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 2rmm_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQYKLILNGK TLKGETTTEA VDAATAEKVF KQYFNDNGVD 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 4.469 4.480 -0.018 0.000 0.227 1 M C 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.557 32.600 -0.071 0.000 1.302 2 Q N 4.880 124.625 119.800 -0.092 0.000 2.313 2 Q HA 0.122 4.687 4.340 0.099 -0.166 0.266 2 Q C -1.026 174.873 176.000 -0.168 0.000 0.989 2 Q CA 0.757 56.545 55.803 -0.025 0.000 0.890 2 Q CB 0.615 29.350 28.738 -0.004 0.000 1.200 2 Q HN 0.214 8.419 8.270 -0.108 0.000 0.396 3 Y N 4.815 125.240 120.300 0.210 0.000 2.562 3 Y HA 0.493 5.398 4.550 0.335 -0.155 0.343 3 Y C -1.028 175.174 175.900 0.503 0.000 1.025 3 Y CA -1.555 56.770 58.100 0.375 0.000 1.082 3 Y CB 3.744 42.491 38.460 0.478 0.000 1.264 3 Y HN 0.726 9.238 8.280 0.386 0.000 0.478 4 K N -0.221 120.592 120.400 0.688 0.000 2.482 4 K HA 0.721 5.412 4.320 0.401 -0.131 0.257 4 K C -2.630 173.975 176.600 0.007 0.000 0.969 4 K CA -1.848 54.654 56.287 0.357 0.000 0.842 4 K CB 4.888 37.489 32.500 0.169 0.000 1.359 4 K HN 0.462 9.142 8.250 0.717 0.000 0.441 5 L N 2.745 123.702 121.223 -0.444 0.000 2.408 5 L HA 0.656 4.893 4.340 -0.475 -0.182 0.268 5 L C -2.436 174.179 176.870 -0.425 0.000 0.986 5 L CA -1.478 52.944 54.840 -0.697 0.000 0.820 5 L CB 4.040 45.200 42.059 -1.498 0.000 1.303 5 L HN 0.844 8.803 8.230 -0.283 0.101 0.411 6 I N 4.470 124.820 120.570 -0.367 0.000 2.406 6 I HA 0.293 4.419 4.170 -0.271 -0.118 0.290 6 I C -2.358 173.524 176.117 -0.391 0.000 0.999 6 I CA -1.153 59.966 61.300 -0.302 0.000 1.124 6 I CB 2.762 40.646 38.000 -0.194 0.000 1.289 6 I HN 0.720 8.728 8.210 -0.338 0.000 0.441 7 L N 7.753 128.751 121.223 -0.375 0.000 2.298 7 L HA 0.506 4.679 4.340 -0.457 -0.106 0.284 7 L C -2.396 174.335 176.870 -0.230 0.000 1.013 7 L CA -1.370 53.239 54.840 -0.386 0.000 0.824 7 L CB 2.538 44.323 42.059 -0.456 0.000 1.221 7 L HN 0.788 8.717 8.230 -0.318 0.110 0.418 8 N N 6.129 124.707 118.700 -0.204 0.000 2.342 8 N HA 0.431 5.106 4.740 -0.109 0.000 0.293 8 N C -1.558 173.890 175.510 -0.104 0.000 1.026 8 N CA -0.787 52.184 53.050 -0.131 0.000 0.857 8 N CB 3.253 41.671 38.487 -0.116 0.000 1.256 8 N HN 0.146 8.377 8.380 -0.248 0.000 0.484 9 G N -0.410 108.350 108.800 -0.068 0.000 2.428 9 G HA2 0.085 4.032 3.960 -0.038 0.000 0.304 9 G HA3 0.085 4.077 3.960 -0.038 -0.055 0.304 9 G C -1.984 172.902 174.900 -0.024 0.000 1.303 9 G CA 0.383 45.458 45.100 -0.041 0.000 0.825 9 G HN 0.032 8.284 8.290 -0.063 0.000 0.484 10 K N -2.119 118.275 120.400 -0.010 0.000 2.380 10 K HA 0.392 4.708 4.320 -0.007 0.000 0.198 10 K C 0.990 177.592 176.600 0.004 0.000 1.070 10 K CA 0.128 56.413 56.287 -0.003 0.000 1.040 10 K CB 0.864 33.364 32.500 -0.001 0.000 0.903 10 K HN 0.409 9.072 8.250 -0.006 -0.417 0.549 11 T N -1.095 113.465 114.554 0.010 0.000 2.978 11 T HA 0.028 4.388 4.350 0.017 0.000 0.248 11 T C -0.818 173.897 174.700 0.025 0.000 1.018 11 T CA 1.472 63.584 62.100 0.019 0.000 1.026 11 T CB 1.309 70.193 68.868 0.027 0.000 1.032 11 T HN -0.303 7.942 8.240 0.009 0.000 0.485 12 L N 0.681 121.918 121.223 0.023 0.000 2.505 12 L HA 0.289 4.645 4.340 0.027 0.000 0.259 12 L C -2.571 174.298 176.870 -0.003 0.000 0.952 12 L CA 0.225 55.082 54.840 0.028 0.000 0.840 12 L CB 3.034 45.134 42.059 0.069 0.000 1.358 12 L HN -0.565 7.674 8.230 0.013 0.000 0.409 13 K N 1.387 121.781 120.400 -0.011 0.000 2.435 13 K HA 0.582 4.997 4.320 -0.075 -0.140 0.251 13 K C -0.918 175.657 176.600 -0.042 0.000 0.954 13 K CA -1.626 54.634 56.287 -0.044 0.000 0.820 13 K CB 2.953 35.429 32.500 -0.040 0.000 1.292 13 K HN -0.059 8.194 8.250 0.005 0.000 0.436 14 G N 1.154 109.905 108.800 -0.083 0.000 2.321 14 G HA2 0.163 4.097 3.960 -0.042 0.000 0.296 14 G HA3 0.163 4.100 3.960 -0.038 0.000 0.296 14 G C -2.857 171.968 174.900 -0.125 0.000 1.287 14 G CA 0.501 45.559 45.100 -0.071 0.000 0.846 14 G HN 0.269 8.487 8.290 -0.119 0.000 0.508 15 E N -0.437 119.709 120.200 -0.090 0.000 2.321 15 E HA 0.887 5.304 4.350 -0.186 -0.178 0.278 15 E C -1.294 175.277 176.600 -0.047 0.000 0.902 15 E CA -1.190 55.145 56.400 -0.108 0.000 0.758 15 E CB 4.246 33.904 29.700 -0.069 0.000 1.213 15 E HN 0.116 8.453 8.360 -0.038 0.000 0.426 16 T N 1.556 116.069 114.554 -0.068 0.000 2.865 16 T HA 0.463 4.863 4.350 0.083 0.000 0.294 16 T C -1.751 173.024 174.700 0.125 0.000 1.119 16 T CA -1.974 60.161 62.100 0.058 0.000 1.007 16 T CB 2.519 71.493 68.868 0.178 0.000 1.225 16 T HN 0.944 8.967 8.240 -0.180 0.109 0.515 17 T N 3.108 117.815 114.554 0.255 0.000 2.923 17 T HA 0.664 5.437 4.350 0.471 -0.140 0.311 17 T C -1.250 173.621 174.700 0.285 0.000 1.183 17 T CA -0.338 61.956 62.100 0.324 0.000 1.020 17 T CB 3.142 72.117 68.868 0.177 0.000 1.165 17 T HN 0.143 8.504 8.240 0.202 0.000 0.482 18 T N 2.449 117.162 114.554 0.266 0.000 2.841 18 T HA 0.358 4.720 4.350 0.021 0.000 0.296 18 T C -2.634 172.132 174.700 0.110 0.000 1.166 18 T CA -1.553 60.574 62.100 0.045 0.000 1.007 18 T CB 1.372 70.061 68.868 -0.298 0.000 1.253 18 T HN 0.788 9.274 8.240 0.411 0.000 0.511 19 E N 3.892 124.130 120.200 0.062 0.000 2.220 19 E HA 0.548 5.196 4.350 0.189 -0.184 0.256 19 E C -1.792 174.859 176.600 0.085 0.000 0.881 19 E CA -1.270 55.196 56.400 