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 1ccv_1_A DATA FIRST_RESID 1 DATA SEQUENCE EEcGPNEVFN TcGSAcAPTc AQPKTRIcTM QcRIGcQcQE GFLRNGEGAc DATA SEQUENCE VLPENc 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 E HA 0.000 4.374 4.350 0.040 0.000 0.291 1 E C 0.000 176.638 176.600 0.063 0.000 1.382 1 E CA 0.000 56.380 56.400 -0.033 0.000 0.976 1 E CB 0.000 29.682 29.700 -0.029 0.000 0.812 2 E N 1.655 121.920 120.200 0.107 0.000 2.723 2 E HA 0.120 4.495 4.350 0.042 0.000 0.219 2 E C -0.500 176.143 176.600 0.073 0.000 1.060 2 E CA -0.586 55.854 56.400 0.067 0.000 1.291 2 E CB -0.475 29.251 29.700 0.044 0.000 1.265 2 E HN 0.294 8.751 8.360 0.162 0.000 0.438 3 c N -0.540 118.118 118.600 0.097 0.000 2.946 3 c HA -0.088 4.505 4.570 0.038 0.000 0.257 3 c C 0.830 174.920 174.090 0.001 0.000 1.644 3 c CA 0.114 56.471 56.329 0.047 0.000 1.918 3 c CB -0.105 42.431 42.510 0.042 0.000 2.002 3 c HN -0.089 8.157 8.230 0.139 0.067 0.635 4 G N -1.134 107.645 108.800 -0.035 0.000 2.795 4 G HA2 0.313 4.249 3.960 -0.039 0.000 0.267 4 G HA3 0.313 4.477 3.960 -0.064 -0.242 0.267 4 G C -3.083 171.761 174.900 -0.093 0.000 1.362 4 G CA -1.145 43.922 45.100 -0.057 0.000 1.048 4 G HN 0.356 8.936 8.290 -0.048 -0.318 0.547 5 P HA 0.077 4.416 4.420 -0.134 0.000 0.276 5 P C -1.096 176.011 177.300 -0.321 0.000 1.243 5 P CA 0.555 63.560 63.100 -0.158 0.000 0.768 5 P CB 0.497 32.130 31.700 -0.111 0.000 0.856 6 N N -3.484 114.974 118.700 -0.403 0.000 2.984 6 N HA -0.375 4.036 4.740 -0.678 -0.077 0.227 6 N C -1.352 173.801 175.510 -0.595 0.000 0.903 6 N CA 1.539 54.069 53.050 -0.867 0.000 0.995 6 N CB -1.345 36.017 38.487 -1.874 0.000 1.065 6 N HN 0.402 8.628 8.380 -0.257 0.000 0.585 7 E N -1.432 118.592 120.200 -0.294 0.000 2.227 7 E HA 0.582 4.958 4.350 -0.151 -0.117 0.268 7 E C -0.819 175.743 176.600 -0.064 0.000 0.990 7 E CA -0.694 55.615 56.400 -0.153 0.000 0.856 7 E CB 2.524 32.154 29.700 -0.116 0.000 1.159 7 E HN -0.776 7.371 8.360 -0.240 0.069 0.401 8 V N -4.340 115.562 119.914 -0.020 0.000 3.049 8 V HA 0.410 4.566 4.120 0.060 0.000 0.309 8 V C -2.271 173.862 176.094 0.066 0.000 1.148 8 V CA -2.181 60.143 62.300 0.041 0.000 0.990 8 V CB 3.161 35.012 31.823 0.047 0.000 1.039 8 V HN 0.527 8.696 8.190 -0.034 0.000 0.430 9 F N 4.110 124.054 119.950 -0.010 0.000 2.415 9 F HA 0.403 5.072 4.527 -0.007 -0.146 0.348 9 F C -1.116 174.683 175.800 -0.001 0.000 1.119 9 F CA -1.298 56.698 58.000 -0.007 0.000 1.069 9 F CB 1.760 40.755 39.000 -0.009 0.000 1.124 9 F HN 0.426 8.878 8.300 0.253 0.000 0.472 10 N N 7.210 126.069 118.700 0.265 0.000 