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 2jsv_1_X DATA FIRST_RESID 1 DATA SEQUENCE MQYKLILNGK TLKGETTTEA VDAATAEKVF KQYANDNGVD GEWTYDDATK DATA SEQUENCE TFTVTE 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 4.322 4.480 -0.263 0.000 0.227 1 M C 0.000 175.796 176.300 -0.839 0.000 1.140 1 M CA 0.000 55.102 55.300 -0.330 0.000 0.988 1 M CB 0.000 32.530 32.600 -0.116 0.000 1.302 2 Q N 0.875 120.291 119.800 -0.641 0.000 2.243 2 Q HA 0.097 4.101 4.340 -0.561 0.000 0.252 2 Q C -1.485 174.107 176.000 -0.680 0.000 0.909 2 Q CA -0.788 54.660 55.803 -0.592 0.000 0.922 2 Q CB 0.419 29.049 28.738 -0.179 0.000 1.215 2 Q HN -0.779 7.258 8.270 -0.387 0.000 0.427 3 Y N 0.518 120.889 120.300 0.119 0.000 2.524 3 Y HA 0.361 4.988 4.550 0.129 0.000 0.344 3 Y C -1.236 174.843 175.900 0.298 0.000 1.012 3 Y CA -2.484 55.711 58.100 0.158 0.000 1.068 3 Y CB 2.688 41.152 38.460 0.006 0.000 1.249 3 Y HN -0.194 8.233 8.280 0.246 0.000 0.468 4 K N 0.982 121.655 120.400 0.455 0.000 2.259 4 K HA 0.258 4.770 4.320 0.319 0.000 0.252 4 K C -2.363 174.485 176.600 0.413 0.000 0.936 4 K CA -1.711 54.785 56.287 0.347 0.000 0.810 4 K CB 3.321 35.925 32.500 0.173 0.000 1.143 4 K HN 0.314 8.800 8.250 0.393 0.000 0.427 5 L N 5.786 127.109 121.223 0.167 0.000 2.305 5 L HA 0.515 5.280 4.340 0.244 -0.278 0.284 5 L C -1.951 174.837 176.870 -0.136 0.000 1.013 5 L CA -1.863 52.962 54.840 -0.025 0.000 0.819 5 L CB 2.810 44.479 42.059 -0.650 0.000 1.227 5 L HN 0.025 8.173 8.230 0.045 0.109 0.417 6 I N 5.052 125.576 120.570 -0.077 0.000 2.433 6 I HA 0.424 4.647 4.170 -0.080 -0.101 0.292 6 I C -1.952 174.097 176.117 -0.113 0.000 1.001 6 I CA -1.488 59.763 61.300 -0.082 0.000 1.119 6 I CB 2.677 40.654 38.000 -0.040 0.000 1.289 6 I HN -0.203 7.994 8.210 -0.022 0.000 0.438 7 L N 6.394 127.573 121.223 -0.073 0.000 2.313 7 L HA 0.600 5.009 4.340 -0.102 -0.130 0.283 7 L C -0.893 175.953 176.870 -0.040 0.000 1.013 7 L CA -1.719 53.089 54.840 -0.053 0.000 0.816 7 L CB 1.356 43.435 42.059 0.033 0.000 1.236 7 L HN 1.317 9.399 8.230 -0.051 0.118 0.419 8 N N 5.522 124.189 118.700 -0.055 0.000 3.294 8 N HA 0.435 5.170 4.740 -0.026 -0.011 0.355 8 N C -1.103 174.388 175.510 -0.031 0.000 1.497 8 N CA -1.740 51.287 53.050 -0.038 0.000 0.707 8 N CB 3.493 41.954 38.487 -0.043 0.000 1.732 8 N HN -0.247 8.085 8.380 -0.081 0.000 0.640 9 G N -2.519 106.267 108.800 -0.023 0.000 2.315 9 G HA2 -0.139 3.991 3.960 -0.017 0.000 0.296 9 G HA3 -0.139 4.020 3.960 -0.015 -0.208 0.296 9 G C -0.822 174.072 174.900 -0.010 0.000 1.289 9 G CA -0.371 44.719 45.100 -0.016 0.000 0.996 9 G HN -0.319 7.958 8.290 -0.022 0.000 0.487 10 K N 1.029 121.425 