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_B 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 4.402 4.350 0.086 0.000 0.291 2 E C 0.000 176.661 176.600 0.101 0.000 1.382 2 E CA 0.000 56.438 56.400 0.064 0.000 0.976 2 E CB 0.000 29.713 29.700 0.022 0.000 0.812 3 R N 2.018 122.570 120.500 0.087 0.000 2.297 3 R HA 0.362 4.875 4.340 0.101 -0.113 0.308 3 R C -0.887 175.486 176.300 0.122 0.000 1.029 3 R CA -0.493 55.661 56.100 0.090 0.000 0.929 3 R CB 0.740 31.064 30.300 0.040 0.000 1.046 3 R HN -0.337 7.972 8.270 0.065 0.000 0.461 4 V N 7.440 127.441 119.914 0.144 0.000 2.448 4 V HA 0.226 4.425 4.120 0.133 0.000 0.295 4 V C -2.079 174.048 176.094 0.055 0.000 1.025 4 V CA -0.723 61.663 62.300 0.143 0.000 0.859 4 V CB 2.291 34.270 31.823 0.260 0.000 0.988 4 V HN 0.622 8.896 8.190 0.141 0.000 0.431 5 R N 7.304 127.851 120.500 0.078 0.000 2.532 5 R HA 0.884 5.442 4.340 0.014 -0.210 0.297 5 R C -1.043 175.311 176.300 0.091 0.000 0.984 5 R CA -1.096 55.035 56.100 0.052 0.000 0.884 5 R CB 2.873 33.187 30.300 0.024 0.000 1.182 5 R HN 0.274 8.598 8.270 0.090 0.000 0.442 6 I N 8.146 128.786 120.570 0.116 0.000 2.436 6 I HA 0.282 4.495 4.170 0.071 0.000 0.289 6 I C -1.596 174.562 176.117 0.068 0.000 1.010 6 I CA -0.632 60.731 61.300 0.104 0.000 1.098 6 I CB 3.283 41.377 38.000 0.157 0.000 1.266 6 I HN 0.729 9.005 8.210 0.111 0.000 0.434 7 S N 6.774 122.493 115.700 0.032 0.000 2.449 7 S HA 0.588 5.226 4.470 0.034 -0.147 0.310 7 S C -0.659 173.930 174.600 -0.019 0.000 1.096 7 S CA -1.272 56.938 58.200 0.018 0.000 1.095 7 S CB 0.849 64.057 63.200 0.014 0.000 1.007 7 S HN 0.335 8.659 8.310 0.023 0.000 0.474 8 I N 0.400 120.951 120.570 -0.031 0.000 2.441 8 I HA 0.507 4.591 4.170 -0.142 0.000 0.295 8 I C -1.446 174.617 176.117 -0.090 0.000 0.994 8 I CA -1.227 60.006 61.300 -0.111 0.000 1.144 8 I CB 2.007 39.902 38.000 -0.175 0.000 1.314 8 I HN 0.375 8.587 8.210 0.002 0.000 0.445 9 T N 7.932 122.414 114.554 -0.119 0.000 2.947 9 T HA 0.250 4.575 4.350 -0.042 0.000 0.337 9 T C -0.631 174.013 174.700 -0.092 0.000 1.139 9 T CA -0.728 61.327 62.100 -0.075 0.000 0.992 9 T CB -0.001 68.835 68.868 -0.053 0.000 1.043 9 T HN 0.214 8.359 8.240 -0.158 0.000 0.498 10 A N 6.694 129.477 122.820 -0.062 0.000 2.269 10 A HA 0.329 4.618 4.320 -0.051 0.000 0.327 10 A C -0.489 177.092 177.584 -0.004 0.000 1.112 10 A CA -1.424 50.594 52.037 -0.032 0.000 0.865 10 A CB 1.324 20.335 19.000 0.018 0.000 1.227 10 A HN 0.180 8.306 8.150 -0.041 0.000 0.498 11 R N -1.540 118.967 120.500 0.012 0.000 2.061 11 R HA -0.096 4.247 4.340 0.003 0.000 0.230 11 R C 0.312 176.615 176.300 0.005 0.000 1.140 11 R CA 1.936 58.041 56.100 