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 1zjd_1_B DATA FIRST_RESID 3 DATA SEQUENCE EVcSEQAETG PcRAMISRWY FDVTEGKcAP FFYGGcGGNR NNFDTEEYcM DATA SEQUENCE AVcGSAI 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.621 176.600 0.035 0.000 1.382 3 E CA 0.000 56.417 56.400 0.028 0.000 0.976 3 E CB 0.000 29.720 29.700 0.033 0.000 0.812 4 V N -0.218 119.721 119.914 0.042 0.000 2.725 4 V HA 0.057 4.178 4.120 0.001 0.000 0.247 4 V C 0.865 177.032 176.094 0.122 0.000 1.058 4 V CA 1.626 63.961 62.300 0.058 0.000 1.080 4 V CB 0.205 32.063 31.823 0.059 0.000 0.713 4 V HN 0.725 nan 8.190 nan 0.000 0.465 5 c N 0.924 119.594 118.600 0.116 0.000 2.668 5 c HA 0.386 4.957 4.570 0.001 0.000 0.301 5 c C 1.893 176.145 174.090 0.270 0.000 1.351 5 c CA 0.397 56.838 56.329 0.188 0.000 1.757 5 c CB -1.311 41.194 42.510 -0.008 0.000 2.179 5 c HN 0.738 nan 8.230 nan 0.000 0.586 6 S N -1.768 114.035 115.700 0.171 0.000 2.728 6 S HA 0.136 4.606 4.470 0.001 0.000 0.257 6 S C -0.178 174.475 174.600 0.087 0.000 1.060 6 S CA -0.027 58.258 58.200 0.141 0.000 1.126 6 S CB 0.167 63.425 63.200 0.096 0.000 1.099 6 S HN 0.415 nan 8.310 nan 0.000 0.617 7 E N 2.542 122.783 120.200 0.068 0.000 2.366 7 E HA 0.303 4.654 4.350 0.001 0.000 0.266 7 E C -0.257 176.326 176.600 -0.029 0.000 1.051 7 E CA -0.008 56.397 56.400 0.008 0.000 0.884 7 E CB 0.574 30.265 29.700 -0.014 0.000 1.006 7 E HN 0.384 nan 8.360 nan 0.000 0.417 8 Q N 1.083 120.829 119.800 -0.089 0.000 2.373 8 Q HA 0.352 4.692 4.340 0.001 0.000 0.255 8 Q C -0.602 175.174 176.000 -0.374 0.000 0.980 8 Q CA -0.368 55.317 55.803 -0.196 0.000 0.882 8 Q CB 1.064 29.706 28.738 -0.159 0.000 1.249 8 Q HN 0.644 nan 8.270 nan 0.000 0.438 9 A N 3.094 125.463 122.820 -0.751 0.000 2.522 9 A HA 0.044 4.364 4.320 0.001 0.000 0.256 9 A C -0.363 176.886 177.584 -0.559 0.000 1.086 9 A CA 0.258 51.644 52.037 -1.086 0.000 0.763 9 A CB 0.063 17.888 19.000 -1.958 0.000 1.024 9 A HN 0.654 nan 8.150 nan 0.000 0.502 10 E N 1.720 121.728 120.200 -0.320 0.000 2.176 10 E HA 0.250 4.600 4.350 0.001 0.000 0.267 10 E C 0.903 177.632 176.600 0.214 0.000 0.893 10 E CA 0.055 56.429 56.400 -0.044 0.000 0.761 10 E CB 1.473 31.163 29.700 -0.017 0.000 1.133 10 E HN 0.812 nan 8.360 nan 0.000 0.409 11 T N 0.458 115.161 114.554 0.250 0.000 2.951 11 T HA 0.161 4.511 4.350 0.001 0.000 0.268 11 T C 1.019 175.861 174.700 0.237 0.000 1.073 11 T CA 0.491 62.803 62.100 0.352 0.000 1.134 11 T CB -0.066 68.927 68.868 0.208 0.000 0.884 11 T HN 0.746 nan 8.240 nan 0.000 0.479 12 G N 1.729 110.622 108.800 0.155 0.000 2.712 12 G HA2 -0.007 3.954 3.960 0.001 