120.400 -0.007 0.000 1.980 10 K HA 0.046 4.363 4.320 -0.004 0.000 0.208 10 K C 0.945 177.543 176.600 -0.004 0.000 1.043 10 K CA 1.750 58.035 56.287 -0.004 0.000 0.938 10 K CB 0.385 32.884 32.500 -0.002 0.000 0.724 10 K HN 0.350 8.597 8.250 -0.006 0.000 0.438 11 T N -2.347 112.204 114.554 -0.004 0.000 3.200 11 T HA 0.160 4.508 4.350 -0.003 0.000 0.284 11 T C -1.160 173.538 174.700 -0.003 0.000 1.009 11 T CA -0.410 61.688 62.100 -0.003 0.000 0.907 11 T CB 0.838 69.705 68.868 -0.003 0.000 1.120 11 T HN -0.016 8.222 8.240 -0.004 0.000 0.534 12 L N 2.571 123.792 121.223 -0.004 0.000 2.377 12 L HA 0.189 4.528 4.340 -0.002 0.000 0.270 12 L C -2.053 174.815 176.870 -0.003 0.000 0.991 12 L CA -0.519 54.319 54.840 -0.003 0.000 0.851 12 L CB 0.442 42.498 42.059 -0.004 0.000 1.218 12 L HN -0.459 7.703 8.230 -0.006 0.064 0.420 13 K N 4.553 124.954 120.400 0.002 0.000 2.427 13 K HA 0.310 4.739 4.320 -0.003 -0.110 0.252 13 K C -1.436 175.175 176.600 0.018 0.000 0.931 13 K CA -0.904 55.385 56.287 0.003 0.000 0.793 13 K CB 2.876 35.376 32.500 -0.001 0.000 1.211 13 K HN 0.014 8.266 8.250 0.004 0.000 0.426 14 G N 4.275 113.089 108.800 0.023 0.000 2.703 14 G HA2 0.247 4.231 3.960 0.041 0.000 0.294 14 G HA3 0.247 4.263 3.960 0.094 0.000 0.294 14 G C -3.273 171.638 174.900 0.018 0.000 1.451 14 G CA 0.176 45.305 45.100 0.048 0.000 0.869 14 G HN 0.764 8.934 8.290 0.008 0.124 0.516 15 E N 0.095 120.303 120.200 0.013 0.000 2.248 15 E HA 0.968 5.405 4.350 -0.058 -0.122 0.267 15 E C -2.005 174.563 176.600 -0.053 0.000 0.877 15 E CA -2.366 54.017 56.400 -0.029 0.000 0.759 15 E CB 3.344 33.038 29.700 -0.010 0.000 1.182 15 E HN 0.051 8.433 8.360 0.037 0.000 0.418 16 T N 2.697 117.167 114.554 -0.140 0.000 2.883 16 T HA 0.328 4.632 4.350 -0.077 0.000 0.296 16 T C -1.632 173.016 174.700 -0.087 0.000 1.117 16 T CA -1.214 60.780 62.100 -0.177 0.000 1.006 16 T CB 2.224 70.765 68.868 -0.544 0.000 1.191 16 T HN 1.060 9.112 8.240 -0.147 0.100 0.508 17 T N 1.210 115.744 114.554 -0.032 0.000 2.991 17 T HA 0.324 4.739 4.350 0.108 0.000 0.303 17 T C -1.100 173.660 174.700 0.099 0.000 1.015 17 T CA -0.620 61.516 62.100 0.060 0.000 1.007 17 T CB 2.021 70.923 68.868 0.057 0.000 1.034 17 T HN 0.219 8.435 8.240 -0.040 0.000 0.446 18 T N 5.273 119.960 114.554 0.221 0.000 2.900 18 T HA 0.298 4.754 4.350 0.176 0.000 0.303 18 T C -2.404 172.510 174.700 0.358 0.000 1.142 18 T CA -0.406 61.855 62.100 0.268 0.000 1.007 18 T CB 2.514 71.574 68.868 0.320 0.000 1.156 18 T HN 0.165 8.587 8.240 0.303 0.000 0.490 19 E N 2.217 122.584 120.200 0.278 0.000 2.222 19 E HA 0.194 4.708 4.350 0.275 0.000 0.267 19 E C -1.538 175.242 176.600 