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_E 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 4.427 4.480 -0.088 0.000 0.227 1 M C 0.000 176.183 176.300 -0.196 0.000 1.140 1 M CA 0.000 55.224 55.300 -0.126 0.000 0.988 1 M CB 0.000 32.490 32.600 -0.183 0.000 1.302 2 Q N -1.315 118.313 119.800 -0.287 0.000 2.375 2 Q HA 0.811 5.327 4.340 -0.009 -0.182 0.271 2 Q C -1.031 174.788 176.000 -0.302 0.000 1.074 2 Q CA -1.225 54.476 55.803 -0.170 0.000 0.808 2 Q CB 3.748 32.482 28.738 -0.007 0.000 1.327 2 Q HN -0.022 8.090 8.270 -0.262 0.000 0.441 3 Y N 0.539 121.001 120.300 0.270 0.000 2.509 3 Y HA 0.385 5.309 4.550 0.327 -0.178 0.341 3 Y C -1.046 175.039 175.900 0.307 0.000 1.038 3 Y CA -2.170 56.157 58.100 0.379 0.000 1.089 3 Y CB 3.242 42.085 38.460 0.638 0.000 1.241 3 Y HN 0.549 9.195 8.280 0.610 0.000 0.468 4 K N 1.566 122.200 120.400 0.390 0.000 2.323 4 K HA 0.686 5.249 4.320 0.117 -0.173 0.259 4 K C -2.064 174.548 176.600 0.019 0.000 0.947 4 K CA -1.893 54.483 56.287 0.149 0.000 0.819 4 K CB 3.653 36.217 32.500 0.105 0.000 1.109 4 K HN 0.836 9.248 8.250 0.449 0.106 0.429 5 L N 7.410 128.446 121.223 -0.312 0.000 2.296 5 L HA 0.637 5.033 4.340 -0.107 -0.120 0.286 5 L C -1.638 175.145 176.870 -0.145 0.000 1.023 5 L CA -2.154 52.473 54.840 -0.356 0.000 0.812 5 L CB 2.342 43.797 42.059 -1.007 0.000 1.223 5 L HN 1.113 8.994 8.230 -0.344 0.143 0.421 6 I N 6.490 127.022 120.570 -0.064 0.000 2.353 6 I HA 0.121 4.271 4.170 -0.033 0.000 0.293 6 I C -1.343 174.739 176.117 -0.058 0.000 0.992 6 I CA -2.383 58.891 61.300 -0.045 0.000 1.268 6 I CB 0.369 38.349 38.000 -0.032 0.000 1.387 6 I HN 0.815 9.007 8.210 -0.030 0.000 0.478 7 L N 6.542 127.748 121.223 -0.029 0.000 2.261 7 L HA 0.100 4.412 4.340 -0.046 0.000 0.289 7 L C -1.229 175.616 176.870 -0.041 0.000 1.059 7 L CA 0.211 55.037 54.840 -0.023 0.000 0.816 7 L CB -0.172 41.906 42.059 0.033 0.000 1.191 7 L HN 0.275 8.496 8.230 -0.014 0.000 0.431 8 N N 3.222 121.875 118.700 -0.079 0.000 2.716 8 N HA 0.213 4.924 4.740 -0.049 0.000 0.253 8 N C -1.798 173.661 175.510 -0.085 0.000 1.170 8 N CA -1.295 51.712 53.050 -0.073 0.000 0.807 8 N CB 0.574 39.011 38.487 -0.083 0.000 1.183 8 N HN -0.418 7.891 8.380 -0.117 0.000 0.524 9 G N 0.839 109.605 108.800 -0.056 0.000 3.257 9 G HA2 0.530 4.449 3.960 -0.068 0.000 0.205 9 G HA3 0.530 4.529 3.960 -0.043 -0.065 0.205 9 G C -0.865 174.015 174.900 -0.033 0.000 1.234 9 G CA -1.196 43.873 45.100 -0.052 0.000 0.918 9 G HN -0.382 7.885 8.290 -0.039 0.000 0.602 10 K N -0.642 119.743 120.400 -0.024 0.000 2.001 10 K HA -0.192 4.117 4.320 -0.018 0.000 0.208 10 K C 1.116 177.709 176.600 -0.012 0.000 1.048 10 K CA 3.052 59.329 56.287 -0.017 0.000 0.932 10 K CB 0.374 32.867 32.500 -0.013 0.000 0.715 10 K HN 0.259 8.786 8.250 -0.024 -0.291 0.437 11 T N -7.096 107.452 114.554 -0.009 0.000 3.009 11 T HA 0.063 4.410 4.350 -0.005 0.000 0.267 11 T C -0.856 173.844 174.700 0.000 0.000 0.942 11 T CA -0.372 61.725 62.100 -0.004 0.000 0.883 11 T CB 0.738 69.604 68.868 -0.002 0.000 1.192 11 T HN -0.254 7.980 8.240 -0.010 0.000 0.524 12 L N 3.581 124.804 121.223 -0.000 0.000 2.283 12 L HA 0.115 4.465 4.340 0.017 0.000 0.287 12 L C -1.797 175.080 176.870 0.011 0.000 1.073 12 L CA 0.009 54.856 54.840 0.012 0.000 0.822 12 L CB 0.139 42.206 42.059 0.014 0.000 1.186 12 L HN -0.045 8.182 8.230 -0.006 0.000 0.436 13 K N 3.699 124.109 120.400 0.017 0.000 2.468 13 K HA 0.594 5.039 4.320 0.007 -0.122 0.252 13 K C -0.757 175.857 176.600 0.023 0.000 0.932 13 K CA -0.867 55.428 56.287 0.012 0.000 0.794 13 K CB 3.163 35.664 32.500 0.001 0.000 1.241 13 K HN 0.007 8.270 8.250 0.021 0.000 0.428 14 G N 2.000 110.814 108.800 0.023 0.000 2.392 14 G HA2 -0.071 3.902 3.960 0.020 0.000 0.260 14 G HA3 -0.071 3.914 3.960 0.041 0.000 0.260 14 G C -2.776 172.136 174.900 0.020 0.000 1.226 14 G CA 0.809 45.925 45.100 0.027 0.000 0.913 14 G HN -0.308 7.991 8.290 0.014 0.000 0.483 15 E N -0.242 119.972 120.200 0.024 0.000 2.336 15 E HA 0.884 5.335 4.350 -0.002 -0.102 0.267 15 E C -0.992 175.616 176.600 0.014 0.000 0.906 15 E CA -2.000 54.407 56.400 0.011 0.000 0.781 15 E CB 4.071 33.779 29.700 0.014 0.000 1.261 15 E HN 0.003 8.382 8.360 0.032 0.000 0.436 16 T N 0.241 114.788 114.554 -0.013 0.000 2.923 16 T HA 0.406 4.777 4.350 0.035 0.000 0.311 16 T C -1.725 173.008 174.700 0.055 0.000 1.183 16 T CA -0.725 61.380 62.100 0.008 0.000 1.020 16 T CB 2.373 71.220 68.868 -0.034 0.000 1.165 16 T HN 0.305 8.524 8.240 -0.036 0.000 0.482 17 T N 3.586 118.273 114.554 0.223 0.000 2.868 17 T HA 0.849 5.622 4.350 0.396 -0.185 0.306 17 T C -1.248 173.694 174.700 0.404 0.000 1.224 17 T CA -1.157 61.144 62.100 0.335 0.000 1.012 17 T CB 3.537 72.512 68.868 0.178 0.000 1.221 17 T HN 0.150 8.506 8.240 0.192 0.000 0.499 18 T N 1.370 116.186 114.554 0.436 0.000 2.889 18 T HA 0.210 4.595 4.350 0.058 0.000 0.315 18 T C -2.481 172.357 174.700 0.231 0.000 1.291 18 T CA -0.707 61.492 62.100 0.166 0.000 1.028 18 T CB 2.137 70.874 68.868 -0.219 0.000 1.235 18 T HN 0.224 8.780 8.240 0.526 0.000 0.491 19 E N 5.971 126.241 120.200 0.117 0.000 2.109 19 E HA 0.475 5.068 4.350 0.150 -0.153 0.278 19 E C -1.362 175.323 176.600 0.142 0.000 0.954 19 E CA -1.380 55.095 56.400 0.125 0.000 0.779 19 E CB 1.242 30.976 29.700 