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 3fil_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQYKLILNGK TLKGVLTIEA VDAATAEKVF KQYANDLGVD 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 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.541 32.600 -0.098 0.000 1.302 2 Q N 1.285 121.023 119.800 -0.103 0.000 2.267 2 Q HA 0.509 4.848 4.340 -0.001 0.000 0.255 2 Q C -1.771 174.127 176.000 -0.169 0.000 0.923 2 Q CA 0.267 56.063 55.803 -0.013 0.000 0.925 2 Q CB 1.170 29.922 28.738 0.023 0.000 1.195 2 Q HN 0.471 nan 8.270 nan 0.000 0.417 3 Y N 0.286 120.740 120.300 0.257 0.000 2.524 3 Y HA 0.455 5.004 4.550 -0.001 0.000 0.344 3 Y C 0.203 176.447 175.900 0.573 0.000 1.012 3 Y CA -0.848 57.513 58.100 0.434 0.000 1.068 3 Y CB 1.998 40.793 38.460 0.558 0.000 1.249 3 Y HN 0.383 nan 8.280 nan 0.000 0.468 4 K N 1.908 122.718 120.400 0.683 0.000 2.375 4 K HA 0.719 5.039 4.320 -0.001 0.000 0.249 4 K C -2.189 174.437 176.600 0.045 0.000 0.942 4 K CA -0.895 55.615 56.287 0.372 0.000 0.806 4 K CB 1.776 34.399 32.500 0.205 0.000 1.227 4 K HN 0.619 nan 8.250 nan 0.000 0.430 5 L N 5.329 126.283 121.223 -0.449 0.000 2.356 5 L HA 0.515 4.855 4.340 -0.001 0.000 0.277 5 L C -1.424 175.322 176.870 -0.207 0.000 0.996 5 L CA -0.396 54.116 54.840 -0.547 0.000 0.822 5 L CB 1.416 42.793 42.059 -1.136 0.000 1.256 5 L HN 0.636 nan 8.230 nan 0.000 0.413 6 I N 6.158 126.658 120.570 -0.118 0.000 2.312 6 I HA 0.313 4.482 4.170 -0.001 0.000 0.290 6 I C -0.955 175.082 176.117 -0.135 0.000 1.008 6 I CA -0.512 60.734 61.300 -0.090 0.000 1.226 6 I CB 1.229 39.198 38.000 -0.053 0.000 1.371 6 I HN 0.438 nan 8.210 nan 0.000 0.468 7 L N 6.793 127.943 121.223 -0.122 0.000 2.280 7 L HA 0.388 4.727 4.340 -0.001 0.000 0.287 7 L C 0.059 176.864 176.870 -0.107 0.000 1.023 7 L CA -0.134 54.621 54.840 -0.142 0.000 0.819 7 L CB 0.734 42.729 42.059 -0.106 0.000 1.212 7 L HN 0.458 nan 8.230 nan 0.000 0.420 8 N N 2.473 121.098 118.700 -0.124 0.000 2.706 8 N HA 0.497 5.236 4.740 -0.001 0.000 0.240 8 N C -0.366 175.092 175.510 -0.087 0.000 1.039 8 N CA -0.200 52.796 53.050 -0.089 0.000 0.888 8 N CB 1.242 39.679 38.487 -0.082 0.000 1.128 8 N HN 0.704 nan 8.380 nan 0.000 0.512 9 G N 1.407 110.167 108.800 -0.068 0.000 2.537 9 G HA2 0.285 4.244 3.960 -0.001 0.000 0.323 9 G HA3 0.285 4.244 3.960 -0.001 0.000 0.323 9 G C 0.579 175.457 174.900 -0.038 0.000 1.207 9 G CA -0.430 44.637 45.100 -0.055 0.000 0.976 9 G HN 0.322 nan 8.290 nan 0.000 0.487 10 K N -0.450 119.933 120.400 -0.029 0.000 2.365 10 K HA 0.003 4.322 4.320 -0.001 0.000 0.197 10 K C 2.103 178.694 