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 2kwd_1_C 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 4.426 4.480 -0.090 0.000 0.227 1 M C 0.000 176.178 176.300 -0.204 0.000 1.140 1 M CA 0.000 55.221 55.300 -0.131 0.000 0.988 1 M CB 0.000 32.486 32.600 -0.191 0.000 1.302 2 Q N -1.296 118.329 119.800 -0.292 0.000 2.375 2 Q HA 0.817 5.336 4.340 -0.009 -0.185 0.271 2 Q C -1.015 174.809 176.000 -0.294 0.000 1.074 2 Q CA -1.213 54.488 55.803 -0.170 0.000 0.808 2 Q CB 3.699 32.433 28.738 -0.007 0.000 1.327 2 Q HN -0.020 8.090 8.270 -0.266 0.000 0.441 3 Y N 0.702 121.163 120.300 0.268 0.000 2.509 3 Y HA 0.390 5.320 4.550 0.321 -0.188 0.341 3 Y C -1.018 175.063 175.900 0.301 0.000 1.038 3 Y CA -2.259 56.065 58.100 0.373 0.000 1.089 3 Y CB 3.218 42.060 38.460 0.636 0.000 1.241 3 Y HN 0.504 9.158 8.280 0.623 0.000 0.468 4 K N 1.554 122.185 120.400 0.385 0.000 2.323 4 K HA 0.679 5.241 4.320 0.115 -0.173 0.259 4 K C -2.039 174.570 176.600 0.015 0.000 0.947 4 K CA -1.888 54.488 56.287 0.147 0.000 0.819 4 K CB 3.630 36.194 32.500 0.108 0.000 1.109 4 K HN 0.686 9.203 8.250 0.445 0.000 0.429 5 L N 7.434 128.468 121.223 -0.315 0.000 2.296 5 L HA 0.648 5.151 4.340 -0.103 -0.225 0.286 5 L C -1.624 175.166 176.870 -0.134 0.000 1.023 5 L CA -2.162 52.466 54.840 -0.354 0.000 0.812 5 L CB 2.310 43.764 42.059 -1.008 0.000 1.223 5 L HN 1.108 8.991 8.230 -0.342 0.143 0.421 6 I N 6.452 126.992 120.570 -0.050 0.000 2.353 6 I HA 0.120 4.403 4.170 -0.024 -0.127 0.293 6 I C -1.338 174.751 176.117 -0.047 0.000 0.992 6 I CA -2.374 58.906 61.300 -0.034 0.000 1.268 6 I CB 0.374 38.360 38.000 -0.023 0.000 1.387 6 I HN 0.831 9.033 8.210 -0.014 0.000 0.478 7 L N 6.565 127.776 121.223 -0.021 0.000 2.261 7 L HA 0.100 4.415 4.340 -0.041 0.000 0.289 7 L C -1.242 175.605 176.870 -0.039 0.000 1.059 7 L CA 0.211 55.040 54.840 -0.018 0.000 0.816 7 L CB -0.181 41.900 42.059 0.038 0.000 1.191 7 L HN 0.263 8.489 8.230 -0.007 0.000 0.431 8 N N 3.220 121.874 118.700 -0.078 0.000 2.716 8 N HA 0.214 4.925 4.740 -0.048 0.000 0.253 8 N C -1.798 173.660 175.510 -0.087 0.000 1.170 8 N CA -1.291 51.715 53.050 -0.073 0.000 0.807 8 N CB 0.574 39.011 38.487 -0.082 0.000 1.183 8 N HN -0.421 7.889 8.380 -0.118 0.000 0.524 9 G N 0.836 109.601 108.800 -0.059 0.000 3.262 9 G HA2 0.529 4.443 3.960 -0.074 0.000 0.229 9 G HA3 0.529 4.527 3.960 -0.048 -0.067 0.229 9 G C -0.861 174.018 174.900 -0.036 0.000 1.280 9 G CA -1.221 43.846 45.100 -0.056 0.000 0.951 9 G HN -0.383 7.883 8.290 -0.041 0.000 0.589 10 K N -0.636 119.747 120.400 -0.028 0.000 2.001 10 K HA -0.199 4.109 4.320 -0.021 0.000 0.208 10 K C 1.122 177.714 