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 2kcn_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKYTGKCTKS KNECKYKNDA GKDTFIKCPK FDNKKCTKDN NKCTVDTYNN DATA SEQUENCE AVDCD 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 A HA 0.000 4.219 4.320 -0.168 0.000 0.244 1 A C 0.000 177.396 177.584 -0.313 0.000 1.274 1 A CA 0.000 51.916 52.037 -0.203 0.000 0.836 1 A CB 0.000 18.857 19.000 -0.238 0.000 0.831 2 K N -2.771 117.275 120.400 -0.589 0.000 2.615 2 K HA 0.239 4.332 4.320 -0.501 -0.073 0.291 2 K C -1.715 174.329 176.600 -0.927 0.000 1.017 2 K CA 0.038 55.967 56.287 -0.596 0.000 0.882 2 K CB 3.579 35.930 32.500 -0.249 0.000 1.522 2 K HN 0.007 7.867 8.250 -0.650 0.000 0.412 3 Y N -1.970 118.272 120.300 -0.097 0.000 2.597 3 Y HA 0.332 4.865 4.550 -0.028 0.000 0.340 3 Y C -1.510 174.323 175.900 -0.111 0.000 1.097 3 Y CA -1.103 56.938 58.100 -0.098 0.000 1.037 3 Y CB 4.904 43.255 38.460 -0.182 0.000 1.305 3 Y HN 0.916 9.100 8.280 -0.159 0.000 0.463 4 T N 1.856 116.475 114.554 0.108 0.000 2.893 4 T HA 0.288 4.646 4.350 0.014 0.000 0.293 4 T C -0.910 173.830 174.700 0.067 0.000 1.027 4 T CA -0.645 61.483 62.100 0.047 0.000 0.988 4 T CB 2.536 71.420 68.868 0.027 0.000 1.043 4 T HN 0.201 8.545 8.240 0.172 0.000 0.461 5 G N 1.695 110.520 108.800 0.042 0.000 2.588 5 G HA2 0.203 4.192 3.960 0.047 0.000 0.281 5 G HA3 0.203 4.203 3.960 0.066 0.000 0.281 5 G C -3.307 171.612 174.900 0.032 0.000 1.223 5 G CA 0.653 45.782 45.100 0.048 0.000 0.871 5 G HN -0.412 7.891 8.290 0.021 0.000 0.492 6 K N -2.848 117.573 120.400 0.035 0.000 2.469 6 K HA 0.517 4.822 4.320 0.025 0.030 0.268 6 K C -1.622 175.003 176.600 0.041 0.000 1.027 6 K CA -0.995 55.311 56.287 0.032 0.000 0.893 6 K CB 3.828 36.346 32.500 0.029 0.000 1.460 6 K HN 0.142 8.415 8.250 0.039 0.000 0.449 7 C N -1.172 118.150 119.300 0.036 0.000 2.531 7 C HA 0.948 5.650 4.460 0.059 -0.207 0.369 7 C C -0.704 174.310 174.990 0.041 0.000 1.258 7 C CA -2.345 56.698 59.018 0.042 0.000 1.876 7 C CB 3.745 31.502 27.740 0.028 0.000 2.256 7 C HN 0.540 8.787 8.230 0.028 0.000 0.510 8 T N 0.179 114.758 114.554 0.042 0.000 2.807 8 T HA 0.423 4.791 4.350 0.030 0.000 0.279 8 T C 0.339 175.048 174.700 0.015 0.000 0.993 8 T CA -1.381 60.739 62.100 0.032 0.000 0.970 8 T CB 1.659 70.552 68.868 0.042 0.000 0.950 8 T HN 0.154 8.421 8.240 0.045 0.000 0.441 9 K N 3.970 124.375 120.400 0.009 0.000 2.160 9 K HA -0.335 3.985 4.320 -0.001 0.000 0.206 9 K C 1.029 177.626 176.600 -0.006 0.000 1.047 9 K CA 2.649 58.936 56.287 0.001 0.000 0.930 9 K CB -0.529 31.972 32.500 0.001 0.000 0.720 