0.057 0.000 1.093 19 E HN 0.227 8.611 8.360 0.040 0.000 0.401 20 A N 6.313 129.305 122.820 0.286 0.000 2.609 20 A HA 0.382 4.772 4.320 0.117 0.000 0.291 20 A C -1.653 176.109 177.584 0.296 0.000 1.096 20 A CA -0.692 51.495 52.037 0.251 0.000 0.684 20 A CB 2.373 21.474 19.000 0.169 0.000 1.282 20 A HN 0.586 8.957 8.150 0.368 0.000 0.412 21 V N -0.805 119.215 119.914 0.176 0.000 2.446 21 V HA -0.085 4.119 4.120 0.139 0.000 0.244 21 V C -1.053 175.177 176.094 0.226 0.000 1.039 21 V CA 2.037 64.430 62.300 0.155 0.000 1.045 21 V CB 0.481 32.353 31.823 0.082 0.000 0.681 21 V HN 0.311 8.567 8.190 0.110 0.000 0.459 22 D N -2.058 118.448 120.400 0.177 0.000 2.299 22 D HA 0.070 4.831 4.640 0.201 0.000 0.243 22 D C 0.185 176.478 176.300 -0.011 0.000 0.982 22 D CA -1.279 52.801 54.000 0.134 0.000 0.924 22 D CB 1.950 42.768 40.800 0.030 0.000 1.238 22 D HN -0.524 7.911 8.370 0.108 0.000 0.484 23 A N 3.060 125.863 122.820 -0.029 0.000 1.872 23 A HA -0.212 3.491 4.320 -1.028 0.000 0.214 23 A C 0.996 178.358 177.584 -0.371 0.000 1.187 23 A CA 3.049 54.861 52.037 -0.375 0.000 0.614 23 A CB -0.097 18.776 19.000 -0.212 0.000 0.826 23 A HN 0.493 8.709 8.150 0.110 0.000 0.442 24 A N -3.368 119.336 122.820 -0.194 0.000 1.940 24 A HA -0.282 4.089 4.320 -0.160 -0.147 0.219 24 A C 1.932 179.381 177.584 -0.225 0.000 1.176 24 A CA 2.843 54.780 52.037 -0.167 0.000 0.631 24 A CB -0.902 18.047 19.000 -0.085 0.000 0.814 24 A HN -0.418 7.936 8.150 -0.106 -0.268 0.446 25 T N -1.589 112.837 114.554 -0.214 0.000 2.915 25 T HA -0.292 3.945 4.350 -0.189 0.000 0.269 25 T C 1.207 175.711 174.700 -0.327 0.000 1.071 25 T CA 3.442 65.413 62.100 -0.215 0.000 1.132 25 T CB -0.214 68.571 68.868 -0.138 0.000 0.878 25 T HN -0.130 8.132 8.240 -0.175 -0.127 0.479 26 A N -0.244 122.295 122.820 -0.469 0.000 1.930 26 A HA -0.194 3.807 4.320 -0.533 0.000 0.217 26 A C 1.271 178.448 177.584 -0.678 0.000 1.175 26 A CA 2.624 54.289 52.037 -0.621 0.000 0.627 26 A CB -0.689 17.751 19.000 -0.933 0.000 0.815 26 A HN -0.737 6.993 8.150 -0.492 0.124 0.443 27 E N -1.543 118.285 120.200 -0.620 0.000 2.150 27 E HA -0.342 3.701 4.350 -0.511 0.000 0.193 27 E C 1.942 178.300 176.600 -0.404 0.000 0.985 27 E CA 3.013 59.085 56.400 -0.547 0.000 0.814 27 E CB -0.526 28.888 29.700 -0.477 0.000 0.752 27 E HN -0.259 7.739 8.360 -0.578 0.016 0.466 28 K N -0.664 119.523 120.400 -0.355 0.000 2.074 28 K HA -0.291 3.882 4.320 -0.246 0.000 0.209 28 K C 2.566 179.008 176.600 -0.264 0.000 1.048 28 K CA 3.186 59.310 56.287 -0.272 0.000 0.926 28 K CB -0.335 32.031 32.500 -0.223 0.000 0.713 28 K HN -0.595 7.317 8.250 -0.358 0.124 0.444 29 V N -0.819 