0.009 0.000 0.940 11 R CB 0.446 30.755 30.300 0.015 0.000 0.839 11 R HN 0.246 8.531 8.270 0.026 0.000 0.429 12 T N -2.670 111.889 114.554 0.009 0.000 2.940 12 T HA 0.165 4.505 4.350 -0.016 0.000 0.288 12 T C 0.266 174.959 174.700 -0.012 0.000 1.045 12 T CA -1.769 60.327 62.100 -0.007 0.000 1.018 12 T CB 1.695 70.558 68.868 -0.009 0.000 1.151 12 T HN -0.604 7.650 8.240 0.022 0.000 0.529 13 K N 1.603 121.975 120.400 -0.046 0.000 2.063 13 K HA -0.297 3.984 4.320 -0.066 0.000 0.208 13 K C 1.984 178.564 176.600 -0.035 0.000 1.048 13 K CA 3.163 59.408 56.287 -0.071 0.000 0.928 13 K CB -0.169 32.243 32.500 -0.147 0.000 0.713 13 K HN 0.588 8.803 8.250 -0.058 0.000 0.442 14 K N -0.874 119.510 120.400 -0.027 0.000 2.103 14 K HA -0.304 4.004 4.320 -0.021 0.000 0.207 14 K C 2.614 179.227 176.600 0.023 0.000 1.048 14 K CA 3.019 59.299 56.287 -0.011 0.000 0.930 14 K CB -0.596 31.895 32.500 -0.015 0.000 0.716 14 K HN -0.411 7.810 8.250 -0.035 0.008 0.444 15 E N -1.371 118.858 120.200 0.049 0.000 2.028 15 E HA -0.259 4.148 4.350 0.096 0.000 0.191 15 E C 2.150 178.888 176.600 0.230 0.000 0.988 15 E CA 2.696 59.168 56.400 0.120 0.000 0.799 15 E CB -0.695 29.078 29.700 0.122 0.000 0.755 15 E HN -0.731 7.541 8.360 0.031 0.107 0.447 16 A N -0.912 122.007 122.820 0.165 0.000 1.933 16 A HA -0.255 4.226 4.320 0.267 0.000 0.218 16 A C 2.271 179.966 177.584 0.185 0.000 1.175 16 A CA 3.037 55.185 52.037 0.184 0.000 0.628 16 A CB -0.822 18.221 19.000 0.072 0.000 0.814 16 A HN -0.394 7.811 8.150 0.092 0.000 0.444 17 E N -1.690 118.567 120.200 0.094 0.000 2.118 17 E HA -0.384 4.004 4.350 0.063 0.000 0.195 17 E C 2.607 179.243 176.600 0.060 0.000 0.992 17 E CA 3.526 59.961 56.400 0.059 0.000 0.804 17 E CB -0.257 29.449 29.700 0.010 0.000 0.741 17 E HN 0.181 8.567 8.360 0.062 0.011 0.458 18 K N -2.344 118.079 120.400 0.038 0.000 2.147 18 K HA -0.242 4.042 4.320 -0.061 0.000 0.205 18 K C 2.707 179.241 176.600 -0.111 0.000 1.049 18 K CA 2.773 59.019 56.287 -0.067 0.000 0.936 18 K CB -0.321 32.087 32.500 -0.153 0.000 0.722 18 K HN -0.550 7.639 8.250 0.059 0.097 0.446 19 F N -0.958 118.994 119.950 0.005 0.000 2.187 19 F HA -0.231 4.297 4.527 0.002 0.000 0.295 19 F C 1.338 177.151 175.800 0.022 0.000 1.091 19 F CA 3.148 61.153 58.000 0.009 0.000 1.308 19 F CB -0.191 38.815 39.000 0.010 0.000 1.030 19 F HN -0.791 7.558 8.300 0.291 0.125 0.487 20 A N -0.485 122.464 122.820 0.216 0.000 1.908 20 A HA -0.456 3.969 4.320 0.174 0.000 0.218 20 A C 1.637 179.289 177.584 0.113 0.000 1.181 20 A CA 3.186 55.316 52.037 0.154 0.000 0.627 20 A CB -1.234 17.840 19.000 0.124 0.000 0.818 20 A HN 0.201 8.487 8.150 0.228 0.000 0.445 21 A N -1.726 