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 1omu_1_A DATA FIRST_RESID 1 DATA SEQUENCE LAAVSVDcSE YPKPAcTLEY RPLcGSDNKT YGNKcNFcNA VVESNGTLTL DATA SEQUENCE SHFGKc 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 L HA 0.000 4.357 4.340 0.028 0.000 0.249 1 L C 0.000 176.891 176.870 0.035 0.000 1.165 1 L CA 0.000 54.857 54.840 0.028 0.000 0.813 1 L CB 0.000 42.068 42.059 0.014 0.000 0.961 2 A N 3.215 126.064 122.820 0.047 0.000 2.799 2 A HA 0.223 4.564 4.320 0.034 0.000 0.308 2 A C -1.651 175.968 177.584 0.057 0.000 1.108 2 A CA 0.207 52.272 52.037 0.046 0.000 0.600 2 A CB 0.810 19.838 19.000 0.047 0.000 1.452 2 A HN 0.131 8.313 8.150 0.055 0.000 0.617 3 A N 0.860 123.715 122.820 0.058 0.000 2.911 3 A HA 0.336 4.695 4.320 0.065 0.000 0.304 3 A C -0.311 177.329 177.584 0.093 0.000 1.144 3 A CA -0.336 51.740 52.037 0.065 0.000 0.988 3 A CB 0.183 19.211 19.000 0.047 0.000 1.141 3 A HN -0.012 8.167 8.150 0.049 0.000 0.552 4 V N 0.326 120.322 119.914 0.137 0.000 2.370 4 V HA 0.053 4.260 4.120 0.145 0.000 0.257 4 V C -0.648 175.658 176.094 0.355 0.000 1.064 4 V CA -0.670 61.763 62.300 0.223 0.000 0.975 4 V CB -1.635 30.330 31.823 0.237 0.000 1.067 4 V HN -0.439 7.763 8.190 0.132 0.067 0.485 5 S N 5.907 121.763 115.700 0.259 0.000 2.568 5 S HA 0.167 4.683 4.470 0.075 0.000 0.293 5 S C -1.102 173.640 174.600 0.237 0.000 1.089 5 S CA -1.043 57.268 58.200 0.184 0.000 0.945 5 S CB 1.865 65.127 63.200 0.102 0.000 1.077 5 S HN -0.248 8.177 8.310 0.192 0.000 0.485 6 V N 3.966 123.982 119.914 0.170 0.000 3.170 6 V HA 0.118 4.374 4.120 0.227 0.000 0.309 6 V C -0.841 175.328 176.094 0.126 0.000 1.071 6 V CA -0.385 62.023 62.300 0.181 0.000 1.063 6 V CB 0.944 32.849 31.823 0.136 0.000 1.123 6 V HN -0.051 8.163 8.190 0.040 0.000 0.464 7 D N 0.840 121.313 120.400 0.120 0.000 2.256 7 D HA 0.133 4.822 4.640 0.082 0.000 0.246 7 D C -0.965 175.417 176.300 0.136 0.000 1.042 7 D CA -0.578 53.484 54.000 0.104 0.000 0.841 7 D CB 1.670 42.527 40.800 0.096 0.000 1.223 7 D HN 0.073 8.523 8.370 0.133 0.000 0.470 8 c N 3.293 121.966 118.600 0.122 0.000 3.074 8 c HA 0.284 5.178 4.570 0.540 0.000 0.224 8 c C -0.116 174.136 174.090 0.269 0.000 1.988 8 c CA -1.923 54.567 56.329 0.267 0.000 1.470 8 c CB -1.636 40.821 42.510 -0.088 0.000 2.762 8 c HN 0.542 8.820 8.230 0.079 0.000 0.502 9 S N 1.415 117.218 115.700 0.172 0.000 2.650 9 S HA -0.067 4.454 4.470 0.084 0.000 0.219 9 S C -0.038 174.605 174.600 0.071 0.000 0.960 9 S CA 1.436 59.695 58.200 0.097 0.000 0.925 9 S CB -0.138 63.097 63.200 0.059 0.000 0.775 9 S HN 0.052 8.622 8.310 0.157 -0.166 0.525 