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 2gjh_1_A DATA FIRST_RESID 2 DATA SEQUENCE ERVRISITAR TKKEAEKFAA ILIKVFAELG YNDINVTWDG DTVTVEGQLE DATA SEQUENCE GGSLEHH 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 2 E HA 0.000 4.404 4.350 0.089 0.000 0.291 2 E C 0.000 176.667 176.600 0.111 0.000 1.382 2 E CA 0.000 56.443 56.400 0.072 0.000 0.976 2 E CB 0.000 29.722 29.700 0.037 0.000 0.812 3 R N 1.912 122.465 120.500 0.089 0.000 2.221 3 R HA 0.249 4.759 4.340 0.101 -0.110 0.327 3 R C -0.844 175.521 176.300 0.108 0.000 1.033 3 R CA -0.448 55.705 56.100 0.088 0.000 0.887 3 R CB 0.468 30.792 30.300 0.040 0.000 1.057 3 R HN -0.356 7.954 8.270 0.066 0.000 0.455 4 V N 7.903 127.896 119.914 0.131 0.000 2.384 4 V HA 0.216 4.403 4.120 0.112 0.000 0.287 4 V C -2.008 174.112 176.094 0.043 0.000 1.020 4 V CA -0.601 61.770 62.300 0.118 0.000 0.850 4 V CB 1.999 33.931 31.823 0.181 0.000 0.987 4 V HN 0.258 8.536 8.190 0.147 0.000 0.436 5 R N 7.575 128.115 120.500 0.068 0.000 2.575 5 R HA 0.824 5.357 4.340 0.009 -0.188 0.293 5 R C -1.168 175.188 176.300 0.092 0.000 0.983 5 R CA -1.190 54.939 56.100 0.048 0.000 0.887 5 R CB 3.142 33.453 30.300 0.020 0.000 1.184 5 R HN 0.292 8.608 8.270 0.077 0.000 0.445 6 I N 7.351 127.994 120.570 0.122 0.000 2.466 6 I HA 0.327 4.543 4.170 0.076 0.000 0.289 6 I C -1.652 174.510 176.117 0.076 0.000 1.026 6 I CA -0.731 60.635 61.300 0.110 0.000 1.078 6 I CB 3.371 41.467 38.000 0.159 0.000 1.249 6 I HN 0.714 8.995 8.210 0.119 0.000 0.429 7 S N 6.820 122.545 115.700 0.041 0.000 2.456 7 S HA 0.538 5.167 4.470 0.040 -0.135 0.316 7 S C -0.785 173.813 174.600 -0.004 0.000 1.089 7 S CA -0.774 57.441 58.200 0.026 0.000 1.101 7 S CB 1.013 64.224 63.200 0.019 0.000 0.995 7 S HN 0.341 8.670 8.310 0.032 0.000 0.468 8 I N 1.652 122.214 120.570 -0.014 0.000 2.441 8 I HA 0.441 4.547 4.170 -0.107 0.000 0.295 8 I C -1.195 174.876 176.117 -0.077 0.000 0.994 8 I CA -1.355 59.896 61.300 -0.082 0.000 1.144 8 I CB 2.111 40.036 38.000 -0.126 0.000 1.314 8 I HN 0.358 8.576 8.210 0.014 0.000 0.445 9 T N 6.752 121.242 114.554 -0.107 0.000 2.874 9 T HA 0.263 4.586 4.350 -0.045 0.000 0.321 9 T C -0.649 173.989 174.700 -0.104 0.000 1.075 9 T CA -1.120 60.934 62.100 -0.076 0.000 0.966 9 T CB -0.317 68.519 68.868 -0.053 0.000 1.001 9 T HN 0.189 8.346 8.240 -0.139 0.000 0.476 10 A N 5.980 128.752 122.820 -0.080 0.000 2.313 10 A HA 0.292 4.556 4.320 -0.094 0.000 0.323 10 A C -1.012 176.554 177.584 -0.029 0.000 1.133 10 A CA -1.449 50.547 52.037 -0.068 0.000 0.847 10 A CB 1.958 20.930 19.000 -0.047 0.000 1.308 10 A HN 0.180 8.297 8.150 -0.054 0.000 0.475 11 R N -1.009 119.482 120.500 -0.015 0.000 2.062 11 R HA -0.125 