121.137 122.820 0.072 0.000 1.892 21 A HA -0.354 3.997 4.320 0.051 0.000 0.218 21 A C 2.040 179.649 177.584 0.041 0.000 1.188 21 A CA 3.240 55.303 52.037 0.043 0.000 0.631 21 A CB -0.939 18.066 19.000 0.008 0.000 0.822 21 A HN -0.289 7.900 8.150 0.065 0.000 0.447 22 I N -1.155 119.431 120.570 0.026 0.000 2.202 22 I HA -0.419 3.750 4.170 -0.001 0.000 0.242 22 I C 1.809 177.946 176.117 0.034 0.000 1.091 22 I CA 3.552 64.859 61.300 0.012 0.000 1.368 22 I CB -0.226 37.764 38.000 -0.017 0.000 1.058 22 I HN -0.932 7.288 8.210 0.017 0.000 0.410 23 L N -0.528 120.740 121.223 0.075 0.000 2.081 23 L HA -0.401 3.914 4.340 -0.042 0.000 0.212 23 L C 2.483 179.459 176.870 0.178 0.000 1.080 23 L CA 3.360 58.249 54.840 0.082 0.000 0.754 23 L CB -1.250 40.917 42.059 0.179 0.000 0.893 23 L HN -0.256 8.036 8.230 0.103 0.000 0.433 24 I N -2.047 118.633 120.570 0.183 0.000 2.163 24 I HA -0.665 3.670 4.170 0.276 0.000 0.243 24 I C 1.924 178.137 176.117 0.160 0.000 1.085 24 I CA 4.951 66.368 61.300 0.195 0.000 1.347 24 I CB -0.579 37.495 38.000 0.123 0.000 1.044 24 I HN 0.370 8.653 8.210 0.143 0.013 0.408 25 K N -0.496 119.958 120.400 0.090 0.000 2.026 25 K HA -0.426 3.936 4.320 0.071 0.000 0.208 25 K C 2.253 178.881 176.600 0.045 0.000 1.048 25 K CA 3.938 60.261 56.287 0.060 0.000 0.929 25 K CB -0.312 32.205 32.500 0.028 0.000 0.713 25 K HN -0.713 7.502 8.250 0.073 0.079 0.439 26 V N 0.077 119.982 119.914 -0.014 0.000 2.332 26 V HA -0.528 3.548 4.120 -0.073 0.000 0.248 26 V C 2.391 178.418 176.094 -0.113 0.000 1.055 26 V CA 4.144 66.378 62.300 -0.110 0.000 1.038 26 V CB -0.180 31.499 31.823 -0.240 0.000 0.651 26 V HN -0.248 7.934 8.190 -0.014 0.000 0.450 27 F N -1.158 118.783 119.950 -0.015 0.000 2.163 27 F HA -0.358 4.093 4.527 -0.126 0.000 0.297 27 F C 1.325 177.202 175.800 0.127 0.000 1.094 27 F CA 2.970 60.968 58.000 -0.003 0.000 1.290 27 F CB -0.670 38.334 39.000 0.006 0.000 1.017 27 F HN -0.128 8.211 8.300 0.082 0.010 0.483 28 A N -0.943 122.046 122.820 0.281 0.000 1.877 28 A HA -0.386 4.059 4.320 0.208 0.000 0.216 28 A C 2.084 179.763 177.584 0.159 0.000 1.186 28 A CA 3.240 55.394 52.037 0.195 0.000 0.620 28 A CB -0.679 18.399 19.000 0.130 0.000 0.822 28 A HN 0.354 8.655 8.150 0.252 0.000 0.443 29 E N -0.958 119.315 120.200 0.121 0.000 2.338 29 E HA -0.226 4.171 4.350 0.078 0.000 0.197 29 E C 1.127 177.797 176.600 0.118 0.000 1.007 29 E CA 2.348 58.802 56.400 0.089 0.000 0.849 29 E CB -0.416 29.312 29.700 0.048 0.000 0.774 29 E HN 0.139 8.562 8.360 0.107 0.000 0.506 30 L N -4.234 117.104 121.223 0.191 0.000 2.592 30 L HA 0.040 4.495 4.340 0.191 0.000 0.227 30 L C 0.011 177.112 176.870 0.384 0.000 1.127 