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 3kni_1_5 DATA FIRST_RESID 2 DATA SEQUENCE AKHPVPKKKT SKARRDARRS HHALTPPTLV PCPECKAMKP PHTVCPECGY DATA SEQUENCE YAGRKVLEV 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 2 A HA 0.000 4.320 4.320 0.000 0.000 0.244 2 A C 0.000 177.585 177.584 0.001 0.000 1.274 2 A CA 0.000 52.039 52.037 0.004 0.000 0.836 2 A CB 0.000 19.000 19.000 0.000 0.000 0.831 3 K N -1.232 119.176 120.400 0.014 0.000 1.761 3 K HA 0.613 4.933 4.320 0.000 0.000 0.275 3 K C 1.142 177.765 176.600 0.039 0.000 0.950 3 K CA -0.266 56.030 56.287 0.015 0.000 0.951 3 K CB -0.481 32.041 32.500 0.037 0.000 2.864 3 K HN 0.278 8.528 8.250 0.000 0.000 1.032 4 H N 0.145 119.216 119.070 0.002 0.000 2.650 4 H HA -0.055 4.501 4.556 0.000 0.000 0.297 4 H C -1.194 174.135 175.328 0.002 0.000 1.038 4 H CA 1.511 57.560 56.048 0.002 0.000 1.103 4 H CB -0.739 29.024 29.762 0.002 0.000 1.451 4 H HN 0.268 8.548 8.280 0.000 0.000 0.680 5 P HA 0.248 4.668 4.420 0.000 0.000 0.274 5 P C -1.456 175.885 177.300 0.067 0.000 1.256 5 P CA -0.065 63.094 63.100 0.097 0.000 0.795 5 P CB 1.462 33.183 31.700 0.035 0.000 1.038 6 V N 0.464 120.406 119.914 0.047 0.000 3.177 6 V HA 0.298 4.418 4.120 0.000 0.000 0.287 6 V C -2.472 173.636 176.094 0.024 0.000 1.465 6 V CA -1.195 61.125 62.300 0.033 0.000 1.020 6 V CB 2.148 33.990 31.823 0.031 0.000 1.152 6 V HN 0.697 8.887 8.190 0.000 0.000 0.448 7 P HA 0.271 4.691 4.420 0.000 0.000 0.271 7 P C -0.151 177.158 177.300 0.015 0.000 1.216 7 P CA -0.205 62.905 63.100 0.016 0.000 0.776 7 P CB 1.474 33.182 31.700 0.014 0.000 0.881 8 K N 2.135 122.543 120.400 0.013 0.000 2.067 8 K HA 0.059 4.379 4.320 0.000 0.000 0.203 8 K C 0.547 177.152 176.600 0.010 0.000 1.048 8 K CA 1.303 57.597 56.287 0.012 0.000 0.954 8 K CB 0.248 32.755 32.500 0.011 0.000 0.737 8 K HN 0.282 8.532 8.250 0.000 0.000 0.444 9 K N 1.257 121.662 120.400 0.009 0.000 2.378 9 K HA 0.148 4.468 4.320 0.000 0.000 0.252 9 K C -1.242 175.362 176.600 0.008 0.000 0.931 9 K CA -0.757 55.535 56.287 0.007 0.000 0.794 9 K CB 1.829 34.333 32.500 0.006 0.000 1.181 9 K HN 0.009 8.259 8.250 0.000 0.000 0.425 10 K N 1.822 122.226 120.400 0.007 0.000 2.511 10 K HA 0.002 4.323 4.320 0.000 0.000 0.280 10 K C -0.608 175.996 176.600 0.007 0.000 1.008 10 K CA 0.606 56.897 56.287 0.007 0.000 1.050 10 K CB 0.336 32.839 32.500 0.006 0.000 0.889 10 K HN 0.410 8.660 8.250 0.000 0.000 0.484 11 T N 3.767 118.326 114.554 0.008 0.000 2.784 11 T HA -0.005 4.345 4.350 0.000 0.000 0.291 11 T C 0.127 174.830 174.700 0.006 0.000 0.942 11 T CA -0.103 62.001 62.100 0.008 0.000 1.161 11 T CB 0.268 69.142 