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 2gb1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTYKLILNGK TLKGETTTEA VDAATAEKVF KQYANDNGVD GEWTYDDATK DATA SEQUENCE TFTVTE 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 M HA 0.000 4.366 4.480 -0.190 0.000 0.227 1 M C 0.000 176.165 176.300 -0.225 0.000 1.140 1 M CA 0.000 55.202 55.300 -0.163 0.000 0.988 1 M CB 0.000 32.526 32.600 -0.123 0.000 1.302 2 T N 4.354 118.726 114.554 -0.303 0.000 2.847 2 T HA 0.744 5.259 4.350 -0.024 -0.180 0.291 2 T C -0.781 173.800 174.700 -0.198 0.000 0.998 2 T CA -0.860 61.147 62.100 -0.154 0.000 0.967 2 T CB 1.235 70.079 68.868 -0.039 0.000 0.954 2 T HN 0.023 8.086 8.240 -0.295 0.000 0.441 3 Y N 4.767 125.203 120.300 0.227 0.000 2.374 3 Y HA 0.006 4.790 4.550 0.160 -0.138 0.322 3 Y C -1.029 175.018 175.900 0.246 0.000 1.275 3 Y CA -1.312 56.937 58.100 0.249 0.000 1.307 3 Y CB 1.917 40.605 38.460 0.379 0.000 1.282 3 Y HN -0.219 8.395 8.280 0.556 0.000 0.509 4 K N 0.554 121.104 120.400 0.249 0.000 2.339 4 K HA 0.194 4.597 4.320 0.139 0.000 0.264 4 K C -1.306 175.226 176.600 -0.113 0.000 0.986 4 K CA -1.297 55.041 56.287 0.084 0.000 0.866 4 K CB 2.078 34.598 32.500 0.033 0.000 1.103 4 K HN -0.030 8.358 8.250 0.229 0.000 0.441 5 L N 6.846 127.860 121.223 -0.348 0.000 2.375 5 L HA 0.187 4.272 4.340 -0.514 -0.053 0.271 5 L C -1.820 174.876 176.870 -0.291 0.000 1.107 5 L CA -0.675 53.814 54.840 -0.586 0.000 0.806 5 L CB 1.903 43.266 42.059 -1.161 0.000 1.146 5 L HN 0.739 8.739 8.230 -0.207 0.107 0.447 6 I N 4.402 124.819 120.570 -0.255 0.000 2.466 6 I HA 0.140 4.338 4.170 -0.143 -0.113 0.279 6 I C -1.325 174.679 176.117 -0.189 0.000 1.033 6 I CA -1.092 60.104 61.300 -0.174 0.000 1.123 6 I CB 1.485 39.404 38.000 -0.135 0.000 1.237 6 I HN -0.187 7.771 8.210 -0.283 0.083 0.460 7 L N 8.321 129.454 121.223 -0.150 0.000 2.385 7 L HA 0.033 4.253 4.340 -0.199 0.000 0.281 7 L C -0.480 176.327 176.870 -0.105 0.000 1.106 7 L CA 0.597 55.357 54.840 -0.133 0.000 0.856 7 L CB -0.156 41.873 42.059 -0.050 0.000 1.186 7 L HN 0.633 8.674 8.230 -0.123 0.115 0.453 8 N N 5.622 124.244 118.700 -0.130 0.000 2.453 8 N HA 0.066 4.762 4.740 -0.073 0.000 0.270 8 N C -0.210 175.254 175.510 -0.076 0.000 1.195 8 N CA -0.849 52.145 53.050 -0.094 0.000 0.902 8 N CB 0.105 38.529 38.487 -0.105 0.000 1.186 8 N HN 0.034 8.304 8.380 -0.182 0.000 0.510 9 G N -1.998 106.765 108.800 -0.063 0.000 2.414 9 G HA2 -0.201 3.730 3.960 -0.048 0.000 0.236 9 G HA3 -0.201 3.792 3.960 -0.024 -0.048 0.236 9 G C -0.353 174.530 174.900 -0.028 0.000 1.293 9 G CA -0.482 44.594 45.100 -0.040 0.000 0.869 9 G HN -0.824 7.339 8.290 -0.062 0.090 