0.000 0.683 12 G HA3 -0.007 3.954 3.960 0.001 0.000 0.683 12 G C -2.164 172.740 174.900 0.008 0.000 1.320 12 G CA -0.454 44.698 45.100 0.087 0.000 0.847 12 G HN 0.227 nan 8.290 nan 0.000 0.553 13 P HA 0.173 nan 4.420 nan 0.000 0.225 13 P C 1.167 178.438 177.300 -0.049 0.000 1.156 13 P CA 0.686 63.774 63.100 -0.021 0.000 0.787 13 P CB 0.189 31.882 31.700 -0.011 0.000 0.802 14 c N 0.614 119.161 118.600 -0.089 0.000 2.676 14 c HA 0.152 4.723 4.570 0.001 0.000 0.416 14 c C 1.558 175.582 174.090 -0.112 0.000 1.299 14 c CA -0.048 56.213 56.329 -0.113 0.000 2.048 14 c CB -0.826 41.581 42.510 -0.171 0.000 2.713 14 c HN 0.166 nan 8.230 nan 0.000 0.624 15 R N 1.398 121.844 120.500 -0.091 0.000 3.179 15 R HA 0.427 4.768 4.340 0.001 0.000 0.317 15 R C 0.213 176.458 176.300 -0.091 0.000 1.331 15 R CA 0.029 56.080 56.100 -0.082 0.000 1.184 15 R CB 0.014 30.277 30.300 -0.061 0.000 1.408 15 R HN 0.799 nan 8.270 nan 0.000 0.598 16 A N 0.059 122.812 122.820 -0.112 0.000 2.288 16 A HA 0.642 4.963 4.320 0.001 0.000 0.328 16 A C -0.341 177.182 177.584 -0.101 0.000 1.123 16 A CA -0.595 51.382 52.037 -0.100 0.000 0.861 16 A CB 0.786 19.730 19.000 -0.094 0.000 1.272 16 A HN 0.164 nan 8.150 nan 0.000 0.490 17 M N 1.950 121.496 119.600 -0.089 0.000 2.480 17 M HA 0.357 4.837 4.480 0.001 0.000 0.320 17 M C -1.072 175.265 176.300 0.062 0.000 1.141 17 M CA 0.307 55.546 55.300 -0.102 0.000 1.102 17 M CB -0.560 31.903 32.600 -0.228 0.000 1.249 17 M HN 0.454 nan 8.290 nan 0.000 0.446 18 I N 0.976 121.622 120.570 0.128 0.000 2.330 18 I HA 0.213 4.383 4.170 0.001 0.000 0.289 18 I C 0.473 176.663 176.117 0.122 0.000 1.001 18 I CA -0.397 60.986 61.300 0.137 0.000 1.193 18 I CB 1.443 39.509 38.000 0.110 0.000 1.345 18 I HN 0.352 nan 8.210 nan 0.000 0.461 19 S N 7.264 123.013 115.700 0.082 0.000 2.481 19 S HA 0.339 4.810 4.470 0.001 0.000 0.282 19 S C 0.099 174.573 174.600 -0.210 0.000 1.243 19 S CA -0.302 57.799 58.200 -0.166 0.000 1.078 19 S CB 0.005 63.151 63.200 -0.091 0.000 0.916 19 S HN 0.486 nan 8.310 nan 0.000 0.495 20 R N 1.471 121.673 120.500 -0.496 0.000 2.885 20 R HA 0.525 4.865 4.340 0.001 0.000 0.260 20 R C -1.509 174.606 176.300 -0.308 0.000 1.107 20 R CA -0.807 55.105 56.100 -0.315 0.000 0.978 20 R CB 1.124 31.167 30.300 -0.428 0.000 1.227 20 R HN 0.498 nan 8.270 nan 0.000 0.473 21 W N 0.524 121.982 121.300 0.264 0.000 2.844 21 W HA 0.464 5.125 4.660 0.001 0.000 0.340 21 W C -0.734 176.230 176.519 0.743 0.000 1.093 21 W CA -0.461 57.162 57.345 0.463 0.000 1.212 21 W CB 1.090 30.707 29.460 0.263 0.000 1.422 21 W HN 0.478 nan 8.180 nan 0.000 0.515 22 Y N 