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_D 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 0.000 176.183 176.300 -0.195 0.000 1.140 1 M CA 0.000 55.225 55.300 -0.125 0.000 0.988 1 M CB 0.000 32.489 32.600 -0.185 0.000 1.302 2 Q N -1.174 118.448 119.800 -0.298 0.000 2.356 2 Q HA 0.848 5.382 4.340 -0.011 -0.200 0.270 2 Q C -1.005 174.804 176.000 -0.319 0.000 1.058 2 Q CA -1.202 54.495 55.803 -0.178 0.000 0.802 2 Q CB 3.714 32.443 28.738 -0.014 0.000 1.303 2 Q HN -0.010 8.094 8.270 -0.277 0.000 0.444 3 Y N 0.959 121.422 120.300 0.272 0.000 2.487 3 Y HA 0.374 5.299 4.550 0.326 -0.179 0.337 3 Y C -1.052 175.034 175.900 0.311 0.000 1.076 3 Y CA -2.134 56.194 58.100 0.381 0.000 1.115 3 Y CB 3.234 42.081 38.460 0.645 0.000 1.235 3 Y HN 0.562 9.196 8.280 0.591 0.000 0.468 4 K N 1.591 122.223 120.400 0.387 0.000 2.323 4 K HA 0.689 5.253 4.320 0.117 -0.174 0.259 4 K C -2.042 174.568 176.600 0.018 0.000 0.947 4 K CA -1.911 54.465 56.287 0.148 0.000 0.819 4 K CB 3.664 36.227 32.500 0.104 0.000 1.109 4 K HN 0.876 9.282 8.250 0.441 0.109 0.429 5 L N 7.445 128.481 121.223 -0.311 0.000 2.296 5 L HA 0.634 5.038 4.340 -0.094 -0.121 0.286 5 L C -1.636 175.156 176.870 -0.130 0.000 1.023 5 L CA -2.143 52.490 54.840 -0.345 0.000 0.812 5 L CB 2.299 43.764 42.059 -0.990 0.000 1.223 5 L HN 1.112 8.994 8.230 -0.343 0.142 0.421 6 I N 6.499 127.040 120.570 -0.047 0.000 2.353 6 I HA 0.120 4.276 4.170 -0.023 0.000 0.293 6 I C -1.338 174.753 176.117 -0.044 0.000 0.992 6 I CA -2.382 58.899 61.300 -0.032 0.000 1.268 6 I CB 0.369 38.355 38.000 -0.023 0.000 1.387 6 I HN 0.824 9.027 8.210 -0.011 0.000 0.478 7 L N 6.546 127.758 121.223 -0.019 0.000 2.261 7 L HA 0.100 4.418 4.340 -0.038 0.000 0.289 7 L C -1.231 175.617 176.870 -0.037 0.000 1.059 7 L CA 0.207 55.038 54.840 -0.015 0.000 0.816 7 L CB -0.182 41.901 42.059 0.041 0.000 1.191 7 L HN 0.257 8.484 8.230 -0.005 0.000 0.431 8 N N 3.225 121.879 118.700 -0.076 0.000 2.716 8 N HA 0.213 4.925 4.740 -0.047 0.000 0.253 8 N C -1.795 173.663 175.510 -0.086 0.000 1.170 8 N CA -1.303 51.704 53.050 -0.072 0.000 0.807 8 N CB 0.564 39.003 38.487 -0.080 0.000 1.183 8 N HN -0.421 7.890 8.380 -0.115 0.000 0.524 9 G N 0.829 109.594 108.800 -0.059 0.000 3.262 9 G HA2 0.530 4.444 3.960 -0.074 0.000 0.229 9 G HA3 0.530 4.527 3.960 -0.048 -0.066 0.229 9 G C -0.862 174.016 174.900 -0.036 0.000 1.280 9 G CA -1.207 43.859 45.100 -0.056 0.000 0.951 9 G HN -0.389 7.877 8.290 -0.040 0.000 0.589 10 K N -0.644 119.739 120.400 -0.028 0.000 2.001 10 K HA -0.195 4.113 4.320 -0.021 0.000 0.208 10 K C 1.121 177.713 176.600 -0.014 0.000 1.048 10 K CA 