35 F HN 0.430 8.743 8.300 0.022 0.000 0.485 36 E N -2.518 117.828 120.200 0.242 0.000 2.097 36 E HA -0.365 4.215 4.350 0.177 -0.124 0.196 36 E C 2.181 178.858 176.600 0.129 0.000 1.000 36 E CA 2.544 59.044 56.400 0.166 0.000 0.804 36 E CB -0.400 29.368 29.700 0.113 0.000 0.740 36 E HN 0.450 8.940 8.360 0.231 0.009 0.454 37 D N -4.059 116.399 120.400 0.097 0.000 2.348 37 D HA -0.089 4.592 4.640 0.069 0.000 0.211 37 D C 1.292 177.643 176.300 0.086 0.000 0.998 37 D CA 1.402 55.445 54.000 0.071 0.000 0.873 37 D CB 0.052 40.877 40.800 0.042 0.000 0.925 37 D HN -0.315 7.983 8.370 0.084 0.122 0.524 38 I N -8.738 111.909 120.570 0.129 0.000 3.861 38 I HA 0.395 4.635 4.170 0.116 0.000 0.329 38 I C 0.550 176.810 176.117 0.238 0.000 1.321 38 I CA -0.896 60.506 61.300 0.170 0.000 1.126 38 I CB -0.286 37.801 38.000 0.146 0.000 1.018 38 I HN -0.600 7.547 8.210 0.137 0.145 0.407 39 G N -0.178 108.736 108.800 0.190 0.000 2.131 39 G HA2 -0.404 3.593 3.960 0.063 0.000 0.223 39 G HA3 -0.404 3.569 3.960 0.022 0.000 0.223 39 G C -0.875 174.054 174.900 0.049 0.000 0.990 39 G CA 0.157 45.308 45.100 0.086 0.000 0.671 39 G HN -0.617 7.699 8.290 0.176 0.079 0.521 40 Y N 0.987 121.350 120.300 0.104 0.000 2.341 40 Y HA 0.042 4.633 4.550 0.068 0.000 0.340 40 Y C -1.250 174.692 175.900 0.070 0.000 0.997 40 Y CA 0.442 58.608 58.100 0.110 0.000 1.149 40 Y CB 0.468 39.069 38.460 0.236 0.000 1.171 40 Y HN 0.121 8.682 8.280 0.469 0.000 0.494 41 D N 3.985 124.459 120.400 0.124 0.000 2.253 41 D HA 0.157 4.850 4.640 0.088 0.000 0.249 41 D C 0.591 176.931 176.300 0.065 0.000 1.049 41 D CA 0.013 54.059 54.000 0.076 0.000 0.929 41 D CB 2.709 43.523 40.800 0.023 0.000 1.176 41 D HN 0.094 8.484 8.370 0.033 0.000 0.437 42 S N 1.939 117.658 115.700 0.033 0.000 2.387 42 S HA -0.351 4.099 4.470 -0.033 0.000 0.230 42 S C 1.880 176.469 174.600 -0.017 0.000 1.035 42 S CA 3.469 61.665 58.200 -0.006 0.000 1.014 42 S CB -0.372 62.824 63.200 -0.005 0.000 0.836 42 S HN 0.236 8.568 8.310 0.036 0.000 0.466 43 L N 1.341 122.560 121.223 -0.006 0.000 2.017 43 L HA -0.174 4.156 4.340 -0.017 0.000 0.208 43 L C 1.779 178.641 176.870 -0.012 0.000 1.073 43 L CA 2.594 57.426 54.840 -0.013 0.000 0.745 43 L CB -1.393 40.659 42.059 -0.012 0.000 0.894 43 L HN 0.036 8.246 8.230 0.001 0.021 0.432 44 A N -1.742 121.077 122.820 -0.002 0.000 2.015 44 A HA -0.198 4.331 4.320 -0.013 -0.217 0.219 44 A C 2.451 180.071 177.584 0.060 0.000 1.163 44 A CA 2.505 54.545 52.037 0.005 0.000 0.646 44 A CB -0.752 18.216 19.000 -0.052 0.000 0.806 44 A HN -0.610 7.541 8.150 0.001 0.000 0.448 45 L N -0.101 121.142 121.223 0.034 0.000 2.056 45 L HA -0.268 4.021 4.340 -0.084 0.000 0.207 45 L C 1.236 178.046 176.870 -0.101 0.000 1.078 45 L CA 3.355 58.134 54.840 -0.102 0.000 0.749 45 L CB -0.237 41.652 42.059 -0.284 0.000 0.901 45 L HN -0.200 7.921 8.230 