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 1shp_1_A DATA FIRST_RESID 1 DATA SEQUENCE SIcSEPKKVG RcKGYFPRFY FDSETGKcTP FIYGGcGGNG NNFETLHQcR DATA SEQUENCE AIcRA 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 S HA 0.000 4.486 4.470 0.027 0.000 0.327 1 S C 0.000 174.635 174.600 0.059 0.000 1.055 1 S CA 0.000 58.219 58.200 0.032 0.000 1.107 1 S CB 0.000 63.208 63.200 0.014 0.000 0.593 2 I N -3.226 117.389 120.570 0.075 0.000 2.502 2 I HA -0.327 3.883 4.170 0.066 0.000 0.258 2 I C 1.566 177.784 176.117 0.169 0.000 1.172 2 I CA 2.036 63.396 61.300 0.100 0.000 1.430 2 I CB -0.753 37.305 38.000 0.097 0.000 1.086 2 I HN 0.284 8.535 8.210 0.069 0.000 0.440 3 c N 0.348 119.056 118.600 0.179 0.000 2.381 3 c HA -0.394 4.427 4.570 0.418 0.000 0.273 3 c C 1.616 175.903 174.090 0.328 0.000 1.160 3 c CA 2.674 59.167 56.329 0.274 0.000 1.817 3 c CB -1.786 40.767 42.510 0.073 0.000 2.123 3 c HN -0.005 8.253 8.230 0.115 0.040 0.464 4 S N -2.816 112.991 115.700 0.178 0.000 2.481 4 S HA -0.127 4.435 4.470 0.152 0.000 0.231 4 S C 0.339 174.994 174.600 0.092 0.000 0.996 4 S CA 1.447 59.724 58.200 0.128 0.000 0.942 4 S CB 0.399 63.646 63.200 0.078 0.000 0.768 4 S HN -0.286 7.963 8.310 0.130 0.139 0.520 5 E N 1.661 121.914 120.200 0.089 0.000 2.373 5 E HA 0.197 4.556 4.350 0.015 0.000 0.267 5 E C -1.834 174.786 176.600 0.032 0.000 1.032 5 E CA -1.660 54.761 56.400 0.036 0.000 0.889 5 E CB -0.310 29.394 29.700 0.006 0.000 0.984 5 E HN -0.394 7.884 8.360 0.118 0.153 0.425 6 P HA -0.070 4.616 4.420 0.037 -0.243 0.289 6 P C -0.953 176.230 177.300 -0.195 0.000 1.299 6 P CA -1.377 61.699 63.100 -0.041 0.000 0.766 6 P CB 1.094 32.758 31.700 -0.060 0.000 1.226 7 K N 0.269 120.393 120.400 -0.459 0.000 2.451 7 K HA -0.198 3.416 4.320 -1.176 0.000 0.280 7 K C -0.304 176.008 176.600 -0.479 0.000 1.020 7 K CA 0.825 56.556 56.287 -0.926 0.000 1.008 7 K CB 0.270 31.944 32.500 -1.376 0.000 0.917 7 K HN -0.210 8.105 8.250 -0.319 -0.257 0.478 8 K N 6.116 126.263 120.400 -0.423 0.000 2.507 8 K HA 0.220 4.471 4.320 -0.116 0.000 0.251 8 K C -0.658 175.967 176.600 0.041 0.000 0.943 8 K CA -1.036 55.162 56.287 -0.149 0.000 0.794 8 K CB 1.879 34.322 32.500 -0.096 0.000 1.188 8 K HN 0.223 8.083 8.250 -0.651 0.000 0.428 9 V N 1.996 121.987 119.914 0.129 0.000 2.298 9 V HA -0.087 4.445 4.120 0.473 -0.128 0.226 9 V C 1.051 177.292 176.094 0.244 0.000 1.053 9 V CA 0.923 63.380 62.300 0.262 0.000 1.029 9 V CB 0.583 32.497 31.823 0.152 0.000 0.659 9 V HN 0.243 8.465 8.190 0.054 0.000 0.470 10 G N -7.336 101.539 108.800 0.125 