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 1m8m_1_A DATA FIRST_RESID 7 DATA SEQUENCE ELVLALYDYQ EKSPREVTMK KGDILTLLNS TNKDWWKVEV NDRQGFVPAA DATA SEQUENCE YVKKLD 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 7 E HA 0.000 4.355 4.350 0.008 0.000 0.291 7 E C 0.000 176.602 176.600 0.003 0.000 1.382 7 E CA 0.000 56.404 56.400 0.006 0.000 0.976 7 E CB 0.000 29.703 29.700 0.005 0.000 0.812 8 L N 3.105 124.328 121.223 0.001 0.000 1.309 8 L HA 0.102 4.439 4.340 -0.005 0.000 0.059 8 L C -2.662 174.202 176.870 -0.009 0.000 1.564 8 L CA 0.548 55.386 54.840 -0.004 0.000 1.088 8 L CB 1.705 43.762 42.059 -0.004 0.000 2.160 8 L HN -0.275 7.957 8.230 0.003 0.000 0.431 9 V N -6.720 113.188 119.914 -0.010 0.000 3.829 9 V HA 0.228 4.334 4.120 -0.023 0.000 0.409 9 V C -1.145 174.939 176.094 -0.017 0.000 1.319 9 V CA -0.749 61.539 62.300 -0.021 0.000 1.906 9 V CB 0.013 31.817 31.823 -0.031 0.000 0.812 9 V HN -0.599 7.588 8.190 -0.005 0.000 0.520 10 L N -0.232 120.990 121.223 -0.003 0.000 2.482 10 L HA 0.012 4.362 4.340 0.016 0.000 0.273 10 L C 0.199 177.071 176.870 0.003 0.000 1.228 10 L CA 0.374 55.222 54.840 0.013 0.000 0.827 10 L CB 0.339 42.417 42.059 0.032 0.000 1.099 10 L HN -0.764 7.467 8.230 0.002 0.000 0.494 11 A N -0.153 122.685 122.820 0.030 0.000 2.066 11 A HA -0.154 4.153 4.320 -0.023 0.000 0.218 11 A C 0.514 178.132 177.584 0.056 0.000 1.157 11 A CA 1.901 53.958 52.037 0.033 0.000 0.670 11 A CB -0.126 18.931 19.000 0.095 0.000 0.804 11 A HN 0.251 8.429 8.150 0.047 0.000 0.453 12 L N -7.630 113.658 121.223 0.108 0.000 4.560 12 L HA -0.397 4.048 4.340 0.175 0.000 0.415 12 L C -0.872 176.221 176.870 0.372 0.000 1.123 12 L CA 1.086 56.037 54.840 0.185 0.000 0.991 12 L CB -2.384 39.766 42.059 0.153 0.000 2.127 12 L HN 0.013 8.260 8.230 0.094 0.040 0.765 13 Y N -3.887 116.467 120.300 0.090 0.000 2.441 13 Y HA -0.173 4.429 4.550 0.087 0.000 0.093 13 Y C -1.509 174.447 175.900 0.093 0.000 1.003 13 Y CA 1.025 59.185 58.100 0.100 0.000 1.794 13 Y CB 1.014 39.553 38.460 0.132 0.000 1.124 13 Y HN -0.322 8.063 8.280 0.254 0.048 0.189 14 D N -6.939 113.623 120.400 0.270 0.000 2.404 14 D HA -0.161 4.580 4.640 0.142 -0.016 0.754 14 D C 0.353 176.816 176.300 0.272 0.000 0.396 14 D CA 0.523 54.627 54.000 0.173 0.000 1.253 14 D CB 1.141 41.974 40.800 0.055 0.000 1.156 14 D HN -0.460 8.139 8.370 0.382 0.000 0.335 15 Y N -0.359 120.036 120.300 0.158 0.000 2.729 15 Y HA -0.548 4.107 4.550 0.174 0.000 0.483 15 Y C -1.563 174.401 175.900 0.107 0.000 1.111 15 Y CA 2.314 60.499 58.100 0.142 0.000 2.927 15 Y CB -0.976 37.556 38.460 0.120 0.000 0.984 15 Y HN -0.419 8.101 8.280 