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 2l12_1_A DATA FIRST_RESID 1 DATA SEQUENCE GEQVFAVESI RKKRVRKGKV EYLVKWKGWP PKYSTWEPEE HILDPRLVMA DATA SEQUENCE YEEKEE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.947 3.960 -0.022 0.000 0.244 1 G C 0.000 174.887 174.900 -0.022 0.000 0.946 1 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 2 E N 2.087 122.272 120.200 -0.025 0.000 2.283 2 E HA 0.071 4.411 4.350 -0.017 0.000 0.271 2 E C -0.465 176.125 176.600 -0.016 0.000 1.031 2 E CA -0.841 55.547 56.400 -0.021 0.000 0.868 2 E CB 0.873 30.556 29.700 -0.027 0.000 1.094 2 E HN 0.031 8.374 8.360 -0.027 0.000 0.401 3 Q N 1.587 121.393 119.800 0.009 0.000 2.381 3 Q HA 0.055 4.398 4.340 0.005 0.000 0.243 3 Q C -0.509 175.545 176.000 0.090 0.000 1.154 3 Q CA -0.177 55.652 55.803 0.042 0.000 0.899 3 Q CB -0.818 27.962 28.738 0.069 0.000 1.396 3 Q HN 0.124 8.400 8.270 0.010 0.000 0.485 4 V N 0.006 119.931 119.914 0.017 0.000 2.680 4 V HA 0.468 4.757 4.120 0.282 0.000 0.309 4 V C -1.173 174.901 176.094 -0.034 0.000 1.052 4 V CA -0.865 61.501 62.300 0.110 0.000 0.908 4 V CB 1.628 33.489 31.823 0.064 0.000 1.001 4 V HN -0.161 7.967 8.190 -0.103 0.000 0.431 5 F N 3.058 123.129 119.950 0.202 0.000 2.629 5 F HA 0.191 4.814 4.527 0.160 0.000 0.316 5 F C -0.619 175.396 175.800 0.359 0.000 1.081 5 F CA -1.553 56.587 58.000 0.234 0.000 0.954 5 F CB 2.552 41.597 39.000 0.074 0.000 1.337 5 F HN 0.016 8.727 8.300 0.686 0.000 0.474 6 A N 4.033 127.128 122.820 0.459 0.000 2.444 6 A HA 0.188 4.638 4.320 0.217 0.000 0.287 6 A C -0.817 176.969 177.584 0.337 0.000 1.195 6 A CA 0.033 52.255 52.037 0.308 0.000 0.858 6 A CB -0.863 18.273 19.000 0.227 0.000 1.117 6 A HN 0.338 8.765 8.150 0.462 0.000 0.521 7 V N 0.760 120.778 119.914 0.173 0.000 2.785 7 V HA 0.108 4.234 4.120 0.010 0.000 0.300 7 V C -1.157 174.918 176.094 -0.032 0.000 1.062 7 V CA -1.239 61.037 62.300 -0.041 0.000 1.029 7 V CB 1.507 33.114 31.823 -0.359 0.000 1.024 7 V HN -0.107 8.160 8.190 0.130 0.000 0.477 8 E N 5.607 125.762 120.200 -0.075 0.000 2.022 8 E HA -0.003 4.343 4.350 -0.007 0.000 0.193 8 E C -0.113 176.434 176.600 -0.089 0.000 0.969 8 E CA 1.742 58.113 56.400 -0.048 0.000 0.834 8 E CB 0.960 30.644 29.700 -0.028 0.000 0.798 8 E HN 0.591 8.875 8.360 -0.127 0.000 0.467 9 S N -4.420 111.196 115.700 -0.140 0.000 2.724 9 S HA 0.255 4.641 4.470 -0.140 0.000 0.278 9 S C -1.773 172.689 174.600 -0.230 0.000 1.190 9 S CA -0.795 57.322 58.200 -0.137 0.000 0.860 9 S CB 3.229 66.406 63.200 -0.039 0.000 1.206 9 S HN -0.768 7.439 8.310 -0.170 0.000 0.507 10 I N 