0.000 2.356 10 G HA2 -0.002 4.169 3.960 0.083 0.000 0.300 10 G HA3 -0.002 4.091 3.960 0.086 -0.081 0.300 10 G C -0.380 174.541 174.900 0.035 0.000 1.331 10 G CA -0.292 44.859 45.100 0.084 0.000 0.905 10 G HN -0.604 7.739 8.290 0.089 0.000 0.587 11 R N -0.702 119.806 120.500 0.013 0.000 2.062 11 R HA 0.063 4.408 4.340 0.009 0.000 0.229 11 R C 1.527 177.824 176.300 -0.005 0.000 1.128 11 R CA 0.393 56.495 56.100 0.003 0.000 0.960 11 R CB 0.289 30.588 30.300 -0.002 0.000 0.855 11 R HN 0.102 8.269 8.270 0.009 0.108 0.432 12 c N 0.444 119.027 118.600 -0.027 0.000 2.657 12 c HA 0.028 4.592 4.570 -0.009 0.000 0.404 12 c C 0.566 174.650 174.090 -0.011 0.000 1.291 12 c CA 1.063 57.375 56.329 -0.028 0.000 2.218 12 c CB 0.370 42.842 42.510 -0.064 0.000 2.687 12 c HN 0.075 8.169 8.230 -0.044 0.110 0.634 13 K N 1.714 122.126 120.400 0.020 0.000 2.537 13 K HA 0.069 4.412 4.320 0.040 0.000 0.206 13 K C 0.077 176.717 176.600 0.067 0.000 1.041 13 K CA -0.612 55.698 56.287 0.039 0.000 1.090 13 K CB 0.111 32.630 32.500 0.032 0.000 0.833 13 K HN 0.331 8.594 8.250 0.023 0.000 0.493 14 G N -0.356 108.507 108.800 0.104 0.000 2.491 14 G HA2 -0.105 3.871 3.960 0.028 0.000 0.238 14 G HA3 -0.105 3.969 3.960 0.190 0.000 0.238 14 G C -0.752 174.190 174.900 0.070 0.000 1.277 14 G CA -0.501 44.657 45.100 0.098 0.000 0.851 14 G HN -0.604 7.682 8.290 0.103 0.066 0.573 15 Y N 4.236 124.413 120.300 -0.205 0.000 2.623 15 Y HA -0.070 4.434 4.550 -0.077 0.000 0.341 15 Y C -1.704 174.021 175.900 -0.291 0.000 1.292 15 Y CA -1.477 56.516 58.100 -0.178 0.000 1.840 15 Y CB -0.891 37.474 38.460 -0.159 0.000 1.865 15 Y HN 0.168 8.422 8.280 -0.044 0.000 0.440 16 F N 4.792 124.518 119.950 -0.374 0.000 2.351 16 F HA 0.343 4.699 4.527 -0.285 0.000 0.362 16 F C -1.927 173.587 175.800 -0.476 0.000 1.131 16 F CA -3.522 54.275 58.000 -0.338 0.000 1.187 16 F CB -0.039 38.854 39.000 -0.178 0.000 1.434 16 F HN 0.056 8.306 8.300 0.018 0.061 0.553 17 P HA 0.243 4.514 4.420 -0.501 -0.151 0.271 17 P C -0.786 176.379 177.300 -0.226 0.000 1.226 17 P CA -0.248 62.584 63.100 -0.446 0.000 0.765 17 P CB 0.263 31.710 31.700 -0.423 0.000 0.835 18 R N 0.733 121.020 120.500 -0.354 0.000 2.922 18 R HA 0.475 4.912 4.340 0.162 0.000 0.256 18 R C -1.648 174.691 176.300 0.065 0.000 1.138 18 R CA -2.532 53.496 56.100 -0.120 0.000 0.995 18 R CB 4.935 35.037 30.300 -0.330 0.000 1.226 18 R HN 0.789 8.710 8.270 -0.582 0.000 0.481 19 F N -2.707 117.477 119.950 0.390 0.000 2.495 19 F HA 0.610 5.665 4.527 0.582 -0.179 0.327 19 F C -0.813 175.430 175.800 0.739 0.000 1.103 19 