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 2v0e_1_A DATA FIRST_RESID 2560 DATA SEQUENCE SGQLDPDTRI PVINLEDGTR LVGEDAPKNK DLVEWLKLHP TYTVDMPSYV DATA SEQUENCE PKNAD 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 2560 S HA 0.000 4.445 4.470 -0.042 0.000 0.327 2560 S C 0.000 174.568 174.600 -0.054 0.000 1.055 2560 S CA 0.000 58.168 58.200 -0.053 0.000 1.107 2560 S CB 0.000 63.152 63.200 -0.080 0.000 0.593 2561 G N -0.186 108.583 108.800 -0.052 0.000 2.710 2561 G HA2 0.242 4.182 3.960 -0.033 0.000 0.198 2561 G HA3 0.242 4.175 3.960 -0.045 0.000 0.198 2561 G C -1.250 173.620 174.900 -0.050 0.000 1.797 2561 G CA 0.597 45.670 45.100 -0.045 0.000 0.759 2561 G HN -0.059 8.201 8.290 -0.050 0.000 0.808 2562 Q N 2.186 121.963 119.800 -0.038 0.000 2.371 2562 Q HA -0.050 4.270 4.340 -0.034 0.000 0.254 2562 Q C -0.569 175.405 176.000 -0.044 0.000 1.264 2562 Q CA 0.489 56.271 55.803 -0.035 0.000 0.904 2562 Q CB -0.852 27.871 28.738 -0.026 0.000 1.507 2562 Q HN 0.007 8.258 8.270 -0.031 0.000 0.495 2563 L N 5.062 126.252 121.223 -0.056 0.000 2.439 2563 L HA 0.105 4.408 4.340 -0.063 0.000 0.259 2563 L C -0.222 176.620 176.870 -0.048 0.000 1.129 2563 L CA -0.295 54.507 54.840 -0.065 0.000 0.803 2563 L CB 1.443 43.442 42.059 -0.099 0.000 1.161 2563 L HN -0.081 8.115 8.230 -0.058 0.000 0.462 2564 D N 0.805 121.178 120.400 -0.045 0.000 2.248 2564 D HA 0.385 5.008 4.640 -0.028 0.000 0.246 2564 D C -1.087 175.194 176.300 -0.032 0.000 1.027 2564 D CA -2.240 51.740 54.000 -0.033 0.000 0.853 2564 D CB 1.889 42.672 40.800 -0.028 0.000 1.243 2564 D HN 0.029 8.368 8.370 -0.052 0.000 0.462 2565 P HA -0.142 4.268 4.420 -0.016 0.000 0.221 2565 P C 0.368 177.656 177.300 -0.021 0.000 1.145 2565 P CA 1.944 65.034 63.100 -0.017 0.000 0.795 2565 P CB 0.355 32.049 31.700 -0.010 0.000 0.775 2566 D N -2.961 117.425 120.400 -0.023 0.000 2.269 2566 D HA -0.110 4.516 4.640 -0.022 0.000 0.208 2566 D C 0.348 176.630 176.300 -0.031 0.000 0.963 2566 D CA 1.859 55.844 54.000 -0.024 0.000 0.864 2566 D CB -0.280 40.508 40.800 -0.021 0.000 0.936 2566 D HN 0.042 8.354 8.370 -0.022 0.045 0.505 2567 T N 2.280 116.812 114.554 -0.035 0.000 2.939 2567 T HA -0.245 4.082 4.350 -0.039 0.000 0.319 2567 T C -0.555 174.118 174.700 -0.044 0.000 1.082 2567 T CA 2.008 64.083 62.100 -0.042 0.000 1.133 2567 T CB 0.566 69.402 68.868 -0.053 0.000 1.019 2567 T HN -0.438 7.628 8.240 -0.035 0.153 0.548 2568 R N 4.644 125.117 120.500 -0.046 0.000 2.338 2568 R HA 0.291 4.739 4.340 -0.065 -0.147 0.317 2568 R C -0.865 175.408 176.300 -0.045 0.000 0.968 2568 R CA -1.468 54.598 56.100 -0.056 0.000 0.849 2568 R CB 