176.600 -0.016 0.000 1.042 10 K CA 1.407 57.682 56.287 -0.020 0.000 0.987 10 K CB 0.191 32.682 32.500 -0.015 0.000 0.779 10 K HN 0.634 nan 8.250 nan 0.000 0.484 11 T N -2.372 112.173 114.554 -0.016 0.000 2.975 11 T HA 0.278 4.627 4.350 -0.001 0.000 0.257 11 T C 0.501 175.193 174.700 -0.013 0.000 1.003 11 T CA -0.434 61.659 62.100 -0.011 0.000 0.932 11 T CB -0.074 68.790 68.868 -0.007 0.000 1.087 11 T HN 0.053 nan 8.240 nan 0.000 0.512 12 L N -2.188 119.024 121.223 -0.019 0.000 2.540 12 L HA 0.871 5.211 4.340 -0.001 0.000 0.256 12 L C -1.603 175.250 176.870 -0.029 0.000 1.001 12 L CA -1.227 53.601 54.840 -0.020 0.000 0.843 12 L CB 1.835 43.884 42.059 -0.017 0.000 1.436 12 L HN -0.183 nan 8.230 nan 0.000 0.410 13 K N 0.165 120.548 120.400 -0.028 0.000 2.435 13 K HA 0.947 5.267 4.320 -0.001 0.000 0.251 13 K C -0.752 175.830 176.600 -0.031 0.000 0.954 13 K CA -0.642 55.624 56.287 -0.035 0.000 0.820 13 K CB 2.484 34.965 32.500 -0.032 0.000 1.292 13 K HN 1.094 nan 8.250 nan 0.000 0.436 14 G N -0.094 108.684 108.800 -0.036 0.000 2.559 14 G HA2 0.524 4.483 3.960 -0.001 0.000 0.291 14 G HA3 0.524 4.483 3.960 -0.001 0.000 0.291 14 G C -1.875 173.007 174.900 -0.030 0.000 1.424 14 G CA -0.523 44.561 45.100 -0.027 0.000 0.786 14 G HN 0.290 nan 8.290 nan 0.000 0.485 15 V N 0.656 120.561 119.914 -0.014 0.000 2.569 15 V HA 0.602 4.722 4.120 -0.001 0.000 0.301 15 V C -0.429 175.680 176.094 0.025 0.000 1.044 15 V CA -0.480 61.818 62.300 -0.004 0.000 0.874 15 V CB 1.280 33.107 31.823 0.007 0.000 1.002 15 V HN 0.647 nan 8.190 nan 0.000 0.424 16 L N 4.312 125.561 121.223 0.043 0.000 2.362 16 L HA 0.880 5.220 4.340 -0.001 0.000 0.271 16 L C 0.023 177.058 176.870 0.276 0.000 1.002 16 L CA -0.456 54.474 54.840 0.150 0.000 0.818 16 L CB 2.687 44.886 42.059 0.233 0.000 1.298 16 L HN 0.782 nan 8.230 nan 0.000 0.420 17 T N 0.421 115.172 114.554 0.328 0.000 2.893 17 T HA 0.844 5.193 4.350 -0.001 0.000 0.291 17 T C -0.585 174.334 174.700 0.365 0.000 1.028 17 T CA -0.686 61.649 62.100 0.392 0.000 0.995 17 T CB 2.153 71.162 68.868 0.236 0.000 1.051 17 T HN 0.587 nan 8.240 nan 0.000 0.470 18 I N -1.575 119.204 120.570 0.349 0.000 2.994 18 I HA 0.853 5.023 4.170 -0.001 0.000 0.306 18 I C -1.163 175.062 176.117 0.181 0.000 1.195 18 I CA -1.361 60.046 61.300 0.178 0.000 1.001 18 I CB 2.399 40.376 38.000 -0.040 0.000 1.244 18 I HN 0.633 nan 8.210 nan 0.000 0.437 19 E N 2.890 123.162 120.200 0.120 0.000 2.200 19 E HA 0.783 5.133 4.350 -0.001 0.000 0.283 19 E C -1.089 175.571 176.600 0.100 0.000 1.015 19 E CA -0.323 56.153 56.400 0.126 0.000 0.819 19 