F CA -1.411 56.914 58.000 0.541 0.000 0.949 19 F CB 3.491 42.684 39.000 0.320 0.000 1.142 19 F HN 0.843 9.452 8.300 0.699 0.111 0.457 20 Y N -0.987 119.614 120.300 0.502 0.000 2.468 20 Y HA 0.587 5.479 4.550 0.385 -0.111 0.342 20 Y C -2.102 173.974 175.900 0.293 0.000 1.021 20 Y CA -4.065 54.177 58.100 0.235 0.000 1.079 20 Y CB 2.111 40.374 38.460 -0.328 0.000 1.226 20 Y HN 1.048 9.724 8.280 0.660 0.000 0.460 21 F N 4.236 124.265 119.950 0.132 0.000 2.490 21 F HA 0.075 4.654 4.527 -0.131 -0.131 0.357 21 F C -0.461 175.227 175.800 -0.186 0.000 1.166 21 F CA -0.747 57.219 58.000 -0.057 0.000 1.116 21 F CB -0.075 38.945 39.000 0.034 0.000 1.171 21 F HN 0.645 9.711 8.300 0.560 -0.430 0.576 22 D N 10.124 129.890 120.400 -1.056 0.000 2.541 22 D HA -0.070 4.398 4.640 -0.507 -0.132 0.231 22 D C 0.522 176.275 176.300 -0.912 0.000 1.163 22 D CA -0.655 52.786 54.000 -0.933 0.000 1.077 22 D CB -1.082 39.131 40.800 -0.978 0.000 1.110 22 D HN 0.504 8.243 8.370 -0.896 0.094 0.499 23 S N 4.261 119.416 115.700 -0.907 0.000 2.469 23 S HA -0.227 3.578 4.470 -1.109 0.000 0.238 23 S C 1.233 175.662 174.600 -0.285 0.000 0.998 23 S CA 2.711 60.497 58.200 -0.690 0.000 0.957 23 S CB -0.101 62.985 63.200 -0.189 0.000 0.764 23 S HN 0.066 7.986 8.310 -0.591 0.035 0.514 24 E N -0.165 119.918 120.200 -0.196 0.000 2.077 24 E HA -0.201 4.113 4.350 -0.060 0.000 0.193 24 E C 1.139 177.678 176.600 -0.102 0.000 0.989 24 E CA 2.530 58.876 56.400 -0.091 0.000 0.800 24 E CB 0.207 29.890 29.700 -0.029 0.000 0.746 24 E HN 0.249 8.467 8.360 -0.183 0.032 0.452 25 T N -6.744 107.715 114.554 -0.158 0.000 3.051 25 T HA 0.063 4.370 4.350 -0.072 0.000 0.255 25 T C 1.476 176.099 174.700 -0.130 0.000 1.085 25 T CA 0.155 62.181 62.100 -0.124 0.000 1.109 25 T CB 0.976 69.773 68.868 -0.120 0.000 0.921 25 T HN 0.013 8.453 8.240 -0.210 -0.326 0.488 26 G N 2.712 111.366 108.800 -0.244 0.000 2.136 26 G HA2 -0.479 3.382 3.960 -0.165 0.000 0.242 26 G HA3 -0.479 3.496 3.960 0.024 0.000 0.242 26 G C -1.106 173.761 174.900 -0.054 0.000 0.989 26 G CA 0.212 45.236 45.100 -0.127 0.000 0.682 26 G HN 0.194 8.039 8.290 -0.412 0.198 0.522 27 K N -1.535 118.714 120.400 -0.252 0.000 2.139 27 K HA 0.307 4.649 4.320 0.038 0.000 0.243 27 K C -1.382 175.157 176.600 -0.101 0.000 0.983 27 K CA -2.003 54.223 56.287 -0.102 0.000 0.890 27 K CB 2.963 35.383 32.500 -0.132 0.000 1.090 27 K HN -0.076 7.881 8.250 -0.443 0.027 0.445 28 c N 0.544 119.195 118.600 0.085 0.000 2.388 28 c HA 0.592 5.371 4.570 0.056 -0.175 0.362 28 c C 0.013 174.145 174.090 0.069 0.000 1.266 28 c