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_A 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 4.477 4.480 -0.005 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 2 K N 1.509 121.905 120.400 -0.007 0.000 2.444 2 K HA 0.339 4.655 4.320 -0.005 0.000 0.252 2 K C -0.585 176.010 176.600 -0.007 0.000 0.993 2 K CA -0.776 55.507 56.287 -0.007 0.000 0.847 2 K CB 2.267 34.761 32.500 -0.009 0.000 1.340 2 K HN -0.252 7.993 8.250 -0.008 0.000 0.446 3 K N -1.537 118.860 120.400 -0.006 0.000 2.365 3 K HA 0.204 4.742 4.320 -0.006 -0.222 0.195 3 K C 1.256 177.852 176.600 -0.006 0.000 1.079 3 K CA 0.632 56.916 56.287 -0.005 0.000 0.979 3 K CB 0.429 32.928 32.500 -0.003 0.000 0.929 3 K HN 0.192 8.439 8.250 -0.005 0.000 0.523 4 L N -2.584 118.635 121.223 -0.006 0.000 2.217 4 L HA 0.067 4.406 4.340 -0.003 0.000 0.211 4 L C 1.491 178.350 176.870 -0.019 0.000 1.107 4 L CA 2.384 57.219 54.840 -0.007 0.000 0.783 4 L CB -0.682 41.375 42.059 -0.003 0.000 0.919 4 L HN -0.361 7.865 8.230 -0.006 0.000 0.442 5 R N 0.004 120.490 120.500 -0.023 0.000 2.080 5 R HA -0.378 3.930 4.340 -0.052 0.000 0.236 5 R C 1.743 178.021 176.300 -0.037 0.000 1.137 5 R CA 3.356 59.434 56.100 -0.036 0.000 0.943 5 R CB -0.837 29.446 30.300 -0.028 0.000 0.846 5 R HN 0.378 8.610 8.270 -0.017 0.028 0.431 6 E N -2.352 117.836 120.200 -0.019 0.000 2.208 6 E HA -0.223 4.124 4.350 -0.005 0.000 0.193 6 E C 2.062 178.655 176.600 -0.011 0.000 0.988 6 E CA 2.471 58.864 56.400 -0.011 0.000 0.828 6 E CB -0.851 28.844 29.700 -0.007 0.000 0.763 6 E HN 0.124 8.475 8.360 -0.016 0.000 0.478 7 E N 0.452 120.645 120.200 -0.013 0.000 2.015 7 E HA -0.257 4.090 4.350 -0.005 0.000 0.191 7 E C 2.136 178.730 176.600 -0.011 0.000 0.991 7 E CA 2.457 58.852 56.400 -0.008 0.000 0.802 7 E CB -0.115 29.584 29.700 -0.001 0.000 0.759 7 E HN -0.751 7.488 8.360 -0.013 0.112 0.447 8 A N -1.295 121.513 122.820 -0.021 0.000 1.892 8 A HA -0.303 4.035 4.320 0.029 0.000 0.218 8 A C 2.079 179.615 177.584 -0.081 0.000 1.188 8 A CA 3.113 55.135 52.037 -0.025 0.000 0.631 8 A CB -0.777 18.192 19.000 -0.052 0.000 0.822 8 A HN 0.360 8.385 8.150 -0.024 0.110 0.447 9 A N -3.702 119.041 122.820 -0.130 0.000 1.978 9 A HA -0.296 3.794 4.320 -0.383 0.000 0.220 9 A C 1.951 179.597 177.584 0.103 0.000 1.170 9 A CA 2.834 54.834 52.037 -0.061 0.000 0.636 9 A CB -0.668 18.393 19.000 0.102 0.000 0.810 9 A HN -0.390 7.698 8.150 -0.104 0.000 0.448 10 K N -1.602 118.814 120.400 0.028 0.000 2.103 10 K