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 2on8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQFKLIINGK TLKGEITLEA VDAAEAEKKF KQYANDNGID 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 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.535 32.600 -0.108 0.000 1.302 2 Q N 1.460 121.218 119.800 -0.070 0.000 2.279 2 Q HA 0.581 4.918 4.340 -0.005 0.000 0.256 2 Q C -1.546 174.391 176.000 -0.105 0.000 0.937 2 Q CA 0.482 56.289 55.803 0.007 0.000 0.933 2 Q CB 0.660 29.406 28.738 0.013 0.000 1.189 2 Q HN 0.471 nan 8.270 nan 0.000 0.417 3 F N 1.018 121.086 119.950 0.196 0.000 2.507 3 F HA 0.465 4.990 4.527 -0.002 0.000 0.327 3 F C 0.587 176.665 175.800 0.463 0.000 1.068 3 F CA -0.713 57.501 58.000 0.357 0.000 0.965 3 F CB 1.816 41.081 39.000 0.442 0.000 1.192 3 F HN 0.206 nan 8.300 nan 0.000 0.476 4 K N 2.073 122.840 120.400 0.612 0.000 2.318 4 K HA 0.712 5.029 4.320 -0.005 0.000 0.249 4 K C -2.043 174.597 176.600 0.066 0.000 0.942 4 K CA -0.912 55.568 56.287 0.322 0.000 0.808 4 K CB 2.048 34.642 32.500 0.157 0.000 1.189 4 K HN 0.597 nan 8.250 nan 0.000 0.428 5 L N 5.408 126.397 121.223 -0.391 0.000 2.349 5 L HA 0.487 4.824 4.340 -0.005 0.000 0.278 5 L C -1.249 175.456 176.870 -0.275 0.000 0.996 5 L CA -0.356 54.125 54.840 -0.598 0.000 0.825 5 L CB 1.281 42.563 42.059 -1.295 0.000 1.243 5 L HN 0.596 nan 8.230 nan 0.000 0.412 6 I N 6.309 126.780 120.570 -0.165 0.000 2.325 6 I HA 0.315 4.482 4.170 -0.005 0.000 0.291 6 I C -0.457 175.569 176.117 -0.153 0.000 1.019 6 I CA -0.219 61.009 61.300 -0.120 0.000 1.302 6 I CB 1.007 38.962 38.000 -0.075 0.000 1.401 6 I HN 0.505 nan 8.210 nan 0.000 0.485 7 I N 6.803 127.303 120.570 -0.116 0.000 2.330 7 I HA 0.248 4.415 4.170 -0.005 0.000 0.289 7 I C -0.205 175.864 176.117 -0.081 0.000 1.001 7 I CA -0.278 60.959 61.300 -0.105 0.000 1.193 7 I CB 0.638 38.620 38.000 -0.030 0.000 1.345 7 I HN 0.482 nan 8.210 nan 0.000 0.461 8 N N 5.978 124.616 118.700 -0.103 0.000 2.976 8 N HA 0.338 5.075 4.740 -0.005 0.000 0.255 8 N C -0.018 175.451 175.510 -0.070 0.000 1.312 8 N CA -0.165 52.840 53.050 -0.074 0.000 0.897 8 N CB 1.826 40.268 38.487 -0.074 0.000 1.184 8 N HN 0.793 nan 8.380 nan 0.000 0.497 9 G N -0.029 108.741 108.800 -0.050 0.000 2.521 9 G HA2 0.252 4.209 3.960 -0.005 0.000 0.323 9 G HA3 0.252 4.209 3.960 -0.005 0.000 0.323 9 G C 0.766 175.651 174.900 -0.026 0.000 1.211 9 G CA -0.401 44.675 45.100 -0.040 0.000 0.979 9 G HN 0.162 nan 8.290 nan 0.000 0.490 10 K N -1.057 119.330 120.400 -0.021 0.000 2.103 10 K HA -0.002 4.315 4.320 -0.005 0.000 0.204 10 K C 2.093 