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 2jot_1_A DATA FIRST_RESID 1 DATA SEQUENCE IDTcRLPSDR GRcKASFERW YFNGRTcAKF IYGGcGGNGN KFPTQEAcMK DATA SEQUENCE RcAKA 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 I HA 0.000 4.119 4.170 -0.086 0.000 0.288 1 I C 0.000 176.069 176.117 -0.080 0.000 1.063 1 I CA 0.000 61.253 61.300 -0.079 0.000 1.566 1 I CB 0.000 37.942 38.000 -0.097 0.000 1.214 2 D N 4.575 124.933 120.400 -0.071 0.000 2.369 2 D HA 0.113 4.725 4.640 -0.046 0.000 0.211 2 D C 0.467 176.726 176.300 -0.068 0.000 1.077 2 D CA 1.165 55.132 54.000 -0.054 0.000 0.842 2 D CB 0.403 41.184 40.800 -0.032 0.000 0.947 2 D HN 0.145 8.476 8.370 -0.066 0.000 0.509 3 T N 1.976 116.457 114.554 -0.121 0.000 2.978 3 T HA -0.010 4.300 4.350 -0.067 0.000 0.262 3 T C 1.516 176.094 174.700 -0.203 0.000 1.063 3 T CA 2.546 64.561 62.100 -0.141 0.000 1.140 3 T CB -0.187 68.579 68.868 -0.171 0.000 0.886 3 T HN 0.058 8.154 8.240 -0.141 0.059 0.470 4 c N -1.161 117.250 118.600 -0.315 0.000 2.491 4 c HA -0.153 4.231 4.570 -0.309 0.000 0.277 4 c C 0.270 174.373 174.090 0.021 0.000 1.455 4 c CA 0.877 57.064 56.329 -0.237 0.000 1.758 4 c CB -1.975 40.395 42.510 -0.233 0.000 1.745 4 c HN 0.326 8.376 8.230 -0.300 0.000 0.558 5 R N -2.811 117.689 120.500 0.000 0.000 2.173 5 R HA -0.036 4.337 4.340 0.055 0.000 0.208 5 R C -0.095 176.242 176.300 0.062 0.000 1.035 5 R CA 0.070 56.192 56.100 0.037 0.000 1.004 5 R CB 0.130 30.438 30.300 0.013 0.000 0.917 5 R HN -0.682 7.380 8.270 -0.044 0.181 0.462 6 L N 2.350 123.608 121.223 0.058 0.000 2.540 6 L HA 0.062 4.432 4.340 0.051 0.000 0.276 6 L C -1.611 175.323 176.870 0.106 0.000 1.212 6 L CA -2.087 52.794 54.840 0.069 0.000 0.893 6 L CB -0.844 41.250 42.059 0.058 0.000 1.138 6 L HN -0.785 7.465 8.230 0.034 0.000 0.491 7 P HA 0.095 4.592 4.420 0.128 0.000 0.286 7 P C -1.521 175.820 177.300 0.068 0.000 1.321 7 P CA -0.696 62.459 63.100 0.091 0.000 0.790 7 P CB 0.035 31.774 31.700 0.064 0.000 0.897 8 S N 4.550 120.305 115.700 0.091 0.000 2.523 8 S HA -0.060 4.395 4.470 -0.024 0.000 0.275 8 S C -0.578 173.970 174.600 -0.085 0.000 1.281 8 S CA 0.304 58.509 58.200 0.008 0.000 1.050 8 S CB 0.963 64.201 63.200 0.062 0.000 0.937 8 S HN -0.163 8.360 8.310 0.155 -0.120 0.492 9 D N 5.068 125.366 120.400 -0.169 0.000 2.283 9 D HA 0.107 4.633 4.640 -0.189 0.000 0.248 9 D C -0.691 175.386 176.300 -0.371 0.000 1.072 9 D CA -0.150 53.730 54.000 -0.200 0.000 0.929 9 D CB 1.604 42.362 40.800 -0.070 0.000 1.182 9 D HN -0.106 8.178 8.370 -0.143 0.000 0.433 10 R N 1.563 121.801 120.500 -0.437 