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 2kq4_4_X DATA FIRST_RESID 1 DATA SEQUENCE MQYKLILNGK 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 4.418 4.480 -0.104 0.000 0.227 1 M C 0.000 176.176 176.300 -0.206 0.000 1.140 1 M CA 0.000 55.214 55.300 -0.143 0.000 0.988 1 M CB 0.000 32.478 32.600 -0.203 0.000 1.302 2 Q N -2.117 117.506 119.800 -0.295 0.000 2.375 2 Q HA 0.698 5.122 4.340 -0.112 -0.152 0.271 2 Q C -1.961 173.822 176.000 -0.361 0.000 1.074 2 Q CA -1.298 54.377 55.803 -0.214 0.000 0.808 2 Q CB 3.434 32.130 28.738 -0.069 0.000 1.327 2 Q HN -0.089 8.007 8.270 -0.290 0.000 0.441 3 Y N 1.077 121.443 120.300 0.109 0.000 2.468 3 Y HA 0.204 4.838 4.550 0.139 0.000 0.342 3 Y C -1.232 174.709 175.900 0.069 0.000 1.021 3 Y CA -1.244 56.917 58.100 0.101 0.000 1.079 3 Y CB 3.941 42.398 38.460 -0.005 0.000 1.226 3 Y HN 0.131 8.538 8.280 0.211 0.000 0.460 4 K N 2.190 122.698 120.400 0.179 0.000 2.323 4 K HA 0.564 5.067 4.320 0.058 -0.148 0.259 4 K C -2.222 174.313 176.600 -0.108 0.000 0.947 4 K CA -1.523 54.789 56.287 0.042 0.000 0.819 4 K CB 3.597 36.146 32.500 0.081 0.000 1.109 4 K HN 0.036 8.461 8.250 0.291 0.000 0.429 5 L N 7.418 128.448 121.223 -0.322 0.000 2.296 5 L HA 0.723 5.104 4.340 -0.143 -0.127 0.286 5 L C -2.657 174.191 176.870 -0.037 0.000 1.023 5 L CA -2.072 52.590 54.840 -0.296 0.000 0.812 5 L CB 2.944 44.549 42.059 -0.756 0.000 1.223 5 L HN 1.222 9.189 8.230 -0.236 0.122 0.421 6 I N 5.369 125.935 120.570 -0.006 0.000 2.353 6 I HA 0.120 4.307 4.170 0.029 0.000 0.293 6 I C -1.410 174.699 176.117 -0.014 0.000 0.992 6 I CA -2.839 58.464 61.300 0.006 0.000 1.268 6 I CB 0.256 38.255 38.000 -0.002 0.000 1.387 6 I HN 0.600 8.808 8.210 -0.003 0.000 0.478 7 L N 6.723 127.957 121.223 0.017 0.000 2.261 7 L HA 0.107 4.425 4.340 -0.036 0.000 0.289 7 L C -1.262 175.590 176.870 -0.031 0.000 1.059 7 L CA 0.100 54.940 54.840 0.000 0.000 0.816 7 L CB -0.269 41.825 42.059 0.059 0.000 1.191 7 L HN 0.182 8.436 8.230 0.041 0.000 0.431 8 N N 3.236 121.891 118.700 -0.075 0.000 2.716 8 N HA 0.210 4.923 4.740 -0.045 0.000 0.253 8 N C -1.810 173.648 175.510 -0.086 0.000 1.170 8 N CA -1.315 51.693 53.050 -0.070 0.000 0.807 8 N CB 0.657 39.099 38.487 -0.074 0.000 1.183 8 N HN -0.484 7.826 8.380 -0.118 0.000 0.524 9 G N 0.431 109.192 108.800 -0.065 0.000 3.234 9 G HA2 0.497 4.410 3.960 -0.079 0.000 0.159 9 G HA3 0.497 4.541 3.960 -0.064 -0.123 0.159 9 G C -0.858 174.016 174.900 -0.043 0.000 1.175 9 G CA -0.876 44.185 45.100 -0.065 0.000 0.900 9 G HN -0.407 7.855 8.290 -0.048 0.000 0.621 10 K N -0.647 119.732 120.400 -0.036 0.000 2.078 10 K HA -0.002 4.303 4.320 -0.025 