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 2i7u_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKKLREEAAK LFEEWKKLAE EAAKLLEGGG GGGGGELMKL CEEAAKKAEE DATA SEQUENCE LFKLAEERLK KL 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 4.478 4.480 -0.003 0.000 0.227 1 M C 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 K N 0.233 120.630 120.400 -0.005 0.000 1.383 2 K HA -0.249 4.067 4.320 -0.007 0.000 0.667 2 K C -1.533 175.063 176.600 -0.005 0.000 2.564 2 K CA 0.628 56.912 56.287 -0.006 0.000 1.862 2 K CB 0.296 32.793 32.500 -0.006 0.000 2.791 2 K HN 0.220 8.467 8.250 -0.005 0.000 0.165 3 K N -0.520 119.875 120.400 -0.007 0.000 2.937 3 K HA 0.098 4.416 4.320 -0.003 0.000 0.194 3 K C -1.042 175.555 176.600 -0.006 0.000 1.589 3 K CA 0.353 56.637 56.287 -0.005 0.000 1.303 3 K CB 1.464 33.961 32.500 -0.005 0.000 1.864 3 K HN -0.098 8.146 8.250 -0.009 0.000 0.608 4 L N -8.501 112.716 121.223 -0.010 0.000 2.203 4 L HA 0.447 4.782 4.340 -0.009 0.000 0.254 4 L C -0.331 176.525 176.870 -0.023 0.000 1.162 4 L CA 0.690 55.523 54.840 -0.011 0.000 1.407 4 L CB 0.177 42.234 42.059 -0.004 0.000 2.645 4 L HN -0.681 7.542 8.230 -0.013 0.000 0.525 5 R N 1.186 121.670 120.500 -0.027 0.000 2.097 5 R HA -0.266 4.043 4.340 -0.050 0.000 0.236 5 R C 2.056 178.319 176.300 -0.062 0.000 1.135 5 R CA 3.168 59.241 56.100 -0.044 0.000 0.934 5 R CB -1.164 29.115 30.300 -0.035 0.000 0.846 5 R HN 0.379 8.638 8.270 -0.019 0.000 0.431 6 E N -2.193 117.983 120.200 -0.041 0.000 2.150 6 E HA -0.250 4.077 4.350 -0.038 0.000 0.193 6 E C 2.338 178.913 176.600 -0.042 0.000 0.985 6 E CA 2.848 59.227 56.400 -0.034 0.000 0.814 6 E CB -0.498 29.194 29.700 -0.014 0.000 0.752 6 E HN 0.350 8.693 8.360 -0.029 0.000 0.466 7 E N -0.015 120.163 120.200 -0.036 0.000 2.153 7 E HA -0.255 4.079 4.350 -0.026 0.000 0.194 7 E C 1.626 178.193 176.600 -0.056 0.000 0.988 7 E CA 2.407 58.786 56.400 -0.034 0.000 0.811 7 E CB -0.396 29.293 29.700 -0.020 0.000 0.746 7 E HN 0.085 8.328 8.360 -0.030 0.099 0.466 8 A N -0.923 121.852 122.820 -0.077 0.000 1.858 8 A HA -0.281 4.020 4.320 -0.032 0.000 0.216 8 A C 1.859 179.303 177.584 -0.235 0.000 1.190 8 A CA 3.063 55.040 52.037 -0.100 0.000 0.617 8 A CB -0.998 17.940 19.000 -0.104 0.000 0.827 8 A HN 0.020 8.012 8.150 -0.070 0.116 0.443 9 A N -2.532 120.069 122.820 -0.365 0.000 1.986 9 A HA -0.335 3.237 4.320 -1.247 0.000 0.220 9 A C 1.628 179.102 177.584 -0.185 0.000 1.171 9 A CA 2.983 54.670 52.037 -0.584 0.000 0.640 9 A CB -0.894 17.919 19.000 -0.311 0.000 0.811 9 A HN -0.616 7.370 8.150 -0.274 0.000 0.451 10 K N -2.959 117.406 120.400 -0.059 0.000 2.167 10 K HA -0.147 4.216 4.320 0.072 0.000 0.203 10 K C 2.316 178.881 176.600 -0.059 0.000 1.052 10 K CA 1.991 58.278 56.287 0.000 0.000 0.956 10 K CB -0.039 32.458 32.500 -0.005 0.000 0.735 10 K HN -0.667 7.420 8.250 -0.079 0.115 0.451 11 L N -0.050 121.106 121.223 -0.112 0.000 2.141 11 L HA -0.307 3.920 4.340 -0.189 0.000 0.209 11 L C 2.495 179.048 176.870 -0.528 0.000 1.094 11 L CA 2.590 57.294 54.840 -0.227 0.000 0.763 11 L CB -0.055 41.904 42.059 -0.167 0.000 0.908 11 L HN -0.610 7.448 8.230 -0.098 0.114 0.437 12 F N -1.601 117.889 119.950 -0.767 0.000 2.250 12 F HA -0.427 2.913 4.527 -1.979 0.000 0.301 12 F C 1.910 177.395 175.800 -0.525 0.000 1.077 12 F CA 2.607 60.031 58.000 -0.961 0.000 1.348 12 F CB -0.883 37.802 39.000 -0.525 0.000 1.040 12 F HN -0.356 7.905 8.300 -0.029 0.021 0.509 13 E N -1.748 118.388 120.200 -0.106 0.000 2.150 13 E HA -0.304 4.081 4.350 0.059 0.000 0.193 13 E C 2.098 178.654 176.600 -0.074 0.000 0.985 13 E CA 3.314 59.702 56.400 -0.019 0.000 0.814 13 E CB -0.281 29.433 29.700 0.023 0.000 0.752 13 E HN -0.575 7.595 8.360 -0.074 0.146 0.466 14 E N -0.219 119.864 120.200 -0.195 0.000 2.070 14 E HA -0.319 4.009 4.350 -0.036 0.000 0.197 14 E C 2.269 178.890 176.600 0.036 0.000 1.004 14 E CA 3.479 59.813 56.400 -0.110 0.000 0.805 14 E CB -0.683 28.922 29.700 -0.158 0.000 0.744 14 E HN -0.194 7.856 8.360 -0.290 0.136 0.451 15 W N -2.466 118.825 121.300 -0.014 0.000 2.333 15 W HA -0.242 4.394 4.660 -0.039 0.000 0.316 15 W C 2.418 178.929 176.519 -0.013 0.000 1.215 15 W CA 0.981 58.302 57.345 -0.040 0.000 1.278 15 W CB -0.945 28.453 29.460 -0.104 0.000 1.154 15 W HN -0.713 7.139 8.180 -0.546 0.000 0.486 16 K N -0.265 120.268 120.400 0.223 0.000 2.113 16 K HA -0.545 3.862 4.320 0.146 0.000 0.208 16 K C 2.143 178.803 176.600 0.099 0.000 1.047 16 K CA 4.016 60.389 56.287 0.144 0.000 0.928 16 K CB -0.518 32.057 32.500 0.125 0.000 0.716 16 K HN -0.725 7.647 8.250 0.204 0.000 0.446 17 K N -1.711 118.739 120.400 0.083 0.000 2.032 17 K HA -0.262 4.087 4.320 0.049 0.000 0.209 17 K C 2.003 178.640 176.600 0.061 0.000 1.048 17 K CA 2.987 59.309 56.287 0.059 0.000 0.927 17 K CB -0.355 32.172 32.500 0.045 0.000 0.712 17 K HN -0.203 7.987 8.250 0.082 0.109 0.441 18 L N -1.747 119.523 121.223 0.079 0.000 2.217 18 L HA 0.013 4.546 4.340 0.050 -0.162 0.211 18 L C 2.341 179.244 176.870 0.054 0.000 