10 E N -1.897 118.349 120.200 0.077 0.000 2.812 10 E HA 0.157 4.475 4.350 -0.054 0.000 0.211 10 E C -1.585 174.870 176.600 -0.241 0.000 0.986 10 E CA -0.757 55.590 56.400 -0.088 0.000 1.119 10 E CB 0.224 29.831 29.700 -0.155 0.000 1.046 10 E HN -0.129 8.251 8.360 0.212 0.107 0.474 11 Y N -0.204 120.089 120.300 -0.013 0.000 2.568 11 Y HA 0.065 4.608 4.550 -0.012 0.000 0.327 11 Y C -1.599 174.288 175.900 -0.023 0.000 1.163 11 Y CA -1.706 56.382 58.100 -0.019 0.000 1.219 11 Y CB 0.765 39.205 38.460 -0.035 0.000 1.308 11 Y HN -0.896 7.456 8.280 0.230 0.065 0.503 12 P HA 0.238 5.053 4.420 0.548 -0.066 0.281 12 P C -1.968 175.373 177.300 0.069 0.000 1.264 12 P CA -1.085 62.154 63.100 0.232 0.000 0.824 12 P CB 1.622 33.407 31.700 0.143 0.000 1.092 13 K N 0.695 121.145 120.400 0.084 0.000 2.259 13 K HA 0.387 4.676 4.320 -0.052 0.000 0.249 13 K C -0.616 176.008 176.600 0.040 0.000 0.942 13 K CA -2.995 53.279 56.287 -0.022 0.000 0.816 13 K CB 0.032 32.454 32.500 -0.130 0.000 1.155 13 K HN -0.331 8.235 8.250 0.281 -0.148 0.428 14 P HA 0.048 4.491 4.420 0.037 0.000 0.253 14 P C -1.549 175.770 177.300 0.032 0.000 1.281 14 P CA 0.210 63.327 63.100 0.027 0.000 0.792 14 P CB 0.262 31.970 31.700 0.013 0.000 1.193 15 A N -1.179 121.664 122.820 0.039 0.000 2.437 15 A HA 0.163 4.510 4.320 0.046 0.000 0.293 15 A C -0.909 176.718 177.584 0.073 0.000 1.038 15 A CA -0.554 51.509 52.037 0.045 0.000 0.708 15 A CB 1.208 20.223 19.000 0.025 0.000 1.251 15 A HN -0.555 7.496 8.150 0.037 0.122 0.409 16 c N 1.870 120.522 118.600 0.086 0.000 2.780 16 c HA 0.313 4.975 4.570 0.152 0.000 0.267 16 c C 1.245 175.395 174.090 0.101 0.000 1.266 16 c CA -0.079 56.321 56.329 0.118 0.000 1.709 16 c CB -1.142 41.442 42.510 0.123 0.000 1.975 16 c HN 0.739 9.014 8.230 0.074 0.000 0.582 17 T N -0.457 114.141 114.554 0.074 0.000 12.408 17 T HA -0.292 4.087 4.350 0.049 0.000 0.400 17 T C -0.410 174.328 174.700 0.063 0.000 1.578 17 T CA 2.735 64.873 62.100 0.063 0.000 2.574 17 T CB -0.464 68.445 68.868 0.069 0.000 2.652 17 T HN 0.068 8.304 8.240 0.064 0.042 0.671 18 L N -4.449 116.822 121.223 0.080 0.000 2.524 18 L HA -0.316 4.075 4.340 0.085 0.000 0.469 18 L C -0.293 176.637 176.870 0.099 0.000 0.756 18 L CA 1.175 56.062 54.840 0.078 0.000 2.444 18 L CB -1.249 40.840 42.059 0.050 0.000 1.151 18 L HN -0.307 7.868 8.230 0.095 0.113 0.566 19 E N 0.417 120.684 120.200 0.112 0.000 3.787 19 E HA -0.128 4.291 4.350 0.116 0.000 0.418 19 E C -0.924 175.817 176.600 0.236 0.000 1.529 19 E CA 0.399 56.880 56.400 0.135 0.000 2.366 19 E CB 0.629 30.395 29.700 0.111 0.000 1.118 19 E HN -0.215 8.207 8.360 0.103 0.000 0.671 20 Y N -0.162 120.160 120.300 0.036 0.000 2.517 20 Y HA 0.027 4.680 4.550 0.037 -0.080 0.346 20 Y C -1.657 174.260 175.900 0.030 0.000 1.113 20 Y CA -0.830 57.290 58.100 0.032 0.000 1.295 20 Y CB 1.108 39.582 38.460 0.023 0.000 1.094 20 Y HN -0.104 8.296 8.280 0.199 0.000 0.608 21 R N 5.289 125.697 120.500 -0.153 0.000 2.396 21 R HA 0.407 4.601 4.340 -0.244 0.000 0.292 21 R C -2.221 173.908 176.300 -0.285 0.000 1.240 21 R CA -3.039 52.939 56.100 -0.204 0.000 1.270 21 R CB 0.138 30.409 30.300 -0.048 0.000 1.108 21 R HN -0.540 7.656 8.270 -0.018 0.064 0.573 22 P HA 0.225 4.853 4.420 -0.264 -0.366 0.267 22 P C -1.664 175.428 177.300 -0.346 0.000 1.328 22 P CA -0.352 62.519 63.100 -0.383 0.000 0.990 22 P CB -0.557 30.863 31.700 -0.468 0.000 1.168 23 L N 3.741 124.737 121.223 -0.379 0.000 2.264 23 L HA 0.207 4.084 4.340 -0.771 0.000 0.289 23 L C -0.415 176.065 176.870 -0.650 0.000 1.044 23 L CA -1.055 53.318 54.840 -0.778 0.000 0.807 23 L CB 0.774 42.042 42.059 -1.319 0.000 1.192 23 L HN -0.265 7.830 8.230 -0.225 0.000 0.425 24 c N 4.842 123.050 118.600 -0.653 0.000 2.373 24 c HA 0.338 5.104 4.570 -0.016 -0.206 0.354 24 c C 1.501 175.560 174.090 -0.051 0.000 1.249 24 c CA -0.077 56.100 56.329 -0.254 0.000 1.784 24 c CB -1.543 40.785 42.510 -0.303 0.000 2.408 24 c HN 0.084 7.791 8.230 -0.871 0.000 0.542 25 G N 3.270 112.300 108.800 0.382 0.000 2.846 25 G HA2 -0.093 4.431 3.960 0.788 0.000 0.257 25 G HA3 -0.093 4.068 3.960 0.432 0.058 0.257 25 G C 0.484 175.514 174.900 0.217 0.000 1.253 25 G CA 0.400 45.788 45.100 0.480 0.000 0.918 25 G HN 0.248 8.845 8.290 0.512 0.000 0.597 26 S N -1.531 114.268 115.700 0.164 0.000 2.603 26 S HA -0.079 4.513 4.470 0.113 -0.054 0.220 26 S C -0.051 174.603 174.600 0.089 0.000 0.967 26 S CA 1.664 59.928 58.200 0.107 0.000 0.920 26 S CB 0.176 63.420 63.200 0.074 0.000 0.773 26 S HN 0.135 8.478 8.310 0.164 0.065 0.529 27 D N -1.717 118.744 120.400 0.102 0.000 2.398 27 D HA 0.045 4.718 4.640 0.055 0.000 0.210 27 D C -0.483 175.867 176.300 0.084 0.000 1.094 27 D CA -1.583 52.462 54.000 0.075 0.000 0.839 27 D CB -0.194 40.644 40.800 0.064 0.000 0.963 27 D HN -0.117 8.246 8.370 0.133 0.087 0.506 28 N N -2.479 116.293 118.700 0.121 0.000 3.006 28 N HA -0.404 4.441 4.740 0.174 0.000 0.246 28 N C -1.933 173.643 175.510 0.109 0.000 1.128 28 N CA 1.057 54.180 53.050 0.122 0.000 0.697 28 N CB -0.704 37.826 38.487 0.072 0.000 1.057 28 N HN -0.462 7.840 8.380 0.148 0.166 0.557 29 K N -0.603 119.887 120.400 0.151 0.000 2.367 29 K HA 0.257 4.592 4.320 0.025 0.000 0.263 29 K C -0.997 