0.300 0.000 0.884 19 E CA -1.276 55.279 56.400 0.258 0.000 0.764 19 E CB 2.002 31.778 29.700 0.127 0.000 1.169 19 E HN 0.252 8.741 8.360 0.215 0.000 0.413 20 A N 4.639 127.710 122.820 0.417 0.000 2.567 20 A HA 0.370 4.806 4.320 0.193 0.000 0.289 20 A C -1.061 176.675 177.584 0.254 0.000 1.177 20 A CA -1.120 51.107 52.037 0.316 0.000 0.694 20 A CB 2.259 21.426 19.000 0.277 0.000 1.292 20 A HN -0.035 8.380 8.150 0.442 0.000 0.425 21 V N -1.937 118.079 119.914 0.170 0.000 2.453 21 V HA -0.198 3.977 4.120 0.092 0.000 0.247 21 V C 0.297 176.488 176.094 0.162 0.000 1.048 21 V CA 2.115 64.488 62.300 0.121 0.000 1.049 21 V CB 0.240 32.106 31.823 0.073 0.000 0.672 21 V HN 0.347 8.618 8.190 0.134 0.000 0.457 22 D N -5.310 115.226 120.400 0.227 0.000 2.615 22 D HA 0.089 4.915 4.640 0.311 0.000 0.267 22 D C -1.621 174.812 176.300 0.221 0.000 1.236 22 D CA -1.001 53.154 54.000 0.257 0.000 0.839 22 D CB 1.475 42.344 40.800 0.114 0.000 1.380 22 D HN -0.749 7.735 8.370 0.190 0.000 0.433 23 A N -1.543 121.418 122.820 0.236 0.000 2.014 23 A HA -0.251 3.529 4.320 -0.901 0.000 0.218 23 A C 1.444 178.822 177.584 -0.343 0.000 1.163 23 A CA 2.797 54.729 52.037 -0.176 0.000 0.652 23 A CB -0.117 19.024 19.000 0.235 0.000 0.808 23 A HN 0.504 8.849 8.150 0.325 0.000 0.449 24 A N -1.016 121.706 122.820 -0.163 0.000 1.940 24 A HA -0.306 3.867 4.320 -0.245 0.000 0.219 24 A C 1.752 179.204 177.584 -0.221 0.000 1.176 24 A CA 3.420 55.343 52.037 -0.190 0.000 0.631 24 A CB -1.042 17.902 19.000 -0.094 0.000 0.814 24 A HN 0.404 8.583 8.150 -0.043 -0.055 0.446 25 T N -2.901 111.543 114.554 -0.184 0.000 2.851 25 T HA -0.271 4.003 4.350 -0.127 0.000 0.262 25 T C 1.727 176.287 174.700 -0.234 0.000 1.043 25 T CA 3.486 65.493 62.100 -0.156 0.000 1.140 25 T CB -0.086 68.738 68.868 -0.074 0.000 0.872 25 T HN -0.142 8.302 8.240 -0.140 -0.288 0.446 26 A N 1.872 124.436 122.820 -0.426 0.000 1.930 26 A HA -0.338 3.859 4.320 -0.205 0.000 0.217 26 A C 1.257 178.516 177.584 -0.541 0.000 1.175 26 A CA 2.941 54.649 52.037 -0.548 0.000 0.627 26 A CB -0.760 17.394 19.000 -1.411 0.000 0.815 26 A HN -0.401 7.401 8.150 -0.475 0.063 0.443 27 E N -1.226 118.519 120.200 -0.758 0.000 2.070 27 E HA -0.416 3.166 4.350 -1.280 0.000 0.197 27 E C 2.394 178.722 176.600 -0.454 0.000 1.004 27 E CA 3.703 59.592 56.400 -0.853 0.000 0.805 27 E CB -0.195 29.021 29.700 -0.808 0.000 0.744 27 E HN 0.869 8.643 8.360 -0.727 0.150 0.451 28 K N -2.482 117.738 120.400 -0.300 0.000 2.026 28 K HA -0.263 3.933 4.320 -0.206 0.000 0.208 28 K C 2.725 179.268 176.600 -0.095 0.000 1.048 28 K CA 2.674 58.850 56.287 -0.185 0.000 0.929 28 K CB -0.240 32.177 32.500 -0.139 0.000 0.713 28 K HN -0.736 7.331 8.250 -0.304 0.000 0.439 29 V N -1.156 118.734 119.914 -0.039 0.000 2.453 29 V HA -0.366 3.765 4.120 0.018 0.000 0.247 29 V C 1.847 178.013 176.094 0.120 0.000 1.048 29 V CA 3.450 65.775 62.300 0.043 0.000 1.049 29 V CB -0.053 31.808 31.823 0.064 0.000 0.672 29 V HN -0.876 7.270 8.190 -0.073 0.000 0.457 30 F N 0.213 120.085 119.950 -0.130 0.000 2.095 30 F HA -0.420 4.158 4.527 0.086 0.000 0.298 30 F C 2.006 177.876 175.800 0.117 0.000 1.104 30 F CA 3.694 61.685 58.000 -0.014 0.000 1.232 30 F CB -0.377 38.515 39.000 -0.181 0.000 0.987 30 F HN 0.551 8.879 8.300 0.245 0.119 0.475 31 K N -3.031 117.401 120.400 0.054 0.000 2.152 31 K HA -0.433 3.795 4.320 -0.154 0.000 0.206 31 K C 2.317 178.984 176.600 0.113 0.000 1.048 31 K CA 3.348 59.599 56.287 -0.060 0.000 0.933 31 K CB -0.599 31.754 32.500 -0.246 0.000 0.721 31 K HN -0.302 7.914 8.250 -0.057 0.000 0.447 32 Q N -1.002 118.850 119.800 0.088 0.000 2.167 32 Q HA -0.262 4.104 4.340 0.042 0.000 0.202 32 Q C 1.805 177.863 176.000 0.097 0.000 0.970 32 Q CA 3.260 59.103 55.803 0.068 0.000 0.855 32 Q CB -0.530 28.227 28.738 0.031 0.000 0.911 32 Q HN -0.575 7.590 8.270 0.065 0.144 0.438 33 Y N 1.275 121.594 120.300 0.033 0.000 2.128 33 Y HA -0.403 4.126 4.550 -0.034 0.000 0.284 33 Y C 1.516 177.450 175.900 0.057 0.000 1.154 33 Y CA 3.672 61.772 58.100 -0.001 0.000 1.149 33 Y CB -0.186 38.217 38.460 -0.095 0.000 0.976 33 Y HN -0.283 8.014 8.280 0.271 0.146 0.505 34 A N -2.633 120.416 122.820 0.382 0.000 1.898 34 A HA -0.409 4.038 4.320 0.212 0.000 0.216 34 A C 1.918 179.588 177.584 0.142 0.000 1.181 34 A CA 3.053 55.264 52.037 0.290 0.000 0.620 34 A CB -0.792 18.531 19.000 0.537 0.000 0.819 34 A HN -0.465 8.007 8.150 0.536 0.000 0.442 35 N N -1.955 116.824 118.700 0.132 0.000 2.142 35 N HA -0.246 4.533 4.740 0.064 0.000 0.186 35 N C 2.245 177.753 175.510 -0.005 0.000 1.023 35 N CA 2.724 55.808 53.050 0.058 0.000 0.852 35 N CB -0.329 38.185 38.487 0.045 0.000 0.998 35 N HN -0.353 8.076 8.380 0.180 0.059 0.424 36 D N -0.848 119.524 120.400 -0.048 0.000 2.178 36 D HA -0.106 4.487 4.640 -0.078 0.000 0.202 36 D C 0.779 176.991 176.300 -0.146 0.000 0.974 36 D CA 2.444 56.377 54.000 -0.112 0.000 0.841 36 D CB 0.071 40.764 40.800 -0.179 0.000 0.953 36 D HN 0.631 8.847 8.370 -0.026 0.138 0.478 37 N N -1.880 116.723 118.700 -0.161 0.000 2.761 37 N HA 0.158 4.818 4.740 -0.134 0.000 0.317 37 N C -0.147 175.334 175.510 -0.049 0.000 1.546 37 N CA -1.355 51.610 53.050 -0.141 0.000 1.015 37 N CB -0.160 38.193 38.487 -0.223 0.000 1.343 37 N HN -0.462 7.708 8.380 -0.137 0.128 0.504 38 G N -0.463 108.320 108.800 -0.027 