1.107 18 L CA 1.916 56.794 54.840 0.065 0.000 0.783 18 L CB -1.031 41.073 42.059 0.075 0.000 0.919 18 L HN -0.527 7.686 8.230 0.105 0.081 0.442 19 A N 0.530 123.390 122.820 0.067 0.000 1.902 19 A HA -0.359 3.985 4.320 0.039 0.000 0.217 19 A C 1.969 179.576 177.584 0.040 0.000 1.181 19 A CA 3.203 55.271 52.037 0.052 0.000 0.623 19 A CB -0.709 18.331 19.000 0.067 0.000 0.818 19 A HN 0.021 8.092 8.150 0.090 0.133 0.443 20 E N -1.589 118.636 120.200 0.042 0.000 2.077 20 E HA -0.399 3.969 4.350 0.030 0.000 0.193 20 E C 2.361 178.977 176.600 0.026 0.000 0.989 20 E CA 2.879 59.299 56.400 0.033 0.000 0.800 20 E CB -0.003 29.716 29.700 0.033 0.000 0.746 20 E HN -0.298 8.092 8.360 0.051 0.000 0.452 21 E N -1.103 119.114 120.200 0.027 0.000 2.150 21 E HA -0.259 4.102 4.350 0.019 0.000 0.193 21 E C 2.226 178.837 176.600 0.018 0.000 0.985 21 E CA 2.530 58.943 56.400 0.022 0.000 0.814 21 E CB -0.102 29.612 29.700 0.023 0.000 0.752 21 E HN -0.794 7.586 8.360 0.033 0.000 0.466 22 A N -1.216 121.615 122.820 0.019 0.000 1.969 22 A HA -0.148 4.179 4.320 0.011 0.000 0.218 22 A C 1.673 179.264 177.584 0.011 0.000 1.169 22 A CA 2.661 54.706 52.037 0.014 0.000 0.635 22 A CB -0.822 18.186 19.000 0.013 0.000 0.810 22 A HN -0.210 7.840 8.150 0.024 0.114 0.445 23 A N -2.729 120.100 122.820 0.014 0.000 1.972 23 A HA -0.372 3.954 4.320 0.010 0.000 0.219 23 A C 1.719 179.309 177.584 0.010 0.000 1.169 23 A CA 3.039 55.084 52.037 0.012 0.000 0.635 23 A CB -0.670 18.339 19.000 0.015 0.000 0.810 23 A HN -0.306 7.735 8.150 0.018 0.119 0.446 24 K N -2.198 118.208 120.400 0.011 0.000 2.155 24 K HA -0.218 4.107 4.320 0.008 0.000 0.203 24 K C 2.138 178.742 176.600 0.007 0.000 1.052 24 K CA 2.745 59.037 56.287 0.009 0.000 0.948 24 K CB -0.432 32.074 32.500 0.010 0.000 0.728 24 K HN -0.735 7.401 8.250 0.012 0.122 0.448 25 L N -1.265 119.963 121.223 0.007 0.000 2.179 25 L HA -0.162 4.181 4.340 0.005 0.000 0.208 25 L C 1.526 178.399 176.870 0.004 0.000 1.096 25 L CA 2.368 57.211 54.840 0.005 0.000 0.779 25 L CB -0.787 41.275 42.059 0.005 0.000 0.922 25 L HN -0.824 7.288 8.230 0.008 0.122 0.443 26 L N -3.444 117.781 121.223 0.004 0.000 2.179 26 L HA -0.185 4.156 4.340 0.002 0.000 0.208 26 L C 1.680 178.552 176.870 0.003 0.000 1.096 26 L CA 2.369 57.210 54.840 0.003 0.000 0.779 26 L CB 0.447 42.507 42.059 0.003 0.000 0.922 26 L HN -0.370 7.864 8.230 0.005 0.000 0.443 27 E N -2.970 117.232 120.200 0.004 0.000 2.250 27 E HA -0.021 4.332 4.350 0.004 0.000 0.192 27 E C 0.694 