0.344 121.034 120.300 0.650 0.000 2.588 22 Y HA 0.724 5.274 4.550 0.001 0.000 0.343 22 Y C -1.691 174.426 175.900 0.362 0.000 1.065 22 Y CA -2.420 55.926 58.100 0.410 0.000 1.038 22 Y CB 1.117 39.517 38.460 -0.100 0.000 1.297 22 Y HN 0.343 nan 8.280 nan 0.000 0.467 23 F N 3.822 123.820 119.950 0.080 0.000 2.411 23 F HA 0.315 4.843 4.527 0.001 0.000 0.355 23 F C -0.128 175.607 175.800 -0.108 0.000 1.117 23 F CA -0.578 57.360 58.000 -0.104 0.000 1.139 23 F CB 0.627 39.621 39.000 -0.009 0.000 1.120 23 F HN 0.723 nan 8.300 nan 0.000 0.493 24 D N 6.065 125.925 120.400 -0.899 0.000 2.313 24 D HA 0.130 4.771 4.640 0.001 0.000 0.239 24 D C 1.253 177.063 176.300 -0.818 0.000 1.142 24 D CA -0.082 53.580 54.000 -0.563 0.000 0.847 24 D CB 1.647 42.190 40.800 -0.428 0.000 1.082 24 D HN 0.572 nan 8.370 nan 0.000 0.480 25 V N 2.129 121.790 119.914 -0.421 0.000 2.358 25 V HA -0.173 3.947 4.120 0.001 0.000 0.246 25 V C 2.004 177.985 176.094 -0.188 0.000 1.047 25 V CA 1.517 63.658 62.300 -0.265 0.000 1.035 25 V CB -1.099 30.720 31.823 -0.007 0.000 0.658 25 V HN 0.491 nan 8.190 nan 0.000 0.452 26 T N 0.533 115.004 114.554 -0.139 0.000 2.652 26 T HA -0.152 4.198 4.350 0.001 0.000 0.267 26 T C 1.871 176.506 174.700 -0.109 0.000 1.039 26 T CA 2.024 64.071 62.100 -0.088 0.000 1.153 26 T CB -0.390 68.444 68.868 -0.057 0.000 0.863 26 T HN 0.557 nan 8.240 nan 0.000 0.428 27 E N 0.388 120.490 120.200 -0.163 0.000 2.347 27 E HA 0.067 4.418 4.350 0.001 0.000 0.196 27 E C 1.753 178.253 176.600 -0.167 0.000 1.008 27 E CA 0.602 56.913 56.400 -0.149 0.000 0.852 27 E CB -0.548 29.056 29.700 -0.160 0.000 0.783 27 E HN 0.643 nan 8.360 nan 0.000 0.505 28 G N 2.210 110.847 108.800 -0.273 0.000 2.198 28 G HA2 -0.334 3.627 3.960 0.001 0.000 0.260 28 G HA3 -0.334 3.627 3.960 0.001 0.000 0.260 28 G C 0.143 175.010 174.900 -0.054 0.000 1.025 28 G CA 1.238 46.253 45.100 -0.142 0.000 0.769 28 G HN 0.408 nan 8.290 nan 0.000 0.507 29 K N -2.176 118.032 120.400 -0.320 0.000 2.579 29 K HA 0.654 4.975 4.320 0.001 0.000 0.284 29 K C -0.229 176.274 176.600 -0.161 0.000 0.990 29 K CA -0.869 55.403 56.287 -0.025 0.000 0.880 29 K CB 0.529 33.027 32.500 -0.004 0.000 1.488 29 K HN 0.155 nan 8.250 nan 0.000 0.425 30 c N 1.098 119.746 118.600 0.080 0.000 2.652 30 c HA 0.766 5.337 4.570 0.001 0.000 0.412 30 c C 0.308 174.461 174.090 0.106 0.000 1.294 30 c CA 0.234 56.605 56.329 0.071 0.000 2.127 30 c CB 0.038 42.634 42.510 0.144 0.000 2.691 30 c HN 0.785 nan 8.230 nan 0.000 0.615 31 A N 3.733 126.536 122.820 -0.027 0.000 2.556 31 A HA 0.904 5.225 4.320 0.001 0.000 0.294 31 A C -2.990 174.520 