4.209 4.340 -0.010 0.000 0.231 11 R C 0.466 176.763 176.300 -0.006 0.000 1.136 11 R CA 1.896 57.992 56.100 -0.007 0.000 0.948 11 R CB 0.298 30.598 30.300 0.000 0.000 0.845 11 R HN 0.560 8.824 8.270 -0.011 0.000 0.430 12 T N -3.541 111.012 114.554 -0.002 0.000 2.942 12 T HA 0.187 4.526 4.350 -0.017 0.000 0.289 12 T C 0.278 174.969 174.700 -0.015 0.000 1.044 12 T CA -2.693 59.400 62.100 -0.011 0.000 1.023 12 T CB 1.428 70.291 68.868 -0.008 0.000 1.123 12 T HN -0.588 7.657 8.240 0.007 0.000 0.512 13 K N 4.368 124.743 120.400 -0.041 0.000 2.063 13 K HA -0.317 3.968 4.320 -0.058 0.000 0.208 13 K C 1.778 178.358 176.600 -0.032 0.000 1.048 13 K CA 3.095 59.344 56.287 -0.063 0.000 0.928 13 K CB -0.310 32.113 32.500 -0.128 0.000 0.713 13 K HN 0.554 8.774 8.250 -0.050 0.000 0.442 14 K N -1.116 119.271 120.400 -0.023 0.000 2.103 14 K HA -0.294 4.018 4.320 -0.013 0.000 0.207 14 K C 2.370 178.991 176.600 0.035 0.000 1.048 14 K CA 3.403 59.688 56.287 -0.004 0.000 0.930 14 K CB -0.326 32.169 32.500 -0.007 0.000 0.716 14 K HN -0.474 7.751 8.250 -0.030 0.008 0.444 15 E N -1.132 119.099 120.200 0.053 0.000 2.028 15 E HA -0.293 4.135 4.350 0.130 0.000 0.191 15 E C 2.090 178.815 176.600 0.207 0.000 0.988 15 E CA 3.011 59.484 56.400 0.122 0.000 0.799 15 E CB -0.087 29.670 29.700 0.095 0.000 0.755 15 E HN -0.740 7.519 8.360 0.030 0.118 0.447 16 A N -0.911 121.980 122.820 0.118 0.000 1.902 16 A HA -0.269 4.128 4.320 0.129 0.000 0.217 16 A C 2.176 179.857 177.584 0.161 0.000 1.181 16 A CA 3.130 55.240 52.037 0.121 0.000 0.623 16 A CB -0.879 18.145 19.000 0.039 0.000 0.818 16 A HN -0.379 7.807 8.150 0.060 0.000 0.443 17 E N -1.656 118.599 120.200 0.091 0.000 2.118 17 E HA -0.396 3.994 4.350 0.067 0.000 0.195 17 E C 2.548 179.196 176.600 0.080 0.000 0.992 17 E CA 3.290 59.730 56.400 0.066 0.000 0.804 17 E CB -0.198 29.511 29.700 0.016 0.000 0.741 17 E HN 0.094 8.489 8.360 0.058 0.000 0.458 18 K N -2.611 117.839 120.400 0.083 0.000 2.152 18 K HA -0.254 4.052 4.320 -0.022 0.000 0.206 18 K C 2.730 179.301 176.600 -0.048 0.000 1.048 18 K CA 2.804 59.091 56.287 0.001 0.000 0.933 18 K CB -0.261 32.217 32.500 -0.036 0.000 0.721 18 K HN -0.502 7.714 8.250 0.102 0.096 0.447 19 F N -0.944 119.009 119.950 0.005 0.000 2.270 19 F HA -0.193 4.335 4.527 0.002 0.000 0.295 19 F C 1.187 176.999 175.800 0.021 0.000 1.087 19 F CA 2.957 60.962 58.000 0.008 0.000 1.365 19 F CB 0.058 39.063 39.000 0.008 0.000 1.056 19 F HN -0.630 7.763 8.300 0.382 0.135 0.506 20 A N -0.218 122.730 122.820 0.212 0.000 1.908 20 A HA -0.451 3.972 4.320 0.173 0.000 0.218 20 A C 1.622 179.272 177.584 0.110 0.000 1.181 20 A CA 3.221 55.349 52.037 0.152 0.000 0.627 20 A CB -1.234 17.839 