0.000 2.042 38 G HA2 -0.418 3.552 3.960 0.017 0.000 0.249 38 G HA3 -0.418 3.539 3.960 -0.003 0.000 0.249 38 G C -0.451 174.459 174.900 0.016 0.000 0.736 38 G CA 1.335 46.437 45.100 0.003 0.000 0.950 38 G HN -0.301 7.903 8.290 -0.040 0.062 0.402 39 V N 1.709 121.645 119.914 0.037 0.000 2.439 39 V HA -0.022 4.110 4.120 0.019 0.000 0.282 39 V C -0.934 175.197 176.094 0.062 0.000 1.039 39 V CA -0.139 62.183 62.300 0.037 0.000 0.913 39 V CB 1.554 33.395 31.823 0.030 0.000 0.983 39 V HN 0.015 8.111 8.190 0.053 0.125 0.460 40 D N 6.786 127.212 120.400 0.042 0.000 2.469 40 D HA 0.191 4.887 4.640 0.094 0.000 0.251 40 D C -1.465 174.859 176.300 0.040 0.000 1.173 40 D CA -1.115 52.920 54.000 0.059 0.000 0.882 40 D CB 0.783 41.612 40.800 0.048 0.000 1.129 40 D HN -0.139 8.356 8.370 0.024 -0.111 0.549 41 G N 0.947 109.779 108.800 0.052 0.000 2.772 41 G HA2 0.185 4.161 3.960 0.027 0.000 0.284 41 G HA3 0.185 4.139 3.960 -0.018 -0.004 0.284 41 G C -2.205 172.735 174.900 0.067 0.000 1.217 41 G CA -0.076 45.040 45.100 0.026 0.000 0.831 41 G HN -0.218 8.128 8.290 0.094 0.000 0.523 42 E N 0.396 120.618 120.200 0.038 0.000 2.204 42 E HA 0.377 4.816 4.350 0.148 0.000 0.276 42 E C -1.129 175.534 176.600 0.104 0.000 0.974 42 E CA -1.693 54.763 56.400 0.094 0.000 0.815 42 E CB 2.758 32.496 29.700 0.062 0.000 1.119 42 E HN 0.694 8.905 8.360 -0.006 0.146 0.393 43 W N 4.324 125.676 121.300 0.086 0.000 2.606 43 W HA 0.728 5.639 4.660 0.132 -0.172 0.332 43 W C -0.198 176.381 176.519 0.099 0.000 1.052 43 W CA -1.053 56.365 57.345 0.122 0.000 1.223 43 W CB 2.593 32.151 29.460 0.163 0.000 1.383 43 W HN 0.295 8.687 8.180 0.354 0.000 0.524 44 T N 2.821 117.653 114.554 0.464 0.000 2.893 44 T HA 0.324 4.806 4.350 0.220 0.000 0.291 44 T C -2.323 172.486 174.700 0.181 0.000 1.028 44 T CA -1.359 60.889 62.100 0.248 0.000 0.995 44 T CB 2.073 70.990 68.868 0.082 0.000 1.051 44 T HN -0.022 8.481 8.240 0.437 0.000 0.470 45 Y N 6.086 126.291 120.300 -0.159 0.000 2.354 45 Y HA 0.443 4.415 4.550 -0.965 0.000 0.330 45 Y C -2.219 173.503 175.900 -0.295 0.000 1.011 45 Y CA -1.812 55.986 58.100 -0.504 0.000 1.099 45 Y CB 1.881 40.092 38.460 -0.414 0.000 1.179 45 Y HN 0.235 8.561 8.280 0.078 0.000 0.442 46 D N 8.295 128.173 120.400 -0.871 0.000 2.391 46 D HA 0.313 4.585 4.640 -0.613 0.000 0.245 46 D C -0.801 175.002 176.300 -0.827 0.000 1.069 46 D CA -0.328 53.254 54.000 -0.697 0.000 0.831 46 D CB 3.365 43.967 40.800 -0.330 0.000 1.204 46 D HN -0.287 7.657 8.370 -0.709 0.000 0.503 47 D N 1.896 121.891 120.400 -0.674 0.000 2.194 47 D HA -0.251 4.168 4.640 -0.369 0.000 0.204 47 D C 1.271 177.463 176.300 -0.180 0.000 0.964 47 