2.296 10 N HA 0.380 5.257 4.740 0.229 0.000 0.294 10 N C -0.117 175.532 175.510 0.233 0.000 1.033 10 N CA -0.290 52.887 53.050 0.211 0.000 0.839 10 N CB 4.034 42.567 38.487 0.077 0.000 1.395 10 N HN 0.382 8.737 8.380 -0.041 0.000 0.479 11 T N -1.452 113.230 114.554 0.213 0.000 3.148 11 T HA -0.046 4.451 4.350 0.244 0.000 0.253 11 T C -0.627 174.129 174.700 0.093 0.000 1.134 11 T CA 1.511 63.716 62.100 0.174 0.000 1.051 11 T CB -0.137 68.804 68.868 0.122 0.000 0.959 11 T HN 0.370 8.712 8.240 0.170 0.000 0.525 12 c N 1.158 119.800 118.600 0.070 0.000 3.096 12 c HA 0.356 4.946 4.570 0.034 0.000 0.329 12 c C -1.662 172.445 174.090 0.029 0.000 0.912 12 c CA -1.202 55.151 56.329 0.040 0.000 1.168 12 c CB -0.401 42.130 42.510 0.035 0.000 1.627 12 c HN -0.513 7.683 8.230 0.079 0.081 0.622 13 G N 3.783 112.592 108.800 0.015 0.000 2.537 13 G HA2 0.392 4.359 3.960 0.012 0.000 0.308 13 G HA3 0.392 4.500 3.960 -0.002 -0.150 0.308 13 G C -1.657 173.241 174.900 -0.003 0.000 1.237 13 G CA -1.921 43.182 45.100 0.005 0.000 0.968 13 G HN 0.106 8.341 8.290 0.008 0.059 0.481 14 S N 0.200 115.899 115.700 -0.002 0.000 2.887 14 S HA -0.296 4.174 4.470 -0.001 0.000 0.337 14 S C 1.453 176.046 174.600 -0.011 0.000 1.209 14 S CA 0.738 58.935 58.200 -0.003 0.000 1.186 14 S CB -1.008 62.192 63.200 -0.001 0.000 0.925 14 S HN 0.308 8.620 8.310 0.002 0.000 0.522 15 A N 5.448 128.262 122.820 -0.010 0.000 1.978 15 A HA -0.240 4.067 4.320 -0.021 0.000 0.220 15 A C -0.064 177.512 177.584 -0.014 0.000 1.170 15 A CA 2.662 54.691 52.037 -0.014 0.000 0.636 15 A CB -0.392 18.602 19.000 -0.009 0.000 0.810 15 A HN 0.621 8.768 8.150 -0.005 0.000 0.448 16 c N -1.781 116.813 118.600 -0.009 0.000 2.470 16 c HA 0.089 4.653 4.570 -0.010 0.000 0.311 16 c C -0.049 174.037 174.090 -0.006 0.000 1.387 16 c CA -2.331 53.993 56.329 -0.008 0.000 1.783 16 c CB -3.105 39.401 42.510 -0.005 0.000 2.416 16 c HN 0.038 8.255 8.230 -0.007 0.009 0.558 17 A N 2.950 125.765 122.820 -0.008 0.000 2.609 17 A HA -0.084 4.235 4.320 -0.002 0.000 0.235 17 A C -1.994 175.589 177.584 -0.002 0.000 1.092 17 A CA 0.084 52.119 52.037 -0.004 0.000 0.780 17 A CB -1.036 17.960 19.000 -0.007 0.000 1.031 17 A HN -0.169 7.800 8.150 -0.012 0.173 0.515 18 P HA 0.307 4.818 4.420 0.002 -0.090 0.274 18 P C -1.238 176.067 177.300 0.008 0.000 1.246 18 P CA -0.470 62.633 63.100 0.004 0.000 0.795 18 P CB 1.123 32.826 31.700 0.005 0.000 1.006 19 T N -4.808 109.751 114.554 0.007 0.000 2.645 19 T HA 0.231 4.592 4.350 0.018 0.000 0.300 19 T C -0.651 174.056 174.700 0.011 0.000 1.210 19 T CA -1.998 60.108 62.100 