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 3g7l_1_A DATA FIRST_RESID 19 DATA SEQUENCE ADVYEVEDIL ADRVNKNGIN EYYIKWAGYD WYDNTWEPEQ NLFGAEKVLK DATA SEQUENCE KWKKR 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 19 A HA 0.000 4.246 4.320 -0.124 0.000 0.244 19 A C 0.000 177.460 177.584 -0.207 0.000 1.274 19 A CA 0.000 51.964 52.037 -0.122 0.000 0.836 19 A CB 0.000 18.962 19.000 -0.063 0.000 0.831 20 D N 1.239 121.564 120.400 -0.126 0.000 2.504 20 D HA 0.098 4.674 4.640 -0.107 0.000 0.243 20 D C -0.850 175.352 176.300 -0.163 0.000 1.203 20 D CA -0.071 53.871 54.000 -0.097 0.000 0.847 20 D CB 0.134 40.948 40.800 0.024 0.000 0.973 20 D HN -0.074 8.257 8.370 -0.066 0.000 0.490 21 V N -0.395 119.292 119.914 -0.379 0.000 2.417 21 V HA 0.055 4.144 4.120 -0.052 0.000 0.291 21 V C -1.405 174.393 176.094 -0.494 0.000 1.024 21 V CA -0.405 61.763 62.300 -0.221 0.000 0.861 21 V CB 0.808 32.633 31.823 0.002 0.000 0.985 21 V HN -0.632 7.189 8.190 -0.445 0.101 0.436 22 Y N 3.629 123.861 120.300 -0.113 0.000 2.634 22 Y HA 0.224 4.755 4.550 -0.032 0.000 0.340 22 Y C -1.110 174.884 175.900 0.156 0.000 1.058 22 Y CA -2.289 55.773 58.100 -0.063 0.000 1.081 22 Y CB 2.723 40.972 38.460 -0.351 0.000 1.295 22 Y HN -0.068 8.283 8.280 0.119 0.000 0.487 23 E N 2.256 122.661 120.200 0.340 0.000 2.344 23 E HA -0.005 4.442 4.350 0.161 0.000 0.270 23 E C -0.944 175.835 176.600 0.298 0.000 1.021 23 E CA -0.101 56.443 56.400 0.240 0.000 0.887 23 E CB 0.812 30.610 29.700 0.163 0.000 0.997 23 E HN 0.241 8.803 8.360 0.338 0.000 0.429 24 V N 7.556 127.515 119.914 0.075 0.000 2.432 24 V HA -0.144 3.783 4.120 -0.321 0.000 0.271 24 V C -0.326 175.667 176.094 -0.168 0.000 1.046 24 V CA 0.557 62.743 62.300 -0.190 0.000 0.945 24 V CB 0.265 31.893 31.823 -0.324 0.000 0.992 24 V HN 0.419 8.631 8.190 0.035 0.000 0.471 25 E N 8.322 128.390 120.200 -0.218 0.000 2.076 25 E HA -0.157 4.124 4.350 -0.116 0.000 0.190 25 E C -0.442 176.021 176.600 -0.228 0.000 0.979 25 E CA 1.928 58.218 56.400 -0.182 0.000 0.807 25 E CB 1.588 31.183 29.700 -0.174 0.000 0.761 25 E HN 0.582 8.778 8.360 -0.272 0.000 0.454 26 D N -4.697 115.490 120.400 -0.354 0.000 2.694 26 D HA 0.165 4.657 4.640 -0.247 0.000 0.260 26 D C -2.122 173.901 176.300 -0.462 0.000 1.250 26 D CA -0.558 53.250 54.000 -0.320 0.000 0.763 26 D CB 2.896 43.556 40.800 -0.233 0.000 1.311 26 D HN -0.670 7.423 8.370 -0.463 0.000 0.420 27 I N 0.638 120.959 120.570 -0.415 0.000 2.359 27 I HA 0.228 4.143 4.170 -0.669 -0.146 0.294 27 I C -0.653 175.084 176.117 -0.634 0.000 0.987 27 I CA -0.405 60.520 61.300 -0.625 0.000 1.225 