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 2kwd_1_A 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 4.426 4.480 -0.090 0.000 0.227 1 M C 0.000 176.181 176.300 -0.199 0.000 1.140 1 M CA 0.000 55.223 55.300 -0.128 0.000 0.988 1 M CB 0.000 32.487 32.600 -0.189 0.000 1.302 2 Q N -1.194 118.426 119.800 -0.300 0.000 2.375 2 Q HA 0.836 5.364 4.340 -0.006 -0.192 0.271 2 Q C -1.013 174.799 176.000 -0.313 0.000 1.074 2 Q CA -1.194 54.503 55.803 -0.176 0.000 0.808 2 Q CB 3.735 32.466 28.738 -0.011 0.000 1.327 2 Q HN -0.012 8.092 8.270 -0.277 0.000 0.441 3 Y N 0.841 121.305 120.300 0.274 0.000 2.509 3 Y HA 0.361 5.303 4.550 0.328 -0.196 0.341 3 Y C -1.022 175.067 175.900 0.314 0.000 1.038 3 Y CA -2.259 56.072 58.100 0.383 0.000 1.089 3 Y CB 3.245 42.095 38.460 0.650 0.000 1.241 3 Y HN 0.586 9.235 8.280 0.614 0.000 0.468 4 K N 1.645 122.278 120.400 0.389 0.000 2.323 4 K HA 0.661 5.219 4.320 0.120 -0.166 0.259 4 K C -2.035 174.571 176.600 0.010 0.000 0.947 4 K CA -1.846 54.530 56.287 0.148 0.000 0.819 4 K CB 3.617 36.181 32.500 0.106 0.000 1.109 4 K HN 0.689 9.098 8.250 0.443 0.107 0.429 5 L N 7.460 128.486 121.223 -0.330 0.000 2.296 5 L HA 0.696 5.098 4.340 -0.120 -0.134 0.286 5 L C -1.559 175.222 176.870 -0.148 0.000 1.023 5 L CA -2.243 52.373 54.840 -0.373 0.000 0.812 5 L CB 2.380 43.818 42.059 -1.035 0.000 1.223 5 L HN 1.118 8.992 8.230 -0.354 0.144 0.421 6 I N 6.176 126.707 120.570 -0.064 0.000 2.353 6 I HA 0.103 4.255 4.170 -0.030 0.000 0.293 6 I C -1.280 174.804 176.117 -0.054 0.000 0.992 6 I CA -2.227 59.048 61.300 -0.042 0.000 1.268 6 I CB 0.484 38.466 38.000 -0.030 0.000 1.387 6 I HN 0.769 8.960 8.210 -0.032 0.000 0.478 7 L N 6.431 127.640 121.223 -0.024 0.000 2.283 7 L HA 0.080 4.399 4.340 -0.035 0.000 0.287 7 L C -1.250 175.595 176.870 -0.041 0.000 1.073 7 L CA 0.357 55.186 54.840 -0.018 0.000 0.822 7 L CB -0.292 41.788 42.059 0.035 0.000 1.186 7 L HN 0.329 8.553 8.230 -0.009 0.000 0.436 8 N N 3.252 121.903 118.700 -0.081 0.000 2.690 8 N HA 0.221 4.931 4.740 -0.051 0.000 0.255 8 N C -1.790 173.667 175.510 -0.089 0.000 1.195 8 N CA -1.306 51.698 53.050 -0.077 0.000 0.790 8 N CB 0.503 38.938 38.487 -0.087 0.000 1.216 8 N HN -0.365 7.943 8.380 -0.120 0.000 0.528 9 G N 0.659 109.424 108.800 -0.059 0.000 3.262 9 G HA2 0.513 4.428 3.960 -0.071 0.000 0.229 9 G HA3 0.513 4.514 3.960 -0.046 -0.068 0.229 9 G C -0.619 174.260 174.900 -0.034 0.000 1.280 9 G CA -1.178 43.890 45.100 -0.054 0.000 0.951 9 G HN -0.252 8.014 8.290 -0.041 0.000 0.589 10 K N 0.112 120.496 120.400 -0.026 0.000 1.985 10 K HA -0.244 4.065 4.320 -0.019 0.000 0.210 10 K C 1.073 177.665 