0.011 0.000 1.034 19 T CB 1.535 70.406 68.868 0.005 0.000 1.537 19 T HN 0.312 8.405 8.240 0.005 0.150 0.492 20 c N -0.532 118.075 118.600 0.013 0.000 2.432 20 c HA -0.261 4.317 4.570 0.012 0.000 0.282 20 c C 1.479 175.573 174.090 0.006 0.000 1.388 20 c CA 2.831 59.167 56.329 0.011 0.000 1.777 20 c CB -1.412 41.106 42.510 0.014 0.000 1.882 20 c HN 0.320 8.558 8.230 0.014 0.000 0.520 21 A N -0.575 122.248 122.820 0.004 0.000 1.871 21 A HA -0.190 4.131 4.320 0.002 0.000 0.211 21 A C 0.087 177.672 177.584 0.001 0.000 1.207 21 A CA 1.337 53.375 52.037 0.002 0.000 0.620 21 A CB 0.685 19.686 19.000 0.001 0.000 0.860 21 A HN -0.474 7.648 8.150 0.005 0.031 0.450 22 Q N -1.783 118.017 119.800 0.001 0.000 2.462 22 Q HA 0.395 4.735 4.340 -0.001 0.000 0.247 22 Q C -1.862 174.138 176.000 0.001 0.000 1.044 22 Q CA -3.407 52.396 55.803 0.000 0.000 0.803 22 Q CB 0.818 29.556 28.738 -0.001 0.000 1.190 22 Q HN -0.491 7.780 8.270 0.002 0.000 0.507 23 P HA 0.009 4.430 4.420 0.000 0.000 0.245 23 P C -1.477 175.821 177.300 -0.003 0.000 1.212 23 P CA 0.296 63.395 63.100 -0.002 0.000 0.774 23 P CB 0.231 31.928 31.700 -0.004 0.000 0.999 24 K N -1.149 119.250 120.400 -0.002 0.000 2.535 24 K HA 0.250 4.569 4.320 -0.003 0.000 0.253 24 K C -0.980 175.619 176.600 -0.001 0.000 0.953 24 K CA -1.155 55.131 56.287 -0.002 0.000 0.863 24 K CB 1.914 34.412 32.500 -0.003 0.000 1.111 24 K HN -0.474 7.689 8.250 -0.001 0.086 0.431 25 T N 2.342 116.896 114.554 -0.001 0.000 2.897 25 T HA 0.070 4.419 4.350 -0.001 0.000 0.278 25 T C -0.182 174.517 174.700 -0.000 0.000 0.981 25 T CA -0.322 61.777 62.100 -0.000 0.000 0.973 25 T CB 1.945 70.814 68.868 0.001 0.000 1.092 25 T HN 0.070 8.309 8.240 -0.001 0.000 0.543 26 R N 1.125 121.625 120.500 -0.000 0.000 2.429 26 R HA 0.160 4.500 4.340 0.000 0.000 0.189 26 R C -0.654 175.646 176.300 -0.000 0.000 1.106 26 R CA -0.145 55.955 56.100 -0.000 0.000 1.138 26 R CB -1.083 29.216 30.300 -0.001 0.000 1.323 26 R HN 0.374 8.644 8.270 -0.001 0.000 0.756 27 I N -2.005 118.565 120.570 -0.000 0.000 9.092 27 I HA -0.429 3.741 4.170 -0.001 0.000 0.126 27 I C -0.733 175.383 176.117 -0.001 0.000 1.832 27 I CA 1.204 62.504 61.300 -0.000 0.000 2.088 27 I CB -0.692 37.308 38.000 0.001 0.000 3.892 27 I HN -0.522 7.688 8.210 0.000 0.000 0.185 28 c N 3.168 121.767 118.600 -0.002 0.000 2.800 28 c HA 0.079 4.647 4.570 -0.002 0.000 0.379 28 c C -0.839 173.250 174.090 -0.001 0.000 1.304 28 c CA -0.384 55.944 56.329 -0.002 0.000 1.960 28 c CB 0.210 42.718 42.510 -0.004 0.000 2.599 28 c HN 0.453 8.682 8.230 -0.002 0.000 0.578 29 T N -2.802 