27 I CB 1.518 39.046 38.000 -0.786 0.000 1.366 27 I HN 0.364 8.396 8.210 -0.296 0.000 0.466 28 L N 5.794 126.640 121.223 -0.628 0.000 2.537 28 L HA 0.186 4.441 4.340 -0.142 0.000 0.224 28 L C -0.435 176.296 176.870 -0.231 0.000 1.065 28 L CA -0.803 53.858 54.840 -0.298 0.000 0.860 28 L CB 0.560 42.549 42.059 -0.117 0.000 1.086 28 L HN 0.335 8.171 8.230 -0.656 0.000 0.482 29 A N -2.568 119.997 122.820 -0.426 0.000 2.586 29 A HA 0.183 4.662 4.320 0.265 0.000 0.290 29 A C -2.890 174.698 177.584 0.006 0.000 1.086 29 A CA -0.197 51.830 52.037 -0.018 0.000 0.665 29 A CB 2.581 21.689 19.000 0.180 0.000 1.279 29 A HN -0.671 7.139 8.150 -0.567 0.000 0.423 30 D N -2.986 117.636 120.400 0.370 0.000 2.596 30 D HA 1.002 5.964 4.640 0.279 -0.155 0.234 30 D C -1.290 175.129 176.300 0.199 0.000 1.181 30 D CA -1.164 52.987 54.000 0.252 0.000 0.856 30 D CB 3.548 44.397 40.800 0.081 0.000 1.498 30 D HN 0.024 8.676 8.370 0.471 0.000 0.446 31 R N -3.760 116.737 120.500 -0.005 0.000 2.734 31 R HA 0.379 4.674 4.340 -0.076 0.000 0.271 31 R C -2.029 174.178 176.300 -0.156 0.000 1.021 31 R CA -1.205 54.814 56.100 -0.134 0.000 0.893 31 R CB 2.999 33.075 30.300 -0.373 0.000 1.244 31 R HN 0.302 8.528 8.270 -0.072 0.000 0.464 32 V N 1.552 121.389 119.914 -0.128 0.000 2.394 32 V HA 0.187 4.411 4.120 -0.090 -0.158 0.282 32 V C -0.154 175.868 176.094 -0.120 0.000 1.031 32 V CA -0.853 61.388 62.300 -0.098 0.000 0.881 32 V CB 0.954 32.743 31.823 -0.057 0.000 0.982 32 V HN 0.296 8.415 8.190 -0.118 0.000 0.451 33 N N 7.665 126.303 118.700 -0.102 0.000 2.385 33 N HA 0.043 4.699 4.740 -0.139 0.000 0.291 33 N C 0.822 176.292 175.510 -0.068 0.000 1.298 33 N CA -0.418 52.570 53.050 -0.102 0.000 0.955 33 N CB 0.237 38.676 38.487 -0.079 0.000 1.096 33 N HN 0.039 8.371 8.380 -0.081 0.000 0.543 34 K N -3.508 116.859 120.400 -0.056 0.000 2.217 34 K HA -0.150 4.145 4.320 -0.042 0.000 0.202 34 K C 0.292 176.878 176.600 -0.024 0.000 1.051 34 K CA 2.359 58.622 56.287 -0.039 0.000 0.952 34 K CB -0.410 32.069 32.500 -0.035 0.000 0.736 34 K HN 0.219 8.434 8.250 -0.058 0.000 0.453 35 N N -1.308 117.382 118.700 -0.017 0.000 2.398 35 N HA 0.027 4.765 4.740 -0.003 0.000 0.188 35 N C 0.039 175.549 175.510 -0.001 0.000 1.122 35 N CA -0.268 52.779 53.050 -0.004 0.000 0.866 35 N CB -0.153 38.337 38.487 0.005 0.000 0.970 35 N HN -0.413 8.109 8.380 -0.019 -0.153 0.462 36 G N -0.779 108.016 108.800 -0.009 0.000 2.143 36 G HA2 -0.479 3.474 3.960 -0.012 0.000 0.248 36 G HA3 -0.479 3.481 3.960 0.001 0.000 0.248 36 G C -0.796 174.108 174.900 0.007 0.000 0.991 36 G CA 0.513 45.610 45.100 -0.004 