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 2hex_1_A DATA FIRST_RESID 1 DATA SEQUENCE RPDFcLEPPY TGPcKARIIR YFYNAKAGLc QTFVYGGcRA KRNNFKSAED DATA SEQUENCE cMRTcG 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 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 1 R C 0.000 176.146 176.300 -0.256 0.000 0.893 1 R CA 0.000 55.951 56.100 -0.248 0.000 0.921 1 R CB 0.000 30.091 30.300 -0.348 0.000 0.687 2 P HA 0.039 4.459 4.420 -0.000 0.000 0.266 2 P C -0.127 176.937 177.300 -0.394 0.000 1.186 2 P CA -0.119 62.751 63.100 -0.383 0.000 0.767 2 P CB 0.573 31.837 31.700 -0.725 0.000 0.820 3 D N 1.233 121.526 120.400 -0.179 0.000 2.263 3 D HA -0.120 4.520 4.640 -0.000 0.000 0.208 3 D C 1.584 177.864 176.300 -0.034 0.000 0.971 3 D CA 1.100 55.054 54.000 -0.077 0.000 0.867 3 D CB -0.309 40.493 40.800 0.003 0.000 0.929 3 D HN 0.513 8.883 8.370 -0.000 0.000 0.492 4 F N 0.293 120.265 119.950 0.037 0.000 2.365 4 F HA -0.030 4.497 4.527 0.000 0.000 0.300 4 F C 2.064 177.919 175.800 0.092 0.000 1.090 4 F CA -0.163 57.864 58.000 0.044 0.000 1.408 4 F CB -1.335 37.682 39.000 0.028 0.000 1.060 4 F HN -0.098 8.202 8.300 -0.000 0.000 0.534 5 c N 1.395 119.839 118.600 -0.260 0.000 2.422 5 c HA -0.043 4.527 4.570 -0.000 0.000 0.286 5 c C 2.710 176.910 174.090 0.184 0.000 1.412 5 c CA 0.607 56.919 56.329 -0.028 0.000 1.786 5 c CB -1.614 40.719 42.510 -0.294 0.000 1.835 5 c HN 0.604 8.834 8.230 -0.000 0.000 0.533 6 L N -0.077 121.212 121.223 0.110 0.000 2.509 6 L HA 0.080 4.420 4.340 -0.000 0.000 0.222 6 L C 1.045 177.992 176.870 0.128 0.000 1.123 6 L CA 0.543 55.460 54.840 0.129 0.000 0.856 6 L CB -0.404 41.697 42.059 0.071 0.000 0.985 6 L HN 0.284 8.514 8.230 -0.000 0.000 0.456 7 E N 1.797 122.080 120.200 0.139 0.000 2.373 7 E HA 0.168 4.518 4.350 -0.000 0.000 0.267 7 E C -2.037 174.616 176.600 0.089 0.000 1.032 7 E CA -1.935 54.525 56.400 0.099 0.000 0.889 7 E CB 0.561 30.317 29.700 0.094 0.000 0.984 7 E HN -0.011 8.349 8.360 -0.000 0.000 0.425 8 P HA 0.152 4.572 4.420 -0.000 0.000 0.272 8 P C -2.457 174.739 177.300 -0.173 0.000 1.223 8 P CA -1.213 61.850 63.100 -0.062 0.000 0.784 8 P CB -0.321 31.342 31.700 -0.062 0.000 0.923 9 P HA 0.078 4.498 4.420 -0.000 0.000 0.271 9 P C -1.239 175.793 177.300 -0.446 0.000 1.216 9 P CA 0.180 62.786 63.100 -0.824 0.000 0.776 9 P CB 0.244 30.904 31.700 -1.733 0.000 0.881 10 Y N 1.822 121.868 120.300 -0.423 0.000 2.464 10 Y HA 0.223 4.773 4.550 -0.001 0.000 0.326 10 Y C 1.271 177.288 175.900 0.195 0.000 0.969 10 Y CA -0.140 57.910 58.100 -0.083 0.000 1.270 10 Y CB 0.786 39.224 38.460 -0.035 0.000 1.103 10 Y HN 