175.674 176.600 0.119 0.000 1.000 29 K CA -1.576 54.774 56.287 0.105 0.000 0.891 29 K CB 1.979 34.582 32.500 0.172 0.000 1.117 29 K HN -0.559 7.882 8.250 0.204 -0.068 0.443 30 T N 8.800 123.344 114.554 -0.017 0.000 2.814 30 T HA 0.027 4.392 4.350 0.026 0.000 0.297 30 T C -0.835 173.788 174.700 -0.127 0.000 0.956 30 T CA 1.123 63.210 62.100 -0.021 0.000 1.123 30 T CB 0.133 68.982 68.868 -0.031 0.000 0.902 30 T HN 0.433 8.647 8.240 -0.042 0.000 0.528 31 Y N 6.587 126.925 120.300 0.063 0.000 2.328 31 Y HA 0.040 4.647 4.550 0.094 0.000 0.337 31 Y C 0.801 176.728 175.900 0.044 0.000 0.966 31 Y CA -0.389 57.774 58.100 0.105 0.000 1.136 31 Y CB 2.369 40.984 38.460 0.258 0.000 1.170 31 Y HN -0.243 8.172 8.280 0.226 0.000 0.470 32 G N 4.834 113.749 108.800 0.192 0.000 2.649 32 G HA2 -0.538 3.608 3.960 0.311 0.000 0.220 32 G HA3 -0.538 3.601 3.960 0.299 0.000 0.220 32 G C -1.640 173.329 174.900 0.115 0.000 1.189 32 G CA 2.201 47.444 45.100 0.239 0.000 0.777 32 G HN 0.728 9.109 8.290 0.152 0.000 0.602 33 N N -5.085 113.706 118.700 0.152 0.000 3.387 33 N HA 0.240 5.186 4.740 0.001 -0.205 0.322 33 N C 0.435 176.005 175.510 0.100 0.000 1.588 33 N CA -1.869 51.233 53.050 0.087 0.000 0.778 33 N CB 1.683 40.242 38.487 0.121 0.000 1.883 33 N HN -0.844 7.661 8.380 0.208 0.000 0.628 34 K N -1.613 118.836 120.400 0.080 0.000 2.063 34 K HA -0.312 4.035 4.320 0.044 0.000 0.208 34 K C 1.372 177.987 176.600 0.026 0.000 1.048 34 K CA 3.776 60.107 56.287 0.074 0.000 0.928 34 K CB -0.503 32.067 32.500 0.117 0.000 0.713 34 K HN 0.503 8.800 8.250 0.079 0.000 0.442 35 c N -3.855 114.821 118.600 0.126 0.000 2.453 35 c HA -0.152 4.405 4.570 -0.021 0.000 0.277 35 c C 1.979 176.070 174.090 0.001 0.000 1.262 35 c CA 1.265 57.690 56.329 0.159 0.000 1.718 35 c CB -2.026 40.707 42.510 0.371 0.000 2.031 35 c HN -0.025 8.309 8.230 0.172 0.000 0.480 36 N N 1.184 119.954 118.700 0.116 0.000 2.149 36 N HA -0.327 4.516 4.740 0.172 0.000 0.188 36 N C 1.980 177.505 175.510 0.025 0.000 1.019 36 N CA 4.001 57.171 53.050 0.199 0.000 0.857 36 N CB -0.132 38.559 38.487 0.339 0.000 0.997 36 N HN -0.460 8.301 8.380 0.156 -0.287 0.426 37 F N 0.932 120.718 119.950 -0.273 0.000 2.367 37 F HA -0.147 3.353 4.527 -1.712 0.000 0.298 37 F C 1.247 176.612 175.800 -0.725 0.000 1.094 37 F CA 3.046 60.593 58.000 -0.756 0.000 1.409 37 F CB 0.255 39.020 39.000 -0.393 0.000 1.064 37 F HN -0.167 8.204 8.300 0.138 0.012 0.528 38 c N -0.775 117.457 118.600 -0.614 0.000 2.495 38 c HA -0.114 4.023 4.570 -0.723 0.000 0.275 38 c C 1.562 175.211 174.090 -0.735 0.000 1.392 38 c CA 1.608 57.385 56.329 -0.920 0.000 1.766 38 c CB -2.013 39.286 42.510 -2.017 0.000 1.933 38 c HN 0.168 7.912 8.230 -0.414 0.238 0.519 39 N N 0.330 118.729 118.700 -0.502 0.000 2.396 39 N HA -0.184 4.493 4.740 -0.105 0.000 0.180 39 N C 1.539 176.881 175.510 -0.280 0.000 1.028 39 N CA 2.840 55.760 53.050 -0.218 0.000 0.893 39 N CB -0.733 37.724 38.487 -0.050 0.000 0.967 39 N HN 0.284 8.245 8.380 -0.470 0.137 0.440 40 A N -0.488 122.014 122.820 -0.530 0.000 1.930 40 A HA -0.122 4.041 4.320 -0.261 0.000 0.215 40 A C 1.153 178.455 177.584 -0.470 0.000 1.176 40 A CA 2.523 54.255 52.037 -0.509 0.000 0.632 40 A CB -0.405 18.044 19.000 -0.918 0.000 0.819 40 A HN -0.840 6.720 8.150 -0.759 0.135 0.445 41 V N -1.508 118.043 119.914 -0.605 0.000 2.407 41 V HA -0.339 3.550 4.120 -0.386 0.000 0.248 41 V C 1.981 177.934 176.094 -0.234 0.000 1.055 41 V CA 2.725 64.774 62.300 -0.418 0.000 1.049 41 V CB -0.516 31.051 31.823 -0.426 0.000 0.662 41 V HN -0.553 7.079 8.190 -0.801 0.077 0.455 42 V N -4.563 115.230 119.914 -0.202 0.000 2.488 42 V HA -0.229 3.855 4.120 -0.061 0.000 0.246 42 V C 2.008 178.058 176.094 -0.074 0.000 1.046 42 V CA 2.960 65.208 62.300 -0.086 0.000 1.053 42 V CB -0.996 30.819 31.823 -0.014 0.000 0.679 42 V HN -0.427 7.587 8.190 -0.273 0.013 0.458 43 E N 0.113 120.256 120.200 -0.095 0.000 2.437 43 E HA 0.069 4.394 4.350 -0.041 0.000 0.189 43 E C 0.168 176.725 176.600 -0.072 0.000 1.054 43 E CA 0.506 56.869 56.400 -0.063 0.000 0.874 43 E CB -0.540 29.131 29.700 -0.047 0.000 1.011 43 E HN -0.366 7.913 8.360 -0.135 0.000 0.474 44 S N -1.950 113.690 115.700 -0.099 0.000 2.733 44 S HA 0.149 4.580 4.470 -0.065 0.000 0.247 44 S C -0.436 174.119 174.600 -0.074 0.000 1.043 44 S CA -0.920 57.226 58.200 -0.090 0.000 1.066 44 S CB 0.371 63.492 63.200 -0.133 0.000 1.045 44 S HN -0.745 7.291 8.310 -0.119 0.203 0.586 45 N N -0.122 118.538 118.700 -0.067 0.000 2.828 45 N HA -0.283 4.433 4.740 -0.040 0.000 0.248 45 N C -0.055 175.421 175.510 -0.056 0.000 1.044 45 N CA 1.594 54.615 53.050 -0.048 0.000 0.851 45 N CB -0.619 37.847 38.487 -0.034 0.000 1.136 45 N HN -0.330 8.008 8.380 -0.070 0.000 0.572 46 G N -3.760 104.989 108.800 -0.086 0.000 2.143 46 G HA2 -0.351 3.534 3.960 -0.126 0.000 0.249 46 G HA3 -0.351 3.573 3.960 -0.060 0.000 0.249 46 G C 0.600 175.457 174.900 -0.072 0.000 0.981 46 G CA 0.529 45.577 45.100 -0.087 0.000 0.665 46 G HN -0.057 8.101 8.290 -0.110 0.065 0.528 47 T N -1.491 113.021 114.554 -0.071 0.000 3.113 47 T HA -0.123 4.207 4.350 -0.033 0.000 0.256 47 T C 0.837 175.503 174.700 -0.056 0.000 1.131 47 T CA 1.237 63.308 62.100 -0.048 0.000 