CA -0.812 55.579 56.329 0.104 0.000 2.028 28 c CB -0.143 42.468 42.510 0.167 0.000 2.440 28 c HN 0.387 8.667 8.230 0.084 0.000 0.547 29 T N 5.435 119.996 114.554 0.012 0.000 2.942 29 T HA 0.413 4.819 4.350 0.094 0.000 0.327 29 T C -2.686 172.033 174.700 0.031 0.000 1.360 29 T CA -1.405 60.678 62.100 -0.027 0.000 1.055 29 T CB 2.131 70.846 68.868 -0.255 0.000 1.261 29 T HN 0.927 9.114 8.240 -0.088 0.000 0.485 30 P HA 0.566 4.758 4.420 -0.675 -0.177 0.274 30 P C -1.567 175.884 177.300 0.251 0.000 1.231 30 P CA -0.389 62.511 63.100 -0.332 0.000 0.790 30 P CB 0.777 32.160 31.700 -0.529 0.000 0.951 31 F N -2.512 117.420 119.950 -0.029 0.000 2.711 31 F HA 0.327 4.844 4.527 -0.018 0.000 0.313 31 F C -2.918 172.860 175.800 -0.037 0.000 1.141 31 F CA -2.099 55.887 58.000 -0.023 0.000 0.941 31 F CB 1.921 40.842 39.000 -0.133 0.000 1.349 31 F HN 0.507 8.713 8.300 0.002 0.095 0.464 32 I N 0.190 120.650 120.570 -0.185 0.000 2.331 32 I HA 0.274 4.332 4.170 -0.429 -0.145 0.292 32 I C -0.717 175.222 176.117 -0.296 0.000 0.998 32 I CA -1.329 59.799 61.300 -0.288 0.000 1.267 32 I CB 0.164 38.132 38.000 -0.054 0.000 1.386 32 I HN 0.103 8.378 8.210 0.109 0.000 0.476 33 Y N 11.227 131.201 120.300 -0.544 0.000 2.226 33 Y HA -0.034 4.391 4.550 -0.208 0.000 0.275 33 Y C -0.592 175.264 175.900 -0.074 0.000 1.087 33 Y CA 0.003 57.891 58.100 -0.354 0.000 1.086 33 Y CB 1.996 40.193 38.460 -0.439 0.000 1.026 33 Y HN 0.654 8.653 8.280 -0.291 0.107 0.484 34 G N -1.494 107.083 108.800 -0.372 0.000 3.129 34 G HA2 -0.233 3.773 3.960 -0.048 0.000 0.385 34 G HA3 -0.233 3.833 3.960 -0.168 -0.207 0.385 34 G C 0.610 174.859 174.900 -1.086 0.000 1.046 34 G CA -0.583 44.270 45.100 -0.412 0.000 0.933 34 G HN -0.374 7.754 8.290 -0.270 0.000 0.424 35 G N 1.645 109.566 108.800 -1.464 0.000 2.732 35 G HA2 -0.379 2.468 3.960 -1.856 0.000 0.222 35 G HA3 -0.379 3.029 3.960 -0.921 0.000 0.222 35 G C -0.073 174.507 174.900 -0.534 0.000 1.203 35 G CA 1.469 45.788 45.100 -1.302 0.000 0.780 35 G HN 0.214 7.636 8.290 -1.446 0.000 0.621 36 c N -0.077 118.345 118.600 -0.297 0.000 2.627 36 c HA -0.099 4.424 4.570 -0.078 0.000 0.404 36 c C 0.564 174.626 174.090 -0.047 0.000 1.340 36 c CA -0.210 56.051 56.329 -0.113 0.000 1.758 36 c CB -1.841 40.625 42.510 -0.073 0.000 2.501 36 c HN -0.227 7.819 8.230 -0.308 0.000 0.588 37 G N 6.275 115.085 108.800 0.017 0.000 2.134 37 G HA2 -0.345 3.635 3.960 0.033 0.000 0.209 37 G HA3 -0.345 3.713 3.960 0.035 -0.076 0.209 37 G C -0.202 174.769 174.900 0.117 0.000 0.993 37 G CA -0.334 44.795 45.100 0.048 0.000 0.669 