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 3gb1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTYKLILNGK 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 4.441 4.480 -0.065 0.000 0.227 1 M C 0.000 176.226 176.300 -0.123 0.000 1.140 1 M CA 0.000 55.257 55.300 -0.072 0.000 0.988 1 M CB 0.000 32.503 32.600 -0.162 0.000 1.302 2 T N 3.053 117.501 114.554 -0.177 0.000 2.771 2 T HA 0.388 4.944 4.350 0.063 -0.167 0.291 2 T C -0.837 173.753 174.700 -0.183 0.000 0.954 2 T CA -0.227 61.831 62.100 -0.069 0.000 1.045 2 T CB 0.596 69.454 68.868 -0.017 0.000 0.917 2 T HN 0.033 8.171 8.240 -0.169 0.000 0.484 3 Y N 6.244 126.700 120.300 0.260 0.000 2.409 3 Y HA 0.253 5.157 4.550 0.345 -0.147 0.339 3 Y C -1.567 174.589 175.900 0.427 0.000 1.033 3 Y CA -0.930 57.423 58.100 0.421 0.000 1.094 3 Y CB 3.459 42.332 38.460 0.687 0.000 1.210 3 Y HN 0.366 8.902 8.280 0.426 0.000 0.456 4 K N 1.880 122.538 120.400 0.431 0.000 2.259 4 K HA 0.573 5.166 4.320 0.240 -0.129 0.252 4 K C -2.421 174.187 176.600 0.012 0.000 0.936 4 K CA -1.866 54.546 56.287 0.208 0.000 0.810 4 K CB 3.862 36.424 32.500 0.103 0.000 1.143 4 K HN 0.187 8.686 8.250 0.414 0.000 0.427 5 L N 6.104 127.216 121.223 -0.185 0.000 2.356 5 L HA 0.945 5.348 4.340 -0.295 -0.241 0.277 5 L C -2.172 174.609 176.870 -0.148 0.000 0.996 5 L CA -1.542 53.072 54.840 -0.377 0.000 0.822 5 L CB 3.666 45.189 42.059 -0.893 0.000 1.256 5 L HN 0.495 8.691 8.230 -0.056 0.000 0.413 6 I N 5.570 126.075 120.570 -0.108 0.000 2.354 6 I HA 0.190 4.331 4.170 -0.048 0.000 0.292 6 I C -1.744 174.322 176.117 -0.085 0.000 0.989 6 I CA -0.630 60.628 61.300 -0.070 0.000 1.188 6 I CB 1.710 39.676 38.000 -0.057 0.000 1.342 6 I HN 0.372 8.518 8.210 -0.107 0.000 0.457 7 L N 7.164 128.355 121.223 -0.053 0.000 2.265 7 L HA 0.284 4.560 4.340 -0.106 0.000 0.289 7 L C -1.248 175.590 176.870 -0.053 0.000 1.033 7 L CA -0.615 54.191 54.840 -0.057 0.000 0.814 7 L CB 0.791 42.855 42.059 0.007 0.000 1.203 7 L HN 0.997 9.109 8.230 -0.029 0.101 0.423 8 N N 5.033 123.686 118.700 -0.079 0.000 2.908 8 N HA 0.315 5.029 4.740 -0.043 0.000 0.316 8 N C -0.154 175.320 175.510 -0.059 0.000 1.619 8 N CA -1.431 51.583 53.050 -0.061 0.000 1.045 8 N CB -0.353 38.093 38.487 -0.068 0.000 1.357 8 N HN -0.298 8.012 8.380 -0.116 0.000 0.501 9 G N -0.633 108.140 108.800 -0.046 0.000 2.634 9 G HA2 0.053 4.112 3.960 -0.051 0.000 0.255 9 G HA3 0.053 4.030 3.960 -0.028 -0.033 0.255 9 G C -0.600 174.283 174.900 -0.028 0.000 1.205 9 G CA -1.010 44.067 45.100 -0.038 0.000 0.884 9 G HN 0.318 8.540 8.290 -0.035 0.047 0.549 10 K N -1.081 119.305 120.400 -0.023 0.000 2.097 10 K HA -0.252 