68.868 0.010 0.000 0.885 11 T HN 0.731 8.971 8.240 0.000 0.000 0.534 12 S N 3.930 119.633 115.700 0.004 0.000 2.553 12 S HA 0.021 4.492 4.470 0.000 0.000 0.271 12 S C 1.326 175.927 174.600 0.002 0.000 1.362 12 S CA -0.362 57.840 58.200 0.002 0.000 1.010 12 S CB 0.690 63.890 63.200 0.000 0.000 0.865 12 S HN 0.720 9.030 8.310 0.000 0.000 0.543 13 K N 1.211 121.611 120.400 0.000 0.000 2.062 13 K HA -0.013 4.307 4.320 0.000 0.000 0.205 13 K C 2.549 179.146 176.600 -0.004 0.000 1.051 13 K CA 1.119 57.405 56.287 -0.000 0.000 0.941 13 K CB -0.699 31.800 32.500 -0.001 0.000 0.719 13 K HN 0.684 8.934 8.250 0.000 0.000 0.440 14 A N 2.131 124.947 122.820 -0.006 0.000 1.865 14 A HA -0.229 4.091 4.320 0.000 0.000 0.217 14 A C 2.206 179.782 177.584 -0.013 0.000 1.191 14 A CA 1.821 53.851 52.037 -0.011 0.000 0.623 14 A CB -0.596 18.398 19.000 -0.010 0.000 0.826 14 A HN 0.272 8.422 8.150 0.000 0.000 0.444 15 R N 0.115 120.610 120.500 -0.008 0.000 2.096 15 R HA -0.210 4.130 4.340 0.000 0.000 0.235 15 R C 2.442 178.738 176.300 -0.007 0.000 1.127 15 R CA 1.819 57.915 56.100 -0.007 0.000 0.968 15 R CB -0.297 30.002 30.300 -0.001 0.000 0.861 15 R HN 0.707 8.977 8.270 0.000 0.000 0.440 16 R N 0.310 120.809 120.500 -0.002 0.000 2.070 16 R HA -0.115 4.225 4.340 0.000 0.000 0.227 16 R C 1.446 177.743 176.300 -0.005 0.000 1.147 16 R CA 1.976 58.079 56.100 0.005 0.000 0.924 16 R CB -0.862 29.445 30.300 0.011 0.000 0.827 16 R HN 0.074 8.344 8.270 0.000 0.000 0.431 17 D N 0.541 120.934 120.400 -0.010 0.000 2.322 17 D HA -0.143 4.497 4.640 0.000 0.000 0.210 17 D C 1.399 177.659 176.300 -0.065 0.000 0.983 17 D CA 1.621 55.607 54.000 -0.024 0.000 0.902 17 D CB -0.059 40.729 40.800 -0.020 0.000 0.905 17 D HN 0.561 8.931 8.370 0.000 0.000 0.483 18 A N -0.224 122.555 122.820 -0.068 0.000 2.267 18 A HA 0.040 4.360 4.320 0.000 0.000 0.213 18 A C 1.971 179.478 177.584 -0.128 0.000 1.192 18 A CA -0.058 51.916 52.037 -0.106 0.000 0.851 18 A CB -0.086 18.870 19.000 -0.073 0.000 0.881 18 A HN 0.043 8.193 8.150 0.000 0.000 0.494 19 R N 0.265 120.709 120.500 -0.093 0.000 2.276 19 R HA 0.053 4.393 4.340 0.000 0.000 0.203 19 R C 0.977 177.126 176.300 -0.251 0.000 1.017 19 R CA 0.532 56.588 56.100 -0.074 0.000 1.010 19 R CB -0.081 30.220 30.300 0.002 0.000 0.900 19 R HN 0.459 8.729 8.270 0.000 0.000 0.469 20 R N -0.184 120.118 120.500 -0.331 0.000 2.362 20 R HA 0.063 4.403 4.340 0.000 0.000 0.227 20 R C 1.688 177.673 176.300 -0.524 0.000 0.905 20 R CA 0.558 56.274 56.100 -0.640 0.000 1.067 20 R CB 0.529 30.738 30.300 -0.153 0.000 1.078 20 R HN 0.152 8.422 8.270 0.000 0.000 0.516 21 S N 0.387 115.800 