178.686 176.600 -0.010 0.000 1.052 10 K CA 1.526 57.804 56.287 -0.014 0.000 0.945 10 K CB 0.055 32.548 32.500 -0.011 0.000 0.722 10 K HN 0.393 nan 8.250 nan 0.000 0.443 11 T N 0.163 114.711 114.554 -0.009 0.000 3.026 11 T HA 0.230 4.577 4.350 -0.005 0.000 0.245 11 T C 0.215 174.913 174.700 -0.002 0.000 1.004 11 T CA -0.010 62.087 62.100 -0.006 0.000 1.069 11 T CB 0.458 69.322 68.868 -0.006 0.000 1.005 11 T HN -0.086 nan 8.240 nan 0.000 0.472 12 L N 1.865 123.087 121.223 -0.001 0.000 2.317 12 L HA 0.585 4.922 4.340 -0.005 0.000 0.281 12 L C -0.381 176.491 176.870 0.004 0.000 1.024 12 L CA -0.688 54.158 54.840 0.010 0.000 0.810 12 L CB 1.700 43.774 42.059 0.024 0.000 1.240 12 L HN -0.113 nan 8.230 nan 0.000 0.427 13 K N 1.285 121.689 120.400 0.006 0.000 2.443 13 K HA 0.912 5.229 4.320 -0.005 0.000 0.251 13 K C -0.331 176.272 176.600 0.005 0.000 0.972 13 K CA -0.776 55.508 56.287 -0.004 0.000 0.833 13 K CB 2.673 35.166 32.500 -0.011 0.000 1.317 13 K HN 0.771 nan 8.250 nan 0.000 0.441 14 G N 0.596 109.391 108.800 -0.008 0.000 2.373 14 G HA2 0.070 4.027 3.960 -0.005 0.000 0.250 14 G HA3 0.070 4.027 3.960 -0.005 0.000 0.250 14 G C -1.821 173.063 174.900 -0.027 0.000 1.304 14 G CA -0.665 44.431 45.100 -0.007 0.000 0.948 14 G HN 0.542 nan 8.290 nan 0.000 0.474 15 E N -0.623 119.561 120.200 -0.026 0.000 2.321 15 E HA 0.611 4.958 4.350 -0.005 0.000 0.278 15 E C -0.898 175.673 176.600 -0.048 0.000 0.902 15 E CA -0.905 55.465 56.400 -0.050 0.000 0.758 15 E CB 1.970 31.652 29.700 -0.030 0.000 1.213 15 E HN 0.941 nan 8.360 nan 0.000 0.426 16 I N 0.131 120.644 120.570 -0.094 0.000 2.785 16 I HA 0.700 4.867 4.170 -0.005 0.000 0.302 16 I C -0.555 175.598 176.117 0.061 0.000 1.069 16 I CA -0.731 60.535 61.300 -0.055 0.000 1.045 16 I CB 2.251 40.135 38.000 -0.195 0.000 1.236 16 I HN 0.449 nan 8.210 nan 0.000 0.429 17 T N 3.176 117.803 114.554 0.123 0.000 2.887 17 T HA 0.850 5.197 4.350 -0.005 0.000 0.288 17 T C -0.662 174.149 174.700 0.185 0.000 1.021 17 T CA -0.658 61.569 62.100 0.211 0.000 1.000 17 T CB 1.868 70.817 68.868 0.135 0.000 1.034 17 T HN 0.864 nan 8.240 nan 0.000 0.467 18 L N -1.435 119.910 121.223 0.203 0.000 2.600 18 L HA 0.957 5.294 4.340 -0.005 0.000 0.257 18 L C -0.856 176.075 176.870 0.101 0.000 1.048 18 L CA -1.399 53.480 54.840 0.065 0.000 0.869 18 L CB 1.110 43.115 42.059 -0.090 0.000 1.482 18 L HN 0.659 nan 8.230 nan 0.000 0.408 19 E N 0.562 120.796 120.200 0.057 0.000 2.227 19 E HA 0.837 5.184 4.350 -0.005 0.000 0.282 19 E C -0.968 175.675 176.600 0.073 0.000 1.015 19 E CA 0.127 56.583 56.400 0.094 0.000 0.823 