176.600 -0.014 0.000 1.048 10 K CA 3.062 59.337 56.287 -0.020 0.000 0.932 10 K CB 0.367 32.858 32.500 -0.015 0.000 0.715 10 K HN 0.260 8.788 8.250 -0.028 -0.295 0.437 11 T N -7.134 107.414 114.554 -0.011 0.000 3.009 11 T HA 0.062 4.409 4.350 -0.006 0.000 0.267 11 T C -0.849 173.850 174.700 -0.001 0.000 0.942 11 T CA -0.382 61.715 62.100 -0.006 0.000 0.883 11 T CB 0.732 69.597 68.868 -0.004 0.000 1.192 11 T HN -0.253 7.980 8.240 -0.012 0.000 0.524 12 L N 3.587 124.809 121.223 -0.002 0.000 2.283 12 L HA 0.113 4.463 4.340 0.016 0.000 0.287 12 L C -1.796 175.081 176.870 0.011 0.000 1.073 12 L CA 0.014 54.860 54.840 0.010 0.000 0.822 12 L CB 0.133 42.199 42.059 0.012 0.000 1.186 12 L HN -0.044 8.181 8.230 -0.008 0.000 0.436 13 K N 3.712 124.122 120.400 0.017 0.000 2.468 13 K HA 0.603 5.155 4.320 0.008 -0.227 0.252 13 K C -0.752 175.863 176.600 0.025 0.000 0.932 13 K CA -0.873 55.422 56.287 0.013 0.000 0.794 13 K CB 3.165 35.666 32.500 0.002 0.000 1.241 13 K HN 0.010 8.272 8.250 0.021 0.000 0.428 14 G N 1.989 110.804 108.800 0.025 0.000 2.392 14 G HA2 -0.071 3.903 3.960 0.023 0.000 0.260 14 G HA3 -0.071 3.915 3.960 0.043 0.000 0.260 14 G C -2.777 172.137 174.900 0.024 0.000 1.226 14 G CA 0.808 45.926 45.100 0.030 0.000 0.913 14 G HN -0.307 7.994 8.290 0.017 0.000 0.483 15 E N -0.232 119.985 120.200 0.028 0.000 2.336 15 E HA 0.879 5.333 4.350 0.004 -0.101 0.267 15 E C -0.994 175.617 176.600 0.018 0.000 0.906 15 E CA -1.998 54.411 56.400 0.016 0.000 0.781 15 E CB 4.059 33.769 29.700 0.017 0.000 1.261 15 E HN 0.003 8.384 8.360 0.034 0.000 0.436 16 T N 0.273 114.823 114.554 -0.006 0.000 2.923 16 T HA 0.407 4.778 4.350 0.036 0.000 0.311 16 T C -1.723 173.015 174.700 0.064 0.000 1.183 16 T CA -0.723 61.386 62.100 0.015 0.000 1.020 16 T CB 2.377 71.234 68.868 -0.019 0.000 1.165 16 T HN 0.295 8.518 8.240 -0.028 0.000 0.482 17 T N 3.553 118.242 114.554 0.225 0.000 2.843 17 T HA 0.852 5.626 4.350 0.399 -0.185 0.302 17 T C -1.243 173.694 174.700 0.395 0.000 1.232 17 T CA -1.171 61.130 62.100 0.334 0.000 1.009 17 T CB 3.540 72.515 68.868 0.177 0.000 1.254 17 T HN 0.150 8.504 8.240 0.189 0.000 0.504 18 T N 1.313 116.123 114.554 0.427 0.000 2.889 18 T HA 0.205 4.586 4.350 0.052 0.000 0.315 18 T C -2.489 172.348 174.700 0.228 0.000 1.291 18 T CA -0.670 61.526 62.100 0.159 0.000 1.028 18 T CB 2.122 70.856 68.868 -0.224 0.000 1.235 18 T HN 0.206 8.758 8.240 0.519 0.000 0.491 19 E N 5.940 126.209 120.200 0.115 0.000 2.109 19 E HA 0.476 5.067 4.350 0.149 -0.152 0.278 19 E C -1.376 175.309 176.600 0.142 0.000 0.954 19 E CA -1.386 55.089 56.400 0.125 0.000 0.779 19 E CB 1.232 30.965 29.700 