1.529 31.792 30.300 -0.061 0.000 1.128 2568 R HN 0.217 8.462 8.270 -0.043 0.000 0.448 2569 I N 5.438 125.981 120.570 -0.045 0.000 2.355 2569 I HA 0.359 4.544 4.170 0.024 0.000 0.288 2569 I C -2.478 173.611 176.117 -0.046 0.000 0.999 2569 I CA -5.024 56.279 61.300 0.005 0.000 1.163 2569 I CB 0.074 38.135 38.000 0.101 0.000 1.316 2569 I HN -0.009 8.159 8.210 -0.071 0.000 0.454 2570 P HA 0.141 4.694 4.420 -0.095 -0.190 0.268 2570 P C -0.937 176.340 177.300 -0.039 0.000 1.205 2570 P CA -0.481 62.591 63.100 -0.047 0.000 0.771 2570 P CB 0.389 32.087 31.700 -0.003 0.000 0.858 2571 V N -2.765 117.103 119.914 -0.075 0.000 2.769 2571 V HA 0.499 4.666 4.120 0.079 0.000 0.312 2571 V C -1.898 174.330 176.094 0.222 0.000 1.061 2571 V CA -2.520 59.798 62.300 0.030 0.000 0.931 2571 V CB 3.474 35.180 31.823 -0.196 0.000 1.010 2571 V HN 0.174 8.293 8.190 -0.119 0.000 0.433 2572 I N 2.505 123.279 120.570 0.340 0.000 2.436 2572 I HA 0.606 5.127 4.170 0.284 -0.182 0.289 2572 I C -2.427 173.831 176.117 0.236 0.000 1.010 2572 I CA -2.453 59.017 61.300 0.284 0.000 1.098 2572 I CB 4.045 42.119 38.000 0.124 0.000 1.266 2572 I HN 0.434 8.834 8.210 0.317 0.000 0.434 2573 N N 8.889 127.540 118.700 -0.082 0.000 2.402 2573 N HA 0.146 4.344 4.740 -1.089 -0.111 0.252 2573 N C 0.924 176.259 175.510 -0.291 0.000 1.118 2573 N CA -0.652 51.959 53.050 -0.730 0.000 0.945 2573 N CB -0.053 37.825 38.487 -1.013 0.000 1.147 2573 N HN 0.255 8.563 8.380 0.091 0.127 0.495 2574 L N 5.237 126.335 121.223 -0.208 0.000 2.131 2574 L HA -0.364 3.933 4.340 -0.071 0.000 0.210 2574 L C 1.868 178.670 176.870 -0.113 0.000 1.092 2574 L CA 3.372 58.147 54.840 -0.108 0.000 0.759 2574 L CB -0.126 41.892 42.059 -0.067 0.000 0.903 2574 L HN 1.035 9.031 8.230 -0.222 0.100 0.435 2575 E N -0.875 119.228 120.200 -0.161 0.000 2.147 2575 E HA -0.285 4.012 4.350 -0.089 0.000 0.199 2575 E C 0.516 177.061 176.600 -0.090 0.000 1.005 2575 E CA 2.549 58.877 56.400 -0.121 0.000 0.810 2575 E CB 0.439 30.052 29.700 -0.145 0.000 0.736 2575 E HN -0.317 7.878 8.360 -0.235 0.024 0.460 2576 D N -6.579 113.762 120.400 -0.099 0.000 2.651 2576 D HA 0.066 4.678 4.640 -0.045 0.000 0.280 2576 D C -0.147 176.127 176.300 -0.043 0.000 1.496 2576 D CA -0.966 53.000 54.000 -0.058 0.000 0.792 2576 D CB 0.649 41.422 40.800 -0.045 0.000 1.144 2576 D HN -0.556 7.717 8.370 -0.144 0.011 0.470 2577 G N 1.391 110.161 108.800 -0.051 0.000 2.212 2577 G HA2 -0.473 3.479 3.960 -0.013 0.000 0.267 2577 G HA3 -0.473 3.466 3.960 -0.024 0.006 0.267 2577 G C -0.203 174.696 174.900 -0.002 0.000 1.002 2577 G CA 0.980 46.066 45.100 -0.023 0.000 0.729 2577 G HN -0.106 8.018 8.290 -0.071 0.123 0.517 2578 T N -0.476 114.071 114.554 -0.012 0.000 2.906 2578 T HA -0.206 4.171 4.350 0.045 0.000 0.320 2578 T C -0.677 174.087 174.700 0.107 0.000 1.088 2578 T CA 1.387 63.516 62.100 0.048 0.000 1.120 2578 T CB 0.671 69.580 68.868 0.068 0.000 1.000 2578 T HN -0.538 7.612 8.240 -0.059 0.055 0.550 2579 R N 1.570 122.138 120.500 0.114 0.000 2.750 2579 R HA 0.513 5.066 4.340 0.137 -0.131 0.281 2579 R C -1.078 175.283 176.300 0.102 0.000 0.972 2579 R CA -0.895 55.270 56.100 0.110 0.000 0.912 2579 R CB 3.934 34.271 30.300 0.061 0.000 1.187 2579 R HN 0.133 8.460 8.270 0.095 0.000 0.464 2580 L N 2.972 124.236 121.223 0.068 0.000 2.441 2580 L HA 0.358 4.705 4.340 0.012 0.000 0.270 2580 L C -2.024 174.815 176.870 -0.052 0.000 0.973 2580 L CA -0.526 54.312 54.840 -0.003 0.000 0.842 2580 L CB 2.676 44.697 42.059 -0.063 0.000 1.239 2580 L HN 0.631 8.902 8.230 0.069 0.000 0.406 2581 V N -0.605 119.285 119.914 -0.040 0.000 3.141 2581 V HA 0.480 4.563 4.120 -0.062 0.000 0.312 2581 V C 0.491 176.555 176.094 -0.049 0.000 1.157 2581 V CA -2.741 59.532 62.300 -0.045 0.000 1.041 2581 V CB 2.621 34.432 31.823 -0.020 0.000 1.071 2581 V HN 0.193 8.615 8.190 -0.024 -0.246 0.441 2582 G N 2.063 110.834 108.800 -0.048 0.000 2.596 2582 G HA2 -0.309 3.631 3.960 -0.033 0.000 0.304 2582 G HA3 -0.309 3.627 3.960 -0.040 0.000 0.304 2582 G C 0.994 175.860 174.900 -0.057 0.000 1.189 2582 G CA 1.214 46.288 45.100 -0.044 0.000 0.986 2582 G HN 0.384 8.646 8.290 -0.046 0.000 0.548 2583 E N 4.186 124.359 120.200 -0.045 0.000 2.338 2583 E HA -0.225 4.096 4.350 -0.050 0.000 0.197 2583 E C -0.315 176.247 176.600 -0.064 0.000 1.007 2583 E CA 1.983 58.355 56.400 -0.046 0.000 0.849 2583 E CB -0.598 29.085 29.700 -0.028 0.000 0.774 2583 E HN 0.437 8.777 8.360 -0.034 0.000 0.506 2584 D N -2.543 117.815 120.400 -0.070 0.000 2.349 2584 D HA 0.004 4.600 4.640 -0.073 0.000 0.215 2584 D C -0.435 175.748 176.300 -0.194 0.000 1.016 2584 D CA 0.283 54.229 54.000 -0.091 0.000 0.870 2584 D CB 0.140 40.911 40.800 -0.048 0.000 0.917 2584 D HN -0.325 7.962 8.370 -0.058 0.048 0.524 2585 A N 1.278 123.979 122.820 -0.199 0.000 2.304 2585 A HA 0.444 4.494 4.320 -0.449 0.000 0.323 2585 A C -2.699 174.711 177.584 -0.290 0.000 1.195 2585 A CA -2.802 49.059 52.037 -0.294 0.000 0.826 2585 A CB 1.017 19.902 19.000 -0.192 0.000 1.184 2585 A HN -0.523 7.365 8.150 -0.138 0.179 0.496 2586 P HA 0.087 4.377 4.420 -0.217 0.000 0.275 2586 P C -1.034 176.165 177.300 -0.169 0.000 1.266 2586 P CA -0.923 61.999 63.100 -0.296 0.000 0.793 2586 P CB 1.404 32.853 31.700 -0.417 0.000 1.074 2587 K N -1.851 