0.270 8.550 8.280 -0.000 0.000 0.491 11 T N 3.659 118.136 114.554 -0.129 0.000 2.821 11 T HA 0.187 4.537 4.350 -0.000 0.000 0.267 11 T C 0.877 175.425 174.700 -0.252 0.000 1.046 11 T CA 1.437 63.546 62.100 0.016 0.000 1.139 11 T CB -0.755 68.100 68.868 -0.022 0.000 0.871 11 T HN 1.132 9.372 8.240 -0.000 0.000 0.454 12 G N 1.537 109.793 108.800 -0.907 0.000 2.796 12 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.571 12 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.571 12 G C -2.046 172.673 174.900 -0.303 0.000 1.370 12 G CA -0.270 44.380 45.100 -0.751 0.000 0.856 12 G HN 0.200 8.490 8.290 -0.000 0.000 0.538 13 P HA 0.227 4.647 4.420 -0.000 0.000 0.251 13 P C 0.977 178.222 177.300 -0.092 0.000 1.223 13 P CA 0.497 63.550 63.100 -0.079 0.000 0.796 13 P CB 0.178 31.872 31.700 -0.010 0.000 1.068 14 c N 0.517 119.039 118.600 -0.129 0.000 2.470 14 c HA 0.261 4.831 4.570 -0.000 0.000 0.350 14 c C 1.977 175.976 174.090 -0.152 0.000 1.341 14 c CA -0.126 56.123 56.329 -0.135 0.000 2.440 14 c CB 0.296 42.709 42.510 -0.161 0.000 2.295 14 c HN 0.140 8.370 8.230 -0.000 0.000 0.645 15 K N 0.191 120.513 120.400 -0.129 0.000 2.358 15 K HA 0.266 4.586 4.320 -0.000 0.000 0.197 15 K C 0.616 177.145 176.600 -0.118 0.000 1.025 15 K CA -0.047 56.176 56.287 -0.108 0.000 1.104 15 K CB 0.209 32.663 32.500 -0.077 0.000 0.855 15 K HN 0.735 8.985 8.250 -0.000 0.000 0.531 16 A N 0.902 123.626 122.820 -0.159 0.000 2.327 16 A HA 0.358 4.677 4.320 -0.000 0.000 0.255 16 A C -0.120 177.376 177.584 -0.146 0.000 1.099 16 A CA -0.112 51.836 52.037 -0.149 0.000 0.801 16 A CB 0.355 19.248 19.000 -0.179 0.000 1.062 16 A HN 0.171 8.321 8.150 -0.000 0.000 0.496 17 R N -0.069 120.361 120.500 -0.116 0.000 2.748 17 R HA 0.371 4.711 4.340 -0.000 0.000 0.283 17 R C -1.375 174.864 176.300 -0.102 0.000 1.507 17 R CA -0.139 55.900 56.100 -0.103 0.000 1.666 17 R CB 0.007 30.263 30.300 -0.073 0.000 1.237 17 R HN 0.491 8.761 8.270 -0.000 0.000 0.633 18 I N 1.747 122.244 120.570 -0.123 0.000 2.371 18 I HA 0.179 4.349 4.170 -0.000 0.000 0.290 18 I C 0.251 176.283 176.117 -0.142 0.000 1.028 18 I CA -1.192 60.050 61.300 -0.097 0.000 1.345 18 I CB 0.590 38.559 38.000 -0.052 0.000 1.407 18 I HN 0.238 8.448 8.210 -0.000 0.000 0.501 19 I N 7.357 127.837 120.570 -0.149 0.000 2.471 19 I HA 0.248 4.418 4.170 -0.000 0.000 0.286 19 I C 0.566 176.482 176.117 -0.335 0.000 1.079 19 I CA -0.024 61.127 61.300 -0.248 0.000 1.398 19 I CB -0.118 37.761 38.000 -0.202 0.000 1.403 19 I HN 0.440 8.650 8.210 -0.000 0.000 0.530 20 R N 5.178 125.354 120.500 -0.540 0.000 2.888 20 R HA 0.508 4.848 4.340 -0.000 0.000 0.264 20 R C -1.316 174.757 176.300 -0.379 0.000 1.045 20 R CA -0.911 54.910 56.100 -0.466 0.000 0.962 20 R CB 1.657 31.653 30.300 -0.507 0.000 1.210 20 R HN 0.287 8.557 8.270 -0.000 0.000 0.479 21 Y N 0.660 121.151 120.300 0.320 0.000 2.420 21 Y HA 0.512 5.061 4.550 -0.001 0.000 0.334 21 Y C 0.101 176.468 175.900 0.778 0.000 1.094 21 Y CA -0.827 57.560 58.100 0.478 0.000 1.126 21 Y CB 1.306 39.943 38.460 0.295 0.000 1.217 21 Y HN 0.452 8.732 8.280 -0.000 0.000 0.462 22 F N 0.903 121.234 119.950 0.636 0.000 2.561 22 F HA 0.493 5.021 4.527 0.001 0.000 0.313 22 F C -1.529 174.484 175.800 0.356 0.000 1.126 22 F CA -2.003 56.269 58.000 0.453 0.000 0.918 22 F CB 0.432 39.478 39.000 0.076 0.000 1.199 22 F HN 0.447 8.747 8.300 -0.000 0.000 0.444 23 Y N 4.164 124.538 120.300 0.123 0.000 2.442 23 Y HA 0.270 4.820 4.550 -0.000 0.000 0.330 23 Y C -0.160 175.632 175.900 -0.180 0.000 1.129 23 Y CA 0.097 58.133 58.100 -0.107 0.000 1.365 23 Y CB 0.457 38.912 38.460 -0.008 0.000 1.233 23 Y HN 0.812 9.092 8.280 -0.000 0.000 0.529 24 N N 5.312 123.449 118.700 -0.938 0.000 2.589 24 N HA 0.238 4.978 4.740 -0.000 0.000 0.232 24 N C 0.424 175.478 175.510 -0.761 0.000 1.015 24 N CA 0.439 53.133 53.050 -0.595 0.000 0.931 24 N CB 1.021 39.242 38.487 -0.444 0.000 1.150 24 N HN 0.913 9.293 8.380 -0.000 0.000 0.512 25 A N 4.546 127.098 122.820 -0.447 0.000 1.892 25 A HA -0.212 4.107 4.320 -0.000 0.000 0.218 25 A C 2.037 179.546 177.584 -0.125 0.000 1.188 25 A CA 1.524 53.466 52.037 -0.158 0.000 0.631 25 A CB -0.360 18.715 19.000 0.124 0.000 0.822 25 A HN 0.736 8.886 8.150 -0.000 0.000 0.447 26 K N -0.792 119.558 120.400 -0.083 0.000 2.044 26 K HA -0.171 4.149 4.320 -0.000 0.000 0.210 26 K C 2.096 178.653 176.600 -0.072 0.000 1.049 26 K CA 1.514 57.773 56.287 -0.046 0.000 0.927 26 K CB -0.301 32.188 32.500 -0.018 0.000 0.713 26 K HN 0.491 8.741 8.250 -0.000 0.000 0.443 27 A N -0.180 122.561 122.820 -0.131 0.000 2.132 27 A HA 0.182 4.502 4.320 -0.000 0.000 0.213 27 A C 1.353 178.848 177.584 -0.149 0.000 1.154 27 A CA 0.820 52.780 52.037 -0.128 0.000 0.753 27 A CB -0.118 18.796 19.000 -0.144 0.000 0.826 27 A HN 0.425 8.575 8.150 -0.000 0.000 0.469 28 G N -0.716 107.957 108.800 -0.213 0.000 2.221 28 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.265 28 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.265 28 G C -0.019 174.792 174.900 -0.147 0.000 1.041 28 G CA 0.850 45.875 45.100 -0.126 0.000 0.807 28 G HN 1.814 10.104 8.290 -0.000 0.000 0.502 29 L N -4.107 116.892 121.223 -0.373 0.000 2.869 29 L HA 0.750 5.089 4.340 -0.000 0.000 0.265 29 L C -0.129 