176.600 -0.013 0.000 1.047 10 K CA 3.206 59.482 56.287 -0.018 0.000 0.932 10 K CB 0.303 32.795 32.500 -0.013 0.000 0.716 10 K HN 0.321 8.862 8.250 -0.026 -0.306 0.439 11 T N -5.409 109.139 114.554 -0.010 0.000 3.087 11 T HA 0.111 4.457 4.350 -0.006 0.000 0.283 11 T C -1.354 173.345 174.700 -0.001 0.000 0.956 11 T CA -0.210 61.887 62.100 -0.005 0.000 0.894 11 T CB 0.739 69.606 68.868 -0.003 0.000 1.160 11 T HN -0.201 8.032 8.240 -0.010 0.000 0.532 12 L N 3.756 124.977 121.223 -0.002 0.000 2.342 12 L HA 0.053 4.403 4.340 0.017 0.000 0.285 12 L C -1.736 175.140 176.870 0.010 0.000 1.095 12 L CA 0.189 55.036 54.840 0.010 0.000 0.843 12 L CB -0.016 42.052 42.059 0.014 0.000 1.201 12 L HN -0.056 8.169 8.230 -0.008 0.000 0.445 13 K N 3.635 124.045 120.400 0.017 0.000 2.513 13 K HA 0.604 5.068 4.320 0.006 -0.141 0.251 13 K C -0.794 175.819 176.600 0.022 0.000 0.939 13 K CA -0.807 55.487 56.287 0.011 0.000 0.793 13 K CB 3.172 35.672 32.500 0.001 0.000 1.241 13 K HN -0.188 8.074 8.250 0.021 0.000 0.431 14 G N 2.389 111.202 108.800 0.022 0.000 2.392 14 G HA2 -0.065 3.906 3.960 0.019 0.000 0.260 14 G HA3 -0.065 3.917 3.960 0.037 0.000 0.260 14 G C -2.819 172.094 174.900 0.021 0.000 1.226 14 G CA 0.806 45.922 45.100 0.026 0.000 0.913 14 G HN -0.306 7.993 8.290 0.015 0.000 0.483 15 E N -0.260 119.954 120.200 0.024 0.000 2.320 15 E HA 0.860 5.304 4.350 0.001 -0.093 0.264 15 E C -0.951 175.659 176.600 0.018 0.000 0.923 15 E CA -2.118 54.290 56.400 0.014 0.000 0.796 15 E CB 3.815 33.524 29.700 0.015 0.000 1.262 15 E HN 0.005 8.383 8.360 0.030 0.000 0.428 16 T N -0.021 114.530 114.554 -0.006 0.000 2.923 16 T HA 0.413 4.786 4.350 0.038 0.000 0.311 16 T C -1.699 173.041 174.700 0.067 0.000 1.183 16 T CA -0.739 61.371 62.100 0.017 0.000 1.020 16 T CB 2.332 71.189 68.868 -0.018 0.000 1.165 16 T HN 0.423 8.646 8.240 -0.029 0.000 0.482 17 T N 3.645 118.340 114.554 0.234 0.000 2.843 17 T HA 0.844 5.626 4.350 0.416 -0.182 0.302 17 T C -1.244 173.696 174.700 0.399 0.000 1.232 17 T CA -1.187 61.120 62.100 0.346 0.000 1.009 17 T CB 3.550 72.526 68.868 0.181 0.000 1.254 17 T HN 0.151 8.508 8.240 0.195 0.000 0.504 18 T N 1.269 116.078 114.554 0.426 0.000 2.885 18 T HA 0.206 4.586 4.350 0.051 0.000 0.322 18 T C -2.508 172.331 174.700 0.231 0.000 1.387 18 T CA -0.637 61.556 62.100 0.155 0.000 1.041 18 T CB 2.129 70.858 68.868 -0.231 0.000 1.287 18 T HN 0.228 8.782 8.240 0.522 0.000 0.491 19 E N 5.761 126.032 120.200 0.119 0.000 2.109 19 E HA 0.559 5.168 4.350 0.153 -0.167 0.278 19 E C -1.369 175.323 176.600 0.153 0.000 0.954 19 E CA -1.439 55.039 56.400 0.131 0.000 0.779 19 E CB 1.365 31.100 