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_A 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 4.450 4.480 -0.050 0.000 0.227 1 M C 0.000 176.249 176.300 -0.085 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.034 0.000 0.988 1 M CB 0.000 32.540 32.600 -0.099 0.000 1.302 2 Q N 5.242 124.951 119.800 -0.151 0.000 2.313 2 Q HA 0.096 4.619 4.340 0.054 -0.151 0.266 2 Q C -0.979 174.854 176.000 -0.279 0.000 0.989 2 Q CA 0.756 56.508 55.803 -0.084 0.000 0.890 2 Q CB 0.803 29.522 28.738 -0.032 0.000 1.200 2 Q HN 0.200 8.379 8.270 -0.151 0.000 0.396 3 Y N 4.704 125.138 120.300 0.223 0.000 2.562 3 Y HA 0.454 5.364 4.550 0.351 -0.150 0.343 3 Y C -1.077 175.138 175.900 0.526 0.000 1.025 3 Y CA -1.513 56.824 58.100 0.395 0.000 1.082 3 Y CB 3.779 42.535 38.460 0.492 0.000 1.264 3 Y HN 0.753 9.227 8.280 0.323 0.000 0.478 4 K N -0.164 120.649 120.400 0.689 0.000 2.435 4 K HA 0.696 5.370 4.320 0.369 -0.133 0.251 4 K C -2.597 173.999 176.600 -0.006 0.000 0.954 4 K CA -1.853 54.640 56.287 0.343 0.000 0.820 4 K CB 4.877 37.472 32.500 0.159 0.000 1.292 4 K HN 0.544 9.221 8.250 0.712 0.000 0.436 5 L N 3.364 124.316 121.223 -0.452 0.000 2.409 5 L HA 0.530 4.741 4.340 -0.478 -0.158 0.272 5 L C -2.486 174.133 176.870 -0.418 0.000 0.980 5 L CA -1.411 53.018 54.840 -0.684 0.000 0.826 5 L CB 3.730 44.956 42.059 -1.389 0.000 1.268 5 L HN 0.851 8.798 8.230 -0.299 0.103 0.407 6 I N 5.199 125.562 120.570 -0.346 0.000 2.378 6 I HA 0.227 4.234 4.170 -0.272 0.000 0.291 6 I C -2.315 173.577 176.117 -0.375 0.000 0.992 6 I CA -0.929 60.196 61.300 -0.293 0.000 1.154 6 I CB 2.115 40.001 38.000 -0.190 0.000 1.315 6 I HN 0.908 8.827 8.210 -0.307 0.107 0.448 7 L N 7.851 128.849 121.223 -0.374 0.000 2.298 7 L HA 0.501 4.573 4.340 -0.447 0.000 0.284 7 L C -2.384 174.336 176.870 -0.250 0.000 1.013 7 L CA -1.351 53.249 54.840 -0.400 0.000 0.824 7 L CB 2.689 44.419 42.059 -0.549 0.000 1.221 7 L HN 0.885 8.824 8.230 -0.320 0.099 0.418 8 N N 6.456 125.026 118.700 -0.216 0.000 2.442 8 N HA 0.401 5.068 4.740 -0.123 0.000 0.274 8 N C -1.832 173.612 175.510 -0.111 0.000 1.002 8 N CA -0.637 52.329 53.050 -0.142 0.000 0.910 8 N CB 2.795 41.209 38.487 -0.122 0.000 1.244 8 N HN 0.247 8.469 8.380 -0.263 0.000 0.492 9 G N 0.872 109.624 108.800 -0.080 0.000 2.645 9 G HA2 0.377 4.343 3.960 -0.042 0.000 0.292 9 G HA3 0.377 4.396 3.960 -0.044 -0.085 0.292 9 G C -1.220 173.661 174.900 -0.032 0.000 1.415 9 G CA -0.060 45.011 45.100 -0.049 0.000 0.785 9 G HN -0.378 7.864 8.290 -0.081 0.000 0.483 10 K N -0.747 119.643 120.400 -0.016 0.000 2.287 10 K HA 0.380 4.692 4.320 -0.013 0.000 0.199 10 K C 2.095 