4.057 4.320 -0.019 0.000 0.206 10 K C 0.953 177.545 176.600 -0.012 0.000 1.049 10 K CA 2.805 59.082 56.287 -0.017 0.000 0.933 10 K CB -0.069 32.422 32.500 -0.014 0.000 0.717 10 K HN 0.434 8.669 8.250 -0.024 0.000 0.442 11 T N -5.498 109.050 114.554 -0.010 0.000 2.955 11 T HA -0.024 4.323 4.350 -0.005 0.000 0.251 11 T C -0.871 173.827 174.700 -0.003 0.000 1.002 11 T CA -0.248 61.849 62.100 -0.005 0.000 0.970 11 T CB 0.598 69.463 68.868 -0.004 0.000 1.091 11 T HN -0.443 7.783 8.240 -0.011 0.007 0.495 12 L N 2.758 123.979 121.223 -0.004 0.000 2.257 12 L HA 0.145 4.490 4.340 0.009 0.000 0.290 12 L C -2.264 174.608 176.870 0.002 0.000 1.044 12 L CA -0.206 54.636 54.840 0.004 0.000 0.810 12 L CB 1.086 43.149 42.059 0.006 0.000 1.193 12 L HN -0.456 7.769 8.230 -0.008 0.000 0.425 13 K N 4.887 125.292 120.400 0.008 0.000 2.471 13 K HA 0.838 5.379 4.320 -0.004 -0.224 0.252 13 K C -0.676 175.934 176.600 0.017 0.000 0.938 13 K CA -1.225 55.065 56.287 0.004 0.000 0.796 13 K CB 2.509 35.008 32.500 -0.001 0.000 1.161 13 K HN 0.248 8.505 8.250 0.013 0.000 0.425 14 G N 3.290 112.101 108.800 0.019 0.000 2.342 14 G HA2 0.082 4.057 3.960 0.024 0.000 0.297 14 G HA3 0.082 4.072 3.960 0.051 0.000 0.297 14 G C -3.282 171.633 174.900 0.025 0.000 1.313 14 G CA 0.780 45.899 45.100 0.031 0.000 0.830 14 G HN -0.033 8.262 8.290 0.008 0.000 0.506 15 E N -2.189 118.029 120.200 0.030 0.000 2.413 15 E HA 0.971 5.475 4.350 0.001 -0.153 0.277 15 E C -1.599 175.016 176.600 0.025 0.000 0.958 15 E CA -1.582 54.827 56.400 0.015 0.000 0.779 15 E CB 4.086 33.789 29.700 0.006 0.000 1.278 15 E HN 0.062 8.445 8.360 0.038 0.000 0.456 16 T N -0.118 114.447 114.554 0.019 0.000 2.769 16 T HA 0.348 4.719 4.350 0.034 0.000 0.306 16 T C -2.305 172.459 174.700 0.107 0.000 1.400 16 T CA -1.107 61.013 62.100 0.033 0.000 1.007 16 T CB 1.379 70.220 68.868 -0.046 0.000 1.392 16 T HN 0.365 8.606 8.240 0.003 0.000 0.500 17 T N -0.272 114.358 114.554 0.127 0.000 2.901 17 T HA 0.954 5.654 4.350 0.334 -0.149 0.293 17 T C -1.069 173.736 174.700 0.174 0.000 1.084 17 T CA -2.295 59.931 62.100 0.211 0.000 1.008 17 T CB 3.337 72.283 68.868 0.131 0.000 1.170 17 T HN -0.052 8.232 8.240 0.072 0.000 0.509 18 T N 0.574 115.253 114.554 0.208 0.000 2.802 18 T HA 0.327 4.684 4.350 0.013 0.000 0.311 18 T C -2.441 172.322 174.700 0.105 0.000 1.405 18 T CA -0.505 61.621 62.100 0.043 0.000 1.016 18 T CB 2.159 70.898 68.868 -0.214 0.000 1.352 18 T HN 0.279 8.716 8.240 0.330 0.000 0.498 19 E N 3.249 123.478 120.200 0.049 0.000 2.191 19 E HA 0.442 5.037 4.350 0.148 -0.156 0.278 19 E C -1.129 175.526 176.600 0.092 0.000 0.972 19 E CA -1.033 55.424 