0.000 0.203 10 K C 1.156 177.744 176.600 -0.019 0.000 1.043 10 K CA 2.446 58.718 56.287 -0.026 0.000 0.960 10 K CB 0.843 33.330 32.500 -0.022 0.000 0.761 10 K HN 0.112 8.604 8.250 -0.039 -0.265 0.448 11 T N -4.692 109.851 114.554 -0.018 0.000 3.337 11 T HA 0.059 4.404 4.350 -0.009 0.000 0.299 11 T C -0.882 173.813 174.700 -0.009 0.000 0.998 11 T CA -0.402 61.691 62.100 -0.012 0.000 0.948 11 T CB 0.906 69.768 68.868 -0.009 0.000 1.170 11 T HN -0.032 8.195 8.240 -0.022 0.000 0.508 12 L N 1.743 122.959 121.223 -0.013 0.000 2.441 12 L HA 0.216 4.559 4.340 0.005 0.000 0.270 12 L C -2.484 174.386 176.870 -0.000 0.000 0.973 12 L CA 0.359 55.196 54.840 -0.005 0.000 0.842 12 L CB 1.742 43.791 42.059 -0.017 0.000 1.239 12 L HN -0.296 7.922 8.230 -0.019 0.000 0.406 13 K N 3.437 123.845 120.400 0.015 0.000 2.468 13 K HA 0.640 5.174 4.320 0.014 -0.206 0.252 13 K C -0.827 175.796 176.600 0.039 0.000 0.932 13 K CA -0.846 55.452 56.287 0.018 0.000 0.794 13 K CB 2.917 35.421 32.500 0.007 0.000 1.241 13 K HN 0.145 8.406 8.250 0.019 0.000 0.428 14 G N 1.484 110.313 108.800 0.050 0.000 2.356 14 G HA2 -0.050 3.939 3.960 0.048 0.000 0.281 14 G HA3 -0.050 3.958 3.960 0.080 0.000 0.281 14 G C -2.777 172.166 174.900 0.071 0.000 1.246 14 G CA 0.824 45.962 45.100 0.063 0.000 0.889 14 G HN -0.289 8.027 8.290 0.042 0.000 0.486 15 E N -0.284 119.966 120.200 0.083 0.000 2.343 15 E HA 0.739 5.253 4.350 0.079 -0.116 0.270 15 E C -1.196 175.470 176.600 0.110 0.000 0.895 15 E CA -1.335 55.114 56.400 0.083 0.000 0.767 15 E CB 4.087 33.823 29.700 0.060 0.000 1.248 15 E HN -0.029 8.381 8.360 0.083 0.000 0.440 16 T N 4.566 119.201 114.554 0.135 0.000 3.071 16 T HA 0.279 4.697 4.350 0.113 0.000 0.311 16 T C -1.703 173.175 174.700 0.297 0.000 1.042 16 T CA 0.110 62.328 62.100 0.197 0.000 1.028 16 T CB 2.784 71.826 68.868 0.291 0.000 1.068 16 T HN 0.609 8.914 8.240 0.108 0.000 0.451 17 T N 6.806 121.514 114.554 0.258 0.000 2.906 17 T HA 0.940 5.738 4.350 0.437 -0.185 0.295 17 T C -1.235 173.601 174.700 0.226 0.000 1.075 17 T CA -1.290 60.989 62.100 0.299 0.000 1.005 17 T CB 3.310 72.263 68.868 0.143 0.000 1.136 17 T HN 0.186 8.513 8.240 0.145 0.000 0.498 18 T N 2.093 116.799 114.554 0.254 0.000 2.894 18 T HA 0.207 4.540 4.350 -0.028 0.000 0.309 18 T C -2.375 172.365 174.700 0.067 0.000 1.208 18 T CA -1.225 60.899 62.100 0.040 0.000 1.016 18 T CB 1.154 69.898 68.868 -0.207 0.000 1.192 18 T HN 0.289 8.753 8.240 0.373 0.000 0.491 19 E N 5.577 125.780 120.200 0.004 0.000 2.055 19 E HA 0.318 4.787 4.350 0.006 -0.115 0.274 19 E C -1.540 175.067 176.600 0.012 0.000 0.949 19 E CA -0.946 55.457 56.400 0.004 0.000 