115.700 -0.479 0.000 2.537 21 S HA -0.121 4.349 4.470 0.000 0.000 0.240 21 S C 0.863 175.012 174.600 -0.751 0.000 0.981 21 S CA 0.700 58.562 58.200 -0.564 0.000 0.948 21 S CB -0.162 62.671 63.200 -0.613 0.000 0.759 21 S HN 0.389 8.699 8.310 0.000 0.000 0.531 22 H N -0.312 118.614 119.070 -0.239 0.000 2.510 22 H HA 0.300 4.856 4.556 0.000 0.000 0.266 22 H C 0.271 175.600 175.328 0.003 0.000 1.146 22 H CA -0.266 55.716 56.048 -0.110 0.000 0.993 22 H CB -0.013 29.706 29.762 -0.072 0.000 1.727 22 H HN 0.471 8.751 8.280 0.000 0.000 0.590 23 H N 0.283 119.377 119.070 0.039 0.000 2.595 23 H HA 0.277 4.833 4.556 0.000 0.000 0.265 23 H C 1.227 176.567 175.328 0.020 0.000 0.953 23 H CA 0.204 56.270 56.048 0.031 0.000 1.197 23 H CB 0.236 30.006 29.762 0.013 0.000 1.438 23 H HN 0.265 8.545 8.280 0.000 0.000 0.531 24 A N 2.311 125.202 122.820 0.118 0.000 2.591 24 A HA 0.014 4.334 4.320 0.000 0.000 0.244 24 A C 0.521 178.144 177.584 0.064 0.000 1.031 24 A CA 0.107 52.185 52.037 0.069 0.000 0.767 24 A CB -0.660 18.362 19.000 0.036 0.000 0.942 24 A HN 0.324 8.474 8.150 0.000 0.000 0.514 25 L N 2.236 123.487 121.223 0.047 0.000 2.452 25 L HA 0.332 4.672 4.340 0.000 0.000 0.267 25 L C 1.227 178.115 176.870 0.029 0.000 1.188 25 L CA 0.005 54.866 54.840 0.035 0.000 0.821 25 L CB 0.614 42.687 42.059 0.023 0.000 1.102 25 L HN 0.830 9.060 8.230 0.000 0.000 0.470 26 T N -0.384 114.185 114.554 0.026 0.000 2.753 26 T HA 0.411 4.761 4.350 0.000 0.000 0.297 26 T C -1.995 172.715 174.700 0.016 0.000 0.981 26 T CA -1.765 60.348 62.100 0.022 0.000 0.956 26 T CB 0.714 69.596 68.868 0.022 0.000 0.936 26 T HN 0.437 8.677 8.240 0.000 0.000 0.463 27 P HA 0.083 4.503 4.420 0.000 0.000 0.259 27 P C -1.881 175.425 177.300 0.011 0.000 1.163 27 P CA -0.728 62.379 63.100 0.012 0.000 0.760 27 P CB -0.289 31.418 31.700 0.011 0.000 0.762 28 P HA -0.071 4.349 4.420 0.000 0.000 0.268 28 P C -0.084 177.223 177.300 0.011 0.000 1.189 28 P CA 0.317 63.422 63.100 0.009 0.000 0.771 28 P CB 0.266 31.969 31.700 0.006 0.000 0.822 29 T N 2.942 117.504 114.554 0.014 0.000 2.781 29 T HA 0.525 4.875 4.350 0.000 0.000 0.305 29 T C -0.103 174.610 174.700 0.022 0.000 1.001 29 T CA -0.725 61.386 62.100 0.019 0.000 0.950 29 T CB -0.747 68.135 68.868 0.023 0.000 0.955 29 T HN 0.244 8.484 8.240 0.000 0.000 0.471 30 L N 4.673 125.907 121.223 0.018 0.000 2.313 30 L HA 0.953 5.293 4.340 0.000 0.000 0.268 30 L C 0.032 176.913 176.870 0.019 0.000 1.010 30 L CA -1.493 53.357 54.840 0.016 0.000 0.814 30 L CB 1.796 43.860 42.059 0.008 0.000 1.304 30 L HN 0.537 8.767 8.230 0.000 0.000 0.441 31 V N -2.090 117.833 119.914 0.016 