9 K HN 0.366 8.624 8.250 0.012 0.000 0.450 10 S N -2.487 113.211 115.700 -0.004 0.000 2.446 10 S HA -0.068 4.393 4.470 -0.014 0.000 0.225 10 S C 0.158 174.747 174.600 -0.017 0.000 1.016 10 S CA 0.612 58.805 58.200 -0.012 0.000 0.943 10 S CB 0.457 63.650 63.200 -0.012 0.000 0.786 10 S HN -0.146 8.145 8.310 0.001 0.020 0.508 11 K N 0.773 121.168 120.400 -0.007 0.000 2.652 11 K HA 0.088 4.392 4.320 -0.025 0.000 0.249 11 K C -1.900 174.705 176.600 0.008 0.000 0.986 11 K CA -0.017 56.266 56.287 -0.007 0.000 0.867 11 K CB 2.039 34.538 32.500 -0.002 0.000 1.201 11 K HN -0.794 7.303 8.250 0.003 0.154 0.450 12 N N 7.565 126.256 118.700 -0.014 0.000 2.971 12 N HA -0.093 4.652 4.740 0.007 0.000 0.294 12 N C -1.415 174.103 175.510 0.014 0.000 1.210 12 N CA -0.138 52.908 53.050 -0.007 0.000 1.157 12 N CB -0.494 37.969 38.487 -0.039 0.000 1.450 12 N HN 0.491 8.849 8.380 -0.038 0.000 0.527 13 E N 0.377 120.611 120.200 0.058 0.000 2.367 13 E HA 0.388 4.908 4.350 0.076 -0.125 0.273 13 E C -1.814 174.856 176.600 0.116 0.000 0.903 13 E CA -2.524 53.935 56.400 0.098 0.000 0.764 13 E CB 3.977 33.767 29.700 0.149 0.000 1.252 13 E HN -0.135 8.221 8.360 0.065 0.043 0.446 14 C N 4.025 123.396 119.300 0.117 0.000 2.322 14 C HA 0.234 4.889 4.460 0.085 -0.145 0.343 14 C C 0.531 175.560 174.990 0.065 0.000 1.190 14 C CA -0.807 58.282 59.018 0.117 0.000 1.704 14 C CB 0.808 28.625 27.740 0.129 0.000 2.293 14 C HN 0.573 8.776 8.230 0.123 0.101 0.523 15 K N 9.282 129.649 120.400 -0.055 0.000 2.751 15 K HA 0.237 4.091 4.320 -1.091 -0.188 0.252 15 K C -1.447 174.940 176.600 -0.355 0.000 1.277 15 K CA -0.994 55.008 56.287 -0.475 0.000 1.226 15 K CB -2.214 30.172 32.500 -0.191 0.000 1.658 15 K HN -0.343 7.923 8.250 0.027 0.000 0.303 16 Y N -1.474 118.598 120.300 -0.379 0.000 2.534 16 Y HA 0.166 4.606 4.550 -0.184 0.000 0.338 16 Y C -1.723 173.992 175.900 -0.307 0.000 1.279 16 Y CA -2.061 55.885 58.100 -0.257 0.000 1.436 16 Y CB 2.213 40.571 38.460 -0.171 0.000 1.573 16 Y HN -0.455 7.710 8.280 -0.075 0.070 0.567 17 K N -1.498 118.743 120.400 -0.267 0.000 2.443 17 K HA 0.501 4.703 4.320 -0.560 -0.217 0.252 17 K C -1.575 174.861 176.600 -0.273 0.000 0.933 17 K CA -1.566 54.511 56.287 -0.350 0.000 0.792 17 K CB 2.741 35.168 32.500 -0.122 0.000 1.185 17 K HN -0.084 8.268 8.250 0.171 0.000 0.425 18 N N 1.932 120.409 118.700 -0.372 0.000 2.457 18 N HA 0.205 4.803 4.740 -0.236 0.000 0.290 18 N C -0.151 175.329 175.510 -0.050 0.000 1.232 18 N CA -0.605 52.302 53.050 -0.237 0.000 0.852 18 N CB 3.212 41.533 38.487 -0.276 0.000 1.313 18 N HN 0.061 8.189 