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 1t8o_1_D DATA FIRST_RESID 1 DATA SEQUENCE RPDFcLEPPY TGPcWARIIR YFYNAKAGLc QTFVYGGcRA KRNNFKSAED DATA SEQUENCE cLRTcGGA 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 0.000 176.159 176.300 -0.235 0.000 0.893 1 R CA 0.000 55.983 56.100 -0.195 0.000 0.921 1 R CB 0.000 30.150 30.300 -0.250 0.000 0.687 2 P HA 0.157 4.577 4.420 -0.000 0.000 0.269 2 P C 0.191 177.221 177.300 -0.450 0.000 1.209 2 P CA -0.194 62.621 63.100 -0.476 0.000 0.776 2 P CB 0.598 31.717 31.700 -0.968 0.000 0.876 3 D N 0.741 121.006 120.400 -0.225 0.000 2.218 3 D HA -0.116 4.528 4.640 0.006 0.000 0.204 3 D C 1.523 177.800 176.300 -0.038 0.000 0.976 3 D CA 0.963 54.905 54.000 -0.096 0.000 0.853 3 D CB -0.431 40.363 40.800 -0.011 0.000 0.939 3 D HN 0.498 8.868 8.370 -0.000 0.000 0.481 4 F N -0.032 119.943 119.950 0.041 0.000 2.408 4 F HA -0.089 4.440 4.527 0.004 0.000 0.300 4 F C 1.922 177.785 175.800 0.105 0.000 1.090 4 F CA -0.129 57.900 58.000 0.049 0.000 1.427 4 F CB -1.428 37.588 39.000 0.026 0.000 1.070 4 F HN -0.071 8.229 8.300 -0.000 0.000 0.549 5 c N 1.243 119.803 118.600 -0.066 0.000 2.437 5 c HA 0.031 4.604 4.570 0.006 0.000 0.283 5 c C 2.546 176.800 174.090 0.273 0.000 1.424 5 c CA 0.493 56.904 56.329 0.136 0.000 1.782 5 c CB -1.535 40.891 42.510 -0.140 0.000 1.833 5 c HN 0.587 8.817 8.230 -0.000 0.000 0.532 6 L N 0.043 121.365 121.223 0.166 0.000 2.592 6 L HA 0.139 4.482 4.340 0.006 0.000 0.227 6 L C 0.639 177.592 176.870 0.139 0.000 1.127 6 L CA 0.411 55.346 54.840 0.158 0.000 0.884 6 L CB -0.383 41.731 42.059 0.091 0.000 1.065 6 L HN 0.279 8.509 8.230 -0.000 0.000 0.457 7 E N 2.138 122.432 120.200 0.157 0.000 2.331 7 E HA 0.254 4.607 4.350 0.006 0.000 0.272 7 E C -2.102 174.543 176.600 0.074 0.000 1.036 7 E CA -2.008 54.453 56.400 0.101 0.000 0.864 7 E CB 0.677 30.433 29.700 0.092 0.000 1.035 7 E HN -0.042 8.318 8.360 -0.000 0.000 0.408 8 P HA 0.126 4.546 4.420 -0.000 0.000 0.272 8 P C -2.405 174.727 177.300 -0.280 0.000 1.230 8 P CA -1.158 61.870 63.100 -0.120 0.000 0.788 8 P CB -0.416 31.227 31.700 -0.095 0.000 0.949 9 P HA 0.005 4.425 4.420 -0.000 0.000 0.266 9 P C -1.188 175.832 177.300 -0.468 0.000 1.195 9 P CA 0.410 62.877 63.100 -1.055 0.000 0.768 9 P CB 0.180 30.626 31.700 -2.091 0.000 0.838 10 Y N 1.621 121.690 120.300 -0.386 0.000 2.338 10 Y HA 0.249 4.802 4.550 0.004 0.000 0.328 10 Y C 1.201 177.256 175.900 0.258 0.000 0.965 10 Y CA -0.134 57.942 58.100 -0.041 0.000 1.208 10 Y CB 1.212 39.662 38.460 -0.017 0.000 1.132 10 Y HN 0.265 8.545 8.280 -0.000 0.000 0.469 11 T N 3.835 118.308 114.554 -0.136 0.000 2.812 11 T HA 0.280 4.633 4.350 0.006 0.000 