0.056 0.000 1.093 19 E HN 0.224 8.607 8.360 0.038 0.000 0.401 20 A N 6.313 129.306 122.820 0.288 0.000 2.609 20 A HA 0.382 4.774 4.320 0.119 0.000 0.291 20 A C -1.691 176.072 177.584 0.298 0.000 1.096 20 A CA -0.687 51.504 52.037 0.255 0.000 0.684 20 A CB 2.382 21.487 19.000 0.175 0.000 1.282 20 A HN 0.668 9.036 8.150 0.365 0.000 0.412 21 V N -0.845 119.177 119.914 0.180 0.000 2.446 21 V HA -0.072 4.132 4.120 0.140 0.000 0.244 21 V C -1.054 175.177 176.094 0.228 0.000 1.039 21 V CA 1.992 64.386 62.300 0.157 0.000 1.045 21 V CB 0.523 32.396 31.823 0.083 0.000 0.681 21 V HN 0.313 8.571 8.190 0.114 0.000 0.459 22 D N -2.856 117.651 120.400 0.179 0.000 2.299 22 D HA 0.078 4.838 4.640 0.200 0.000 0.243 22 D C 0.342 176.636 176.300 -0.010 0.000 0.982 22 D CA -1.281 52.799 54.000 0.134 0.000 0.924 22 D CB 1.898 42.718 40.800 0.033 0.000 1.238 22 D HN -0.511 7.926 8.370 0.112 0.000 0.484 23 A N 3.183 125.980 122.820 -0.038 0.000 1.872 23 A HA -0.211 3.473 4.320 -1.060 0.000 0.214 23 A C 0.996 178.351 177.584 -0.380 0.000 1.187 23 A CA 3.057 54.847 52.037 -0.412 0.000 0.614 23 A CB -0.124 18.706 19.000 -0.283 0.000 0.826 23 A HN 0.496 8.711 8.150 0.107 0.000 0.442 24 A N -3.242 119.463 122.820 -0.193 0.000 1.940 24 A HA -0.293 4.083 4.320 -0.155 -0.148 0.219 24 A C 1.977 179.429 177.584 -0.220 0.000 1.176 24 A CA 2.882 54.822 52.037 -0.162 0.000 0.631 24 A CB -0.938 18.015 19.000 -0.080 0.000 0.814 24 A HN -0.350 7.996 8.150 -0.103 -0.257 0.446 25 T N -1.526 112.903 114.554 -0.208 0.000 2.867 25 T HA -0.302 3.937 4.350 -0.185 0.000 0.268 25 T C 1.225 175.731 174.700 -0.323 0.000 1.057 25 T CA 3.576 65.550 62.100 -0.211 0.000 1.136 25 T CB -0.207 68.580 68.868 -0.135 0.000 0.874 25 T HN -0.127 8.128 8.240 -0.170 -0.117 0.466 26 A N -0.256 122.288 122.820 -0.460 0.000 1.930 26 A HA -0.192 3.805 4.320 -0.540 0.000 0.217 26 A C 1.277 178.448 177.584 -0.689 0.000 1.175 26 A CA 2.608 54.274 52.037 -0.619 0.000 0.627 26 A CB -0.695 17.756 19.000 -0.916 0.000 0.815 26 A HN -0.765 6.975 8.150 -0.478 0.123 0.443 27 E N -1.509 118.320 120.200 -0.620 0.000 2.150 27 E HA -0.349 3.649 4.350 -0.587 0.000 0.193 27 E C 1.971 178.319 176.600 -0.420 0.000 0.985 27 E CA 3.071 59.132 56.400 -0.565 0.000 0.814 27 E CB -0.510 28.918 29.700 -0.453 0.000 0.752 27 E HN -0.105 7.814 8.360 -0.561 0.104 0.466 28 K N -0.824 119.359 120.400 -0.362 0.000 2.063 28 K HA -0.278 3.893 4.320 -0.248 0.000 0.208 28 K C 2.554 178.993 176.600 -0.269 0.000 1.048 28 K CA 3.146 59.268 56.287 -0.275 0.000 0.928 28 K CB -0.339 32.028 32.500 -0.222 0.000 0.713 28 K HN -0.584 7.322 8.250 -0.362 0.127 0.442 29 V N -0.647 119.038 119.914 -0.382 0.000 2.283 29 V HA -0.349 3.634 4.120 -0.228 0.000 0.243 29 V C 1.915 177.855 176.094 -0.256 0.000 1.039 29 V CA 3.328 65.400 62.300 -0.379 0.000 1.016 29 V CB -0.608 30.850 31.823 -0.608 0.000 0.650 29 V HN -0.793 7.108 8.190 -0.474 0.005 0.449 30 F N -0.837 119.003 119.950 -0.184 0.000 2.134 30 F HA -0.396 4.162 4.527 0.052 0.000 0.299 30 F C 2.464 178.273 175.800 0.015 0.000 1.097 30 F CA 3.708 61.671 58.000 -0.061 0.000 1.264 30 F CB -1.184 37.696 39.000 -0.199 0.000 1.001 30 F HN -0.603 7.232 8.300 -0.776 0.000 0.479 31 K N -1.851 118.464 120.400 -0.141 0.000 2.057 31 K HA -0.422 3.650 4.320 -0.414 0.000 0.206 31 K C 2.228 178.796 176.600 -0.053 0.000 1.050 31 K CA 3.573 59.660 56.287 -0.332 0.000 0.935 31 K CB -0.337 31.802 32.500 -0.603 0.000 0.715 31 K HN 0.646 8.620 8.250 -0.247 0.128 0.439 32 Q N -1.003 118.766 119.800 -0.053 0.000 2.167 32 Q HA -0.300 4.023 4.340 -0.030 0.000 0.202 32 Q C 2.123 178.159 176.000 0.060 0.000 0.970 32 Q CA 2.849 58.643 55.803 -0.014 0.000 0.855 32 Q CB 0.183 28.894 28.738 -0.045 0.000 0.911 32 Q HN -0.500 7.706 8.270 -0.108 0.000 0.438 33 Y N 1.078 121.378 120.300 0.001 0.000 2.242 33 Y HA -0.195 4.548 4.550 0.020 -0.181 0.291 33 Y C 1.115 177.079 175.900 0.106 0.000 1.137 33 Y CA 2.543 60.672 58.100 0.049 0.000 1.181 33 Y CB -0.048 38.458 38.460 0.075 0.000 0.989 33 Y HN 0.369 8.574 8.280 0.222 0.208 0.527 34 A N -1.552 121.358 122.820 0.149 0.000 1.940 34 A HA -0.467 3.864 4.320 0.018 0.000 0.219 34 A C 1.778 179.342 177.584 -0.033 0.000 1.176 34 A CA 3.431 55.536 52.037 0.113 0.000 0.631 34 A CB -1.199 18.075 19.000 0.457 0.000 0.814 34 A HN 0.167 8.411 8.150 0.338 0.109 0.446 35 N N -3.161 115.531 118.700 -0.013 0.000 2.084 35 N HA -0.307 4.433 4.740 -0.001 0.000 0.190 35 N C 1.823 177.275 175.510 -0.097 0.000 1.030 35 N CA 3.081 56.113 53.050 -0.030 0.000 0.849 35 N CB -0.096 38.382 38.487 -0.014 0.000 1.012 35 N HN -0.476 7.908 8.380 0.023 0.010 0.423 36 D N -1.421 118.880 120.400 -0.166 0.000 2.264 36 D HA -0.177 4.394 4.640 -0.114 0.000 0.208 36 D C 1.390 177.531 176.300 -0.264 0.000 0.966 36 D CA 2.258 56.144 54.000 -0.191 0.000 0.864 36 D CB -0.436 40.253 40.800 -0.186 0.000 0.933 36 D HN -0.582 7.616 8.370 -0.165 0.072 0.499 37 N N -2.724 115.739 118.700 -0.394 0.000 2.409 37 N HA -0.042 4.534 4.740 -0.274 0.000 0.174 37 N C 0.781 176.208 175.510 -0.138 0.000 1.037 37 N CA 0.202 53.054 53.050 -0.331 0.000 0.898 37 N CB 1.532 39.713 38.487 -0.510 0.000 1.010 37 N HN -0.361 7.592 8.380 -0.433 0.167 0.445 38 G N -1.694 107.047 108.800 -0.098 0.000 2.349 38 G HA2 -0.349 3.590 3.960 -0.035 