0.556 10 K N 2.667 123.054 120.400 -0.022 0.000 1.991 10 K HA -0.324 3.985 4.320 -0.019 0.000 0.212 10 K C 1.012 177.606 176.600 -0.010 0.000 1.049 10 K CA 3.383 59.660 56.287 -0.015 0.000 0.932 10 K CB 0.046 32.540 32.500 -0.010 0.000 0.717 10 K HN 0.310 8.548 8.250 -0.021 0.000 0.441 11 T N -5.059 109.492 114.554 -0.005 0.000 3.144 11 T HA -0.045 4.303 4.350 -0.003 0.000 0.249 11 T C -0.096 174.604 174.700 0.000 0.000 1.089 11 T CA -0.011 62.088 62.100 -0.002 0.000 0.989 11 T CB 0.198 69.066 68.868 0.001 0.000 0.992 11 T HN 0.029 8.267 8.240 -0.004 0.000 0.540 12 L N -0.149 121.073 121.223 -0.001 0.000 2.549 12 L HA 0.213 4.556 4.340 0.006 0.000 0.259 12 L C -2.783 174.086 176.870 -0.001 0.000 0.934 12 L CA 0.556 55.399 54.840 0.005 0.000 0.865 12 L CB 3.199 45.267 42.059 0.014 0.000 1.352 12 L HN -0.642 7.366 8.230 -0.006 0.219 0.410 13 K N 1.979 122.381 120.400 0.002 0.000 2.426 13 K HA 0.587 5.063 4.320 -0.020 -0.168 0.251 13 K C -1.150 175.452 176.600 0.003 0.000 0.941 13 K CA -1.272 55.010 56.287 -0.009 0.000 0.808 13 K CB 3.415 35.904 32.500 -0.018 0.000 1.265 13 K HN -0.010 8.245 8.250 0.007 0.000 0.432 14 G N 1.307 110.103 108.800 -0.007 0.000 2.570 14 G HA2 0.292 4.255 3.960 0.004 0.000 0.310 14 G HA3 0.292 4.274 3.960 0.036 0.000 0.310 14 G C -2.967 171.910 174.900 -0.037 0.000 1.266 14 G CA 0.147 45.248 45.100 0.002 0.000 0.825 14 G HN 0.165 8.330 8.290 -0.028 0.108 0.483 15 E N -2.964 117.208 120.200 -0.047 0.000 2.649 15 E HA 0.215 4.621 4.350 -0.127 -0.133 0.308 15 E C -2.176 174.371 176.600 -0.088 0.000 1.017 15 E CA -0.807 55.541 56.400 -0.087 0.000 0.848 15 E CB 2.595 32.256 29.700 -0.065 0.000 1.240 15 E HN -0.040 8.306 8.360 -0.025 0.000 0.421 16 T N 1.955 116.443 114.554 -0.111 0.000 2.894 16 T HA 0.283 4.612 4.350 -0.035 0.000 0.309 16 T C -2.113 172.663 174.700 0.126 0.000 1.208 16 T CA -2.349 59.718 62.100 -0.054 0.000 1.016 16 T CB 1.329 70.055 68.868 -0.237 0.000 1.192 16 T HN 0.012 8.163 8.240 -0.149 0.000 0.491 17 T N 3.568 118.203 114.554 0.134 0.000 2.824 17 T HA 0.900 5.684 4.350 0.432 -0.176 0.280 17 T C -0.388 174.401 174.700 0.148 0.000 0.995 17 T CA -1.720 60.525 62.100 0.243 0.000 1.009 17 T CB 1.955 70.896 68.868 0.121 0.000 0.955 17 T HN 0.044 8.318 8.240 0.057 0.000 0.452 18 T N 3.843 118.475 114.554 0.130 0.000 2.907 18 T HA 0.252 4.498 4.350 -0.172 0.000 0.292 18 T C -1.481 173.180 174.700 -0.066 0.000 1.043 18 T CA -1.841 60.117 62.100 -0.238 0.000 1.003 18 T CB 2.840 71.114 68.868 -0.989 0.000 1.084 18 T HN -0.129 8.411 8.240 0.501 0.000 0.483 19 E N 6.183 126.339 120.200 -0.074 0.000 2.167 19 E HA 0.185 4.695 4.350 0.032 -0.140 