19 E CB 1.519 31.250 29.700 0.052 0.000 1.081 19 E HN 1.074 nan 8.360 nan 0.000 0.396 20 A N 3.444 126.375 122.820 0.184 0.000 2.609 20 A HA 0.404 4.721 4.320 -0.005 0.000 0.291 20 A C -0.032 177.666 177.584 0.191 0.000 1.096 20 A CA -0.342 51.736 52.037 0.069 0.000 0.684 20 A CB 1.320 20.222 19.000 -0.162 0.000 1.282 20 A HN 0.541 nan 8.150 nan 0.000 0.412 21 V N 0.193 120.154 119.914 0.078 0.000 2.591 21 V HA 0.152 4.269 4.120 -0.005 0.000 0.249 21 V C 0.321 176.511 176.094 0.161 0.000 1.053 21 V CA 2.788 65.151 62.300 0.106 0.000 1.068 21 V CB -0.663 31.182 31.823 0.036 0.000 0.689 21 V HN 1.093 nan 8.190 nan 0.000 0.462 22 D N -3.436 117.015 120.400 0.086 0.000 2.665 22 D HA 0.430 5.066 4.640 -0.005 0.000 0.287 22 D C 0.464 176.620 176.300 -0.240 0.000 1.266 22 D CA 0.080 54.135 54.000 0.092 0.000 0.830 22 D CB 1.026 41.854 40.800 0.048 0.000 1.356 22 D HN -0.038 nan 8.370 nan 0.000 0.437 23 A N 0.149 122.890 122.820 -0.132 0.000 1.930 23 A HA 0.215 4.532 4.320 -0.005 0.000 0.217 23 A C 2.125 179.527 177.584 -0.303 0.000 1.175 23 A CA 2.436 54.253 52.037 -0.366 0.000 0.627 23 A CB -1.267 17.589 19.000 -0.241 0.000 0.815 23 A HN 0.795 nan 8.150 nan 0.000 0.443 24 A N -0.193 122.512 122.820 -0.192 0.000 1.902 24 A HA -0.203 4.114 4.320 -0.005 0.000 0.217 24 A C 2.042 179.491 177.584 -0.226 0.000 1.181 24 A CA 1.858 53.795 52.037 -0.166 0.000 0.623 24 A CB -0.530 18.407 19.000 -0.105 0.000 0.818 24 A HN 0.687 nan 8.150 nan 0.000 0.443 25 E N -0.180 119.872 120.200 -0.247 0.000 2.072 25 E HA -0.084 4.263 4.350 -0.005 0.000 0.191 25 E C 2.107 178.469 176.600 -0.397 0.000 0.985 25 E CA 0.969 57.211 56.400 -0.264 0.000 0.801 25 E CB -0.266 29.309 29.700 -0.207 0.000 0.750 25 E HN 0.519 nan 8.360 nan 0.000 0.452 26 A N 1.322 123.798 122.820 -0.574 0.000 1.902 26 A HA -0.251 4.066 4.320 -0.005 0.000 0.217 26 A C 2.091 179.236 177.584 -0.732 0.000 1.181 26 A CA 1.704 53.292 52.037 -0.747 0.000 0.623 26 A CB -0.637 17.752 19.000 -1.018 0.000 0.818 26 A HN 0.474 nan 8.150 nan 0.000 0.443 27 E N 0.001 119.828 120.200 -0.621 0.000 2.085 27 E HA -0.268 4.079 4.350 -0.005 0.000 0.194 27 E C 2.101 178.411 176.600 -0.483 0.000 0.994 27 E CA 1.602 57.592 56.400 -0.683 0.000 0.801 27 E CB -0.168 29.321 29.700 -0.352 0.000 0.743 27 E HN 0.642 nan 8.360 nan 0.000 0.453 28 K N 0.796 120.977 120.400 -0.365 0.000 2.032 28 K HA -0.214 4.103 4.320 -0.005 0.000 0.209 28 K C 2.068 178.517 176.600 -0.252 0.000 1.048 28 K CA 1.773 57.894 56.287 -0.277 0.000 0.927 28 K CB -0.012 32.359 32.500 -0.215 0.000 0.712 28 K HN -0.005 nan 8.250 