178.693 176.600 -0.003 0.000 1.061 10 K CA 1.227 57.508 56.287 -0.009 0.000 0.976 10 K CB 0.610 33.108 32.500 -0.004 0.000 0.898 10 K HN 0.592 9.242 8.250 -0.011 -0.407 0.492 11 T N -0.136 114.420 114.554 0.004 0.000 2.942 11 T HA -0.159 4.197 4.350 0.010 0.000 0.265 11 T C -0.472 174.234 174.700 0.011 0.000 1.062 11 T CA 2.785 64.891 62.100 0.011 0.000 1.139 11 T CB 0.788 69.669 68.868 0.021 0.000 0.883 11 T HN -0.281 7.962 8.240 0.005 0.000 0.468 12 L N -0.739 120.486 121.223 0.004 0.000 2.518 12 L HA 0.323 4.664 4.340 0.001 0.000 0.257 12 L C -2.672 174.178 176.870 -0.032 0.000 0.980 12 L CA -0.232 54.608 54.840 -0.001 0.000 0.837 12 L CB 2.858 44.934 42.059 0.028 0.000 1.410 12 L HN -0.563 7.616 8.230 -0.004 0.049 0.410 13 K N 0.220 120.593 120.400 -0.045 0.000 2.482 13 K HA 0.550 4.919 4.320 -0.108 -0.113 0.257 13 K C -1.127 175.418 176.600 -0.092 0.000 0.969 13 K CA -1.605 54.634 56.287 -0.080 0.000 0.842 13 K CB 3.203 35.664 32.500 -0.065 0.000 1.359 13 K HN -0.058 8.175 8.250 -0.028 0.000 0.441 14 G N 0.291 109.009 108.800 -0.137 0.000 2.321 14 G HA2 0.174 4.080 3.960 -0.089 0.000 0.296 14 G HA3 0.174 4.058 3.960 -0.126 0.000 0.296 14 G C -2.869 171.923 174.900 -0.180 0.000 1.287 14 G CA 0.541 45.561 45.100 -0.133 0.000 0.846 14 G HN 0.450 8.642 8.290 -0.164 0.000 0.508 15 E N -0.532 119.580 120.200 -0.148 0.000 2.321 15 E HA 0.878 5.270 4.350 -0.221 -0.175 0.278 15 E C -1.355 175.183 176.600 -0.103 0.000 0.902 15 E CA -0.994 55.315 56.400 -0.152 0.000 0.758 15 E CB 4.438 34.080 29.700 -0.098 0.000 1.213 15 E HN 0.142 8.441 8.360 -0.100 0.000 0.426 16 T N 1.798 116.280 114.554 -0.120 0.000 2.883 16 T HA 0.481 4.850 4.350 0.033 0.000 0.296 16 T C -1.623 173.126 174.700 0.082 0.000 1.117 16 T CA -1.501 60.599 62.100 -0.000 0.000 1.006 16 T CB 2.984 71.899 68.868 0.078 0.000 1.191 16 T HN 1.103 9.212 8.240 -0.218 0.000 0.508 17 T N 3.319 117.999 114.554 0.210 0.000 2.956 17 T HA 0.614 5.366 4.350 0.432 -0.143 0.312 17 T C -1.663 173.207 174.700 0.284 0.000 1.151 17 T CA -0.168 62.108 62.100 0.294 0.000 1.024 17 T CB 2.979 71.945 68.868 0.162 0.000 1.140 17 T HN 0.084 8.418 8.240 0.156 0.000 0.473 18 T N 2.626 117.357 114.554 0.295 0.000 2.816 18 T HA 0.344 4.743 4.350 0.081 0.000 0.299 18 T C -2.774 172.008 174.700 0.137 0.000 1.230 18 T CA -1.485 60.680 62.100 0.108 0.000 1.007 18 T CB 1.348 70.133 68.868 -0.138 0.000 1.289 18 T HN 0.532 9.024 8.240 0.421 0.000 0.508 19 E N 3.528 123.781 120.200 0.089 0.000 2.199 19 E HA 0.651 5.305 4.350 0.210 -0.179 0.265 19 E C -1.759 174.901 176.600 0.100 0.000 0.882 19 E CA -1.460 55.016 56.400 0.126 0.000 0.759 19 