3.054 59.330 56.287 -0.020 0.000 0.932 10 K CB 0.371 32.861 32.500 -0.015 0.000 0.715 10 K HN 0.260 8.786 8.250 -0.028 -0.293 0.437 11 T N -7.098 107.449 114.554 -0.011 0.000 3.009 11 T HA 0.063 4.410 4.350 -0.006 0.000 0.267 11 T C -0.851 173.848 174.700 -0.001 0.000 0.942 11 T CA -0.375 61.721 62.100 -0.005 0.000 0.883 11 T CB 0.737 69.603 68.868 -0.004 0.000 1.192 11 T HN -0.253 7.980 8.240 -0.012 0.000 0.524 12 L N 3.585 124.808 121.223 -0.001 0.000 2.283 12 L HA 0.113 4.464 4.340 0.017 0.000 0.287 12 L C -1.794 175.083 176.870 0.012 0.000 1.073 12 L CA 0.012 54.859 54.840 0.011 0.000 0.822 12 L CB 0.133 42.200 42.059 0.013 0.000 1.186 12 L HN -0.044 8.181 8.230 -0.008 0.000 0.436 13 K N 3.711 124.122 120.400 0.018 0.000 2.468 13 K HA 0.599 5.152 4.320 0.010 -0.228 0.252 13 K C -0.753 175.863 176.600 0.026 0.000 0.932 13 K CA -0.871 55.424 56.287 0.014 0.000 0.794 13 K CB 3.163 35.664 32.500 0.003 0.000 1.241 13 K HN 0.004 8.267 8.250 0.022 0.000 0.428 14 G N 1.994 110.810 108.800 0.027 0.000 2.392 14 G HA2 -0.071 3.904 3.960 0.024 0.000 0.260 14 G HA3 -0.071 3.916 3.960 0.045 0.000 0.260 14 G C -2.775 172.140 174.900 0.026 0.000 1.226 14 G CA 0.808 45.927 45.100 0.032 0.000 0.913 14 G HN -0.307 7.994 8.290 0.019 0.000 0.483 15 E N -0.235 119.982 120.200 0.029 0.000 2.336 15 E HA 0.885 5.340 4.350 0.005 -0.103 0.267 15 E C -0.993 175.619 176.600 0.020 0.000 0.906 15 E CA -1.999 54.412 56.400 0.017 0.000 0.781 15 E CB 4.066 33.777 29.700 0.018 0.000 1.261 15 E HN 0.003 8.385 8.360 0.037 0.000 0.436 16 T N 0.268 114.819 114.554 -0.006 0.000 2.923 16 T HA 0.406 4.779 4.350 0.038 0.000 0.311 16 T C -1.726 173.013 174.700 0.064 0.000 1.183 16 T CA -0.719 61.391 62.100 0.015 0.000 1.020 16 T CB 2.372 71.225 68.868 -0.026 0.000 1.165 16 T HN 0.295 8.519 8.240 -0.028 0.000 0.482 17 T N 3.530 118.221 114.554 0.229 0.000 2.843 17 T HA 0.859 5.640 4.350 0.409 -0.186 0.302 17 T C -1.237 173.702 174.700 0.398 0.000 1.232 17 T CA -1.179 61.125 62.100 0.340 0.000 1.009 17 T CB 3.553 72.528 68.868 0.179 0.000 1.254 17 T HN 0.149 8.505 8.240 0.193 0.000 0.504 18 T N 1.272 116.081 114.554 0.425 0.000 2.889 18 T HA 0.206 4.589 4.350 0.056 0.000 0.315 18 T C -2.504 172.332 174.700 0.228 0.000 1.291 18 T CA -0.643 61.552 62.100 0.160 0.000 1.028 18 T CB 2.124 70.862 68.868 -0.217 0.000 1.235 18 T HN 0.200 8.751 8.240 0.517 0.000 0.491 19 E N 5.877 126.147 120.200 0.117 0.000 2.109 19 E HA 0.601 5.217 4.350 0.146 -0.179 0.278 19 E C -1.356 175.331 176.600 0.146 0.000 0.954 19 E CA -1.478 54.997 56.400 0.125 0.000 0.779 19 E CB 1.371 31.105 29.700 0.056 0.000 1.093 19 E HN 