0.000 2.276 10 R HA -0.067 3.914 4.340 -0.598 0.000 0.196 10 R C 1.365 177.639 176.300 -0.043 0.000 0.961 10 R CA -0.213 55.612 56.100 -0.459 0.000 1.024 10 R CB -0.071 29.830 30.300 -0.665 0.000 0.940 10 R HN 0.312 8.371 8.270 -0.353 0.000 0.480 11 G N 2.051 110.837 108.800 -0.024 0.000 2.193 11 G HA2 -0.286 3.653 3.960 -0.034 0.000 0.232 11 G HA3 -0.286 3.667 3.960 -0.012 0.000 0.232 11 G C -0.265 174.580 174.900 -0.092 0.000 0.628 11 G CA -0.262 44.817 45.100 -0.035 0.000 1.056 11 G HN 0.265 nan 8.290 nan 0.000 0.328 12 R N 2.108 122.557 120.500 -0.085 0.000 2.127 12 R HA -0.473 3.808 4.340 -0.098 0.000 0.228 12 R C 0.547 176.795 176.300 -0.086 0.000 1.125 12 R CA 2.314 58.362 56.100 -0.086 0.000 0.904 12 R CB 0.469 30.728 30.300 -0.068 0.000 0.831 12 R HN 0.051 8.276 8.270 -0.075 0.000 0.431 13 c N -3.755 114.803 118.600 -0.070 0.000 0.168 13 c HA -0.303 4.235 4.570 -0.052 0.000 0.017 13 c C 1.064 175.113 174.090 -0.068 0.000 0.171 13 c CA 0.850 57.140 56.329 -0.065 0.000 0.499 13 c CB -0.780 41.687 42.510 -0.071 0.000 3.212 13 c HN 0.173 8.367 8.230 -0.060 0.000 1.118 14 K N 2.020 122.381 120.400 -0.064 0.000 2.437 14 K HA 0.137 4.418 4.320 -0.065 0.000 0.198 14 K C -0.430 176.121 176.600 -0.082 0.000 1.024 14 K CA 0.293 56.541 56.287 -0.064 0.000 1.148 14 K CB -0.261 32.211 32.500 -0.048 0.000 0.860 14 K HN 0.420 8.635 8.250 -0.059 0.000 0.515 15 A N 0.444 123.206 122.820 -0.097 0.000 2.309 15 A HA 0.264 4.507 4.320 -0.128 0.000 0.317 15 A C -1.524 175.961 177.584 -0.165 0.000 1.134 15 A CA -1.453 50.513 52.037 -0.119 0.000 0.866 15 A CB 1.982 20.935 19.000 -0.078 0.000 1.329 15 A HN -0.606 7.392 8.150 -0.096 0.094 0.477 16 S N -1.300 114.249 115.700 -0.251 0.000 2.891 16 S HA -0.001 4.379 4.470 -0.150 0.000 0.141 16 S C -1.968 172.424 174.600 -0.347 0.000 0.993 16 S CA 0.354 58.407 58.200 -0.244 0.000 1.051 16 S CB -0.561 62.502 63.200 -0.228 0.000 1.657 16 S HN 0.127 8.237 8.310 -0.333 0.000 0.482 17 F N 2.818 122.738 119.950 -0.050 0.000 2.482 17 F HA 0.131 4.657 4.527 -0.003 0.000 0.331 17 F C -1.359 174.471 175.800 0.051 0.000 1.115 17 F CA -1.272 56.724 58.000 -0.006 0.000 0.955 17 F CB 3.378 42.369 39.000 -0.015 0.000 1.136 17 F HN -0.880 7.451 8.300 0.051 0.000 0.452 18 E N 3.848 124.203 120.200 0.260 0.000 2.290 18 E HA 0.494 5.222 4.350 0.184 -0.268 0.277 18 E C -0.619 176.066 176.600 0.141 0.000 1.035 18 E CA -0.340 56.152 56.400 0.154 0.000 0.873 18 E CB 0.377 30.097 29.700 0.033 0.000 1.029 18 E HN 0.293 8.820 8.360 0.278 0.000 0.419 19 R N 2.980 123.584 120.500 0.173 0.000 2.869 