0.000 3.182 31 V HA 0.561 4.681 4.120 0.000 0.000 0.308 31 V C -2.566 173.533 176.094 0.009 0.000 1.240 31 V CA -1.667 60.643 62.300 0.017 0.000 1.063 31 V CB 1.740 33.577 31.823 0.023 0.000 1.076 31 V HN 0.450 8.640 8.190 0.000 0.000 0.446 32 P HA -0.107 4.313 4.420 0.000 0.000 0.212 32 P C 0.409 177.712 177.300 0.004 0.000 0.907 32 P CA 2.831 65.937 63.100 0.010 0.000 0.993 32 P CB -0.009 31.701 31.700 0.016 0.000 0.646 33 C N -4.259 115.046 119.300 0.009 0.000 3.466 33 C HA -0.008 4.452 4.460 0.000 0.000 0.364 33 C C -1.896 173.105 174.990 0.018 0.000 0.912 33 C CA -0.643 58.377 59.018 0.003 0.000 3.864 33 C CB -2.572 25.159 27.740 -0.015 0.000 1.090 33 C HN 0.274 8.504 8.230 0.000 0.000 0.606 34 P HA -0.223 4.197 4.420 0.000 0.000 0.211 34 P C 1.335 178.666 177.300 0.050 0.000 1.038 34 P CA 2.546 65.681 63.100 0.058 0.000 0.988 34 P CB 0.045 31.808 31.700 0.105 0.000 0.758 35 E N -1.521 118.715 120.200 0.060 0.000 2.517 35 E HA -0.086 4.264 4.350 0.000 0.000 0.207 35 E C 0.435 177.051 176.600 0.027 0.000 1.144 35 E CA 0.591 57.021 56.400 0.051 0.000 0.920 35 E CB -1.057 28.677 29.700 0.056 0.000 0.867 35 E HN 0.236 8.596 8.360 0.000 0.000 0.580 36 C N -0.383 118.928 119.300 0.019 0.000 3.268 36 C HA 0.133 4.593 4.460 0.000 0.000 0.374 36 C C 1.412 176.406 174.990 0.007 0.000 1.126 36 C CA -0.813 58.211 59.018 0.009 0.000 1.162 36 C CB 0.859 28.599 27.740 0.000 0.000 1.503 36 C HN 0.431 8.661 8.230 0.000 0.000 0.538 37 K N 3.730 124.133 120.400 0.005 0.000 2.026 37 K HA 0.164 4.484 4.320 0.000 0.000 0.208 37 K C 1.001 177.601 176.600 0.001 0.000 1.048 37 K CA 1.558 57.848 56.287 0.005 0.000 0.929 37 K CB -0.469 32.033 32.500 0.004 0.000 0.713 37 K HN 1.492 9.742 8.250 0.000 0.000 0.439 38 A N 2.096 124.914 122.820 -0.003 0.000 2.622 38 A HA -0.057 4.263 4.320 0.000 0.000 0.235 38 A C 0.304 177.883 177.584 -0.009 0.000 1.013 38 A CA 0.385 52.417 52.037 -0.008 0.000 0.765 38 A CB -0.195 18.797 19.000 -0.013 0.000 0.921 38 A HN 0.386 8.536 8.150 0.000 0.000 0.506 39 M N 1.984 121.579 119.600 -0.008 0.000 2.250 39 M HA 0.441 4.921 4.480 0.000 0.000 0.344 39 M C 0.093 176.385 176.300 -0.014 0.000 1.150 39 M CA 0.044 55.339 55.300 -0.007 0.000 1.147 39 M CB 1.273 33.871 32.600 -0.003 0.000 1.498 39 M HN 0.883 9.173 8.290 0.000 0.000 0.461 40 K N 2.688 123.080 120.400 -0.013 0.000 2.587 40 K HA 0.613 4.933 4.320 0.000 0.000 0.276 40 K C -3.170 173.425 176.600 -0.009 0.000 0.956 40 K CA -1.399 54.876 56.287 -0.020 0.000 0.857 40 K CB 0.331 32.805 32.500 -0.043 0.000 1.431 40 K HN 0.202 8.452 8.250 0.000 0.000 0.420 41 P HA 0.056 4.476 4.420 0.000 0.000 0.265 