118.491 120.400 -0.098 0.000 2.174 2587 K HA 0.359 4.820 4.320 -0.062 -0.178 0.275 2587 K C 2.254 178.835 176.600 -0.031 0.000 1.015 2587 K CA -0.886 55.367 56.287 -0.057 0.000 0.933 2587 K CB 0.668 33.144 32.500 -0.039 0.000 1.025 2587 K HN -0.285 8.098 8.250 -0.085 -0.184 0.463 2588 N N 3.872 122.561 118.700 -0.018 0.000 2.249 2588 N HA -0.515 4.249 4.740 0.040 0.000 0.201 2588 N C 1.608 177.134 175.510 0.026 0.000 0.970 2588 N CA 3.488 56.546 53.050 0.012 0.000 0.925 2588 N CB -0.626 37.856 38.487 -0.008 0.000 1.046 2588 N HN 0.479 8.842 8.380 -0.028 0.000 0.526 2589 K N -1.287 119.121 120.400 0.014 0.000 2.067 2589 K HA -0.117 4.221 4.320 0.030 0.000 0.203 2589 K C 1.719 178.340 176.600 0.035 0.000 1.048 2589 K CA 3.021 59.321 56.287 0.023 0.000 0.954 2589 K CB -0.267 32.241 32.500 0.014 0.000 0.737 2589 K HN -0.693 7.502 8.250 0.001 0.055 0.444 2590 D N 1.027 121.443 120.400 0.027 0.000 2.224 2590 D HA -0.187 4.495 4.640 0.070 0.000 0.205 2590 D C 2.301 178.653 176.300 0.086 0.000 0.965 2590 D CA 3.054 57.085 54.000 0.052 0.000 0.852 2590 D CB -0.322 40.493 40.800 0.026 0.000 0.947 2590 D HN 0.166 8.468 8.370 0.008 0.073 0.494 2591 L N 0.112 121.355 121.223 0.033 0.000 2.072 2591 L HA -0.231 4.114 4.340 0.010 0.000 0.205 2591 L C 1.148 178.098 176.870 0.132 0.000 1.079 2591 L CA 3.586 58.453 54.840 0.046 0.000 0.752 2591 L CB -0.016 42.043 42.059 0.001 0.000 0.906 2591 L HN 0.390 8.403 8.230 0.009 0.223 0.436 2592 V N -0.328 119.645 119.914 0.097 0.000 2.255 2592 V HA -0.589 3.587 4.120 0.093 0.000 0.247 2592 V C 2.099 178.237 176.094 0.074 0.000 1.051 2592 V CA 4.500 66.852 62.300 0.086 0.000 1.018 2592 V CB -0.905 30.957 31.823 0.066 0.000 0.641 2592 V HN -0.460 7.775 8.190 0.076 0.000 0.445 2593 E N -0.559 119.683 120.200 0.070 0.000 2.051 2593 E HA -0.324 4.029 4.350 0.006 0.000 0.192 2593 E C 2.366 178.970 176.600 0.006 0.000 0.991 2593 E CA 3.454 59.874 56.400 0.034 0.000 0.799 2593 E CB -0.119 29.604 29.700 0.038 0.000 0.748 2593 E HN -0.671 7.733 8.360 0.073 0.000 0.449 2594 W N 1.262 122.469 121.300 -0.154 0.000 2.338 2594 W HA -0.389 4.043 4.660 -0.379 0.000 0.304 2594 W C 2.182 178.454 176.519 -0.412 0.000 1.212 2594 W CA 3.835 61.008 57.345 -0.287 0.000 1.264 2594 W CB 0.074 29.454 29.460 -0.133 0.000 1.142 2594 W HN 0.291 8.498 8.180 0.242 0.119 0.512 2595 L N -1.956 119.408 121.223 0.234 0.000 1.989 2595 L HA -0.532 4.005 4.340 0.329 0.000 0.211 2595 L C 2.828 179.662 176.870 -0.061 0.000 1.071 2595 L CA 3.165 58.107 54.840 0.170 0.000 0.749 2595 L CB -0.180 41.988 42.059 0.181 0.000 0.890 2595 L HN 0.402 8.686 8.230 0.297 0.125 