1.028 121.449 120.570 -0.248 0.000 2.441 10 I HA -0.167 3.768 4.170 -0.393 0.000 0.287 10 I C -0.177 175.639 176.117 -0.502 0.000 1.049 10 I CA -1.008 60.029 61.300 -0.439 0.000 1.381 10 I CB -1.089 36.561 38.000 -0.583 0.000 1.409 10 I HN 0.189 8.305 8.210 -0.157 0.000 0.523 11 R N 6.369 126.605 120.500 -0.439 0.000 2.074 11 R HA -0.007 4.249 4.340 -0.140 0.000 0.218 11 R C 0.337 176.481 176.300 -0.260 0.000 1.137 11 R CA -0.202 55.732 56.100 -0.276 0.000 0.998 11 R CB 1.409 31.561 30.300 -0.247 0.000 0.895 11 R HN 0.503 8.405 8.270 -0.438 0.105 0.442 12 K N -2.983 117.215 120.400 -0.337 0.000 2.435 12 K HA 0.387 4.745 4.320 0.063 0.000 0.251 12 K C -2.107 174.446 176.600 -0.078 0.000 0.954 12 K CA -1.225 55.006 56.287 -0.093 0.000 0.820 12 K CB 4.049 36.592 32.500 0.072 0.000 1.292 12 K HN -0.627 7.364 8.250 -0.432 0.000 0.436 13 K N 2.690 123.143 120.400 0.088 0.000 2.468 13 K HA 0.695 5.073 4.320 -0.158 -0.153 0.252 13 K C -1.081 175.525 176.600 0.010 0.000 0.932 13 K CA -1.057 55.225 56.287 -0.008 0.000 0.794 13 K CB 3.321 35.895 32.500 0.123 0.000 1.241 13 K HN 0.287 8.651 8.250 0.191 0.000 0.428 14 R N 2.613 123.045 120.500 -0.115 0.000 2.741 14 R HA 0.274 4.571 4.340 -0.072 0.000 0.274 14 R C -2.755 173.442 176.300 -0.173 0.000 1.029 14 R CA -0.840 55.195 56.100 -0.109 0.000 0.880 14 R CB 2.337 32.573 30.300 -0.106 0.000 1.264 14 R HN 0.449 8.564 8.270 -0.259 0.000 0.465 15 V N 0.178 120.011 119.914 -0.135 0.000 2.378 15 V HA 0.249 4.420 4.120 -0.133 -0.131 0.288 15 V C -0.960 175.056 176.094 -0.130 0.000 1.016 15 V CA -0.555 61.672 62.300 -0.121 0.000 0.840 15 V CB 1.554 33.330 31.823 -0.078 0.000 0.994 15 V HN 0.235 8.357 8.190 -0.113 0.000 0.431 16 R N 7.819 128.236 120.500 -0.139 0.000 2.337 16 R HA 0.270 4.522 4.340 -0.146 0.000 0.319 16 R C -0.280 175.959 176.300 -0.101 0.000 0.954 16 R CA -1.135 54.877 56.100 -0.147 0.000 0.840 16 R CB 1.483 31.656 30.300 -0.212 0.000 1.164 16 R HN 0.575 8.665 8.270 -0.131 0.102 0.472 17 K N 6.337 126.688 120.400 -0.082 0.000 3.129 17 K HA -0.296 3.993 4.320 -0.053 0.000 0.273 17 K C -0.429 176.146 176.600 -0.042 0.000 1.123 17 K CA 0.654 56.906 56.287 -0.058 0.000 0.800 17 K CB -0.989 31.475 32.500 -0.060 0.000 1.238 17 K HN 1.081 9.281 8.250 -0.085 0.000 0.492 18 G N -5.251 103.524 108.800 -0.041 0.000 2.141 18 G HA2 -0.359 3.587 3.960 -0.024 0.000 0.231 18 G HA3 -0.359 3.590 3.960 -0.018 0.000 0.231 18 G C -1.035 173.854 174.900 -0.019 0.000 0.984 18 G CA -0.343 44.742 45.100 -0.025 0.000 0.660 18 G HN -0.044 8.184 8.290 -0.051 0.031 0.525 19 K N 1.097 121.477 