8.380 -0.420 0.000 0.522 19 D N 0.308 120.742 120.400 0.057 0.000 4.173 19 D HA -0.388 4.299 4.640 0.079 0.000 0.206 19 D C -1.241 175.099 176.300 0.068 0.000 1.143 19 D CA 2.950 56.984 54.000 0.057 0.000 2.351 19 D CB -0.584 40.221 40.800 0.009 0.000 1.180 19 D HN 0.588 9.033 8.370 0.125 0.000 0.409 20 A N -0.686 122.157 122.820 0.040 0.000 3.009 20 A HA 0.097 4.457 4.320 0.065 0.000 0.198 20 A C -0.806 176.789 177.584 0.018 0.000 1.289 20 A CA 0.192 52.254 52.037 0.041 0.000 1.343 20 A CB 0.918 19.936 19.000 0.030 0.000 1.180 20 A HN 0.209 8.312 8.150 0.009 0.052 0.689 21 G N -1.690 107.112 108.800 0.004 0.000 2.143 21 G HA2 -0.227 3.721 3.960 -0.020 0.000 0.175 21 G HA3 -0.227 3.728 3.960 -0.008 0.000 0.175 21 G C -0.483 174.380 174.900 -0.060 0.000 1.004 21 G CA -0.241 44.846 45.100 -0.021 0.000 0.671 21 G HN -0.437 7.859 8.290 0.009 0.000 0.512 22 K N 1.705 122.051 120.400 -0.089 0.000 2.349 22 K HA 0.014 4.290 4.320 -0.073 0.000 0.289 22 K C -0.631 175.848 176.600 -0.202 0.000 1.064 22 K CA -1.012 55.208 56.287 -0.113 0.000 0.947 22 K CB 0.379 32.818 32.500 -0.102 0.000 1.007 22 K HN -0.435 7.767 8.250 -0.079 0.000 0.478 23 D N 6.081 126.394 120.400 -0.145 0.000 2.520 23 D HA -0.168 4.282 4.640 -0.318 0.000 0.243 23 D C -0.413 175.719 176.300 -0.281 0.000 1.160 23 D CA 1.976 55.861 54.000 -0.192 0.000 0.877 23 D CB 0.200 41.033 40.800 0.056 0.000 1.150 23 D HN 0.325 8.648 8.370 -0.077 0.000 0.494 24 T N 5.699 119.855 114.554 -0.663 0.000 2.921 24 T HA 0.294 4.498 4.350 -0.244 0.000 0.297 24 T C -1.657 172.567 174.700 -0.792 0.000 1.013 24 T CA -0.677 61.046 62.100 -0.628 0.000 0.990 24 T CB 2.829 71.129 68.868 -0.946 0.000 1.023 24 T HN 0.227 7.936 8.240 -0.886 0.000 0.447 25 F N 5.133 124.992 119.950 -0.153 0.000 2.553 25 F HA 0.437 5.171 4.527 -0.023 -0.220 0.335 25 F C -0.898 174.904 175.800 0.003 0.000 1.148 25 F CA -1.289 56.681 58.000 -0.050 0.000 0.963 25 F CB 2.330 41.304 39.000 -0.043 0.000 1.217 25 F HN 0.278 8.665 8.300 0.145 0.000 0.441 26 I N 4.620 125.298 120.570 0.179 0.000 2.447 26 I HA 0.335 4.583 4.170 0.130 0.000 0.287 26 I C -1.778 174.409 176.117 0.117 0.000 1.023 26 I CA -2.563 58.824 61.300 0.145 0.000 1.083 26 I CB 3.935 42.026 38.000 0.152 0.000 1.245 26 I HN 0.038 8.349 8.210 0.168 0.000 0.434 27 K N 9.298 129.749 120.400 0.086 0.000 2.416 27 K HA -0.026 4.502 4.320 0.043 -0.182 0.283 27 K C -0.551 176.075 176.600 0.043 0.000 1.037 27 K CA 1.023 57.336 56.287 0.044 0.000 0.995 27 K CB -0.455 32.045 32.500 0.001 0.000 0.938 27 K HN 0.212 8.513 8.250 0.086 0.000 0.475 28 C N 