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 2ibz_1_I DATA FIRST_RESID 4 DATA SEQUENCE SSLYKTFFKR NAVFVGTIFA GAFVFQTVFD TAITSWYENH NKGKLWKDVK DATA SEQUENCE ARIAA 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 4 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 4 S C 0.000 174.664 174.600 0.107 0.000 1.055 4 S CA 0.000 58.242 58.200 0.071 0.000 1.107 4 S CB 0.000 63.251 63.200 0.084 0.000 0.593 5 S N 3.400 119.147 115.700 0.078 0.000 2.555 5 S HA -0.019 4.450 4.470 -0.001 0.000 0.230 5 S C 1.661 176.301 174.600 0.067 0.000 0.978 5 S CA 0.495 58.735 58.200 0.066 0.000 0.934 5 S CB -0.217 62.998 63.200 0.025 0.000 0.766 5 S HN 0.709 9.019 8.310 -0.000 0.000 0.533 6 L N 0.468 121.758 121.223 0.110 0.000 2.201 6 L HA 0.019 4.359 4.340 -0.001 0.000 0.212 6 L C 1.787 178.798 176.870 0.235 0.000 1.105 6 L CA 1.592 56.513 54.840 0.134 0.000 0.775 6 L CB -0.582 41.591 42.059 0.190 0.000 0.913 6 L HN 0.349 8.579 8.230 -0.000 0.000 0.440 7 Y N 0.287 120.688 120.300 0.169 0.000 2.184 7 Y HA -0.141 4.408 4.550 -0.001 0.000 0.290 7 Y C 2.287 178.300 175.900 0.188 0.000 1.129 7 Y CA 1.648 59.905 58.100 0.262 0.000 1.144 7 Y CB -0.014 38.566 38.460 0.200 0.000 0.995 7 Y HN 0.098 8.378 8.280 -0.000 0.000 0.513 8 K N -0.343 120.186 120.400 0.215 0.000 2.442 8 K HA -0.116 4.203 4.320 -0.001 0.000 0.198 8 K C 1.863 178.413 176.600 -0.083 0.000 1.044 8 K CA 1.451 57.791 56.287 0.087 0.000 0.948 8 K CB -0.211 32.349 32.500 0.100 0.000 0.762 8 K HN 0.540 8.790 8.250 -0.000 0.000 0.472 9 T N -1.778 112.653 114.554 -0.206 0.000 2.894 9 T HA -0.026 4.324 4.350 -0.001 0.000 0.258 9 T C 1.694 176.074 174.700 -0.532 0.000 1.043 9 T CA 0.560 62.418 62.100 -0.402 0.000 1.141 9 T CB -0.232 68.273 68.868 -0.606 0.000 0.873 9 T HN -0.003 8.237 8.240 -0.000 0.000 0.449 10 F N 0.778 120.460 119.950 -0.446 0.000 2.179 10 F HA 0.367 4.893 4.527 -0.001 0.000 0.292 10 F C 1.663 176.876 175.800 -0.979 0.000 1.089 10 F CA 0.171 57.681 58.000 -0.817 0.000 1.295 10 F CB -0.309 37.924 39.000 -1.279 0.000 1.041 10 F HN 0.122 8.422 8.300 -0.000 0.000 0.487 11 F N -0.476 119.347 119.950 -0.212 0.000 2.704 11 F HA 0.268 4.794 4.527 -0.001 0.000 0.304 11 F C 0.232 175.936 175.800 -0.160 0.000 1.094 11 F CA -0.828 56.990 58.000 -0.302 0.000 1.275 11 F CB -0.709 37.891 39.000 -0.667 0.000 1.073 11 F HN -0.310 7.990 8.300 -0.000 0.000 0.586 12 K N 2.100 122.496 120.400 -0.007 0.000 5.230 12 K HA -0.299 4.020 4.320 -0.001 0.000 0.331 12 K C 0.930 177.614 176.600 0.141 0.000 0.863 12 K CA 0.767 57.092 56.287 0.063 0.000 1.030 12 K CB -1.074 31.445 32.500 0.032 0.000 1.845 12 K HN 