E CB 1.523 31.271 29.700 0.080 0.000 1.081 19 E HN 0.909 nan 8.360 nan 0.000 0.397 20 A N 3.198 126.128 122.820 0.184 0.000 2.539 20 A HA 0.441 4.761 4.320 -0.001 0.000 0.296 20 A C 0.587 178.256 177.584 0.143 0.000 1.073 20 A CA -0.288 51.788 52.037 0.065 0.000 0.700 20 A CB 1.024 19.941 19.000 -0.139 0.000 1.296 20 A HN 0.739 nan 8.150 nan 0.000 0.405 21 V N -1.449 118.491 119.914 0.043 0.000 2.667 21 V HA 0.202 4.322 4.120 -0.001 0.000 0.252 21 V C 0.334 176.487 176.094 0.098 0.000 1.065 21 V CA 2.075 64.414 62.300 0.064 0.000 1.083 21 V CB -1.306 30.526 31.823 0.015 0.000 0.692 21 V HN 1.038 nan 8.190 nan 0.000 0.468 22 D N -2.830 117.591 120.400 0.034 0.000 2.692 22 D HA 0.599 5.238 4.640 -0.001 0.000 0.290 22 D C 0.561 176.741 176.300 -0.200 0.000 1.281 22 D CA -0.039 53.989 54.000 0.048 0.000 0.804 22 D CB 1.068 41.884 40.800 0.026 0.000 1.331 22 D HN 0.134 nan 8.370 nan 0.000 0.432 23 A N 0.075 122.836 122.820 -0.098 0.000 1.930 23 A HA 0.257 4.577 4.320 -0.001 0.000 0.217 23 A C 2.100 179.535 177.584 -0.248 0.000 1.175 23 A CA 2.281 54.166 52.037 -0.254 0.000 0.627 23 A CB -1.197 17.821 19.000 0.029 0.000 0.815 23 A HN 0.789 nan 8.150 nan 0.000 0.443 24 A N -0.874 121.852 122.820 -0.157 0.000 1.933 24 A HA -0.073 4.247 4.320 -0.001 0.000 0.218 24 A C 2.287 179.739 177.584 -0.220 0.000 1.175 24 A CA 2.251 54.195 52.037 -0.155 0.000 0.628 24 A CB -1.138 17.802 19.000 -0.101 0.000 0.814 24 A HN 0.418 nan 8.150 nan 0.000 0.444 25 T N 0.220 114.631 114.554 -0.239 0.000 2.737 25 T HA 0.027 4.376 4.350 -0.001 0.000 0.265 25 T C 2.265 176.725 174.700 -0.400 0.000 1.038 25 T CA 1.461 63.400 62.100 -0.268 0.000 1.144 25 T CB -0.456 68.287 68.868 -0.209 0.000 0.866 25 T HN 0.588 nan 8.240 nan 0.000 0.434 26 A N 1.446 123.950 122.820 -0.528 0.000 1.908 26 A HA -0.187 4.132 4.320 -0.001 0.000 0.218 26 A C 2.200 179.343 177.584 -0.735 0.000 1.181 26 A CA 2.071 53.684 52.037 -0.706 0.000 0.627 26 A CB -0.681 17.786 19.000 -0.889 0.000 0.818 26 A HN 0.630 nan 8.150 nan 0.000 0.445 27 E N -0.244 119.601 120.200 -0.591 0.000 2.077 27 E HA -0.251 4.098 4.350 -0.001 0.000 0.193 27 E C 2.096 178.387 176.600 -0.515 0.000 0.989 27 E CA 1.557 57.553 56.400 -0.673 0.000 0.800 27 E CB -0.144 29.368 29.700 -0.314 0.000 0.746 27 E HN 0.634 nan 8.360 nan 0.000 0.452 28 K N 0.106 120.263 120.400 -0.407 0.000 2.026 28 K HA -0.139 4.180 4.320 -0.001 0.000 0.208 28 K C 2.071 178.438 176.600 -0.389 0.000 1.048 28 K CA 1.433 57.516 56.287 -0.341 0.000 0.929 28 K CB -0.004 32.336 32.500 -0.267 0.000 0.713 28 K HN 0.047 nan 8.250 nan 0.000 