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 1fcl_1_A DATA FIRST_RESID 1 DATA SEQUENCE TTFKLIINGK TLKGETTTEA VDAATAEKVL KQYINDNGID GEWTYDDATK DATA SEQUENCE TWTVTE 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 T HA 0.000 4.287 4.350 -0.105 0.000 0.228 1 T C 0.000 174.533 174.700 -0.278 0.000 1.109 1 T CA 0.000 62.011 62.100 -0.149 0.000 1.349 1 T CB 0.000 68.793 68.868 -0.126 0.000 0.612 2 T N 5.179 119.587 114.554 -0.243 0.000 2.863 2 T HA 0.237 4.300 4.350 -0.478 0.000 0.285 2 T C -0.830 173.740 174.700 -0.216 0.000 1.009 2 T CA -0.505 61.413 62.100 -0.305 0.000 0.989 2 T CB 2.055 70.848 68.868 -0.126 0.000 1.004 2 T HN 0.032 8.183 8.240 -0.147 0.000 0.455 3 F N 3.206 123.229 119.950 0.121 0.000 2.440 3 F HA 0.165 4.983 4.527 0.252 -0.140 0.323 3 F C -0.041 175.866 175.800 0.178 0.000 1.192 3 F CA -0.715 57.413 58.000 0.213 0.000 1.252 3 F CB 0.753 39.906 39.000 0.255 0.000 1.214 3 F HN -0.114 7.897 8.300 -0.482 0.000 0.578 4 K N -0.662 120.024 120.400 0.476 0.000 2.502 4 K HA 0.730 5.348 4.320 0.181 -0.189 0.257 4 K C -1.935 174.858 176.600 0.321 0.000 0.938 4 K CA -1.298 55.151 56.287 0.270 0.000 0.819 4 K CB 4.564 37.159 32.500 0.159 0.000 1.333 4 K HN 0.047 8.693 8.250 0.660 0.000 0.434 5 L N 1.822 123.135 121.223 0.150 0.000 2.482 5 L HA 0.352 4.885 4.340 0.202 -0.072 0.263 5 L C -3.095 173.760 176.870 -0.025 0.000 0.957 5 L CA -0.361 54.529 54.840 0.084 0.000 0.836 5 L CB 5.067 47.097 42.059 -0.050 0.000 1.324 5 L HN 0.875 9.052 8.230 0.078 0.100 0.406 6 I N 3.373 123.913 120.570 -0.050 0.000 2.377 6 I HA 0.292 4.575 4.170 -0.039 -0.136 0.293 6 I C -0.368 175.687 176.117 -0.104 0.000 0.987 6 I CA -2.797 58.469 61.300 -0.058 0.000 1.185 6 I CB 1.230 39.209 38.000 -0.035 0.000 1.341 6 I HN -0.301 7.886 8.210 -0.037 0.000 0.455 7 I N 7.662 128.194 120.570 -0.062 0.000 2.379 7 I HA -0.193 3.908 4.170 -0.115 0.000 0.290 7 I C -1.242 174.852 176.117 -0.039 0.000 1.063 7 I CA 0.545 61.812 61.300 -0.056 0.000 1.351 7 I CB -0.119 37.893 38.000 0.019 0.000 1.410 7 I HN 0.309 8.384 8.210 -0.030 0.117 0.505 8 N N 8.172 126.842 118.700 -0.050 0.000 2.839 8 N HA 0.244 4.976 4.740 -0.013 0.000 0.314 8 N C -0.792 174.718 175.510 -0.001 0.000 1.449 8 N CA -1.507 51.531 53.050 -0.020 0.000 1.050 8 N CB -0.564 37.911 38.487 -0.020 0.000 1.364 8 N HN 0.139 8.469 8.380 -0.083 0.000 0.512 9 G N -1.871 106.931 108.800 0.003 0.000 2.444 9 G HA2 0.097 4.070 3.960 0.021 0.000 0.268 9 G HA3 0.097 4.123 3.960 0.011 -0.059 0.268 9 G C -0.491 174.415 174.900 0.011 0.000 1.203 9 G CA -1.116 43.991 45.100 0.012 0.000 0.835 9 G HN -0.235 7.990 8.290 -0.001 0.065 0.543 10 K N 1.247 