120.400 -0.033 0.000 2.483 19 K HA 0.418 4.739 4.320 0.002 0.000 0.256 19 K C -1.149 175.423 176.600 -0.046 0.000 0.961 19 K CA -2.019 54.255 56.287 -0.022 0.000 0.873 19 K CB 1.376 33.863 32.500 -0.022 0.000 1.107 19 K HN -0.371 7.672 8.250 -0.050 0.177 0.432 20 V N 6.951 126.847 119.914 -0.031 0.000 2.403 20 V HA -0.084 4.099 4.120 -0.154 -0.155 0.265 20 V C -0.607 175.397 176.094 -0.150 0.000 1.034 20 V CA 0.734 62.968 62.300 -0.111 0.000 1.036 20 V CB -0.588 31.194 31.823 -0.067 0.000 1.032 20 V HN 0.736 8.931 8.190 0.008 0.000 0.478 21 E N 6.270 126.343 120.200 -0.211 0.000 2.212 21 E HA 0.384 4.798 4.350 0.106 0.000 0.270 21 E C -1.764 174.759 176.600 -0.127 0.000 0.956 21 E CA -2.297 54.079 56.400 -0.040 0.000 0.825 21 E CB 2.869 32.603 29.700 0.057 0.000 1.167 21 E HN 0.196 8.424 8.360 -0.221 0.000 0.400 22 Y N -1.653 118.769 120.300 0.204 0.000 2.373 22 Y HA 0.425 5.189 4.550 0.057 -0.180 0.336 22 Y C -0.906 174.903 175.900 -0.152 0.000 0.979 22 Y CA -1.817 56.301 58.100 0.031 0.000 1.080 22 Y CB 3.279 41.679 38.460 -0.099 0.000 1.190 22 Y HN 0.379 8.775 8.280 0.383 0.113 0.446 23 L N 4.701 125.655 121.223 -0.449 0.000 2.451 23 L HA 0.149 4.028 4.340 -1.076 -0.185 0.272 23 L C -1.010 175.541 176.870 -0.532 0.000 1.258 23 L CA -0.413 53.864 54.840 -0.938 0.000 1.132 23 L CB -0.317 40.907 42.059 -1.391 0.000 1.361 23 L HN 0.434 8.442 8.230 -0.370 0.000 0.438 24 V N 8.024 127.679 119.914 -0.430 0.000 2.425 24 V HA -0.212 3.728 4.120 -0.494 -0.117 0.276 24 V C -0.735 174.930 176.094 -0.715 0.000 1.017 24 V CA 0.288 62.241 62.300 -0.579 0.000 1.062 24 V CB -0.900 30.484 31.823 -0.731 0.000 0.997 24 V HN 0.250 8.223 8.190 -0.331 0.019 0.476 25 K N 8.399 128.491 120.400 -0.514 0.000 2.349 25 K HA 0.101 4.299 4.320 -0.202 0.000 0.289 25 K C -1.154 175.225 176.600 -0.369 0.000 1.064 25 K CA -1.738 54.359 56.287 -0.316 0.000 0.947 25 K CB 0.113 32.512 32.500 -0.168 0.000 1.007 25 K HN -0.139 7.848 8.250 -0.438 0.000 0.478 26 W N 5.631 126.927 121.300 -0.007 0.000 2.331 26 W HA 0.074 4.768 4.660 0.057 0.000 0.306 26 W C 0.769 177.391 176.519 0.172 0.000 1.162 26 W CA -1.080 56.303 57.345 0.063 0.000 1.232 26 W CB 0.259 29.676 29.460 -0.072 0.000 1.235 26 W HN 0.521 8.786 8.180 0.142 0.000 0.479 27 K N 6.713 127.295 120.400 0.303 0.000 2.103 27 K HA -0.150 4.256 4.320 0.143 0.000 0.204 27 K C 1.204 177.924 176.600 0.199 0.000 1.052 27 K CA 2.557 58.960 56.287 0.193 0.000 0.945 27 K CB 0.003 32.578 32.500 0.125 0.000 0.722 27 K HN -0.283 8.145 8.250 0.297 0.000 0.443 28 G N -3.145 105.813 108.800 0.263 0.000 