0.284 19 E C -1.450 175.163 176.600 0.022 0.000 1.016 19 E CA -0.424 55.976 56.400 -0.001 0.000 0.817 19 E CB 0.940 30.631 29.700 -0.014 0.000 1.080 19 E HN 0.334 8.627 8.360 -0.112 0.000 0.397 20 A N 5.902 128.805 122.820 0.139 0.000 2.475 20 A HA 0.374 4.735 4.320 0.068 0.000 0.301 20 A C -1.890 175.821 177.584 0.212 0.000 1.059 20 A CA -0.613 51.521 52.037 0.161 0.000 0.710 20 A CB 2.590 21.710 19.000 0.200 0.000 1.288 20 A HN 0.475 8.742 8.150 0.194 0.000 0.408 21 V N 1.718 121.715 119.914 0.139 0.000 2.951 21 V HA -0.043 4.151 4.120 0.123 0.000 0.255 21 V C -0.864 175.330 176.094 0.167 0.000 1.088 21 V CA 0.818 63.195 62.300 0.128 0.000 1.109 21 V CB 0.134 32.001 31.823 0.073 0.000 0.724 21 V HN 0.354 8.601 8.190 0.095 0.000 0.471 22 D N -4.659 115.848 120.400 0.177 0.000 2.626 22 D HA 0.035 4.794 4.640 0.199 0.000 0.278 22 D C -0.865 175.535 176.300 0.167 0.000 1.211 22 D CA -1.258 52.842 54.000 0.167 0.000 0.903 22 D CB 1.431 42.287 40.800 0.094 0.000 1.408 22 D HN -0.780 7.655 8.370 0.158 0.030 0.454 23 A N -2.279 120.622 122.820 0.136 0.000 1.968 23 A HA -0.152 4.340 4.320 0.286 0.000 0.217 23 A C 1.034 178.742 177.584 0.206 0.000 1.169 23 A CA 2.443 54.599 52.037 0.199 0.000 0.638 23 A CB 0.083 19.078 19.000 -0.008 0.000 0.812 23 A HN 0.299 8.509 8.150 0.101 0.000 0.446 24 A N -1.525 121.357 122.820 0.102 0.000 1.835 24 A HA -0.352 4.014 4.320 0.077 0.000 0.215 24 A C 1.717 179.322 177.584 0.036 0.000 1.199 24 A CA 2.655 54.731 52.037 0.066 0.000 0.615 24 A CB -1.289 17.729 19.000 0.031 0.000 0.838 24 A HN -0.242 7.967 8.150 0.076 -0.013 0.444 25 T N -0.626 113.942 114.554 0.023 0.000 2.897 25 T HA -0.349 3.980 4.350 -0.035 0.000 0.271 25 T C 1.677 176.344 174.700 -0.056 0.000 1.084 25 T CA 3.217 65.307 62.100 -0.016 0.000 1.123 25 T CB -0.362 68.504 68.868 -0.003 0.000 0.865 25 T HN 0.118 8.747 8.240 0.037 -0.366 0.496 26 A N 0.075 122.882 122.820 -0.020 0.000 1.968 26 A HA -0.162 4.043 4.320 -0.192 0.000 0.217 26 A C 1.897 179.312 177.584 -0.281 0.000 1.169 26 A CA 3.073 55.030 52.037 -0.133 0.000 0.638 26 A CB -0.888 18.085 19.000 -0.046 0.000 0.812 26 A HN -0.477 7.568 8.150 0.051 0.136 0.446 27 E N -1.133 118.998 120.200 -0.115 0.000 2.051 27 E HA -0.437 3.752 4.350 -0.268 0.000 0.192 27 E C 2.601 179.011 176.600 -0.317 0.000 0.991 27 E CA 3.347 59.641 56.400 -0.176 0.000 0.799 27 E CB -0.076 29.626 29.700 0.005 0.000 0.748 27 E HN -0.184 8.075 8.360 0.036 0.122 0.449 28 K N -1.257 119.015 120.400 -0.213 0.000 2.116 28 K HA -0.203 3.954 4.320 -0.271 0.000 0.203 28 K C 2.493 178.991 176.600 -0.171 0.000 1.052 28 K CA 2.829 58.993 56.287 -0.206 0.000 0.952 28 K