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 2l1b_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 3.955 3.960 -0.008 0.000 0.244 1 G C 0.000 174.892 174.900 -0.014 0.000 0.946 1 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 2 E N 0.256 120.444 120.200 -0.020 0.000 2.460 2 E HA 0.166 4.503 4.350 -0.021 0.000 0.277 2 E C -1.196 175.374 176.600 -0.049 0.000 1.010 2 E CA -1.249 55.139 56.400 -0.019 0.000 0.838 2 E CB 1.385 31.090 29.700 0.009 0.000 1.448 2 E HN -0.167 8.177 8.360 -0.026 0.000 0.462 3 Q N 0.020 119.800 119.800 -0.032 0.000 2.664 3 Q HA 0.089 4.327 4.340 -0.170 0.000 0.223 3 Q C -0.721 175.209 176.000 -0.116 0.000 1.298 3 Q CA -0.357 55.407 55.803 -0.065 0.000 0.965 3 Q CB -1.297 27.492 28.738 0.086 0.000 1.510 3 Q HN 0.311 8.579 8.270 -0.003 0.000 0.567 4 V N 3.979 123.734 119.914 -0.265 0.000 2.455 4 V HA -0.071 4.078 4.120 0.049 0.000 0.273 4 V C -0.857 174.965 176.094 -0.454 0.000 1.045 4 V CA 0.976 63.172 62.300 -0.174 0.000 0.976 4 V CB 0.283 32.045 31.823 -0.101 0.000 0.993 4 V HN -0.194 7.791 8.190 -0.287 0.033 0.475 5 F N 7.015 127.001 119.950 0.060 0.000 2.629 5 F HA 0.199 4.778 4.527 0.087 0.000 0.316 5 F C -1.089 174.916 175.800 0.341 0.000 1.081 5 F CA -1.495 56.569 58.000 0.106 0.000 0.954 5 F CB 2.766 41.706 39.000 -0.100 0.000 1.337 5 F HN -0.074 8.415 8.300 0.316 0.000 0.474 6 A N 2.877 125.981 122.820 0.473 0.000 2.409 6 A HA 0.221 4.720 4.320 0.297 0.000 0.267 6 A C -1.469 176.401 177.584 0.478 0.000 1.127 6 A CA -0.191 52.063 52.037 0.361 0.000 0.795 6 A CB 0.306 19.433 19.000 0.212 0.000 1.061 6 A HN 0.363 8.776 8.150 0.439 0.000 0.502 7 V N 3.376 123.490 119.914 0.333 0.000 2.581 7 V HA 0.072 4.445 4.120 0.318 -0.062 0.303 7 V C -1.445 174.689 176.094 0.065 0.000 1.041 7 V CA -1.537 60.870 62.300 0.178 0.000 0.907 7 V CB 2.706 34.459 31.823 -0.117 0.000 0.994 7 V HN 0.117 8.451 8.190 0.239 0.000 0.442 8 E N 7.480 127.695 120.200 0.025 0.000 2.021 8 E HA -0.011 4.355 4.350 0.026 0.000 0.189 8 E C -0.073 176.502 176.600 -0.041 0.000 0.980 8 E CA 2.209 58.612 56.400 0.004 0.000 0.803 8 E CB 1.022 30.729 29.700 0.011 0.000 0.766 8 E HN 0.291 8.617 8.360 0.025 0.049 0.449 9 S N -4.210 111.427 115.700 -0.105 0.000 2.671 9 S HA 0.148 4.553 4.470 -0.109 0.000 0.270 9 S C -2.016 172.447 174.600 -0.228 0.000 1.166 9 S CA -0.621 57.505 58.200 -0.122 0.000 0.868 9 S CB 1.823 64.992 63.200 -0.052 0.000 1.190 9 S HN -0.227 7.996 8.310 -0.144 0.000 0.494 10 I N 1.340 121.756 120.570 -0.257 0.000 2.315 10 I HA 0.143 4.169 4.170 -0.427 -0.113 0.291 10 I