121.655 120.400 0.014 0.000 2.152 10 K HA -0.270 4.057 4.320 0.011 0.000 0.206 10 K C 0.403 177.008 176.600 0.008 0.000 1.048 10 K CA 2.652 58.946 56.287 0.011 0.000 0.933 10 K CB 0.022 32.530 32.500 0.012 0.000 0.721 10 K HN 0.358 8.618 8.250 0.018 0.000 0.447 11 T N -3.092 111.466 114.554 0.007 0.000 2.987 11 T HA 0.032 4.385 4.350 0.005 0.000 0.248 11 T C -0.857 173.846 174.700 0.004 0.000 0.997 11 T CA 0.829 62.932 62.100 0.004 0.000 1.013 11 T CB 0.848 69.718 68.868 0.002 0.000 1.077 11 T HN -0.567 7.656 8.240 0.007 0.021 0.483 12 L N 1.811 123.036 121.223 0.004 0.000 2.295 12 L HA 0.180 4.524 4.340 0.007 0.000 0.285 12 L C -1.849 175.028 176.870 0.011 0.000 1.035 12 L CA -0.311 54.532 54.840 0.005 0.000 0.806 12 L CB 1.266 43.322 42.059 -0.005 0.000 1.214 12 L HN -0.400 7.832 8.230 0.004 0.000 0.426 13 K N -0.019 120.391 120.400 0.018 0.000 2.305 13 K HA 0.625 5.035 4.320 0.012 -0.082 0.268 13 K C -0.803 175.814 176.600 0.029 0.000 1.034 13 K CA -1.709 54.588 56.287 0.017 0.000 0.879 13 K CB 4.510 37.015 32.500 0.008 0.000 1.506 13 K HN 0.035 8.298 8.250 0.021 0.000 0.425 14 G N -0.853 107.958 108.800 0.018 0.000 2.270 14 G HA2 -0.112 3.855 3.960 0.012 0.000 0.268 14 G HA3 -0.112 3.869 3.960 0.035 0.000 0.268 14 G C -2.825 172.078 174.900 0.005 0.000 1.312 14 G CA -0.277 44.834 45.100 0.019 0.000 1.050 14 G HN -0.240 8.054 8.290 0.006 0.000 0.474 15 E N -0.870 119.329 120.200 -0.002 0.000 2.446 15 E HA 0.887 5.383 4.350 -0.025 -0.161 0.276 15 E C -1.743 174.824 176.600 -0.055 0.000 0.969 15 E CA -1.720 54.666 56.400 -0.022 0.000 0.800 15 E CB 3.692 33.384 29.700 -0.014 0.000 1.341 15 E HN -0.054 8.308 8.360 0.004 0.000 0.460 16 T N -0.433 114.079 114.554 -0.069 0.000 2.957 16 T HA 0.327 4.600 4.350 -0.128 0.000 0.336 16 T C -2.283 172.385 174.700 -0.052 0.000 1.462 16 T CA -0.848 61.176 62.100 -0.127 0.000 1.073 16 T CB 1.862 70.555 68.868 -0.292 0.000 1.319 16 T HN 0.523 8.741 8.240 -0.037 0.000 0.485 17 T N 1.107 115.636 114.554 -0.043 0.000 2.906 17 T HA 0.702 5.226 4.350 0.104 -0.111 0.295 17 T C -1.527 173.192 174.700 0.032 0.000 1.075 17 T CA -2.289 59.833 62.100 0.037 0.000 1.005 17 T CB 3.008 71.893 68.868 0.028 0.000 1.136 17 T HN 0.062 8.253 8.240 -0.081 0.000 0.498 18 T N 0.492 115.114 114.554 0.113 0.000 2.841 18 T HA 0.220 4.596 4.350 0.044 0.000 0.296 18 T C -2.663 172.105 174.700 0.114 0.000 1.166 18 T CA -0.782 61.382 62.100 0.108 0.000 1.007 18 T CB 2.284 71.233 68.868 0.135 0.000 1.253 18 T HN -0.139 8.221 8.240 0.200 0.000 0.511 19 E N 1.081 121.330 120.200 0.081 0.000 2.185 19 E HA 0.265 4.546 4.350 -0.114 0.000 0.261 19 E C -1.718 174.950 176.600 