CB -0.128 32.292 32.500 -0.134 0.000 0.729 28 K HN -0.794 7.370 8.250 -0.143 0.000 0.446 29 V N 1.581 121.387 119.914 -0.180 0.000 2.252 29 V HA -0.390 3.641 4.120 -0.148 0.000 0.249 29 V C 2.320 178.303 176.094 -0.185 0.000 1.056 29 V CA 3.995 66.170 62.300 -0.209 0.000 1.022 29 V CB -0.325 31.310 31.823 -0.313 0.000 0.641 29 V HN -0.020 8.063 8.190 -0.179 0.000 0.445 30 F N -2.092 117.767 119.950 -0.151 0.000 2.134 30 F HA -0.398 4.146 4.527 0.028 0.000 0.299 30 F C 1.910 177.803 175.800 0.155 0.000 1.097 30 F CA 3.787 61.779 58.000 -0.013 0.000 1.264 30 F CB -0.495 38.451 39.000 -0.090 0.000 1.001 30 F HN -0.507 7.653 8.300 -0.232 0.000 0.479 31 K N 0.229 120.676 120.400 0.078 0.000 2.074 31 K HA -0.553 3.939 4.320 0.287 0.000 0.209 31 K C 2.024 178.693 176.600 0.115 0.000 1.048 31 K CA 3.675 59.944 56.287 -0.030 0.000 0.926 31 K CB -0.426 31.787 32.500 -0.478 0.000 0.713 31 K HN -0.396 7.761 8.250 -0.156 0.000 0.444 32 Q N -2.299 117.531 119.800 0.049 0.000 2.135 32 Q HA -0.352 3.999 4.340 0.018 0.000 0.204 32 Q C 1.969 178.033 176.000 0.107 0.000 0.981 32 Q CA 3.123 58.954 55.803 0.046 0.000 0.856 32 Q CB 0.017 28.757 28.738 0.004 0.000 0.902 32 Q HN 0.268 8.338 8.270 -0.010 0.194 0.425 33 Y N 0.429 120.775 120.300 0.077 0.000 2.109 33 Y HA -0.405 4.181 4.550 0.060 0.000 0.285 33 Y C 1.724 177.702 175.900 0.129 0.000 1.131 33 Y CA 2.883 61.044 58.100 0.101 0.000 1.121 33 Y CB -0.037 38.512 38.460 0.148 0.000 0.987 33 Y HN -0.452 7.886 8.280 0.300 0.123 0.495 34 A N -1.494 121.623 122.820 0.495 0.000 1.958 34 A HA -0.555 3.982 4.320 0.361 0.000 0.221 34 A C 1.897 179.566 177.584 0.141 0.000 1.178 34 A CA 3.130 55.376 52.037 0.348 0.000 0.642 34 A CB -1.111 18.161 19.000 0.452 0.000 0.816 34 A HN 0.258 8.790 8.150 0.636 0.000 0.453 35 N N -3.107 115.667 118.700 0.123 0.000 2.104 35 N HA -0.272 4.511 4.740 0.073 0.000 0.190 35 N C 1.323 176.819 175.510 -0.023 0.000 1.024 35 N CA 2.581 55.661 53.050 0.051 0.000 0.853 35 N CB -0.129 38.379 38.487 0.035 0.000 1.008 35 N HN -0.126 8.342 8.380 0.171 0.014 0.424 36 D N -2.184 118.155 120.400 -0.102 0.000 2.392 36 D HA -0.065 4.514 4.640 -0.102 0.000 0.228 36 D C 0.476 176.683 176.300 -0.155 0.000 1.003 36 D CA 1.368 55.272 54.000 -0.159 0.000 0.917 36 D CB -0.239 40.397 40.800 -0.274 0.000 0.890 36 D HN -0.123 8.069 8.370 -0.114 0.110 0.532 37 N N -3.513 115.127 118.700 -0.101 0.000 2.325 37 N HA 0.166 4.869 4.740 -0.062 0.000 0.220 37 N C 0.268 175.775 175.510 -0.005 0.000 1.176 37 N CA 0.447 53.466 53.050 -0.052 0.000 0.861 37 N CB 2.647 41.121 38.487 -0.022 0.000 1.230 37 N HN -0.096 7.989 8.380 -0.065 0.256 0.479 38 G N -0.744 