0.214 8.599 8.360 0.041 0.000 0.401 20 A N 6.242 129.236 122.820 0.289 0.000 2.609 20 A HA 0.373 4.764 4.320 0.117 0.000 0.291 20 A C -1.725 176.036 177.584 0.296 0.000 1.096 20 A CA -0.603 51.585 52.037 0.252 0.000 0.684 20 A CB 2.374 21.476 19.000 0.169 0.000 1.282 20 A HN 0.760 9.124 8.150 0.357 0.000 0.412 21 V N -0.782 119.235 119.914 0.173 0.000 2.446 21 V HA -0.075 4.133 4.120 0.147 0.000 0.244 21 V C -1.129 175.095 176.094 0.216 0.000 1.039 21 V CA 1.998 64.391 62.300 0.155 0.000 1.045 21 V CB 0.514 32.385 31.823 0.080 0.000 0.681 21 V HN 0.299 8.553 8.190 0.106 0.000 0.459 22 D N -1.896 118.593 120.400 0.148 0.000 2.228 22 D HA 0.072 4.810 4.640 0.163 0.000 0.247 22 D C 0.291 176.552 176.300 -0.065 0.000 0.995 22 D CA -1.203 52.854 54.000 0.095 0.000 0.903 22 D CB 1.838 42.641 40.800 0.006 0.000 1.205 22 D HN -0.500 7.921 8.370 0.086 0.000 0.459 23 A N 3.824 126.597 122.820 -0.079 0.000 1.897 23 A HA -0.225 3.386 4.320 -1.183 0.000 0.215 23 A C 0.953 178.291 177.584 -0.409 0.000 1.181 23 A CA 3.068 54.839 52.037 -0.443 0.000 0.620 23 A CB -0.074 18.783 19.000 -0.239 0.000 0.821 23 A HN 0.524 8.719 8.150 0.076 0.000 0.443 24 A N -3.426 119.261 122.820 -0.221 0.000 1.902 24 A HA -0.289 4.042 4.320 -0.182 -0.121 0.217 24 A C 1.907 179.344 177.584 -0.244 0.000 1.181 24 A CA 2.886 54.810 52.037 -0.188 0.000 0.623 24 A CB -0.934 18.006 19.000 -0.100 0.000 0.818 24 A HN -0.498 7.848 8.150 -0.131 -0.274 0.443 25 T N -1.360 113.060 114.554 -0.224 0.000 2.915 25 T HA -0.322 3.910 4.350 -0.196 0.000 0.269 25 T C 1.246 175.749 174.700 -0.330 0.000 1.071 25 T CA 3.353 65.320 62.100 -0.221 0.000 1.132 25 T CB -0.263 68.517 68.868 -0.145 0.000 0.878 25 T HN -0.290 7.967 8.240 -0.184 -0.127 0.479 26 A N 0.147 122.690 122.820 -0.462 0.000 1.930 26 A HA -0.232 3.772 4.320 -0.526 0.000 0.217 26 A C 1.129 178.305 177.584 -0.679 0.000 1.175 26 A CA 2.730 54.406 52.037 -0.602 0.000 0.627 26 A CB -0.701 17.797 19.000 -0.837 0.000 0.815 26 A HN -0.677 7.060 8.150 -0.487 0.121 0.443 27 E N -1.424 118.397 120.200 -0.630 0.000 2.150 27 E HA -0.352 3.646 4.350 -0.587 0.000 0.193 27 E C 1.975 178.315 176.600 -0.433 0.000 0.985 27 E CA 3.063 59.113 56.400 -0.583 0.000 0.814 27 E CB -0.540 28.861 29.700 -0.498 0.000 0.752 27 E HN -0.297 7.601 8.360 -0.584 0.111 0.466 28 K N -0.835 119.341 120.400 -0.373 0.000 2.063 28 K HA -0.279 3.886 4.320 -0.259 0.000 0.208 28 K C 2.555 178.990 176.600 -0.275 0.000 1.048 28 K CA 3.158 59.275 56.287 -0.284 0.000 0.928 28 K CB -0.332 32.031 32.500 -0.229 0.000 0.713 28 K HN -0.577 7.321 8.250 -0.373 0.128 0.442 29 V N -0.635 119.048 119.914 -0.385 0.000 2.283 29 V HA -0.350 3.633 4.120 -0.229 0.000 0.243 29 V C 1.916 177.856 176.094 -0.257 0.000 1.039 29 V CA 3.340 65.413 62.300 -0.379 0.000 1.016 29 V CB -0.603 30.858 31.823 -0.604 0.000 0.650 29 V HN -0.792 7.108 8.190 -0.475 0.005 0.449 30 F N -0.830 119.009 119.950 -0.185 0.000 2.134 30 F HA -0.396 4.158 4.527 0.045 0.000 0.299 30 F C 2.457 178.257 175.800 0.000 0.000 1.097 30 F CA 3.683 61.645 58.000 -0.063 0.000 1.264 30 F CB -1.186 37.703 39.000 -0.185 0.000 1.001 30 F HN -0.596 7.243 8.300 -0.770 0.000 0.479 31 K N -1.845 118.448 120.400 -0.178 0.000 2.057 31 K HA -0.423 3.586 4.320 -0.517 0.000 0.206 31 K C 2.229 178.787 176.600 -0.069 0.000 1.050 31 K CA 3.579 59.634 56.287 -0.386 0.000 0.935 31 K CB -0.339 31.771 32.500 -0.649 0.000 0.715 31 K HN 0.660 8.618 8.250 -0.273 0.129 0.439 32 Q N -1.009 118.755 119.800 -0.061 0.000 2.167 32 Q HA -0.301 4.021 4.340 -0.031 0.000 0.202 32 Q C 2.121 178.159 176.000 0.064 0.000 0.970 32 Q CA 2.852 58.646 55.803 -0.015 0.000 0.855 32 Q CB 0.178 28.889 28.738 -0.046 0.000 0.911 32 Q HN -0.495 7.705 8.270 -0.117 0.000 0.438 33 Y N 1.062 121.364 120.300 0.004 0.000 2.242 33 Y HA -0.190 4.560 4.550 0.026 -0.185 0.291 33 Y C 1.108 177.076 175.900 0.115 0.000 1.137 33 Y CA 2.542 60.675 58.100 0.055 0.000 1.181 33 Y CB -0.035 38.475 38.460 0.084 0.000 0.989 33 Y HN 0.325 8.533 8.280 0.226 0.207 0.527 34 A N -1.504 121.425 122.820 0.182 0.000 1.940 34 A HA -0.466 3.884 4.320 0.049 0.000 0.219 34 A C 1.778 179.354 177.584 -0.013 0.000 1.176 34 A CA 3.443 55.567 52.037 0.145 0.000 0.631 34 A CB -1.204 18.100 19.000 0.507 0.000 0.814 34 A HN 0.177 8.436 8.150 0.363 0.109 0.446 35 N N -3.196 115.506 118.700 0.002 0.000 2.084 35 N HA -0.307 4.438 4.740 0.008 0.000 0.190 35 N C 1.822 177.279 175.510 -0.089 0.000 1.030 35 N CA 3.084 56.121 53.050 -0.021 0.000 0.849 35 N CB -0.100 38.383 38.487 -0.008 0.000 1.012 35 N HN -0.462 7.931 8.380 0.037 0.010 0.423 36 D N -1.418 118.888 120.400 -0.157 0.000 2.264 36 D HA -0.177 4.396 4.640 -0.111 0.000 0.208 36 D C 1.388 177.533 176.300 -0.259 0.000 0.966 36 D CA 2.258 56.147 54.000 -0.185 0.000 0.864 36 D CB -0.434 40.256 40.800 -0.183 0.000 0.933 36 D HN -0.580 7.625 8.370 -0.153 0.073 0.499 37 N N -2.726 115.743 118.700 -0.384 0.000 2.409 37 N HA -0.041 4.535 4.740 -0.274 0.000 0.174 37 N C 0.796 176.225 175.510 -0.134 0.000 1.037 37 N CA 0.185 53.039 53.050 -0.326 0.000 0.898 37 N CB 1.526 39.711 38.487 -0.504 0.000 1.010 37 N HN -0.347 7.616 8.380 -0.416 0.168 0.445 38 G N -1.700 107.044 108.800 -0.093 0.000 2.313 38 G HA2 -0.351 3.590 3.960 -0.032 0.000 0.215 