41 P C -2.192 175.126 177.300 0.029 0.000 1.187 41 P CA -0.474 62.635 63.100 0.015 0.000 0.766 41 P CB -0.195 31.511 31.700 0.009 0.000 0.820 42 P HA -0.065 4.355 4.420 0.000 0.000 0.271 42 P C 0.476 177.877 177.300 0.170 0.000 1.244 42 P CA 0.405 63.566 63.100 0.102 0.000 0.793 42 P CB 0.076 31.893 31.700 0.194 0.000 0.984 43 H N -3.238 115.860 119.070 0.047 0.000 3.141 43 H HA -0.151 4.405 4.556 0.000 0.000 0.260 43 H C 0.958 176.292 175.328 0.009 0.000 1.132 43 H CA 1.386 57.470 56.048 0.061 0.000 1.171 43 H CB -2.090 27.700 29.762 0.047 0.000 1.274 43 H HN 0.653 8.933 8.280 0.000 0.000 0.329 44 T N -2.820 111.736 114.554 0.002 0.000 2.923 44 T HA 0.615 4.965 4.350 0.000 0.000 0.282 44 T C 0.595 175.108 174.700 -0.311 0.000 1.137 44 T CA -0.421 61.623 62.100 -0.094 0.000 0.958 44 T CB 1.760 70.584 68.868 -0.074 0.000 1.961 44 T HN -0.023 8.217 8.240 0.000 0.000 0.586 45 V N 0.666 120.388 119.914 -0.320 0.000 2.409 45 V HA 0.341 4.461 4.120 0.000 0.000 0.290 45 V C 0.278 176.197 176.094 -0.291 0.000 1.017 45 V CA -1.277 60.736 62.300 -0.477 0.000 0.841 45 V CB 0.932 32.539 31.823 -0.358 0.000 1.003 45 V HN 1.221 9.411 8.190 0.000 0.000 0.426 46 C N 9.836 128.963 119.300 -0.288 0.000 2.551 46 C HA 0.115 4.575 4.460 0.000 0.000 0.400 46 C C -0.353 174.561 174.990 -0.127 0.000 1.460 46 C CA -0.907 58.016 59.018 -0.159 0.000 1.447 46 C CB -0.277 27.390 27.740 -0.122 0.000 2.401 46 C HN 0.780 9.010 8.230 0.000 0.000 0.623 47 P HA -0.053 4.367 4.420 0.000 0.000 0.301 47 P C 0.120 177.388 177.300 -0.054 0.000 1.445 47 P CA 1.303 64.360 63.100 -0.071 0.000 0.741 47 P CB 0.024 31.691 31.700 -0.055 0.000 1.426 48 E N -1.322 118.844 120.200 -0.056 0.000 3.541 48 E HA -0.038 4.312 4.350 0.000 0.000 0.275 48 E C 1.634 178.212 176.600 -0.037 0.000 1.217 48 E CA 0.210 56.587 56.400 -0.038 0.000 1.883 48 E CB -1.039 28.644 29.700 -0.029 0.000 1.954 48 E HN 0.168 8.528 8.360 0.000 0.000 0.889 49 C N 2.119 121.398 119.300 -0.036 0.000 2.422 49 C HA 0.439 4.899 4.460 0.000 0.000 0.286 49 C C 1.470 176.437 174.990 -0.037 0.000 1.412 49 C CA 0.116 59.118 59.018 -0.026 0.000 1.786 49 C CB -1.768 25.961 27.740 -0.018 0.000 1.835 49 C HN 0.597 8.827 8.230 0.000 0.000 0.533 50 G N -0.551 108.204 108.800 -0.075 0.000 2.960 50 G HA2 -0.201 3.759 3.960 0.000 0.000 0.267 50 G HA3 -0.201 3.759 3.960 0.000 0.000 0.267 50 G C -0.312 174.531 174.900 -0.095 0.000 1.492 50 G CA 0.223 45.257 45.100 -0.110 0.000 0.953 50 G HN 0.566 8.856 8.290 0.000 0.000 0.555 51 Y N -0.035 120.139 120.300 -0.210 0.000 2.695 51 Y HA 0.426 4.976 4.550 0.000 0.000 0.485 51 Y C 1.486 177.213 175.900 -0.288 