0.000 0.689 36 G HN -0.542 7.744 8.290 -0.019 -0.007 0.522 37 I N 1.064 121.639 120.570 0.007 0.000 2.353 37 I HA -0.033 4.162 4.170 0.042 0.000 0.293 37 I C -0.945 175.178 176.117 0.009 0.000 0.992 37 I CA -0.658 60.659 61.300 0.028 0.000 1.268 37 I CB 1.330 39.356 38.000 0.043 0.000 1.387 37 I HN -0.446 8.031 8.210 -0.001 -0.268 0.478 38 N N 7.434 126.149 118.700 0.025 0.000 2.454 38 N HA -0.016 4.835 4.740 -0.123 -0.185 0.260 38 N C -0.855 174.602 175.510 -0.089 0.000 1.218 38 N CA 0.709 53.717 53.050 -0.069 0.000 0.904 38 N CB 0.469 38.949 38.487 -0.011 0.000 1.065 38 N HN 0.480 8.897 8.380 0.062 0.000 0.462 39 E N 1.942 122.019 120.200 -0.205 0.000 2.256 39 E HA 0.692 5.301 4.350 0.116 -0.189 0.267 39 E C -1.358 175.167 176.600 -0.124 0.000 0.892 39 E CA -1.391 55.002 56.400 -0.012 0.000 0.775 39 E CB 4.575 34.349 29.700 0.124 0.000 1.207 39 E HN 0.374 8.594 8.360 -0.233 0.000 0.420 40 Y N -0.492 119.952 120.300 0.240 0.000 2.425 40 Y HA 0.414 5.132 4.550 0.015 -0.159 0.344 40 Y C -0.697 175.062 175.900 -0.234 0.000 0.969 40 Y CA -1.834 56.249 58.100 -0.027 0.000 1.052 40 Y CB 3.674 41.993 38.460 -0.235 0.000 1.215 40 Y HN 0.736 9.228 8.280 0.354 0.000 0.451 41 Y N 4.732 124.602 120.300 -0.716 0.000 2.452 41 Y HA 0.251 4.206 4.550 -1.265 -0.164 0.348 41 Y C -1.666 173.739 175.900 -0.825 0.000 0.985 41 Y CA -1.637 55.756 58.100 -1.178 0.000 1.214 41 Y CB 0.493 37.959 38.460 -1.657 0.000 1.136 41 Y HN 0.336 8.348 8.280 -0.448 0.000 0.523 42 I N 8.222 128.179 120.570 -1.022 0.000 2.331 42 I HA 0.338 4.046 4.170 -1.015 -0.147 0.292 42 I C -1.415 173.907 176.117 -1.325 0.000 0.998 42 I CA -3.218 57.378 61.300 -1.174 0.000 1.267 42 I CB 0.489 37.596 38.000 -1.488 0.000 1.386 42 I HN 0.660 8.307 8.210 -0.939 0.000 0.476 43 K N 7.106 126.833 120.400 -1.121 0.000 2.285 43 K HA 0.265 4.159 4.320 -1.008 -0.179 0.286 43 K C -1.442 174.714 176.600 -0.740 0.000 1.072 43 K CA -1.969 53.730 56.287 -0.979 0.000 0.913 43 K CB 0.416 32.345 32.500 -0.952 0.000 1.067 43 K HN -0.183 7.478 8.250 -0.981 0.000 0.479 44 W N 6.673 127.735 121.300 -0.397 0.000 2.335 44 W HA 0.138 4.773 4.660 -0.224 -0.109 0.306 44 W C -0.207 176.271 176.519 -0.068 0.000 1.216 44 W CA -1.652 55.553 57.345 -0.233 0.000 1.237 44 W CB 0.686 29.947 29.460 -0.333 0.000 1.243 44 W HN 0.357 8.368 8.180 -0.283 0.000 0.493 45 A N 3.859 126.783 122.820 0.174 0.000 2.580 45 A HA -0.214 4.133 4.320 0.044 0.000 0.244 45 A C 0.372 178.079 177.584 0.205 0.000 1.045 45 A CA 1.345 53.457 52.037 0.125 0.000 0.761 45 A CB -0.179 18.881 19.000 0.100 0.000 0.962 45 A HN -0.295 8.000 8.150 