HA -0.216 4.117 4.320 0.022 0.000 0.204 10 K C 2.048 178.618 176.600 -0.049 0.000 1.052 10 K CA 2.620 58.911 56.287 0.006 0.000 0.945 10 K CB -0.098 32.397 32.500 -0.009 0.000 0.722 10 K HN -0.582 7.529 8.250 0.002 0.140 0.443 11 L N -0.816 120.362 121.223 -0.075 0.000 2.131 11 L HA -0.264 3.968 4.340 -0.181 0.000 0.210 11 L C 2.037 178.519 176.870 -0.647 0.000 1.092 11 L CA 2.715 57.426 54.840 -0.215 0.000 0.759 11 L CB -0.904 41.099 42.059 -0.094 0.000 0.903 11 L HN -0.478 7.645 8.230 -0.030 0.089 0.435 12 F N -2.516 116.952 119.950 -0.802 0.000 2.216 12 F HA -0.404 2.643 4.527 -2.466 0.000 0.300 12 F C 2.348 177.793 175.800 -0.592 0.000 1.085 12 F CA 3.313 60.660 58.000 -1.087 0.000 1.326 12 F CB -0.475 38.285 39.000 -0.400 0.000 1.027 12 F HN -0.486 7.711 8.300 0.025 0.118 0.497 13 E N -1.284 118.848 120.200 -0.114 0.000 2.152 13 E HA -0.347 4.025 4.350 0.037 0.000 0.192 13 E C 1.856 178.403 176.600 -0.089 0.000 0.983 13 E CA 3.154 59.530 56.400 -0.041 0.000 0.818 13 E CB -0.291 29.400 29.700 -0.015 0.000 0.758 13 E HN -0.492 7.707 8.360 -0.055 0.128 0.467 14 E N 0.025 120.104 120.200 -0.202 0.000 2.097 14 E HA -0.320 4.012 4.350 -0.030 0.000 0.196 14 E C 2.115 178.746 176.600 0.051 0.000 1.000 14 E CA 3.803 60.144 56.400 -0.097 0.000 0.804 14 E CB -0.582 29.047 29.700 -0.119 0.000 0.740 14 E HN -0.550 7.506 8.360 -0.296 0.126 0.454 15 W N -3.179 118.124 121.300 0.006 0.000 2.355 15 W HA -0.238 4.406 4.660 -0.026 0.000 0.309 15 W C 2.309 178.828 176.519 -0.000 0.000 1.206 15 W CA 0.971 58.302 57.345 -0.022 0.000 1.284 15 W CB -0.770 28.643 29.460 -0.078 0.000 1.145 15 W HN -0.809 7.055 8.180 -0.517 0.006 0.502 16 K N -0.514 120.019 120.400 0.222 0.000 2.211 16 K HA -0.410 3.998 4.320 0.146 0.000 0.203 16 K C 1.912 178.567 176.600 0.091 0.000 1.050 16 K CA 2.591 58.963 56.287 0.141 0.000 0.945 16 K CB -0.709 31.862 32.500 0.119 0.000 0.732 16 K HN -0.657 7.707 8.250 0.191 0.000 0.451 17 K N -0.199 120.247 120.400 0.077 0.000 2.009 17 K HA -0.261 4.082 4.320 0.039 0.000 0.210 17 K C 2.514 179.147 176.600 0.055 0.000 1.049 17 K CA 3.736 60.054 56.287 0.052 0.000 0.929 17 K CB -0.243 32.279 32.500 0.038 0.000 0.714 17 K HN -0.126 8.035 8.250 0.079 0.136 0.440 18 L N -2.659 118.608 121.223 0.073 0.000 2.156 18 L HA -0.230 4.138 4.340 0.047 0.000 0.208 18 L C 2.005 178.907 176.870 0.054 0.000 1.095 18 L CA 2.489 57.366 54.840 0.061 0.000 0.770 18 L CB -0.195 41.906 42.059 0.070 0.000 0.914 18 L HN -0.678 