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 3cz3_1_A DATA FIRST_RESID 3 DATA SEQUENCE SIEIPLHEII RKLERMNQKK QAQRKRHKLN RKERGHKSPS EQRRSELWHA DATA SEQUENCE RQVELS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.601 174.600 0.002 0.000 1.055 3 S CA 0.000 58.201 58.200 0.002 0.000 1.107 3 S CB 0.000 63.201 63.200 0.001 0.000 0.593 4 I N 2.579 123.151 120.570 0.003 0.000 2.499 4 I HA 0.362 4.531 4.170 -0.001 0.000 0.296 4 I C 0.477 176.597 176.117 0.005 0.000 0.992 4 I CA -0.634 60.668 61.300 0.004 0.000 1.297 4 I CB 0.760 38.762 38.000 0.004 0.000 1.410 4 I HN 0.135 nan 8.210 nan 0.000 0.507 5 E N 5.426 125.629 120.200 0.006 0.000 2.392 5 E HA 0.271 4.620 4.350 -0.001 0.000 0.264 5 E C -0.848 175.759 176.600 0.010 0.000 1.024 5 E CA 0.046 56.450 56.400 0.007 0.000 0.903 5 E CB 0.825 30.529 29.700 0.007 0.000 0.963 5 E HN 0.388 nan 8.360 nan 0.000 0.432 6 I N 3.239 123.816 120.570 0.012 0.000 2.464 6 I HA 0.248 4.418 4.170 -0.001 0.000 0.277 6 I C -2.310 173.820 176.117 0.022 0.000 1.040 6 I CA -2.438 58.871 61.300 0.015 0.000 1.153 6 I CB 0.845 38.851 38.000 0.010 0.000 1.274 6 I HN 0.168 nan 8.210 nan 0.000 0.469 7 P HA 0.098 nan 4.420 nan 0.000 0.261 7 P C 1.090 178.425 177.300 0.058 0.000 1.183 7 P CA -0.100 63.029 63.100 0.050 0.000 0.761 7 P CB 0.808 32.549 31.700 0.069 0.000 0.785 8 L N 1.768 123.023 121.223 0.052 0.000 2.187 8 L HA -0.232 4.108 4.340 -0.001 0.000 0.213 8 L C 2.294 179.195 176.870 0.050 0.000 1.100 8 L CA 1.336 56.200 54.840 0.040 0.000 0.765 8 L CB -0.809 41.270 42.059 0.034 0.000 0.904 8 L HN 0.687 nan 8.230 nan 0.000 0.437 9 H N 0.596 119.666 119.070 -0.001 0.000 2.422 9 H HA -0.154 4.402 4.556 -0.001 0.000 0.298 9 H C 1.814 177.142 175.328 -0.001 0.000 1.098 9 H CA 1.421 57.468 56.048 -0.001 0.000 1.315 9 H CB 0.504 30.265 29.762 -0.001 0.000 1.382 9 H HN 0.371 nan 8.280 nan 0.000 0.523 10 E N 0.594 120.804 120.200 0.018 0.000 2.086 10 E HA -0.064 4.285 4.350 -0.001 0.000 0.190 10 E C 2.671 179.239 176.600 -0.054 0.000 0.975 10 E CA 0.125 56.513 56.400 -0.020 0.000 0.813 10 E CB 0.088 29.814 29.700 0.043 0.000 0.768 10 E HN 0.480 nan 8.360 nan 0.000 0.457 11 I N 1.481 122.031 120.570 -0.033 0.000 2.091 11 I HA -0.306 3.864 4.170 -0.001 0.000 0.239 11 I C 2.608 178.688 176.117 -0.061 0.000 1.061 11 I CA 1.323 62.602 61.300 -0.035 0.000 1.317 11 I CB -1.071 36.917 38.000 -0.020 0.000 1.031 11 I HN 0.070 nan 8.210 nan 0.000 0.401 12 I N 0.453 120.971 120.570 -0.087 0.000 2.091 12 I HA -0.351 3.818 4.170 -0.001 0.000 0.239 12 I C 2.823 178.856 176.117 -0.141 0.000 1.061 12 I CA 1.611 62.844 61.300 -0.112 0.000 1.317 12 I CB -0.439 37.478 38.000 -0.138 0.000 1.031 12 I HN 0.176 nan 8.210 nan 0.000 0.401 13 R N 1.131 121.498 120.500 -0.221 0.000 2.185 13 R HA -0.240 4.099 4.340 -0.001 0.000 0.247 13 R C 2.151 178.395 176.300 -0.093 0.000 1.159 13 R CA 1.679 57.664 56.100 -0.191 0.000 0.988 13 R CB -0.217 