4.473 123.790 119.300 0.028 0.000 2.657 28 C HA 0.015 4.504 4.460 0.047 0.000 0.404 28 C C -0.956 174.058 174.990 0.039 0.000 1.291 28 C CA -1.618 57.419 59.018 0.033 0.000 2.218 28 C CB -0.736 27.017 27.740 0.021 0.000 2.687 28 C HN 0.116 8.357 8.230 0.019 0.000 0.634 29 P HA -0.035 4.518 4.420 0.222 0.000 0.259 29 P C -1.804 175.566 177.300 0.118 0.000 1.635 29 P CA 0.314 63.496 63.100 0.136 0.000 1.199 29 P CB -1.261 30.506 31.700 0.113 0.000 1.850 30 K N 1.756 122.205 120.400 0.082 0.000 3.157 30 K HA 0.222 4.596 4.320 0.090 0.000 0.173 30 K C -1.494 175.107 176.600 0.002 0.000 1.127 30 K CA -1.272 55.043 56.287 0.047 0.000 0.849 30 K CB 1.641 34.139 32.500 -0.004 0.000 1.038 30 K HN -0.291 7.949 8.250 0.022 0.023 0.603 31 F N 3.064 123.021 119.950 0.011 0.000 2.462 31 F HA -0.112 4.422 4.527 0.011 0.000 0.360 31 F C 0.133 175.938 175.800 0.008 0.000 1.134 31 F CA 0.833 58.840 58.000 0.010 0.000 1.148 31 F CB 0.110 39.116 39.000 0.010 0.000 1.147 31 F HN 0.107 8.657 8.300 0.416 0.000 0.550 32 D N 2.643 123.096 120.400 0.088 0.000 2.811 32 D HA -0.360 4.298 4.640 0.030 0.000 0.231 32 D C -1.155 175.180 176.300 0.058 0.000 1.157 32 D CA 1.414 55.454 54.000 0.067 0.000 0.716 32 D CB -1.995 38.860 40.800 0.092 0.000 1.077 32 D HN 0.566 8.931 8.370 -0.008 0.000 0.428 33 N N -2.356 116.374 118.700 0.050 0.000 2.430 33 N HA 0.050 4.813 4.740 0.038 0.000 0.235 33 N C -1.034 174.489 175.510 0.022 0.000 1.108 33 N CA 0.929 54.004 53.050 0.042 0.000 0.834 33 N CB 2.899 41.421 38.487 0.059 0.000 1.430 33 N HN -0.376 8.003 8.380 0.041 0.025 0.463 34 K N -1.521 118.886 120.400 0.011 0.000 2.788 34 K HA 0.123 4.443 4.320 -0.000 0.000 0.247 34 K C -1.770 174.821 176.600 -0.014 0.000 1.442 34 K CA 0.748 57.036 56.287 0.001 0.000 0.859 34 K CB 1.207 33.711 32.500 0.007 0.000 1.359 34 K HN -0.432 7.823 8.250 0.008 0.000 0.502 35 K N 1.903 122.286 120.400 -0.029 0.000 3.216 35 K HA -0.033 4.253 4.320 -0.056 0.000 0.277 35 K C -1.067 175.516 176.600 -0.028 0.000 1.246 35 K CA -0.508 55.750 56.287 -0.048 0.000 1.227 35 K CB -1.972 30.482 32.500 -0.077 0.000 1.487 35 K HN 0.476 8.711 8.250 -0.025 0.000 0.341 36 C N -0.549 118.742 119.300 -0.015 0.000 0.168 36 C HA -0.339 4.120 4.460 -0.002 0.000 0.017 36 C C -1.415 173.572 174.990 -0.005 0.000 0.171 36 C CA 1.021 60.035 59.018 -0.006 0.000 0.499 36 C CB 0.479 28.218 27.740 -0.002 0.000 3.212 36 C HN 0.043 8.174 8.230 -0.013 0.091 1.118 37 T N -0.369 114.184 114.554 -0.001 0.000 3.948 37 T HA 0.102 4.450 4.350 -0.002 0.000 0.303 37 T C -1.385 173.316 174.700 0.002 0.000 0.942 37 