108.066 108.800 0.016 0.000 2.215 38 G HA2 -0.267 3.714 3.960 0.035 0.000 0.198 38 G HA3 -0.267 3.704 3.960 0.019 0.000 0.198 38 G C -1.126 173.804 174.900 0.049 0.000 1.047 38 G CA -0.005 45.113 45.100 0.031 0.000 0.747 38 G HN 0.155 8.358 8.290 0.020 0.099 0.495 39 V N 1.212 121.172 119.914 0.077 0.000 2.250 39 V HA 0.139 4.287 4.120 0.046 0.000 0.268 39 V C -1.882 174.301 176.094 0.147 0.000 1.043 39 V CA -0.738 61.606 62.300 0.074 0.000 0.814 39 V CB -0.238 31.613 31.823 0.047 0.000 1.072 39 V HN -0.586 7.661 8.190 0.093 0.000 0.451 40 D N 7.564 128.054 120.400 0.150 0.000 2.757 40 D HA 0.261 5.177 4.640 0.460 0.000 0.249 40 D C -1.336 175.084 176.300 0.200 0.000 1.168 40 D CA -0.472 53.686 54.000 0.264 0.000 0.870 40 D CB 2.858 43.782 40.800 0.207 0.000 1.411 40 D HN -0.135 8.295 8.370 0.101 0.000 0.525 41 G N 1.615 110.579 108.800 0.272 0.000 3.178 41 G HA2 0.067 4.119 3.960 0.153 0.000 0.134 41 G HA3 0.067 4.082 3.960 0.092 0.000 0.134 41 G C -1.649 173.393 174.900 0.235 0.000 1.143 41 G CA 0.784 45.987 45.100 0.172 0.000 1.487 41 G HN 0.060 8.640 8.290 0.484 0.000 0.711 42 E N 2.370 122.637 120.200 0.112 0.000 2.191 42 E HA 0.288 4.774 4.350 0.226 0.000 0.278 42 E C -1.180 175.443 176.600 0.038 0.000 0.972 42 E CA -1.062 55.417 56.400 0.132 0.000 0.804 42 E CB 1.653 31.378 29.700 0.042 0.000 1.110 42 E HN -0.390 7.979 8.360 0.015 0.000 0.394 43 W N 2.423 123.757 121.300 0.057 0.000 2.702 43 W HA 0.264 4.972 4.660 0.080 0.000 0.331 43 W C -0.282 176.288 176.519 0.085 0.000 1.049 43 W CA -0.685 56.713 57.345 0.089 0.000 1.230 43 W CB 2.458 31.995 29.460 0.127 0.000 1.408 43 W HN 0.314 8.734 8.180 0.399 0.000 0.492 44 T N 0.580 115.249 114.554 0.191 0.000 2.930 44 T HA 0.321 4.749 4.350 0.129 0.000 0.290 44 T C -2.239 172.466 174.700 0.008 0.000 1.052 44 T CA -2.071 60.087 62.100 0.098 0.000 1.017 44 T CB 2.653 71.520 68.868 -0.001 0.000 1.137 44 T HN 1.009 9.206 8.240 0.093 0.100 0.511 45 Y N -0.067 120.105 120.300 -0.213 0.000 2.386 45 Y HA 0.084 4.095 4.550 -0.900 0.000 0.334 45 Y C -1.884 173.828 175.900 -0.313 0.000 1.002 45 Y CA -0.391 57.397 58.100 -0.520 0.000 1.068 45 Y CB 3.477 41.626 38.460 -0.517 0.000 1.203 45 Y HN 0.078 8.388 8.280 0.050 0.000 0.443 46 D N 8.993 129.351 120.400 -0.070 0.000 2.540 46 D HA 0.143 4.812 4.640 0.048 0.000 0.251 46 D C -0.462 175.943 176.300 0.175 0.000 1.159 46 D CA -1.646 52.379 54.000 0.042 0.000 0.974 46 D CB -0.026 40.750 40.800 -0.040 0.000 0.996 46 D HN -0.038 8.055 8.370 -0.462 0.000 0.512 47 D N 4.703 125.250 120.400 0.246 0.000 2.392 47 D HA -0.155 4.717 4.640 0.387 0.000 0.228 47 D C 0.327 176.697 176.300 0.116 0.000 