176.535 176.870 -0.343 0.000 1.011 29 L CA -1.496 53.212 54.840 -0.220 0.000 0.913 29 L CB 0.691 42.677 42.059 -0.121 0.000 1.490 29 L HN 0.105 8.335 8.230 -0.000 0.000 0.410 30 c N 1.108 119.617 118.600 -0.151 0.000 2.536 30 c HA 0.659 5.228 4.570 -0.000 0.000 0.396 30 c C 0.085 174.095 174.090 -0.134 0.000 1.279 30 c CA -0.020 56.211 56.329 -0.163 0.000 2.148 30 c CB 0.541 43.039 42.510 -0.019 0.000 2.584 30 c HN 0.799 9.029 8.230 -0.000 0.000 0.579 31 Q N 0.294 119.941 119.800 -0.254 0.000 2.484 31 Q HA 0.556 4.896 4.340 -0.000 0.000 0.285 31 Q C -0.405 175.762 176.000 0.280 0.000 1.097 31 Q CA -0.568 55.216 55.803 -0.031 0.000 0.802 31 Q CB 1.904 30.559 28.738 -0.139 0.000 1.444 31 Q HN 0.804 9.074 8.270 -0.000 0.000 0.429 32 T N -1.238 113.499 114.554 0.305 0.000 2.913 32 T HA 0.697 5.047 4.350 -0.000 0.000 0.287 32 T C -0.449 174.525 174.700 0.457 0.000 1.008 32 T CA -0.442 61.782 62.100 0.206 0.000 1.067 32 T CB 0.341 69.195 68.868 -0.025 0.000 0.996 32 T HN 0.488 8.728 8.240 -0.000 0.000 0.513 33 F N -0.533 119.489 119.950 0.120 0.000 2.685 33 F HA 0.739 5.265 4.527 -0.001 0.000 0.315 33 F C -1.733 174.073 175.800 0.010 0.000 1.126 33 F CA -1.766 56.261 58.000 0.046 0.000 0.950 33 F CB 0.817 39.782 39.000 -0.057 0.000 1.360 33 F HN 0.442 8.742 8.300 -0.000 0.000 0.469 34 V N 2.849 122.744 119.914 -0.031 0.000 2.383 34 V HA 0.239 4.359 4.120 -0.000 0.000 0.275 34 V C -1.026 174.991 176.094 -0.128 0.000 1.036 34 V CA -0.522 61.688 62.300 -0.149 0.000 0.889 34 V CB 0.636 32.428 31.823 -0.051 0.000 0.985 34 V HN 0.746 8.936 8.190 -0.000 0.000 0.459 35 Y N 3.465 123.519 120.300 -0.411 0.000 2.342 35 Y HA 0.612 5.161 4.550 -0.000 0.000 0.334 35 Y C 1.195 177.009 175.900 -0.143 0.000 1.067 35 Y CA -0.816 57.129 58.100 -0.258 0.000 1.128 35 Y CB 1.938 40.194 38.460 -0.341 0.000 1.200 35 Y HN 0.612 8.892 8.280 -0.000 0.000 0.464 36 G N 2.013 110.460 108.800 -0.588 0.000 2.534 36 G HA2 0.240 4.200 3.960 -0.000 0.000 0.217 36 G HA3 0.240 4.200 3.960 -0.000 0.000 0.217 36 G C 1.068 175.546 174.900 -0.704 0.000 1.128 36 G CA 0.467 45.241 45.100 -0.543 0.000 0.784 36 G HN 1.674 9.964 8.290 -0.000 0.000 0.542 37 G N -1.860 106.130 108.800 -1.350 0.000 2.213 37 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.226 37 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.226 37 G C 0.400 175.044 174.900 -0.428 0.000 0.992 37 G CA 0.464 45.123 45.100 -0.735 0.000 0.632 37 G HN 1.632 9.922 8.290 -0.000 0.000 0.511 38 c N -2.356 116.011 118.600 -0.388 0.000 3.241 38 c HA 0.836 5.405 4.570 -0.000 0.000 0.312 38 c C 0.869 175.095 174.090 0.228 