2.650 28 G HA2 -0.076 3.897 3.960 0.023 0.000 0.214 28 G HA3 -0.076 3.921 3.960 0.062 0.000 0.214 28 G C -0.317 174.531 174.900 -0.088 0.000 1.136 28 G CA -0.114 45.034 45.100 0.080 0.000 0.789 28 G HN 0.012 8.530 8.290 0.380 0.000 0.536 29 W N -0.301 121.030 121.300 0.052 0.000 2.570 29 W HA 0.334 4.940 4.660 -0.091 0.000 0.337 29 W C -2.479 174.077 176.519 0.061 0.000 1.067 29 W CA -2.965 54.380 57.345 0.000 0.000 1.229 29 W CB 0.546 30.005 29.460 -0.002 0.000 1.355 29 W HN -0.725 7.588 8.180 0.527 0.183 0.555 30 P HA 0.227 4.734 4.420 0.144 0.000 0.272 30 P C -1.080 176.368 177.300 0.247 0.000 1.230 30 P CA -1.527 61.700 63.100 0.211 0.000 0.788 30 P CB 0.212 32.030 31.700 0.197 0.000 0.949 31 P HA -0.067 4.409 4.420 0.093 0.000 0.225 31 P C 0.935 178.285 177.300 0.084 0.000 1.148 31 P CA 1.857 65.016 63.100 0.098 0.000 0.779 31 P CB 0.245 31.976 31.700 0.052 0.000 0.780 32 K N -3.788 116.682 120.400 0.117 0.000 2.155 32 K HA -0.217 4.106 4.320 0.005 0.000 0.203 32 K C 0.738 177.330 176.600 -0.014 0.000 1.052 32 K CA 2.065 58.379 56.287 0.045 0.000 0.948 32 K CB -0.996 31.530 32.500 0.042 0.000 0.728 32 K HN -0.070 8.229 8.250 0.154 0.044 0.448 33 Y N -1.549 118.802 120.300 0.085 0.000 2.471 33 Y HA -0.022 4.526 4.550 -0.004 0.000 0.286 33 Y C -0.857 175.081 175.900 0.063 0.000 1.188 33 Y CA 0.455 58.588 58.100 0.054 0.000 1.286 33 Y CB -0.328 38.235 38.460 0.172 0.000 1.072 33 Y HN -0.615 7.801 8.280 0.406 0.107 0.517 34 S N -0.102 115.715 115.700 0.195 0.000 2.528 34 S HA 0.015 4.870 4.470 0.499 -0.086 0.277 34 S C -0.212 174.389 174.600 0.003 0.000 1.297 34 S CA 1.041 59.340 58.200 0.165 0.000 1.052 34 S CB 0.817 63.993 63.200 -0.041 0.000 0.917 34 S HN -0.854 7.350 8.310 0.142 0.191 0.492 35 T N 1.496 116.121 114.554 0.119 0.000 2.926 35 T HA 0.300 4.604 4.350 -0.076 0.000 0.289 35 T C -1.764 172.868 174.700 -0.112 0.000 1.054 35 T CA -1.698 60.415 62.100 0.022 0.000 1.015 35 T CB 2.205 71.162 68.868 0.148 0.000 1.167 35 T HN -0.213 8.267 8.240 0.400 0.000 0.526 36 W N -0.303 121.030 121.300 0.055 0.000 2.316 36 W HA 0.282 5.145 4.660 0.009 -0.198 0.339 36 W C -0.383 176.136 176.519 0.001 0.000 1.002 36 W CA -1.402 55.949 57.345 0.011 0.000 1.465 36 W CB 0.387 29.830 29.460 -0.027 0.000 1.300 36 W HN 0.357 8.700 8.180 0.272 0.000 0.378 37 E N 3.801 124.113 120.200 0.186 0.000 2.146 37 E HA 0.439 4.770 4.350 -0.033 0.000 0.282 37 E C -1.504 175.192 176.600 0.161 0.000 0.989 37 E CA -3.668 52.794 56.400 0.104 0.000 0.799 37 E CB 0.703 30.495 29.700 0.155 0.000 1.088 37 E HN 0.135 8.574 8.360 0.131 0.000 