19 R HA 0.534 5.076 4.340 0.109 -0.137 0.263 19 R C -1.957 174.316 176.300 -0.044 0.000 1.066 19 R CA -2.962 53.239 56.100 0.167 0.000 0.960 19 R CB 3.129 33.688 30.300 0.431 0.000 1.221 19 R HN 0.128 8.581 8.270 0.305 0.000 0.474 20 W N -2.870 118.537 121.300 0.180 0.000 2.639 20 W HA 0.622 5.380 4.660 -0.204 -0.220 0.347 20 W C -0.218 176.298 176.519 -0.004 0.000 1.067 20 W CA -1.759 55.555 57.345 -0.052 0.000 1.218 20 W CB 2.550 31.909 29.460 -0.170 0.000 1.393 20 W HN 0.530 8.970 8.180 0.433 0.000 0.557 21 Y N -6.669 113.528 120.300 -0.172 0.000 2.597 21 Y HA 0.672 5.214 4.550 -0.273 -0.156 0.340 21 Y C -1.835 173.890 175.900 -0.292 0.000 1.097 21 Y CA -3.007 54.936 58.100 -0.262 0.000 1.037 21 Y CB 2.016 40.341 38.460 -0.224 0.000 1.305 21 Y HN -0.001 7.849 8.280 -0.717 0.000 0.463 22 F N -2.823 117.215 119.950 0.147 0.000 2.412 22 F HA 0.042 4.660 4.527 -0.023 -0.105 0.348 22 F C -0.166 175.669 175.800 0.058 0.000 1.102 22 F CA -0.044 57.987 58.000 0.052 0.000 1.196 22 F CB 0.788 39.837 39.000 0.081 0.000 1.144 22 F HN -0.461 8.088 8.300 0.272 -0.086 0.541 23 N N 2.618 121.412 118.700 0.158 0.000 2.844 23 N HA 0.179 5.017 4.740 0.163 0.000 0.268 23 N C 1.609 177.177 175.510 0.095 0.000 1.574 23 N CA -0.269 52.849 53.050 0.113 0.000 0.838 23 N CB 0.516 39.020 38.487 0.027 0.000 1.177 23 N HN 0.567 8.919 8.380 0.124 0.103 0.495 24 G N 6.420 115.286 108.800 0.110 0.000 4.148 24 G HA2 -0.324 3.672 3.960 0.061 0.000 0.221 24 G HA3 -0.324 3.669 3.960 0.056 0.000 0.221 24 G C -0.188 174.748 174.900 0.059 0.000 1.373 24 G CA 0.985 46.126 45.100 0.069 0.000 0.940 24 G HN 0.377 nan 8.290 nan 0.000 0.610 25 R N -0.264 120.271 120.500 0.059 0.000 2.769 25 R HA 0.197 4.566 4.340 0.048 0.000 0.191 25 R C -0.501 175.829 176.300 0.050 0.000 0.881 25 R CA -0.035 56.093 56.100 0.046 0.000 1.133 25 R CB 1.930 32.243 30.300 0.022 0.000 1.607 25 R HN 0.093 8.320 8.270 0.056 0.076 0.613 26 T N 0.799 115.371 114.554 0.031 0.000 2.923 26 T HA 0.378 4.723 4.350 -0.008 0.000 0.281 26 T C -1.447 173.237 174.700 -0.027 0.000 0.995 26 T CA -1.520 60.578 62.100 -0.004 0.000 0.985 26 T CB 1.332 70.188 68.868 -0.021 0.000 1.114 26 T HN -0.650 7.608 8.240 0.030 0.000 0.548 27 c N -0.446 118.099 118.600 -0.092 0.000 2.365 27 c HA 0.828 5.411 4.570 -0.224 -0.148 0.374 27 c C -0.248 173.696 174.090 -0.244 0.000 1.318 27 c CA -1.039 55.182 56.329 -0.181 0.000 2.239 27 c CB 1.942 44.337 42.510 -0.191 0.000 2.144 27 c HN 0.253 8.431 8.230 -0.087 0.000 0.581 28 A N -1.226 121.280 122.820 -0.525 0.000 2.568 28 A HA 0.580 4.662 4.320 -0.398 0.000 0.291 28 A C -2.865 174.045 177.584 -1.123 0.000 1.159 28 A CA -0.586 50.926 52.037 -0.875 0.000 0.679 28 A CB 3.016 21.251 19.000 -1.274 0.000 1.285 28 A HN 0.330 8.150 8.150 -0.550 0.000 0.428 29 K N -0.728 119.193 120.400 -0.798 0.000 2.525 29 K HA 0.982 5.190 4.320 -0.557 -0.222 0.254 29 K C -1.611 175.013 176.600 0.039 0.000 0.934 29 K CA -1.178 54.803 56.287 -0.510 0.000 0.802 29 K CB 3.803 35.830 32.500 -0.789 0.000 1.295 29 K HN -0.141 7.812 8.250 -0.495 0.000 0.433 30 F N -0.856 119.196 119.950 0.171 0.000 2.877 30 F HA 0.291 4.832 4.527 0.023 0.000 0.319 30 F C -2.747 173.060 175.800 0.012 0.000 1.174 30 F CA -2.919 55.113 58.000 0.053 0.000 0.903 30 F CB 1.455 40.444 39.000 -0.019 0.000 1.357 30 F HN 0.159 8.653 8.300 0.322 0.000 0.472 31 I N 0.133 120.819 120.570 0.193 0.000 2.260 31 I HA 0.071 4.424 4.170 0.121 -0.110 0.297 31 I C -1.186 174.899 176.117 -0.052 0.000 1.143 31 I CA -0.970 60.366 61.300 0.060 0.000 1.271 31 I CB -1.644 36.349 38.000 -0.011 0.000 1.461 31 I HN 0.219 8.519 8.210 0.150 0.000 0.530 32 Y N 10.189 130.418 120.300 -0.119 0.000 2.595 32 Y HA 0.248 4.634 4.550 -0.435 -0.097 0.347 32 Y C 1.253 177.126 175.900 -0.044 0.000 1.025 32 Y CA -1.835 56.139 58.100 -0.211 0.000 1.295 32 Y CB -0.680 37.730 38.460 -0.084 0.000 1.147 32 Y HN 0.383 8.761 8.280 0.278 0.069 0.515 33 G N 5.677 114.318 108.800 -0.265 0.000 2.479 33 G HA2 -0.229 3.637 3.960 -0.157 0.000 0.220 33 G HA3 -0.229 3.605 3.960 -0.210 0.000 0.220 33 G C 0.785 175.385 174.900 -0.500 0.000 1.115 33 G CA 0.154 45.088 45.100 -0.277 0.000 0.757 33 G HN 0.531 nan 8.290 nan 0.000 0.560 34 G N 0.134 108.210 108.800 -1.207 0.000 2.175 34 G HA2 -0.128 2.475 3.960 -2.261 0.000 0.182 34 G HA3 -0.128 3.455 3.960 -0.628 0.000 0.182 34 G C -1.372 173.240 174.900 -0.480 0.000 1.003 34 G CA -0.673 43.689 45.100 -1.229 0.000 0.666 34 G HN -0.073 nan 8.290 nan 0.000 0.506 35 c N 1.172 119.640 118.600 -0.220 0.000 2.264 35 c HA 0.119 4.701 4.570 0.020 0.000 0.322 35 c C 0.789 174.990 174.090 0.185 0.000 1.210 35 c CA -1.479 54.863 56.329 0.022 0.000 1.539 35 c CB -1.739 40.752 42.510 -0.033 0.000 2.167 35 c HN 0.006 8.048 8.230 -0.315 0.000 0.463 36 G N 5.142 114.057 108.800 0.193 0.000 2.662 36 G HA2 -0.084 3.915 3.960 0.065 0.000 0.558 36 G HA3 -0.084 3.919 3.960 0.072 0.000 0.558 36 G C -1.100 173.841 174.900 0.068 0.000 1.081 36 G CA -0.586 44.581 45.100 0.113 0.000 1.261 36 G HN 0.310 nan 8.290 nan 0.000 0.559 37 G N 2.280 111.113 108.800 0.056 0.000 2.755 37 G HA2 0.410 4.318 3.960 -0.087 0.000 0.297 37 G