1.003 47 D CA 1.171 55.294 54.000 0.204 0.000 0.917 47 D CB 0.064 40.864 40.800 -0.001 0.000 0.890 47 D HN -0.145 8.339 8.370 0.190 0.000 0.532 48 A N -1.154 121.715 122.820 0.080 0.000 1.970 48 A HA 0.038 4.382 4.320 0.040 0.000 0.216 48 A C 0.813 178.428 177.584 0.051 0.000 1.170 48 A CA 2.108 54.173 52.037 0.048 0.000 0.645 48 A CB 0.674 19.690 19.000 0.027 0.000 0.816 48 A HN -0.410 7.876 8.150 0.079 -0.088 0.447 49 T N -5.871 108.720 114.554 0.061 0.000 3.399 49 T HA 0.060 4.436 4.350 0.042 0.000 0.305 49 T C -0.188 174.556 174.700 0.074 0.000 0.983 49 T CA -1.246 60.883 62.100 0.049 0.000 0.967 49 T CB 1.082 69.965 68.868 0.024 0.000 1.186 49 T HN -0.588 7.811 8.240 0.069 -0.117 0.504 50 K N -0.943 119.542 120.400 0.143 0.000 3.653 50 K HA -0.472 4.125 4.320 0.462 0.000 0.275 50 K C -1.931 174.775 176.600 0.178 0.000 0.962 50 K CA 1.280 57.716 56.287 0.247 0.000 0.773 50 K CB -2.290 30.269 32.500 0.098 0.000 1.463 50 K HN -0.201 8.146 8.250 0.161 0.000 0.450 51 T N 0.241 114.834 114.554 0.065 0.000 2.965 51 T HA 0.333 4.897 4.350 0.049 -0.184 0.306 51 T C -1.248 173.338 174.700 -0.190 0.000 0.991 51 T CA -0.618 61.473 62.100 -0.016 0.000 1.001 51 T CB 1.549 70.401 68.868 -0.027 0.000 0.984 51 T HN -0.514 7.748 8.240 0.036 0.000 0.446 52 F N 7.213 126.969 119.950 -0.323 0.000 2.403 52 F HA -0.085 4.140 4.527 -0.502 0.000 0.320 52 F C -0.224 175.352 175.800 -0.374 0.000 1.176 52 F CA 1.411 59.131 58.000 -0.468 0.000 1.206 52 F CB 2.132 40.723 39.000 -0.682 0.000 1.235 52 F HN 0.685 8.948 8.300 0.016 0.047 0.565 53 T N 1.930 116.427 114.554 -0.094 0.000 3.097 53 T HA 0.245 4.667 4.350 -0.231 -0.211 0.332 53 T C -2.368 172.166 174.700 -0.277 0.000 1.269 53 T CA -0.014 61.973 62.100 -0.188 0.000 1.076 53 T CB 2.908 71.684 68.868 -0.152 0.000 1.209 53 T HN 0.031 8.281 8.240 0.018 0.000 0.474 54 V N 5.455 125.098 119.914 -0.451 0.000 3.007 54 V HA 0.714 4.552 4.120 -0.647 -0.107 0.311 54 V C -2.721 173.110 176.094 -0.438 0.000 1.120 54 V CA -2.644 59.223 62.300 -0.722 0.000 0.980 54 V CB 4.274 35.173 31.823 -1.539 0.000 1.033 54 V HN 0.454 8.414 8.190 -0.383 0.000 0.429 55 T N 7.592 121.933 114.554 -0.356 0.000 3.031 55 T HA 0.369 4.610 4.350 -0.181 0.000 0.305 55 T C -1.127 173.492 174.700 -0.135 0.000 0.985 55 T CA -1.112 60.872 62.100 -0.194 0.000 1.008 55 T CB 2.268 71.059 68.868 -0.128 0.000 1.005 55 T HN 0.354 8.351 8.240 -0.405 0.000 0.444 56 E N 0.000 120.142 120.200 -0.096 0.000 0.000 56 E HA 0.000 4.337 4.350 -0.022 0.000 0.000 56 E CA 0.000 56.377 56.400 -0.038 0.000 0.000 56 E CB 0.000 29.689 29.700 -0.019 0.000 0.000 56 E HN 0.000 8.299 8.360 -0.102 0.000 0.000