56.400 0.094 0.000 0.804 19 E CB 1.592 31.320 29.700 0.046 0.000 1.110 19 E HN 0.176 8.533 8.360 -0.005 0.000 0.394 20 A N 4.557 127.502 122.820 0.208 0.000 2.520 20 A HA 0.395 4.733 4.320 0.031 0.000 0.298 20 A C -1.383 176.326 177.584 0.208 0.000 1.051 20 A CA -0.766 51.351 52.037 0.133 0.000 0.690 20 A CB 2.510 21.511 19.000 0.002 0.000 1.281 20 A HN 0.218 8.551 8.150 0.305 0.000 0.402 21 V N -4.645 115.327 119.914 0.098 0.000 2.594 21 V HA -0.162 4.020 4.120 0.103 0.000 0.253 21 V C -0.705 175.481 176.094 0.152 0.000 1.069 21 V CA 1.973 64.333 62.300 0.100 0.000 1.082 21 V CB 0.062 31.910 31.823 0.042 0.000 0.680 21 V HN 0.230 8.443 8.190 0.038 0.000 0.469 22 D N -3.992 116.492 120.400 0.140 0.000 2.692 22 D HA 0.231 5.072 4.640 0.335 0.000 0.303 22 D C -1.030 175.213 176.300 -0.094 0.000 1.278 22 D CA -1.210 52.885 54.000 0.158 0.000 0.852 22 D CB 1.670 42.509 40.800 0.065 0.000 1.375 22 D HN -0.617 7.760 8.370 0.063 0.031 0.453 23 A N -1.573 121.186 122.820 -0.102 0.000 1.969 23 A HA -0.211 3.520 4.320 -0.983 0.000 0.218 23 A C 1.050 178.458 177.584 -0.294 0.000 1.169 23 A CA 3.063 54.853 52.037 -0.410 0.000 0.635 23 A CB -0.434 18.370 19.000 -0.327 0.000 0.810 23 A HN 0.430 8.639 8.150 0.099 0.000 0.445 24 A N -2.112 120.596 122.820 -0.185 0.000 1.908 24 A HA -0.312 3.913 4.320 -0.159 0.000 0.218 24 A C 1.821 179.279 177.584 -0.210 0.000 1.181 24 A CA 2.946 54.885 52.037 -0.164 0.000 0.627 24 A CB -1.007 17.932 19.000 -0.102 0.000 0.818 24 A HN 0.283 8.343 8.150 -0.124 0.016 0.445 25 T N -3.009 111.415 114.554 -0.216 0.000 2.857 25 T HA -0.363 3.867 4.350 -0.199 0.000 0.266 25 T C 1.666 176.156 174.700 -0.351 0.000 1.048 25 T CA 3.253 65.215 62.100 -0.231 0.000 1.139 25 T CB -0.076 68.690 68.868 -0.171 0.000 0.874 25 T HN -0.470 7.912 8.240 -0.191 -0.257 0.455 26 A N 2.161 124.698 122.820 -0.473 0.000 1.908 26 A HA -0.409 3.500 4.320 -0.685 0.000 0.218 26 A C 1.772 178.973 177.584 -0.639 0.000 1.181 26 A CA 3.100 54.760 52.037 -0.629 0.000 0.627 26 A CB -0.852 17.746 19.000 -0.671 0.000 0.818 26 A HN -0.560 7.207 8.150 -0.484 0.094 0.445 27 E N -1.451 118.393 120.200 -0.593 0.000 2.058 27 E HA -0.461 3.461 4.350 -0.714 0.000 0.194 27 E C 2.746 179.088 176.600 -0.430 0.000 0.997 27 E CA 3.371 59.446 56.400 -0.540 0.000 0.801 27 E CB -0.319 29.173 29.700 -0.347 0.000 0.746 27 E HN -0.192 7.875 8.360 -0.483 0.003 0.450 28 K N -0.956 119.244 120.400 -0.334 0.000 2.057 28 K HA -0.277 3.894 4.320 -0.249 0.000 0.207 28 K C 2.755 179.210 176.600 -0.242 0.000 1.049 28 K CA 3.117 59.250 56.287 -0.258 0.000 0.931 28 K CB 0.018 32.399 32.500 -0.199 0.000 0.714 28 K HN -0.848 