0.397 38 P HA 0.222 4.959 4.420 0.241 -0.172 0.274 38 P C 1.003 178.465 177.300 0.270 0.000 1.260 38 P CA -0.692 62.504 63.100 0.160 0.000 0.793 38 P CB 1.257 32.966 31.700 0.015 0.000 1.048 39 E N -0.352 120.061 120.200 0.355 0.000 2.209 39 E HA -0.427 3.990 4.350 0.112 0.000 0.196 39 E C 0.793 177.484 176.600 0.152 0.000 0.993 39 E CA 2.474 59.017 56.400 0.237 0.000 0.819 39 E CB -1.400 28.462 29.700 0.270 0.000 0.745 39 E HN 0.241 8.828 8.360 0.378 0.000 0.477 40 E N -1.797 118.516 120.200 0.187 0.000 2.160 40 E HA -0.274 4.165 4.350 0.147 0.000 0.195 40 E C 0.628 177.394 176.600 0.276 0.000 0.991 40 E CA 2.192 58.724 56.400 0.219 0.000 0.810 40 E CB -0.356 29.505 29.700 0.268 0.000 0.742 40 E HN 0.203 8.639 8.360 0.183 0.034 0.466 41 H N -4.685 114.425 119.070 0.067 0.000 2.595 41 H HA -0.010 4.582 4.556 0.059 0.000 0.265 41 H C 0.463 175.806 175.328 0.025 0.000 0.953 41 H CA -0.269 55.817 56.048 0.063 0.000 1.197 41 H CB 1.549 31.370 29.762 0.099 0.000 1.438 41 H HN -0.436 7.898 8.280 0.351 0.158 0.531 42 I N 0.885 121.513 120.570 0.097 0.000 2.494 42 I HA -0.273 3.864 4.170 -0.055 0.000 0.289 42 I C 0.008 176.107 176.117 -0.029 0.000 1.106 42 I CA 0.080 61.354 61.300 -0.044 0.000 1.369 42 I CB -1.291 36.580 38.000 -0.217 0.000 1.410 42 I HN -0.556 7.618 8.210 0.122 0.109 0.523 43 L N 5.902 127.109 121.223 -0.027 0.000 2.084 43 L HA -0.092 4.243 4.340 -0.007 0.000 0.202 43 L C 0.372 177.223 176.870 -0.032 0.000 1.074 43 L CA 0.908 55.737 54.840 -0.017 0.000 0.757 43 L CB 0.602 42.658 42.059 -0.005 0.000 0.918 43 L HN 0.219 8.431 8.230 -0.030 0.000 0.444 44 D N -1.731 118.639 120.400 -0.050 0.000 2.225 44 D HA 0.237 4.858 4.640 -0.032 0.000 0.248 44 D C -0.723 175.538 176.300 -0.063 0.000 1.096 44 D CA -2.765 51.207 54.000 -0.047 0.000 0.863 44 D CB 2.346 43.118 40.800 -0.045 0.000 1.156 44 D HN -0.485 7.847 8.370 -0.062 0.000 0.450 45 P HA -0.037 4.352 4.420 -0.051 0.000 0.217 45 P C 1.147 178.424 177.300 -0.038 0.000 1.151 45 P CA 1.472 64.548 63.100 -0.040 0.000 0.828 45 P CB 0.639 32.328 31.700 -0.019 0.000 0.788 46 R N -2.286 118.196 120.500 -0.030 0.000 2.237 46 R HA -0.171 4.163 4.340 -0.009 0.000 0.219 46 R C 2.641 178.924 176.300 -0.029 0.000 1.080 46 R CA 2.407 58.495 56.100 -0.020 0.000 0.995 46 R CB -0.830 29.462 30.300 -0.014 0.000 0.875 46 R HN -0.469 7.916 8.270 -0.029 -0.133 0.462 47 L N 0.233 121.419 121.223 -0.061 0.000 2.012 47 L HA -0.248 4.045 4.340 -0.078 0.000 0.210 47 L C 0.776 177.593 176.870 -0.087 0.000 1.073 47 L CA 3.077 57.860 54.840 -0.095 0.000 0.748 47 L CB -0.295 41.675 