HA3 0.410 4.354 3.960 -0.026 0.000 0.297 37 G C -2.087 172.815 174.900 0.003 0.000 1.441 37 G CA 0.506 45.593 45.100 -0.022 0.000 0.964 37 G HN -0.214 nan 8.290 nan 0.000 0.540 38 N N 1.464 120.158 118.700 -0.011 0.000 3.490 38 N HA 0.012 4.750 4.740 -0.004 0.000 0.213 38 N C 1.433 176.932 175.510 -0.019 0.000 1.237 38 N CA -0.226 52.822 53.050 -0.004 0.000 1.142 38 N CB 0.969 39.462 38.487 0.010 0.000 1.246 38 N HN 0.586 8.957 8.380 -0.015 0.000 0.684 39 G N -1.173 107.637 108.800 0.017 0.000 3.104 39 G HA2 0.155 4.100 3.960 -0.025 0.000 0.237 39 G HA3 0.155 4.136 3.960 0.035 0.000 0.237 39 G C -0.928 174.087 174.900 0.192 0.000 1.035 39 G CA -0.228 44.895 45.100 0.038 0.000 0.844 39 G HN -0.191 nan 8.290 nan 0.000 0.531 40 N N 0.449 119.290 118.700 0.235 0.000 2.415 40 N HA -0.059 5.174 4.740 0.823 0.000 0.176 40 N C -1.044 174.763 175.510 0.495 0.000 1.042 40 N CA 0.809 54.173 53.050 0.523 0.000 0.902 40 N CB 1.305 40.005 38.487 0.355 0.000 0.986 40 N HN -0.561 8.118 8.380 0.133 -0.219 0.447 41 K N -0.316 120.186 120.400 0.170 0.000 2.168 41 K HA -0.110 4.285 4.320 0.126 0.000 0.258 41 K C -1.362 175.228 176.600 -0.017 0.000 1.010 41 K CA 0.364 56.674 56.287 0.037 0.000 0.929 41 K CB 0.411 32.799 32.500 -0.187 0.000 0.998 41 K HN -0.535 7.731 8.250 0.079 0.032 0.479 42 F N 0.178 120.197 119.950 0.115 0.000 2.680 42 F HA 0.213 4.822 4.527 0.136 0.000 0.315 42 F C -2.871 173.046 175.800 0.196 0.000 1.099 42 F CA -1.435 56.639 58.000 0.123 0.000 1.033 42 F CB 2.982 41.990 39.000 0.014 0.000 1.285 42 F HN -0.375 8.067 8.300 0.237 0.000 0.457 43 P HA -0.037 4.569 4.420 0.310 0.000 0.214 43 P C -0.802 176.756 177.300 0.429 0.000 1.162 43 P CA 1.605 64.907 63.100 0.336 0.000 0.874 43 P CB 0.096 31.933 31.700 0.229 0.000 0.784 44 T N -5.319 109.444 114.554 0.349 0.000 2.940 44 T HA 0.127 4.775 4.350 0.497 0.000 0.288 44 T C 0.714 175.344 174.700 -0.116 0.000 1.033 44 T CA -2.644 59.597 62.100 0.236 0.000 1.033 44 T CB 2.172 71.083 68.868 0.071 0.000 1.079 44 T HN -0.486 7.940 8.240 0.310 0.000 0.496 45 Q N 2.365 121.667 119.800 -0.829 0.000 2.230 45 Q HA -0.318 3.508 4.340 -0.858 0.000 0.202 45 Q C 1.577 177.215 176.000 -0.604 0.000 0.963 45 Q CA 4.150 59.287 55.803 -1.111 0.000 0.866 45 Q CB -0.117 27.443 28.738 -1.963 0.000 0.931 45 Q HN 0.596 8.308 8.270 -0.931 0.000 0.452 46 E N -1.386 118.560 120.200 -0.423 0.000 2.130 46 E HA -0.321 3.858 4.350 -0.284 0.000 0.196 46 E C 1.430 177.856 176.600 -0.291 0.000 0.998 46 E CA 3.046 59.274 56.400 -0.287 0.000 0.806 46 E CB -0.392 29.199 29.700 -0.181 0.000 