nan 0.000 0.441 29 K N -0.406 119.804 120.400 -0.317 0.000 2.057 29 K HA -0.126 4.191 4.320 -0.005 0.000 0.207 29 K C 2.068 178.570 176.600 -0.162 0.000 1.049 29 K CA 1.552 57.669 56.287 -0.282 0.000 0.931 29 K CB -0.204 32.040 32.500 -0.427 0.000 0.714 29 K HN 0.103 nan 8.250 nan 0.000 0.440 30 F N 1.698 121.542 119.950 -0.177 0.000 2.259 30 F HA -0.054 4.469 4.527 -0.007 0.000 0.298 30 F C 2.000 177.859 175.800 0.097 0.000 1.088 30 F CA 1.000 58.984 58.000 -0.027 0.000 1.358 30 F CB -0.247 38.681 39.000 -0.118 0.000 1.040 30 F HN -0.089 nan 8.300 nan 0.000 0.505 31 K N -0.128 120.252 120.400 -0.033 0.000 2.148 31 K HA -0.155 4.162 4.320 -0.005 0.000 0.204 31 K C 1.995 178.613 176.600 0.030 0.000 1.050 31 K CA 1.104 57.310 56.287 -0.134 0.000 0.942 31 K CB -0.240 32.001 32.500 -0.431 0.000 0.724 31 K HN 0.357 nan 8.250 nan 0.000 0.446 32 Q N -0.316 119.494 119.800 0.016 0.000 2.079 32 Q HA -0.203 4.134 4.340 -0.005 0.000 0.200 32 Q C 1.941 178.005 176.000 0.106 0.000 0.974 32 Q CA 1.634 57.456 55.803 0.031 0.000 0.840 32 Q CB -0.246 28.489 28.738 -0.004 0.000 0.898 32 Q HN 0.363 nan 8.270 nan 0.000 0.430 33 Y N 1.031 121.376 120.300 0.075 0.000 2.128 33 Y HA -0.294 4.254 4.550 -0.004 0.000 0.284 33 Y C 2.205 178.183 175.900 0.130 0.000 1.154 33 Y CA 1.565 59.735 58.100 0.117 0.000 1.149 33 Y CB -0.412 38.172 38.460 0.207 0.000 0.976 33 Y HN 0.087 nan 8.280 nan 0.000 0.505 34 A N 0.744 123.715 122.820 0.252 0.000 1.908 34 A HA -0.249 4.068 4.320 -0.005 0.000 0.218 34 A C 2.083 179.683 177.584 0.026 0.000 1.181 34 A CA 1.965 54.101 52.037 0.165 0.000 0.627 34 A CB -0.889 18.382 19.000 0.451 0.000 0.818 34 A HN 0.626 nan 8.150 nan 0.000 0.445 35 N N 0.677 119.402 118.700 0.043 0.000 2.104 35 N HA -0.145 4.592 4.740 -0.005 0.000 0.190 35 N C 1.091 176.572 175.510 -0.048 0.000 1.024 35 N CA 1.632 54.684 53.050 0.003 0.000 0.853 35 N CB -0.548 37.941 38.487 0.004 0.000 1.008 35 N HN 0.444 nan 8.380 nan 0.000 0.424 36 D N 0.527 120.874 120.400 -0.088 0.000 2.221 36 D HA -0.071 4.566 4.640 -0.005 0.000 0.204 36 D C 0.812 177.020 176.300 -0.153 0.000 0.982 36 D CA 0.819 54.750 54.000 -0.115 0.000 0.857 36 D CB -0.224 40.501 40.800 -0.125 0.000 0.934 36 D HN 0.339 nan 8.370 nan 0.000 0.475 37 N N -0.491 118.077 118.700 -0.220 0.000 2.203 37 N HA 0.109 4.846 4.740 -0.005 0.000 0.207 37 N C 0.980 176.430 175.510 -0.099 0.000 1.130 37 N CA 0.505 53.438 53.050 -0.194 0.000 0.861 37 N CB 1.410 39.692 38.487 -0.341 0.000 1.005 37 N HN 0.115 nan 8.380 nan 0.000 0.507 38 G N 1.762 110.524 108.800 -0.063 0.000 2.225 38 G HA2 -0.281 