0.775 19 E CB 0.182 29.874 29.700 -0.014 0.000 1.097 19 E HN 0.184 8.525 8.360 -0.032 0.000 0.404 20 A N 5.282 128.137 122.820 0.059 0.000 2.527 20 A HA 0.217 4.557 4.320 0.034 0.000 0.293 20 A C -2.077 175.571 177.584 0.106 0.000 1.117 20 A CA -0.795 51.291 52.037 0.081 0.000 0.723 20 A CB 2.530 21.600 19.000 0.118 0.000 1.313 20 A HN 0.292 8.483 8.150 0.069 0.000 0.411 21 V N -1.203 118.767 119.914 0.092 0.000 2.500 21 V HA -0.031 4.133 4.120 0.074 0.000 0.243 21 V C -0.806 175.386 176.094 0.163 0.000 1.039 21 V CA 1.659 64.015 62.300 0.094 0.000 1.053 21 V CB 0.571 32.427 31.823 0.055 0.000 0.695 21 V HN 0.038 8.268 8.190 0.066 0.000 0.463 22 D N -2.082 118.410 120.400 0.154 0.000 2.217 22 D HA 0.083 4.833 4.640 0.184 0.000 0.248 22 D C 0.429 176.811 176.300 0.136 0.000 1.008 22 D CA -0.991 53.099 54.000 0.151 0.000 0.914 22 D CB 1.575 42.415 40.800 0.066 0.000 1.182 22 D HN -0.500 7.934 8.370 0.107 0.000 0.451 23 A N 2.617 125.466 122.820 0.050 0.000 1.898 23 A HA -0.083 3.558 4.320 -1.132 0.000 0.214 23 A C 1.050 178.433 177.584 -0.335 0.000 1.183 23 A CA 2.953 54.756 52.037 -0.390 0.000 0.622 23 A CB -0.029 18.919 19.000 -0.086 0.000 0.824 23 A HN 0.508 8.742 8.150 0.140 0.000 0.444 24 A N -2.391 120.365 122.820 -0.107 0.000 1.933 24 A HA -0.204 4.207 4.320 -0.094 -0.148 0.218 24 A C 1.764 179.265 177.584 -0.137 0.000 1.175 24 A CA 2.763 54.744 52.037 -0.093 0.000 0.628 24 A CB -0.963 18.022 19.000 -0.024 0.000 0.814 24 A HN -0.288 8.017 8.150 -0.020 -0.167 0.444 25 T N -1.764 112.727 114.554 -0.106 0.000 2.833 25 T HA -0.343 3.946 4.350 -0.101 0.000 0.269 25 T C 1.422 176.024 174.700 -0.163 0.000 1.054 25 T CA 3.068 65.105 62.100 -0.105 0.000 1.135 25 T CB -0.292 68.542 68.868 -0.055 0.000 0.869 25 T HN -0.085 8.114 8.240 -0.070 0.000 0.466 26 A N -0.079 122.619 122.820 -0.204 0.000 1.930 26 A HA -0.247 3.932 4.320 -0.235 0.000 0.217 26 A C 1.220 178.625 177.584 -0.298 0.000 1.175 26 A CA 2.756 54.647 52.037 -0.244 0.000 0.627 26 A CB -0.681 18.215 19.000 -0.174 0.000 0.815 26 A HN -0.650 7.274 8.150 -0.205 0.102 0.443 27 E N -2.387 117.603 120.200 -0.351 0.000 2.204 27 E HA -0.355 3.842 4.350 -0.256 0.000 0.195 27 E C 1.820 178.261 176.600 -0.266 0.000 0.990 27 E CA 3.208 59.416 56.400 -0.320 0.000 0.821 27 E CB -0.519 28.993 29.700 -0.313 0.000 0.750 27 E HN -0.285 7.735 8.360 -0.389 0.106 0.477 28 K N -1.189 119.070 120.400 -0.235 0.000 2.063 28 K HA -0.283 3.930 4.320 -0.179 0.000 0.208 28 K C 2.432 178.916 176.600 -0.194 0.000 1.048 28 K CA 3.071 59.242 56.287 -0.192 0.000 0.928 28 K CB -0.379 32.028 32.500 -0.154 0.000 0.713 28 K HN -0.701 7.276 8.250 -0.228 