29.700 0.059 0.000 1.093 19 E HN 0.214 8.599 8.360 0.042 0.000 0.401 20 A N 6.245 129.246 122.820 0.301 0.000 2.609 20 A HA 0.374 4.767 4.320 0.122 0.000 0.291 20 A C -1.749 176.017 177.584 0.304 0.000 1.096 20 A CA -0.583 51.610 52.037 0.259 0.000 0.684 20 A CB 2.372 21.473 19.000 0.168 0.000 1.282 20 A HN 0.743 9.118 8.150 0.375 0.000 0.412 21 V N -0.813 119.209 119.914 0.179 0.000 2.446 21 V HA -0.066 4.145 4.120 0.152 0.000 0.244 21 V C -1.126 175.100 176.094 0.221 0.000 1.039 21 V CA 1.980 64.376 62.300 0.160 0.000 1.045 21 V CB 0.537 32.409 31.823 0.083 0.000 0.681 21 V HN 0.297 8.553 8.190 0.111 0.000 0.459 22 D N -1.857 118.634 120.400 0.152 0.000 2.228 22 D HA 0.072 4.812 4.640 0.167 0.000 0.247 22 D C 0.266 176.531 176.300 -0.058 0.000 0.995 22 D CA -1.213 52.847 54.000 0.099 0.000 0.903 22 D CB 1.870 42.678 40.800 0.012 0.000 1.205 22 D HN -0.493 7.931 8.370 0.090 0.000 0.459 23 A N 3.849 126.627 122.820 -0.070 0.000 1.872 23 A HA -0.219 3.411 4.320 -1.150 0.000 0.214 23 A C 0.964 178.311 177.584 -0.395 0.000 1.187 23 A CA 3.078 54.852 52.037 -0.438 0.000 0.614 23 A CB -0.063 18.785 19.000 -0.254 0.000 0.826 23 A HN 0.533 8.734 8.150 0.086 0.000 0.442 24 A N -3.363 119.334 122.820 -0.205 0.000 1.940 24 A HA -0.291 4.088 4.320 -0.162 -0.156 0.219 24 A C 1.882 179.331 177.584 -0.224 0.000 1.176 24 A CA 2.861 54.796 52.037 -0.170 0.000 0.631 24 A CB -0.913 18.035 19.000 -0.086 0.000 0.814 24 A HN -0.453 7.888 8.150 -0.114 -0.260 0.446 25 T N -1.613 112.813 114.554 -0.213 0.000 2.915 25 T HA -0.296 3.942 4.350 -0.187 0.000 0.269 25 T C 1.235 175.744 174.700 -0.318 0.000 1.071 25 T CA 3.435 65.408 62.100 -0.212 0.000 1.132 25 T CB -0.231 68.554 68.868 -0.138 0.000 0.878 25 T HN -0.147 8.105 8.240 -0.178 -0.120 0.479 26 A N -0.221 122.329 122.820 -0.451 0.000 1.930 26 A HA -0.195 3.818 4.320 -0.513 0.000 0.217 26 A C 1.281 178.471 177.584 -0.657 0.000 1.175 26 A CA 2.628 54.311 52.037 -0.590 0.000 0.627 26 A CB -0.698 17.791 19.000 -0.852 0.000 0.815 26 A HN -0.753 6.986 8.150 -0.475 0.126 0.443 27 E N -1.505 118.334 120.200 -0.601 0.000 2.150 27 E HA -0.336 3.699 4.350 -0.525 0.000 0.193 27 E C 1.954 178.316 176.600 -0.398 0.000 0.985 27 E CA 3.007 59.079 56.400 -0.547 0.000 0.814 27 E CB -0.506 28.904 29.700 -0.483 0.000 0.752 27 E HN -0.218 7.703 8.360 -0.553 0.107 0.466 28 K N -0.569 119.624 120.400 -0.345 0.000 2.074 28 K HA -0.289 3.888 4.320 -0.237 0.000 0.209 28 K C 2.565 179.013 176.600 -0.254 0.000 1.048 28 K CA 3.209 59.338 56.287 -0.263 0.000 0.926 28 K CB -0.344 32.028 32.500 -0.215 0.000 0.713 28 K HN -0.584 7.336 8.250 -0.347 0.121 0.444 29 V