177.297 176.600 0.004 0.000 0.986 27 E CA 0.470 56.873 56.400 0.004 0.000 0.849 27 E CB 0.963 30.666 29.700 0.005 0.000 0.797 27 E HN -0.513 7.850 8.360 0.005 0.000 0.482 28 G N 0.059 108.861 108.800 0.004 0.000 2.350 28 G HA2 -0.336 3.626 3.960 0.004 0.000 0.298 28 G HA3 -0.336 3.626 3.960 0.003 0.000 0.298 28 G C 0.112 175.014 174.900 0.004 0.000 1.037 28 G CA 0.800 45.902 45.100 0.003 0.000 1.074 28 G HN -0.095 8.197 8.290 0.004 0.000 0.511 29 G N -1.527 107.275 108.800 0.004 0.000 2.784 29 G HA2 -0.210 3.753 3.960 0.004 0.000 0.204 29 G HA3 -0.210 3.752 3.960 0.004 0.000 0.204 29 G C -0.826 174.077 174.900 0.004 0.000 1.300 29 G CA -0.277 44.825 45.100 0.004 0.000 0.863 29 G HN -0.407 7.886 8.290 0.005 0.000 0.541 30 G N 0.854 109.656 108.800 0.004 0.000 2.623 30 G HA2 0.257 4.220 3.960 0.005 0.000 0.290 30 G HA3 0.257 4.219 3.960 0.004 0.000 0.290 30 G C -1.494 173.408 174.900 0.004 0.000 1.437 30 G CA 0.177 45.279 45.100 0.004 0.000 0.798 30 G HN -0.706 7.529 8.290 0.004 0.057 0.488 31 G N -1.601 107.201 108.800 0.004 0.000 2.586 31 G HA2 -0.033 4.153 3.960 0.004 0.000 0.199 31 G HA3 -0.033 3.947 3.960 0.004 -0.018 0.199 31 G C -0.154 174.748 174.900 0.003 0.000 1.614 31 G CA 0.001 45.103 45.100 0.004 0.000 0.921 31 G HN 0.070 8.363 8.290 0.004 0.000 0.428 32 G N -0.717 108.085 108.800 0.003 0.000 3.190 32 G HA2 -0.242 3.720 3.960 0.003 0.000 0.686 32 G HA3 -0.242 3.720 3.960 0.003 0.000 0.686 32 G C 0.111 175.012 174.900 0.003 0.000 1.033 32 G CA -1.021 44.080 45.100 0.003 0.000 0.797 32 G HN 0.015 8.307 8.290 0.004 0.000 0.567 33 G N 1.526 110.327 108.800 0.002 0.000 2.350 33 G HA2 -0.374 3.587 3.960 0.002 0.000 0.298 33 G HA3 -0.374 3.587 3.960 0.002 0.000 0.298 33 G C 0.596 175.497 174.900 0.002 0.000 1.037 33 G CA -0.597 44.504 45.100 0.002 0.000 1.074 33 G HN 0.215 8.507 8.290 0.002 0.000 0.511 34 G N 0.015 108.817 108.800 0.003 0.000 2.557 34 G HA2 -0.337 3.625 3.960 0.003 0.000 0.292 34 G HA3 -0.337 3.625 3.960 0.003 0.000 0.292 34 G C -1.329 173.573 174.900 0.003 0.000 1.162 34 G CA -0.264 44.837 45.100 0.003 0.000 0.964 34 G HN -0.010 8.281 8.290 0.003 0.000 0.541 35 G N 0.940 109.742 108.800 0.003 0.000 3.238 35 G HA2 -0.194 3.768 3.960 0.002 0.000 0.684 35 G HA3 -0.194 3.768 3.960 0.003 0.000 0.684 35 G C -0.196 174.706 174.900 0.003 0.000 1.156 35 G CA -0.655 44.447 45.100 0.003 0.000 1.048 35 G HN -0.151 8.140 8.290 0.003 0.000 0.462 36 E N 3.457 123.658 120.200 0.003 0.000 2.230 36 E HA -0.126 4.226 