30 L CA -0.347 54.667 54.840 0.290 0.000 0.884 30 L CB 0.005 42.234 42.059 0.284 0.000 1.065 30 L HN -0.924 7.256 8.230 0.206 0.174 0.457 31 G N -4.070 104.891 108.800 0.269 0.000 2.141 31 G HA2 -0.301 3.710 3.960 0.086 0.000 0.242 31 G HA3 -0.301 3.680 3.960 0.035 0.000 0.242 31 G C -0.052 174.881 174.900 0.055 0.000 0.982 31 G CA 0.312 45.480 45.100 0.114 0.000 0.662 31 G HN -0.447 7.791 8.290 0.241 0.196 0.527 32 Y N -1.310 119.066 120.300 0.127 0.000 2.676 32 Y HA 0.108 4.864 4.550 0.060 -0.170 0.331 32 Y C -0.176 175.751 175.900 0.045 0.000 1.128 32 Y CA -1.648 56.515 58.100 0.106 0.000 1.360 32 Y CB -1.690 36.916 38.460 0.244 0.000 1.176 32 Y HN 0.111 8.630 8.280 0.619 0.132 0.518 33 N N 1.424 120.208 118.700 0.139 0.000 2.273 33 N HA -0.394 4.412 4.740 0.110 0.000 0.227 33 N C -0.215 175.320 175.510 0.041 0.000 1.292 33 N CA 2.135 55.237 53.050 0.086 0.000 0.875 33 N CB 0.895 39.415 38.487 0.055 0.000 1.105 33 N HN -0.170 8.172 8.380 0.114 0.106 0.434 34 D N -2.615 117.802 120.400 0.028 0.000 2.800 34 D HA -0.297 4.349 4.640 0.009 0.000 0.248 34 D C -1.142 175.147 176.300 -0.018 0.000 1.091 34 D CA 0.601 54.605 54.000 0.005 0.000 0.746 34 D CB -0.440 40.358 40.800 -0.004 0.000 1.062 34 D HN 0.168 8.562 8.370 0.040 0.000 0.431 35 I N -1.580 118.978 120.570 -0.021 0.000 2.532 35 I HA -0.018 4.204 4.170 -0.124 -0.127 0.292 35 I C -0.540 175.552 176.117 -0.041 0.000 1.014 35 I CA -0.466 60.789 61.300 -0.074 0.000 1.340 35 I CB 1.505 39.451 38.000 -0.089 0.000 1.422 35 I HN -0.379 7.835 8.210 0.007 0.000 0.528 36 N N 8.144 126.810 118.700 -0.056 0.000 2.399 36 N HA 0.300 5.039 4.740 -0.002 0.000 0.284 36 N C -2.206 173.299 175.510 -0.008 0.000 1.025 36 N CA -0.438 52.599 53.050 -0.022 0.000 0.885 36 N CB 2.994 41.465 38.487 -0.028 0.000 1.339 36 N HN 0.633 8.842 8.380 -0.098 0.112 0.487 37 V N 5.003 124.936 119.914 0.032 0.000 2.472 37 V HA 0.345 4.652 4.120 0.053 -0.156 0.290 37 V C -0.558 175.582 176.094 0.077 0.000 1.037 37 V CA -1.569 60.773 62.300 0.070 0.000 0.908 37 V CB 2.448 34.340 31.823 0.115 0.000 0.985 37 V HN 0.492 8.707 8.190 0.041 0.000 0.454 38 T N 8.350 122.943 114.554 0.065 0.000 2.906 38 T HA 0.412 4.724 4.350 -0.064 0.000 0.302 38 T C -0.893 173.841 174.700 0.056 0.000 1.002 38 T CA -0.865 61.230 62.100 -0.007 0.000 0.988 38 T CB 0.863 69.695 68.868 -0.060 0.000 0.972 38 T HN 0.354 8.636 8.240 0.070 0.000 0.447 39 W N 4.310 125.612 121.300 0.004 0.000 2.551 39 W HA 0.761 5.621 4.660 0.005 -0.197 0.330 39 W C -1.535 174.986 176.519 0.003 0.000 1.063 39 W CA -2.631 54.717 57.345 0.005 0.000 1.222 39 W CB 1.345 30.810 29.460 0.009 0.000 1.349 39 W HN 0.228 8.230 8.180 -0.298 0.000 0.536 40 D N 3.824 124.346 120.400 0.203 0.000 2.386 40 D HA 0.197 4.788 4.640 -0.082 0.000 0.247 40 D C 0.068 176.484 176.300 0.194 0.000 1.336 40 D CA 0.089 54.132 54.000 0.070 0.000 0.976 40 D CB 1.055 41.836 40.800 -0.033 0.000 1.257 40 D HN -0.109 8.422 8.370 0.268 0.000 0.570 41 G N 7.432 116.419 108.800 0.312 0.000 5.259 41 G HA2 -0.376 3.711 3.960 0.212 0.000 0.288 41 G HA3 -0.376 3.668 3.960 0.139 0.000 0.288 41 G C -0.594 174.425 174.900 0.198 0.000 1.534 41 G CA 1.260 46.492 45.100 0.220 0.000 1.031 41 G HN 0.415 8.977 8.290 0.453 0.000 0.724 42 D N 1.502 121.988 120.400 0.144 0.000 2.615 42 D HA 0.193 4.872 4.640 0.064 0.000 0.274 42 D C -1.040 175.306 176.300 0.077 0.000 1.512 42 D CA -0.580 53.470 54.000 0.083 0.000 0.803 42 D CB 1.176 42.002 40.800 0.044 0.000 1.182 42 D HN -0.328 8.122 8.370 0.134 0.000 0.473 43 T N 1.912 116.537 114.554 0.120 0.000 2.848 43 T HA 0.288 4.674 4.350 0.061 0.000 0.285 43 T C -1.298 173.489 174.700 0.145 0.000 0.995 43 T CA -0.558 61.598 62.100 0.094 0.000 0.970 43 T CB 2.499 71.404 68.868 0.063 0.000 0.976 43 T HN -0.855 7.486 8.240 0.168 0.000 0.441 44 V N 2.784 122.767 119.914 0.115 0.000 2.459 44 V HA 0.470 4.723 4.120 0.220 0.000 0.295 44 V C -1.648 174.504 176.094 0.097 0.000 1.029 44 V CA -2.577 59.812 62.300 0.148 0.000 0.874 44 V CB 0.740 32.644 31.823 0.135 0.000 0.985 44 V HN -0.034 8.200 8.190 0.072 0.000 0.438 45 T N 8.138 122.750 114.554 0.096 0.000 2.841 45 T HA 0.498 5.043 4.350 0.061 -0.157 0.285 45 T C -1.496 173.239 174.700 0.059 0.000 0.991 45 T CA -0.732 61.407 62.100 0.064 0.000 0.966 45 T CB 1.966 70.858 68.868 0.040 0.000 0.962 45 T HN 0.155 8.466 8.240 0.119 0.000 0.438 46 V N 7.153 127.106 119.914 0.065 0.000 2.509 46 V HA 0.184 4.430 4.120 0.028 -0.109 0.284 46 V C -2.169 173.898 176.094 -0.043 0.000 1.047 46 V CA -1.320 61.000 62.300 0.034 0.000 0.952 46 V CB 2.441 34.325 31.823 0.101 0.000 0.988 46 V HN 1.099 9.245 8.190 0.082 0.093 0.469 47 E N 8.285 128.420 120.200 -0.108 0.000 2.216 47 E HA 0.583 4.993 4.350 -0.137 -0.142 0.260 47 E C -1.297 175.154 176.600 -0.248 0.000 0.880 47 E CA -1.339 54.974 56.400 -0.145 0.000 0.765 47 E CB 3.564 33.221 29.700 -0.072 0.000 1.174 47 E HN 0.662 8.865 8.360 -0.086 0.106 0.417 48 G N 2.400 110.984 108.800 -0.361 0.000 2.533 48 G HA2 0.634 4.450 3.960 -0.240 0.000 0.304 48 G HA3 0.634 4.184 3.960 -0.683 0.000 0.304 48 G C -2.816 172.054 174.900 -0.050 0.000 1.263 48 G CA -1.390 43.507 45.100 -0.340 0.000 0.964 48 G HN 0.940 9.033 8.290 -0.329 0.000 0.479 49 Q N 0.015 119.825 119.800 0.017 0.000 2.359 49 Q HA 0.453 4.830 4.340 0.061 0.000 0.274 49 Q C -2.199 173.717 