118.872 119.914 -0.373 0.000 2.283 29 V HA -0.358 3.628 4.120 -0.224 0.000 0.243 29 V C 2.119 178.066 176.094 -0.244 0.000 1.039 29 V CA 3.309 65.387 62.300 -0.370 0.000 1.016 29 V CB -0.578 30.886 31.823 -0.599 0.000 0.650 29 V HN -0.783 7.125 8.190 -0.463 0.005 0.449 30 F N -0.740 119.113 119.950 -0.163 0.000 2.134 30 F HA -0.395 4.170 4.527 0.062 0.000 0.299 30 F C 2.483 178.313 175.800 0.050 0.000 1.097 30 F CA 3.759 61.741 58.000 -0.030 0.000 1.264 30 F CB -1.115 37.803 39.000 -0.136 0.000 1.001 30 F HN -0.640 7.218 8.300 -0.737 0.000 0.479 31 K N -2.042 118.289 120.400 -0.115 0.000 2.103 31 K HA -0.376 3.672 4.320 -0.453 0.000 0.204 31 K C 2.175 178.724 176.600 -0.085 0.000 1.052 31 K CA 3.468 59.534 56.287 -0.369 0.000 0.945 31 K CB -0.251 31.821 32.500 -0.713 0.000 0.722 31 K HN 0.693 8.684 8.250 -0.217 0.129 0.443 32 Q N -0.691 119.074 119.800 -0.059 0.000 2.172 32 Q HA -0.277 4.039 4.340 -0.039 0.000 0.200 32 Q C 1.917 177.953 176.000 0.060 0.000 0.964 32 Q CA 2.753 58.545 55.803 -0.019 0.000 0.855 32 Q CB 0.255 28.964 28.738 -0.048 0.000 0.918 32 Q HN -0.569 7.641 8.270 -0.100 0.000 0.444 33 Y N 1.196 121.499 120.300 0.005 0.000 2.242 33 Y HA -0.177 4.581 4.550 0.024 -0.193 0.291 33 Y C 1.066 177.033 175.900 0.111 0.000 1.137 33 Y CA 2.514 60.647 58.100 0.054 0.000 1.181 33 Y CB -0.017 38.493 38.460 0.083 0.000 0.989 33 Y HN 0.278 8.490 8.280 0.231 0.207 0.527 34 A N -1.521 121.398 122.820 0.165 0.000 1.940 34 A HA -0.469 3.872 4.320 0.034 0.000 0.219 34 A C 1.777 179.345 177.584 -0.026 0.000 1.176 34 A CA 3.413 55.526 52.037 0.128 0.000 0.631 34 A CB -1.199 18.089 19.000 0.481 0.000 0.814 34 A HN 0.142 8.396 8.150 0.351 0.107 0.446 35 N N -3.164 115.530 118.700 -0.010 0.000 2.084 35 N HA -0.310 4.431 4.740 0.001 0.000 0.190 35 N C 1.811 177.264 175.510 -0.097 0.000 1.030 35 N CA 3.110 56.143 53.050 -0.029 0.000 0.849 35 N CB -0.088 38.389 38.487 -0.016 0.000 1.012 35 N HN -0.462 7.923 8.380 0.024 0.010 0.423 36 D N -1.457 118.842 120.400 -0.168 0.000 2.264 36 D HA -0.176 4.394 4.640 -0.117 0.000 0.208 36 D C 1.371 177.511 176.300 -0.267 0.000 0.966 36 D CA 2.258 56.141 54.000 -0.195 0.000 0.864 36 D CB -0.438 40.245 40.800 -0.195 0.000 0.933 36 D HN -0.586 7.608 8.370 -0.169 0.075 0.499 37 N N -2.713 115.750 118.700 -0.394 0.000 2.409 37 N HA -0.041 4.538 4.740 -0.269 0.000 0.174 37 N C 0.788 176.218 175.510 -0.132 0.000 1.037 37 N CA 0.189 53.045 53.050 -0.324 0.000 0.898 37 N CB 1.542 39.736 38.487 -0.489 0.000 1.010 37 N HN -0.378 7.574 8.380 -0.433 0.168 0.445 38 G N -1.700 107.044 108.800 -0.093 0.000 2.313 38 G HA2 -0.351 3.591 3.960 -0.031 