19.000 0.121 0.000 0.818 20 A HN 0.213 8.420 8.150 0.224 0.077 0.445 21 A N -2.043 120.818 122.820 0.069 0.000 1.917 21 A HA -0.337 4.013 4.320 0.050 0.000 0.219 21 A C 2.102 179.706 177.584 0.033 0.000 1.182 21 A CA 3.151 55.212 52.037 0.040 0.000 0.633 21 A CB -0.890 18.115 19.000 0.008 0.000 0.819 21 A HN -0.304 7.880 8.150 0.065 0.006 0.448 22 I N -1.062 119.515 120.570 0.011 0.000 2.202 22 I HA -0.424 3.736 4.170 -0.017 0.000 0.242 22 I C 1.776 177.905 176.117 0.020 0.000 1.091 22 I CA 3.530 64.825 61.300 -0.008 0.000 1.368 22 I CB -0.178 37.788 38.000 -0.057 0.000 1.058 22 I HN -0.952 7.172 8.210 0.002 0.087 0.410 23 L N -0.463 120.797 121.223 0.062 0.000 2.081 23 L HA -0.393 3.910 4.340 -0.062 0.000 0.212 23 L C 2.482 179.454 176.870 0.170 0.000 1.080 23 L CA 3.418 58.298 54.840 0.067 0.000 0.754 23 L CB -1.172 40.988 42.059 0.168 0.000 0.893 23 L HN -0.259 8.025 8.230 0.090 0.000 0.433 24 I N -2.705 117.979 120.570 0.191 0.000 2.226 24 I HA -0.643 3.715 4.170 0.314 0.000 0.245 24 I C 1.751 177.967 176.117 0.165 0.000 1.100 24 I CA 4.758 66.185 61.300 0.211 0.000 1.374 24 I CB -0.690 37.388 38.000 0.130 0.000 1.057 24 I HN 0.296 8.582 8.210 0.146 0.012 0.413 25 K N -0.744 119.710 120.400 0.090 0.000 2.057 25 K HA -0.267 4.095 4.320 0.070 0.000 0.206 25 K C 2.482 179.110 176.600 0.047 0.000 1.050 25 K CA 3.108 59.431 56.287 0.059 0.000 0.935 25 K CB -0.522 31.993 32.500 0.025 0.000 0.715 25 K HN -0.795 7.410 8.250 0.071 0.087 0.439 26 V N 0.043 119.952 119.914 -0.009 0.000 2.343 26 V HA -0.467 3.619 4.120 -0.056 0.000 0.247 26 V C 2.336 178.383 176.094 -0.077 0.000 1.051 26 V CA 4.337 66.581 62.300 -0.093 0.000 1.036 26 V CB -0.232 31.456 31.823 -0.226 0.000 0.654 26 V HN -0.180 8.002 8.190 -0.014 0.000 0.451 27 F N -0.876 119.078 119.950 0.006 0.000 2.146 27 F HA -0.416 4.077 4.527 -0.056 0.000 0.298 27 F C 1.307 177.194 175.800 0.145 0.000 1.096 27 F CA 3.357 61.376 58.000 0.031 0.000 1.275 27 F CB -0.714 38.300 39.000 0.023 0.000 1.008 27 F HN -0.106 8.239 8.300 0.075 0.000 0.480 28 A N -1.453 121.539 122.820 0.288 0.000 1.877 28 A HA -0.386 4.058 4.320 0.206 0.000 0.216 28 A C 2.126 179.806 177.584 0.160 0.000 1.186 28 A CA 3.232 55.387 52.037 0.196 0.000 0.620 28 A CB -0.667 18.411 19.000 0.130 0.000 0.822 28 A HN 0.113 8.417 8.150 0.258 0.000 0.443 29 E N -1.038 119.237 120.200 0.126 0.000 2.338 29 E HA -0.219 4.182 4.350 0.084 0.000 0.197 29 E C 1.232 177.906 176.600 0.123 0.000 1.007 29 E CA 2.186 58.643 56.400 0.095 0.000 0.849 29 E CB -0.419 29.314 29.700 0.055 0.000 0.774 29 E HN -0.205 8.222 8.360 0.113 0.000 0.506 30 L N -3.993 117.348 121.223 0.196 0.000 2.558 30 L HA 0.080 4.535 4.340 0.193 