0.027 0.125 0.433 46 M N -2.075 117.486 119.600 -0.065 0.000 2.229 46 M HA -0.375 4.067 4.480 -0.063 0.000 0.264 46 M C 1.877 178.158 176.300 -0.032 0.000 1.063 46 M CA 3.969 59.239 55.300 -0.050 0.000 1.114 46 M CB -0.592 31.985 32.600 -0.037 0.000 1.387 46 M HN -0.158 8.022 8.290 -0.053 0.079 0.420 47 E N 0.765 120.953 120.200 -0.020 0.000 2.051 47 E HA -0.369 3.971 4.350 -0.017 0.000 0.192 47 E C 2.509 179.106 176.600 -0.005 0.000 0.991 47 E CA 3.163 59.555 56.400 -0.012 0.000 0.799 47 E CB -0.321 29.372 29.700 -0.010 0.000 0.748 47 E HN -0.209 8.046 8.360 -0.018 0.094 0.449 48 T N 2.801 117.362 114.554 0.012 0.000 2.674 48 T HA -0.352 4.018 4.350 0.034 0.000 0.265 48 T C 1.656 176.360 174.700 0.007 0.000 1.039 48 T CA 4.500 66.617 62.100 0.029 0.000 1.150 48 T CB 0.037 68.949 68.868 0.073 0.000 0.864 48 T HN -0.202 8.050 8.240 0.020 0.000 0.427 49 A N 0.617 123.425 122.820 -0.020 0.000 1.883 49 A HA -0.332 3.990 4.320 0.003 0.000 0.217 49 A C 1.683 179.264 177.584 -0.004 0.000 1.186 49 A CA 3.091 55.119 52.037 -0.016 0.000 0.624 49 A CB -0.923 18.051 19.000 -0.044 0.000 0.822 49 A HN 0.139 8.263 8.150 -0.042 0.000 0.444 50 A N -1.294 121.517 122.820 -0.015 0.000 1.902 50 A HA -0.238 4.268 4.320 -0.012 -0.193 0.217 50 A C 1.736 179.306 177.584 -0.025 0.000 1.181 50 A CA 2.641 54.668 52.037 -0.016 0.000 0.623 50 A CB -0.624 18.365 19.000 -0.019 0.000 0.818 50 A HN 0.300 8.332 8.150 -0.020 0.107 0.443 51 R N -1.142 119.340 120.500 -0.030 0.000 2.096 51 R HA -0.276 4.025 4.340 -0.065 0.000 0.235 51 R C 2.239 178.481 176.300 -0.096 0.000 1.127 51 R CA 3.126 59.191 56.100 -0.059 0.000 0.968 51 R CB -0.089 30.180 30.300 -0.052 0.000 0.861 51 R HN -0.481 7.777 8.270 -0.021 0.000 0.440 52 L N -1.495 119.706 121.223 -0.037 0.000 2.017 52 L HA -0.431 3.853 4.340 -0.094 0.000 0.208 52 L C 2.096 178.984 176.870 0.030 0.000 1.073 52 L CA 3.277 58.130 54.840 0.022 0.000 0.745 52 L CB -0.540 41.610 42.059 0.151 0.000 0.894 52 L HN 0.156 8.285 8.230 -0.006 0.097 0.432 53 E N -0.593 119.621 120.200 0.023 0.000 2.058 53 E HA -0.402 4.061 4.350 0.057 -0.079 0.194 53 E C 3.073 179.669 176.600 -0.006 0.000 0.997 53 E CA 3.171 59.586 56.400 0.024 0.000 0.801 53 E CB -0.278 29.429 29.700 0.012 0.000 0.746 53 E HN -0.002 8.367 8.360 0.016 0.000 0.450 54 S N -0.231 115.444 115.700 -0.042 0.000 2.343 54 S HA -0.267 4.182 4.470 -0.036 0.000 0.219 54 S C 1.295 175.836 174.600 -0.098 0.000 1.033 54 S CA 3.145 61.310 58.200 -0.059 0.000 1.014 54 S CB -0.261 62.900 63.200 -0.065 0.000 0.915 54 S HN -0.097 8.187 8.310 -0.043 0.000 0.435 55 R N 0.037 120.414 120.500 -0.205 0.000 2.066 55 R HA -0.236 3.969 4.340 -0.224 0.000 0.232 55 R C 2.177 178.303 176.300 -0.290 0.000 1.131 55 R CA 2.568 58.460 56.100 -0.346 0.000 0.955 55 R CB 0.443 30.350 30.300 -0.654 0.000 0.851 55 R HN 0.008 8.035 8.270 -0.216 0.113 0.432 56 Y N -5.098 115.208 120.300 0.010 0.000 2.466 56 Y HA 0.012 4.569 4.550 0.012 0.000 0.272 56 Y C -0.454 175.451 175.900 0.009 0.000 1.169 56 Y CA -0.903 57.204 58.100 0.011 0.000 1.285 56 Y CB 0.209 38.678 38.460 0.015 0.000 1.078 56 Y HN -0.315 7.833 8.280 -0.221 0.000 0.523 57 G N -0.463 108.397 108.800 0.099 0.000 2.272 57 G HA2 -0.329 3.703 3.960 0.037 0.000 0.280 57 G HA3 -0.329 3.668 3.960 0.062 0.000 0.280 57 G C -0.494 174.449 174.900 0.072 0.000 1.067 57 G CA 0.228 45.367 45.100 0.065 0.000 0.902 57 G HN -0.490 7.762 8.290 0.041 0.063 0.500 58 V N -5.657 114.306 119.914 0.082 0.000 3.177 58 V HA 0.408 4.562 4.120 0.057 0.000 0.319 58 V C -1.750 174.371 176.094 0.045 0.000 1.125 58 V CA -2.816 59.526 62.300 0.070 0.000 1.029 58 V CB 2.423 34.301 31.823 0.093 0.000 1.119 58 V HN -0.746 7.496 8.190 0.086 0.000 0.452 59 S N -0.106 115.616 115.700 0.035 0.000 2.779 59 S HA 0.204 4.803 4.470 0.022 -0.116 0.293 59 S C -0.872 173.741 174.600 0.021 0.000 1.150 59 S CA -0.516 57.699 58.200 0.024 0.000 1.057 59 S CB 1.597 64.808 63.200 0.018 0.000 1.021 59 S HN -0.146 8.186 8.310 0.036 0.000 0.485 60 I N 7.080 127.662 120.570 0.018 0.000 2.352 60 I HA 0.160 4.341 4.170 0.018 0.000 0.290 60 I C -1.718 174.403 176.117 0.008 0.000 1.036 60 I CA -2.169 59.140 61.300 0.015 0.000 1.336 60 I CB 0.232 38.239 38.000 0.012 0.000 1.407 60 I HN 0.399 9.042 8.210 0.016 -0.424 0.497 61 P HA 0.182 4.605 4.420 0.004 0.000 0.271 61 P C -0.538 176.763 177.300 0.002 0.000 1.216 61 P CA -0.611 62.492 63.100 0.005 0.000 0.776 61 P CB 1.001 32.705 31.700 0.007 0.000 0.881 62 D N 1.409 121.809 120.400 -0.000 0.000 2.149 62 D HA -0.403 4.233 4.640 -0.006 0.000 0.198 62 D C 1.607 177.905 176.300 -0.003 0.000 0.990 62 D CA 3.537 57.535 54.000 -0.003 0.000 0.839 62 D CB 0.215 41.014 40.800 -0.003 0.000 0.948 62 D HN 0.421 8.792 8.370 0.001 0.000 0.460 63 D N -3.142 117.258 120.400 0.001 0.000 2.224 63 D HA -0.177 4.464 4.640 0.002 0.000 0.205 63 D C 1.245 177.548 176.300 0.004 0.000 0.965 63 D CA 2.518 56.519 54.000 0.003 0.000 0.852 63 D CB -0.221 40.581 40.800 0.004 0.000 0.947 63 D HN 0.222 8.573 8.370 0.002 0.021 0.494 64 V N -0.974 118.942 119.914 0.005 0.000 2.535 64 V HA -0.250 3.877 4.120 0.012 0.000 0.246 64 V C 1.662 177.757 176.094 0.002 0.000 1.045 64 V CA 2.655 64.959 62.300 0.008 0.000 1.058 64 V CB 0.233 32.063 31.823 0.011 0.000 0.689 64 V HN -0.595 7.454 8.190 0.004 0.143 0.461 65 A N 0.186 123.002 122.820 -0.007 0.000 2.024 65 A HA -0.142 4.158 4.320 -0.032 0.000 0.220 65 A C 1.270 178.834 177.584 -0.032 0.000 1.164 65 A CA 2.904 54.926 52.037 -0.025 0.000 0.643 65 A CB -0.758 18.226 19.000 -0.027 0.000 0.806 65 A HN 0.113 8.260 8.150 -0.005 0.000 0.451 66 G N -3.762 105.029 108.800 -0.015 0.000 3.126 66 G HA2 0.061 4.008 3.960 -0.022 0.000 0.224 66 