0.264 11 T C 0.736 175.249 174.700 -0.311 0.000 1.042 11 T CA 1.379 63.468 62.100 -0.017 0.000 1.140 11 T CB -0.716 68.141 68.868 -0.020 0.000 0.870 11 T HN 1.174 9.414 8.240 -0.000 0.000 0.445 12 G N 1.453 109.703 108.800 -0.917 0.000 2.757 12 G HA2 -0.116 3.848 3.960 0.006 0.000 0.638 12 G HA3 -0.116 3.848 3.960 0.006 0.000 0.638 12 G C -2.035 172.657 174.900 -0.347 0.000 1.344 12 G CA -0.269 44.396 45.100 -0.724 0.000 0.855 12 G HN 0.162 8.452 8.290 -0.000 0.000 0.537 13 P HA 0.165 4.585 4.420 -0.000 0.000 0.235 13 P C 1.030 178.023 177.300 -0.513 0.000 1.177 13 P CA 0.693 63.609 63.100 -0.307 0.000 0.785 13 P CB 0.117 31.680 31.700 -0.229 0.000 0.885 14 c N 0.316 118.681 118.600 -0.393 0.000 2.657 14 c HA 0.109 4.682 4.570 0.006 0.000 0.404 14 c C 1.257 175.182 174.090 -0.274 0.000 1.291 14 c CA -0.418 55.673 56.329 -0.397 0.000 2.218 14 c CB -0.788 41.554 42.510 -0.280 0.000 2.687 14 c HN 0.369 8.599 8.230 -0.000 0.000 0.634 15 W N 1.660 122.885 121.300 -0.124 0.000 3.086 15 W HA 0.440 5.102 4.660 0.004 0.000 0.436 15 W C 0.616 177.065 176.519 -0.116 0.000 0.939 15 W CA -0.546 56.733 57.345 -0.111 0.000 2.108 15 W CB -1.108 28.306 29.460 -0.077 0.000 1.093 15 W HN 0.805 8.985 8.180 -0.000 0.000 0.783 16 A N 0.979 123.814 122.820 0.025 0.000 2.246 16 A HA 0.673 4.997 4.320 0.006 0.000 0.291 16 A C 0.379 177.933 177.584 -0.051 0.000 1.103 16 A CA -0.544 51.472 52.037 -0.035 0.000 0.844 16 A CB 0.752 19.687 19.000 -0.108 0.000 1.136 16 A HN 0.239 8.389 8.150 -0.000 0.000 0.500 17 R N 0.780 121.248 120.500 -0.053 0.000 2.629 17 R HA 0.455 4.798 4.340 0.006 0.000 0.277 17 R C -1.716 174.548 176.300 -0.061 0.000 1.637 17 R CA -0.112 55.956 56.100 -0.052 0.000 1.663 17 R CB -0.080 30.200 30.300 -0.034 0.000 1.228 17 R HN 0.669 8.939 8.270 -0.000 0.000 0.632 18 I N 4.078 124.599 120.570 -0.082 0.000 2.336 18 I HA 0.297 4.471 4.170 0.006 0.000 0.292 18 I C 0.433 176.490 176.117 -0.100 0.000 0.991 18 I CA -0.831 60.437 61.300 -0.054 0.000 1.227 18 I CB 1.879 39.877 38.000 -0.004 0.000 1.366 18 I HN 0.326 8.536 8.210 -0.000 0.000 0.466 19 I N 6.967 127.478 120.570 -0.099 0.000 2.452 19 I HA 0.212 4.386 4.170 0.006 0.000 0.287 19 I C 0.335 176.327 176.117 -0.209 0.000 1.079 19 I CA -0.011 61.181 61.300 -0.180 0.000 1.387 19 I CB 0.022 37.943 38.000 -0.131 0.000 1.404 19 I HN 0.504 8.714 8.210 -0.000 0.000 0.522 20 R N 5.003 125.258 120.500 -0.409 0.000 2.869 20 R HA 0.552 4.896 4.340 0.006 0.000 0.263 20 R C -1.481 174.737 176.300 -0.137 0.000 1.066 20 R CA -1.132 54.821 56.100 -0.245 0.000 0.960 20 R CB 1.756 31.830 30.300 -0.377 0.000 1.221 20 R HN 0.309 8.579 8.270 -0.000 0.000 0.474 21 Y N 0.525 