0.644 8.894 8.250 -0.000 0.000 0.404 13 R N -1.418 119.218 120.500 0.227 0.000 4.022 13 R HA -0.366 3.973 4.340 -0.001 0.000 0.428 13 R C -0.732 175.688 176.300 0.199 0.000 1.051 13 R CA 2.236 58.464 56.100 0.213 0.000 1.502 13 R CB -1.553 28.819 30.300 0.119 0.000 2.112 13 R HN 0.670 8.940 8.270 -0.000 0.000 0.547 14 N N 0.276 119.092 118.700 0.193 0.000 2.492 14 N HA 0.561 5.300 4.740 -0.001 0.000 0.289 14 N C -0.205 175.320 175.510 0.025 0.000 1.133 14 N CA -0.219 52.894 53.050 0.105 0.000 0.961 14 N CB 1.290 39.855 38.487 0.130 0.000 1.186 14 N HN 0.403 8.783 8.380 -0.000 0.000 0.493 15 A N 1.014 123.765 122.820 -0.115 0.000 2.366 15 A HA 0.235 4.555 4.320 -0.001 0.000 0.249 15 A C 0.102 177.301 177.584 -0.643 0.000 1.084 15 A CA -0.405 51.498 52.037 -0.224 0.000 0.794 15 A CB 0.282 19.182 19.000 -0.167 0.000 1.034 15 A HN 0.434 8.584 8.150 -0.000 0.000 0.491 16 V N 1.584 121.127 119.914 -0.618 0.000 2.572 16 V HA 0.141 4.260 4.120 -0.001 0.000 0.291 16 V C -0.119 175.629 176.094 -0.577 0.000 1.039 16 V CA 0.373 62.191 62.300 -0.803 0.000 1.055 16 V CB -0.501 30.863 31.823 -0.764 0.000 0.969 16 V HN 0.565 8.755 8.190 -0.000 0.000 0.482 17 F N 3.142 123.019 119.950 -0.121 0.000 2.389 17 F HA 0.273 4.799 4.527 -0.001 0.000 0.337 17 F C 1.515 177.205 175.800 -0.183 0.000 1.112 17 F CA -0.621 57.309 58.000 -0.116 0.000 1.192 17 F CB 0.885 39.846 39.000 -0.065 0.000 1.185 17 F HN 0.419 8.719 8.300 -0.000 0.000 0.552 18 V N 0.549 120.419 119.914 -0.073 0.000 2.313 18 V HA -0.279 3.840 4.120 -0.001 0.000 0.253 18 V C 2.117 177.924 176.094 -0.478 0.000 1.070 18 V CA 2.147 64.206 62.300 -0.402 0.000 1.057 18 V CB -1.868 29.623 31.823 -0.554 0.000 0.653 18 V HN 1.038 9.228 8.190 -0.000 0.000 0.450 19 G N 0.053 108.732 108.800 -0.202 0.000 2.446 19 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.217 19 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.217 19 G C 1.582 176.481 174.900 -0.002 0.000 1.168 19 G CA 1.625 46.676 45.100 -0.080 0.000 0.771 19 G HN 0.529 8.819 8.290 -0.000 0.000 0.551 20 T N 1.473 116.048 114.554 0.035 0.000 2.821 20 T HA 0.004 4.353 4.350 -0.001 0.000 0.267 20 T C 2.346 177.069 174.700 0.039 0.000 1.046 20 T CA 0.567 62.707 62.100 0.066 0.000 1.139 20 T CB -0.002 68.938 68.868 0.121 0.000 0.871 20 T HN 0.080 8.320 8.240 -0.000 0.000 0.454 21 I N 0.793 121.348 120.570 -0.026 0.000 2.202 21 I HA -0.073 4.097 4.170 -0.001 0.000 0.242 21 I C 2.157 178.391 176.117 0.195 0.000 1.091 21 I CA 1.334 62.635 61.300 0.001 0.000 1.368 21 I CB -1.139 36.802 38.000 -0.097 0.000 1.058 21 I HN 0.167 8.377 8.210 -0.000 0.000 0.410 22 F