G HA3 0.061 4.017 3.960 -0.007 0.000 0.224 66 G C -0.133 174.770 174.900 0.005 0.000 1.142 66 G CA 0.183 45.276 45.100 -0.011 0.000 0.759 66 G HN -0.376 7.878 8.290 -0.008 0.031 0.550 67 R N -1.335 119.172 120.500 0.012 0.000 2.334 67 R HA 0.161 4.518 4.340 0.027 0.000 0.212 67 R C -0.038 176.292 176.300 0.050 0.000 0.897 67 R CA 0.245 56.361 56.100 0.027 0.000 1.056 67 R CB 0.985 31.299 30.300 0.024 0.000 1.046 67 R HN -0.257 7.826 8.270 0.007 0.192 0.513 68 V N 2.215 122.160 119.914 0.053 0.000 2.223 68 V HA -0.096 4.101 4.120 0.129 0.000 0.249 68 V C -1.127 175.092 176.094 0.209 0.000 1.233 68 V CA -0.309 62.062 62.300 0.118 0.000 1.131 68 V CB -0.305 31.576 31.823 0.096 0.000 1.298 68 V HN -0.649 7.511 8.190 0.021 0.043 0.498 69 D N 6.231 126.757 120.400 0.209 0.000 2.327 69 D HA -0.047 4.795 4.640 0.337 0.000 0.205 69 D C -0.694 175.760 176.300 0.257 0.000 0.989 69 D CA 0.865 55.022 54.000 0.262 0.000 0.873 69 D CB 1.089 41.966 40.800 0.129 0.000 0.955 69 D HN -0.226 8.187 8.370 0.139 0.041 0.515 70 T N -3.607 111.037 114.554 0.150 0.000 2.841 70 T HA 0.797 5.141 4.350 -0.254 -0.146 0.283 70 T C -1.142 173.555 174.700 -0.006 0.000 1.000 70 T CA -3.495 58.572 62.100 -0.054 0.000 0.977 70 T CB 2.166 71.013 68.868 -0.036 0.000 0.979 70 T HN -0.640 7.670 8.240 0.165 0.029 0.446 71 P HA -0.227 4.341 4.420 0.247 0.000 0.220 71 P C 0.742 178.097 177.300 0.093 0.000 1.144 71 P CA 2.238 65.344 63.100 0.010 0.000 0.800 71 P CB -0.028 31.711 31.700 0.065 0.000 0.772 72 R N -1.600 118.913 120.500 0.021 0.000 2.096 72 R HA -0.445 3.896 4.340 0.001 0.000 0.240 72 R C 1.935 178.260 176.300 0.041 0.000 1.139 72 R CA 3.742 59.849 56.100 0.012 0.000 0.952 72 R CB -0.274 30.017 30.300 -0.016 0.000 0.854 72 R HN -0.399 7.819 8.270 -0.027 0.036 0.436 73 E N -1.344 118.895 120.200 0.065 0.000 2.106 73 E HA -0.279 4.097 4.350 0.044 0.000 0.192 73 E C 2.503 179.149 176.600 0.077 0.000 0.984 73 E CA 2.670 59.110 56.400 0.068 0.000 0.806 73 E CB -0.656 29.093 29.700 0.082 0.000 0.750 73 E HN -0.421 7.879 8.360 0.073 0.103 0.458 74 L N 0.076 121.371 121.223 0.120 0.000 2.027 74 L HA -0.193 4.199 4.340 0.086 0.000 0.206 74 L C 2.116 179.036 176.870 0.084 0.000 1.074 74 L CA 2.427 57.337 54.840 0.116 0.000 0.745 74 L CB -0.626 41.551 42.059 0.196 0.000 0.898 74 L HN -0.868 7.341 8.230 0.158 0.116 0.433 75 L N -0.402 120.872 121.223 0.085 0.000 2.013 75 L HA -0.407 3.962 4.340 0.048 0.000 0.212 75 L C 1.248 178.132 176.870 0.023 0.000 1.073 75 L CA 3.595 58.465 54.840 0.050 0.000 0.753 75 L CB -0.648 41.436 42.059 0.042 0.000 0.890 75 L HN 0.524 8.709 8.230 0.106 0.108 0.432 76 D N -1.177 119.237 120.400 0.024 0.000 2.123 76 D HA -0.311 4.331 4.640 0.004 0.000 0.196 76 D C 2.345 178.654 176.300 0.014 0.000 0.992 76 D CA 3.508 57.516 54.000 0.013 0.000 0.833 76 D CB 0.085 40.894 40.800 