37 G HN 0.475 8.776 8.290 0.018 0.000 0.519 38 G N -0.032 108.901 108.800 0.222 0.000 2.636 38 G HA2 -0.160 4.005 3.960 0.341 0.000 0.246 38 G HA3 -0.160 3.977 3.960 0.294 0.000 0.246 38 G C -1.230 173.693 174.900 0.039 0.000 1.216 38 G CA -0.009 45.243 45.100 0.254 0.000 0.854 38 G HN -0.633 7.784 8.290 0.212 0.000 0.572 39 N N -0.682 117.988 118.700 -0.051 0.000 2.989 39 N HA 0.348 5.051 4.740 -0.061 0.000 0.338 39 N C -0.092 175.317 175.510 -0.168 0.000 1.369 39 N CA -1.356 51.641 53.050 -0.089 0.000 0.794 39 N CB 1.419 39.858 38.487 -0.080 0.000 1.359 39 N HN -0.064 8.267 8.380 -0.082 0.000 0.609 40 G N -3.611 105.097 108.800 -0.155 0.000 2.411 40 G HA2 -0.108 3.722 3.960 -0.217 0.000 0.213 40 G HA3 -0.108 3.784 3.960 -0.125 -0.007 0.213 40 G C 0.535 175.221 174.900 -0.358 0.000 1.166 40 G CA 0.436 45.416 45.100 -0.201 0.000 0.802 40 G HN 0.435 8.969 8.290 -0.111 -0.310 0.533 41 N N 3.059 121.618 118.700 -0.234 0.000 2.892 41 N HA -0.219 4.381 4.740 -0.234 0.000 0.300 41 N C -2.091 173.240 175.510 -0.299 0.000 1.211 41 N CA -0.384 52.547 53.050 -0.198 0.000 1.158 41 N CB -1.381 37.140 38.487 0.056 0.000 1.455 41 N HN 0.028 8.744 8.380 -0.135 -0.417 0.524 42 N N 1.623 119.887 118.700 -0.728 0.000 2.747 42 N HA 0.137 5.106 4.740 0.220 -0.098 0.262 42 N C -2.017 173.165 175.510 -0.547 0.000 1.261 42 N CA 0.147 52.997 53.050 -0.334 0.000 0.809 42 N CB 1.249 39.512 38.487 -0.374 0.000 1.450 42 N HN -0.229 7.258 8.380 -1.416 0.043 0.560 43 F N 4.356 124.420 119.950 0.190 0.000 2.551 43 F HA 0.328 4.876 4.527 0.034 0.000 0.316 43 F C 0.101 176.002 175.800 0.169 0.000 1.089 43 F CA -1.672 56.398 58.000 0.116 0.000 0.915 43 F CB 3.734 42.793 39.000 0.099 0.000 1.186 43 F HN 0.904 9.366 8.300 0.450 0.107 0.456 44 E N 2.068 122.434 120.200 0.278 0.000 2.160 44 E HA -0.309 4.182 4.350 0.234 0.000 0.195 44 E C -0.513 176.249 176.600 0.270 0.000 0.991 44 E CA 3.453 59.992 56.400 0.232 0.000 0.810 44 E CB 0.487 30.278 29.700 0.151 0.000 0.742 44 E HN 0.647 9.150 8.360 0.239 0.000 0.466 45 T N -8.828 105.763 114.554 0.061 0.000 2.864 45 T HA 0.115 4.052 4.350 -0.687 0.000 0.299 45 T C 0.074 174.250 174.700 -0.874 0.000 1.166 45 T CA -2.243 59.586 62.100 -0.451 0.000 1.007 45 T CB 3.041 71.793 68.868 -0.194 0.000 1.219 45 T HN -0.843 7.430 8.240 0.084 0.018 0.506 46 L N 3.060 123.323 121.223 -1.599 0.000 2.013 46 L HA -0.407 3.618 4.340 -0.524 0.000 0.212 46 L C 1.133 177.780 176.870 -0.371 0.000 1.073 46 L CA 3.562 57.950 54.840 -0.754 0.000 0.753 46 L CB -0.559 41.212 42.059 -0.479 0.000 0.890 46 L