0.151 -0.055 0.512 46 G N 2.163 111.007 108.800 0.073 0.000 2.143 46 G HA2 -0.341 3.574 3.960 -0.074 0.000 0.249 46 G HA3 -0.341 3.561 3.960 -0.095 0.000 0.249 46 G C -0.547 174.192 174.900 -0.268 0.000 0.981 46 G CA 0.327 45.387 45.100 -0.068 0.000 0.665 46 G HN 0.612 8.926 8.290 0.040 0.000 0.528 47 Y N -0.620 119.679 120.300 -0.002 0.000 2.499 47 Y HA 0.205 4.756 4.550 0.002 0.000 0.347 47 Y C -1.875 174.017 175.900 -0.014 0.000 0.987 47 Y CA -1.568 56.527 58.100 -0.009 0.000 1.044 47 Y CB 3.521 41.961 38.460 -0.032 0.000 1.245 47 Y HN -0.556 7.799 8.280 0.199 0.044 0.461 48 D N 0.560 121.072 120.400 0.186 0.000 2.383 48 D HA -0.071 4.672 4.640 0.172 0.000 0.248 48 D C 1.120 177.488 176.300 0.114 0.000 1.170 48 D CA -1.752 52.367 54.000 0.198 0.000 0.977 48 D CB 0.942 41.936 40.800 0.322 0.000 1.120 48 D HN 0.086 8.586 8.370 0.216 0.000 0.481 49 W N -2.604 118.605 121.300 -0.150 0.000 2.538 49 W HA -0.092 4.639 4.660 -0.218 -0.201 0.254 49 W C 1.799 178.127 176.519 -0.318 0.000 1.249 49 W CA 2.432 59.600 57.345 -0.294 0.000 1.253 49 W CB -0.125 29.101 29.460 -0.390 0.000 1.130 49 W HN 0.423 8.824 8.180 0.369 0.000 0.618 50 Y N -3.875 116.558 120.300 0.222 0.000 2.561 50 Y HA -0.103 4.556 4.550 0.182 0.000 0.291 50 Y C 0.828 176.792 175.900 0.107 0.000 1.141 50 Y CA 1.300 59.496 58.100 0.160 0.000 1.303 50 Y CB -0.825 37.712 38.460 0.129 0.000 1.015 50 Y HN -0.721 7.676 8.280 0.043 -0.092 0.547 51 D N -2.525 117.980 120.400 0.175 0.000 2.349 51 D HA 0.105 4.796 4.640 0.085 0.000 0.214 51 D C -0.716 175.611 176.300 0.045 0.000 1.063 51 D CA 0.513 54.567 54.000 0.090 0.000 0.847 51 D CB -0.417 40.438 40.800 0.092 0.000 0.933 51 D HN -0.212 8.090 8.370 0.154 0.161 0.513 52 N N -0.864 117.786 118.700 -0.084 0.000 2.407 52 N HA -0.094 4.561 4.740 -0.438 -0.178 0.250 52 N C -0.447 174.967 175.510 -0.161 0.000 1.236 52 N CA 1.511 54.324 53.050 -0.396 0.000 0.879 52 N CB 0.566 38.494 38.487 -0.933 0.000 1.088 52 N HN -0.775 7.504 8.380 -0.082 0.051 0.450 53 T N -2.569 111.864 114.554 -0.203 0.000 2.903 53 T HA 0.256 4.737 4.350 0.217 0.000 0.299 53 T C -1.393 173.314 174.700 0.012 0.000 1.093 53 T CA -1.757 60.404 62.100 0.102 0.000 1.002 53 T CB 2.631 71.657 68.868 0.265 0.000 1.127 53 T HN -0.370 7.619 8.240 -0.418 0.000 0.488 54 W N 2.908 124.364 121.300 0.261 0.000 2.311 54 W HA 0.269 5.240 4.660 0.199 -0.192 0.310 54 W C -0.315 176.280 176.519 0.127 0.000 1.274 54 W CA -0.174 57.280 57.345 0.182 0.000 1.215 54 W CB 0.965 30.490 29.460 0.109 0.000 1.227 54 W HN 0.517 9.014 8.180 0.528 0.000 0.523 55 E N 3.460 123.843 120.200 0.304 