177.584 -0.125 0.000 1.091 31 A CA -1.293 50.719 52.037 -0.042 0.000 0.704 31 A CB 1.126 19.985 19.000 -0.235 0.000 1.300 31 A HN 0.583 nan 8.150 nan 0.000 0.406 32 P HA 0.671 nan 4.420 nan 0.000 0.276 32 P C -0.924 176.329 177.300 -0.078 0.000 1.252 32 P CA -0.046 62.607 63.100 -0.746 0.000 0.802 32 P CB 0.336 31.488 31.700 -0.914 0.000 1.035 33 F N -1.977 117.725 119.950 -0.413 0.000 2.746 33 F HA 0.520 5.048 4.527 0.001 0.000 0.311 33 F C -2.170 173.430 175.800 -0.333 0.000 1.135 33 F CA -1.222 56.615 58.000 -0.271 0.000 0.954 33 F CB 0.416 39.372 39.000 -0.073 0.000 1.276 33 F HN 0.036 nan 8.300 nan 0.000 0.440 34 F N 3.687 123.556 119.950 -0.135 0.000 2.411 34 F HA 0.379 4.906 4.527 0.001 0.000 0.355 34 F C -0.425 175.301 175.800 -0.124 0.000 1.117 34 F CA -0.655 57.223 58.000 -0.204 0.000 1.139 34 F CB 0.817 39.776 39.000 -0.068 0.000 1.120 34 F HN 0.583 nan 8.300 nan 0.000 0.493 35 Y N 2.190 122.356 120.300 -0.224 0.000 2.323 35 Y HA 0.439 4.989 4.550 0.001 0.000 0.331 35 Y C 1.018 176.933 175.900 0.025 0.000 1.092 35 Y CA -1.441 56.615 58.100 -0.072 0.000 1.150 35 Y CB 1.799 40.155 38.460 -0.173 0.000 1.200 35 Y HN 0.649 nan 8.280 nan 0.000 0.472 36 G N 1.987 110.553 108.800 -0.391 0.000 2.484 36 G HA2 0.250 4.210 3.960 0.001 0.000 0.218 36 G HA3 0.250 4.210 3.960 0.001 0.000 0.218 36 G C 1.010 175.589 174.900 -0.535 0.000 1.130 36 G CA 0.592 45.463 45.100 -0.382 0.000 0.784 36 G HN 1.569 nan 8.290 nan 0.000 0.543 37 G N -1.868 106.267 108.800 -1.107 0.000 2.428 37 G HA2 -0.142 3.819 3.960 0.001 0.000 0.199 37 G HA3 -0.142 3.819 3.960 0.001 0.000 0.199 37 G C 0.383 175.035 174.900 -0.412 0.000 1.005 37 G CA 0.346 45.095 45.100 -0.585 0.000 0.671 37 G HN 1.497 nan 8.290 nan 0.000 0.485 38 c N -1.220 117.104 118.600 -0.460 0.000 3.241 38 c HA 1.008 5.578 4.570 0.001 0.000 0.312 38 c C 1.504 175.647 174.090 0.089 0.000 1.350 38 c CA 0.442 56.740 56.329 -0.051 0.000 1.415 38 c CB 1.423 43.911 42.510 -0.037 0.000 1.770 38 c HN 2.555 nan 8.230 nan 0.000 0.466 39 G N 1.000 109.910 108.800 0.184 0.000 2.528 39 G HA2 0.419 4.380 3.960 0.001 0.000 0.262 39 G HA3 0.419 4.380 3.960 0.001 0.000 0.262 39 G C 1.049 176.116 174.900 0.279 0.000 1.200 39 G CA 1.351 46.558 45.100 0.178 0.000 0.951 39 G HN 3.404 nan 8.290 nan 0.000 0.566 40 G N -0.672 108.259 108.800 0.218 0.000 2.562 40 G HA2 0.309 4.270 3.960 0.001 0.000 0.250 40 G HA3 0.309 4.270 3.960 0.001 0.000 0.250 40 G C -0.116 174.814 174.900 0.050 0.000 1.269 40 G CA 1.104 46.311 45.100 0.177 0.000 0.919 40 G HN 2.861 nan 8.290 nan 0.000 0.574 41 N N -2.145 116.539 118.700 -0.027 