0.399 0.000 0.571 16 Q N -2.346 117.403 119.800 -0.085 0.000 2.382 16 Q HA -0.402 3.875 4.340 -0.106 0.000 0.345 16 Q C -1.001 174.736 176.000 -0.438 0.000 1.281 16 Q CA 0.646 56.336 55.803 -0.188 0.000 1.011 16 Q CB -1.568 27.121 28.738 -0.081 0.000 1.113 16 Q HN 0.165 8.517 8.270 0.123 -0.008 0.299 17 E N 3.928 123.812 120.200 -0.527 0.000 2.012 17 E HA -0.272 3.619 4.350 -0.764 0.000 0.197 17 E C 0.335 176.803 176.600 -0.220 0.000 1.007 17 E CA 2.333 58.450 56.400 -0.473 0.000 0.816 17 E CB 0.611 30.198 29.700 -0.188 0.000 0.762 17 E HN 0.120 8.268 8.360 -0.353 0.000 0.451 18 K N -2.156 118.170 120.400 -0.123 0.000 2.535 18 K HA 0.109 4.384 4.320 -0.076 0.000 0.310 18 K C -1.994 174.582 176.600 -0.041 0.000 1.178 18 K CA -0.067 56.177 56.287 -0.072 0.000 1.052 18 K CB 0.054 32.521 32.500 -0.055 0.000 1.364 18 K HN -0.254 7.934 8.250 -0.103 0.000 0.475 19 S N 2.957 118.635 115.700 -0.036 0.000 3.650 19 S HA -0.234 4.224 4.470 -0.019 0.000 0.800 19 S C -1.260 173.332 174.600 -0.013 0.000 1.435 19 S CA 0.521 58.709 58.200 -0.020 0.000 1.244 19 S CB -0.957 62.235 63.200 -0.014 0.000 0.437 19 S HN 0.371 8.655 8.310 -0.043 0.000 0.571 20 P HA 0.066 4.489 4.420 0.005 0.000 0.235 20 P C -1.292 176.013 177.300 0.008 0.000 1.720 20 P CA 0.426 63.528 63.100 0.003 0.000 1.003 20 P CB -0.914 30.788 31.700 0.003 0.000 1.968 21 R N -0.139 120.367 120.500 0.010 0.000 3.275 21 R HA 0.143 4.493 4.340 0.017 0.000 0.154 21 R C -0.494 175.824 176.300 0.030 0.000 0.843 21 R CA 0.283 56.394 56.100 0.017 0.000 1.027 21 R CB 2.265 32.573 30.300 0.013 0.000 1.423 21 R HN 0.367 8.573 8.270 0.007 0.067 0.530 22 E N -1.620 118.601 120.200 0.036 0.000 3.188 22 E HA -0.012 4.382 4.350 0.073 0.000 0.262 22 E C -0.856 175.794 176.600 0.082 0.000 1.341 22 E CA -1.063 55.377 56.400 0.067 0.000 1.140 22 E CB 1.063 30.810 29.700 0.079 0.000 1.306 22 E HN -0.346 8.027 8.360 0.022 0.000 0.694 23 V N -2.687 117.312 119.914 0.143 0.000 2.442 23 V HA -0.138 4.068 4.120 0.142 0.000 0.272 23 V C -0.665 175.543 176.094 0.190 0.000 0.989 23 V CA 1.288 63.704 62.300 0.195 0.000 1.123 23 V CB -1.065 30.939 31.823 0.302 0.000 1.008 23 V HN 0.206 8.501 8.190 0.175 0.000 0.469 24 T N 4.627 119.254 114.554 0.122 0.000 2.985 24 T HA 0.168 4.620 4.350 0.056 -0.068 0.315 24 T C -0.509 174.250 174.700 0.098 0.000 1.001 24 T CA -1.628 60.516 62.100 0.073 0.000 1.016 24 T CB 1.942 70.813 68.868 0.005 0.000 0.993 24 T HN -0.401 7.901 8.240 0.104 0.000 0.454 25 M N 6.215 125.906 119.600 0.152 0.000 2.245 25 M HA 0.150 4.685 4.480 0.092 0.000 0.292 25 M C -1.061 175.288 176.300 0.082 0.000 1.176 25 M CA -0.255 