0.738 46 E HN 0.548 8.643 8.360 -0.389 0.032 0.459 47 A N -2.200 120.400 122.820 -0.367 0.000 1.975 47 A HA -0.077 4.016 4.320 -0.378 0.000 0.215 47 A C 1.680 178.825 177.584 -0.732 0.000 1.170 47 A CA 2.553 54.249 52.037 -0.568 0.000 0.656 47 A CB -0.618 17.923 19.000 -0.765 0.000 0.821 47 A HN -0.545 7.392 8.150 -0.327 0.017 0.449 48 c N -0.995 117.182 118.600 -0.705 0.000 2.440 48 c HA -0.378 3.603 4.570 -0.982 0.000 0.278 48 c C 1.727 175.681 174.090 -0.226 0.000 1.295 48 c CA 3.255 59.171 56.329 -0.688 0.000 1.738 48 c CB -1.534 40.544 42.510 -0.721 0.000 1.987 48 c HN -0.530 7.239 8.230 -0.609 0.095 0.492 49 M N -0.414 119.030 119.600 -0.261 0.000 2.334 49 M HA -0.211 4.209 4.480 -0.099 0.000 0.266 49 M C 1.657 177.900 176.300 -0.095 0.000 1.082 49 M CA 3.192 58.398 55.300 -0.156 0.000 1.141 49 M CB 0.207 32.682 32.600 -0.208 0.000 1.380 49 M HN 0.445 8.507 8.290 -0.357 0.014 0.440 50 K N -1.782 118.541 120.400 -0.129 0.000 2.366 50 K HA -0.240 4.035 4.320 -0.074 0.000 0.198 50 K C 1.797 178.368 176.600 -0.048 0.000 1.044 50 K CA 2.162 58.395 56.287 -0.091 0.000 0.973 50 K CB -0.089 32.345 32.500 -0.110 0.000 0.767 50 K HN -0.601 7.449 8.250 -0.197 0.081 0.475 51 R N -3.861 116.637 120.500 -0.004 0.000 2.175 51 R HA 0.026 4.363 4.340 -0.006 0.000 0.202 51 R C 0.366 176.665 176.300 -0.001 0.000 1.018 51 R CA 1.761 57.880 56.100 0.032 0.000 1.029 51 R CB 1.035 31.418 30.300 0.138 0.000 0.959 51 R HN -0.419 7.699 8.270 0.001 0.152 0.480 52 c N -3.447 115.204 118.600 0.085 0.000 3.095 52 c HA 0.292 4.839 4.570 -0.037 0.000 0.472 52 c C 0.671 174.774 174.090 0.022 0.000 1.348 52 c CA -0.179 56.171 56.329 0.036 0.000 2.206 52 c CB 1.630 44.220 42.510 0.133 0.000 3.088 52 c HN -0.544 7.785 8.230 0.164 0.000 0.599 53 A N -0.434 122.395 122.820 0.015 0.000 2.081 53 A HA -0.220 4.092 4.320 -0.013 0.000 0.214 53 A C 0.351 177.917 177.584 -0.030 0.000 1.158 53 A CA 2.538 54.564 52.037 -0.019 0.000 0.724 53 A CB 0.177 19.149 19.000 -0.047 0.000 0.826 53 A HN 0.217 8.278 8.150 0.030 0.107 0.463 54 K N -2.302 118.080 120.400 -0.031 0.000 2.313 54 K HA -0.047 4.253 4.320 -0.034 0.000 0.197 54 K C 0.258 176.842 176.600 -0.027 0.000 1.061 54 K CA 0.163 56.429 56.287 -0.034 0.000 0.980 54 K CB 0.970 33.444 32.500 -0.042 0.000 0.888 54 K HN 0.043 8.277 8.250 -0.026 0.000 0.502 55 A N 0.000 122.805 122.820 -0.025 0.000 2.254 55 A HA 0.000 4.306 4.320 -0.023 0.000 0.244 55 A CA 0.000 52.022 52.037 -0.026 0.000 0.836 55 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 55 A HN 0.000 8.136 8.150 -0.023 0.000 0.486