0.110 0.000 0.766 19 E CB 1.641 31.383 29.700 0.070 0.000 1.187 19 E HN 0.228 8.588 8.360 0.001 0.000 0.419 20 A N 5.905 128.827 122.820 0.171 0.000 2.485 20 A HA 0.327 4.652 4.320 0.008 0.000 0.292 20 A C -1.608 176.061 177.584 0.142 0.000 1.147 20 A CA -1.446 50.634 52.037 0.072 0.000 0.750 20 A CB 2.614 21.555 19.000 -0.099 0.000 1.331 20 A HN 0.163 8.533 8.150 0.367 0.000 0.419 21 V N -1.468 118.478 119.914 0.053 0.000 2.453 21 V HA -0.162 4.012 4.120 0.090 0.000 0.247 21 V C -0.714 175.443 176.094 0.104 0.000 1.048 21 V CA 2.176 64.517 62.300 0.068 0.000 1.049 21 V CB 0.446 32.282 31.823 0.022 0.000 0.672 21 V HN 0.299 8.484 8.190 -0.007 0.000 0.457 22 D N -6.021 114.394 120.400 0.025 0.000 2.639 22 D HA 0.197 4.969 4.640 0.219 0.000 0.271 22 D C -0.731 175.375 176.300 -0.323 0.000 1.254 22 D CA -0.629 53.383 54.000 0.019 0.000 0.810 22 D CB 2.307 43.112 40.800 0.009 0.000 1.351 22 D HN -0.666 7.656 8.370 -0.080 0.000 0.427 23 A N 0.145 122.804 122.820 -0.267 0.000 2.032 23 A HA -0.247 3.522 4.320 -0.918 0.000 0.221 23 A C 1.133 178.566 177.584 -0.253 0.000 1.165 23 A CA 3.131 54.937 52.037 -0.385 0.000 0.645 23 A CB -0.129 18.814 19.000 -0.095 0.000 0.807 23 A HN 0.460 8.651 8.150 0.068 0.000 0.453 24 A N -3.197 119.511 122.820 -0.186 0.000 1.929 24 A HA -0.195 4.036 4.320 -0.149 0.000 0.216 24 A C 1.922 179.379 177.584 -0.211 0.000 1.176 24 A CA 2.787 54.727 52.037 -0.162 0.000 0.628 24 A CB -0.624 18.315 19.000 -0.102 0.000 0.816 24 A HN -0.420 7.797 8.150 -0.148 -0.156 0.444 25 T N 1.931 116.350 114.554 -0.225 0.000 2.812 25 T HA -0.376 3.862 4.350 -0.187 0.000 0.264 25 T C 1.658 176.155 174.700 -0.338 0.000 1.042 25 T CA 4.272 66.234 62.100 -0.228 0.000 1.140 25 T CB -0.133 68.635 68.868 -0.167 0.000 0.870 25 T HN -0.611 7.504 8.240 -0.208 0.000 0.445 26 A N 0.860 123.390 122.820 -0.483 0.000 1.933 26 A HA -0.341 3.575 4.320 -0.674 0.000 0.218 26 A C 1.288 178.469 177.584 -0.672 0.000 1.175 26 A CA 3.437 55.090 52.037 -0.640 0.000 0.628 26 A CB -1.121 17.442 19.000 -0.728 0.000 0.814 26 A HN 0.131 7.961 8.150 -0.533 0.000 0.444 27 E N -1.691 118.167 120.200 -0.571 0.000 2.110 27 E HA -0.344 3.546 4.350 -0.767 0.000 0.193 27 E C 2.088 178.476 176.600 -0.352 0.000 0.988 27 E CA 3.036 59.082 56.400 -0.590 0.000 0.804 27 E CB -0.254 29.163 29.700 -0.471 0.000 0.745 27 E HN -0.345 7.688 8.360 -0.459 0.052 0.458 28 K N -0.635 119.590 120.400 -0.291 0.000 2.057 28 K HA -0.273 3.932 4.320 -0.192 0.000 0.206 28 K C 2.668 179.181 176.600 -0.145 0.000 1.050 28 K CA 3.085 59.252 56.287 -0.200 0.000 0.935 28 K CB -0.131 32.269 32.500 -0.167 0.000 0.715 28 K HN -0.552 7.374 8.250 -0.309 0.139 0.439 29 V N -0.077 119.708 119.914 -0.214 0.000 2.255 29 V HA -0.482 3.625 4.120 -0.021 0.000 0.247 29 V C 1.992 178.088 176.094 0.003 0.000 1.051 29 V CA 4.551 66.754 62.300 -0.162 0.000 1.018 29 V CB -0.295 31.308 31.823 -0.368 0.000 0.641 29 V HN 0.152 8.166 8.190 -0.292 0.000 0.445 30 F N -1.971 117.997 119.950 0.029 0.000 2.171 30 F HA -0.354 4.359 4.527 0.311 0.000 0.300 30 F C 2.486 178.536 175.800 0.416 0.000 1.090 30 F CA 2.735 60.883 58.000 0.246 0.000 1.293 30 F CB -1.255 37.856 39.000 0.186 0.000 1.013 30 F HN -0.056 7.897 8.300 -0.578 0.000 0.486 31 K N -2.426 118.143 120.400 0.282 0.000 2.288 31 K HA -0.291 4.192 4.320 0.273 0.000 0.201 31 K C 2.109 178.782 176.600 0.121 0.000 1.048 31 K CA 2.412 58.760 56.287 0.100 0.000 0.956 31 K CB -0.499 31.843 32.500 -0.263 0.000 0.746 31 K HN -0.085 8.191 8.250 0.095 0.031 0.461 32 Q N -1.012 118.864 119.800 0.127 0.000 2.083 32 Q HA -0.251 4.097 4.340 0.013 0.000 0.198 32 Q C 2.980 179.012 176.000 0.053 0.000 0.969 32 Q CA 2.872 58.721 55.803 0.078 0.000 0.838 32 Q CB 0.166 28.949 28.738 0.075 0.000 0.900 32 Q HN -0.605 7.636 8.270 0.139 0.113 0.436 33 Y N -1.918 118.333 120.300 -0.082 0.000 2.220 33 Y HA -0.216 4.150 4.550 -0.306 0.000 0.291 33 Y C 1.335 176.906 175.900 -0.548 0.000 1.129 33 Y CA 2.783 60.664 58.100 -0.365 0.000 1.161 33 Y CB 0.603 38.760 38.460 -0.505 0.000 0.997 33 Y HN -0.587 8.018 8.280 0.543 0.000 0.522 34 F N -5.793 114.366 119.950 0.347 0.000 2.850 34 F HA 0.161 4.819 4.527 0.220 0.000 0.306 34 F C -0.892 175.103 175.800 0.325 0.000 1.162 34 F CA -0.774 57.411 58.000 0.308 0.000 1.327 34 F CB -1.272 37.907 39.000 0.297 0.000 0.953 34 F HN -0.411 8.085 8.300 0.327 0.000 0.507 35 N N -0.015 118.844 118.700 0.265 0.000 2.104 35 N HA -0.320 4.577 4.740 0.166 -0.057 0.190 35 N C 0.117 175.737 175.510 0.184 0.000 1.024 35 N CA 3.193 56.348 53.050 0.175 0.000 0.853 35 N CB 0.516 39.041 38.487 0.064 0.000 1.008 35 N HN -0.215 8.183 8.380 0.156 0.075 0.424 36 D N -4.499 116.003 120.400 0.170 0.000 2.474 36 D HA -0.031 4.714 4.640 0.175 0.000 0.108 36 D C -1.160 175.224 176.300 0.139 0.000 1.491 36 D CA 0.629 54.716 54.000 0.146 0.000 1.401 36 D CB 1.177 42.030 40.800 0.088 0.000 2.273 36 D HN 0.086 8.549 8.370 0.154 0.000 0.229 37 N N -0.476 118.283 118.700 0.098 0.000 2.678 37 N HA -0.374 4.399 4.740 0.055 0.000 0.249 37 N C 0.403 175.959 175.510 0.077 0.000 1.119 37 N CA 1.090 54.191 53.050 0.084 0.000 0.718 37 N CB -1.466 37.088 38.487 0.111 0.000 1.060 37 N HN 0.307 8.730 8.380 0.071 0.000 0.552 38 G N -5.122 103.719 108.800 0.069 0.000 2.205 38 G HA2 -0.362 