N 1.501 121.478 119.950 0.045 0.000 2.102 22 F HA -0.149 4.378 4.527 -0.001 0.000 0.298 22 F C 2.717 178.559 175.800 0.070 0.000 1.105 22 F CA 0.998 59.054 58.000 0.093 0.000 1.239 22 F CB -1.564 37.461 39.000 0.042 0.000 0.991 22 F HN 0.053 8.353 8.300 -0.000 0.000 0.474 23 A N 0.206 123.120 122.820 0.157 0.000 1.902 23 A HA -0.079 4.240 4.320 -0.001 0.000 0.217 23 A C 2.619 180.283 177.584 0.134 0.000 1.181 23 A CA 1.861 53.910 52.037 0.019 0.000 0.623 23 A CB -1.531 17.471 19.000 0.003 0.000 0.818 23 A HN 0.394 8.544 8.150 -0.000 0.000 0.443 24 G N -0.716 108.173 108.800 0.148 0.000 2.432 24 G HA2 0.044 4.004 3.960 -0.001 0.000 0.219 24 G HA3 0.044 4.004 3.960 -0.001 0.000 0.219 24 G C 1.682 176.718 174.900 0.225 0.000 1.135 24 G CA 1.335 46.527 45.100 0.152 0.000 0.767 24 G HN 0.783 9.073 8.290 -0.000 0.000 0.550 25 A N 0.479 123.460 122.820 0.268 0.000 1.902 25 A HA 0.143 4.462 4.320 -0.001 0.000 0.217 25 A C 2.176 179.979 177.584 0.364 0.000 1.181 25 A CA 1.102 53.306 52.037 0.280 0.000 0.623 25 A CB -0.539 18.616 19.000 0.259 0.000 0.818 25 A HN 0.357 8.507 8.150 -0.000 0.000 0.443 26 F N -0.251 119.767 119.950 0.115 0.000 2.171 26 F HA -0.175 4.352 4.527 -0.001 0.000 0.300 26 F C 2.399 178.262 175.800 0.106 0.000 1.090 26 F CA 1.112 59.167 58.000 0.092 0.000 1.293 26 F CB -0.170 38.869 39.000 0.065 0.000 1.013 26 F HN 0.046 8.346 8.300 -0.000 0.000 0.486 27 V N -0.151 119.955 119.914 0.320 0.000 2.270 27 V HA -0.324 3.795 4.120 -0.001 0.000 0.245 27 V C 2.025 178.237 176.094 0.195 0.000 1.043 27 V CA 1.866 64.292 62.300 0.211 0.000 1.014 27 V CB -0.883 31.044 31.823 0.172 0.000 0.645 27 V HN 0.317 8.507 8.190 -0.000 0.000 0.447 28 F N 0.887 120.896 119.950 0.097 0.000 2.065 28 F HA -0.322 4.204 4.527 -0.001 0.000 0.298 28 F C 2.671 178.535 175.800 0.106 0.000 1.112 28 F CA 2.509 60.553 58.000 0.074 0.000 1.212 28 F CB -0.424 38.583 39.000 0.013 0.000 0.975 28 F HN 0.131 8.431 8.300 -0.000 0.000 0.476 29 Q N -0.435 119.509 119.800 0.240 0.000 2.096 29 Q HA -0.246 4.094 4.340 -0.001 0.000 0.208 29 Q C 2.005 178.016 176.000 0.019 0.000 0.993 29 Q CA 2.940 58.819 55.803 0.128 0.000 0.862 29 Q CB -0.359 28.428 28.738 0.082 0.000 0.915 29 Q HN 0.491 8.761 8.270 -0.000 0.000 0.416 30 T N -0.243 114.324 114.554 0.023 0.000 2.732 30 T HA -0.087 4.262 4.350 -0.001 0.000 0.261 30 T C 1.871 176.552 174.700 -0.031 0.000 1.040 30 T CA 1.306 63.409 62.100 0.004 0.000 1.145 30 T CB -0.289 68.600 68.868 0.033 0.000 0.866 30 T HN 0.110 8.350 8.240 -0.000 0.000 0.427 31 V N 1.310 121.198 119.914 -0.043 0.000 2.255 31 V HA -0.155 3.964 4.120 -0.001 0.000 