D CA 2.184 55.956 54.000 -0.379 0.000 0.846 47 D CB -0.187 40.480 40.800 -0.221 0.000 0.962 47 D HN 0.328 8.357 8.370 -0.569 0.000 0.490 48 A N -1.821 120.895 122.820 -0.173 0.000 1.970 48 A HA -0.053 4.221 4.320 -0.077 0.000 0.216 48 A C 0.856 178.386 177.584 -0.090 0.000 1.170 48 A CA 2.134 54.108 52.037 -0.104 0.000 0.645 48 A CB -0.552 18.393 19.000 -0.092 0.000 0.816 48 A HN -0.162 7.858 8.150 -0.217 0.000 0.447 49 T N -2.820 111.664 114.554 -0.117 0.000 3.069 49 T HA -0.062 4.255 4.350 -0.056 0.000 0.252 49 T C -0.171 174.503 174.700 -0.043 0.000 1.053 49 T CA -0.325 61.729 62.100 -0.076 0.000 0.964 49 T CB 0.390 69.212 68.868 -0.077 0.000 1.005 49 T HN -0.326 7.811 8.240 -0.172 0.000 0.532 50 K N 0.221 120.590 120.400 -0.051 0.000 3.333 50 K HA -0.510 4.011 4.320 0.165 -0.102 0.267 50 K C -1.941 174.804 176.600 0.241 0.000 0.863 50 K CA 1.294 57.654 56.287 0.122 0.000 0.646 50 K CB -3.022 29.557 32.500 0.132 0.000 1.499 50 K HN -0.281 7.712 8.250 -0.123 0.182 0.461 51 T N -0.887 113.731 114.554 0.107 0.000 2.863 51 T HA 0.373 4.948 4.350 0.374 0.000 0.285 51 T C -1.834 172.930 174.700 0.107 0.000 1.009 51 T CA -0.844 61.378 62.100 0.202 0.000 0.989 51 T CB 3.243 72.185 68.868 0.122 0.000 1.004 51 T HN -0.818 7.380 8.240 -0.054 0.009 0.455 52 F N 4.319 124.440 119.950 0.286 0.000 2.482 52 F HA 0.539 5.513 4.527 0.483 -0.157 0.331 52 F C -0.924 175.127 175.800 0.418 0.000 1.115 52 F CA -1.270 57.006 58.000 0.459 0.000 0.955 52 F CB 3.416 42.713 39.000 0.496 0.000 1.136 52 F HN -0.166 8.498 8.300 0.608 0.000 0.452 53 T N 4.146 118.885 114.554 0.308 0.000 2.900 53 T HA 0.286 4.625 4.350 -0.018 0.000 0.303 53 T C -2.069 172.314 174.700 -0.528 0.000 1.142 53 T CA -0.472 61.597 62.100 -0.051 0.000 1.007 53 T CB 3.398 72.250 68.868 -0.026 0.000 1.156 53 T HN -0.023 8.408 8.240 0.319 0.000 0.490 54 V N 3.141 122.701 119.914 -0.590 0.000 2.483 54 V HA 0.815 4.658 4.120 -0.785 -0.194 0.297 54 V C -1.267 174.640 176.094 -0.312 0.000 1.027 54 V CA -1.814 60.062 62.300 -0.707 0.000 0.855 54 V CB 1.327 32.566 31.823 -0.974 0.000 0.995 54 V HN 0.536 8.494 8.190 -0.387 0.000 0.424 55 T N 7.795 122.229 114.554 -0.201 0.000 2.841 55 T HA 0.410 4.700 4.350 -0.100 0.000 0.285 55 T C -0.864 173.799 174.700 -0.061 0.000 0.991 55 T CA -1.219 60.819 62.100 -0.103 0.000 0.966 55 T CB 1.805 70.632 68.868 -0.069 0.000 0.962 55 T HN 0.712 8.834 8.240 -0.197 0.000 0.438 56 E N 0.000 120.174 120.200 -0.043 0.000 0.000 56 E HA 0.000 4.345 4.350 -0.009 0.000 0.000 56 E CA 0.000 56.389 56.400 -0.018 0.000 0.000 56 E CB 0.000 29.692 29.700 -0.014 0.000 0.000 56 E HN 0.000 8.331 8.360 -0.048 0.000 0.000