3.682 3.960 0.053 0.000 0.269 38 G HA3 -0.362 3.627 3.960 0.047 0.000 0.269 38 G C 0.279 175.216 174.900 0.062 0.000 0.977 38 G CA 0.994 46.129 45.100 0.057 0.000 0.652 38 G HN 0.107 8.653 8.290 0.069 -0.214 0.539 39 V N 1.370 121.333 119.914 0.081 0.000 2.283 39 V HA -0.267 3.881 4.120 0.047 0.000 0.243 39 V C 1.103 177.243 176.094 0.076 0.000 1.039 39 V CA 2.142 64.484 62.300 0.070 0.000 1.016 39 V CB 0.212 32.083 31.823 0.079 0.000 0.650 39 V HN -0.339 7.727 8.190 0.102 0.185 0.449 40 D N -1.605 118.865 120.400 0.116 0.000 2.713 40 D HA -0.387 4.367 4.640 0.189 0.000 0.231 40 D C -0.309 176.071 176.300 0.133 0.000 1.173 40 D CA 0.989 55.072 54.000 0.137 0.000 0.628 40 D CB -0.514 40.346 40.800 0.099 0.000 1.033 40 D HN -0.572 7.879 8.370 0.136 0.000 0.419 41 G N -3.161 105.709 108.800 0.117 0.000 2.599 41 G HA2 -0.081 3.914 3.960 0.046 0.000 0.264 41 G HA3 -0.081 3.917 3.960 -0.031 -0.057 0.264 41 G C -1.193 173.785 174.900 0.130 0.000 1.200 41 G CA -0.860 44.273 45.100 0.055 0.000 0.896 41 G HN -0.434 7.912 8.290 0.117 0.014 0.536 42 E N -0.602 119.646 120.200 0.080 0.000 2.360 42 E HA 0.006 4.496 4.350 0.233 0.000 0.269 42 E C -0.357 176.309 176.600 0.109 0.000 1.022 42 E CA -0.134 56.351 56.400 0.142 0.000 0.887 42 E CB 1.380 31.129 29.700 0.083 0.000 0.990 42 E HN -0.131 8.243 8.360 0.023 0.000 0.426 43 W N 3.106 124.443 121.300 0.061 0.000 2.496 43 W HA 0.472 5.330 4.660 0.089 -0.145 0.327 43 W C 0.136 176.725 176.519 0.117 0.000 1.086 43 W CA -1.072 56.331 57.345 0.096 0.000 1.222 43 W CB 1.656 31.184 29.460 0.115 0.000 1.304 43 W HN 0.236 8.701 8.180 0.474 0.000 0.547 44 T N 3.113 117.852 114.554 0.308 0.000 2.903 44 T HA 0.257 4.747 4.350 0.234 0.000 0.299 44 T C -2.478 172.402 174.700 0.301 0.000 1.093 44 T CA -0.666 61.573 62.100 0.232 0.000 1.002 44 T CB 2.553 71.476 68.868 0.092 0.000 1.127 44 T HN 0.486 8.885 8.240 0.265 0.000 0.488 45 Y N 3.845 124.160 120.300 0.026 0.000 2.470 45 Y HA 0.470 5.010 4.550 -0.285 -0.161 0.341 45 Y C -2.082 173.725 175.900 -0.156 0.000 1.021 45 Y CA -1.174 56.812 58.100 -0.190 0.000 1.025 45 Y CB 3.850 42.111 38.460 -0.331 0.000 1.266 45 Y HN 0.156 8.560 8.280 0.205 0.000 0.448 46 D N 7.694 127.604 120.400 -0.816 0.000 2.440 46 D HA 0.290 4.627 4.640 -0.506 0.000 0.239 46 D C -1.005 174.669 176.300 -1.044 0.000 1.084 46 D CA -0.119 53.461 54.000 -0.700 0.000 0.843 46 D CB 2.446 43.031 40.800 -0.358 0.000 1.097 46 D HN 0.498 8.384 8.370 -0.806 0.000 0.531 47 D N 5.197 125.077 120.400 -0.867 0.000 2.183 47 D HA -0.267 3.975 4.640 -0.663 0.000 0.203 47 D C 1.261 177.415 176.300 -0.242 0.000 0.969 47 D CA 3.046 56.735 