0.137 0.442 29 V N -0.384 119.357 119.914 -0.288 0.000 2.283 29 V HA -0.346 3.654 4.120 -0.200 0.000 0.243 29 V C 1.999 177.960 176.094 -0.221 0.000 1.039 29 V CA 3.360 65.463 62.300 -0.329 0.000 1.016 29 V CB -0.598 30.883 31.823 -0.569 0.000 0.650 29 V HN -0.682 7.302 8.190 -0.340 0.003 0.449 30 F N -0.843 119.064 119.950 -0.072 0.000 2.134 30 F HA -0.406 4.284 4.527 0.272 0.000 0.299 30 F C 2.430 178.279 175.800 0.083 0.000 1.097 30 F CA 4.155 62.206 58.000 0.085 0.000 1.264 30 F CB -1.069 37.922 39.000 -0.015 0.000 1.001 30 F HN -0.562 7.398 8.300 -0.566 0.000 0.479 31 K N -2.310 118.016 120.400 -0.123 0.000 2.062 31 K HA -0.349 3.774 4.320 -0.328 0.000 0.205 31 K C 2.440 179.039 176.600 -0.003 0.000 1.051 31 K CA 3.403 59.519 56.287 -0.285 0.000 0.941 31 K CB -0.260 31.925 32.500 -0.525 0.000 0.719 31 K HN 0.604 8.611 8.250 -0.194 0.127 0.440 32 Q N -0.951 118.844 119.800 -0.008 0.000 2.172 32 Q HA -0.243 4.104 4.340 0.011 0.000 0.200 32 Q C 2.127 178.186 176.000 0.099 0.000 0.964 32 Q CA 2.459 58.277 55.803 0.025 0.000 0.855 32 Q CB -0.199 28.533 28.738 -0.011 0.000 0.918 32 Q HN -0.324 7.912 8.270 -0.057 0.000 0.444 33 Y N 1.364 121.681 120.300 0.028 0.000 2.242 33 Y HA -0.169 4.586 4.550 0.026 -0.189 0.291 33 Y C 1.187 177.163 175.900 0.127 0.000 1.137 33 Y CA 2.134 60.271 58.100 0.062 0.000 1.181 33 Y CB -0.209 38.289 38.460 0.064 0.000 0.989 33 Y HN 0.519 8.728 8.280 0.232 0.211 0.527 34 A N -1.287 121.544 122.820 0.018 0.000 1.908 34 A HA -0.484 3.801 4.320 -0.245 -0.112 0.218 34 A C 1.845 179.384 177.584 -0.076 0.000 1.181 34 A CA 3.446 55.466 52.037 -0.028 0.000 0.627 34 A CB -0.885 18.336 19.000 0.369 0.000 0.818 34 A HN -0.013 8.286 8.150 0.269 0.013 0.445 35 N N -3.341 115.359 118.700 -0.001 0.000 2.188 35 N HA -0.303 4.439 4.740 0.003 0.000 0.184 35 N C 1.603 177.081 175.510 -0.053 0.000 1.018 35 N CA 3.086 56.132 53.050 -0.008 0.000 0.858 35 N CB 0.273 38.771 38.487 0.019 0.000 0.989 35 N HN -0.578 7.831 8.380 0.049 0.000 0.426 36 D N -0.891 119.462 120.400 -0.078 0.000 2.178 36 D HA -0.211 4.413 4.640 -0.027 0.000 0.202 36 D C 1.480 177.702 176.300 -0.130 0.000 0.974 36 D CA 2.512 56.473 54.000 -0.065 0.000 0.841 36 D CB -0.401 40.407 40.800 0.014 0.000 0.953 36 D HN -0.434 7.801 8.370 -0.067 0.095 0.478 37 N N -1.855 116.658 118.700 -0.311 0.000 2.405 37 N HA -0.080 4.564 4.740 -0.159 0.000 0.175 37 N C 1.168 176.587 175.510 -0.151 0.000 1.051 37 N CA 0.126 53.005 53.050 -0.285 0.000 0.899 37 N CB 0.727 38.859 38.487 -0.591 0.000 1.000 37 N HN -0.084 7.921 8.380 -0.436 0.113 0.451 38 G N -0.890 107.834 108.800 -0.128 0.000 2.436 38 G HA2 -0.220 