0.000 0.213 38 G HA3 -0.349 3.587 3.960 -0.040 0.000 0.213 38 G C -1.211 173.679 174.900 -0.017 0.000 1.044 38 G CA 0.047 45.121 45.100 -0.044 0.000 0.633 38 G HN 0.258 8.289 8.290 -0.116 0.189 0.506 39 V N 3.549 123.454 119.914 -0.015 0.000 2.387 39 V HA -0.054 4.348 4.120 -0.013 -0.290 0.260 39 V C -1.504 174.608 176.094 0.030 0.000 1.054 39 V CA -0.086 62.210 62.300 -0.007 0.000 0.967 39 V CB -0.362 31.448 31.823 -0.021 0.000 1.036 39 V HN -0.404 7.694 8.190 -0.031 0.073 0.481 40 D N 10.106 130.529 120.400 0.038 0.000 2.505 40 D HA 0.217 4.989 4.640 0.219 0.000 0.250 40 D C -1.682 174.649 176.300 0.053 0.000 1.164 40 D CA -0.818 53.253 54.000 0.119 0.000 0.870 40 D CB 2.022 42.906 40.800 0.139 0.000 1.160 40 D HN -0.320 8.264 8.370 0.016 -0.205 0.549 41 G N 1.098 109.872 108.800 -0.044 0.000 3.085 41 G HA2 0.258 4.216 3.960 -0.003 0.000 0.264 41 G HA3 0.258 4.246 3.960 -0.162 -0.125 0.264 41 G C -1.685 173.142 174.900 -0.122 0.000 1.206 41 G CA -0.578 44.466 45.100 -0.093 0.000 0.809 41 G HN -0.312 7.890 8.290 -0.147 0.000 0.592 42 E N -0.640 119.485 120.200 -0.125 0.000 2.383 42 E HA 0.047 4.491 4.350 0.157 0.000 0.264 42 E C -0.427 176.068 176.600 -0.176 0.000 1.050 42 E CA -0.895 55.495 56.400 -0.017 0.000 0.896 42 E CB 0.945 30.650 29.700 0.008 0.000 0.982 42 E HN 0.412 8.612 8.360 -0.121 0.087 0.424 43 W N -0.171 121.174 121.300 0.074 0.000 2.819 43 W HA 0.642 5.555 4.660 0.116 -0.183 0.337 43 W C 0.467 177.054 176.519 0.113 0.000 1.077 43 W CA -1.342 56.070 57.345 0.112 0.000 1.226 43 W CB 3.145 32.689 29.460 0.141 0.000 1.419 43 W HN -0.069 8.350 8.180 0.398 0.000 0.502 44 T N 1.888 116.658 114.554 0.361 0.000 2.924 44 T HA 0.273 4.748 4.350 0.208 0.000 0.291 44 T C -2.394 172.467 174.700 0.268 0.000 1.045 44 T CA -2.144 60.094 62.100 0.231 0.000 1.015 44 T CB 1.757 70.681 68.868 0.093 0.000 1.103 44 T HN 0.364 8.827 8.240 0.372 0.000 0.496 45 Y N 5.325 125.579 120.300 -0.077 0.000 2.322 45 Y HA 0.160 4.272 4.550 -0.730 0.000 0.324 45 Y C -2.620 173.047 175.900 -0.389 0.000 1.027 45 Y CA -1.846 55.971 58.100 -0.471 0.000 1.179 45 Y CB 2.196 40.320 38.460 -0.561 0.000 1.136 45 Y HN 0.121 8.433 8.280 0.053 0.000 0.449 46 D N 8.526 128.376 120.400 -0.916 0.000 2.339 46 D HA -0.004 4.247 4.640 -0.648 0.000 0.241 46 D C -0.777 174.758 176.300 -1.276 0.000 1.183 46 D CA -0.096 53.420 54.000 -0.806 0.000 0.859 46 D CB 1.326 41.914 40.800 -0.354 0.000 1.067 46 D HN 0.804 8.709 8.370 -0.577 0.118 0.484 47 D N 7.512 127.215 120.400 -1.161 0.000 2.367 47 D HA 0.049 4.377 4.640 -0.519 0.000 0.207 47 D C 0.649 176.801 176.300 -0.247 0.000 1.034 47 D CA 0.806 54.407 