3.676 3.960 -0.005 0.000 0.267 38 G HA3 -0.281 3.676 3.960 -0.005 0.000 0.267 38 G C 0.011 174.907 174.900 -0.007 0.000 1.024 38 G CA 0.011 45.096 45.100 -0.025 0.000 0.784 38 G HN 0.341 nan 8.290 nan 0.000 0.507 39 I N 0.593 121.165 120.570 0.003 0.000 2.342 39 I HA 0.418 4.585 4.170 -0.005 0.000 0.291 39 I C -0.023 176.141 176.117 0.079 0.000 1.010 39 I CA -0.387 60.929 61.300 0.026 0.000 1.308 39 I CB 1.462 39.479 38.000 0.028 0.000 1.400 39 I HN 0.201 nan 8.210 nan 0.000 0.488 40 D N 5.022 125.460 120.400 0.063 0.000 2.696 40 D HA 0.722 5.358 4.640 -0.005 0.000 0.251 40 D C -0.376 175.964 176.300 0.067 0.000 1.188 40 D CA -0.260 53.802 54.000 0.104 0.000 0.876 40 D CB 1.501 42.346 40.800 0.076 0.000 1.334 40 D HN 0.678 nan 8.370 nan 0.000 0.540 41 G N 2.032 110.888 108.800 0.093 0.000 2.570 41 G HA2 0.339 4.296 3.960 -0.005 0.000 0.310 41 G HA3 0.339 4.296 3.960 -0.005 0.000 0.310 41 G C -1.322 173.608 174.900 0.051 0.000 1.266 41 G CA -0.756 44.347 45.100 0.006 0.000 0.825 41 G HN 0.314 nan 8.290 nan 0.000 0.483 42 E N -0.279 119.908 120.200 -0.022 0.000 2.227 42 E HA 0.372 4.719 4.350 -0.005 0.000 0.282 42 E C -1.279 175.301 176.600 -0.032 0.000 1.015 42 E CA -0.231 56.210 56.400 0.067 0.000 0.823 42 E CB 1.715 31.446 29.700 0.051 0.000 1.081 42 E HN 0.380 nan 8.360 nan 0.000 0.396 43 W N 1.428 122.776 121.300 0.081 0.000 2.478 43 W HA 0.326 4.982 4.660 -0.007 0.000 0.318 43 W C 0.400 177.002 176.519 0.138 0.000 1.062 43 W CA -0.357 57.064 57.345 0.126 0.000 1.210 43 W CB 1.490 31.039 29.460 0.149 0.000 1.325 43 W HN 0.300 nan 8.180 nan 0.000 0.496 44 T N -0.178 114.572 114.554 0.326 0.000 2.916 44 T HA 0.646 4.993 4.350 -0.005 0.000 0.292 44 T C -1.857 173.021 174.700 0.296 0.000 1.055 44 T CA -0.789 61.462 62.100 0.252 0.000 1.009 44 T CB 2.207 71.143 68.868 0.113 0.000 1.118 44 T HN 0.299 nan 8.240 nan 0.000 0.497 45 Y N 1.031 121.333 120.300 0.004 0.000 2.396 45 Y HA 0.530 5.077 4.550 -0.004 0.000 0.332 45 Y C -1.679 174.117 175.900 -0.173 0.000 1.034 45 Y CA -1.355 56.593 58.100 -0.253 0.000 1.057 45 Y CB 1.926 40.129 38.460 -0.428 0.000 1.220 45 Y HN 0.838 nan 8.280 nan 0.000 0.440 46 D N 4.467 124.342 120.400 -0.875 0.000 2.427 46 D HA 0.138 4.775 4.640 -0.005 0.000 0.226 46 D C 0.246 175.939 176.300 -1.011 0.000 1.076 46 D CA 0.032 53.619 54.000 -0.688 0.000 0.849 46 D CB 1.335 41.928 40.800 -0.345 0.000 1.052 46 D HN 0.850 nan 8.370 nan 0.000 0.515 47 D N 2.647 122.553 120.400 -0.822 0.000 2.178 47 D HA -0.081 4.556 4.640 -0.005 0.000 0.202 47 D C 1.838 178.002 176.300 -0.227 0.000 0.974 47 D CA 