0.113 0.000 0.879 19 E CA -1.220 55.189 56.400 0.015 0.000 0.756 19 E CB 1.503 31.190 29.700 -0.021 0.000 1.152 19 E HN 0.192 8.597 8.360 0.076 0.000 0.416 20 A N 4.993 127.942 122.820 0.214 0.000 2.557 20 A HA 0.295 4.703 4.320 0.146 0.000 0.292 20 A C -0.854 176.905 177.584 0.292 0.000 1.139 20 A CA -0.523 51.668 52.037 0.256 0.000 0.665 20 A CB 1.566 20.746 19.000 0.300 0.000 1.285 20 A HN -0.173 8.068 8.150 0.151 0.000 0.433 21 V N -3.523 116.510 119.914 0.198 0.000 2.332 21 V HA -0.255 3.944 4.120 0.133 0.000 0.248 21 V C -0.826 175.425 176.094 0.262 0.000 1.055 21 V CA 1.940 64.340 62.300 0.167 0.000 1.038 21 V CB 0.402 32.283 31.823 0.096 0.000 0.651 21 V HN 0.197 8.474 8.190 0.146 0.000 0.450 22 D N -3.426 117.137 120.400 0.271 0.000 2.599 22 D HA 0.140 5.063 4.640 0.472 0.000 0.252 22 D C -0.186 175.871 176.300 -0.406 0.000 1.232 22 D CA -0.991 53.122 54.000 0.188 0.000 0.819 22 D CB 2.034 42.859 40.800 0.042 0.000 1.401 22 D HN -0.785 7.700 8.370 0.204 0.008 0.429 23 A N 0.580 122.769 122.820 -1.051 0.000 2.019 23 A HA -0.323 2.445 4.320 -2.586 0.000 0.219 23 A C 1.254 178.498 177.584 -0.568 0.000 1.164 23 A CA 3.177 54.364 52.037 -1.417 0.000 0.644 23 A CB -0.240 18.421 19.000 -0.564 0.000 0.805 23 A HN 0.596 8.433 8.150 -0.521 0.000 0.449 24 A N -2.328 120.299 122.820 -0.321 0.000 1.877 24 A HA -0.198 3.979 4.320 -0.238 0.000 0.216 24 A C 2.363 179.812 177.584 -0.226 0.000 1.186 24 A CA 3.344 55.246 52.037 -0.226 0.000 0.620 24 A CB -0.896 18.026 19.000 -0.131 0.000 0.822 24 A HN 0.316 8.273 8.150 -0.276 0.028 0.443 25 T N 0.978 115.429 114.554 -0.172 0.000 2.737 25 T HA -0.364 3.930 4.350 -0.094 0.000 0.265 25 T C 1.646 176.278 174.700 -0.114 0.000 1.038 25 T CA 4.584 66.622 62.100 -0.104 0.000 1.144 25 T CB -0.214 68.636 68.868 -0.030 0.000 0.866 25 T HN -0.774 7.369 8.240 -0.162 0.000 0.434 26 A N 1.036 123.775 122.820 -0.135 0.000 1.851 26 A HA -0.387 3.942 4.320 0.015 0.000 0.216 26 A C 1.319 178.807 177.584 -0.160 0.000 1.195 26 A CA 3.289 55.284 52.037 -0.070 0.000 0.622 26 A CB -0.954 18.067 19.000 0.034 0.000 0.831 26 A HN -0.422 7.615 8.150 -0.189 0.000 0.444 27 E N -2.020 117.966 120.200 -0.357 0.000 2.169 27 E HA -0.430 3.719 4.350 -0.335 0.000 0.202 27 E C 2.145 178.622 176.600 -0.206 0.000 1.016 27 E CA 3.534 59.688 56.400 -0.410 0.000 0.817 27 E CB -0.197 28.985 29.700 -0.865 0.000 0.736 27 E HN 0.251 8.215 8.360 -0.479 0.109 0.462 28 K N -2.105 118.171 120.400 -0.207 0.000 2.057 28 K HA -0.267 3.930 4.320 -0.205 0.000 0.207 28 K C 2.550 179.114 176.600 -0.059 0.000 1.049 28 K CA 3.006 59.202 56.287 -0.152 0.000 0.931 28 K CB -0.264 32.159 