111.752 114.554 -0.000 0.000 2.676 29 T HA 0.078 4.429 4.350 0.001 0.000 0.308 29 T C -0.956 173.745 174.700 0.002 0.000 1.740 29 T CA -0.468 61.632 62.100 0.001 0.000 0.982 29 T CB 0.775 69.643 68.868 0.000 0.000 1.724 29 T HN -0.753 7.487 8.240 -0.000 0.000 0.497 30 M N 2.274 121.875 119.600 0.002 0.000 3.447 30 M HA -0.107 4.375 4.480 0.004 0.000 0.217 30 M C -1.182 175.121 176.300 0.005 0.000 1.597 30 M CA 1.464 56.766 55.300 0.004 0.000 1.695 30 M CB -0.688 31.914 32.600 0.003 0.000 1.196 30 M HN -0.003 8.289 8.290 0.002 0.000 0.538 31 Q N 1.035 120.837 119.800 0.005 0.000 3.041 31 Q HA 0.061 4.406 4.340 0.008 0.000 0.198 31 Q C -1.599 174.404 176.000 0.006 0.000 0.905 31 Q CA 0.184 55.991 55.803 0.006 0.000 1.255 31 Q CB 2.231 30.973 28.738 0.006 0.000 1.668 31 Q HN -0.013 8.222 8.270 0.004 0.038 0.609 32 c N 2.811 121.417 118.600 0.009 0.000 2.883 32 c HA -0.119 4.455 4.570 0.007 0.000 0.347 32 c C -0.099 173.995 174.090 0.007 0.000 1.361 32 c CA -0.238 56.097 56.329 0.010 0.000 2.102 32 c CB -0.134 42.386 42.510 0.017 0.000 2.496 32 c HN 0.242 8.479 8.230 0.011 0.000 0.758 33 R N 1.404 121.905 120.500 0.003 0.000 2.513 33 R HA 0.279 4.618 4.340 -0.002 0.000 0.301 33 R C -1.770 174.524 176.300 -0.010 0.000 0.968 33 R CA -1.229 54.866 56.100 -0.008 0.000 0.872 33 R CB 2.289 32.574 30.300 -0.025 0.000 1.177 33 R HN 0.207 8.494 8.270 0.003 -0.016 0.444 34 I N 4.780 125.353 120.570 0.005 0.000 2.312 34 I HA 0.708 5.151 4.170 0.069 -0.232 0.291 34 I C 0.075 176.137 176.117 -0.092 0.000 1.031 34 I CA -0.596 60.729 61.300 0.041 0.000 1.293 34 I CB 0.141 38.214 38.000 0.121 0.000 1.403 34 I HN 0.560 8.776 8.210 0.010 0.000 0.484 35 G N 6.083 114.658 108.800 -0.374 0.000 2.320 35 G HA2 -0.102 3.155 3.960 -1.173 0.000 0.297 35 G HA3 -0.102 3.590 3.960 -0.447 0.000 0.297 35 G C -2.789 171.494 174.900 -1.028 0.000 1.344 35 G CA 0.141 44.748 45.100 -0.821 0.000 0.851 35 G HN 0.230 8.330 8.290 -0.317 0.000 0.567 36 c N 0.384 118.477 118.600 -0.845 0.000 2.539 36 c HA 0.713 5.151 4.570 -0.493 -0.164 0.392 36 c C -0.552 173.391 174.090 -0.245 0.000 1.269 36 c CA -1.083 54.959 56.329 -0.479 0.000 2.250 36 c CB -0.013 42.330 42.510 -0.278 0.000 2.584 36 c HN 0.203 8.021 8.230 -0.687 0.000 0.589 37 Q N -0.294 119.421 119.800 -0.142 0.000 2.687 37 Q HA 0.394 4.685 4.340 -0.082 0.000 0.305 37 Q C -1.413 174.566 176.000 -0.036 0.000 1.006 37 Q CA -2.022 53.736 55.803 -0.076 0.000 0.763 37 Q CB 3.381 32.087 28.738 -0.052 0.000 1.506 37 Q HN 1.069 9.163 8.270 -0.114 0.108 0.459 38 c N 0.874 119.478 118.600 0.008 0.000 2.369 38 c