0.000 1.350 38 c CA -0.063 56.281 56.329 0.025 0.000 1.415 38 c CB 1.375 43.877 42.510 -0.012 0.000 1.770 38 c HN 1.134 9.364 8.230 -0.000 0.000 0.466 39 R N -0.027 120.617 120.500 0.240 0.000 3.525 39 R HA -0.123 4.217 4.340 -0.000 0.000 0.276 39 R C 0.584 177.107 176.300 0.372 0.000 1.116 39 R CA 0.816 57.069 56.100 0.255 0.000 0.745 39 R CB -2.037 28.411 30.300 0.246 0.000 1.185 39 R HN 1.488 9.758 8.270 -0.000 0.000 0.454 40 A N 1.228 124.250 122.820 0.337 0.000 2.547 40 A HA 0.160 4.479 4.320 -0.000 0.000 0.233 40 A C 0.666 178.299 177.584 0.081 0.000 1.067 40 A CA 0.550 52.681 52.037 0.156 0.000 0.763 40 A CB 0.367 19.215 19.000 -0.253 0.000 1.007 40 A HN 0.308 8.458 8.150 -0.000 0.000 0.506 41 K N -0.030 120.407 120.400 0.061 0.000 2.168 41 K HA 0.355 4.675 4.320 -0.000 0.000 0.239 41 K C 0.867 177.370 176.600 -0.162 0.000 0.999 41 K CA -0.755 55.485 56.287 -0.079 0.000 0.900 41 K CB 1.122 33.565 32.500 -0.095 0.000 1.111 41 K HN 0.649 8.899 8.250 -0.000 0.000 0.452 42 R N 0.472 120.820 120.500 -0.253 0.000 2.235 42 R HA -0.046 4.294 4.340 -0.000 0.000 0.213 42 R C 0.548 176.675 176.300 -0.290 0.000 1.059 42 R CA 0.475 56.261 56.100 -0.524 0.000 0.997 42 R CB -0.098 29.500 30.300 -1.169 0.000 0.884 42 R HN 0.347 8.617 8.270 -0.000 0.000 0.462 43 N N 1.923 120.678 118.700 0.092 0.000 3.050 43 N HA -0.041 4.699 4.740 -0.000 0.000 0.289 43 N C -1.418 174.185 175.510 0.154 0.000 1.209 43 N CA 0.135 53.372 53.050 0.312 0.000 1.154 43 N CB -0.225 38.501 38.487 0.397 0.000 1.444 43 N HN 0.057 8.437 8.380 -0.000 0.000 0.529 44 N N 2.432 120.995 118.700 -0.229 0.000 2.655 44 N HA 0.173 4.912 4.740 -0.000 0.000 0.277 44 N C -2.044 173.210 175.510 -0.428 0.000 1.177 44 N CA -0.290 52.729 53.050 -0.053 0.000 0.882 44 N CB -0.012 38.416 38.487 -0.097 0.000 1.481 44 N HN -0.026 8.354 8.380 -0.000 0.000 0.547 45 F N 2.097 122.210 119.950 0.271 0.000 2.507 45 F HA 0.444 4.971 4.527 0.001 0.000 0.325 45 F C 1.656 177.604 175.800 0.246 0.000 1.116 45 F CA -0.856 57.282 58.000 0.229 0.000 0.930 45 F CB 2.365 41.520 39.000 0.259 0.000 1.146 45 F HN 0.375 8.675 8.300 -0.000 0.000 0.447 46 K N 0.901 121.484 120.400 0.304 0.000 2.148 46 K HA -0.053 4.267 4.320 -0.000 0.000 0.204 46 K C 0.538 177.352 176.600 0.355 0.000 1.050 46 K CA 0.848 57.285 56.287 0.251 0.000 0.942 46 K CB 0.176 32.767 32.500 0.151 0.000 0.724 46 K HN 0.494 8.744 8.250 -0.000 0.000 0.446 47 S N -1.315 114.583 115.700 0.330 0.000 2.473 47 S HA 0.493 4.962 4.470 -0.000 0.000 0.307 47 S C 0.370 174.952 174.600 -0.030 0.000 1.094 47 S CA -0.453 57.846 58.200 0.165 0.000 1.070 47 S CB 1.837 