32.500 -0.128 0.000 0.714 28 K HN -0.716 7.376 8.250 -0.225 0.023 0.440 29 V N 0.734 120.630 119.914 -0.030 0.000 2.427 29 V HA -0.384 3.921 4.120 0.028 -0.168 0.248 29 V C 1.917 178.061 176.094 0.084 0.000 1.051 29 V CA 3.517 65.832 62.300 0.025 0.000 1.048 29 V CB 0.002 31.838 31.823 0.022 0.000 0.666 29 V HN -0.009 8.057 8.190 -0.055 0.091 0.456 30 L N -1.502 119.771 121.223 0.085 0.000 2.141 30 L HA -0.315 4.103 4.340 0.130 0.000 0.209 30 L C 2.093 179.186 176.870 0.371 0.000 1.094 30 L CA 2.925 57.867 54.840 0.169 0.000 0.763 30 L CB -1.638 40.470 42.059 0.082 0.000 0.908 30 L HN 0.263 8.423 8.230 0.022 0.084 0.437 31 K N 0.019 120.636 120.400 0.360 0.000 2.057 31 K HA -0.341 4.380 4.320 0.668 0.000 0.207 31 K C 2.768 179.486 176.600 0.197 0.000 1.049 31 K CA 3.160 59.635 56.287 0.314 0.000 0.931 31 K CB -0.466 31.979 32.500 -0.092 0.000 0.714 31 K HN 0.176 8.327 8.250 0.187 0.211 0.440 32 Q N -1.637 118.239 119.800 0.126 0.000 2.096 32 Q HA -0.365 4.006 4.340 0.051 0.000 0.204 32 Q C 2.515 178.590 176.000 0.126 0.000 0.982 32 Q CA 3.109 58.967 55.803 0.092 0.000 0.850 32 Q CB -0.016 28.766 28.738 0.073 0.000 0.901 32 Q HN -0.593 7.657 8.270 0.100 0.080 0.422 33 Y N 0.413 120.749 120.300 0.061 0.000 2.181 33 Y HA -0.306 4.265 4.550 0.035 0.000 0.288 33 Y C 1.976 177.912 175.900 0.059 0.000 1.146 33 Y CA 3.062 61.191 58.100 0.049 0.000 1.164 33 Y CB 0.161 38.646 38.460 0.041 0.000 0.982 33 Y HN -0.608 7.760 8.280 0.311 0.099 0.515 34 I N -1.981 118.678 120.570 0.148 0.000 2.493 34 I HA -0.548 3.612 4.170 -0.017 0.000 0.254 34 I C 1.842 177.965 176.117 0.011 0.000 1.160 34 I CA 2.481 63.832 61.300 0.085 0.000 1.445 34 I CB -1.386 36.808 38.000 0.323 0.000 1.086 34 I HN -0.151 8.151 8.210 0.320 0.100 0.433 35 N N -0.332 118.383 118.700 0.025 0.000 2.272 35 N HA -0.311 4.437 4.740 0.015 0.000 0.185 35 N C 1.307 176.787 175.510 -0.050 0.000 1.014 35 N CA 3.097 56.145 53.050 -0.002 0.000 0.870 35 N CB -0.064 38.426 38.487 0.005 0.000 0.975 35 N HN 0.063 8.343 8.380 0.065 0.140 0.433 36 D N -2.123 118.208 120.400 -0.114 0.000 2.137 36 D HA -0.077 4.511 4.640 -0.087 0.000 0.202 36 D C 1.036 177.251 176.300 -0.141 0.000 0.970 36 D CA 2.311 56.229 54.000 -0.137 0.000 0.837 36 D CB 0.283 40.958 40.800 -0.208 0.000 0.981 36 D HN -0.468 7.677 8.370 -0.149 0.136 0.475 37 N N -2.124 116.463 118.700 -0.188 0.000 2.354 37 N HA -0.090 4.579 4.740 -0.119 0.000 0.179 37 N C 1.081 176.556 175.510 -0.058 0.000 1.021 37 N CA 0.501 53.473 53.050 -0.130 0.000 0.887 37 N CB 0.881 39.273 38.487 -0.157 0.000 0.974 37 N HN -0.775 7.374 8.380 -0.257 0.076 0.437 38 G N -1.683 107.095 108.800 -0.036 