N -0.940 118.758 119.914 -0.361 0.000 2.283 29 V HA -0.345 3.644 4.120 -0.218 0.000 0.243 29 V C 1.926 177.876 176.094 -0.240 0.000 1.039 29 V CA 3.375 65.459 62.300 -0.361 0.000 1.016 29 V CB -0.570 30.900 31.823 -0.588 0.000 0.650 29 V HN -0.798 7.118 8.190 -0.447 0.006 0.449 30 F N -0.690 119.160 119.950 -0.166 0.000 2.134 30 F HA -0.395 4.166 4.527 0.055 0.000 0.299 30 F C 2.494 178.328 175.800 0.057 0.000 1.097 30 F CA 3.813 61.790 58.000 -0.038 0.000 1.264 30 F CB -1.084 37.820 39.000 -0.161 0.000 1.001 30 F HN -0.615 7.258 8.300 -0.713 0.000 0.479 31 K N -2.085 118.261 120.400 -0.089 0.000 2.103 31 K HA -0.381 3.742 4.320 -0.328 0.000 0.204 31 K C 2.157 178.724 176.600 -0.055 0.000 1.052 31 K CA 3.478 59.580 56.287 -0.308 0.000 0.945 31 K CB -0.257 31.847 32.500 -0.661 0.000 0.722 31 K HN 0.682 8.682 8.250 -0.203 0.128 0.443 32 Q N -0.669 119.105 119.800 -0.044 0.000 2.172 32 Q HA -0.278 4.044 4.340 -0.030 0.000 0.200 32 Q C 1.900 177.937 176.000 0.062 0.000 0.964 32 Q CA 2.777 58.573 55.803 -0.012 0.000 0.855 32 Q CB 0.249 28.961 28.738 -0.043 0.000 0.918 32 Q HN -0.557 7.660 8.270 -0.088 0.000 0.444 33 Y N 1.207 121.510 120.300 0.006 0.000 2.293 33 Y HA -0.179 4.574 4.550 0.022 -0.190 0.291 33 Y C 1.077 177.040 175.900 0.106 0.000 1.137 33 Y CA 2.515 60.646 58.100 0.051 0.000 1.202 33 Y CB -0.048 38.458 38.460 0.076 0.000 0.990 33 Y HN 0.324 8.536 8.280 0.232 0.207 0.537 34 A N -1.583 121.330 122.820 0.156 0.000 1.940 34 A HA -0.467 3.871 4.320 0.031 0.000 0.219 34 A C 1.793 179.358 177.584 -0.031 0.000 1.176 34 A CA 3.370 55.478 52.037 0.118 0.000 0.631 34 A CB -1.195 18.079 19.000 0.456 0.000 0.814 34 A HN 0.172 8.322 8.150 0.341 0.205 0.446 35 N N -3.083 115.609 118.700 -0.014 0.000 2.084 35 N HA -0.299 4.439 4.740 -0.002 0.000 0.190 35 N C 1.827 177.278 175.510 -0.098 0.000 1.030 35 N CA 3.094 56.125 53.050 -0.031 0.000 0.849 35 N CB -0.053 38.424 38.487 -0.016 0.000 1.012 35 N HN -0.530 7.760 8.380 0.021 0.103 0.423 36 D N -1.391 118.909 120.400 -0.167 0.000 2.264 36 D HA -0.179 4.391 4.640 -0.116 0.000 0.208 36 D C 1.376 177.514 176.300 -0.270 0.000 0.966 36 D CA 2.262 56.146 54.000 -0.194 0.000 0.864 36 D CB -0.433 40.253 40.800 -0.190 0.000 0.933 36 D HN -0.578 7.620 8.370 -0.165 0.073 0.499 37 N N -2.781 115.679 118.700 -0.400 0.000 2.409 37 N HA -0.040 4.531 4.740 -0.282 0.000 0.174 37 N C 0.775 176.201 175.510 -0.140 0.000 1.037 37 N CA 0.174 53.021 53.050 -0.338 0.000 0.898 37 N CB 1.543 39.716 38.487 -0.524 0.000 1.010 37 N HN -0.326 7.625 8.380 -0.433 0.170 0.445 38 G N -1.734 107.008 108.800 -0.097 0.000 2.349 38 G HA2 -0.355 3.585 3.960 -0.033 0.000 0.213 38 G HA3 -0.355 3.581 3.960 -0.039 0.000 0.213 38 G C -1.179 173.713 174.900 -0.013 0.000 1.044 38 G CA 0.072 45.147 45.100 -0.042 0.000 0.633 38 G HN 0.272 8.299 8.290 -0.114 0.195 0.506 39 V N 3.599 123.507 119.914 -0.010 0.000 2.387 39 V HA -0.061 4.351 4.120 -0.007 -0.296 0.260 39 V C -1.460 174.660 176.094 0.042 0.000 1.054 39 V CA -0.122 62.178 62.300 0.000 0.000 0.967 39 V CB -0.370 31.444 31.823 -0.016 0.000 1.036 39 V HN -0.395 7.704 8.190 -0.027 0.075 0.481 40 D N 10.160 130.591 120.400 0.052 0.000 2.505 40 D HA 0.218 5.008 4.640 0.251 0.000 0.250 40 D C -1.687 174.660 176.300 0.078 0.000 1.164 40 D CA -0.837 53.246 54.000 0.139 0.000 0.870 40 D CB 1.995 42.882 40.800 0.145 0.000 1.160 40 D HN -0.296 8.301 8.370 0.026 -0.212 0.549 41 G N 1.076 109.878 108.800 0.002 0.000 3.085 41 G HA2 0.261 4.233 3.960 0.021 0.000 0.264 41 G HA3 0.261 4.268 3.960 -0.138 -0.129 0.264 41 G C -1.673 173.182 174.900 -0.075 0.000 1.206 41 G CA -0.567 44.497 45.100 -0.060 0.000 0.809 41 G HN -0.329 7.920 8.290 -0.069 0.000 0.592 42 E N -0.650 119.492 120.200 -0.097 0.000 2.390 42 E HA 0.044 4.506 4.350 0.187 0.000 0.261 42 E C -0.436 176.070 176.600 -0.158 0.000 1.076 42 E CA -0.912 55.493 56.400 0.008 0.000 0.905 42 E CB 0.937 30.649 29.700 0.020 0.000 0.984 42 E HN 0.481 8.693 8.360 -0.102 0.087 0.427 43 W N -0.226 121.118 121.300 0.073 0.000 2.819 43 W HA 0.683 5.591 4.660 0.115 -0.179 0.337 43 W C 0.451 177.037 176.519 0.112 0.000 1.077 43 W CA -1.220 56.191 57.345 0.110 0.000 1.226 43 W CB 3.282 32.824 29.460 0.137 0.000 1.419 43 W HN -0.074 8.351 8.180 0.408 0.000 0.502 44 T N 1.885 116.655 114.554 0.360 0.000 2.906 44 T HA 0.281 4.763 4.350 0.221 0.000 0.295 44 T C -2.507 172.356 174.700 0.271 0.000 1.075 44 T CA -2.082 60.159 62.100 0.235 0.000 1.005 44 T CB 1.645 70.569 68.868 0.094 0.000 1.136 44 T HN 0.337 8.802 8.240 0.374 0.000 0.498 45 Y N 5.017 125.274 120.300 -0.072 0.000 2.331 45 Y HA 0.158 4.292 4.550 -0.695 0.000 0.326 45 Y C -2.646 173.025 175.900 -0.383 0.000 1.020 45 Y CA -1.796 56.028 58.100 -0.460 0.000 1.136 45 Y CB 2.607 40.733 38.460 -0.558 0.000 1.157 45 Y HN 0.119 8.438 8.280 0.066 0.000 0.444 46 D N 8.140 127.953 120.400 -0.979 0.000 2.365 46 D HA 0.072 4.313 4.640 -0.666 0.000 0.237 46 D C -1.162 174.299 176.300 -1.399 0.000 1.190 46 D CA 0.075 53.561 54.000 -0.856 0.000 0.867 46 D CB 1.459 42.033 40.800 -0.376 0.000 1.050 46 D HN 0.851 8.706 8.370 -0.641 0.131 0.491 47 D N 7.377 127.066 120.400 -1.184 0.000 2.360 47 D HA 0.049 4.354 4.640 -0.557 0.000 0.210 47 D C 0.437 176.588 176.300 -0.248 0.000 1.047 47 D CA 0.637 54.236 