0.014 0.000 0.954 76 D HN -0.084 8.305 8.370 0.032 0.000 0.455 77 L N -0.085 121.152 121.223 0.025 0.000 2.046 77 L HA -0.255 4.096 4.340 0.018 0.000 0.208 77 L C 1.886 178.767 176.870 0.020 0.000 1.077 77 L CA 3.297 58.151 54.840 0.023 0.000 0.747 77 L CB -0.498 41.579 42.059 0.030 0.000 0.896 77 L HN -0.314 7.855 8.230 0.034 0.082 0.432 78 I N -0.414 120.168 120.570 0.020 0.000 2.252 78 I HA -0.522 3.663 4.170 0.025 0.000 0.245 78 I C 2.254 178.361 176.117 -0.016 0.000 1.102 78 I CA 3.068 64.372 61.300 0.007 0.000 1.385 78 I CB -1.735 36.257 38.000 -0.013 0.000 1.064 78 I HN 0.406 8.632 8.210 0.027 0.000 0.414 79 N N 0.344 119.032 118.700 -0.020 0.000 2.166 79 N HA -0.248 4.469 4.740 -0.038 0.000 0.186 79 N C 2.734 178.237 175.510 -0.012 0.000 1.019 79 N CA 3.398 56.433 53.050 -0.024 0.000 0.856 79 N CB -0.630 37.844 38.487 -0.022 0.000 0.993 79 N HN 0.452 8.825 8.380 -0.012 0.000 0.426 80 G N -0.470 108.328 108.800 -0.003 0.000 2.402 80 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.216 80 G HA3 -0.204 3.759 3.960 0.004 0.000 0.216 80 G C 0.677 175.579 174.900 0.005 0.000 1.162 80 G CA 1.707 46.808 45.100 0.001 0.000 0.777 80 G HN 0.304 8.506 8.290 -0.000 0.087 0.539 81 A N 2.005 124.830 122.820 0.009 0.000 1.929 81 A HA -0.290 4.039 4.320 0.015 0.000 0.216 81 A C 1.905 179.498 177.584 0.014 0.000 1.176 81 A CA 2.791 54.838 52.037 0.016 0.000 0.628 81 A CB -0.350 18.666 19.000 0.027 0.000 0.816 81 A HN 0.163 8.137 8.150 0.009 0.182 0.444 82 L N -3.106 118.120 121.223 0.005 0.000 2.046 82 L HA -0.388 3.960 4.340 0.013 0.000 0.208 82 L C 1.460 178.331 176.870 0.001 0.000 1.077 82 L CA 2.800 57.640 54.840 0.001 0.000 0.747 82 L CB -0.198 41.847 42.059 -0.023 0.000 0.896 82 L HN 0.261 8.380 8.230 -0.002 0.110 0.432 83 A N -3.242 119.577 122.820 -0.003 0.000 1.972 83 A HA -0.210 4.109 4.320 -0.002 0.000 0.219 83 A C 1.537 179.122 177.584 0.003 0.000 1.169 83 A CA 2.233 54.270 52.037 -0.001 0.000 0.635 83 A CB 0.057 19.055 19.000 -0.003 0.000 0.810 83 A HN -0.401 7.746 8.150 -0.005 0.000 0.446 84 E N -0.808 119.395 120.200 0.005 0.000 2.112 84 E HA -0.116 4.237 4.350 0.006 0.000 0.190 84 E C 0.258 176.864 176.600 0.010 0.000 0.979 84 E CA 0.083 56.487 56.400 0.007 0.000 0.814 84 E CB 0.424 30.129 29.700 0.009 0.000 0.762 84 E HN -0.338 7.918 8.360 0.005 0.108 0.460 85 A N -0.082 122.746 122.820 0.013 0.000 2.440 85 A HA -0.021 4.308 4.320 0.015 0.000 0.251 85 A C -1.858 175.734 177.584 0.014 0.000 1.089 85 A CA 0.625 52.672 52.037 0.016 0.000 0.779 85 A CB 0.721 19.736 19.000 0.024 0.000 1.022 85 A HN -0.216 7.753 8.150 0.013 0.189 0.492 86 A N 0.000 122.828 122.820 0.013 0.000 2.254 86 A HA 0.000 4.327 4.320 0.011 0.000 0.244 86 A CA 0.000 52.044 52.037 0.011 0.000 0.836 86 A CB 0.000 19.005 19.000 0.009 0.000 0.831 86 A HN 0.000 8.158 8.150 0.013 0.000 0.486