55.117 55.300 0.120 0.000 1.035 25 M CB 2.049 34.740 32.600 0.152 0.000 1.440 25 M HN 0.365 8.848 8.290 0.232 -0.054 0.494 26 K N -1.411 119.025 120.400 0.060 0.000 2.571 26 K HA 0.146 4.480 4.320 0.024 0.000 0.252 26 K C -0.645 175.970 176.600 0.025 0.000 0.956 26 K CA -0.701 55.604 56.287 0.031 0.000 0.822 26 K CB 2.453 34.963 32.500 0.015 0.000 1.286 26 K HN 0.113 8.400 8.250 0.061 0.000 0.439 27 K N 5.621 126.026 120.400 0.008 0.000 11.208 27 K HA -0.422 3.893 4.320 -0.009 0.000 0.528 27 K C -1.429 175.195 176.600 0.040 0.000 0.393 27 K CA 2.726 59.019 56.287 0.010 0.000 1.921 27 K CB -0.429 32.074 32.500 0.005 0.000 0.787 27 K HN 0.310 8.553 8.250 -0.013 0.000 1.252 28 G N -1.000 107.823 108.800 0.038 0.000 4.193 28 G HA2 0.074 4.067 3.960 0.055 0.000 0.238 28 G HA3 0.074 4.060 3.960 0.044 0.000 0.238 28 G C -0.772 174.148 174.900 0.032 0.000 3.770 28 G CA 0.054 45.180 45.100 0.044 0.000 0.587 28 G HN -0.268 8.017 8.290 0.030 0.023 0.219 29 D N 1.376 121.795 120.400 0.032 0.000 2.349 29 D HA 0.008 4.660 4.640 0.021 0.000 0.224 29 D C 0.038 176.351 176.300 0.022 0.000 1.029 29 D CA 0.491 54.506 54.000 0.025 0.000 0.879 29 D CB 0.479 41.295 40.800 0.025 0.000 0.906 29 D HN 0.008 8.401 8.370 0.039 0.000 0.528 30 I N -3.339 117.245 120.570 0.024 0.000 9.119 30 I HA -0.418 3.760 4.170 0.014 0.000 0.126 30 I C -1.650 174.475 176.117 0.014 0.000 1.830 30 I CA 0.260 61.569 61.300 0.015 0.000 2.091 30 I CB -0.524 37.481 38.000 0.009 0.000 3.893 30 I HN -0.505 7.633 8.210 0.030 0.090 0.185 31 L N -5.918 115.307 121.223 0.004 0.000 2.789 31 L HA 0.345 4.688 4.340 0.004 0.000 0.258 31 L C -1.328 175.536 176.870 -0.010 0.000 0.966 31 L CA -0.964 53.876 54.840 0.001 0.000 0.916 31 L CB 1.027 43.091 42.059 0.009 0.000 1.475 31 L HN -0.187 8.042 8.230 -0.002 0.000 0.418 32 T N 2.278 116.825 114.554 -0.012 0.000 2.732 32 T HA 0.249 4.588 4.350 -0.019 0.000 0.287 32 T C -1.354 173.329 174.700 -0.028 0.000 0.993 32 T CA -1.222 60.867 62.100 -0.019 0.000 0.966 32 T CB 0.417 69.275 68.868 -0.016 0.000 1.047 32 T HN 0.039 8.274 8.240 -0.008 0.000 0.527 33 L N -5.053 116.151 121.223 -0.032 0.000 3.079 33 L HA 0.321 4.603 4.340 -0.046 0.031 0.278 33 L C -2.024 174.824 176.870 -0.038 0.000 1.026 33 L CA -0.179 54.636 54.840 -0.041 0.000 0.963 33 L CB 1.463 43.492 42.059 -0.049 0.000 1.526 33 L HN -0.122 8.091 8.230 -0.028 0.000 0.397 34 L N 2.953 124.151 121.223 -0.041 0.000 2.442 34 L HA 0.272 4.595 4.340 -0.028 0.000 0.261 34 L C -0.874 175.978 176.870 -0.030 0.000 1.000 34 L CA -0.286 54.535 54.840 -0.033 0.000 0.882 34 L CB 0.283 42.323 42.059 -0.032 0.000 1.207 34 L HN 0.267 