54.000 -0.664 0.000 0.861 47 D CB 0.658 41.283 40.800 -0.293 0.000 0.943 47 D HN 0.161 8.013 8.370 -0.863 0.000 0.515 48 A N -1.476 121.185 122.820 -0.265 0.000 2.015 48 A HA -0.105 4.153 4.320 -0.104 0.000 0.219 48 A C 0.954 178.474 177.584 -0.107 0.000 1.163 48 A CA 2.402 54.352 52.037 -0.146 0.000 0.646 48 A CB -0.184 18.732 19.000 -0.141 0.000 0.806 48 A HN -0.172 7.774 8.150 -0.369 -0.017 0.448 49 T N -8.118 106.361 114.554 -0.125 0.000 3.087 49 T HA 0.137 4.456 4.350 -0.052 0.000 0.283 49 T C -0.250 174.432 174.700 -0.031 0.000 0.956 49 T CA -1.208 60.850 62.100 -0.069 0.000 0.894 49 T CB 1.563 70.394 68.868 -0.062 0.000 1.160 49 T HN -0.036 8.468 8.240 -0.197 -0.383 0.532 50 K N -2.477 117.907 120.400 -0.027 0.000 3.244 50 K HA -0.409 4.225 4.320 0.433 -0.054 0.270 50 K C -1.828 174.942 176.600 0.283 0.000 1.016 50 K CA 1.007 57.420 56.287 0.210 0.000 0.754 50 K CB -3.611 28.924 32.500 0.058 0.000 1.326 50 K HN -0.181 7.945 8.250 -0.135 0.043 0.465 51 T N -0.117 114.495 114.554 0.097 0.000 2.879 51 T HA 0.638 5.341 4.350 0.296 -0.176 0.290 51 T C -1.494 173.257 174.700 0.084 0.000 0.993 51 T CA -0.333 61.855 62.100 0.145 0.000 0.975 51 T CB 2.870 71.762 68.868 0.041 0.000 0.981 51 T HN 0.290 8.309 8.240 -0.151 0.131 0.439 52 F N 6.656 126.714 119.950 0.181 0.000 2.483 52 F HA 0.634 5.504 4.527 0.325 -0.147 0.329 52 F C -0.672 175.163 175.800 0.059 0.000 1.064 52 F CA -1.506 56.618 58.000 0.206 0.000 0.986 52 F CB 3.565 42.665 39.000 0.166 0.000 1.218 52 F HN 1.216 9.708 8.300 0.527 0.124 0.484 53 T N -0.881 113.823 114.554 0.251 0.000 3.172 53 T HA 0.288 4.781 4.350 -0.026 -0.158 0.320 53 T C -2.100 172.473 174.700 -0.213 0.000 1.085 53 T CA -0.607 61.498 62.100 0.007 0.000 1.052 53 T CB 2.616 71.472 68.868 -0.019 0.000 1.107 53 T HN 0.278 8.740 8.240 0.369 0.000 0.458 54 V N 6.290 125.887 119.914 -0.529 0.000 2.417 54 V HA 0.861 4.570 4.120 -1.079 -0.236 0.291 54 V C -2.575 173.212 176.094 -0.510 0.000 1.024 54 V CA -2.330 59.375 62.300 -0.991 0.000 0.861 54 V CB 3.209 33.923 31.823 -1.848 0.000 0.985 54 V HN -0.139 7.902 8.190 -0.389 -0.084 0.436 55 T N 9.644 123.962 114.554 -0.393 0.000 2.809 55 T HA 0.803 5.305 4.350 -0.186 -0.264 0.284 55 T C -1.324 173.279 174.700 -0.161 0.000 0.992 55 T CA -2.435 59.538 62.100 -0.211 0.000 0.957 55 T CB 1.784 70.570 68.868 -0.136 0.000 0.942 55 T HN 0.635 8.611 8.240 -0.441 0.000 0.439 56 E N 0.000 120.131 120.200 -0.115 0.000 0.000 56 E HA 0.000 4.315 4.350 -0.059 0.000 0.000 56 E CA 0.000 56.360 56.400 -0.067 0.000 0.000 56 E CB 0.000 29.669 29.700 -0.052 0.000 0.000 56 E HN 0.000 8.293 8.360 -0.112 0.000 0.000