1.271 54.974 54.000 -0.494 0.000 0.841 47 D CB 0.397 41.146 40.800 -0.085 0.000 0.953 47 D HN 0.458 nan 8.370 nan 0.000 0.478 48 A N -0.430 122.268 122.820 -0.203 0.000 1.902 48 A HA -0.136 4.181 4.320 -0.005 0.000 0.217 48 A C 2.240 179.753 177.584 -0.117 0.000 1.181 48 A CA 2.308 54.273 52.037 -0.121 0.000 0.623 48 A CB -0.943 17.998 19.000 -0.098 0.000 0.818 48 A HN 0.407 nan 8.150 nan 0.000 0.443 49 T N -4.770 109.695 114.554 -0.149 0.000 3.086 49 T HA 0.211 4.558 4.350 -0.005 0.000 0.250 49 T C 0.311 174.957 174.700 -0.091 0.000 1.074 49 T CA 0.381 62.416 62.100 -0.108 0.000 0.988 49 T CB 0.097 68.907 68.868 -0.097 0.000 0.988 49 T HN 0.291 nan 8.240 nan 0.000 0.530 50 K N 1.058 121.397 120.400 -0.102 0.000 3.096 50 K HA -0.110 4.207 4.320 -0.005 0.000 0.266 50 K C -0.527 176.244 176.600 0.285 0.000 1.043 50 K CA 0.698 57.030 56.287 0.076 0.000 0.758 50 K CB -2.914 29.426 32.500 -0.266 0.000 1.260 50 K HN 0.592 nan 8.250 nan 0.000 0.481 51 T N 0.685 115.290 114.554 0.084 0.000 2.840 51 T HA 0.623 4.970 4.350 -0.005 0.000 0.287 51 T C 0.004 174.762 174.700 0.097 0.000 0.991 51 T CA -0.541 61.644 62.100 0.142 0.000 0.964 51 T CB 0.639 69.521 68.868 0.022 0.000 0.954 51 T HN 0.044 nan 8.240 nan 0.000 0.438 52 F N 1.621 121.747 119.950 0.293 0.000 2.377 52 F HA 0.584 5.110 4.527 -0.002 0.000 0.328 52 F C 1.183 176.991 175.800 0.013 0.000 1.094 52 F CA -0.529 57.623 58.000 0.254 0.000 1.093 52 F CB 1.375 40.556 39.000 0.301 0.000 1.214 52 F HN 0.321 nan 8.300 nan 0.000 0.518 53 T N 1.906 116.559 114.554 0.164 0.000 2.848 53 T HA 0.475 4.822 4.350 -0.005 0.000 0.285 53 T C -1.347 173.192 174.700 -0.268 0.000 0.995 53 T CA -0.604 61.459 62.100 -0.062 0.000 0.970 53 T CB 1.803 70.642 68.868 -0.048 0.000 0.976 53 T HN 0.443 nan 8.240 nan 0.000 0.441 54 V N 3.649 123.257 119.914 -0.511 0.000 2.448 54 V HA 0.711 4.828 4.120 -0.005 0.000 0.295 54 V C -0.772 175.080 176.094 -0.402 0.000 1.025 54 V CA -0.091 61.726 62.300 -0.804 0.000 0.859 54 V CB 1.681 32.666 31.823 -1.397 0.000 0.988 54 V HN 0.998 nan 8.190 nan 0.000 0.431 55 T N 6.744 121.119 114.554 -0.299 0.000 2.847 55 T HA 0.453 4.800 4.350 -0.005 0.000 0.291 55 T C -0.318 174.312 174.700 -0.117 0.000 0.998 55 T CA -0.404 61.602 62.100 -0.157 0.000 0.967 55 T CB 1.228 70.034 68.868 -0.104 0.000 0.954 55 T HN 0.796 nan 8.240 nan 0.000 0.441 56 E N 0.000 120.147 120.200 -0.088 0.000 0.000 56 E HA 0.000 4.347 4.350 -0.005 0.000 0.000 56 E CA 0.000 56.369 56.400 -0.051 0.000 0.000 56 E CB 0.000 29.677 29.700 -0.039 0.000 0.000 56 E HN 0.000 nan 8.360 nan 0.000 0.000