0.000 2.171 38 G HA2 -0.398 3.565 3.960 0.005 0.000 0.238 38 G HA3 -0.398 3.557 3.960 -0.008 0.000 0.238 38 G C -0.618 174.295 174.900 0.023 0.000 1.039 38 G CA 0.289 45.387 45.100 -0.002 0.000 0.759 38 G HN 0.273 8.513 8.290 -0.048 0.021 0.501 39 I N 0.147 120.741 120.570 0.041 0.000 2.692 39 I HA 0.120 4.325 4.170 0.057 0.000 0.285 39 I C -2.263 173.943 176.117 0.148 0.000 1.191 39 I CA -2.295 59.046 61.300 0.068 0.000 1.128 39 I CB -2.368 35.655 38.000 0.038 0.000 1.585 39 I HN -0.692 7.537 8.210 0.032 0.000 0.558 40 D N 4.167 124.664 120.400 0.161 0.000 2.408 40 D HA 0.201 5.121 4.640 0.467 0.000 0.243 40 D C -1.309 175.109 176.300 0.198 0.000 1.075 40 D CA -0.672 53.483 54.000 0.258 0.000 0.832 40 D CB 2.498 43.394 40.800 0.160 0.000 1.162 40 D HN -0.397 8.038 8.370 0.108 0.000 0.515 41 G N 3.924 112.889 108.800 0.276 0.000 2.861 41 G HA2 0.212 4.242 3.960 0.118 0.000 0.140 41 G HA3 0.212 4.457 3.960 0.158 -0.191 0.140 41 G C -1.595 173.437 174.900 0.221 0.000 1.440 41 G CA 0.838 46.047 45.100 0.182 0.000 0.907 41 G HN 0.120 8.691 8.290 0.468 0.000 0.686 42 E N 1.861 122.240 120.200 0.298 0.000 2.244 42 E HA 0.392 4.893 4.350 0.251 0.000 0.260 42 E C -1.005 175.887 176.600 0.488 0.000 0.884 42 E CA -1.173 55.412 56.400 0.307 0.000 0.777 42 E CB 2.300 32.107 29.700 0.178 0.000 1.197 42 E HN -0.365 8.158 8.360 0.272 0.000 0.416 43 W N 3.028 124.400 121.300 0.120 0.000 2.390 43 W HA 0.163 4.965 4.660 0.181 -0.034 0.362 43 W C -0.249 176.404 176.519 0.223 0.000 1.206 43 W CA -1.148 56.315 57.345 0.196 0.000 1.355 43 W CB 1.414 31.017 29.460 0.238 0.000 1.278 43 W HN 0.182 8.678 8.180 0.528 0.000 0.653 44 T N -2.326 112.509 114.554 0.468 0.000 3.105 44 T HA 0.109 4.618 4.350 0.264 0.000 0.321 44 T C -1.816 172.952 174.700 0.113 0.000 1.135 44 T CA -1.305 60.950 62.100 0.258 0.000 1.053 44 T CB 2.630 71.573 68.868 0.125 0.000 1.133 44 T HN -0.428 8.192 8.240 0.483 -0.090 0.463 45 Y N 5.842 125.959 120.300 -0.306 0.000 2.326 45 Y HA 0.197 4.094 4.550 -1.338 -0.150 0.324 45 Y C -1.176 174.446 175.900 -0.463 0.000 1.291 45 Y CA -0.741 56.833 58.100 -0.878 0.000 1.348 45 Y CB 1.536 39.320 38.460 -1.127 0.000 1.294 45 Y HN 0.240 8.553 8.280 0.056 0.000 0.525 46 D N 3.146 122.680 120.400 -1.444 0.000 2.863 46 D HA 0.219 4.509 4.640 -0.584 0.000 0.245 46 D C -0.894 174.782 176.300 -1.041 0.000 1.211 46 D CA -0.402 53.066 54.000 -0.887 0.000 0.888 46 D CB 3.203 43.700 40.800 -0.505 0.000 1.483 46 D HN -0.270 6.774 8.370 -2.209 0.000 0.533 47 D N 3.127 123.172 120.400 -0.590 0.000 2.371 47 D HA -0.223 4.221 4.640 -0.328 0.000 0.221 47 D C 0.942 177.114 176.300 -0.213 0.000 0.986 47 