7.213 8.250 -0.315 0.000 0.440 29 V N 0.773 120.501 119.914 -0.310 0.000 2.270 29 V HA -0.404 3.598 4.120 -0.197 0.000 0.245 29 V C 2.255 178.213 176.094 -0.226 0.000 1.043 29 V CA 4.795 66.908 62.300 -0.312 0.000 1.014 29 V CB 0.150 31.678 31.823 -0.493 0.000 0.645 29 V HN -0.106 7.865 8.190 -0.364 0.000 0.447 30 F N -1.605 118.244 119.950 -0.168 0.000 2.171 30 F HA -0.381 4.197 4.527 0.087 0.000 0.300 30 F C 2.132 177.982 175.800 0.083 0.000 1.090 30 F CA 3.522 61.516 58.000 -0.010 0.000 1.293 30 F CB -0.919 38.037 39.000 -0.073 0.000 1.013 30 F HN 0.110 8.093 8.300 -0.529 0.000 0.486 31 K N 0.004 120.355 120.400 -0.081 0.000 2.026 31 K HA -0.533 3.580 4.320 -0.346 0.000 0.208 31 K C 2.001 178.616 176.600 0.026 0.000 1.048 31 K CA 4.111 60.245 56.287 -0.254 0.000 0.929 31 K CB -0.362 31.828 32.500 -0.517 0.000 0.713 31 K HN 0.035 8.150 8.250 -0.225 0.000 0.439 32 Q N -1.153 118.649 119.800 0.004 0.000 2.079 32 Q HA -0.320 4.025 4.340 0.009 0.000 0.200 32 Q C 1.989 178.054 176.000 0.109 0.000 0.974 32 Q CA 3.286 59.108 55.803 0.031 0.000 0.840 32 Q CB 0.073 28.806 28.738 -0.008 0.000 0.898 32 Q HN -0.452 7.784 8.270 -0.057 0.000 0.430 33 Y N 1.345 121.681 120.300 0.059 0.000 2.128 33 Y HA -0.373 4.215 4.550 0.064 0.000 0.284 33 Y C 1.556 177.548 175.900 0.152 0.000 1.154 33 Y CA 3.291 61.452 58.100 0.103 0.000 1.149 33 Y CB 0.004 38.551 38.460 0.145 0.000 0.976 33 Y HN 0.159 8.596 8.280 0.262 0.000 0.505 34 A N -2.485 120.585 122.820 0.417 0.000 1.902 34 A HA -0.457 4.023 4.320 0.267 0.000 0.217 34 A C 2.144 179.816 177.584 0.148 0.000 1.181 34 A CA 3.084 55.319 52.037 0.330 0.000 0.623 34 A CB -0.957 18.399 19.000 0.594 0.000 0.818 34 A HN 0.728 9.089 8.150 0.548 0.117 0.443 35 N N -1.311 117.474 118.700 0.142 0.000 2.084 35 N HA -0.272 4.521 4.740 0.089 0.000 0.190 35 N C 2.547 178.052 175.510 -0.009 0.000 1.030 35 N CA 3.182 56.273 53.050 0.068 0.000 0.849 35 N CB -0.188 38.330 38.487 0.052 0.000 1.012 35 N HN -0.158 8.249 8.380 0.184 0.084 0.423 36 D N 0.382 120.744 120.400 -0.064 0.000 2.218 36 D HA -0.147 4.448 4.640 -0.075 0.000 0.204 36 D C 0.911 177.121 176.300 -0.151 0.000 0.976 36 D CA 2.616 56.544 54.000 -0.120 0.000 0.853 36 D CB -0.512 40.179 40.800 -0.180 0.000 0.939 36 D HN 0.253 8.592 8.370 -0.051 0.000 0.481 37 N N -4.216 114.378 118.700 -0.177 0.000 2.270 37 N HA 0.062 4.719 4.740 -0.138 0.000 0.198 37 N C 0.388 175.867 175.510 -0.052 0.000 1.117 37 N CA -0.150 52.817 53.050 -0.139 0.000 0.845 37 N CB 0.558 38.943 38.487 -0.170 0.000 0.980 37 N HN -0.837 7.285 8.380 -0.171 0.155 0.486 38 G N -0.129 108.655 108.800 -0.027 0.000 2.246 38 G HA2 -0.353 3.612 3.960 0.009 0.000 0.273 38 G HA3 -0.353 3.602 3.960 -0.007 0.000 0.273 38 G C -0.747 174.163 174.900 0.016 0.000 1.055 38 G CA 0.661 45.761 45.100 -0.000 0.000 0.851 38 G HN 0.014 8.071 8.290 -0.033 0.213 0.500 39 V N 0.292 120.229 119.914 0.038 0.000 2.370 39 V HA 0.055 4.180 4.120 0.009 0.000 0.283 39 V C -1.485 174.658 176.094 0.081 0.000 1.023 39 V CA -0.449 61.873 62.300 0.036 0.000 0.857 39 V CB 0.832 32.670 31.823 0.026 0.000 0.985 39 V HN -0.052 8.068 8.190 0.050 0.099 0.443 40 D N 6.797 127.227 120.400 0.049 0.000 2.780 40 D HA 0.297 5.063 4.640 0.210 0.000 0.242 40 D C -1.510 174.800 176.300 0.017 0.000 1.135 40 D CA -0.747 53.312 54.000 0.099 0.000 0.859 40 D CB 3.427 44.285 40.800 0.096 0.000 1.530 40 D HN 0.229 8.608 8.370 0.015 0.000 0.493 41 G N -0.812 107.993 108.800 0.008 0.000 2.435 41 G HA2 0.127 4.078 3.960 -0.016 0.000 0.296 41 G HA3 0.127 4.144 3.960 -0.157 -0.151 0.296 41 G C -2.245 172.628 174.900 -0.044 0.000 1.240 41 G CA 0.184 45.242 45.100 -0.070 0.000 0.872 41 G HN -0.114 8.257 8.290 0.134 0.000 0.480 42 E N 1.297 121.448 120.200 -0.083 0.000 2.200 42 E HA 0.168 4.605 4.350 0.144 0.000 0.283 42 E C -0.448 176.123 176.600 -0.049 0.000 1.015 42 E CA -0.887 55.526 56.400 0.022 0.000 0.819 42 E CB 1.317 31.031 29.700 0.023 0.000 1.081 42 E HN -0.282 8.011 8.360 -0.111 0.000 0.397 43 W N 4.762 126.105 121.300 0.073 0.000 2.390 43 W HA 0.279 5.131 4.660 0.114 -0.123 0.312 43 W C 0.467 177.063 176.519 0.129 0.000 1.123 43 W CA -0.522 56.891 57.345 0.113 0.000 1.202 43 W CB 1.287 30.825 29.460 0.130 0.000 1.251 43 W HN 0.357 8.817 8.180 0.467 0.000 0.511 44 T N 1.739 116.496 114.554 0.338 0.000 2.900 44 T HA 0.315 4.805 4.350 0.234 0.000 0.295 44 T C -2.265 172.593 174.700 0.263 0.000 1.044 44 T CA -1.294 60.946 62.100 0.233 0.000 0.995 44 T CB 2.982 71.906 68.868 0.093 0.000 1.072 44 T HN 0.590 9.015 8.240 0.307 0.000 0.473 45 Y N 4.466 124.764 120.300 -0.004 0.000 2.442 45 Y HA 0.400 4.830 4.550 -0.443 -0.146 0.344 45 Y C -1.994 173.776 175.900 -0.218 0.000 0.976 45 Y CA -1.328 56.602 58.100 -0.284 0.000 1.040 45 Y CB 2.984 41.205 38.460 -0.398 0.000 1.228 45 Y HN 0.280 8.669 8.280 0.182 0.000 0.451 46 D N 7.609 127.322 120.400 -1.146 0.000 2.441 46 D HA 0.146 4.469 4.640 -0.528 0.000 0.231 46 D C -0.747 174.884 176.300 -1.115 0.000 1.073 46 D CA -1.806 51.706 54.000 -0.813 0.000 0.850 46 D CB 1.764 42.299 40.800 -0.443 0.000 1.062 46 D HN -0.113 7.524 8.370 -1.220 0.000 0.524 47 D N 8.012 127.962 120.400 -0.750 0.000 2.178 47 D HA -0.250 4.216 4.640 -0.290 0.000 0.202 47 D C 1.006 177.196 176.300 -0.183 0.000 0.974 47 D CA 2.048 