8.468 8.230 -0.048 0.000 0.443 35 N N 2.214 120.896 118.700 -0.029 0.000 4.875 35 N HA -0.327 4.396 4.740 -0.028 0.000 0.299 35 N C -0.616 174.869 175.510 -0.042 0.000 0.905 35 N CA 1.117 54.150 53.050 -0.028 0.000 1.035 35 N CB -0.650 37.828 38.487 -0.014 0.000 0.829 35 N HN 0.375 8.738 8.380 -0.029 0.000 0.545 36 S N -2.929 112.744 115.700 -0.044 0.000 3.812 36 S HA -0.227 4.262 4.470 -0.083 -0.069 0.341 36 S C -0.036 174.506 174.600 -0.097 0.000 1.057 36 S CA 0.622 58.771 58.200 -0.084 0.000 1.015 36 S CB -0.757 62.381 63.200 -0.103 0.000 0.893 36 S HN 0.377 8.670 8.310 -0.028 0.000 0.476 37 T N 0.375 114.884 114.554 -0.074 0.000 2.999 37 T HA -0.047 4.245 4.350 -0.097 0.000 0.247 37 T C 0.421 175.070 174.700 -0.085 0.000 1.012 37 T CA 2.058 64.109 62.100 -0.081 0.000 1.048 37 T CB 0.889 69.719 68.868 -0.064 0.000 1.020 37 T HN 0.187 8.394 8.240 -0.056 0.000 0.478 38 N N 0.134 118.796 118.700 -0.063 0.000 2.646 38 N HA 0.070 4.765 4.740 -0.075 0.000 0.214 38 N C 1.026 176.514 175.510 -0.038 0.000 1.042 38 N CA 0.836 53.853 53.050 -0.055 0.000 0.925 38 N CB 0.890 39.357 38.487 -0.034 0.000 1.383 38 N HN -0.300 8.050 8.380 -0.050 0.000 0.439 39 K N -0.162 120.231 120.400 -0.012 0.000 2.005 39 K HA -0.036 4.310 4.320 0.044 0.000 0.206 39 K C -0.317 176.308 176.600 0.043 0.000 1.044 39 K CA 1.580 57.886 56.287 0.032 0.000 0.942 39 K CB 0.477 33.004 32.500 0.046 0.000 0.727 39 K HN 0.005 8.246 8.250 -0.016 0.000 0.439 40 D N -4.444 115.929 120.400 -0.046 0.000 2.569 40 D HA 0.090 4.443 4.640 -0.478 0.000 0.266 40 D C -1.171 174.863 176.300 -0.442 0.000 1.164 40 D CA -0.676 53.120 54.000 -0.340 0.000 1.071 40 D CB 1.646 42.366 40.800 -0.134 0.000 1.183 40 D HN -0.549 7.799 8.370 -0.036 0.000 0.613 41 W N -6.483 113.920 121.300 -1.496 0.000 0.735 41 W HA 0.240 4.746 4.660 -0.624 -0.220 0.326 41 W C -2.280 173.547 176.519 -1.154 0.000 0.921 41 W CA -0.684 56.006 57.345 -1.092 0.000 1.024 41 W CB -1.023 27.917 29.460 -0.867 0.000 1.050 41 W HN 0.056 6.785 8.180 -2.419 0.000 0.499 42 W N -1.744 119.463 121.300 -0.155 0.000 1.093 42 W HA 0.435 5.211 4.660 -0.179 -0.223 0.215 42 W C -1.493 175.000 176.519 -0.043 0.000 0.789 42 W CA -0.689 56.561 57.345 -0.159 0.000 1.438 42 W CB 0.783 30.101 29.460 -0.237 0.000 0.864 42 W HN -0.411 7.593 8.180 -0.293 0.000 0.402 43 K N -0.136 120.284 120.400 0.034 0.000 2.525 43 K HA 0.375 4.797 4.320 -0.115 -0.171 0.254 43 K C -1.929 174.626 176.600 -0.074 0.000 0.934 43 K CA -0.642 55.615 56.287 -0.049 0.000 0.802 43 K CB 2.638 35.116 32.500 -0.037 0.000 1.295 43 K HN -0.236 7.989 8.250 -0.043 0.000 0.433 44 V N -1.500 118.358 