65.094 63.200 0.096 0.000 1.019 47 S HN 0.248 8.558 8.310 -0.000 0.000 0.480 48 A N 3.485 126.022 122.820 -0.472 0.000 2.014 48 A HA 0.049 4.369 4.320 -0.000 0.000 0.218 48 A C 1.875 179.239 177.584 -0.367 0.000 1.163 48 A CA 1.371 52.961 52.037 -0.746 0.000 0.652 48 A CB -0.781 17.500 19.000 -1.200 0.000 0.808 48 A HN 0.986 9.136 8.150 -0.000 0.000 0.449 49 E N 0.355 120.411 120.200 -0.241 0.000 2.049 49 E HA -0.291 4.059 4.350 -0.000 0.000 0.198 49 E C 1.195 177.689 176.600 -0.178 0.000 1.007 49 E CA 1.734 58.036 56.400 -0.163 0.000 0.809 49 E CB -0.203 29.440 29.700 -0.096 0.000 0.749 49 E HN 0.524 8.884 8.360 -0.000 0.000 0.450 50 D N 0.180 120.494 120.400 -0.143 0.000 2.149 50 D HA -0.178 4.462 4.640 -0.000 0.000 0.198 50 D C 2.021 178.001 176.300 -0.533 0.000 0.990 50 D CA 1.167 55.077 54.000 -0.150 0.000 0.839 50 D CB -0.780 40.075 40.800 0.091 0.000 0.948 50 D HN 0.276 8.646 8.370 -0.000 0.000 0.460 51 c N 0.139 118.309 118.600 -0.716 0.000 2.446 51 c HA -0.077 4.493 4.570 -0.000 0.000 0.277 51 c C 2.442 176.162 174.090 -0.617 0.000 1.275 51 c CA 0.484 56.088 56.329 -1.208 0.000 1.727 51 c CB -0.761 41.447 42.510 -0.503 0.000 2.010 51 c HN 0.175 8.405 8.230 -0.000 0.000 0.486 52 M N 0.520 119.910 119.600 -0.350 0.000 2.123 52 M HA 0.041 4.521 4.480 -0.000 0.000 0.263 52 M C 2.291 178.456 176.300 -0.225 0.000 1.069 52 M CA 1.444 56.616 55.300 -0.214 0.000 1.133 52 M CB -1.540 30.974 32.600 -0.143 0.000 1.356 52 M HN 0.459 8.749 8.290 -0.000 0.000 0.415 53 R N -0.858 119.519 120.500 -0.205 0.000 2.091 53 R HA -0.140 4.200 4.340 -0.000 0.000 0.238 53 R C 1.857 178.056 176.300 -0.169 0.000 1.136 53 R CA 2.206 58.214 56.100 -0.155 0.000 0.959 53 R CB -0.326 29.907 30.300 -0.111 0.000 0.856 53 R HN 0.309 8.579 8.270 -0.000 0.000 0.437 54 T N -1.342 113.083 114.554 -0.215 0.000 2.942 54 T HA -0.052 4.298 4.350 -0.000 0.000 0.265 54 T C 1.446 176.002 174.700 -0.240 0.000 1.062 54 T CA 1.210 63.224 62.100 -0.144 0.000 1.139 54 T CB 0.056 68.925 68.868 0.002 0.000 0.883 54 T HN 0.388 8.628 8.240 -0.000 0.000 0.468 55 c N 0.207 118.577 118.600 -0.384 0.000 3.545 55 c HA 0.504 5.074 4.570 -0.000 0.000 0.368 55 c C 1.716 175.227 174.090 -0.966 0.000 1.400 55 c CA -0.939 55.026 56.329 -0.607 0.000 1.848 55 c CB -0.460 41.756 42.510 -0.490 0.000 2.576 55 c HN 0.574 8.804 8.230 -0.000 0.000 0.683 56 G N 0.000 108.460 108.800 -0.566 0.000 0.000 56 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 56 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 56 G CA 0.000 44.895 45.100 -0.341 0.000 0.000 56 G HN 0.000 8.290 8.290 -0.000 0.000 0.000