C -0.186 175.636 176.117 -0.493 0.000 1.006 10 I CA -1.514 59.515 61.300 -0.452 0.000 1.265 10 I CB -0.811 36.807 38.000 -0.637 0.000 1.387 10 I HN 0.622 8.732 8.210 -0.166 0.000 0.475 11 R N 7.783 128.040 120.500 -0.405 0.000 2.057 11 R HA -0.158 4.092 4.340 -0.149 0.000 0.229 11 R C 0.095 176.228 176.300 -0.278 0.000 1.136 11 R CA 1.143 57.083 56.100 -0.267 0.000 0.952 11 R CB 1.067 31.223 30.300 -0.240 0.000 0.848 11 R HN 0.554 8.579 8.270 -0.409 0.000 0.430 12 K N -5.208 114.972 120.400 -0.366 0.000 2.439 12 K HA 0.388 4.713 4.320 0.008 0.000 0.260 12 K C -1.960 174.602 176.600 -0.063 0.000 1.032 12 K CA -1.400 54.814 56.287 -0.122 0.000 0.882 12 K CB 4.186 36.738 32.500 0.087 0.000 1.420 12 K HN -0.701 7.282 8.250 -0.444 0.000 0.455 13 K N 0.053 120.605 120.400 0.254 0.000 2.542 13 K HA 0.763 5.531 4.320 0.420 -0.196 0.259 13 K C -1.450 175.340 176.600 0.317 0.000 0.932 13 K CA -0.915 55.587 56.287 0.358 0.000 0.820 13 K CB 3.554 36.303 32.500 0.414 0.000 1.345 13 K HN 0.267 8.702 8.250 0.309 0.000 0.432 14 R N 1.306 121.944 120.500 0.230 0.000 2.826 14 R HA 0.312 4.706 4.340 0.090 0.000 0.269 14 R C -2.721 173.587 176.300 0.015 0.000 1.031 14 R CA -0.814 55.334 56.100 0.079 0.000 0.900 14 R CB 2.281 32.551 30.300 -0.051 0.000 1.318 14 R HN 0.568 8.984 8.270 0.243 0.000 0.447 15 V N 0.119 120.013 119.914 -0.032 0.000 2.524 15 V HA 0.613 4.903 4.120 -0.062 -0.207 0.297 15 V C -1.035 175.012 176.094 -0.078 0.000 1.035 15 V CA -0.721 61.550 62.300 -0.049 0.000 0.867 15 V CB 2.212 34.023 31.823 -0.021 0.000 1.004 15 V HN 0.186 8.353 8.190 -0.039 0.000 0.426 16 R N 7.803 128.246 120.500 -0.095 0.000 2.538 16 R HA 0.294 4.581 4.340 -0.088 0.000 0.292 16 R C -0.120 176.136 176.300 -0.073 0.000 1.008 16 R CA -0.772 55.268 56.100 -0.100 0.000 0.896 16 R CB 2.645 32.854 30.300 -0.151 0.000 1.187 16 R HN 0.560 8.773 8.270 -0.094 0.000 0.440 17 K N 4.048 124.413 120.400 -0.058 0.000 3.209 17 K HA -0.251 4.047 4.320 -0.037 0.000 0.289 17 K C -0.362 176.216 176.600 -0.036 0.000 1.191 17 K CA 0.699 56.961 56.287 -0.042 0.000 0.851 17 K CB -1.324 31.153 32.500 -0.038 0.000 1.242 17 K HN 1.029 9.244 8.250 -0.058 0.000 0.480 18 G N -4.810 103.966 108.800 -0.039 0.000 2.205 18 G HA2 -0.448 3.494 3.960 -0.030 0.000 0.261 18 G HA3 -0.448 3.495 3.960 -0.028 0.000 0.261 18 G C -0.796 174.078 174.900 -0.044 0.000 0.980 18 G CA -0.023 45.056 45.100 -0.034 0.000 0.632 18 G HN 0.022 8.254 8.290 -0.042 0.033 0.533 19 K N 1.870 122.236 120.400 -0.055 0.000 2.285 19 K HA 0.153 4.427 4.320 -0.078 0.000 0.286 19 K C -0.774 175.765 176.600 -0.103 0.000 1.072 19 K CA -1.575 54.667 56.287 -0.075 0.000 0.913 19 K CB -0.126 32.338 32.500 -0.060 0.000 1.067 19 K HN -0.473 7.545 8.250 -0.053 0.200 0.479 20 V N 7.343 127.175 119.914 -0.136 0.000 2.381 20 V HA 0.048 4.255 4.120 -0.106 -0.151 0.257 20 V C -0.226 175.617 176.094 -0.420 0.000 1.057 20 V CA -0.176 62.013 62.300 -0.185 0.000 1.013 20 V CB -1.766 29.989 31.823 -0.114 0.000 1.069 20 V HN 0.576 8.691 8.190 -0.125 0.000 0.484 21 E N 8.513 128.561 120.200 -0.254 0.000 2.216 21 E HA 0.299 4.488 4.350 -0.268 0.000 0.279 21 E C -1.482 175.099 176.600 -0.032 0.000 0.997 21 E CA -1.445 54.859 56.400 -0.159 0.000 0.817 21 E CB 2.057 31.796 29.700 0.064 0.000 1.096 21 E HN 0.231 8.417 8.360 -0.126 0.099 0.393 22 Y N 1.111 121.516 120.300 0.176 0.000 2.328 22 Y HA 0.229 4.924 4.550 0.022 -0.131 0.336 22 Y C -0.800 175.038 175.900 -0.104 0.000 0.960 22 Y CA -2.694 55.419 58.100 0.021 0.000 1.134 22 Y CB 1.236 39.652 38.460 -0.073 0.000 1.166 22 Y HN 0.431 8.548 8.280 -0.059 0.127 0.464 23 L N 5.218 126.311 121.223 -0.216 0.000 2.536 23 L HA 0.029 4.028 4.340 -0.818 -0.149 0.282 23 L C -1.341 175.236 176.870 -0.488 0.000 1.174 23 L CA -0.557 53.855 54.840 -0.714 0.000 0.989 23 L CB -0.307 41.015 42.059 -1.228 0.000 1.311 23 L HN 0.335 8.391 8.230 -0.109 0.108 0.455 24 V N 8.790 128.443 119.914 -0.435 0.000 2.397 24 V HA -0.193 3.614 4.120 -0.521 0.000 0.262 24 V C -1.289 174.372 176.094 -0.722 0.000 1.047 24 V CA 0.489 62.425 62.300 -0.607 0.000 1.003 24 V CB -0.441 30.909 31.823 -0.787 0.000 1.037 24 V HN 0.528 8.504 8.190 -0.356 0.000 0.480 25 K N 7.832 127.928 120.400 -0.506 0.000 2.292 25 K HA 0.105 4.305 4.320 -0.199 0.000 0.290 25 K C -0.759 175.684 176.600 -0.261 0.000 1.083 25 K CA -1.576 54.535 56.287 -0.294 0.000 0.918 25 K CB -0.316 32.082 32.500 -0.169 0.000 1.089 25 K HN -0.208 7.776 8.250 -0.444 0.000 0.473 26 W N 4.549 125.884 121.300 0.059 0.000 2.202 26 W HA -0.096 4.634 4.660 0.117 0.000 0.332 26 W C 0.672 177.255 176.519 0.107 0.000 1.263 26 W CA -0.261 57.164 57.345 0.133 0.000 1.223 26 W CB 0.550 30.169 29.460 0.266 0.000 1.128 26 W HN 0.347 8.604 8.180 0.127 0.000 0.573 27 K N 2.376 122.970 120.400 0.323 0.000 2.167 27 K HA -0.046 4.341 4.320 0.110 0.000 0.203 27 K C 1.154 177.800 176.600 0.076 0.000 1.052 27 K CA 1.916 58.295 56.287 0.154 0.000 0.956 27 K CB 0.390 32.965 32.500 0.124 0.000 0.735 27 K HN -0.024 8.481 8.250 0.426 0.000 0.451 28 G N -2.174 106.642 108.800 0.027 0.000 3.502 28 G HA2 0.147 3.981 3.960 -0.209 0.000 0.267 28 G HA3 0.147 