0.431 2596 K N -1.918 118.438 120.400 -0.073 0.000 2.097 2596 K HA -0.317 3.972 4.320 -0.051 0.000 0.206 2596 K C 2.023 178.512 176.600 -0.185 0.000 1.049 2596 K CA 2.498 58.731 56.287 -0.091 0.000 0.933 2596 K CB -0.125 32.341 32.500 -0.056 0.000 0.717 2596 K HN -0.486 7.748 8.250 -0.027 0.000 0.442 2597 L N -3.225 117.775 121.223 -0.371 0.000 2.131 2597 L HA -0.257 3.929 4.340 -0.256 0.000 0.210 2597 L C 0.349 176.952 176.870 -0.446 0.000 1.092 2597 L CA 2.325 56.865 54.840 -0.500 0.000 0.759 2597 L CB 0.757 42.342 42.059 -0.791 0.000 0.903 2597 L HN -0.240 7.668 8.230 -0.374 0.098 0.435 2598 H N -4.272 114.621 119.070 -0.295 0.000 2.866 2598 H HA 0.500 4.962 4.556 -0.156 0.000 0.287 2598 H C -1.721 173.583 175.328 -0.040 0.000 1.106 2598 H CA -3.765 52.155 56.048 -0.212 0.000 1.396 2598 H CB -0.413 29.124 29.762 -0.376 0.000 1.469 2598 H HN -0.519 7.159 8.280 -0.802 0.120 0.500 2599 P HA -0.103 4.339 4.420 0.038 0.000 0.216 2599 P C 0.513 177.848 177.300 0.058 0.000 1.150 2599 P CA 2.061 65.187 63.100 0.043 0.000 0.837 2599 P CB 0.338 32.045 31.700 0.013 0.000 0.786 2600 T N -4.159 110.417 114.554 0.037 0.000 2.897 2600 T HA -0.181 4.141 4.350 -0.046 0.000 0.271 2600 T C -0.238 174.417 174.700 -0.076 0.000 1.084 2600 T CA 1.708 63.777 62.100 -0.052 0.000 1.123 2600 T CB 0.152 68.938 68.868 -0.136 0.000 0.865 2600 T HN 0.053 8.306 8.240 0.045 0.014 0.496 2601 Y N -0.221 120.131 120.300 0.086 0.000 2.316 2601 Y HA 0.454 5.301 4.550 0.162 -0.199 0.331 2601 Y C 0.070 176.057 175.900 0.146 0.000 1.083 2601 Y CA 0.603 58.810 58.100 0.179 0.000 1.206 2601 Y CB 1.335 40.029 38.460 0.389 0.000 1.195 2601 Y HN -0.645 7.653 8.280 0.293 0.157 0.497 2602 T N 3.383 118.094 114.554 0.261 0.000 2.885 2602 T HA 0.258 4.686 4.350 0.129 0.000 0.285 2602 T C -0.863 173.913 174.700 0.126 0.000 1.019 2602 T CA -2.728 59.457 62.100 0.142 0.000 1.010 2602 T CB 2.287 71.191 68.868 0.060 0.000 1.022 2602 T HN 1.085 9.374 8.240 0.257 0.105 0.466 2603 V N 7.092 127.024 119.914 0.030 0.000 2.509 2603 V HA -0.239 3.889 4.120 0.014 0.000 0.297 2603 V C -0.361 175.714 176.094 -0.032 0.000 1.014 2603 V CA 1.459 63.731 62.300 -0.047 0.000 1.127 2603 V CB -0.318 31.335 31.823 -0.283 0.000 0.925 2603 V HN 0.423 8.613 8.190 0.001 0.000 0.480 2604 D N 9.434 129.846 120.400 0.021 0.000 2.460 2604 D HA 0.221 4.875 4.640 0.023 0.000 0.232 2604 D C -1.645 174.690 176.300 0.058 0.000 1.079 2604 D CA -0.138 53.884 54.000 0.037 0.000 0.864 2604 D CB 1.305 42.138 40.800 0.056 0.000 1.048 2604 D HN -0.008 8.384 8.370 0.036 0.000 0.523 2605 M N 2.634 122.277 119.600 0.072 0.000 2.520 2605 M HA 