54.000 -0.518 0.000 0.842 47 D CB 0.215 40.943 40.800 -0.119 0.000 0.957 47 D HN 0.429 8.462 8.370 -0.561 0.000 0.484 48 A N -2.440 120.256 122.820 -0.207 0.000 2.186 48 A HA -0.132 4.131 4.320 -0.094 0.000 0.219 48 A C 0.572 178.080 177.584 -0.128 0.000 1.159 48 A CA 2.215 54.173 52.037 -0.131 0.000 0.680 48 A CB -0.584 18.349 19.000 -0.111 0.000 0.787 48 A HN 0.174 8.197 8.150 -0.211 0.000 0.467 49 T N -4.094 110.357 114.554 -0.171 0.000 3.170 49 T HA 0.066 4.356 4.350 -0.100 0.000 0.288 49 T C -0.605 174.022 174.700 -0.121 0.000 0.992 49 T CA -1.408 60.612 62.100 -0.133 0.000 0.909 49 T CB 0.242 69.039 68.868 -0.118 0.000 1.133 49 T HN -0.608 7.337 8.240 -0.242 0.150 0.530 50 K N 0.195 120.512 120.400 -0.139 0.000 3.078 50 K HA -0.430 3.959 4.320 0.116 0.000 0.261 50 K C -1.823 174.892 176.600 0.191 0.000 0.947 50 K CA 1.276 57.575 56.287 0.020 0.000 0.702 50 K CB -2.950 29.460 32.500 -0.150 0.000 1.318 50 K HN 0.214 8.242 8.250 -0.166 0.122 0.473 51 T N -0.619 113.908 114.554 -0.046 0.000 2.861 51 T HA 0.527 5.206 4.350 0.263 -0.171 0.287 51 T C -1.657 173.028 174.700 -0.025 0.000 1.003 51 T CA -0.161 61.969 62.100 0.051 0.000 0.977 51 T CB 2.695 71.546 68.868 -0.029 0.000 0.996 51 T HN -0.257 7.765 8.240 -0.350 0.007 0.448 52 F N 5.200 125.285 119.950 0.224 0.000 2.425 52 F HA 0.509 5.398 4.527 0.345 -0.155 0.331 52 F C -0.163 175.576 175.800 -0.102 0.000 1.085 52 F CA -1.248 56.861 58.000 0.182 0.000 1.028 52 F CB 2.856 41.972 39.000 0.194 0.000 1.177 52 F HN 0.838 9.254 8.300 0.365 0.103 0.487 53 T N 4.043 118.623 114.554 0.045 0.000 2.881 53 T HA 0.434 4.813 4.350 -0.222 -0.161 0.290 53 T C -1.415 173.118 174.700 -0.280 0.000 1.000 53 T CA -0.233 61.779 62.100 -0.147 0.000 0.978 53 T CB 2.092 70.900 68.868 -0.099 0.000 0.997 53 T HN 0.892 9.125 8.240 0.168 0.108 0.443 54 V N 7.400 127.041 119.914 -0.455 0.000 2.487 54 V HA 0.751 4.724 4.120 -0.595 -0.209 0.298 54 V C -1.235 174.652 176.094 -0.345 0.000 1.028 54 V CA -1.440 60.501 62.300 -0.598 0.000 0.860 54 V CB 2.418 33.649 31.823 -0.985 0.000 0.991 54 V HN 1.020 8.951 8.190 -0.432 0.000 0.427 55 T N 8.809 123.225 114.554 -0.230 0.000 2.886 55 T HA 0.491 4.942 4.350 -0.139 -0.184 0.292 55 T C -1.095 173.558 174.700 -0.079 0.000 1.012 55 T CA -1.350 60.670 62.100 -0.132 0.000 0.982 55 T CB 2.598 71.411 68.868 -0.092 0.000 1.018 55 T HN 0.169 8.263 8.240 -0.243 0.000 0.451 56 E N 0.000 120.166 120.200 -0.057 0.000 0.000 56 E HA 0.000 4.345 4.350 -0.008 0.000 0.000 56 E CA 0.000 56.387 56.400 -0.022 0.000 0.000 56 E CB 0.000 29.691 29.700 -0.016 0.000 0.000 56 E HN 0.000 8.320 8.360 -0.067 0.000 0.000