3.881 3.960 -0.376 0.000 0.267 28 G C -1.113 173.437 174.900 -0.584 0.000 1.090 28 G CA -0.409 44.524 45.100 -0.279 0.000 0.795 28 G HN -0.365 8.026 8.290 0.168 0.000 0.535 29 W N -1.817 119.459 121.300 -0.040 0.000 2.883 29 W HA 0.294 4.807 4.660 -0.245 0.000 0.335 29 W C -2.758 173.808 176.519 0.079 0.000 1.083 29 W CA -3.199 54.084 57.345 -0.104 0.000 1.233 29 W CB 1.149 30.489 29.460 -0.199 0.000 1.412 29 W HN -0.906 7.320 8.180 0.199 0.074 0.490 30 P HA 0.093 4.632 4.420 0.198 0.000 0.269 30 P C -1.217 176.270 177.300 0.311 0.000 1.211 30 P CA -0.510 62.779 63.100 0.316 0.000 0.781 30 P CB 0.154 32.064 31.700 0.350 0.000 0.877 31 P HA -0.062 4.406 4.420 0.080 0.000 0.244 31 P C -0.678 176.641 177.300 0.032 0.000 1.211 31 P CA 1.286 64.434 63.100 0.079 0.000 0.760 31 P CB 0.227 31.943 31.700 0.028 0.000 0.961 32 K N -6.206 114.213 120.400 0.031 0.000 2.356 32 K HA -0.127 4.140 4.320 -0.088 0.000 0.195 32 K C 0.500 176.962 176.600 -0.230 0.000 1.037 32 K CA 1.134 57.350 56.287 -0.117 0.000 1.014 32 K CB -0.297 32.088 32.500 -0.191 0.000 0.815 32 K HN -0.320 7.910 8.250 0.103 0.081 0.507 33 Y N -0.917 119.394 120.300 0.018 0.000 2.457 33 Y HA -0.018 4.457 4.550 -0.126 0.000 0.263 33 Y C -0.818 175.100 175.900 0.030 0.000 1.164 33 Y CA 0.381 58.442 58.100 -0.065 0.000 1.274 33 Y CB 0.250 38.614 38.460 -0.159 0.000 1.097 33 Y HN -0.455 7.836 8.280 0.259 0.144 0.523 34 S N 0.301 116.105 115.700 0.173 0.000 2.515 34 S HA -0.045 4.727 4.470 0.259 -0.148 0.285 34 S C 0.387 174.945 174.600 -0.072 0.000 1.265 34 S CA 0.103 58.343 58.200 0.067 0.000 1.079 34 S CB -0.105 63.011 63.200 -0.141 0.000 0.877 34 S HN -0.658 7.553 8.310 0.115 0.168 0.493 35 T N 1.210 115.794 114.554 0.050 0.000 2.829 35 T HA 0.337 4.692 4.350 0.008 0.000 0.282 35 T C -0.169 174.486 174.700 -0.076 0.000 0.990 35 T CA -1.517 60.608 62.100 0.042 0.000 1.028 35 T CB 2.064 71.077 68.868 0.241 0.000 0.951 35 T HN -0.491 7.873 8.240 0.206 0.000 0.460 36 W N 5.382 126.711 121.300 0.048 0.000 1.828 36 W HA 0.032 4.862 4.660 0.008 -0.165 0.470 36 W C -0.205 176.330 176.519 0.026 0.000 0.786 36 W CA -0.608 56.748 57.345 0.018 0.000 1.816 36 W CB -1.083 28.376 29.460 -0.001 0.000 1.798 36 W HN 0.560 8.853 8.180 0.190 0.000 0.252 37 E N 2.036 122.352 120.200 0.193 0.000 2.130 37 E HA 0.328 4.803 4.350 0.208 0.000 0.284 37 E C -1.064 175.586 176.600 0.084 0.000 1.018 37 E CA -3.517 52.993 56.400 0.183 0.000 0.817 37 E CB 0.394 30.217 29.700 0.205 0.000 1.078 37 E HN -0.376 8.020 8.360 0.126 0.039 0.396 38 P HA 0.246 4.580 4.420 -0.494 -0.211 0.273 38 P C 1.482 178.682 177.300 -0.166 0.000 1.250 38 P CA -0.663 62.308 63.100 -0.214 0.000 0.793 38 P CB 1.163 32.786 31.700 -0.128 0.000 1.011 39 E N 0.349 120.397 120.200 -0.253 0.000 2.130 39 E HA -0.446 4.150 4.350 0.411 0.000 0.196 39 E C 1.774 178.399 176.600 0.042 0.000 0.998 39 E CA 3.528 59.973 56.400 0.076 0.000 0.806 39 E CB -0.961 28.797 29.700 0.097 0.000 0.738 39 E HN -0.051 8.062 8.360 -0.412 0.000 0.459 40 E N -2.653 117.483 120.200 -0.107 0.000 2.502 40 E HA -0.043 4.275 4.350 -0.054 0.000 0.194 40 E C 0.206 176.708 176.600 -0.164 0.000 1.062 40 E CA 1.093 57.397 56.400 -0.160 0.000 0.867 40 E CB -0.821 28.723 29.700 -0.260 0.000 0.888 40 E HN 0.100 8.327 8.360 -0.179 0.025 0.510 41 H N -3.702 115.406 119.070 0.063 0.000 2.674 41 H HA 0.145 4.745 4.556 0.072 0.000 0.274 41 H C -0.958 174.439 175.328 0.114 0.000 1.121 41 H CA -0.794 55.301 56.048 0.079 0.000 1.132 41 H CB 0.916 30.721 29.762 0.071 0.000 1.606 41 H HN -0.228 7.866 8.280 -0.005 0.184 0.558 42 I N -0.168 120.524 120.570 0.203 0.000 2.577 42 I HA 0.047 4.332 4.170 0.191 0.000 0.305 42 I C 0.251 176.451 176.117 0.138 0.000 0.986 42 I CA -0.708 60.697 61.300 0.176 0.000 1.189 42 I CB 1.024 39.131 38.000 0.179 0.000 1.355 42 I HN -0.693 7.540 8.210 0.159 0.073 0.476 43 L N 3.419 124.718 121.223 0.128 0.000 2.121 43 L HA 0.025 4.423 4.340 0.096 0.000 0.200 43 L C -0.128 176.785 176.870 0.072 0.000 1.132 43 L CA 0.527 55.428 54.840 0.102 0.000 0.782 43 L CB 0.479 42.608 42.059 0.117 0.000 0.940 43 L HN -0.016 8.297 8.230 0.137 0.000 0.458 44 D N -1.726 118.710 120.400 0.060 0.000 2.312 44 D HA 0.142 4.803 4.640 0.036 0.000 0.252 44 D C -0.704 175.607 176.300 0.019 0.000 1.150 44 D CA -1.407 52.614 54.000 0.036 0.000 0.870 44 D CB 1.121 41.939 40.800 0.030 0.000 1.153 44 D HN -0.228 8.185 8.370 0.071 0.000 0.457 45 P HA 0.155 4.580 4.420 0.008 0.000 0.240 45 P C 0.753 178.036 177.300 -0.027 0.000 1.190 45 P CA 0.711 63.813 63.100 0.003 0.000 0.781 45 P CB 0.675 32.386 31.700 0.018 0.000 0.931 46 R N -0.999 119.488 120.500 -0.020 0.000 2.235 46 R HA -0.103 4.222 4.340 -0.025 0.000 0.213 46 R C 1.984 178.258 176.300 -0.044 0.000 1.059 46 R CA 1.551 57.635 56.100 -0.025 0.000 0.997 46 R CB -1.057 29.236 30.300 -0.012 0.000 0.884 46 R HN -0.353 8.101 8.270 -0.008 -0.189 0.462 47 L N -1.089 120.094 121.223 -0.067 0.000 1.989 47 L HA -0.243 4.055 4.340 -0.071 0.000 0.211 47 L C 1.633 178.431 176.870 -0.120 0.000 1.071 47 L CA 3.068 57.848 54.840 -0.099 0.000 0.749 47 L CB -1.245 40.729 42.059 -0.142 0.000 0.890 47 L