38 G HA3 -0.351 3.586 3.960 -0.038 0.000 0.215 38 G C -1.200 173.692 174.900 -0.014 0.000 1.023 38 G CA 0.051 45.127 45.100 -0.040 0.000 0.626 38 G HN 0.263 8.298 8.290 -0.108 0.190 0.503 39 V N 3.534 123.440 119.914 -0.012 0.000 2.387 39 V HA -0.056 4.339 4.120 -0.014 -0.283 0.260 39 V C -1.508 174.603 176.094 0.028 0.000 1.054 39 V CA -0.080 62.216 62.300 -0.006 0.000 0.967 39 V CB -0.370 31.441 31.823 -0.021 0.000 1.036 39 V HN -0.402 7.698 8.190 -0.027 0.074 0.481 40 D N 10.115 130.536 120.400 0.035 0.000 2.505 40 D HA 0.217 4.981 4.640 0.207 0.000 0.250 40 D C -1.686 174.637 176.300 0.037 0.000 1.164 40 D CA -0.818 53.249 54.000 0.111 0.000 0.870 40 D CB 2.023 42.908 40.800 0.141 0.000 1.160 40 D HN -0.336 8.243 8.370 0.013 -0.200 0.549 41 G N 1.046 109.801 108.800 -0.076 0.000 3.085 41 G HA2 0.228 4.178 3.960 -0.016 0.000 0.264 41 G HA3 0.228 4.206 3.960 -0.166 -0.118 0.264 41 G C -1.404 173.409 174.900 -0.146 0.000 1.206 41 G CA -0.502 44.532 45.100 -0.111 0.000 0.809 41 G HN -0.315 7.851 8.290 -0.207 0.000 0.592 42 E N 0.199 120.322 120.200 -0.127 0.000 2.344 42 E HA 0.070 4.488 4.350 0.115 0.000 0.270 42 E C -0.308 176.197 176.600 -0.157 0.000 1.021 42 E CA -0.822 55.559 56.400 -0.031 0.000 0.887 42 E CB 0.402 30.103 29.700 0.001 0.000 0.997 42 E HN 0.414 8.615 8.360 -0.118 0.088 0.429 43 W N 2.356 123.700 121.300 0.074 0.000 2.497 43 W HA 0.560 5.454 4.660 0.116 -0.164 0.359 43 W C 0.809 177.395 176.519 0.112 0.000 1.131 43 W CA -0.761 56.650 57.345 0.110 0.000 1.280 43 W CB 2.384 31.924 29.460 0.133 0.000 1.319 43 W HN 0.166 8.593 8.180 0.412 0.000 0.626 44 T N -0.151 114.656 114.554 0.421 0.000 2.802 44 T HA 0.147 4.640 4.350 0.240 0.000 0.311 44 T C -2.698 172.177 174.700 0.291 0.000 1.405 44 T CA -1.058 61.199 62.100 0.263 0.000 1.016 44 T CB 1.210 70.147 68.868 0.115 0.000 1.352 44 T HN 0.308 8.888 8.240 0.566 0.000 0.498 45 Y N 4.688 124.948 120.300 -0.066 0.000 2.358 45 Y HA 0.260 4.566 4.550 -0.638 -0.138 0.324 45 Y C -2.616 173.101 175.900 -0.306 0.000 1.123 45 Y CA -1.053 56.795 58.100 -0.420 0.000 1.067 45 Y CB 2.876 40.993 38.460 -0.572 0.000 1.230 45 Y HN 0.081 8.420 8.280 0.098 0.000 0.429 46 D N 7.956 127.757 120.400 -0.998 0.000 2.359 46 D HA 0.174 4.453 4.640 -0.602 0.000 0.230 46 D C -1.356 174.187 176.300 -1.260 0.000 1.118 46 D CA -0.946 52.560 54.000 -0.823 0.000 0.844 46 D CB 2.136 42.694 40.800 -0.403 0.000 1.059 46 D HN 0.369 8.244 8.370 -0.824 0.000 0.493 47 D N 7.419 127.220 120.400 -0.998 0.000 2.347 47 D HA -0.078 4.224 4.640 -0.564 0.000 0.213 47 D C 0.368 176.545 176.300 -0.206 0.000 0.985 47 D CA 1.228 54.911 54.000 -0.528 0.000 0.879 47 D CB 0.432 41.172 40.800 -0.102 0.000 0.919 47 D HN 0.466 8.413 8.370 -0.705 0.000 0.526 48 A N -1.928 120.757 122.820 -0.225 0.000 2.016 48 A HA -0.021 4.251 4.320 -0.080 0.000 0.217 48 A C 0.993 178.515 177.584 -0.103 0.000 1.162 48 A CA 2.117 54.080 52.037 -0.123 0.000 0.662 48 A CB 0.040 18.973 19.000 -0.112 0.000 0.812 48 A HN -0.182 7.864 8.150 -0.307 -0.080 0.450 49 T N -7.839 106.632 114.554 -0.138 0.000 3.170 49 T HA 0.100 4.414 4.350 -0.059 0.000 0.288 49 T C -0.512 174.161 174.700 -0.046 0.000 0.992 49 T CA -1.157 60.893 62.100 -0.083 0.000 0.909 49 T CB 1.304 70.124 68.868 -0.079 0.000 1.133 49 T HN -0.103 8.352 8.240 -0.222 -0.348 0.530 50 K N -2.553 117.826 120.400 -0.036 0.000 3.311 50 K HA -0.467 4.177 4.320 0.477 -0.038 0.270 50 K C -1.630 175.141 176.600 0.285 0.000 0.927 50 K CA 0.998 57.423 56.287 0.229 0.000 0.706 50 K CB -3.277 29.263 32.500 0.068 0.000 1.418 50 K HN 0.168 8.233 8.250 -0.118 0.115 0.459 51 T N 0.236 114.822 114.554 0.054 0.000 2.841 51 T HA 0.682 5.368 4.350 0.253 -0.184 0.285 51 T C -1.490 173.232 174.700 0.037 0.000 0.991 51 T CA -0.235 61.927 62.100 0.103 0.000 0.966 51 T CB 2.736 71.607 68.868 0.004 0.000 0.962 51 T HN -0.233 7.872 8.240 -0.226 0.000 0.438 52 F N 6.912 126.971 119.950 0.181 0.000 2.483 52 F HA 0.653 5.527 4.527 0.333 -0.147 0.329 52 F C -0.714 175.122 175.800 0.061 0.000 1.064 52 F CA -1.560 56.565 58.000 0.209 0.000 0.986 52 F CB 3.677 42.776 39.000 0.166 0.000 1.218 52 F HN 1.217 9.680 8.300 0.484 0.128 0.484 53 T N -0.867 113.839 114.554 0.255 0.000 3.172 53 T HA 0.285 4.782 4.350 -0.023 -0.161 0.320 53 T C -2.004 172.576 174.700 -0.201 0.000 1.085 53 T CA -0.589 61.518 62.100 0.012 0.000 1.052 53 T CB 2.596 71.454 68.868 -0.017 0.000 1.107 53 T HN 0.240 8.708 8.240 0.379 0.000 0.458 54 V N 6.223 125.826 119.914 -0.517 0.000 2.417 54 V HA 0.634 4.344 4.120 -1.029 -0.207 0.291 54 V C -2.658 173.136 176.094 -0.500 0.000 1.024 54 V CA -2.165 59.552 62.300 -0.971 0.000 0.861 54 V CB 3.072 33.784 31.823 -1.851 0.000 0.985 54 V HN -0.112 7.937 8.190 -0.383 -0.089 0.436 55 T N 9.762 124.090 114.554 -0.378 0.000 2.809 55 T HA 0.797 5.301 4.350 -0.183 -0.264 0.284 55 T C -1.254 173.351 174.700 -0.158 0.000 0.992 55 T CA -2.419 59.558 62.100 -0.205 0.000 0.957 55 T CB 1.730 70.519 68.868 -0.132 0.000 0.942 55 T HN 0.774 8.656 8.240 -0.415 0.109 0.439 56 E N 0.000 120.130 120.200 -0.116 0.000 0.000 56 E HA 0.000 4.313 4.350 -0.062 0.000 0.000 56 E CA 0.000 56.358 56.400 -0.069 0.000 0.000 56 E CB 0.000 29.667 29.700 -0.055 0.000 0.000 56 E HN 0.000 8.292 8.360 -0.114 0.000 0.000