0.000 2.238 55 E HA 0.546 5.046 4.350 0.250 0.000 0.267 55 E C -2.126 174.634 176.600 0.267 0.000 0.887 55 E CA -3.661 52.889 56.400 0.251 0.000 0.769 55 E CB 2.354 32.172 29.700 0.197 0.000 1.187 55 E HN 0.527 9.044 8.360 0.262 0.000 0.416 56 P HA 0.182 4.884 4.420 0.199 -0.163 0.269 56 P C 0.898 178.351 177.300 0.256 0.000 1.215 56 P CA -0.418 62.808 63.100 0.210 0.000 0.780 56 P CB 1.231 33.023 31.700 0.154 0.000 0.898 57 E N 2.534 122.918 120.200 0.307 0.000 2.114 57 E HA -0.529 4.012 4.350 0.318 0.000 0.199 57 E C 2.204 178.898 176.600 0.157 0.000 1.008 57 E CA 4.000 60.574 56.400 0.290 0.000 0.810 57 E CB -0.132 29.756 29.700 0.313 0.000 0.739 57 E HN -0.088 8.447 8.360 0.290 0.000 0.456 58 Q N -2.098 117.800 119.800 0.164 0.000 2.181 58 Q HA -0.283 4.157 4.340 0.167 0.000 0.205 58 Q C 2.053 178.197 176.000 0.240 0.000 0.980 58 Q CA 2.548 58.456 55.803 0.176 0.000 0.862 58 Q CB -0.761 28.070 28.738 0.155 0.000 0.905 58 Q HN 0.373 8.741 8.270 0.164 0.000 0.429 59 N N -0.234 118.585 118.700 0.197 0.000 2.573 59 N HA -0.142 4.799 4.740 0.334 0.000 0.187 59 N C 0.746 176.211 175.510 -0.074 0.000 1.107 59 N CA 1.837 54.999 53.050 0.187 0.000 0.918 59 N CB -0.166 38.427 38.487 0.177 0.000 0.966 59 N HN -0.451 8.020 8.380 0.178 0.016 0.448 60 L N -1.272 119.906 121.223 -0.076 0.000 2.728 60 L HA 0.196 4.340 4.340 -0.326 0.000 0.235 60 L C 0.422 177.159 176.870 -0.222 0.000 1.197 60 L CA -1.426 53.274 54.840 -0.233 0.000 0.992 60 L CB -1.596 40.326 42.059 -0.229 0.000 1.263 60 L HN -0.530 7.537 8.230 0.016 0.173 0.484 61 F N 0.792 120.748 119.950 0.009 0.000 2.192 61 F HA -0.272 4.255 4.527 0.001 0.000 0.301 61 F C 0.908 176.709 175.800 0.001 0.000 1.079 61 F CA 2.345 60.349 58.000 0.007 0.000 1.303 61 F CB -1.406 37.604 39.000 0.017 0.000 1.024 61 F HN -0.794 7.384 8.300 -0.069 0.081 0.494 62 G N -3.012 105.534 108.800 -0.423 0.000 3.042 62 G HA2 -0.072 3.932 3.960 0.074 0.000 0.212 62 G HA3 -0.072 3.748 3.960 -0.232 0.000 0.212 62 G C -0.318 174.504 174.900 -0.129 0.000 1.166 62 G CA -0.665 44.346 45.100 -0.149 0.000 0.767 62 G HN 0.073 7.698 8.290 -1.065 0.026 0.546 63 A N 0.672 123.392 122.820 -0.167 0.000 2.812 63 A HA 0.288 4.534 4.320 -0.123 0.000 0.294 63 A C -0.944 176.568 177.584 -0.118 0.000 1.014 63 A CA -0.886 51.059 52.037 -0.153 0.000 1.024 63 A CB 0.435 19.300 19.000 -0.226 0.000 1.162 63 A HN -0.287 7.586 8.150 -0.186 0.165 0.511 64 E N 0.747 120.907 120.200 -0.066 0.000 2.058 64 E HA -0.493 3.828 4.350 -0.048 0.000 0.194 64 E C 1.352 177.928 176.600 -0.041 0.000 0.997 64 E CA 4.137 60.512 56.400 -0.042 0.000 0.801 