0.000 0.225 30 L C -0.060 177.016 176.870 0.343 0.000 1.128 30 L CA -0.128 54.885 54.840 0.289 0.000 0.868 30 L CB 0.327 42.583 42.059 0.329 0.000 1.006 30 L HN -0.698 7.489 8.230 0.215 0.171 0.454 31 G N -4.232 104.721 108.800 0.254 0.000 2.159 31 G HA2 -0.301 3.704 3.960 0.075 0.000 0.227 31 G HA3 -0.301 3.661 3.960 0.004 0.000 0.227 31 G C 0.055 174.966 174.900 0.018 0.000 0.986 31 G CA 0.137 45.290 45.100 0.088 0.000 0.651 31 G HN -0.541 7.710 8.290 0.248 0.188 0.523 32 Y N -0.844 119.536 120.300 0.134 0.000 2.775 32 Y HA 0.191 4.979 4.550 0.061 -0.201 0.349 32 Y C -0.195 175.734 175.900 0.049 0.000 1.094 32 Y CA -1.958 56.207 58.100 0.109 0.000 1.467 32 Y CB -1.660 36.944 38.460 0.240 0.000 1.272 32 Y HN 0.091 8.612 8.280 0.623 0.133 0.515 33 N N 1.040 119.825 118.700 0.140 0.000 2.239 33 N HA -0.333 4.474 4.740 0.112 0.000 0.225 33 N C -0.063 175.471 175.510 0.041 0.000 1.283 33 N CA 1.975 55.078 53.050 0.087 0.000 0.868 33 N CB 0.763 39.281 38.487 0.053 0.000 1.098 33 N HN -0.157 8.183 8.380 0.111 0.106 0.436 34 D N -2.008 118.408 120.400 0.027 0.000 2.872 34 D HA -0.334 4.310 4.640 0.007 0.000 0.248 34 D C -1.165 175.123 176.300 -0.021 0.000 1.104 34 D CA 0.592 54.594 54.000 0.003 0.000 0.784 34 D CB -0.159 40.638 40.800 -0.005 0.000 1.036 34 D HN 0.178 8.571 8.370 0.038 0.000 0.426 35 I N -0.764 119.790 120.570 -0.026 0.000 2.499 35 I HA 0.022 4.223 4.170 -0.135 -0.112 0.296 35 I C -0.659 175.430 176.117 -0.047 0.000 0.992 35 I CA -0.492 60.758 61.300 -0.084 0.000 1.297 35 I CB 1.566 39.501 38.000 -0.108 0.000 1.410 35 I HN -0.231 7.980 8.210 0.003 0.000 0.507 36 N N 8.017 126.679 118.700 -0.062 0.000 2.399 36 N HA 0.293 5.030 4.740 -0.004 0.000 0.284 36 N C -2.211 173.293 175.510 -0.011 0.000 1.025 36 N CA -0.377 52.658 53.050 -0.025 0.000 0.885 36 N CB 2.921 41.390 38.487 -0.029 0.000 1.339 36 N HN 0.643 8.850 8.380 -0.106 0.110 0.487 37 V N 4.878 124.811 119.914 0.031 0.000 2.481 37 V HA 0.354 4.654 4.120 0.051 -0.150 0.286 37 V C -0.480 175.662 176.094 0.080 0.000 1.042 37 V CA -1.574 60.766 62.300 0.068 0.000 0.928 37 V CB 2.581 34.470 31.823 0.110 0.000 0.986 37 V HN 0.504 8.718 8.190 0.040 0.000 0.462 38 T N 7.749 122.345 114.554 0.069 0.000 2.906 38 T HA 0.476 4.803 4.350 -0.037 0.000 0.302 38 T C -0.856 173.884 174.700 0.068 0.000 1.002 38 T CA -1.491 60.613 62.100 0.007 0.000 0.988 38 T CB 1.436 70.274 68.868 -0.050 0.000 0.972 38 T HN 0.354 8.636 8.240 0.071 0.000 0.447 39 W N 4.275 125.577 121.300 0.003 0.000 2.551 39 W HA 0.765 5.626 4.660 0.003 -0.199 0.330 39 W C -1.518 175.002 176.519 0.001 0.000 1.063 39 W CA -2.328 55.019 57.345 0.004 0.000 1.222 39 W CB 1.397 30.861 29.460 0.007 0.000 