E CB 1.973 31.723 29.700 0.082 0.000 1.148 19 E HN 0.195 8.584 8.360 0.048 0.000 0.412 20 A N 5.719 128.649 122.820 0.183 0.000 2.532 20 A HA 0.307 4.642 4.320 0.025 0.000 0.290 20 A C -1.714 175.958 177.584 0.146 0.000 1.143 20 A CA -1.375 50.713 52.037 0.085 0.000 0.728 20 A CB 2.473 21.433 19.000 -0.067 0.000 1.317 20 A HN 0.154 8.516 8.150 0.353 0.000 0.414 21 V N -1.755 118.195 119.914 0.060 0.000 2.427 21 V HA -0.117 4.057 4.120 0.090 0.000 0.248 21 V C -1.147 175.014 176.094 0.111 0.000 1.051 21 V CA 2.693 65.036 62.300 0.072 0.000 1.048 21 V CB 0.037 31.876 31.823 0.026 0.000 0.666 21 V HN 0.137 8.332 8.190 0.009 0.000 0.456 22 D N -7.021 113.402 120.400 0.038 0.000 2.643 22 D HA 0.061 4.835 4.640 0.223 0.000 0.283 22 D C -0.338 175.749 176.300 -0.356 0.000 1.242 22 D CA -0.874 53.136 54.000 0.017 0.000 0.863 22 D CB 1.275 42.081 40.800 0.011 0.000 1.382 22 D HN -0.714 7.626 8.370 -0.049 0.000 0.444 23 A N -1.798 120.821 122.820 -0.335 0.000 1.978 23 A HA -0.281 3.382 4.320 -1.094 0.000 0.220 23 A C 1.228 178.648 177.584 -0.273 0.000 1.170 23 A CA 3.212 54.973 52.037 -0.460 0.000 0.636 23 A CB -0.212 18.725 19.000 -0.105 0.000 0.810 23 A HN 0.513 8.672 8.150 0.015 0.000 0.448 24 A N -3.690 119.012 122.820 -0.197 0.000 1.970 24 A HA -0.122 4.097 4.320 -0.168 0.000 0.216 24 A C 1.969 179.424 177.584 -0.216 0.000 1.170 24 A CA 2.696 54.629 52.037 -0.174 0.000 0.645 24 A CB -0.435 18.496 19.000 -0.115 0.000 0.816 24 A HN -0.330 8.096 8.150 -0.159 -0.372 0.447 25 T N 1.924 116.345 114.554 -0.222 0.000 2.737 25 T HA -0.359 3.883 4.350 -0.180 0.000 0.265 25 T C 1.704 176.214 174.700 -0.318 0.000 1.038 25 T CA 4.493 66.463 62.100 -0.218 0.000 1.144 25 T CB -0.221 68.554 68.868 -0.154 0.000 0.866 25 T HN -0.300 8.133 8.240 -0.202 -0.314 0.434 26 A N 0.750 123.295 122.820 -0.458 0.000 1.933 26 A HA -0.324 3.606 4.320 -0.650 0.000 0.218 26 A C 1.290 178.466 177.584 -0.680 0.000 1.175 26 A CA 3.469 55.127 52.037 -0.632 0.000 0.628 26 A CB -1.198 17.395 19.000 -0.678 0.000 0.814 26 A HN 0.295 8.141 8.150 -0.506 0.000 0.444 27 E N -1.513 118.365 120.200 -0.536 0.000 2.077 27 E HA -0.354 3.600 4.350 -0.660 0.000 0.193 27 E C 2.034 178.427 176.600 -0.345 0.000 0.989 27 E CA 3.107 59.173 56.400 -0.557 0.000 0.800 27 E CB -0.239 29.158 29.700 -0.506 0.000 0.746 27 E HN -0.314 7.723 8.360 -0.448 0.054 0.452 28 K N -0.640 119.588 120.400 -0.288 0.000 2.026 28 K HA -0.287 3.913 4.320 -0.199 0.000 0.208 28 K C 2.623 179.142 176.600 -0.135 0.000 1.048 28 K CA 3.126 59.294 56.287 -0.199 0.000 0.929 28 K CB -0.163 32.236 32.500 -0.168 0.000 0.713 28 K HN -0.518 7.441 8.250 -0.300 0.112 0.439 29 V N -0.221 119.579 119.914 -0.190 0.000 2.255 29 V HA -0.483 3.629 4.120 -0.014 0.000 0.247 29 V C 2.097 178.216 176.094 0.042 0.000 1.051 29 V CA 4.464 66.690 62.300 -0.123 0.000 1.018 29 V CB -0.272 31.380 31.823 -0.285 0.000 0.641 29 V HN 0.080 8.111 8.190 -0.265 0.000 0.445 30 F N -2.233 117.752 119.950 0.058 0.000 2.171 30 F HA -0.365 4.291 4.527 0.215 0.000 0.300 30 F C 2.487 178.524 175.800 0.394 0.000 1.090 30 F CA 2.536 60.679 58.000 0.239 0.000 1.293 30 F CB -1.297 37.851 39.000 0.247 0.000 1.013 30 F HN 0.028 8.032 8.300 -0.493 0.000 0.486 31 K N -2.596 118.023 120.400 0.365 0.000 2.211 31 K HA -0.347 4.239 4.320 0.442 0.000 0.203 31 K C 1.900 178.587 176.600 0.145 0.000 1.050 31 K CA 2.622 59.031 56.287 0.203 0.000 0.945 31 K CB -0.537 31.870 32.500 -0.155 0.000 0.732 31 K HN -0.291 7.926 8.250 0.162 0.131 0.451 32 Q N -1.809 118.059 119.800 0.115 0.000 2.084 32 Q HA -0.242 4.087 4.340 -0.018 0.000 0.202 32 Q C 2.501 178.477 176.000 -0.041 0.000 0.978 32 Q CA 2.520 58.340 55.803 0.029 0.000 0.844 32 Q CB -0.233 28.517 28.738 0.020 0.000 0.898 32 Q HN -0.596 7.645 8.270 0.126 0.104 0.426 33 Y N -3.569 116.580 120.300 -0.251 0.000 2.365 33 Y HA -0.100 4.186 4.550 -0.439 0.000 0.293 33 Y C 0.774 176.238 175.900 -0.726 0.000 1.119 33 Y CA 2.424 60.144 58.100 -0.633 0.000 1.203 33 Y CB 1.059 38.836 38.460 -1.138 0.000 1.026 33 Y HN -0.793 7.719 8.280 0.386 0.000 0.549 34 F N -3.655 116.494 119.950 0.332 0.000 2.739 34 F HA 0.278 4.921 4.527 0.193 0.000 0.345 34 F C -1.518 174.471 175.800 0.314 0.000 1.373 34 F CA -1.296 56.863 58.000 0.265 0.000 1.160 34 F CB -1.163 37.953 39.000 0.193 0.000 1.137 34 F HN -0.360 7.979 8.300 0.066 0.000 0.524 35 N N -0.001 118.883 118.700 0.306 0.000 2.557 35 N HA -0.046 4.901 4.740 0.345 0.000 0.217 35 N C -0.899 174.712 175.510 0.169 0.000 1.062 35 N CA 1.380 54.578 53.050 0.247 0.000 0.863 35 N CB 1.519 40.091 38.487 0.141 0.000 1.390 35 N HN -0.380 8.116 8.380 0.193 0.000 0.445 36 D N -2.072 118.399 120.400 0.117 0.000 2.567 36 D HA 0.041 4.735 4.640 0.090 0.000 0.268 36 D C 0.621 176.961 176.300 0.065 0.000 1.448 36 D CA 0.013 54.061 54.000 0.080 0.000 0.811 36 D CB -0.234 40.596 40.800 0.050 0.000 1.192 36 D HN 0.032 8.462 8.370 0.101 0.000 0.488 37 N N 0.711 119.459 118.700 0.080 0.000 2.149 37 N HA -0.237 4.529 4.740 0.043 0.000 0.188 37 N C 1.033 176.584 175.510 0.069 0.000 1.019 37 N CA 1.188 54.279 53.050 0.069 0.000 0.857 37 N CB -0.311 38.233 38.487 0.095 0.000 0.997 37 N HN 0.145 8.591 8.380 0.109 0.000 0.426 38 G N -3.901 104.949 108.800 0.083 0.000 3.990 38 G HA2 -0.150 3.843 