T CA -0.063 62.036 62.100 -0.001 0.000 1.028 37 T CB 0.220 69.088 68.868 -0.001 0.000 1.154 37 T HN 0.110 8.350 8.240 0.001 0.000 0.471 38 K N 0.451 120.853 120.400 0.004 0.000 2.663 38 K HA 0.054 4.376 4.320 0.005 0.000 0.267 38 K C -2.581 174.024 176.600 0.009 0.000 1.004 38 K CA 0.321 56.611 56.287 0.006 0.000 0.947 38 K CB 3.038 35.541 32.500 0.006 0.000 1.372 38 K HN -0.780 7.472 8.250 0.004 0.000 0.411 39 D N 3.347 123.753 120.400 0.010 0.000 2.520 39 D HA -0.261 4.389 4.640 0.016 0.000 0.243 39 D C 0.097 176.408 176.300 0.017 0.000 1.160 39 D CA 1.698 55.706 54.000 0.014 0.000 0.877 39 D CB -0.065 40.742 40.800 0.013 0.000 1.150 39 D HN 0.282 8.657 8.370 0.008 0.000 0.494 40 N N 0.501 119.215 118.700 0.023 0.000 2.714 40 N HA -0.478 4.401 4.740 0.031 -0.120 0.253 40 N C -0.876 174.645 175.510 0.019 0.000 1.024 40 N CA 1.090 54.155 53.050 0.025 0.000 0.726 40 N CB -1.962 36.540 38.487 0.025 0.000 0.908 40 N HN 0.195 8.591 8.380 0.027 0.000 0.542 41 N N -1.593 117.117 118.700 0.017 0.000 2.025 41 N HA -0.245 4.501 4.740 0.010 0.000 0.194 41 N C -0.040 175.477 175.510 0.012 0.000 1.069 41 N CA 2.397 55.454 53.050 0.012 0.000 0.855 41 N CB 1.069 39.561 38.487 0.010 0.000 1.054 41 N HN -0.192 8.199 8.380 0.018 0.000 0.427 42 K N -3.218 117.190 120.400 0.012 0.000 2.636 42 K HA 0.044 4.371 4.320 0.012 0.000 0.268 42 K C -2.809 173.797 176.600 0.009 0.000 0.958 42 K CA -0.028 56.266 56.287 0.010 0.000 0.875 42 K CB 1.501 34.004 32.500 0.005 0.000 1.382 42 K HN -0.483 7.775 8.250 0.013 0.000 0.405 43 C N 0.251 119.556 119.300 0.008 0.000 3.318 43 C HA 0.325 4.784 4.460 -0.001 0.000 0.322 43 C C -2.339 172.644 174.990 -0.010 0.000 1.398 43 C CA -1.593 57.426 59.018 0.002 0.000 1.339 43 C CB 3.577 31.325 27.740 0.013 0.000 1.668 43 C HN 0.461 8.696 8.230 0.009 0.000 0.462 44 T N 2.286 116.822 114.554 -0.029 0.000 3.225 44 T HA 0.270 4.710 4.350 -0.042 -0.116 0.356 44 T C -2.106 172.547 174.700 -0.078 0.000 1.460 44 T CA 0.016 62.089 62.100 -0.045 0.000 1.126 44 T CB 2.454 71.302 68.868 -0.032 0.000 1.321 44 T HN 0.273 8.495 8.240 -0.030 0.000 0.478 45 V N 2.876 122.726 119.914 -0.107 0.000 2.789 45 V HA 0.580 4.847 4.120 -0.093 -0.203 0.311 45 V C -2.118 173.961 176.094 -0.024 0.000 1.073 45 V CA -1.806 60.421 62.300 -0.121 0.000 0.921 45 V CB 3.986 35.582 31.823 -0.379 0.000 1.009 45 V HN 0.676 8.816 8.190 -0.084 0.000 0.426 46 D N 3.074 123.478 120.400 0.007 0.000 2.646 46 D HA 0.430 5.054 4.640 -0.026 0.000 0.245 46 D C 0.723 177.081 176.300 0.097 0.000 1.099 46 D CA -1.683 52.334 54.000 0.028 0.000 0.849 46 