HN -0.613 7.534 8.230 -0.059 0.048 0.431 48 V N -1.076 118.713 119.914 -0.209 0.000 2.548 48 V HA -0.369 3.613 4.120 -0.229 0.000 0.249 48 V C 1.626 177.676 176.094 -0.073 0.000 1.055 48 V CA 2.991 65.129 62.300 -0.270 0.000 1.065 48 V CB 0.178 31.569 31.823 -0.719 0.000 0.681 48 V HN -0.667 7.394 8.190 -0.215 0.000 0.462 49 M N -0.406 119.153 119.600 -0.068 0.000 2.067 49 M HA -0.392 4.069 4.480 -0.031 0.000 0.260 49 M C 2.071 178.359 176.300 -0.019 0.000 1.069 49 M CA 2.044 57.324 55.300 -0.033 0.000 1.117 49 M CB -1.636 30.947 32.600 -0.028 0.000 1.334 49 M HN -0.809 7.428 8.290 -0.088 0.000 0.407 50 A N -1.730 121.084 122.820 -0.010 0.000 1.940 50 A HA -0.289 4.024 4.320 -0.012 0.000 0.219 50 A C 2.218 179.814 177.584 0.021 0.000 1.176 50 A CA 2.918 54.955 52.037 -0.000 0.000 0.631 50 A CB -0.966 18.035 19.000 0.000 0.000 0.814 50 A HN -0.103 8.035 8.150 -0.020 0.000 0.446 51 Y N -0.678 119.569 120.300 -0.088 0.000 2.145 51 Y HA -0.408 4.102 4.550 -0.067 0.000 0.286 51 Y C 1.945 177.810 175.900 -0.059 0.000 1.145 51 Y CA 3.239 61.291 58.100 -0.081 0.000 1.148 51 Y CB 0.027 38.416 38.460 -0.117 0.000 0.981 51 Y HN -0.498 7.839 8.280 0.115 0.013 0.507 52 E N -3.514 116.567 120.200 -0.197 0.000 2.481 52 E HA -0.224 3.844 4.350 -0.471 0.000 0.195 52 E C 0.993 177.493 176.600 -0.166 0.000 1.047 52 E CA 1.308 57.553 56.400 -0.257 0.000 0.867 52 E CB -0.331 29.307 29.700 -0.104 0.000 0.858 52 E HN -0.542 7.714 8.360 -0.023 0.090 0.513 53 E N -2.615 117.516 120.200 -0.115 0.000 2.153 53 E HA -0.190 4.119 4.350 -0.067 0.000 0.194 53 E C 1.360 177.903 176.600 -0.095 0.000 0.988 53 E CA 1.586 57.938 56.400 -0.081 0.000 0.811 53 E CB -0.198 29.471 29.700 -0.051 0.000 0.746 53 E HN -0.348 7.920 8.360 -0.094 0.036 0.466 54 K N -3.468 116.851 120.400 -0.136 0.000 2.334 54 K HA 0.100 4.367 4.320 -0.087 0.000 0.195 54 K C 0.397 176.896 176.600 -0.169 0.000 1.045 54 K CA -0.355 55.856 56.287 -0.128 0.000 1.004 54 K CB 0.584 33.019 32.500 -0.108 0.000 0.837 54 K HN -0.748 7.374 8.250 -0.169 0.027 0.510 55 E N 0.967 121.007 120.200 -0.268 0.000 2.392 55 E HA -0.167 4.026 4.350 -0.260 0.000 0.264 55 E C -0.974 175.542 176.600 -0.141 0.000 1.024 55 E CA 0.195 56.433 56.400 -0.270 0.000 0.903 55 E CB 0.868 30.328 29.700 -0.398 0.000 0.963 55 E HN -0.585 7.472 8.360 -0.315 0.114 0.432 56 E N 0.000 120.142 120.200 -0.097 0.000 0.000 56 E HA 0.000 4.317 4.350 -0.055 0.000 0.000 56 E CA 0.000 56.366 56.400 -0.057 0.000 0.000 56 E CB 0.000 29.677 29.700 -0.039 0.000 0.000 56 E HN 0.000 8.300 8.360 -0.100 0.000 0.000