0.247 31 V C 2.069 178.098 176.094 -0.108 0.000 1.051 31 V CA 1.764 64.027 62.300 -0.061 0.000 1.018 31 V CB -0.792 31.004 31.823 -0.045 0.000 0.641 31 V HN 0.377 8.567 8.190 -0.000 0.000 0.445 32 F N 1.533 121.212 119.950 -0.451 0.000 2.126 32 F HA -0.234 4.293 4.527 -0.001 0.000 0.299 32 F C 2.178 177.825 175.800 -0.255 0.000 1.096 32 F CA 2.198 59.893 58.000 -0.507 0.000 1.255 32 F CB -0.534 37.836 39.000 -1.050 0.000 0.997 32 F HN 0.288 8.588 8.300 -0.000 0.000 0.479 33 D N -0.988 119.291 120.400 -0.203 0.000 2.117 33 D HA -0.159 4.480 4.640 -0.001 0.000 0.197 33 D C 2.114 178.307 176.300 -0.178 0.000 0.987 33 D CA 1.975 55.853 54.000 -0.202 0.000 0.829 33 D CB -0.239 40.513 40.800 -0.080 0.000 0.961 33 D HN 0.280 8.650 8.370 -0.000 0.000 0.460 34 T N -0.387 114.096 114.554 -0.118 0.000 2.737 34 T HA -0.074 4.275 4.350 -0.001 0.000 0.265 34 T C 1.961 176.617 174.700 -0.073 0.000 1.038 34 T CA 1.446 63.505 62.100 -0.069 0.000 1.144 34 T CB -0.555 68.291 68.868 -0.036 0.000 0.866 34 T HN 0.252 8.492 8.240 -0.000 0.000 0.434 35 A N 1.632 124.384 122.820 -0.114 0.000 1.908 35 A HA -0.084 4.236 4.320 -0.001 0.000 0.218 35 A C 2.218 179.748 177.584 -0.090 0.000 1.181 35 A CA 1.262 53.245 52.037 -0.090 0.000 0.627 35 A CB -0.647 18.286 19.000 -0.111 0.000 0.818 35 A HN 0.391 8.541 8.150 -0.000 0.000 0.445 36 I N -0.258 120.159 120.570 -0.256 0.000 2.233 36 I HA -0.137 4.032 4.170 -0.001 0.000 0.243 36 I C 2.517 178.645 176.117 0.019 0.000 1.093 36 I CA 1.899 63.076 61.300 -0.205 0.000 1.380 36 I CB -1.998 35.713 38.000 -0.482 0.000 1.067 36 I HN 0.236 8.446 8.210 -0.000 0.000 0.413 37 T N 0.876 115.413 114.554 -0.028 0.000 2.720 37 T HA -0.137 4.212 4.350 -0.001 0.000 0.268 37 T C 2.210 176.990 174.700 0.134 0.000 1.037 37 T CA 1.795 63.932 62.100 0.062 0.000 1.144 37 T CB -0.145 68.732 68.868 0.016 0.000 0.864 37 T HN 0.251 8.491 8.240 -0.000 0.000 0.444 38 S N 0.035 115.792 115.700 0.096 0.000 2.343 38 S HA -0.126 4.343 4.470 -0.001 0.000 0.219 38 S C 1.565 176.249 174.600 0.141 0.000 1.033 38 S CA 1.346 59.604 58.200 0.095 0.000 1.014 38 S CB -0.527 62.717 63.200 0.073 0.000 0.915 38 S HN 0.701 9.011 8.310 -0.000 0.000 0.435 39 W N 1.090 122.407 121.300 0.028 0.000 2.335 39 W HA -0.247 4.412 4.660 -0.001 0.000 0.311 39 W C 2.149 178.738 176.519 0.117 0.000 1.213 39 W CA 1.649 59.027 57.345 0.055 0.000 1.274 39 W CB -0.683 28.793 29.460 0.026 0.000 1.148 39 W HN 0.353 8.533 8.180 -0.000 0.000 0.498 40 Y N 1.478 121.934 120.300 0.261 0.000 2.097 40 Y HA -0.278 4.272 4.550 -0.001 0.000 0.282 40 Y C 2.403 178.276 175.900 -0.045 0.000 1.152 40 Y CA 2.717 