7.611 8.230 0.097 0.000 0.439 19 A N -0.563 122.298 122.820 0.067 0.000 1.898 19 A HA -0.345 4.001 4.320 0.042 0.000 0.216 19 A C 1.647 179.257 177.584 0.042 0.000 1.181 19 A CA 3.107 55.177 52.037 0.054 0.000 0.620 19 A CB -0.806 18.237 19.000 0.070 0.000 0.819 19 A HN -0.298 7.805 8.150 0.090 0.102 0.442 20 E N -1.388 118.838 120.200 0.043 0.000 2.072 20 E HA -0.364 4.004 4.350 0.031 0.000 0.191 20 E C 2.144 178.759 176.600 0.025 0.000 0.985 20 E CA 3.174 59.593 56.400 0.032 0.000 0.801 20 E CB -0.181 29.537 29.700 0.030 0.000 0.750 20 E HN 0.092 8.382 8.360 0.052 0.102 0.452 21 E N -1.032 119.183 120.200 0.026 0.000 2.150 21 E HA -0.222 4.138 4.350 0.017 0.000 0.193 21 E C 2.116 178.727 176.600 0.018 0.000 0.985 21 E CA 2.633 59.046 56.400 0.021 0.000 0.814 21 E CB -0.083 29.630 29.700 0.021 0.000 0.752 21 E HN -0.735 7.644 8.360 0.031 0.000 0.466 22 A N -1.289 121.544 122.820 0.021 0.000 1.968 22 A HA -0.112 4.217 4.320 0.014 0.000 0.217 22 A C 1.667 179.259 177.584 0.014 0.000 1.169 22 A CA 2.530 54.577 52.037 0.016 0.000 0.638 22 A CB -0.772 18.238 19.000 0.017 0.000 0.812 22 A HN -0.290 7.762 8.150 0.026 0.113 0.446 23 A N -2.657 120.173 122.820 0.016 0.000 1.978 23 A HA -0.355 3.973 4.320 0.013 0.000 0.220 23 A C 1.704 179.295 177.584 0.011 0.000 1.170 23 A CA 3.013 55.059 52.037 0.014 0.000 0.636 23 A CB -0.668 18.342 19.000 0.016 0.000 0.810 23 A HN -0.242 7.803 8.150 0.020 0.116 0.448 24 K N -2.939 117.468 120.400 0.011 0.000 2.155 24 K HA -0.198 4.352 4.320 0.008 -0.226 0.203 24 K C 2.281 178.886 176.600 0.008 0.000 1.052 24 K CA 2.531 58.824 56.287 0.009 0.000 0.948 24 K CB -0.212 32.293 32.500 0.009 0.000 0.728 24 K HN -0.656 7.575 8.250 0.013 0.027 0.448 25 L N -0.903 120.325 121.223 0.008 0.000 2.179 25 L HA -0.260 4.083 4.340 0.006 0.000 0.208 25 L C 2.062 178.935 176.870 0.005 0.000 1.096 25 L CA 2.638 57.482 54.840 0.006 0.000 0.779 25 L CB 0.055 42.118 42.059 0.007 0.000 0.922 25 L HN -0.408 7.695 8.230 0.009 0.133 0.443 26 L N -3.237 117.990 121.223 0.006 0.000 2.217 26 L HA -0.303 4.039 4.340 0.004 0.000 0.211 26 L C 0.900 177.773 176.870 0.005 0.000 1.107 26 L CA 2.776 57.619 54.840 0.005 0.000 0.783 26 L CB 0.163 42.225 42.059 0.005 0.000 0.919 26 L HN -0.297 7.828 8.230 0.007 0.109 0.442 27 E N -4.731 115.472 120.200 0.005 0.000 2.276 27 E HA -0.050 4.302 4.350 0.004 0.000 0.193 27 E C 1.643 178.246 176.600 0.004 0.000 0.983 27 E CA 0.655 57.058 56.400 0.005 0.000 0.861 27 E CB 