121.056 120.300 0.384 0.000 2.468 21 Y HA 0.536 5.089 4.550 0.006 0.000 0.342 21 Y C 0.064 176.445 175.900 0.800 0.000 1.021 21 Y CA -0.820 57.599 58.100 0.532 0.000 1.079 21 Y CB 1.430 40.080 38.460 0.316 0.000 1.226 21 Y HN 0.476 8.756 8.280 -0.000 0.000 0.460 22 F N 0.398 120.710 119.950 0.604 0.000 2.599 22 F HA 0.586 5.115 4.527 0.003 0.000 0.311 22 F C -1.808 174.201 175.800 0.349 0.000 1.076 22 F CA -2.008 56.251 58.000 0.431 0.000 0.937 22 F CB 0.849 39.858 39.000 0.015 0.000 1.282 22 F HN 0.405 8.705 8.300 -0.000 0.000 0.460 23 Y N 3.222 123.616 120.300 0.157 0.000 2.336 23 Y HA 0.378 4.933 4.550 0.009 0.000 0.335 23 Y C -0.428 175.423 175.900 -0.082 0.000 1.046 23 Y CA -0.478 57.588 58.100 -0.057 0.000 1.198 23 Y CB 0.597 39.090 38.460 0.055 0.000 1.182 23 Y HN 0.783 9.063 8.280 -0.000 0.000 0.502 24 N N 4.952 123.123 118.700 -0.881 0.000 2.546 24 N HA 0.251 4.995 4.740 0.006 0.000 0.238 24 N C 0.340 175.394 175.510 -0.761 0.000 0.984 24 N CA 0.380 53.103 53.050 -0.545 0.000 0.935 24 N CB 1.216 39.444 38.487 -0.432 0.000 1.122 24 N HN 0.888 9.268 8.380 -0.000 0.000 0.510 25 A N 4.302 126.843 122.820 -0.465 0.000 1.978 25 A HA -0.157 4.166 4.320 0.006 0.000 0.220 25 A C 1.924 179.425 177.584 -0.138 0.000 1.170 25 A CA 1.365 53.269 52.037 -0.221 0.000 0.636 25 A CB -0.190 18.860 19.000 0.085 0.000 0.810 25 A HN 0.731 8.881 8.150 -0.000 0.000 0.448 26 K N -0.591 119.744 120.400 -0.107 0.000 2.097 26 K HA -0.025 4.298 4.320 0.006 0.000 0.206 26 K C 2.018 178.570 176.600 -0.080 0.000 1.049 26 K CA 1.194 57.445 56.287 -0.059 0.000 0.933 26 K CB -0.201 32.282 32.500 -0.027 0.000 0.717 26 K HN 0.459 8.709 8.250 -0.000 0.000 0.442 27 A N -0.027 122.707 122.820 -0.144 0.000 2.115 27 A HA 0.248 4.572 4.320 0.006 0.000 0.211 27 A C 1.468 178.970 177.584 -0.136 0.000 1.169 27 A CA 0.749 52.710 52.037 -0.126 0.000 0.787 27 A CB 0.076 18.995 19.000 -0.135 0.000 0.858 27 A HN 0.359 8.509 8.150 -0.000 0.000 0.474 28 G N -1.216 107.451 108.800 -0.222 0.000 2.136 28 G HA2 -0.079 3.885 3.960 0.006 0.000 0.242 28 G HA3 -0.079 3.885 3.960 0.006 0.000 0.242 28 G C -0.105 174.763 174.900 -0.054 0.000 0.989 28 G CA 0.731 45.774 45.100 -0.095 0.000 0.682 28 G HN 1.529 9.819 8.290 -0.000 0.000 0.522 29 L N -3.738 117.335 121.223 -0.251 0.000 2.491 29 L HA 0.891 5.235 4.340 0.006 0.000 0.254 29 L C 0.187 176.925 176.870 -0.220 0.000 1.048 29 L CA -1.943 52.834 54.840 -0.104 0.000 0.855 29 L CB 0.430 42.449 42.059 -0.066 0.000 1.466 29 L HN 0.109 8.339 8.230 -0.000 0.000 0.409 30 c N 0.531 119.097 118.600 -0.057 0.000 2.463 30 c HA 0.737 5.311 4.570 0.006 0.000 0.380 30 c C 0.145 174.179 174.090 -0.093 0.000 