1.074 47 T CB 0.318 69.163 68.868 -0.038 0.000 0.944 47 T HN -0.226 7.794 8.240 -0.079 0.172 0.516 48 L N -0.231 120.929 121.223 -0.105 0.000 2.046 48 L HA -0.067 4.235 4.340 -0.064 0.000 0.203 48 L C -1.248 175.592 176.870 -0.049 0.000 1.111 48 L CA 1.853 56.621 54.840 -0.119 0.000 0.769 48 L CB 0.252 42.127 42.059 -0.307 0.000 0.914 48 L HN -0.425 7.654 8.230 -0.139 0.068 0.448 49 T N -8.927 105.585 114.554 -0.070 0.000 0.541 49 T HA -0.426 3.988 4.350 0.106 0.000 0.774 49 T C -1.719 173.154 174.700 0.288 0.000 0.992 49 T CA 1.036 63.189 62.100 0.089 0.000 4.077 49 T CB 0.085 68.983 68.868 0.050 0.000 2.303 49 T HN -0.401 7.712 8.240 -0.212 0.000 0.398 50 L N -3.952 117.390 121.223 0.198 0.000 2.303 50 L HA 0.406 4.972 4.340 0.174 -0.122 0.256 50 L C -2.046 174.826 176.870 0.003 0.000 1.034 50 L CA -1.039 53.831 54.840 0.051 0.000 0.832 50 L CB 3.295 45.080 42.059 -0.457 0.000 1.403 50 L HN -0.135 8.161 8.230 0.111 0.000 0.419 51 S N -1.650 114.076 115.700 0.043 0.000 2.554 51 S HA 0.289 4.808 4.470 0.082 0.000 0.227 51 S C -0.845 173.876 174.600 0.202 0.000 1.050 51 S CA 0.544 58.817 58.200 0.121 0.000 0.927 51 S CB 2.198 65.482 63.200 0.139 0.000 0.859 51 S HN 0.083 8.420 8.310 0.045 0.000 0.494 52 H N -3.898 115.110 119.070 -0.105 0.000 3.123 52 H HA 0.241 4.860 4.556 0.105 0.000 0.346 52 H C -2.323 172.929 175.328 -0.126 0.000 1.138 52 H CA -1.305 54.731 56.048 -0.020 0.000 1.273 52 H CB 1.320 31.085 29.762 0.005 0.000 1.926 52 H HN -0.859 7.428 8.280 0.012 0.000 0.524 53 F N 2.261 122.072 119.950 -0.231 0.000 2.466 53 F HA -0.206 4.065 4.527 -0.427 0.000 0.363 53 F C 0.383 175.991 175.800 -0.320 0.000 1.109 53 F CA 1.499 59.307 58.000 -0.320 0.000 1.161 53 F CB -0.245 38.635 39.000 -0.200 0.000 1.117 53 F HN 0.384 9.008 8.300 0.540 0.000 0.539 54 G N 2.903 111.505 108.800 -0.329 0.000 2.369 54 G HA2 -0.148 3.670 3.960 -0.185 0.000 0.295 54 G HA3 -0.148 3.742 3.960 -0.117 0.000 0.295 54 G C -3.144 171.576 174.900 -0.300 0.000 1.298 54 G CA -0.598 44.363 45.100 -0.231 0.000 0.940 54 G HN -0.064 7.933 8.290 -0.489 0.000 0.536 55 K N -0.800 119.521 120.400 -0.131 0.000 2.154 55 K HA 0.076 4.335 4.320 -0.102 0.000 0.264 55 K C -0.739 175.922 176.600 0.102 0.000 1.008 55 K CA -0.391 55.865 56.287 -0.051 0.000 0.937 55 K CB 0.952 33.455 32.500 0.005 0.000 1.002 55 K HN 0.047 8.249 8.250 -0.081 0.000 0.469 56 c N 0.000 118.676 118.600 0.127 0.000 0.000 56 c HA 0.000 4.865 4.570 0.491 0.000 0.000 56 c CA 0.000 56.474 56.329 0.242 0.000 0.000 56 c CB 0.000 42.624 42.510 0.191 0.000 0.000 56 c HN 0.000 8.264 8.230 0.057 0.000 0.000