1.540 31.244 29.700 0.006 0.000 0.817 27 E HN -0.730 7.518 8.360 0.006 0.115 0.485 28 G N 0.576 109.378 108.800 0.004 0.000 2.850 28 G HA2 -0.251 3.711 3.960 0.004 0.000 0.207 28 G HA3 -0.251 3.711 3.960 0.003 0.000 0.207 28 G C -0.265 174.638 174.900 0.004 0.000 1.302 28 G CA 0.169 45.272 45.100 0.004 0.000 0.832 28 G HN 0.305 8.416 8.290 0.005 0.182 0.543 29 G N 1.689 110.491 108.800 0.004 0.000 3.859 29 G HA2 -0.046 3.917 3.960 0.005 0.000 0.198 29 G HA3 -0.046 3.916 3.960 0.004 0.000 0.198 29 G C 0.261 175.164 174.900 0.004 0.000 0.972 29 G CA 0.123 45.226 45.100 0.004 0.000 0.882 29 G HN -0.534 7.701 8.290 0.004 0.057 0.364 30 G N 3.214 112.016 108.800 0.003 0.000 4.084 30 G HA2 0.353 4.315 3.960 0.003 0.000 0.293 30 G HA3 0.353 4.315 3.960 0.003 0.000 0.293 30 G C -0.084 174.817 174.900 0.003 0.000 1.303 30 G CA -1.029 44.073 45.100 0.003 0.000 1.289 30 G HN 0.118 8.410 8.290 0.003 0.000 0.609 31 G N -0.380 108.422 108.800 0.004 0.000 2.588 31 G HA2 0.040 4.002 3.960 0.004 0.000 0.278 31 G HA3 0.040 4.121 3.960 0.004 -0.118 0.278 31 G C -0.701 174.201 174.900 0.004 0.000 1.307 31 G CA -0.238 44.865 45.100 0.004 0.000 1.016 31 G HN -0.734 7.602 8.290 0.004 -0.043 0.503 32 G N -1.085 107.718 108.800 0.004 0.000 3.532 32 G HA2 -0.181 3.782 3.960 0.004 0.000 0.196 32 G HA3 -0.181 3.781 3.960 0.003 0.000 0.196 32 G C 1.078 175.980 174.900 0.003 0.000 2.074 32 G CA -0.180 44.922 45.100 0.004 0.000 1.323 32 G HN -0.012 8.280 8.290 0.004 0.000 0.439 33 G N 2.555 111.357 108.800 0.003 0.000 2.866 33 G HA2 -0.167 3.795 3.960 0.003 0.000 0.207 33 G HA3 -0.167 3.795 3.960 0.003 0.000 0.207 33 G C 0.652 175.554 174.900 0.003 0.000 1.402 33 G CA 0.844 45.945 45.100 0.003 0.000 0.830 33 G HN 0.222 8.514 8.290 0.003 0.000 0.644 34 G N 1.912 110.714 108.800 0.003 0.000 4.232 34 G HA2 0.120 4.082 3.960 0.003 0.000 0.304 34 G HA3 0.120 4.082 3.960 0.003 0.000 0.304 34 G C -0.441 174.461 174.900 0.003 0.000 1.295 34 G CA -0.751 44.351 45.100 0.003 0.000 1.398 34 G HN 0.022 8.314 8.290 0.003 0.000 0.571 35 G N 2.305 111.107 108.800 0.004 0.000 3.963 35 G HA2 0.309 4.271 3.960 0.004 0.000 0.315 35 G HA3 0.309 4.272 3.960 0.004 0.000 0.315 35 G C -0.864 174.039 174.900 0.005 0.000 1.254 35 G CA -0.606 44.497 45.100 0.004 0.000 1.395 35 G HN -0.281 7.965 8.290 0.004 0.046 0.538 36 E N 4.247 124.450 120.200 0.004 0.000 2.152 36 E HA -0.239 4.114 4.350 0.005 0.000 0.192 36 E C 1.346 177.949 176.600 0.005 0.000 0.983 36 E CA 