0.000 0.215 38 G HA3 -0.351 3.588 3.960 -0.036 0.000 0.215 38 G C -1.201 173.693 174.900 -0.011 0.000 1.023 38 G CA 0.051 45.128 45.100 -0.039 0.000 0.626 38 G HN 0.268 8.303 8.290 -0.110 0.189 0.503 39 V N 3.541 123.450 119.914 -0.007 0.000 2.387 39 V HA -0.055 4.346 4.120 -0.005 -0.284 0.260 39 V C -1.506 174.614 176.094 0.043 0.000 1.054 39 V CA -0.076 62.226 62.300 0.002 0.000 0.967 39 V CB -0.380 31.435 31.823 -0.013 0.000 1.036 39 V HN -0.399 7.704 8.190 -0.023 0.073 0.481 40 D N 10.114 130.546 120.400 0.053 0.000 2.505 40 D HA 0.217 5.007 4.640 0.250 0.000 0.250 40 D C -1.686 174.658 176.300 0.074 0.000 1.164 40 D CA -0.818 53.267 54.000 0.140 0.000 0.870 40 D CB 2.036 42.928 40.800 0.153 0.000 1.160 40 D HN -0.335 8.252 8.370 0.027 -0.200 0.549 41 G N 1.114 109.904 108.800 -0.015 0.000 3.085 41 G HA2 0.244 4.212 3.960 0.014 0.000 0.264 41 G HA3 0.244 4.240 3.960 -0.137 -0.119 0.264 41 G C -1.703 173.142 174.900 -0.091 0.000 1.206 41 G CA -0.460 44.598 45.100 -0.069 0.000 0.809 41 G HN -0.311 7.912 8.290 -0.111 0.000 0.592 42 E N -0.727 119.413 120.200 -0.101 0.000 2.360 42 E HA 0.095 4.534 4.350 0.149 0.000 0.269 42 E C -0.147 176.361 176.600 -0.154 0.000 1.022 42 E CA -0.759 55.636 56.400 -0.008 0.000 0.887 42 E CB 0.616 30.322 29.700 0.011 0.000 0.990 42 E HN 0.368 8.578 8.360 -0.101 0.089 0.426 43 W N 1.606 122.949 121.300 0.072 0.000 2.576 43 W HA 0.613 5.502 4.660 0.114 -0.161 0.360 43 W C 0.789 177.373 176.519 0.108 0.000 1.109 43 W CA -0.856 56.553 57.345 0.107 0.000 1.237 43 W CB 2.628 32.165 29.460 0.129 0.000 1.369 43 W HN 0.104 8.538 8.180 0.423 0.000 0.609 44 T N -0.015 114.780 114.554 0.402 0.000 2.802 44 T HA 0.151 4.641 4.350 0.233 0.000 0.311 44 T C -2.702 172.168 174.700 0.283 0.000 1.405 44 T CA -1.026 61.225 62.100 0.253 0.000 1.016 44 T CB 1.204 70.136 68.868 0.105 0.000 1.352 44 T HN 0.333 8.890 8.240 0.528 0.000 0.498 45 Y N 4.755 125.013 120.300 -0.070 0.000 2.358 45 Y HA 0.249 4.549 4.550 -0.642 -0.135 0.324 45 Y C -2.639 173.075 175.900 -0.309 0.000 1.123 45 Y CA -1.050 56.796 58.100 -0.424 0.000 1.067 45 Y CB 2.773 40.890 38.460 -0.572 0.000 1.230 45 Y HN 0.085 8.420 8.280 0.092 0.000 0.429 46 D N 8.067 127.887 120.400 -0.967 0.000 2.359 46 D HA 0.163 4.445 4.640 -0.597 0.000 0.230 46 D C -1.345 174.209 176.300 -1.243 0.000 1.118 46 D CA -0.865 52.651 54.000 -0.807 0.000 0.844 46 D CB 2.088 42.651 40.800 -0.396 0.000 1.059 46 D HN 0.405 8.310 8.370 -0.774 0.000 0.493 47 D N 7.434 127.231 120.400 -1.004 0.000 2.355 47 D HA -0.076 4.208 4.640 -0.592 0.000 0.218 47 D C 0.338 176.509 176.300 -0.214 0.000 1.004 47 D CA 1.173 54.843 