0.358 4.895 4.480 0.096 0.000 0.283 2605 M C -2.113 174.243 176.300 0.093 0.000 1.237 2605 M CA -2.777 52.596 55.300 0.121 0.000 0.885 2605 M CB 3.212 35.983 32.600 0.285 0.000 1.727 2605 M HN -0.137 8.179 8.290 0.044 0.000 0.468 2606 P HA -0.113 4.333 4.420 0.043 0.000 0.215 2606 P C -0.765 176.573 177.300 0.063 0.000 1.157 2606 P CA 1.674 64.806 63.100 0.054 0.000 0.874 2606 P CB 0.622 32.345 31.700 0.038 0.000 0.790 2607 S N -5.388 110.364 115.700 0.087 0.000 3.608 2607 S HA -0.024 4.493 4.470 0.079 0.000 0.234 2607 S C -0.972 173.739 174.600 0.185 0.000 1.077 2607 S CA -0.104 58.153 58.200 0.095 0.000 0.827 2607 S CB 1.751 64.984 63.200 0.056 0.000 0.964 2607 S HN -0.245 8.121 8.310 0.095 0.000 0.547 2608 Y N 0.725 121.027 120.300 0.003 0.000 2.611 2608 Y HA -0.245 4.305 4.550 0.001 0.000 0.032 2608 Y C -1.858 174.044 175.900 0.005 0.000 1.807 2608 Y CA 0.425 58.527 58.100 0.004 0.000 1.343 2608 Y CB -0.089 38.376 38.460 0.008 0.000 1.994 2608 Y HN -0.128 8.216 8.280 0.106 0.000 0.270 2609 V N 8.483 128.337 119.914 -0.101 0.000 2.444 2609 V HA 0.327 4.500 4.120 0.087 0.000 0.294 2609 V C -1.035 175.034 176.094 -0.041 0.000 1.022 2609 V CA -2.723 59.570 62.300 -0.012 0.000 0.850 2609 V CB 0.598 32.396 31.823 -0.042 0.000 0.992 2609 V HN -0.130 7.838 8.190 -0.371 0.000 0.426 2610 P HA 0.080 4.559 4.420 0.099 0.000 0.255 2610 P C 0.208 177.529 177.300 0.034 0.000 1.357 2610 P CA -0.202 62.955 63.100 0.095 0.000 0.839 2610 P CB 0.589 32.376 31.700 0.146 0.000 1.356 2611 K N -3.989 116.414 120.400 0.004 0.000 5.503 2611 K HA -0.440 3.873 4.320 -0.012 0.000 0.447 2611 K C -1.559 175.046 176.600 0.010 0.000 0.396 2611 K CA 2.613 58.899 56.287 -0.002 0.000 1.904 2611 K CB -0.986 31.511 32.500 -0.006 0.000 0.786 2611 K HN 0.583 8.718 8.250 -0.008 0.110 0.639 2612 N N -1.364 117.348 118.700 0.020 0.000 2.336 2612 N HA 0.099 4.849 4.740 0.016 0.000 0.290 2612 N C -1.738 173.789 175.510 0.028 0.000 1.058 2612 N CA -0.406 52.656 53.050 0.020 0.000 0.865 2612 N CB 1.725 40.221 38.487 0.016 0.000 1.581 2612 N HN -0.174 8.108 8.380 0.028 0.115 0.480 2613 A N 1.711 124.546 122.820 0.025 0.000 2.401 2613 A HA 0.054 4.395 4.320 0.034 0.000 0.259 2613 A C -0.039 177.558 177.584 0.022 0.000 1.103 2613 A CA 0.080 52.134 52.037 0.027 0.000 0.789 2613 A CB 0.213 19.227 19.000 0.023 0.000 1.035 2613 A HN 0.199 8.361 8.150 0.021 0.000 0.491 2614 D N 0.000 120.414 120.400 0.023 0.000 6.856 2614 D HA 0.000 4.650 4.640 0.017 0.000 0.175 2614 D CA 0.000 54.011 54.000 0.018 0.000 0.868 2614 D CB 0.000 40.812 40.800 0.020 0.000 0.688 2614 D HN 0.000 8.386 8.370 0.027 0.000 0.683