176.000 -0.140 0.000 1.074 49 Q CA -1.973 53.832 55.803 0.003 0.000 0.810 49 Q CB 3.082 31.801 28.738 -0.031 0.000 1.342 49 Q HN 0.298 8.560 8.270 -0.012 0.000 0.427 50 L N 4.161 125.201 121.223 -0.305 0.000 2.317 50 L HA 0.295 4.293 4.340 -0.570 0.000 0.281 50 L C -0.204 176.519 176.870 -0.245 0.000 1.024 50 L CA -1.217 53.304 54.840 -0.530 0.000 0.810 50 L CB 2.134 43.648 42.059 -0.909 0.000 1.240 50 L HN -0.192 7.935 8.230 -0.170 0.000 0.427 51 E N 3.798 123.882 120.200 -0.194 0.000 2.405 51 E HA 0.083 4.379 4.350 -0.091 0.000 0.214 51 E C -0.819 175.727 176.600 -0.090 0.000 1.101 51 E CA -0.432 55.903 56.400 -0.108 0.000 1.254 51 E CB -0.309 29.345 29.700 -0.076 0.000 1.240 51 E HN 0.502 8.730 8.360 -0.221 0.000 0.439 52 G N -0.028 108.709 108.800 -0.106 0.000 3.411 52 G HA2 -0.007 3.925 3.960 -0.046 0.000 0.241 52 G HA3 -0.007 3.918 3.960 -0.057 0.000 0.241 52 G C -1.665 173.199 174.900 -0.061 0.000 3.906 52 G CA 0.252 45.312 45.100 -0.067 0.000 0.435 52 G HN -0.449 7.662 8.290 -0.149 0.089 0.284 53 G N 0.639 109.413 108.800 -0.043 0.000 1.885 53 G HA2 0.022 3.987 3.960 0.007 0.000 0.309 53 G HA3 0.022 3.975 3.960 -0.012 0.000 0.309 53 G C -2.709 172.199 174.900 0.014 0.000 1.751 53 G CA 0.678 45.773 45.100 -0.009 0.000 0.949 53 G HN -0.637 7.755 8.290 -0.040 -0.127 0.564 54 S N 1.143 116.859 115.700 0.027 0.000 2.588 54 S HA 0.204 4.699 4.470 0.041 0.000 0.275 54 S C -0.348 174.281 174.600 0.048 0.000 1.130 54 S CA -0.593 57.629 58.200 0.036 0.000 0.855 54 S CB 2.492 65.708 63.200 0.027 0.000 1.116 54 S HN -0.173 8.153 8.310 0.027 0.000 0.472 55 L N 2.996 124.251 121.223 0.053 0.000 2.701 55 L HA 0.262 4.643 4.340 0.069 0.000 0.237 55 L C -0.806 176.123 176.870 0.098 0.000 1.204 55 L CA -0.445 54.433 54.840 0.064 0.000 1.109 55 L CB -1.303 40.778 42.059 0.036 0.000 1.409 55 L HN 0.374 8.634 8.230 0.049 0.000 0.428 56 E N 2.844 123.107 120.200 0.104 0.000 2.437 56 E HA -0.231 4.178 4.350 0.098 0.000 0.263 56 E C -1.169 175.569 176.600 0.230 0.000 1.030 56 E CA 0.622 57.092 56.400 0.117 0.000 0.934 56 E CB 0.607 30.348 29.700 0.068 0.000 0.943 56 E HN 0.349 8.710 8.360 0.082 0.048 0.444 57 H N 2.433 121.531 119.070 0.047 0.000 3.136 57 H HA 0.130 4.727 4.556 0.067 0.000 0.313 57 H C -1.476 173.933 175.328 0.135 0.000 1.103 57 H CA 0.371 56.464 56.048 0.075 0.000 1.437 57 H CB 0.678 30.479 29.762 0.065 0.000 2.063 57 H HN 0.631 9.000 8.280 0.149 0.000 0.495 58 H N 0.000 119.032 119.070 -0.064 0.000 2.539 58 H HA 0.000 4.523 4.556 -0.055 0.000 0.296 58 H CA 0.000 56.038 56.048 -0.017 0.000 1.023 58 H CB 0.000 29.790 29.762 0.046 0.000 1.292 58 H HN 0.000 8.210 8.280 -0.117 0.000 0.496