3.711 3.960 -0.048 0.000 0.204 38 G HA3 -0.220 3.706 3.960 -0.056 0.000 0.204 38 G C -1.136 173.731 174.900 -0.055 0.000 1.026 38 G CA -0.483 44.577 45.100 -0.067 0.000 0.658 38 G HN -0.019 8.181 8.290 -0.150 0.000 0.499 39 V N 4.337 124.206 119.914 -0.075 0.000 2.387 39 V HA -0.069 4.286 4.120 -0.049 -0.265 0.260 39 V C -1.704 174.368 176.094 -0.037 0.000 1.054 39 V CA 0.183 62.447 62.300 -0.060 0.000 0.967 39 V CB -0.546 31.232 31.823 -0.074 0.000 1.036 39 V HN -0.238 8.118 8.190 -0.107 -0.230 0.481 40 D N 9.015 129.408 120.400 -0.011 0.000 2.505 40 D HA 0.165 4.873 4.640 0.113 0.000 0.250 40 D C -1.200 175.105 176.300 0.009 0.000 1.164 40 D CA -0.830 53.203 54.000 0.055 0.000 0.870 40 D CB 2.359 43.215 40.800 0.094 0.000 1.160 40 D HN -0.449 8.093 8.370 -0.019 -0.183 0.549 41 G N 1.518 110.274 108.800 -0.074 0.000 3.085 41 G HA2 0.319 4.264 3.960 -0.025 0.000 0.264 41 G HA3 0.319 4.299 3.960 -0.157 -0.113 0.264 41 G C -1.884 172.943 174.900 -0.122 0.000 1.206 41 G CA -0.605 44.434 45.100 -0.103 0.000 0.809 41 G HN -0.262 7.929 8.290 -0.164 0.000 0.592 42 E N -0.625 119.504 120.200 -0.118 0.000 2.360 42 E HA 0.008 4.426 4.350 0.113 0.000 0.269 42 E C -0.086 176.418 176.600 -0.160 0.000 1.022 42 E CA 0.126 56.508 56.400 -0.030 0.000 0.887 42 E CB 0.944 30.639 29.700 -0.009 0.000 0.990 42 E HN 0.212 8.419 8.360 -0.114 0.085 0.426 43 W N 1.836 123.161 121.300 0.042 0.000 2.497 43 W HA 0.723 5.598 4.660 0.066 -0.175 0.359 43 W C 0.645 177.185 176.519 0.034 0.000 1.131 43 W CA -0.465 56.916 57.345 0.061 0.000 1.280 43 W CB 2.367 31.887 29.460 0.099 0.000 1.319 43 W HN 0.129 8.546 8.180 0.396 0.000 0.626 44 T N 0.085 114.812 114.554 0.287 0.000 2.769 44 T HA 0.179 4.593 4.350 0.106 0.000 0.306 44 T C -2.525 172.181 174.700 0.011 0.000 1.400 44 T CA -0.914 61.252 62.100 0.110 0.000 1.007 44 T CB 1.310 70.192 68.868 0.023 0.000 1.392 44 T HN 0.408 8.891 8.240 0.407 0.000 0.500 45 Y N 2.319 122.428 120.300 -0.318 0.000 2.457 45 Y HA 0.286 4.544 4.550 -0.784 -0.177 0.322 45 Y C -2.621 173.046 175.900 -0.388 0.000 1.218 45 Y CA -0.872 56.814 58.100 -0.690 0.000 1.116 45 Y CB 2.522 40.184 38.460 -1.331 0.000 1.335 45 Y HN 0.036 8.259 8.280 -0.096 0.000 0.452 46 D N 6.717 126.726 120.400 -0.652 0.000 2.471 46 D HA 0.209 4.436 4.640 -0.689 0.000 0.245 46 D C -0.406 175.526 176.300 -0.615 0.000 1.116 46 D CA -1.470 52.157 54.000 -0.623 0.000 0.853 46 D CB 2.253 42.913 40.800 -0.232 0.000 1.123 46 D HN -0.074 8.191 8.370 -0.175 0.000 0.540 47 D N 7.444 127.376 120.400 -0.780 0.000 2.350 47 D HA -0.265 4.563 4.640 0.314 0.000 0.216 47 D C 0.345 176.666 176.300 0.035 0.000 0.968 47 