42.059 -0.149 0.000 0.891 47 L HN -0.540 7.738 8.230 -0.066 -0.087 0.431 48 V N -2.231 117.623 119.914 -0.100 0.000 2.535 48 V HA -0.405 3.712 4.120 -0.005 0.000 0.246 48 V C 1.952 178.105 176.094 0.098 0.000 1.045 48 V CA 4.016 66.300 62.300 -0.026 0.000 1.058 48 V CB 0.086 31.835 31.823 -0.123 0.000 0.689 48 V HN -0.827 7.292 8.190 -0.119 0.000 0.461 49 M N -1.156 118.468 119.600 0.040 0.000 2.213 49 M HA -0.422 4.089 4.480 0.052 0.000 0.263 49 M C 2.204 178.529 176.300 0.042 0.000 1.062 49 M CA 3.777 59.101 55.300 0.040 0.000 1.105 49 M CB -0.264 32.345 32.600 0.016 0.000 1.385 49 M HN -0.129 8.161 8.290 0.001 0.000 0.417 50 A N -1.232 121.616 122.820 0.046 0.000 1.877 50 A HA -0.174 4.319 4.320 0.025 -0.158 0.216 50 A C 2.304 179.935 177.584 0.077 0.000 1.186 50 A CA 2.615 54.680 52.037 0.046 0.000 0.620 50 A CB -0.971 18.050 19.000 0.036 0.000 0.822 50 A HN -0.307 7.747 8.150 0.036 0.117 0.443 51 Y N -0.179 120.114 120.300 -0.012 0.000 2.207 51 Y HA -0.318 4.230 4.550 -0.004 0.000 0.287 51 Y C 1.402 177.311 175.900 0.015 0.000 1.156 51 Y CA 2.795 60.897 58.100 0.002 0.000 1.182 51 Y CB 0.116 38.584 38.460 0.014 0.000 0.979 51 Y HN -0.394 8.013 8.280 0.212 0.000 0.521 52 E N -3.391 116.750 120.200 -0.098 0.000 2.472 52 E HA -0.014 4.127 4.350 -0.347 0.000 0.196 52 E C -0.656 175.888 176.600 -0.093 0.000 1.033 52 E CA -0.019 56.279 56.400 -0.170 0.000 0.886 52 E CB 0.998 30.674 29.700 -0.039 0.000 0.944 52 E HN -0.577 7.802 8.360 0.067 0.020 0.492 53 E N -6.523 113.647 120.200 -0.051 0.000 3.413 53 E HA -0.382 3.957 4.350 -0.018 0.000 0.300 53 E C -0.090 176.500 176.600 -0.015 0.000 0.891 53 E CA 1.414 57.796 56.400 -0.030 0.000 1.050 53 E CB -2.450 27.225 29.700 -0.041 0.000 1.534 53 E HN -0.330 7.830 8.360 -0.033 0.180 0.436 54 K N -2.173 118.224 120.400 -0.005 0.000 2.458 54 K HA 0.052 4.371 4.320 -0.001 0.000 0.194 54 K C 0.920 177.523 176.600 0.006 0.000 1.024 54 K CA -0.103 56.185 56.287 0.003 0.000 1.108 54 K CB -0.501 32.006 32.500 0.012 0.000 0.846 54 K HN -0.160 8.028 8.250 -0.002 0.061 0.518 55 E N -2.791 117.412 120.200 0.005 0.000 2.204 55 E HA -0.213 4.139 4.350 0.004 0.000 0.194 55 E C 0.390 176.991 176.600 0.001 0.000 0.989 55 E CA 0.733 57.136 56.400 0.004 0.000 0.824 55 E CB -0.265 29.438 29.700 0.005 0.000 0.756 55 E HN -0.276 8.023 8.360 0.005 0.064 0.477 56 E N 0.000 120.200 120.200 -0.001 0.000 0.000 56 E HA 0.000 4.349 4.350 -0.001 0.000 0.000 56 E CA 0.000 56.399 56.400 -0.002 0.000 0.000 56 E CB 0.000 29.698 29.700 -0.004 0.000 0.000 56 E HN 0.000 8.339 8.360 -0.002 0.020 0.000