0.000 1.363 51 Y CA 1.041 58.879 58.100 -0.438 0.000 2.129 51 Y CB -0.456 37.687 38.460 -0.529 0.000 1.790 51 Y HN 0.723 9.003 8.280 0.000 0.000 0.690 52 Y N -2.773 117.635 120.300 0.179 0.000 2.549 52 Y HA 0.615 5.165 4.550 0.000 0.000 0.339 52 Y C 0.423 176.347 175.900 0.039 0.000 1.053 52 Y CA -3.098 55.036 58.100 0.056 0.000 1.105 52 Y CB 0.254 38.711 38.460 -0.005 0.000 1.258 52 Y HN 0.595 8.875 8.280 0.000 0.000 0.478 53 A N 0.184 123.173 122.820 0.281 0.000 2.500 53 A HA 0.101 4.421 4.320 0.000 0.000 0.296 53 A C 0.465 178.165 177.584 0.193 0.000 1.469 53 A CA 1.430 53.581 52.037 0.190 0.000 0.793 53 A CB -2.003 17.083 19.000 0.143 0.000 1.042 53 A HN 1.846 9.996 8.150 0.000 0.000 0.409 54 G N -1.845 107.058 108.800 0.173 0.000 2.766 54 G HA2 0.584 4.544 3.960 0.000 0.000 0.288 54 G HA3 0.584 4.544 3.960 0.000 0.000 0.288 54 G C -0.463 174.493 174.900 0.094 0.000 1.408 54 G CA -0.672 44.533 45.100 0.174 0.000 0.852 54 G HN 0.601 8.891 8.290 0.000 0.000 0.487 55 R N 0.899 121.438 120.500 0.065 0.000 3.956 55 R HA 0.234 4.574 4.340 0.000 0.000 0.237 55 R C 1.225 177.519 176.300 -0.010 0.000 1.552 55 R CA -0.655 55.459 56.100 0.023 0.000 1.529 55 R CB -0.607 29.705 30.300 0.019 0.000 1.376 55 R HN 0.533 8.803 8.270 0.000 0.000 0.733 56 K N 0.079 120.474 120.400 -0.009 0.000 2.244 56 K HA -0.004 4.316 4.320 0.000 0.000 0.242 56 K C 0.855 177.441 176.600 -0.023 0.000 1.082 56 K CA 0.416 56.686 56.287 -0.028 0.000 0.841 56 K CB -0.730 31.760 32.500 -0.017 0.000 1.129 56 K HN 0.008 8.258 8.250 0.000 0.000 0.516 57 V N -1.589 118.311 119.914 -0.024 0.000 2.265 57 V HA 0.038 4.158 4.120 0.000 0.000 0.224 57 V C 1.296 177.384 176.094 -0.010 0.000 1.023 57 V CA 0.702 62.991 62.300 -0.018 0.000 1.011 57 V CB -0.887 30.924 31.823 -0.019 0.000 0.651 57 V HN 0.555 8.745 8.190 0.000 0.000 0.466 58 L N 0.271 121.490 121.223 -0.007 0.000 2.401 58 L HA 0.714 5.054 4.340 0.000 0.000 0.266 58 L C -0.613 176.257 176.870 -0.000 0.000 0.991 58 L CA -0.461 54.378 54.840 -0.002 0.000 0.818 58 L CB 2.183 44.241 42.059 -0.002 0.000 1.321 58 L HN 0.410 8.639 8.230 0.000 0.000 0.413 59 E N 1.066 121.269 120.200 0.004 0.000 2.447 59 E HA 0.747 5.097 4.350 0.000 0.000 0.258 59 E C -1.248 175.356 176.600 0.007 0.000 0.916 59 E CA -0.677 55.727 56.400 0.006 0.000 0.846 59 E CB 2.995 32.702 29.700 0.011 0.000 1.517 59 E HN 0.219 8.579 8.360 0.000 0.000 0.418 60 V N 0.000 119.919 119.914 0.009 0.000 0.000 60 V HA 0.000 4.120 4.120 0.000 0.000 0.000 60 V CA 0.000 62.305 62.300 0.008 0.000 0.000 60 V CB 0.000 31.827 31.823 0.007 0.000 0.000 60 V HN 0.000 8.190 8.190 0.000 0.000 0.000