0.439 29 V N 0.943 120.552 119.914 -0.508 0.000 2.295 29 V HA -0.234 3.885 4.120 -0.001 0.000 0.246 29 V C 2.151 177.784 176.094 -0.768 0.000 1.049 29 V CA 1.720 63.609 62.300 -0.686 0.000 1.024 29 V CB -0.557 30.782 31.823 -0.806 0.000 0.648 29 V HN 0.236 nan 8.190 nan 0.000 0.447 30 F N 0.364 119.961 119.950 -0.587 0.000 2.206 30 F HA -0.029 4.497 4.527 -0.002 0.000 0.298 30 F C 2.350 178.071 175.800 -0.130 0.000 1.090 30 F CA 0.904 58.687 58.000 -0.362 0.000 1.323 30 F CB -0.662 38.123 39.000 -0.359 0.000 1.028 30 F HN 0.063 nan 8.300 nan 0.000 0.492 31 K N -0.173 120.153 120.400 -0.124 0.000 2.147 31 K HA -0.220 4.100 4.320 -0.001 0.000 0.205 31 K C 2.054 178.648 176.600 -0.011 0.000 1.049 31 K CA 1.325 57.520 56.287 -0.153 0.000 0.936 31 K CB -0.268 31.967 32.500 -0.441 0.000 0.722 31 K HN 0.219 nan 8.250 nan 0.000 0.446 32 Q N 0.011 119.758 119.800 -0.089 0.000 2.187 32 Q HA -0.115 4.225 4.340 -0.001 0.000 0.199 32 Q C 1.634 177.717 176.000 0.140 0.000 0.957 32 Q CA 1.335 57.127 55.803 -0.020 0.000 0.857 32 Q CB -0.114 28.569 28.738 -0.092 0.000 0.929 32 Q HN 0.235 nan 8.270 nan 0.000 0.453 33 Y N -0.053 120.308 120.300 0.101 0.000 2.181 33 Y HA -0.069 4.482 4.550 0.002 0.000 0.288 33 Y C 2.319 178.297 175.900 0.129 0.000 1.146 33 Y CA 0.818 58.993 58.100 0.124 0.000 1.164 33 Y CB -1.330 37.245 38.460 0.191 0.000 0.982 33 Y HN 0.260 nan 8.280 nan 0.000 0.515 34 A N 0.397 123.427 122.820 0.350 0.000 1.883 34 A HA -0.277 4.043 4.320 -0.001 0.000 0.217 34 A C 2.243 179.948 177.584 0.201 0.000 1.186 34 A CA 2.044 54.246 52.037 0.274 0.000 0.624 34 A CB -1.045 18.211 19.000 0.427 0.000 0.822 34 A HN 0.492 nan 8.150 nan 0.000 0.444 35 N N 0.370 119.182 118.700 0.187 0.000 2.104 35 N HA -0.177 4.563 4.740 -0.001 0.000 0.190 35 N C 1.184 176.755 175.510 0.102 0.000 1.024 35 N CA 1.945 55.069 53.050 0.122 0.000 0.853 35 N CB -0.387 38.149 38.487 0.082 0.000 1.008 35 N HN 0.419 nan 8.380 nan 0.000 0.424 36 D N -0.012 120.461 120.400 0.122 0.000 2.133 36 D HA -0.140 4.500 4.640 -0.001 0.000 0.195 36 D C 1.618 177.963 176.300 0.074 0.000 0.997 36 D CA 0.917 54.977 54.000 0.100 0.000 0.840 36 D CB -0.220 40.659 40.800 0.131 0.000 0.947 36 D HN 0.386 nan 8.370 nan 0.000 0.452 37 L N -0.678 120.595 121.223 0.083 0.000 2.591 37 L HA 0.165 4.505 4.340 -0.001 0.000 0.228 37 L C 1.388 178.286 176.870 0.046 0.000 1.133 37 L CA 0.325 55.197 54.840 0.054 0.000 0.880 37 L CB -0.050 42.039 42.059 0.050 0.000 1.033 37 L HN 0.097 nan 8.230 nan 0.000 0.450 38 G N 0.598 109.433 108.800 0.058 0.000 2.176 38 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.252 