0.000 2.774 41 N HA 0.667 5.407 4.740 0.001 0.000 0.264 41 N C 0.872 176.309 175.510 -0.121 0.000 1.415 41 N CA -0.686 52.329 53.050 -0.059 0.000 0.815 41 N CB 0.780 39.234 38.487 -0.055 0.000 1.514 41 N HN 0.449 nan 8.380 nan 0.000 0.523 42 R N -0.593 119.843 120.500 -0.107 0.000 2.200 42 R HA -0.063 4.278 4.340 0.001 0.000 0.234 42 R C -0.006 176.120 176.300 -0.289 0.000 1.127 42 R CA 0.689 56.691 56.100 -0.162 0.000 0.989 42 R CB -1.146 29.105 30.300 -0.081 0.000 0.869 42 R HN 0.625 nan 8.270 nan 0.000 0.459 43 N N 2.264 120.856 118.700 -0.179 0.000 3.178 43 N HA -0.053 4.687 4.740 0.001 0.000 0.300 43 N C -1.147 174.252 175.510 -0.186 0.000 1.242 43 N CA 0.125 53.116 53.050 -0.098 0.000 1.192 43 N CB -0.513 38.025 38.487 0.084 0.000 1.463 43 N HN 0.031 nan 8.380 nan 0.000 0.539 44 N N 2.148 120.486 118.700 -0.603 0.000 2.571 44 N HA 0.195 4.936 4.740 0.001 0.000 0.286 44 N C -1.810 173.361 175.510 -0.565 0.000 1.138 44 N CA -0.242 52.638 53.050 -0.284 0.000 0.859 44 N CB 0.207 38.526 38.487 -0.281 0.000 1.414 44 N HN -0.053 nan 8.380 nan 0.000 0.529 45 F N 0.591 120.686 119.950 0.243 0.000 2.579 45 F HA 0.333 4.860 4.527 0.001 0.000 0.324 45 F C 1.651 177.633 175.800 0.304 0.000 1.058 45 F CA -0.957 57.175 58.000 0.220 0.000 0.944 45 F CB 1.427 40.491 39.000 0.107 0.000 1.245 45 F HN 0.329 nan 8.300 nan 0.000 0.477 46 D N -0.123 120.565 120.400 0.480 0.000 2.149 46 D HA -0.044 4.597 4.640 0.001 0.000 0.201 46 D C 0.526 177.061 176.300 0.391 0.000 0.972 46 D CA 1.375 55.593 54.000 0.363 0.000 0.835 46 D CB 0.264 41.215 40.800 0.252 0.000 0.966 46 D HN 0.585 nan 8.370 nan 0.000 0.476 47 T N -3.297 111.412 114.554 0.258 0.000 2.916 47 T HA 0.314 4.665 4.350 0.001 0.000 0.292 47 T C 0.720 175.051 174.700 -0.614 0.000 1.064 47 T CA -0.794 61.225 62.100 -0.134 0.000 1.011 47 T CB 1.670 70.495 68.868 -0.071 0.000 1.152 47 T HN 0.012 nan 8.240 nan 0.000 0.510 48 E N 0.349 119.754 120.200 -1.325 0.000 2.051 48 E HA -0.194 4.156 4.350 0.001 0.000 0.192 48 E C 1.447 177.700 176.600 -0.577 0.000 0.991 48 E CA 1.536 57.133 56.400 -1.339 0.000 0.799 48 E CB -0.029 28.703 29.700 -1.614 0.000 0.748 48 E HN 0.761 nan 8.360 nan 0.000 0.449 49 E N -0.019 119.944 120.200 -0.394 0.000 2.077 49 E HA -0.211 4.140 4.350 0.001 0.000 0.193 49 E C 1.741 178.258 176.600 -0.138 0.000 0.989 49 E CA 1.216 57.485 56.400 -0.217 0.000 0.800 49 E CB -0.558 29.058 29.700 -0.141 0.000 0.746 49 E HN 0.365 nan 8.360 nan 0.000 0.452 50 Y N 0.837 120.985 120.300 -0.254 0.000 2.181 50 Y HA -0.237 4.314 4.550 0.001 0.000 0.288 50 Y C 2.395 178.031 175.900 -0.439 0.000 