119.914 -0.092 0.000 3.121 44 V HA 0.240 4.322 4.120 -0.062 0.000 0.308 44 V C -3.341 172.713 176.094 -0.067 0.000 1.492 44 V CA -1.849 60.410 62.300 -0.068 0.000 1.034 44 V CB 3.516 35.307 31.823 -0.054 0.000 1.066 44 V HN -0.105 7.915 8.190 -0.133 0.090 0.472 45 E N -0.280 119.894 120.200 -0.043 0.000 2.768 45 E HA 0.375 4.699 4.350 -0.042 0.000 0.290 45 E C -0.652 175.937 176.600 -0.017 0.000 1.100 45 E CA -1.201 55.178 56.400 -0.035 0.000 0.768 45 E CB 1.258 30.937 29.700 -0.035 0.000 1.501 45 E HN 0.384 8.601 8.360 -0.037 0.121 0.384 46 V N 1.847 121.758 119.914 -0.005 0.000 2.649 46 V HA -0.200 3.924 4.120 0.007 0.000 0.248 46 V C -0.537 175.561 176.094 0.006 0.000 1.054 46 V CA 1.733 64.038 62.300 0.008 0.000 1.073 46 V CB 0.294 32.133 31.823 0.027 0.000 0.699 46 V HN 0.168 8.355 8.190 -0.006 0.000 0.463 47 N N -6.364 112.337 118.700 0.001 0.000 2.581 47 N HA 0.059 4.799 4.740 -0.000 0.000 0.274 47 N C -1.616 173.891 175.510 -0.005 0.000 1.629 47 N CA -0.277 52.773 53.050 0.001 0.000 0.884 47 N CB 0.728 39.219 38.487 0.007 0.000 1.423 47 N HN -0.549 7.830 8.380 -0.003 0.000 0.507 48 D N -1.340 119.053 120.400 -0.012 0.000 3.729 48 D HA -0.378 4.248 4.640 -0.023 0.000 0.242 48 D C -1.338 174.948 176.300 -0.022 0.000 1.091 48 D CA 1.279 55.268 54.000 -0.018 0.000 1.096 48 D CB -0.786 40.007 40.800 -0.012 0.000 0.901 48 D HN 0.177 8.538 8.370 -0.014 0.000 0.416 49 R N -0.538 119.940 120.500 -0.037 0.000 2.828 49 R HA 0.063 4.376 4.340 -0.045 0.000 0.280 49 R C -1.664 174.576 176.300 -0.099 0.000 1.020 49 R CA -0.702 55.368 56.100 -0.051 0.000 0.855 49 R CB 2.560 32.843 30.300 -0.029 0.000 1.278 49 R HN -0.141 8.103 8.270 -0.043 0.000 0.495 50 Q N 0.866 120.579 119.800 -0.145 0.000 2.465 50 Q HA -0.023 4.164 4.340 -0.256 0.000 0.237 50 Q C 0.081 175.812 176.000 -0.448 0.000 1.288 50 Q CA -0.055 55.570 55.803 -0.296 0.000 0.888 50 Q CB -1.460 27.080 28.738 -0.331 0.000 1.570 50 Q HN 0.327 8.533 8.270 -0.107 0.000 0.532 51 G N 0.874 109.492 108.800 -0.303 0.000 2.559 51 G HA2 -0.034 3.866 3.960 -0.100 0.000 0.235 51 G HA3 -0.034 3.938 3.960 -0.125 -0.087 0.235 51 G C -1.257 173.432 174.900 -0.350 0.000 1.266 51 G CA -0.452 44.521 45.100 -0.213 0.000 0.847 51 G HN -0.436 7.707 8.290 -0.218 0.017 0.583 52 F N -0.428 119.562 119.950 0.066 0.000 2.811 52 F HA 0.274 5.089 4.527 0.064 -0.250 0.342 52 F C -1.100 174.698 175.800 -0.002 0.000 1.203 52 F CA -2.130 55.914 58.000 0.074 0.000 1.173 52 F CB 1.134 40.201 39.000 0.112 0.000 1.094 52 F HN 0.172 8.573 8.300 0.169 0.000 0.510 53 V N -4.171 115.725 119.914 -0.030 0.000 3.036 53 V HA 0.386 3.582 4.120 -1.538 0.000 