54.000 -0.668 0.000 0.854 47 D CB 0.583 41.229 40.800 -0.257 0.000 0.936 47 D HN 0.163 8.026 8.370 -0.844 0.000 0.514 48 A N -1.348 121.309 122.820 -0.272 0.000 1.970 48 A HA -0.003 4.254 4.320 -0.105 0.000 0.216 48 A C 0.884 178.401 177.584 -0.111 0.000 1.170 48 A CA 2.356 54.304 52.037 -0.150 0.000 0.645 48 A CB 0.051 18.964 19.000 -0.146 0.000 0.816 48 A HN 0.093 8.081 8.150 -0.387 -0.070 0.447 49 T N -7.636 106.839 114.554 -0.132 0.000 3.087 49 T HA 0.143 4.459 4.350 -0.057 0.000 0.283 49 T C -0.324 174.353 174.700 -0.038 0.000 0.956 49 T CA -1.246 60.809 62.100 -0.075 0.000 0.894 49 T CB 1.587 70.414 68.868 -0.068 0.000 1.160 49 T HN -0.073 8.391 8.240 -0.207 -0.348 0.532 50 K N -2.316 118.065 120.400 -0.031 0.000 3.372 50 K HA -0.399 4.273 4.320 0.461 -0.075 0.272 50 K C -1.762 174.998 176.600 0.266 0.000 1.037 50 K CA 0.970 57.381 56.287 0.207 0.000 0.777 50 K CB -3.549 28.970 32.500 0.032 0.000 1.347 50 K HN -0.089 7.971 8.250 -0.140 0.106 0.460 51 T N -0.054 114.554 114.554 0.090 0.000 2.928 51 T HA 0.596 5.287 4.350 0.276 -0.175 0.296 51 T C -1.465 173.278 174.700 0.071 0.000 1.000 51 T CA -0.305 61.873 62.100 0.131 0.000 0.989 51 T CB 2.893 71.778 68.868 0.027 0.000 1.005 51 T HN 0.049 8.066 8.240 -0.164 0.125 0.442 52 F N 7.011 127.067 119.950 0.175 0.000 2.483 52 F HA 0.597 5.457 4.527 0.321 -0.141 0.329 52 F C -0.709 175.116 175.800 0.042 0.000 1.064 52 F CA -1.430 56.689 58.000 0.198 0.000 0.986 52 F CB 3.550 42.646 39.000 0.160 0.000 1.218 52 F HN 1.254 9.733 8.300 0.510 0.128 0.484 53 T N -0.861 113.829 114.554 0.227 0.000 3.071 53 T HA 0.291 4.765 4.350 -0.047 -0.152 0.311 53 T C -2.068 172.490 174.700 -0.237 0.000 1.042 53 T CA -0.777 61.315 62.100 -0.013 0.000 1.028 53 T CB 2.484 71.334 68.868 -0.029 0.000 1.068 53 T HN 0.296 8.740 8.240 0.340 0.000 0.451 54 V N 5.977 125.566 119.914 -0.543 0.000 2.417 54 V HA 0.852 4.544 4.120 -1.091 -0.226 0.291 54 V C -2.551 173.239 176.094 -0.507 0.000 1.024 54 V CA -2.359 59.348 62.300 -0.989 0.000 0.861 54 V CB 3.238 33.991 31.823 -1.784 0.000 0.985 54 V HN -0.169 7.883 8.190 -0.401 -0.102 0.436 55 T N 9.487 123.807 114.554 -0.389 0.000 2.809 55 T HA 0.780 5.275 4.350 -0.181 -0.254 0.284 55 T C -1.440 173.168 174.700 -0.153 0.000 0.992 55 T CA -2.364 59.612 62.100 -0.206 0.000 0.957 55 T CB 1.798 70.586 68.868 -0.134 0.000 0.942 55 T HN 0.699 8.567 8.240 -0.442 0.107 0.439 56 E N 0.000 120.137 120.200 -0.106 0.000 0.000 56 E HA 0.000 4.321 4.350 -0.048 0.000 0.000 56 E CA 0.000 56.365 56.400 -0.058 0.000 0.000 56 E CB 0.000 29.674 29.700 -0.043 0.000 0.000 56 E HN 0.000 8.298 8.360 -0.104 0.000 0.000