4.350 0.004 0.000 0.192 36 E C 1.139 177.741 176.600 0.003 0.000 0.987 36 E CA 0.808 57.209 56.400 0.003 0.000 0.841 36 E CB 0.075 29.776 29.700 0.002 0.000 0.783 36 E HN 0.174 8.535 8.360 0.002 0.000 0.481 37 L N -1.128 120.096 121.223 0.002 0.000 2.081 37 L HA -0.295 4.046 4.340 0.000 0.000 0.212 37 L C 2.087 178.959 176.870 0.003 0.000 1.080 37 L CA 3.222 58.063 54.840 0.001 0.000 0.754 37 L CB -0.997 41.062 42.059 0.001 0.000 0.893 37 L HN 0.145 8.376 8.230 0.002 0.000 0.433 38 M N -5.195 114.408 119.600 0.004 0.000 2.288 38 M HA -0.177 4.307 4.480 0.007 0.000 0.266 38 M C 1.592 177.897 176.300 0.008 0.000 1.072 38 M CA 3.240 58.543 55.300 0.006 0.000 1.132 38 M CB -0.581 32.023 32.600 0.007 0.000 1.386 38 M HN -0.661 7.614 8.290 0.004 0.018 0.432 39 K N 0.040 120.445 120.400 0.007 0.000 2.228 39 K HA -0.151 4.176 4.320 0.010 0.000 0.202 39 K C 2.275 178.880 176.600 0.008 0.000 1.051 39 K CA 2.015 58.307 56.287 0.008 0.000 0.960 39 K CB -0.505 32.000 32.500 0.007 0.000 0.743 39 K HN -0.605 7.511 8.250 0.006 0.138 0.458 40 L N -0.586 120.640 121.223 0.005 0.000 2.109 40 L HA -0.168 4.174 4.340 0.004 0.000 0.207 40 L C 0.994 177.866 176.870 0.003 0.000 1.086 40 L CA 2.995 57.836 54.840 0.003 0.000 0.760 40 L CB 0.116 42.175 42.059 -0.000 0.000 0.910 40 L HN 0.171 8.382 8.230 0.004 0.022 0.437 41 C N -2.375 116.927 119.300 0.005 0.000 2.435 41 C HA -0.437 4.023 4.460 0.001 0.000 0.279 41 C C 1.442 176.439 174.990 0.013 0.000 1.321 41 C CA 3.835 62.856 59.018 0.006 0.000 1.752 41 C CB -0.114 27.630 27.740 0.007 0.000 1.959 41 C HN -0.570 7.663 8.230 0.005 0.000 0.500 42 E N 0.057 120.266 120.200 0.016 0.000 2.107 42 E HA -0.322 4.045 4.350 0.028 0.000 0.191 42 E C 1.647 178.263 176.600 0.026 0.000 0.982 42 E CA 2.993 59.407 56.400 0.023 0.000 0.809 42 E CB -0.176 29.537 29.700 0.022 0.000 0.756 42 E HN -0.543 7.710 8.360 0.013 0.115 0.459 43 E N -0.075 120.137 120.200 0.020 0.000 2.070 43 E HA -0.385 3.980 4.350 0.025 0.000 0.197 43 E C 2.003 178.617 176.600 0.022 0.000 1.004 43 E CA 3.266 59.678 56.400 0.020 0.000 0.805 43 E CB -0.416 29.291 29.700 0.012 0.000 0.744 43 E HN -0.638 7.644 8.360 0.015 0.086 0.451 44 A N -1.973 120.855 122.820 0.013 0.000 1.883 44 A HA -0.269 4.048 4.320 -0.005 0.000 0.217 44 A C 2.001 179.602 177.584 0.028 0.000 1.186 44 A CA 3.068 55.108 52.037 0.004 0.000 0.624 44 A CB -0.822 18.170 19.000 -0.014 0.000 0.822 44 A HN -0.700 7.455 8.150 0.009 0.000 0.444 45 A N -3.223 119.624 122.820 0.046 0.000 