HA 0.141 4.714 4.570 0.005 0.000 0.358 38 c C 0.665 174.841 174.090 0.144 0.000 1.274 38 c CA -0.190 56.178 56.329 0.065 0.000 1.935 38 c CB -1.678 40.898 42.510 0.111 0.000 2.431 38 c HN 0.414 8.650 8.230 0.010 0.000 0.545 39 Q N 3.127 123.065 119.800 0.229 0.000 2.535 39 Q HA -0.123 4.322 4.340 0.173 0.000 0.228 39 Q C 0.097 176.323 176.000 0.376 0.000 1.062 39 Q CA -0.404 55.593 55.803 0.323 0.000 0.967 39 Q CB 1.195 30.140 28.738 0.346 0.000 1.273 39 Q HN 0.318 8.649 8.270 0.102 0.000 0.554 40 E N 0.577 120.890 120.200 0.189 0.000 2.271 40 E HA -0.443 3.925 4.350 0.030 0.000 0.255 40 E C 0.345 176.852 176.600 -0.155 0.000 1.177 40 E CA 1.883 58.304 56.400 0.036 0.000 0.946 40 E CB -0.933 28.778 29.700 0.018 0.000 1.009 40 E HN 0.299 8.759 8.360 0.167 0.000 0.451 41 G N 3.666 112.299 108.800 -0.277 0.000 2.227 41 G HA2 -0.272 3.471 3.960 -0.363 0.000 0.168 41 G HA3 -0.272 3.197 3.960 -0.818 0.000 0.168 41 G C -1.782 172.617 174.900 -0.835 0.000 1.006 41 G CA -0.288 44.449 45.100 -0.606 0.000 0.684 41 G HN 0.044 8.258 8.290 -0.127 0.000 0.489 42 F N -0.720 119.228 119.950 -0.003 0.000 2.588 42 F HA 0.245 4.770 4.527 -0.004 0.000 0.314 42 F C -2.215 173.581 175.800 -0.007 0.000 1.069 42 F CA -0.745 57.252 58.000 -0.005 0.000 0.931 42 F CB 3.035 42.033 39.000 -0.004 0.000 1.260 42 F HN -0.333 7.968 8.300 0.002 0.000 0.465 43 L N -0.510 120.814 121.223 0.170 0.000 2.381 43 L HA 0.272 4.660 4.340 0.080 0.000 0.268 43 L C -1.818 175.095 176.870 0.071 0.000 0.997 43 L CA -1.369 53.523 54.840 0.088 0.000 0.818 43 L CB 4.242 46.330 42.059 0.047 0.000 1.310 43 L HN 0.939 9.142 8.230 0.186 0.139 0.416 44 R N 2.165 122.691 120.500 0.042 0.000 2.340 44 R HA 0.035 4.554 4.340 0.022 -0.166 0.300 44 R C -0.786 175.522 176.300 0.014 0.000 1.069 44 R CA -0.144 55.968 56.100 0.020 0.000 0.984 44 R CB 0.977 31.279 30.300 0.003 0.000 1.003 44 R HN 0.615 8.906 8.270 0.036 0.000 0.459 45 N N 6.054 124.760 118.700 0.011 0.000 2.487 45 N HA 0.199 4.945 4.740 0.010 0.000 0.292 45 N C 1.157 176.667 175.510 0.001 0.000 1.108 45 N CA -1.530 51.525 53.050 0.008 0.000 0.956 45 N CB 1.799 40.292 38.487 0.010 0.000 1.176 45 N HN 0.469 8.724 8.380 0.010 0.131 0.484 46 G N -0.329 108.471 108.800 0.000 0.000 2.681 46 G HA2 -0.391 3.567 3.960 -0.004 0.000 0.224 46 G HA3 -0.391 3.568 3.960 -0.002 0.000 0.224 46 G C 0.478 175.375 174.900 -0.004 0.000 1.100 46 G CA 2.361 47.459 45.100 -0.002 0.000 0.743 46 G HN 0.526 8.817 8.290 0.002 0.000 0.612 47 E N 0.951 121.149 120.200 -0.003 0.000 2.330 47 E HA -0.049 4.298 4.350 -0.005 0.000 0.210 47 E C -0.147 176.447 176.600 -0.009 0.000 1.256 47 E CA -0.919 55.478 56.400 -0.005 0.000 1.346 47 E CB -0.990 28.709 29.700 -0.003 0.000 1.308 47 E HN -0.215 8.180 8.360 -0.001 -0.035 0.441 48 G N -2.279 106.514 108.800 -0.011 0.000 2.449 48 G HA2 -0.393 3.555 3.960 -0.020 0.000 0.304 48 G HA3 -0.393 3.554 3.960 -0.021 0.000 0.304 48 G C -1.210 173.678 174.900 -0.020 0.000 0.962 48 G CA 0.865 45.954 45.100 -0.018 0.000 0.943 48 G HN -0.244 7.922 8.290 -0.010 0.118 0.514 49 A N -1.970 120.842 122.820 -0.012 0.000 2.287 49 A HA 0.276 4.582 4.320 -0.023 0.000 0.317 49 A C -1.550 176.031 177.584 -0.004 0.000 1.220 49 A CA -1.683 50.347 52.037 -0.013 0.000 0.835 49 A CB 2.062 21.058 19.000 -0.007 0.000 1.180 49 A HN 0.573 9.217 8.150 -0.007 -0.498 0.500 50 c N 6.372 124.960 118.600 -0.019 0.000 2.345 50 c HA 0.155 4.895 4.570 0.032 -0.151 0.349 50 c C -0.219 173.895 174.090 0.040 0.000 1.130 50 c CA 0.874 57.204 56.329 0.002 0.000 1.574 50 c CB -2.914 39.562 42.510 -0.058 0.000 2.108 50 c HN 0.715 8.919 8.230 -0.042 0.000 0.516 51 V N 3.190 123.156 119.914 0.086 0.000 2.581 51 V HA 0.489 4.687 4.120 0.130 0.000 0.303 51 V C -0.431 175.764 176.094 0.168 0.000 1.041 51 V CA -3.269 59.101 62.300 0.116 0.000 0.907 51 V CB 2.557 34.418 31.823 0.063 0.000 0.994 51 V HN 0.979 9.137 8.190 0.072 0.075 0.442 52 L N 4.503 125.846 121.223 0.201 0.000 2.517 52 L HA 0.035 4.588 4.340 0.100 -0.153 0.294 52 L C 0.670 177.566 176.870 0.044 0.000 1.264 52 L CA 0.845 55.750 54.840 0.109 0.000 0.839 52 L CB -1.025 41.069 42.059 0.059 0.000 1.098 52 L HN 0.521 8.879 8.230 0.214 0.000 0.525 53 P HA -0.049 4.376 4.420 0.007 0.000 0.221 53 P C 0.810 178.106 177.300 -0.008 0.000 1.155 53 P CA 1.943 65.039 63.100 -0.007 0.000 0.812 53 P CB 0.084 31.767 31.700 -0.027 0.000 0.801 54 E N -2.736 117.454 120.200 -0.016 0.000 2.482 54 E HA -0.165 4.178 4.350 -0.012 0.000 0.196 54 E C 0.396 176.996 176.600 0.001 0.000 1.047 54 E CA 1.895 58.289 56.400 -0.011 0.000 0.869 54 E CB -1.464 28.224 29.700 -0.020 0.000 0.836 54 E HN 0.349 8.692 8.360 -0.028 0.000 0.520 55 N N -1.978 116.729 118.700 0.011 0.000 2.184 55 N HA 0.001 4.749 4.740 0.014 0.000 0.206 55 N C -0.487 175.034 175.510 0.018 0.000 1.151 55 N CA -0.566 52.495 53.050 0.018 0.000 0.878 55 N CB 1.054 39.561 38.487 0.032 0.000 1.014 55 N HN -0.445 7.751 8.380 0.014 0.193 0.512 56 c N 0.000 118.609 118.600 0.015 0.000 2.653 56 c HA 0.000 4.580 4.570 0.017 0.000 0.325 56 c CA 0.000 56.337 56.329 0.013 0.000 1.963 56 c CB 0.000 42.516 42.510 0.009 0.000 2.134 56 c HN 0.000 8.045 8.230 0.012 0.192 0.568