0.308 53 V C -1.126 174.741 176.094 -0.377 0.000 1.070 53 V CA -3.962 57.977 62.300 -0.602 0.000 1.056 53 V CB -0.245 31.326 31.823 -0.418 0.000 1.084 53 V HN -0.654 7.540 8.190 0.007 0.000 0.471 54 P HA -0.139 4.508 4.420 0.184 -0.117 0.212 54 P C -0.564 176.723 177.300 -0.022 0.000 1.178 54 P CA 1.967 65.066 63.100 -0.003 0.000 0.915 54 P CB 0.308 32.040 31.700 0.053 0.000 0.788 55 A N -5.404 117.318 122.820 -0.164 0.000 2.887 55 A HA -0.360 3.839 4.320 -0.201 0.000 0.257 55 A C -1.769 175.666 177.584 -0.248 0.000 1.372 55 A CA 0.667 52.593 52.037 -0.185 0.000 0.879 55 A CB -1.359 17.564 19.000 -0.129 0.000 1.082 55 A HN 0.186 8.209 8.150 -0.211 0.000 0.703 56 A N -2.508 120.067 122.820 -0.407 0.000 2.304 56 A HA -0.006 4.105 4.320 -0.348 0.000 0.301 56 A C -0.778 176.227 177.584 -0.965 0.000 1.132 56 A CA -1.085 50.621 52.037 -0.552 0.000 0.819 56 A CB 0.957 19.634 19.000 -0.538 0.000 1.094 56 A HN -0.537 7.337 8.150 -0.397 0.037 0.492 57 Y N -5.632 114.572 120.300 -0.159 0.000 3.305 57 Y HA -0.410 4.073 4.550 -0.112 0.000 0.214 57 Y C -1.718 174.136 175.900 -0.076 0.000 1.185 57 Y CA -0.391 57.638 58.100 -0.119 0.000 1.326 57 Y CB -3.143 35.239 38.460 -0.130 0.000 1.367 57 Y HN 0.233 8.428 8.280 -0.142 0.000 0.588 58 V N -1.256 118.550 119.914 -0.180 0.000 2.251 58 V HA -0.233 3.804 4.120 -0.139 0.000 0.233 58 V C 0.703 176.778 176.094 -0.031 0.000 1.041 58 V CA 1.034 63.258 62.300 -0.126 0.000 1.000 58 V CB 0.603 32.343 31.823 -0.137 0.000 0.643 58 V HN -0.177 7.877 8.190 -0.203 0.015 0.460 59 K N -3.001 117.379 120.400 -0.034 0.000 2.684 59 K HA 0.091 4.411 4.320 -0.000 0.000 0.189 59 K C -1.017 175.572 176.600 -0.018 0.000 1.154 59 K CA -0.653 55.625 56.287 -0.014 0.000 1.109 59 K CB 0.257 32.749 32.500 -0.012 0.000 0.826 59 K HN 0.153 8.371 8.250 -0.054 0.000 0.501 60 K N -4.167 116.218 120.400 -0.026 0.000 3.003 60 K HA -0.402 3.896 4.320 -0.036 0.000 0.257 60 K C -1.423 175.162 176.600 -0.026 0.000 0.958 60 K CA 0.437 56.708 56.287 -0.027 0.000 0.707 60 K CB -2.269 30.220 32.500 -0.018 0.000 1.279 60 K HN -0.006 8.225 8.250 -0.032 0.000 0.479 61 L N -0.607 120.599 121.223 -0.029 0.000 2.559 61 L HA -0.160 4.168 4.340 -0.019 0.000 0.274 61 L C 0.228 177.083 176.870 -0.024 0.000 1.205 61 L CA 1.249 56.074 54.840 -0.025 0.000 0.907 61 L CB 0.263 42.305 42.059 -0.027 0.000 1.153 61 L HN -0.354 7.830 8.230 -0.035 0.026 0.490 62 D N 0.000 120.389 120.400 -0.019 0.000 0.000 62 D HA 0.000 4.629 4.640 -0.018 0.000 0.000 62 D CA 0.000 53.990 54.000 -0.017 0.000 0.000 62 D CB 0.000 40.792 40.800 -0.013 0.000 0.000 62 D HN 0.000 8.360 8.370 -0.016 0.000 0.000