54.000 -0.549 0.000 0.880 47 D CB 0.425 41.150 40.800 -0.125 0.000 0.911 47 D HN 0.446 8.387 8.370 -0.714 0.000 0.528 48 A N -1.911 120.772 122.820 -0.229 0.000 2.016 48 A HA -0.025 4.245 4.320 -0.083 0.000 0.217 48 A C 0.997 178.519 177.584 -0.104 0.000 1.162 48 A CA 2.118 54.080 52.037 -0.126 0.000 0.662 48 A CB 0.040 18.972 19.000 -0.114 0.000 0.812 48 A HN -0.170 7.875 8.150 -0.311 -0.081 0.450 49 T N -7.851 106.620 114.554 -0.137 0.000 3.170 49 T HA 0.100 4.416 4.350 -0.058 0.000 0.288 49 T C -0.512 174.162 174.700 -0.043 0.000 0.992 49 T CA -1.159 60.892 62.100 -0.081 0.000 0.909 49 T CB 1.300 70.122 68.868 -0.077 0.000 1.133 49 T HN -0.104 8.354 8.240 -0.220 -0.351 0.530 50 K N -2.598 117.781 120.400 -0.035 0.000 3.311 50 K HA -0.468 4.167 4.320 0.462 -0.038 0.270 50 K C -1.627 175.148 176.600 0.292 0.000 0.927 50 K CA 1.005 57.427 56.287 0.226 0.000 0.706 50 K CB -3.281 29.262 32.500 0.071 0.000 1.418 50 K HN 0.169 8.232 8.250 -0.119 0.116 0.459 51 T N 0.215 114.808 114.554 0.065 0.000 2.841 51 T HA 0.685 5.375 4.350 0.263 -0.183 0.285 51 T C -1.509 173.218 174.700 0.045 0.000 0.991 51 T CA -0.233 61.934 62.100 0.112 0.000 0.966 51 T CB 2.750 71.623 68.868 0.009 0.000 0.962 51 T HN -0.213 7.900 8.240 -0.211 0.000 0.438 52 F N 6.837 126.894 119.950 0.178 0.000 2.483 52 F HA 0.624 5.488 4.527 0.324 -0.142 0.329 52 F C -0.732 175.089 175.800 0.036 0.000 1.064 52 F CA -1.544 56.574 58.000 0.196 0.000 0.986 52 F CB 3.661 42.755 39.000 0.156 0.000 1.218 52 F HN 1.212 9.679 8.300 0.490 0.127 0.484 53 T N -0.875 113.808 114.554 0.215 0.000 3.172 53 T HA 0.282 4.759 4.350 -0.054 -0.160 0.320 53 T C -2.020 172.531 174.700 -0.247 0.000 1.085 53 T CA -0.593 61.494 62.100 -0.023 0.000 1.052 53 T CB 2.591 71.437 68.868 -0.036 0.000 1.107 53 T HN 0.232 8.672 8.240 0.334 0.000 0.458 54 V N 6.130 125.718 119.914 -0.543 0.000 2.384 54 V HA 0.695 4.381 4.120 -1.073 -0.210 0.287 54 V C -2.651 173.144 176.094 -0.497 0.000 1.020 54 V CA -2.195 59.519 62.300 -0.976 0.000 0.850 54 V CB 3.054 33.822 31.823 -1.757 0.000 0.987 54 V HN -0.125 7.915 8.190 -0.401 -0.091 0.436 55 T N 9.775 124.102 114.554 -0.378 0.000 2.809 55 T HA 0.798 5.305 4.350 -0.179 -0.264 0.284 55 T C -1.257 173.353 174.700 -0.150 0.000 0.992 55 T CA -2.413 59.566 62.100 -0.202 0.000 0.957 55 T CB 1.747 70.536 68.868 -0.132 0.000 0.942 55 T HN 0.787 8.666 8.240 -0.421 0.107 0.439 56 E N 0.000 120.136 120.200 -0.106 0.000 0.000 56 E HA 0.000 4.320 4.350 -0.050 0.000 0.000 56 E CA 0.000 56.364 56.400 -0.059 0.000 0.000 56 E CB 0.000 29.674 29.700 -0.043 0.000 0.000 56 E HN 0.000 8.297 8.360 -0.106 0.000 0.000