3.960 0.056 0.000 0.213 38 G HA3 -0.150 3.846 3.960 0.061 0.000 0.213 38 G C -0.227 174.716 174.900 0.073 0.000 0.849 38 G CA -0.119 45.021 45.100 0.068 0.000 0.857 38 G HN -0.318 8.031 8.290 0.108 0.006 0.484 39 V N 2.900 122.873 119.914 0.097 0.000 2.255 39 V HA -0.334 3.817 4.120 0.052 0.000 0.247 39 V C -0.413 175.732 176.094 0.085 0.000 1.051 39 V CA 2.931 65.281 62.300 0.082 0.000 1.018 39 V CB 0.399 32.279 31.823 0.095 0.000 0.641 39 V HN -0.240 8.373 8.190 0.125 -0.348 0.445 40 D N -1.852 118.621 120.400 0.122 0.000 2.713 40 D HA -0.328 4.530 4.640 0.171 -0.116 0.231 40 D C -0.321 176.057 176.300 0.130 0.000 1.173 40 D CA 1.003 55.082 54.000 0.131 0.000 0.628 40 D CB -0.664 40.191 40.800 0.092 0.000 1.033 40 D HN -0.261 8.196 8.370 0.144 0.000 0.419 41 G N -2.786 106.095 108.800 0.134 0.000 2.535 41 G HA2 0.084 4.083 3.960 0.066 0.000 0.303 41 G HA3 0.084 4.049 3.960 0.008 0.000 0.303 41 G C -1.988 173.005 174.900 0.155 0.000 1.237 41 G CA -1.372 43.778 45.100 0.082 0.000 0.986 41 G HN -0.567 7.799 8.290 0.149 0.014 0.494 42 E N 0.469 120.726 120.200 0.096 0.000 2.180 42 E HA -0.066 4.426 4.350 0.237 0.000 0.283 42 E C -0.404 176.275 176.600 0.131 0.000 1.061 42 E CA -0.802 55.690 56.400 0.152 0.000 0.861 42 E CB 0.983 30.737 29.700 0.091 0.000 1.056 42 E HN -0.229 8.154 8.360 0.039 0.000 0.407 43 W N 5.308 126.651 121.300 0.071 0.000 2.261 43 W HA 0.139 5.014 4.660 0.110 -0.149 0.323 43 W C 0.495 177.088 176.519 0.124 0.000 1.243 43 W CA -0.115 57.297 57.345 0.111 0.000 1.210 43 W CB 0.870 30.411 29.460 0.134 0.000 1.149 43 W HN 0.356 8.905 8.180 0.614 0.000 0.562 44 T N 2.787 117.526 114.554 0.308 0.000 2.903 44 T HA 0.234 4.733 4.350 0.249 0.000 0.299 44 T C -2.673 172.218 174.700 0.318 0.000 1.093 44 T CA -1.021 61.225 62.100 0.243 0.000 1.002 44 T CB 2.638 71.568 68.868 0.103 0.000 1.127 44 T HN 0.391 8.793 8.240 0.270 0.000 0.488 45 Y N 3.625 123.953 120.300 0.046 0.000 2.470 45 Y HA 0.446 5.017 4.550 -0.241 -0.166 0.341 45 Y C -2.039 173.779 175.900 -0.137 0.000 1.021 45 Y CA -1.066 56.941 58.100 -0.155 0.000 1.025 45 Y CB 3.728 42.021 38.460 -0.278 0.000 1.266 45 Y HN 0.204 8.625 8.280 0.234 0.000 0.448 46 D N 7.969 127.879 120.400 -0.816 0.000 2.461 46 D HA 0.356 4.703 4.640 -0.488 0.000 0.240 46 D C -0.109 175.569 176.300 -1.036 0.000 1.094 46 D CA -0.200 53.382 54.000 -0.696 0.000 0.868 46 D CB 1.679 42.265 40.800 -0.357 0.000 1.062 46 D HN 0.458 8.343 8.370 -0.808 0.000 0.530 47 D N 3.136 123.006 120.400 -0.884 0.000 2.178 47 D HA -0.307 3.992 4.640 -0.568 0.000 0.201 47 D C 1.312 177.476 176.300 -0.227 0.000 0.980 47 D CA 3.092 56.808 54.000 -0.473 0.000 0.842 47 D CB -0.292 40.461 40.800 -0.079 0.000 0.948 47 D HN 0.462 8.469 8.370 -0.604 0.000 0.472 48 A N -0.609 122.092 122.820 -0.199 0.000 2.125 48 A HA -0.148 4.122 4.320 -0.083 0.000 0.219 48 A C 0.988 178.502 177.584 -0.118 0.000 1.156 48 A CA 2.272 54.236 52.037 -0.122 0.000 0.671 48 A CB -0.509 18.429 19.000 -0.104 0.000 0.794 48 A HN 0.029 8.054 8.150 -0.208 0.000 0.459 49 T N -3.955 110.502 114.554 -0.161 0.000 3.170 49 T HA 0.131 4.425 4.350 -0.093 0.000 0.288 49 T C -1.020 173.613 174.700 -0.112 0.000 0.992 49 T CA -0.950 61.075 62.100 -0.124 0.000 0.909 49 T CB 0.396 69.196 68.868 -0.113 0.000 1.133 49 T HN -0.717 7.307 8.240 -0.240 0.072 0.530 50 K N -0.397 119.929 120.400 -0.123 0.000 3.177 50 K HA -0.417 3.995 4.320 0.152 0.000 0.266 50 K C -1.815 174.897 176.600 0.185 0.000 0.937 50 K CA 0.918 57.233 56.287 0.048 0.000 0.702 50 K CB -3.309 29.133 32.500 -0.097 0.000 1.365 50 K HN -0.217 7.829 8.250 -0.152 0.113 0.466 51 T N -0.246 114.265 114.554 -0.071 0.000 2.861 51 T HA 0.570 5.245 4.350 0.247 -0.177 0.287 51 T C -1.516 173.156 174.700 -0.047 0.000 1.003 51 T CA -0.186 61.931 62.100 0.028 0.000 0.977 51 T CB 2.794 71.637 68.868 -0.042 0.000 0.996 51 T HN -0.381 7.615 8.240 -0.406 0.000 0.448 52 F N 5.582 125.662 119.950 0.217 0.000 2.458 52 F HA 0.716 5.616 4.527 0.357 -0.158 0.330 52 F C -0.304 175.426 175.800 -0.116 0.000 1.082 52 F CA -1.444 56.663 58.000 0.179 0.000 0.995 52 F CB 3.530 42.649 39.000 0.198 0.000 1.170 52 F HN 0.722 9.217 8.300 0.325 0.000 0.478 53 T N 4.497 119.072 114.554 0.034 0.000 2.937 53 T HA 0.438 4.823 4.350 -0.218 -0.166 0.297 53 T C -1.467 173.065 174.700 -0.280 0.000 0.991 53 T CA -0.147 61.863 62.100 -0.149 0.000 0.990 53 T CB 1.538 70.352 68.868 -0.090 0.000 0.991 53 T HN 0.710 9.058 8.240 0.179 0.000 0.440 54 V N 7.314 126.960 119.914 -0.448 0.000 2.409 54 V HA 0.293 4.228 4.120 -0.584 -0.165 0.291 54 V C -1.750 174.156 176.094 -0.313 0.000 1.020 54 V CA -1.346 60.615 62.300 -0.565 0.000 0.848 54 V CB 1.851 33.151 31.823 -0.872 0.000 0.990 54 V HN 1.036 8.958 8.190 -0.447 0.000 0.430 55 T N 8.392 122.826 114.554 -0.201 0.000 2.949 55 T HA 0.402 4.861 4.350 -0.124 -0.184 0.300 55 T C -0.411 174.255 174.700 -0.057 0.000 0.988 55 T CA -1.113 60.920 62.100 -0.111 0.000 0.993 55 T CB 1.660 70.480 68.868 -0.080 0.000 0.984 55 T HN -0.346 7.763 8.240 -0.219 0.000 0.442 56 E N 0.000 120.171 120.200 -0.048 0.000 0.000 56 E HA 0.000 4.350 4.350 0.000 0.000 0.000 56 E CA 0.000 56.390 56.400 -0.016 0.000 0.000 56 E CB 0.000 29.692 29.700 -0.014 0.000 0.000 56 E HN 0.000 8.317 8.360 -0.071 0.000 0.000