1.839 58.241 56.400 0.005 0.000 0.818 36 E CB 0.091 29.793 29.700 0.004 0.000 0.758 36 E HN -0.103 8.259 8.360 0.004 0.000 0.467 37 L N -2.453 118.772 121.223 0.004 0.000 2.129 37 L HA -0.309 4.033 4.340 0.004 0.000 0.212 37 L C 2.122 178.996 176.870 0.006 0.000 1.087 37 L CA 2.476 57.319 54.840 0.004 0.000 0.757 37 L CB -0.293 41.768 42.059 0.003 0.000 0.896 37 L HN -0.018 8.196 8.230 0.004 0.019 0.434 38 M N -3.187 116.417 119.600 0.007 0.000 2.349 38 M HA -0.267 4.218 4.480 0.009 0.000 0.266 38 M C 1.184 177.491 176.300 0.010 0.000 1.076 38 M CA 3.093 58.398 55.300 0.009 0.000 1.126 38 M CB -0.176 32.429 32.600 0.008 0.000 1.392 38 M HN -0.652 7.618 8.290 0.006 0.024 0.440 39 K N 0.588 120.993 120.400 0.009 0.000 2.155 39 K HA -0.187 4.140 4.320 0.012 0.000 0.203 39 K C 2.580 179.186 176.600 0.011 0.000 1.052 39 K CA 2.870 59.163 56.287 0.011 0.000 0.948 39 K CB -0.238 32.268 32.500 0.009 0.000 0.728 39 K HN -0.359 7.753 8.250 0.008 0.143 0.448 40 L N -0.446 120.783 121.223 0.009 0.000 2.046 40 L HA -0.325 4.019 4.340 0.008 0.000 0.208 40 L C 2.160 179.036 176.870 0.009 0.000 1.077 40 L CA 3.380 58.225 54.840 0.007 0.000 0.747 40 L CB 0.051 42.112 42.059 0.004 0.000 0.896 40 L HN -0.085 8.149 8.230 0.008 0.000 0.432 41 C N -2.337 116.969 119.300 0.011 0.000 2.453 41 C HA -0.450 4.016 4.460 0.010 0.000 0.277 41 C C 1.770 176.772 174.990 0.021 0.000 1.262 41 C CA 4.905 63.931 59.018 0.014 0.000 1.718 41 C CB -0.515 27.234 27.740 0.014 0.000 2.031 41 C HN -0.693 7.543 8.230 0.010 0.000 0.480 42 E N 0.102 120.315 120.200 0.022 0.000 2.160 42 E HA -0.422 3.948 4.350 0.033 0.000 0.195 42 E C 1.569 178.188 176.600 0.032 0.000 0.991 42 E CA 3.172 59.589 56.400 0.028 0.000 0.810 42 E CB -0.226 29.488 29.700 0.023 0.000 0.742 42 E HN -0.548 7.823 8.360 0.018 0.000 0.466 43 E N -0.841 119.374 120.200 0.025 0.000 2.118 43 E HA -0.334 4.033 4.350 0.029 0.000 0.195 43 E C 1.810 178.429 176.600 0.032 0.000 0.992 43 E CA 3.034 59.450 56.400 0.026 0.000 0.804 43 E CB -0.310 29.400 29.700 0.018 0.000 0.741 43 E HN -0.359 7.894 8.360 0.020 0.119 0.458 44 A N -1.546 121.291 122.820 0.028 0.000 1.877 44 A HA -0.210 4.121 4.320 0.020 0.000 0.216 44 A C 1.995 179.613 177.584 0.056 0.000 1.186 44 A CA 2.862 54.916 52.037 0.028 0.000 0.620 44 A CB -0.875 18.133 19.000 0.013 0.000 0.822 44 A HN -0.528 7.526 8.150 0.023 0.110 0.443 45 A N -2.750 120.111 122.820 0.068 0.000 2.015 45 A HA -0.368 4.030 4.320 0.130 0.000 0.219 45 A