1.349 39 W HN 0.251 8.308 8.180 -0.205 0.000 0.536 40 D N 4.275 124.780 120.400 0.175 0.000 2.386 40 D HA 0.186 4.729 4.640 -0.161 0.000 0.247 40 D C 0.138 176.547 176.300 0.182 0.000 1.336 40 D CA 0.403 54.423 54.000 0.033 0.000 0.976 40 D CB 1.496 42.263 40.800 -0.056 0.000 1.257 40 D HN -0.105 8.420 8.370 0.258 0.000 0.570 41 G N 5.307 114.289 108.800 0.303 0.000 5.347 41 G HA2 -0.413 3.679 3.960 0.219 0.000 0.299 41 G HA3 -0.413 3.631 3.960 0.139 0.000 0.299 41 G C -0.555 174.474 174.900 0.214 0.000 1.492 41 G CA 1.358 46.593 45.100 0.226 0.000 0.991 41 G HN 0.494 9.033 8.290 0.415 0.000 0.749 42 D N 3.760 124.251 120.400 0.152 0.000 2.672 42 D HA 0.303 4.988 4.640 0.075 0.000 0.287 42 D C -1.956 174.392 176.300 0.080 0.000 1.559 42 D CA 0.154 54.208 54.000 0.090 0.000 0.796 42 D CB 2.182 43.010 40.800 0.047 0.000 1.181 42 D HN -0.028 8.424 8.370 0.137 0.000 0.458 43 T N 0.729 115.356 114.554 0.122 0.000 2.848 43 T HA 0.230 4.616 4.350 0.060 0.000 0.285 43 T C -1.603 173.181 174.700 0.141 0.000 0.995 43 T CA -0.431 61.725 62.100 0.094 0.000 0.970 43 T CB 2.675 71.582 68.868 0.064 0.000 0.976 43 T HN -0.859 7.486 8.240 0.174 0.000 0.441 44 V N 1.394 121.374 119.914 0.109 0.000 2.459 44 V HA 0.471 4.715 4.120 0.208 0.000 0.295 44 V C -1.847 174.304 176.094 0.094 0.000 1.029 44 V CA -2.127 60.256 62.300 0.138 0.000 0.874 44 V CB 0.799 32.694 31.823 0.119 0.000 0.985 44 V HN -0.019 8.212 8.190 0.068 0.000 0.438 45 T N 7.758 122.369 114.554 0.095 0.000 2.841 45 T HA 0.509 5.045 4.350 0.064 -0.147 0.285 45 T C -1.700 173.037 174.700 0.062 0.000 0.991 45 T CA -0.549 61.591 62.100 0.066 0.000 0.966 45 T CB 2.336 71.230 68.868 0.042 0.000 0.962 45 T HN -0.001 8.309 8.240 0.118 0.000 0.438 46 V N 6.782 126.737 119.914 0.068 0.000 2.509 46 V HA 0.083 4.220 4.120 0.030 0.000 0.284 46 V C -2.385 173.685 176.094 -0.040 0.000 1.047 46 V CA -1.147 61.176 62.300 0.038 0.000 0.952 46 V CB 2.363 34.253 31.823 0.111 0.000 0.988 46 V HN 1.052 9.201 8.190 0.087 0.093 0.469 47 E N 8.460 128.596 120.200 -0.107 0.000 2.191 47 E HA 0.483 4.871 4.350 -0.131 -0.117 0.263 47 E C -1.435 175.015 176.600 -0.250 0.000 0.881 47 E CA -1.237 55.077 56.400 -0.143 0.000 0.757 47 E CB 3.896 33.553 29.700 -0.071 0.000 1.147 47 E HN 0.644 8.846 8.360 -0.087 0.106 0.414 48 G N 2.481 111.071 108.800 -0.350 0.000 2.569 48 G HA2 0.644 4.454 3.960 -0.250 0.000 0.300 48 G HA3 0.644 4.197 3.960 -0.679 0.000 0.300 48 G C -2.809 172.062 174.900 -0.048 0.000 1.269 48 G CA -1.409 43.488 45.100 -0.338 0.000 0.959 48 G HN 0.880 8.988 8.290 -0.305 0.000 0.478 49 Q N -1.579 118.246 119.800 0.042 0.000 2.484 49 Q HA 0.492 4.887 4.340 0.091 0.000 0.285 49 Q C -2.593 