1.264 30 c CA -0.124 56.159 56.329 -0.078 0.000 2.161 30 c CB 0.435 42.982 42.510 0.061 0.000 2.515 30 c HN 0.783 9.013 8.230 -0.000 0.000 0.565 31 Q N 0.516 120.136 119.800 -0.300 0.000 2.458 31 Q HA 0.568 4.912 4.340 0.006 0.000 0.282 31 Q C -0.328 175.717 176.000 0.076 0.000 1.106 31 Q CA -0.525 55.188 55.803 -0.151 0.000 0.814 31 Q CB 1.986 30.551 28.738 -0.288 0.000 1.425 31 Q HN 0.809 9.079 8.270 -0.000 0.000 0.437 32 T N -1.204 113.409 114.554 0.097 0.000 2.918 32 T HA 0.723 5.077 4.350 0.006 0.000 0.283 32 T C -0.449 174.484 174.700 0.387 0.000 1.001 32 T CA -0.490 61.617 62.100 0.012 0.000 1.041 32 T CB 0.417 69.164 68.868 -0.202 0.000 1.028 32 T HN 0.505 8.745 8.240 -0.000 0.000 0.511 33 F N -1.091 118.912 119.950 0.089 0.000 2.741 33 F HA 0.696 5.227 4.527 0.007 0.000 0.313 33 F C -1.866 173.960 175.800 0.043 0.000 1.153 33 F CA -1.769 56.282 58.000 0.085 0.000 0.931 33 F CB 0.714 39.741 39.000 0.045 0.000 1.335 33 F HN 0.449 8.749 8.300 -0.000 0.000 0.460 34 V N 2.934 122.831 119.914 -0.028 0.000 2.383 34 V HA 0.243 4.366 4.120 0.006 0.000 0.275 34 V C -1.032 174.975 176.094 -0.146 0.000 1.036 34 V CA -0.487 61.725 62.300 -0.148 0.000 0.889 34 V CB 0.669 32.480 31.823 -0.021 0.000 0.985 34 V HN 0.747 8.937 8.190 -0.000 0.000 0.459 35 Y N 3.569 123.607 120.300 -0.436 0.000 2.342 35 Y HA 0.609 5.161 4.550 0.004 0.000 0.334 35 Y C 1.175 177.003 175.900 -0.121 0.000 1.067 35 Y CA -0.920 57.023 58.100 -0.263 0.000 1.128 35 Y CB 1.902 40.155 38.460 -0.345 0.000 1.200 35 Y HN 0.612 8.892 8.280 -0.000 0.000 0.464 36 G N 2.159 110.673 108.800 -0.477 0.000 2.598 36 G HA2 0.254 4.217 3.960 0.006 0.000 0.215 36 G HA3 0.254 4.217 3.960 0.006 0.000 0.215 36 G C 1.038 175.539 174.900 -0.666 0.000 1.131 36 G CA 0.481 45.307 45.100 -0.457 0.000 0.785 36 G HN 1.663 9.953 8.290 -0.000 0.000 0.539 37 G N -1.857 106.083 108.800 -1.434 0.000 2.231 37 G HA2 -0.167 3.796 3.960 0.006 0.000 0.206 37 G HA3 -0.167 3.796 3.960 0.006 0.000 0.206 37 G C 0.373 174.976 174.900 -0.494 0.000 0.996 37 G CA 0.382 44.961 45.100 -0.869 0.000 0.645 37 G HN 1.543 9.833 8.290 -0.000 0.000 0.498 38 c N -1.910 116.442 118.600 -0.414 0.000 3.090 38 c HA 0.847 5.420 4.570 0.006 0.000 0.305 38 c C 0.826 175.040 174.090 0.206 0.000 1.292 38 c CA -0.163 56.167 56.329 0.003 0.000 1.482 38 c CB 1.449 43.923 42.510 -0.059 0.000 1.897 38 c HN 1.131 9.361 8.230 -0.000 0.000 0.469 39 R N -0.052 120.583 120.500 0.225 0.000 3.531 39 R HA -0.115 4.228 4.340 0.006 0.000 0.280 39 R C 0.448 176.959 176.300 0.352 0.000 1.130 39 R CA 0.836 57.079 56.100 0.239 0.000 0.757 39 R CB -2.072 28.369 30.300 0.235 0.000 1.218 39 R HN 1.464 9.734 8.270 -0.000 0.000 0.454 40 A N 1.341 124.349 122.820 0.314 0.000 2.531 40 A HA 0.187 4.510 4.320 0.006 0.000 0.236 40 A C 0.739 178.322 177.584 -0.002 0.000 1.062 40 A CA 0.388 52.489 52.037 0.107 0.000 0.760 40 A CB 0.393 19.191 19.000 -0.337 0.000 0.995 40 A HN 0.294 8.444 8.150 -0.000 0.000 0.501 41 K N 0.660 121.055 120.400 -0.008 0.000 2.179 41 K HA 0.272 4.595 4.320 0.006 0.000 0.238 41 K C 1.087 177.534 176.600 -0.255 0.000 1.033 41 K CA -0.656 55.542 56.287 -0.148 0.000 0.926 41 K CB 0.599 33.012 32.500 -0.145 0.000 1.151 41 K HN 0.680 8.930 8.250 -0.000 0.000 0.492 42 R N 0.503 120.774 120.500 -0.382 0.000 2.148 42 R HA -0.068 4.276 4.340 0.006 0.000 0.223 42 R C 0.697 176.612 176.300 -0.642 0.000 1.088 42 R CA 0.635 56.292 56.100 -0.738 0.000 0.985 42 R CB -0.168 29.282 30.300 -1.417 0.000 0.880 42 R HN 0.360 8.630 8.270 -0.000 0.000 0.451 43 N N 1.889 120.501 118.700 -0.146 0.000 3.245 43 N HA -0.037 4.707 4.740 0.006 0.000 0.296 43 N C -1.388 174.182 175.510 0.099 0.000 1.254 43 N CA 0.081 53.258 53.050 0.213 0.000 1.190 43 N CB -0.274 38.454 38.487 0.401 0.000 1.460 43 N HN 0.071 8.451 8.380 -0.000 0.000 0.538 44 N N 2.079 120.603 118.700 -0.293 0.000 2.572 44 N HA 0.200 4.943 4.740 0.006 0.000 0.287 44 N C -1.880 173.387 175.510 -0.405 0.000 1.136 44 N CA -0.222 52.800 53.050 -0.047 0.000 0.900 44 N CB 0.273 38.683 38.487 -0.128 0.000 1.484 44 N HN -0.052 8.328 8.380 -0.000 0.000 0.526 45 F N 1.364 121.469 119.950 0.259 0.000 2.577 45 F HA 0.499 5.029 4.527 0.004 0.000 0.318 45 F C 1.637 177.578 175.800 0.235 0.000 1.065 45 F CA -0.790 57.326 58.000 0.194 0.000 0.929 45 F CB 2.004 41.118 39.000 0.190 0.000 1.237 45 F HN 0.236 8.536 8.300 -0.000 0.000 0.468 46 K N 0.148 120.747 120.400 0.332 0.000 2.418 46 K HA 0.108 4.431 4.320 0.006 0.000 0.195 46 K C -0.016 176.753 176.600 0.281 0.000 1.035 46 K CA 0.528 56.976 56.287 0.268 0.000 1.003 46 K CB 0.213 32.806 32.500 0.154 0.000 0.793 46 K HN 0.616 8.866 8.250 -0.000 0.000 0.494 47 S N -1.871 113.918 115.700 0.148 0.000 2.564 47 S HA 0.535 5.008 4.470 0.006 0.000 0.274 47 S C 0.506 174.739 174.600 -0.612 0.000 1.124 47 S CA -0.632 57.430 58.200 -0.230 0.000 0.869 47 S CB 1.947 65.080 63.200 -0.112 0.000 1.105 47 S HN -0.008 8.302 8.310 -0.000 0.000 0.472 48 A N 1.045 123.183 122.820 -1.137 0.000 1.933 48 A HA -0.044 4.279 4.320 0.006 0.000 0.218 48 A C 1.938 179.291 177.584 -0.386 0.000 1.175 48 A CA 1.754 53.294 52.037 -0.827 0.000 0.628 48 A CB -1.020 17.609 19.000 -0.617 0.000 0.814 48 A HN 0.983 9.133 8.150 -0.000 0.000 0.444 49 E N -0.152 119.873 120.200 -0.293 0.000 2.051 49 E HA -0.245 4.108 4.350 0.006 0.000 0.192 49 E C 1.296 177.780 