38 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.252 38 G C 0.048 174.978 174.900 0.050 0.000 1.024 38 G CA 0.109 45.240 45.100 0.050 0.000 0.755 38 G HN 0.132 nan 8.290 nan 0.000 0.507 39 V N 0.554 120.506 119.914 0.063 0.000 2.394 39 V HA 0.709 4.829 4.120 -0.001 0.000 0.282 39 V C -0.085 176.062 176.094 0.088 0.000 1.031 39 V CA -0.352 61.973 62.300 0.042 0.000 0.881 39 V CB 1.801 33.629 31.823 0.008 0.000 0.982 39 V HN 0.374 nan 8.190 nan 0.000 0.451 40 D N 2.093 122.533 120.400 0.067 0.000 2.661 40 D HA 0.801 5.441 4.640 -0.001 0.000 0.228 40 D C 0.012 176.341 176.300 0.048 0.000 1.210 40 D CA 0.585 54.670 54.000 0.141 0.000 0.826 40 D CB 2.562 43.474 40.800 0.186 0.000 1.542 40 D HN 0.766 nan 8.370 nan 0.000 0.447 41 G N 0.961 109.794 108.800 0.054 0.000 2.441 41 G HA2 0.221 4.180 3.960 -0.001 0.000 0.225 41 G HA3 0.221 4.180 3.960 -0.001 0.000 0.225 41 G C -1.334 173.578 174.900 0.020 0.000 1.200 41 G CA -0.696 44.398 45.100 -0.009 0.000 0.947 41 G HN 0.413 nan 8.290 nan 0.000 0.484 42 E N -0.089 120.084 120.200 -0.046 0.000 2.259 42 E HA 0.380 4.730 4.350 -0.001 0.000 0.281 42 E C -1.226 175.342 176.600 -0.053 0.000 1.037 42 E CA -0.060 56.358 56.400 0.030 0.000 0.854 42 E CB 1.198 30.910 29.700 0.019 0.000 1.051 42 E HN 0.357 nan 8.360 nan 0.000 0.409 43 W N 1.758 123.094 121.300 0.060 0.000 2.551 43 W HA 0.335 4.995 4.660 -0.001 0.000 0.330 43 W C 0.193 176.774 176.519 0.102 0.000 1.063 43 W CA -0.332 57.069 57.345 0.093 0.000 1.222 43 W CB 1.819 31.345 29.460 0.110 0.000 1.349 43 W HN 0.398 nan 8.180 nan 0.000 0.536 44 T N -0.457 114.311 114.554 0.356 0.000 2.896 44 T HA 0.647 4.997 4.350 -0.001 0.000 0.297 44 T C -1.935 172.972 174.700 0.345 0.000 1.108 44 T CA -0.756 61.505 62.100 0.268 0.000 1.004 44 T CB 2.179 71.121 68.868 0.123 0.000 1.159 44 T HN 0.335 nan 8.240 nan 0.000 0.499 45 Y N 0.823 121.153 120.300 0.050 0.000 2.470 45 Y HA 0.585 5.134 4.550 -0.001 0.000 0.341 45 Y C -1.819 173.998 175.900 -0.139 0.000 1.021 45 Y CA -1.301 56.696 58.100 -0.173 0.000 1.025 45 Y CB 2.160 40.434 38.460 -0.312 0.000 1.266 45 Y HN 0.861 nan 8.280 nan 0.000 0.448 46 D N 4.384 124.245 120.400 -0.899 0.000 2.461 46 D HA 0.147 4.786 4.640 -0.001 0.000 0.240 46 D C 0.002 175.666 176.300 -1.060 0.000 1.094 46 D CA -0.106 53.467 54.000 -0.711 0.000 0.868 46 D CB 1.316 41.907 40.800 -0.349 0.000 1.062 46 D HN 0.810 nan 8.370 nan 0.000 0.530 47 D N 2.553 122.431 120.400 -0.870 0.000 2.264 47 D HA -0.044 4.595 4.640 -0.001 0.000 0.208 47 D C 1.752 177.919 176.300 -0.223 0.000 0.966 47 