64 E CB -0.056 29.640 29.700 -0.007 0.000 0.746 64 E HN 0.339 8.670 8.360 -0.047 0.000 0.450 65 K N -1.715 118.664 120.400 -0.035 0.000 2.026 65 K HA -0.242 4.070 4.320 -0.014 0.000 0.208 65 K C 2.282 178.866 176.600 -0.027 0.000 1.048 65 K CA 3.047 59.320 56.287 -0.024 0.000 0.929 65 K CB -0.344 32.144 32.500 -0.019 0.000 0.713 65 K HN -0.057 8.172 8.250 -0.035 0.000 0.439 66 V N -1.034 118.848 119.914 -0.053 0.000 2.548 66 V HA -0.250 3.860 4.120 -0.017 0.000 0.249 66 V C 1.286 177.362 176.094 -0.028 0.000 1.055 66 V CA 2.697 64.968 62.300 -0.049 0.000 1.065 66 V CB -0.171 31.590 31.823 -0.103 0.000 0.681 66 V HN -0.651 7.496 8.190 -0.071 0.000 0.462 67 L N 0.345 121.515 121.223 -0.088 0.000 2.046 67 L HA -0.328 3.923 4.340 -0.149 0.000 0.208 67 L C 1.477 178.362 176.870 0.024 0.000 1.077 67 L CA 3.291 58.066 54.840 -0.108 0.000 0.747 67 L CB -0.383 41.550 42.059 -0.210 0.000 0.896 67 L HN -0.444 7.719 8.230 -0.111 0.000 0.432 68 K N -2.266 118.140 120.400 0.011 0.000 2.167 68 K HA -0.321 4.020 4.320 0.035 0.000 0.203 68 K C 2.192 178.816 176.600 0.040 0.000 1.052 68 K CA 3.462 59.765 56.287 0.027 0.000 0.956 68 K CB -0.265 32.240 32.500 0.010 0.000 0.735 68 K HN -0.460 7.784 8.250 -0.010 0.000 0.451 69 K N 0.787 121.216 120.400 0.048 0.000 2.026 69 K HA -0.321 4.014 4.320 0.025 0.000 0.208 69 K C 1.415 178.066 176.600 0.085 0.000 1.048 69 K CA 3.428 59.746 56.287 0.051 0.000 0.929 69 K CB -0.066 32.464 32.500 0.050 0.000 0.713 69 K HN -0.450 7.824 8.250 0.039 0.000 0.439 70 W N -1.501 119.777 121.300 -0.036 0.000 2.338 70 W HA -0.299 4.363 4.660 0.002 0.000 0.304 70 W C 0.840 177.376 176.519 0.028 0.000 1.212 70 W CA 3.186 60.528 57.345 -0.006 0.000 1.264 70 W CB 0.015 29.465 29.460 -0.017 0.000 1.142 70 W HN -0.279 8.067 8.180 0.276 0.000 0.512 71 K N -3.310 117.112 120.400 0.036 0.000 2.148 71 K HA -0.253 4.004 4.320 -0.105 0.000 0.204 71 K C 1.873 178.405 176.600 -0.112 0.000 1.050 71 K CA 2.046 58.308 56.287 -0.041 0.000 0.942 71 K CB 0.213 32.764 32.500 0.084 0.000 0.724 71 K HN -0.548 7.796 8.250 0.158 0.000 0.446 72 K N -2.700 117.653 120.400 -0.078 0.000 2.167 72 K HA -0.142 4.141 4.320 -0.061 0.000 0.203 72 K C 1.102 177.634 176.600 -0.112 0.000 1.052 72 K CA 1.285 57.529 56.287 -0.072 0.000 0.956 72 K CB 0.486 32.965 32.500 -0.036 0.000 0.735 72 K HN -0.606 7.617 8.250 -0.046 0.000 0.451 73 R N 0.000 120.404 120.500 -0.160 0.000 2.786 73 R HA 0.000 4.272 4.340 -0.113 0.000 0.208 73 R CA 0.000 55.998 56.100 -0.169 0.000 0.921 73 R CB 0.000 30.187 30.300 -0.188 0.000 0.687 73 R HN 0.000 8.166 8.270 -0.172 0.000 0.535