C 1.427 179.074 177.584 0.106 0.000 1.163 45 A CA 2.415 54.512 52.037 0.100 0.000 0.646 45 A CB -0.713 18.339 19.000 0.086 0.000 0.806 45 A HN -0.567 7.616 8.150 0.054 0.000 0.448 46 K N -1.648 118.800 120.400 0.079 0.000 2.148 46 K HA -0.262 4.105 4.320 0.078 0.000 0.204 46 K C 2.169 178.828 176.600 0.097 0.000 1.050 46 K CA 2.705 59.039 56.287 0.077 0.000 0.942 46 K CB -0.056 32.476 32.500 0.054 0.000 0.724 46 K HN -0.070 8.095 8.250 0.063 0.123 0.446 47 K N -1.558 118.898 120.400 0.094 0.000 2.097 47 K HA -0.271 4.102 4.320 0.089 0.000 0.206 47 K C 1.815 178.511 176.600 0.160 0.000 1.049 47 K CA 3.016 59.363 56.287 0.101 0.000 0.933 47 K CB -0.521 32.021 32.500 0.070 0.000 0.717 47 K HN -0.633 7.547 8.250 0.079 0.118 0.442 48 A N -2.791 120.153 122.820 0.207 0.000 2.019 48 A HA -0.157 4.377 4.320 0.356 0.000 0.219 48 A C 2.275 180.105 177.584 0.409 0.000 1.164 48 A CA 2.802 55.044 52.037 0.341 0.000 0.644 48 A CB -0.826 18.405 19.000 0.386 0.000 0.805 48 A HN -0.365 7.787 8.150 0.176 0.104 0.449 49 E N -2.452 117.913 120.200 0.275 0.000 2.152 49 E HA -0.269 4.251 4.350 0.284 0.000 0.192 49 E C 2.071 178.799 176.600 0.213 0.000 0.983 49 E CA 2.705 59.243 56.400 0.230 0.000 0.818 49 E CB -0.058 29.711 29.700 0.116 0.000 0.758 49 E HN -0.480 7.862 8.360 0.208 0.142 0.467 50 E N -0.077 120.226 120.200 0.172 0.000 2.152 50 E HA -0.205 4.213 4.350 0.113 0.000 0.192 50 E C 2.296 178.985 176.600 0.148 0.000 0.983 50 E CA 2.417 58.897 56.400 0.133 0.000 0.818 50 E CB -0.177 29.581 29.700 0.097 0.000 0.758 50 E HN -0.795 7.562 8.360 0.165 0.102 0.467 51 L N -0.835 120.501 121.223 0.188 0.000 2.156 51 L HA -0.207 4.203 4.340 0.117 0.000 0.208 51 L C 1.807 178.754 176.870 0.129 0.000 1.095 51 L CA 2.400 57.337 54.840 0.163 0.000 0.770 51 L CB -0.655 41.535 42.059 0.219 0.000 0.914 51 L HN -0.329 8.014 8.230 0.220 0.019 0.439 52 F N -0.684 119.319 119.950 0.089 0.000 2.202 52 F HA -0.519 3.964 4.527 -0.073 0.000 0.301 52 F C 1.868 177.659 175.800 -0.015 0.000 1.082 52 F CA 4.856 62.855 58.000 -0.001 0.000 1.313 52 F CB -0.381 38.620 39.000 0.002 0.000 1.024 52 F HN -0.562 7.978 8.300 0.399 0.000 0.495 53 K N -1.940 118.581 120.400 0.203 0.000 2.026 53 K HA -0.352 4.038 4.320 0.117 0.000 0.208 53 K C 2.102 178.743 176.600 0.069 0.000 1.048 53 K CA 3.411 59.768 56.287 0.116 0.000 0.929 53 K CB -0.510 32.043 32.500 0.088 0.000 0.713 53 K HN -0.464 7.894 8.250 0.215 0.022 0.439 54 L N -1.379 119.876 121.223 0.053 0.000 