HN 0.506 7.386 8.230 -2.250 0.000 0.432 47 H N -2.703 116.160 119.070 -0.345 0.000 2.272 47 H HA -0.527 3.915 4.556 -0.191 0.000 0.289 47 H C 2.204 177.387 175.328 -0.242 0.000 1.100 47 H CA 3.999 59.912 56.048 -0.226 0.000 1.209 47 H CB -0.314 29.349 29.762 -0.164 0.000 1.348 47 H HN 0.129 8.267 8.280 -0.238 0.000 0.481 48 Q N -2.038 117.324 119.800 -0.730 0.000 2.020 48 Q HA -0.256 3.546 4.340 -0.897 0.000 0.198 48 Q C 2.335 177.791 176.000 -0.907 0.000 0.974 48 Q CA 3.000 58.346 55.803 -0.761 0.000 0.829 48 Q CB -0.213 28.297 28.738 -0.381 0.000 0.894 48 Q HN -0.054 7.840 8.270 -0.498 0.077 0.433 49 c N 0.650 118.742 118.600 -0.847 0.000 2.403 49 c HA -0.342 3.017 4.570 -2.019 0.000 0.279 49 c C 2.401 176.161 174.090 -0.550 0.000 1.269 49 c CA 3.299 59.084 56.329 -0.906 0.000 1.774 49 c CB -1.638 40.794 42.510 -0.130 0.000 1.993 49 c HN 0.171 8.111 8.230 -0.483 0.000 0.496 50 R N 0.832 121.100 120.500 -0.387 0.000 2.065 50 R HA -0.221 3.975 4.340 -0.240 0.000 0.224 50 R C 2.229 178.350 176.300 -0.298 0.000 1.161 50 R CA 2.132 58.073 56.100 -0.265 0.000 0.923 50 R CB -0.757 29.450 30.300 -0.155 0.000 0.822 50 R HN 0.310 8.131 8.270 -0.390 0.215 0.437 51 A N 0.117 122.776 122.820 -0.268 0.000 1.915 51 A HA -0.277 3.965 4.320 -0.129 0.000 0.220 51 A C 2.568 180.009 177.584 -0.239 0.000 1.198 51 A CA 2.928 54.842 52.037 -0.204 0.000 0.647 51 A CB -0.680 18.214 19.000 -0.176 0.000 0.825 51 A HN 0.120 8.112 8.150 -0.264 0.000 0.456 52 I N -5.160 115.195 120.570 -0.358 0.000 2.439 52 I HA -0.183 3.883 4.170 -0.173 0.000 0.251 52 I C 0.918 176.891 176.117 -0.239 0.000 1.139 52 I CA 1.460 62.592 61.300 -0.280 0.000 1.438 52 I CB -0.428 37.355 38.000 -0.360 0.000 1.085 52 I HN 0.181 8.070 8.210 -0.516 0.011 0.427 53 c N -2.045 116.354 118.600 -0.335 0.000 2.393 53 c HA 0.165 4.574 4.570 -0.268 0.000 0.332 53 c C -0.432 173.432 174.090 -0.377 0.000 1.423 53 c CA -0.770 55.335 56.329 -0.373 0.000 2.097 53 c CB 2.048 44.220 42.510 -0.564 0.000 2.274 53 c HN -0.272 7.579 8.230 -0.406 0.135 0.570 54 R N -0.676 119.605 120.500 -0.364 0.000 2.502 54 R HA 0.313 4.519 4.340 -0.222 0.000 0.300 54 R C -1.232 174.962 176.300 -0.175 0.000 0.984 54 R CA -1.648 54.296 56.100 -0.260 0.000 0.882 54 R CB 2.063 32.199 30.300 -0.274 0.000 1.180 54 R HN 0.217 8.167 8.270 -0.360 0.104 0.444 55 A N 0.000 122.744 122.820 -0.127 0.000 2.254 55 A HA 0.000 4.269 4.320 -0.085 0.000 0.244 55 A CA 0.000 51.984 52.037 -0.088 0.000 0.836 55 A CB 0.000 18.959 19.000 -0.068 0.000 0.831 55 A HN 0.000 8.076 8.150 -0.123 0.000 0.486