60.889 58.100 0.119 0.000 1.136 40 Y CB -0.777 37.788 38.460 0.175 0.000 0.975 40 Y HN 0.080 8.360 8.280 -0.000 0.000 0.498 41 E N -0.612 119.626 120.200 0.063 0.000 2.110 41 E HA -0.238 4.111 4.350 -0.001 0.000 0.193 41 E C 1.905 178.419 176.600 -0.143 0.000 0.988 41 E CA 1.186 57.557 56.400 -0.049 0.000 0.804 41 E CB -0.288 29.428 29.700 0.027 0.000 0.745 41 E HN 0.504 8.864 8.360 -0.000 0.000 0.458 42 N N 0.461 119.062 118.700 -0.165 0.000 2.106 42 N HA -0.202 4.537 4.740 -0.001 0.000 0.188 42 N C 1.850 177.166 175.510 -0.324 0.000 1.029 42 N CA 1.366 54.288 53.050 -0.214 0.000 0.848 42 N CB -0.170 38.199 38.487 -0.198 0.000 1.007 42 N HN 0.146 8.526 8.380 -0.000 0.000 0.423 43 H N -0.459 118.249 119.070 -0.603 0.000 2.457 43 H HA 0.094 4.649 4.556 -0.001 0.000 0.297 43 H C 0.499 175.567 175.328 -0.434 0.000 1.092 43 H CA 1.569 57.218 56.048 -0.666 0.000 1.309 43 H CB -0.012 29.065 29.762 -1.142 0.000 1.382 43 H HN 0.278 8.558 8.280 -0.000 0.000 0.535 44 N N 0.628 119.120 118.700 -0.346 0.000 2.279 44 N HA -0.010 4.729 4.740 -0.001 0.000 0.226 44 N C -0.468 174.914 175.510 -0.214 0.000 1.126 44 N CA -0.088 52.791 53.050 -0.285 0.000 0.846 44 N CB 0.378 38.677 38.487 -0.313 0.000 1.050 44 N HN 0.318 8.698 8.380 -0.000 0.000 0.502 45 K N 0.173 120.444 120.400 -0.216 0.000 2.484 45 K HA 0.043 4.363 4.320 -0.001 0.000 0.280 45 K C 1.066 177.585 176.600 -0.134 0.000 1.013 45 K CA 1.115 57.308 56.287 -0.157 0.000 1.029 45 K CB 0.276 32.684 32.500 -0.155 0.000 0.902 45 K HN 0.340 8.590 8.250 -0.000 0.000 0.481 46 G N 3.774 112.512 108.800 -0.103 0.000 2.308 46 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.221 46 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.221 46 G C 0.848 175.709 174.900 -0.064 0.000 1.032 46 G CA 0.356 45.404 45.100 -0.085 0.000 0.623 46 G HN 0.656 8.946 8.290 -0.000 0.000 0.506 47 K N -0.202 120.159 120.400 -0.066 0.000 2.284 47 K HA 0.392 4.711 4.320 -0.001 0.000 0.198 47 K C 0.895 177.498 176.600 0.005 0.000 1.048 47 K CA -0.094 56.172 56.287 -0.034 0.000 0.987 47 K CB 0.142 32.612 32.500 -0.051 0.000 0.800 47 K HN 0.251 8.501 8.250 -0.000 0.000 0.486 48 L N 0.810 122.029 121.223 -0.007 0.000 2.482 48 L HA -0.104 4.235 4.340 -0.001 0.000 0.273 48 L C 1.313 178.250 176.870 0.111 0.000 1.228 48 L CA 0.551 55.421 54.840 0.050 0.000 0.827 48 L CB -0.103 41.965 42.059 0.016 0.000 1.099 48 L HN 0.315 8.545 8.230 -0.000 0.000 0.494 49 W N 2.291 123.581 121.300 -0.017 0.000 2.402 49 W HA -0.159 4.501 4.660 0.000 0.000 0.286 49 W C 1.626 178.137 176.519 -0.014 0.000 1.221 49 W CA 0.919 58.256 57.345 -0.012 0.000 1.257 