D CA 1.778 55.697 54.000 -0.135 0.000 0.894 47 D CB 0.201 40.971 40.800 -0.049 0.000 0.909 47 D HN 0.538 8.376 8.370 -0.887 0.000 0.520 48 A N -3.219 119.568 122.820 -0.056 0.000 2.167 48 A HA -0.004 4.323 4.320 0.012 0.000 0.214 48 A C 0.818 178.418 177.584 0.026 0.000 1.151 48 A CA 1.790 53.822 52.037 -0.009 0.000 0.735 48 A CB -0.096 18.880 19.000 -0.039 0.000 0.802 48 A HN 0.186 8.602 8.150 -0.156 -0.359 0.467 49 T N -6.421 108.165 114.554 0.053 0.000 3.058 49 T HA 0.137 4.523 4.350 0.061 0.000 0.278 49 T C 0.225 175.026 174.700 0.169 0.000 0.974 49 T CA -1.303 60.845 62.100 0.080 0.000 0.893 49 T CB 1.521 70.418 68.868 0.047 0.000 1.138 49 T HN -0.612 7.482 8.240 0.039 0.170 0.529 50 K N -1.627 118.956 120.400 0.304 0.000 3.490 50 K HA -0.381 4.488 4.320 0.915 0.000 0.273 50 K C -1.626 175.263 176.600 0.482 0.000 0.916 50 K CA 1.014 57.602 56.287 0.501 0.000 0.718 50 K CB -2.484 30.116 32.500 0.167 0.000 1.477 50 K HN -0.224 8.084 8.250 0.287 0.114 0.452 51 T N -0.626 114.217 114.554 0.480 0.000 3.071 51 T HA 0.592 5.340 4.350 0.359 -0.183 0.311 51 T C -1.594 173.282 174.700 0.293 0.000 1.042 51 T CA 0.126 62.433 62.100 0.344 0.000 1.028 51 T CB 3.052 72.021 68.868 0.169 0.000 1.068 51 T HN -0.764 7.774 8.240 0.497 0.000 0.451 52 F N 6.270 126.235 119.950 0.024 0.000 2.483 52 F HA 0.535 5.302 4.527 0.172 -0.137 0.329 52 F C -0.829 174.966 175.800 -0.009 0.000 1.064 52 F CA -2.079 55.943 58.000 0.037 0.000 0.986 52 F CB 3.801 42.747 39.000 -0.090 0.000 1.218 52 F HN 1.129 9.557 8.300 0.413 0.120 0.484 53 T N -0.809 113.828 114.554 0.138 0.000 3.105 53 T HA 0.258 4.707 4.350 -0.084 -0.150 0.321 53 T C -2.084 172.426 174.700 -0.317 0.000 1.135 53 T CA -0.662 61.396 62.100 -0.070 0.000 1.053 53 T CB 2.633 71.467 68.868 -0.056 0.000 1.133 53 T HN 0.178 8.541 8.240 0.205 0.000 0.463 54 V N 5.745 125.301 119.914 -0.597 0.000 2.384 54 V HA 0.635 4.338 4.120 -1.063 -0.221 0.287 54 V C -2.554 173.249 176.094 -0.485 0.000 1.020 54 V CA -2.130 59.590 62.300 -0.967 0.000 0.850 54 V CB 2.912 33.758 31.823 -1.628 0.000 0.987 54 V HN -0.124 7.879 8.190 -0.436 -0.074 0.436 55 T N 9.708 124.043 114.554 -0.365 0.000 2.840 55 T HA 0.815 5.308 4.350 -0.182 -0.252 0.287 55 T C -1.052 173.554 174.700 -0.156 0.000 0.991 55 T CA -2.747 59.231 62.100 -0.203 0.000 0.964 55 T CB 1.289 70.075 68.868 -0.137 0.000 0.954 55 T HN 0.620 8.619 8.240 -0.402 0.000 0.438 56 E N 0.000 120.129 120.200 -0.118 0.000 0.000 56 E HA 0.000 4.310 4.350 -0.066 0.000 0.000 56 E CA 0.000 56.356 56.400 -0.074 0.000 0.000 56 E CB 0.000 29.663 29.700 -0.062 0.000 0.000 56 E HN 0.000 8.289 8.360 -0.118 0.000 0.000