D CB 3.796 44.612 40.800 0.027 0.000 1.448 46 D HN -0.195 8.176 8.370 0.000 0.000 0.489 47 T N 2.511 117.117 114.554 0.087 0.000 3.072 47 T HA -0.230 4.220 4.350 0.166 0.000 0.266 47 T C 0.957 175.721 174.700 0.107 0.000 1.127 47 T CA 2.134 64.305 62.100 0.118 0.000 1.107 47 T CB 0.117 69.030 68.868 0.076 0.000 0.910 47 T HN 0.032 8.273 8.240 0.002 0.000 0.513 48 Y N 4.568 124.868 120.300 0.001 0.000 2.053 48 Y HA -0.361 4.187 4.550 -0.002 0.000 0.277 48 Y C -0.213 175.693 175.900 0.009 0.000 1.159 48 Y CA 2.920 61.019 58.100 -0.001 0.000 1.125 48 Y CB 0.370 38.824 38.460 -0.010 0.000 0.969 48 Y HN -0.173 8.482 8.280 0.213 -0.246 0.492 49 N N -5.438 113.456 118.700 0.323 0.000 2.527 49 N HA -0.066 4.758 4.740 0.142 0.000 0.279 49 N C -1.245 174.339 175.510 0.125 0.000 1.571 49 N CA -0.322 52.854 53.050 0.209 0.000 0.858 49 N CB -0.689 37.961 38.487 0.271 0.000 1.422 49 N HN -0.480 8.077 8.380 0.295 0.000 0.491 50 N N -1.410 117.355 118.700 0.108 0.000 2.725 50 N HA -0.491 4.370 4.740 0.072 -0.078 0.251 50 N C -1.771 173.770 175.510 0.052 0.000 1.031 50 N CA 0.968 54.063 53.050 0.075 0.000 0.720 50 N CB -0.765 37.764 38.487 0.071 0.000 0.930 50 N HN -0.210 8.244 8.380 0.123 0.000 0.543 51 A N -1.104 121.742 122.820 0.044 0.000 2.415 51 A HA 0.202 4.534 4.320 0.020 0.000 0.309 51 A C -1.178 176.401 177.584 -0.007 0.000 1.356 51 A CA -0.593 51.453 52.037 0.015 0.000 0.998 51 A CB 0.300 19.297 19.000 -0.005 0.000 1.145 51 A HN -0.656 7.531 8.150 0.062 0.000 0.545 52 V N 6.786 126.697 119.914 -0.004 0.000 2.348 52 V HA 0.441 4.752 4.120 -0.046 -0.218 0.270 52 V C -0.343 175.746 176.094 -0.008 0.000 1.037 52 V CA -0.797 61.491 62.300 -0.019 0.000 0.872 52 V CB 0.653 32.473 31.823 -0.006 0.000 1.002 52 V HN 0.067 8.264 8.190 0.012 0.000 0.464 53 D N 9.222 129.611 120.400 -0.017 0.000 2.433 53 D HA 0.195 4.832 4.640 -0.005 0.000 0.255 53 D C -1.096 175.202 176.300 -0.004 0.000 1.226 53 D CA -0.643 53.350 54.000 -0.010 0.000 1.015 53 D CB 1.466 42.256 40.800 -0.017 0.000 1.091 53 D HN 0.336 8.689 8.370 -0.029 0.000 0.527 54 C N -3.503 115.796 119.300 -0.001 0.000 3.082 54 C HA 0.287 4.749 4.460 0.003 0.000 0.324 54 C C -1.340 173.651 174.990 0.001 0.000 1.210 54 C CA -1.787 57.232 59.018 0.003 0.000 1.366 54 C CB 3.981 31.725 27.740 0.006 0.000 1.756 54 C HN 0.016 8.245 8.230 -0.003 0.000 0.485 55 D N 0.000 120.402 120.400 0.003 0.000 6.856 55 D HA 0.000 4.640 4.640 0.000 0.000 0.175 55 D CA 0.000 54.001 54.000 0.002 0.000 0.868 55 D CB 0.000 40.802 40.800 0.004 0.000 0.688 55 D HN 0.000 8.373 8.370 0.005 0.000 0.683