D CA 1.315 55.119 54.000 -0.328 0.000 0.899 47 D CB 0.295 41.008 40.800 -0.144 0.000 0.902 47 D HN 0.339 8.454 8.370 -0.425 0.000 0.530 48 A N -1.045 121.638 122.820 -0.229 0.000 1.829 48 A HA -0.149 4.111 4.320 -0.100 0.000 0.216 48 A C 0.942 178.467 177.584 -0.099 0.000 1.207 48 A CA 2.124 54.079 52.037 -0.136 0.000 0.622 48 A CB -0.369 18.549 19.000 -0.137 0.000 0.846 48 A HN -0.223 7.679 8.150 -0.296 0.070 0.447 49 T N -3.134 111.356 114.554 -0.106 0.000 3.487 49 T HA 0.046 4.387 4.350 -0.016 0.000 0.287 49 T C -1.206 173.503 174.700 0.015 0.000 1.004 49 T CA -0.595 61.484 62.100 -0.035 0.000 0.977 49 T CB 0.085 68.938 68.868 -0.025 0.000 1.180 49 T HN -0.181 7.966 8.240 -0.154 0.000 0.490 50 K N -1.674 118.707 120.400 -0.031 0.000 3.244 50 K HA -0.490 3.935 4.320 0.052 -0.074 0.270 50 K C -1.198 175.507 176.600 0.176 0.000 1.016 50 K CA 1.036 57.431 56.287 0.181 0.000 0.754 50 K CB -2.905 29.907 32.500 0.519 0.000 1.326 50 K HN -0.297 7.866 8.250 -0.146 0.000 0.465 51 T N -0.996 113.457 114.554 -0.168 0.000 2.891 51 T HA -0.001 4.506 4.350 0.207 -0.033 0.294 51 T C -1.014 173.571 174.700 -0.192 0.000 1.065 51 T CA 0.706 62.792 62.100 -0.022 0.000 0.936 51 T CB 1.552 70.369 68.868 -0.086 0.000 1.415 51 T HN -0.670 7.330 8.240 -0.401 0.000 0.572 52 W N -3.278 118.053 121.300 0.052 0.000 2.871 52 W HA 0.272 5.209 4.660 0.167 -0.176 0.416 52 W C -1.052 175.431 176.519 -0.060 0.000 1.108 52 W CA -0.103 57.286 57.345 0.073 0.000 1.179 52 W CB 4.363 33.877 29.460 0.090 0.000 1.479 52 W HN -0.059 8.232 8.180 0.186 0.000 0.598 53 T N -0.673 114.006 114.554 0.209 0.000 2.739 53 T HA 0.357 4.773 4.350 -0.106 -0.130 0.303 53 T C -1.964 172.478 174.700 -0.430 0.000 1.389 53 T CA -0.668 61.392 62.100 -0.067 0.000 1.001 53 T CB 2.845 71.736 68.868 0.037 0.000 1.436 53 T HN -0.006 8.507 8.240 0.454 0.000 0.500 54 V N 1.431 121.108 119.914 -0.396 0.000 3.266 54 V HA 0.221 4.246 4.120 -0.358 -0.120 0.246 54 V C -2.598 173.441 176.094 -0.093 0.000 0.914 54 V CA -0.260 61.730 62.300 -0.516 0.000 1.015 54 V CB 1.676 32.831 31.823 -1.112 0.000 0.975 54 V HN 0.450 8.515 8.190 -0.209 0.000 0.512 55 T N 10.027 124.608 114.554 0.046 0.000 2.806 55 T HA 0.310 4.884 4.350 0.023 -0.210 0.290 55 T C -0.723 174.032 174.700 0.091 0.000 0.966 55 T CA -0.078 62.056 62.100 0.055 0.000 1.060 55 T CB 0.950 69.854 68.868 0.060 0.000 0.927 55 T HN 0.052 8.357 8.240 0.108 0.000 0.485 56 E N 0.000 120.240 120.200 0.067 0.000 0.000 56 E HA 0.000 4.406 4.350 0.093 0.000 0.000 56 E CA 0.000 56.442 56.400 0.071 0.000 0.000 56 E CB 0.000 29.728 29.700 0.046 0.000 0.000 56 E HN 0.000 8.387 8.360 0.045 0.000 0.000