55.858 54.000 -0.316 0.000 0.841 47 D CB 0.243 41.052 40.800 0.016 0.000 0.953 47 D HN 0.458 8.532 8.370 -0.493 0.000 0.478 48 A N -0.060 122.648 122.820 -0.186 0.000 1.902 48 A HA -0.180 4.095 4.320 -0.075 0.000 0.217 48 A C 1.237 178.747 177.584 -0.124 0.000 1.181 48 A CA 2.544 54.511 52.037 -0.116 0.000 0.623 48 A CB -0.000 18.939 19.000 -0.102 0.000 0.818 48 A HN -0.014 8.183 8.150 -0.219 -0.179 0.443 49 T N -7.318 107.130 114.554 -0.176 0.000 3.069 49 T HA 0.030 4.321 4.350 -0.099 0.000 0.252 49 T C 0.029 174.646 174.700 -0.138 0.000 1.053 49 T CA -0.537 61.480 62.100 -0.138 0.000 0.964 49 T CB 0.877 69.666 68.868 -0.131 0.000 1.005 49 T HN -0.818 7.495 8.240 -0.241 -0.218 0.532 50 K N -1.923 118.361 120.400 -0.193 0.000 3.077 50 K HA -0.480 3.922 4.320 0.098 -0.024 0.264 50 K C -2.135 174.519 176.600 0.090 0.000 1.008 50 K CA 1.227 57.517 56.287 0.004 0.000 0.740 50 K CB -2.656 29.820 32.500 -0.040 0.000 1.273 50 K HN 0.164 8.069 8.250 -0.277 0.179 0.477 51 T N -0.054 114.397 114.554 -0.172 0.000 2.807 51 T HA 0.689 5.291 4.350 0.142 -0.167 0.279 51 T C -0.777 173.850 174.700 -0.122 0.000 0.993 51 T CA -0.123 61.954 62.100 -0.039 0.000 0.970 51 T CB 1.899 70.721 68.868 -0.077 0.000 0.950 51 T HN -0.786 7.199 8.240 -0.413 0.007 0.441 52 F N 7.777 127.780 119.950 0.088 0.000 2.404 52 F HA 0.486 5.330 4.527 0.276 -0.151 0.339 52 F C -0.589 175.186 175.800 -0.041 0.000 1.105 52 F CA -0.728 57.345 58.000 0.121 0.000 1.087 52 F CB 2.651 41.690 39.000 0.065 0.000 1.143 52 F HN 1.123 9.503 8.300 0.310 0.106 0.491 53 T N 4.683 119.324 114.554 0.145 0.000 2.848 53 T HA 0.431 4.877 4.350 -0.068 -0.137 0.285 53 T C -2.176 172.447 174.700 -0.129 0.000 0.995 53 T CA -0.261 61.823 62.100 -0.025 0.000 0.970 53 T CB 2.677 71.520 68.868 -0.040 0.000 0.976 53 T HN 0.711 9.082 8.240 0.219 0.000 0.441 54 V N 6.746 126.478 119.914 -0.303 0.000 2.531 54 V HA 0.726 4.730 4.120 -0.556 -0.217 0.301 54 V C -2.480 173.412 176.094 -0.335 0.000 1.034 54 V CA -2.874 59.092 62.300 -0.556 0.000 0.865 54 V CB 2.880 34.043 31.823 -1.100 0.000 0.995 54 V HN -0.012 8.028 8.190 -0.250 0.000 0.424 55 T N 9.965 124.361 114.554 -0.264 0.000 2.812 55 T HA 0.415 4.680 4.350 -0.141 0.000 0.282 55 T C -0.896 173.724 174.700 -0.134 0.000 0.990 55 T CA -0.703 61.303 62.100 -0.156 0.000 0.960 55 T CB 1.865 70.673 68.868 -0.100 0.000 0.948 55 T HN -0.070 8.000 8.240 -0.283 0.000 0.438 56 E N 0.000 120.138 120.200 -0.103 0.000 0.000 56 E HA 0.000 4.307 4.350 -0.071 0.000 0.000 56 E CA 0.000 56.359 56.400 -0.069 0.000 0.000 56 E CB 0.000 29.668 29.700 -0.054 0.000 0.000 56 E HN 0.000 8.301 8.360 -0.098 0.000 0.000