2.068 54 L HA -0.229 4.125 4.340 0.024 0.000 0.204 54 L C 1.585 178.450 176.870 -0.008 0.000 1.076 54 L CA 2.905 57.760 54.840 0.023 0.000 0.753 54 L CB -0.034 42.041 42.059 0.026 0.000 0.910 54 L HN -0.649 7.540 8.230 0.069 0.082 0.439 55 A N -1.774 121.016 122.820 -0.050 0.000 2.024 55 A HA -0.391 3.870 4.320 -0.099 0.000 0.220 55 A C 1.859 179.383 177.584 -0.101 0.000 1.164 55 A CA 3.021 54.979 52.037 -0.132 0.000 0.643 55 A CB -1.089 17.709 19.000 -0.336 0.000 0.806 55 A HN 0.307 8.433 8.150 -0.040 0.000 0.451 56 E N -1.282 118.903 120.200 -0.026 0.000 2.038 56 E HA -0.368 3.993 4.350 0.018 0.000 0.195 56 E C 2.234 178.831 176.600 -0.005 0.000 1.000 56 E CA 3.644 60.053 56.400 0.015 0.000 0.803 56 E CB -0.283 29.453 29.700 0.060 0.000 0.750 56 E HN -0.131 8.093 8.360 0.004 0.138 0.448 57 E N -2.108 118.091 120.200 -0.003 0.000 2.208 57 E HA -0.246 4.214 4.350 -0.002 -0.111 0.193 57 E C 2.159 178.750 176.600 -0.014 0.000 0.988 57 E CA 2.212 58.610 56.400 -0.004 0.000 0.828 57 E CB -0.127 29.574 29.700 0.002 0.000 0.763 57 E HN -0.654 7.708 8.360 0.003 0.000 0.478 58 R N -2.599 117.887 120.500 -0.025 0.000 2.115 58 R HA -0.229 4.100 4.340 -0.019 0.000 0.230 58 R C 2.113 178.392 176.300 -0.036 0.000 1.111 58 R CA 2.185 58.267 56.100 -0.029 0.000 0.976 58 R CB -0.131 30.146 30.300 -0.039 0.000 0.870 58 R HN -0.659 7.470 8.270 -0.028 0.125 0.445 59 L N -3.136 118.059 121.223 -0.047 0.000 2.408 59 L HA 0.099 4.414 4.340 -0.042 0.000 0.215 59 L C -0.277 176.576 176.870 -0.028 0.000 1.081 59 L CA 0.497 55.310 54.840 -0.046 0.000 0.840 59 L CB 1.019 43.034 42.059 -0.073 0.000 1.002 59 L HN -0.301 7.880 8.230 -0.052 0.018 0.468 60 K N 0.304 120.692 120.400 -0.020 0.000 2.257 60 K HA 0.048 4.361 4.320 -0.011 0.000 0.270 60 K C -1.200 175.395 176.600 -0.008 0.000 1.098 60 K CA -1.040 55.240 56.287 -0.011 0.000 0.943 60 K CB 0.031 32.528 32.500 -0.005 0.000 1.316 60 K HN -0.229 7.827 8.250 -0.022 0.180 0.447 61 K N 6.612 127.007 120.400 -0.008 0.000 2.416 61 K HA -0.148 4.169 4.320 -0.006 0.000 0.283 61 K C -0.291 176.307 176.600 -0.004 0.000 1.037 61 K CA 0.518 56.801 56.287 -0.006 0.000 0.995 61 K CB 0.271 32.768 32.500 -0.006 0.000 0.938 61 K HN 0.077 8.321 8.250 -0.009 0.000 0.475 62 L N 0.000 121.221 121.223 -0.003 0.000 0.000 62 L HA 0.000 4.339 4.340 -0.001 0.000 0.000 62 L CA 0.000 54.839 54.840 -0.002 0.000 0.000 62 L CB 0.000 42.059 42.059 -0.000 0.000 0.000 62 L HN 0.000 8.228 8.230 -0.003 0.000 0.000