49 W CB 0.266 29.723 29.460 -0.004 0.000 1.120 49 W HN 0.648 8.828 8.180 -0.000 0.000 0.551 50 K N 0.248 120.564 120.400 -0.140 0.000 2.032 50 K HA -0.215 4.105 4.320 -0.001 0.000 0.209 50 K C 1.445 177.873 176.600 -0.287 0.000 1.048 50 K CA 2.071 58.211 56.287 -0.245 0.000 0.927 50 K CB -0.455 31.989 32.500 -0.092 0.000 0.712 50 K HN 0.067 8.317 8.250 -0.000 0.000 0.441 51 D N 0.550 120.837 120.400 -0.189 0.000 2.144 51 D HA -0.107 4.533 4.640 -0.001 0.000 0.200 51 D C 2.040 178.216 176.300 -0.207 0.000 0.978 51 D CA 0.922 54.823 54.000 -0.164 0.000 0.833 51 D CB -0.264 40.474 40.800 -0.105 0.000 0.961 51 D HN -0.027 8.343 8.370 -0.000 0.000 0.470 52 V N 1.036 120.805 119.914 -0.242 0.000 2.427 52 V HA -0.181 3.939 4.120 -0.001 0.000 0.248 52 V C 2.414 178.239 176.094 -0.448 0.000 1.051 52 V CA 1.255 63.408 62.300 -0.246 0.000 1.048 52 V CB -0.420 31.362 31.823 -0.068 0.000 0.666 52 V HN 0.134 8.324 8.190 -0.000 0.000 0.456 53 K N 0.358 120.275 120.400 -0.805 0.000 2.211 53 K HA -0.096 4.223 4.320 -0.001 0.000 0.203 53 K C 2.135 178.511 176.600 -0.374 0.000 1.050 53 K CA 1.204 57.028 56.287 -0.773 0.000 0.945 53 K CB -0.206 31.697 32.500 -0.994 0.000 0.732 53 K HN 0.453 8.703 8.250 -0.000 0.000 0.451 54 A N 1.084 123.727 122.820 -0.296 0.000 1.969 54 A HA -0.086 4.233 4.320 -0.001 0.000 0.218 54 A C 1.620 179.121 177.584 -0.138 0.000 1.169 54 A CA 1.003 52.931 52.037 -0.182 0.000 0.635 54 A CB -0.185 18.725 19.000 -0.151 0.000 0.810 54 A HN 0.259 8.409 8.150 -0.000 0.000 0.445 55 R N -0.707 119.708 120.500 -0.142 0.000 2.449 55 R HA 0.300 4.640 4.340 -0.001 0.000 0.262 55 R C -0.776 175.475 176.300 -0.082 0.000 1.006 55 R CA -0.042 56.001 56.100 -0.095 0.000 1.104 55 R CB 0.187 30.439 30.300 -0.080 0.000 1.206 55 R HN 0.284 8.554 8.270 -0.000 0.000 0.538 56 I N 0.142 120.652 120.570 -0.101 0.000 2.608 56 I HA 0.461 4.630 4.170 -0.001 0.000 0.295 56 I C -0.581 175.505 176.117 -0.053 0.000 1.049 56 I CA -1.143 60.117 61.300 -0.066 0.000 1.063 56 I CB 2.030 39.989 38.000 -0.069 0.000 1.248 56 I HN -0.102 8.108 8.210 -0.000 0.000 0.424 57 A N 4.454 127.259 122.820 -0.025 0.000 2.684 57 A HA 0.863 5.182 4.320 -0.001 0.000 0.289 57 A C -0.759 176.823 177.584 -0.003 0.000 1.139 57 A CA -0.214 51.812 52.037 -0.018 0.000 0.793 57 A CB 1.044 20.031 19.000 -0.022 0.000 1.334 57 A HN 0.914 9.065 8.150 -0.000 0.000 0.408 58 A N 0.000 122.824 122.820 0.007 0.000 2.254 58 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 58 A CA 0.000 52.046 52.037 0.015 0.000 0.836 58 A CB 0.000 19.015 19.000 0.025 0.000 0.831 58 A HN 0.000 8.150 8.150 -0.000 0.000 0.486