D CA 1.063 54.766 54.000 -0.494 0.000 0.864 47 D CB 0.401 41.169 40.800 -0.053 0.000 0.933 47 D HN 0.449 nan 8.370 nan 0.000 0.499 48 A N -0.558 122.139 122.820 -0.206 0.000 1.968 48 A HA -0.070 4.250 4.320 -0.001 0.000 0.217 48 A C 2.169 179.683 177.584 -0.116 0.000 1.169 48 A CA 1.980 53.945 52.037 -0.120 0.000 0.638 48 A CB -0.618 18.323 19.000 -0.098 0.000 0.812 48 A HN 0.380 nan 8.150 nan 0.000 0.446 49 T N -5.031 109.429 114.554 -0.156 0.000 3.054 49 T HA 0.197 4.546 4.350 -0.001 0.000 0.255 49 T C 0.429 175.081 174.700 -0.080 0.000 1.035 49 T CA 0.434 62.471 62.100 -0.106 0.000 0.941 49 T CB 0.141 68.952 68.868 -0.095 0.000 1.026 49 T HN 0.285 nan 8.240 nan 0.000 0.533 50 K N 0.805 121.149 120.400 -0.093 0.000 3.160 50 K HA -0.112 4.208 4.320 -0.001 0.000 0.280 50 K C -0.465 176.314 176.600 0.298 0.000 1.154 50 K CA 0.800 57.161 56.287 0.123 0.000 0.822 50 K CB -3.044 29.391 32.500 -0.108 0.000 1.239 50 K HN 0.586 nan 8.250 nan 0.000 0.489 51 T N 1.000 115.590 114.554 0.060 0.000 2.809 51 T HA 0.651 5.001 4.350 -0.001 0.000 0.284 51 T C -0.031 174.728 174.700 0.099 0.000 0.992 51 T CA -0.515 61.666 62.100 0.135 0.000 0.957 51 T CB 0.607 69.495 68.868 0.034 0.000 0.942 51 T HN 0.033 nan 8.240 nan 0.000 0.439 52 F N 1.594 121.741 119.950 0.327 0.000 2.397 52 F HA 0.613 5.140 4.527 0.000 0.000 0.331 52 F C 1.108 176.952 175.800 0.074 0.000 1.090 52 F CA -0.606 57.579 58.000 0.308 0.000 1.065 52 F CB 1.614 40.795 39.000 0.302 0.000 1.184 52 F HN 0.347 nan 8.300 nan 0.000 0.499 53 T N 1.947 116.640 114.554 0.233 0.000 2.900 53 T HA 0.571 4.921 4.350 -0.001 0.000 0.295 53 T C -1.462 173.086 174.700 -0.252 0.000 1.044 53 T CA -0.682 61.408 62.100 -0.017 0.000 0.995 53 T CB 2.067 70.921 68.868 -0.023 0.000 1.072 53 T HN 0.459 nan 8.240 nan 0.000 0.473 54 V N 2.659 122.264 119.914 -0.515 0.000 2.577 54 V HA 0.748 4.868 4.120 -0.001 0.000 0.303 54 V C -1.111 174.715 176.094 -0.446 0.000 1.042 54 V CA -0.145 61.631 62.300 -0.873 0.000 0.872 54 V CB 2.037 32.926 31.823 -1.557 0.000 0.998 54 V HN 1.003 nan 8.190 nan 0.000 0.423 55 T N 6.445 120.796 114.554 -0.339 0.000 2.881 55 T HA 0.494 4.844 4.350 -0.001 0.000 0.291 55 T C -0.483 174.133 174.700 -0.139 0.000 0.990 55 T CA -0.474 61.514 62.100 -0.186 0.000 0.976 55 T CB 1.480 70.275 68.868 -0.121 0.000 0.970 55 T HN 0.798 nan 8.240 nan 0.000 0.438 56 E N 0.000 120.137 120.200 -0.105 0.000 0.000 56 E HA 0.000 4.350 4.350 -0.001 0.000 0.000 56 E CA 0.000 56.363 56.400 -0.062 0.000 0.000 56 E CB 0.000 29.669 29.700 -0.051 0.000 0.000 56 E HN 0.000 nan 8.360 nan 0.000 0.000