176.600 -0.194 0.000 0.991 49 E CA 1.433 57.719 56.400 -0.188 0.000 0.799 49 E CB -0.132 29.493 29.700 -0.125 0.000 0.748 49 E HN 0.528 8.888 8.360 -0.000 0.000 0.449 50 D N 0.133 120.430 120.400 -0.170 0.000 2.123 50 D HA -0.175 4.469 4.640 0.006 0.000 0.196 50 D C 2.005 178.011 176.300 -0.491 0.000 0.992 50 D CA 1.034 54.953 54.000 -0.135 0.000 0.833 50 D CB -0.732 40.128 40.800 0.100 0.000 0.954 50 D HN 0.248 8.618 8.370 -0.000 0.000 0.455 51 c N 0.277 118.425 118.600 -0.754 0.000 2.432 51 c HA -0.053 4.520 4.570 0.006 0.000 0.277 51 c C 2.767 176.463 174.090 -0.656 0.000 1.249 51 c CA 0.373 55.913 56.329 -1.315 0.000 1.725 51 c CB -1.218 40.933 42.510 -0.597 0.000 2.028 51 c HN 0.286 8.516 8.230 -0.000 0.000 0.477 52 L N 0.219 121.227 121.223 -0.358 0.000 2.093 52 L HA -0.077 4.266 4.340 0.006 0.000 0.208 52 L C 2.979 179.712 176.870 -0.230 0.000 1.085 52 L CA 1.461 56.166 54.840 -0.226 0.000 0.755 52 L CB -0.631 41.343 42.059 -0.140 0.000 0.904 52 L HN 0.336 8.566 8.230 -0.000 0.000 0.435 53 R N -0.993 119.376 120.500 -0.218 0.000 2.148 53 R HA -0.075 4.268 4.340 0.006 0.000 0.227 53 R C 2.030 178.243 176.300 -0.145 0.000 1.103 53 R CA 1.549 57.559 56.100 -0.149 0.000 0.983 53 R CB -0.221 30.017 30.300 -0.102 0.000 0.874 53 R HN 0.327 8.597 8.270 -0.000 0.000 0.451 54 T N -1.272 113.160 114.554 -0.203 0.000 3.033 54 T HA 0.012 4.365 4.350 0.006 0.000 0.248 54 T C 1.552 176.148 174.700 -0.172 0.000 1.040 54 T CA 0.540 62.588 62.100 -0.087 0.000 1.133 54 T CB 0.270 69.218 68.868 0.133 0.000 0.895 54 T HN 0.280 8.520 8.240 -0.000 0.000 0.465 55 c N 1.404 119.800 118.600 -0.339 0.000 3.392 55 c HA 0.483 5.056 4.570 0.006 0.000 0.301 55 c C 1.682 175.217 174.090 -0.924 0.000 1.354 55 c CA -1.409 54.580 56.329 -0.565 0.000 1.732 55 c CB -0.760 41.454 42.510 -0.494 0.000 2.269 55 c HN 0.588 8.818 8.230 -0.000 0.000 0.673 56 G N 0.275 108.731 108.800 -0.573 0.000 2.178 56 G HA2 0.356 4.319 3.960 0.006 0.000 0.244 56 G HA3 0.356 4.319 3.960 0.006 0.000 0.244 56 G C 1.149 175.857 174.900 -0.320 0.000 1.213 56 G CA 1.042 45.905 45.100 -0.394 0.000 0.912 56 G HN 1.212 9.502 8.290 -0.000 0.000 0.474 57 G N 0.877 109.575 108.800 -0.169 0.000 2.176 57 G HA2 0.112 4.076 3.960 0.006 0.000 0.253 57 G HA3 0.112 4.076 3.960 0.006 0.000 0.253 57 G C 0.888 175.749 174.900 -0.064 0.000 0.979 57 G CA 0.861 45.927 45.100 -0.057 0.000 0.641 57 G HN 1.937 10.227 8.290 -0.000 0.000 0.530 58 A N 0.000 122.689 122.820 -0.219 0.000 2.254 58 A HA 0.000 4.323 4.320 0.006 0.000 0.244 58 A CA 0.000 51.979 52.037 -0.097 0.000 0.836 58 A CB 0.000 18.858 19.000 -0.237 0.000 0.831 58 A HN 0.000 8.150 8.150 -0.000 0.000 0.486