173.372 176.000 -0.058 0.000 1.097 49 Q CA -1.780 54.051 55.803 0.047 0.000 0.802 49 Q CB 3.930 32.660 28.738 -0.013 0.000 1.444 49 Q HN 0.262 8.540 8.270 0.013 0.000 0.429 50 L N 0.884 122.008 121.223 -0.165 0.000 2.365 50 L HA 0.419 4.429 4.340 -0.550 0.000 0.273 50 L C -0.865 175.887 176.870 -0.197 0.000 1.000 50 L CA -1.576 53.026 54.840 -0.396 0.000 0.819 50 L CB 3.498 45.226 42.059 -0.551 0.000 1.284 50 L HN 0.167 8.359 8.230 -0.064 0.000 0.418 51 E N 2.358 122.447 120.200 -0.183 0.000 2.405 51 E HA 0.176 4.477 4.350 -0.081 0.000 0.214 51 E C 0.125 176.672 176.600 -0.088 0.000 1.101 51 E CA -1.212 55.126 56.400 -0.103 0.000 1.254 51 E CB -0.895 28.758 29.700 -0.077 0.000 1.240 51 E HN 0.669 8.889 8.360 -0.235 0.000 0.439 52 G N -0.658 108.083 108.800 -0.098 0.000 2.722 52 G HA2 -0.294 3.633 3.960 -0.054 0.000 0.686 52 G HA3 -0.294 3.637 3.960 -0.048 0.000 0.686 52 G C 0.358 175.218 174.900 -0.066 0.000 1.282 52 G CA -0.828 44.232 45.100 -0.066 0.000 0.817 52 G HN -0.713 7.561 8.290 -0.124 -0.058 0.605 53 G N 0.636 109.412 108.800 -0.041 0.000 2.844 53 G HA2 -0.235 3.708 3.960 -0.028 0.000 0.211 53 G HA3 -0.235 3.720 3.960 -0.008 0.000 0.211 53 G C -0.716 174.171 174.900 -0.022 0.000 1.368 53 G CA 0.281 45.367 45.100 -0.024 0.000 0.815 53 G HN 0.286 8.558 8.290 -0.029 0.000 0.649 54 S N -2.489 113.201 115.700 -0.017 0.000 3.657 54 S HA -0.121 4.336 4.470 -0.021 0.000 0.793 54 S C -0.945 173.646 174.600 -0.015 0.000 1.375 54 S CA 0.013 58.200 58.200 -0.021 0.000 1.212 54 S CB 0.311 63.493 63.200 -0.029 0.000 0.468 54 S HN -0.334 7.968 8.310 -0.013 0.000 0.550 55 L N 0.595 121.802 121.223 -0.026 0.000 3.289 55 L HA 0.242 4.586 4.340 0.007 0.000 0.291 55 L C -0.191 176.643 176.870 -0.061 0.000 1.279 55 L CA -0.443 54.387 54.840 -0.016 0.000 1.025 55 L CB -0.920 41.137 42.059 -0.004 0.000 1.413 55 L HN 0.185 8.392 8.230 -0.039 0.000 0.593 56 E N -0.052 120.090 120.200 -0.097 0.000 2.766 56 E HA -0.065 4.051 4.350 -0.390 0.000 0.261 56 E C -0.834 175.677 176.600 -0.148 0.000 1.427 56 E CA 0.076 56.344 56.400 -0.221 0.000 1.085 56 E CB 0.662 30.281 29.700 -0.134 0.000 1.074 56 E HN -0.152 8.110 8.360 -0.063 0.061 0.651 57 H N -5.198 113.887 119.070 0.026 0.000 2.921 57 H HA 0.305 4.900 4.556 0.065 0.000 0.287 57 H C -1.736 173.629 175.328 0.061 0.000 1.434 57 H CA -0.894 55.182 56.048 0.046 0.000 1.178 57 H CB 1.350 31.128 29.762 0.026 0.000 1.836 57 H HN 0.459 8.573 8.280 -0.276 0.000 0.495 58 H N 0.000 119.204 119.070 0.223 0.000 2.539 58 H HA 0.000 4.654 4.556 0.163 0.000 0.296 58 H CA 0.000 56.127 56.048 0.132 0.000 1.023 58 H CB 0.000 29.805 29.762 0.072 0.000 1.292 58 H HN 0.000 8.473 8.280 0.321 0.000 0.496