1.146 50 Y CA 0.741 58.710 58.100 -0.219 0.000 1.164 50 Y CB -0.951 37.465 38.460 -0.072 0.000 0.982 50 Y HN 0.255 nan 8.280 nan 0.000 0.515 51 c N 0.374 118.553 118.600 -0.701 0.000 2.413 51 c HA -0.212 4.359 4.570 0.001 0.000 0.276 51 c C 2.638 176.275 174.090 -0.754 0.000 1.236 51 c CA 1.628 57.221 56.329 -1.227 0.000 1.735 51 c CB -1.306 40.871 42.510 -0.554 0.000 2.031 51 c HN 0.595 nan 8.230 nan 0.000 0.474 52 M N 1.054 120.397 119.600 -0.430 0.000 2.296 52 M HA -0.001 4.480 4.480 0.001 0.000 0.265 52 M C 2.434 178.558 176.300 -0.294 0.000 1.064 52 M CA 1.729 56.850 55.300 -0.298 0.000 1.109 52 M CB -1.690 30.793 32.600 -0.195 0.000 1.396 52 M HN 0.593 nan 8.290 nan 0.000 0.430 53 A N -0.481 122.177 122.820 -0.269 0.000 1.969 53 A HA -0.026 4.295 4.320 0.001 0.000 0.218 53 A C 2.363 179.812 177.584 -0.224 0.000 1.169 53 A CA 1.417 53.351 52.037 -0.171 0.000 0.635 53 A CB -0.559 18.424 19.000 -0.030 0.000 0.810 53 A HN 0.307 nan 8.150 nan 0.000 0.445 54 V N -2.145 117.531 119.914 -0.397 0.000 2.725 54 V HA -0.121 3.999 4.120 0.001 0.000 0.247 54 V C 1.907 177.776 176.094 -0.375 0.000 1.058 54 V CA 1.675 63.758 62.300 -0.361 0.000 1.080 54 V CB -0.108 31.431 31.823 -0.473 0.000 0.713 54 V HN 0.665 nan 8.190 nan 0.000 0.465 55 c N -0.462 117.814 118.600 -0.540 0.000 3.545 55 c HA 0.511 5.081 4.570 0.001 0.000 0.368 55 c C 1.672 175.229 174.090 -0.887 0.000 1.400 55 c CA -0.486 55.392 56.329 -0.752 0.000 1.848 55 c CB -0.664 41.275 42.510 -0.953 0.000 2.576 55 c HN 0.518 nan 8.230 nan 0.000 0.683 56 G N 1.745 110.228 108.800 -0.529 0.000 2.716 56 G HA2 0.389 4.349 3.960 0.001 0.000 0.251 56 G HA3 0.389 4.349 3.960 0.001 0.000 0.251 56 G C 0.266 175.035 174.900 -0.218 0.000 1.224 56 G CA 0.385 45.306 45.100 -0.297 0.000 0.891 56 G HN 0.559 nan 8.290 nan 0.000 0.561 57 S N -0.749 114.892 115.700 -0.099 0.000 2.669 57 S HA 0.601 5.071 4.470 0.001 0.000 0.270 57 S C 0.592 175.154 174.600 -0.063 0.000 1.225 57 S CA -0.110 58.050 58.200 -0.066 0.000 0.991 57 S CB 1.296 64.488 63.200 -0.013 0.000 0.987 57 S HN 1.568 nan 8.310 nan 0.000 0.552 58 A N 1.159 123.950 122.820 -0.049 0.000 2.540 58 A HA 0.247 4.568 4.320 0.001 0.000 0.268 58 A C 0.294 177.855 177.584 -0.038 0.000 1.061 58 A CA -0.148 51.864 52.037 -0.042 0.000 0.821 58 A CB -1.369 17.613 19.000 -0.031 0.000 0.970 58 A HN 0.938 nan 8.150 nan 0.000 0.524 59 I N 0.000 120.544 120.570 -0.044 0.000 2.984 59 I HA 0.000 4.170 4.170 0.001 0.000 0.288 59 I CA 0.000 61.276 61.300 -0.040 0.000 1.566 59 I CB 0.000 37.970 38.000 -0.049 0.000 1.214 59 I HN 0.000 nan 8.210 nan 0.000 0.494