2.014 45 A HA -0.359 4.022 4.320 0.102 0.000 0.218 45 A C 1.432 179.073 177.584 0.095 0.000 1.163 45 A CA 2.277 54.362 52.037 0.081 0.000 0.652 45 A CB -0.757 18.289 19.000 0.076 0.000 0.808 45 A HN -0.494 7.678 8.150 0.036 0.000 0.449 46 K N -1.596 118.847 120.400 0.072 0.000 2.097 46 K HA -0.342 4.028 4.320 0.083 0.000 0.205 46 K C 2.077 178.734 176.600 0.095 0.000 1.050 46 K CA 3.167 59.499 56.287 0.076 0.000 0.938 46 K CB -0.134 32.398 32.500 0.054 0.000 0.718 46 K HN 0.079 8.222 8.250 0.055 0.140 0.442 47 K N -1.242 119.208 120.400 0.084 0.000 2.057 47 K HA -0.309 4.064 4.320 0.089 0.000 0.207 47 K C 2.022 178.714 176.600 0.154 0.000 1.049 47 K CA 2.932 59.276 56.287 0.094 0.000 0.931 47 K CB -0.350 32.184 32.500 0.056 0.000 0.714 47 K HN -0.450 7.839 8.250 0.065 0.000 0.440 48 A N -1.720 121.209 122.820 0.181 0.000 1.908 48 A HA -0.277 4.234 4.320 0.318 0.000 0.218 48 A C 2.088 179.899 177.584 0.378 0.000 1.181 48 A CA 3.210 55.425 52.037 0.297 0.000 0.627 48 A CB -0.977 18.206 19.000 0.305 0.000 0.818 48 A HN -0.561 7.674 8.150 0.143 0.000 0.445 49 E N -2.308 118.060 120.200 0.281 0.000 2.150 49 E HA -0.328 4.247 4.350 0.376 0.000 0.193 49 E C 1.766 178.513 176.600 0.245 0.000 0.985 49 E CA 2.749 59.312 56.400 0.273 0.000 0.814 49 E CB -0.148 29.650 29.700 0.163 0.000 0.752 49 E HN -0.632 7.858 8.360 0.217 0.000 0.466 50 E N -0.611 119.704 120.200 0.192 0.000 2.208 50 E HA -0.183 4.245 4.350 0.131 0.000 0.193 50 E C 2.575 179.280 176.600 0.175 0.000 0.988 50 E CA 2.296 58.787 56.400 0.152 0.000 0.828 50 E CB 0.097 29.863 29.700 0.109 0.000 0.763 50 E HN -0.569 7.785 8.360 0.179 0.114 0.478 51 L N -0.416 120.944 121.223 0.228 0.000 2.156 51 L HA -0.228 4.210 4.340 0.163 0.000 0.208 51 L C 1.681 178.649 176.870 0.164 0.000 1.095 51 L CA 2.237 57.210 54.840 0.222 0.000 0.770 51 L CB -0.952 41.321 42.059 0.357 0.000 0.914 51 L HN -0.079 8.174 8.230 0.261 0.134 0.439 52 F N -0.878 119.118 119.950 0.077 0.000 2.192 52 F HA -0.488 3.936 4.527 -0.171 0.000 0.301 52 F C 1.769 177.545 175.800 -0.040 0.000 1.079 52 F CA 4.024 61.995 58.000 -0.047 0.000 1.303 52 F CB -0.277 38.707 39.000 -0.027 0.000 1.024 52 F HN -0.497 7.914 8.300 0.383 0.118 0.494 53 K N -1.173 119.360 120.400 0.222 0.000 2.057 53 K HA -0.269 4.127 4.320 0.127 0.000 0.206 53 K C 2.407 179.056 176.600 0.083 0.000 1.050 53 K CA 3.227 59.591 56.287 0.128 0.000 0.935 53 K CB -0.254 32.301 32.500 0.092 0.000 0.715 53 K HN -0.735 7.627 8.250 0.225 0.023 0.439 54 L N -1.728 119.538 121.223 0.071 0.000 2.109 54 L HA -0.170 4.193 4.340 0.038 0.000 0.207 54 L C 1.954 178.830 176.870 0.010 0.000 1.086 54 L CA 2.112 56.977 54.840 0.042 0.000 0.760 54 L CB -1.074 41.016 42.059 0.050 0.000 0.910 54 L HN -0.696 7.502 8.230 0.091 0.087 0.437 55 A N -1.412 121.390 122.820 -0.031 0.000 2.015 55 A HA -0.294 3.974 4.320 -0.086 0.000 0.219 55 A C 1.936 179.474 177.584 -0.076 0.000 1.163 55 A CA 3.182 55.148 52.037 -0.117 0.000 0.646 55 A CB -0.833 17.957 19.000 -0.350 0.000 0.806 55 A HN 0.508 8.647 8.150 -0.019 0.000 0.448 56 E N -1.043 119.159 120.200 0.002 0.000 2.072 56 E HA -0.310 4.059 4.350 0.032 0.000 0.191 56 E C 2.229 178.837 176.600 0.014 0.000 0.985 56 E CA 3.247 59.670 56.400 0.039 0.000 0.801 56 E CB -0.197 29.558 29.700 0.093 0.000 0.750 56 E HN -0.356 7.905 8.360 0.037 0.122 0.452 57 E N -1.614 118.595 120.200 0.014 0.000 2.216 57 E HA -0.183 4.286 4.350 0.009 -0.114 0.192 57 E C 2.055 178.656 176.600 0.001 0.000 0.988 57 E CA 2.365 58.771 56.400 0.009 0.000 0.834 57 E CB 0.054 29.763 29.700 0.014 0.000 0.772 57 E HN -0.840 7.533 8.360 0.021 0.000 0.479 58 R N -1.122 119.374 120.500 -0.007 0.000 2.054 58 R HA -0.189 4.148 4.340 -0.004 0.000 0.223 58 R C 2.373 178.662 176.300 -0.018 0.000 1.176 58 R CA 1.955 58.048 56.100 -0.012 0.000 0.934 58 R CB -0.099 30.192 30.300 -0.016 0.000 0.828 58 R HN -0.540 7.600 8.270 -0.010 0.124 0.441 59 L N -3.623 117.579 121.223 -0.035 0.000 2.081 59 L HA -0.224 4.097 4.340 -0.031 0.000 0.212 59 L C 1.280 178.136 176.870 -0.023 0.000 1.080 59 L CA 2.166 56.983 54.840 -0.038 0.000 0.754 59 L CB 0.062 42.080 42.059 -0.067 0.000 0.893 59 L HN -0.422 7.777 8.230 -0.051 0.000 0.433 60 K N -2.693 117.698 120.400 -0.016 0.000 2.414 60 K HA 0.139 4.455 4.320 -0.008 0.000 0.251 60 K C -1.226 175.372 176.600 -0.003 0.000 1.037 60 K CA -1.238 55.044 56.287 -0.007 0.000 0.980 60 K CB 0.081 32.581 32.500 -0.001 0.000 1.280 60 K HN -0.683 7.541 8.250 -0.018 0.015 0.451 61 K N 4.646 125.044 120.400 -0.003 0.000 1.980 61 K HA -0.194 4.270 4.320 0.000 -0.144 0.208 61 K C -0.045 176.555 176.600 0.001 0.000 1.043 61 K CA 1.750 58.037 56.287 -0.001 0.000 0.938 61 K CB 0.384 32.883 32.500 -0.001 0.000 0.724 61 K HN 0.262 8.510 8.250 -0.004 0.000 0.438 62 L N 0.000 121.223 121.223 -0.000 0.000 0.000 62 L HA 0.000 4.340 4.340 -0.001 0.000 0.000 62 L CA 0.000 54.840 54.840 -0.000 0.000 0.000 62 L CB 0.000 42.059 42.059 0.000 0.000 0.000 62 L HN 0.000 8.229 8.230 -0.001 0.000 0.000