29.954 30.300 -0.215 0.000 0.871 13 R HN 0.276 nan 8.270 nan 0.000 0.458 14 K N -0.224 120.134 120.400 -0.072 0.000 2.021 14 K HA -0.045 4.274 4.320 -0.001 0.000 0.205 14 K C 1.927 178.503 176.600 -0.040 0.000 1.047 14 K CA 1.235 57.495 56.287 -0.044 0.000 0.943 14 K CB -0.045 32.435 32.500 -0.032 0.000 0.725 14 K HN 0.161 nan 8.250 nan 0.000 0.439 15 L N 1.105 122.302 121.223 -0.043 0.000 2.012 15 L HA -0.216 4.123 4.340 -0.001 0.000 0.210 15 L C 2.275 179.125 176.870 -0.035 0.000 1.073 15 L CA 1.530 56.349 54.840 -0.035 0.000 0.748 15 L CB -0.577 41.462 42.059 -0.034 0.000 0.891 15 L HN 0.266 nan 8.230 nan 0.000 0.431 16 E N 0.071 120.244 120.200 -0.045 0.000 2.055 16 E HA -0.301 4.049 4.350 -0.001 0.000 0.209 16 E C 2.286 178.868 176.600 -0.030 0.000 1.036 16 E CA 1.789 58.166 56.400 -0.040 0.000 0.849 16 E CB -0.183 29.485 29.700 -0.052 0.000 0.767 16 E HN 0.364 nan 8.360 nan 0.000 0.461 17 R N 0.155 120.637 120.500 -0.031 0.000 2.148 17 R HA -0.216 4.124 4.340 -0.001 0.000 0.230 17 R C 2.579 178.867 176.300 -0.019 0.000 1.120 17 R CA 2.018 58.105 56.100 -0.022 0.000 0.902 17 R CB -0.577 29.711 30.300 -0.021 0.000 0.839 17 R HN 0.253 nan 8.270 nan 0.000 0.431 18 M N 0.348 119.936 119.600 -0.020 0.000 2.124 18 M HA -0.312 4.167 4.480 -0.001 0.000 0.253 18 M C 2.070 178.360 176.300 -0.017 0.000 1.077 18 M CA 1.942 57.231 55.300 -0.018 0.000 1.085 18 M CB -0.565 32.024 32.600 -0.019 0.000 1.320 18 M HN 0.211 nan 8.290 nan 0.000 0.404 19 N N -0.001 118.689 118.700 -0.017 0.000 2.080 19 N HA -0.162 4.578 4.740 -0.001 0.000 0.189 19 N C 1.481 176.984 175.510 -0.012 0.000 1.036 19 N CA 1.610 54.651 53.050 -0.015 0.000 0.846 19 N CB -0.194 38.284 38.487 -0.015 0.000 1.015 19 N HN 0.304 nan 8.380 nan 0.000 0.423 20 Q N -0.055 119.738 119.800 -0.012 0.000 2.308 20 Q HA -0.111 4.229 4.340 -0.001 0.000 0.209 20 Q C 1.705 177.700 176.000 -0.008 0.000 0.985 20 Q CA 1.094 56.892 55.803 -0.010 0.000 0.881 20 Q CB 0.110 28.842 28.738 -0.010 0.000 0.917 20 Q HN 0.291 nan 8.270 nan 0.000 0.443 21 K N 0.521 120.915 120.400 -0.010 0.000 1.975 21 K HA -0.070 4.249 4.320 -0.001 0.000 0.210 21 K C 1.883 178.478 176.600 -0.010 0.000 1.041 21 K CA 0.882 57.163 56.287 -0.010 0.000 0.942 21 K CB -0.147 32.346 32.500 -0.013 0.000 0.729 21 K HN 0.095 nan 8.250 nan 0.000 0.439 22 K N 1.247 121.640 120.400 -0.012 0.000 2.052 22 K HA -0.263 4.057 4.320 -0.001 0.000 0.215 22 K C 2.251 178.848 176.600 -0.005 0.000 1.053 22 K CA 1.854 58.133 56.287 -0.012 0.000 0.934 22 K CB -0.234 32.258 32.500 -0.013 0.000 0.717 22 K HN 0.263 nan 8.250 nan 0.000 0.450 23 Q N -0.678 119.120 119.800 -0.003 0.000 2.133 23 Q HA -0.212 4.127 4.340 -0.001 0.000 0.208 23 Q C 1.996 177.999 176.000 0.005 0.000 0.991 23 Q CA 1.886 57.690 55.803 0.001 0.000 0.867 23 Q CB -0.162 28.575 28.738 -0.002 0.000 0.911 23 Q HN 0.410 nan 8.270 nan 0.000 0.417 24 A N -0.030 122.792 122.820 0.003 0.000 2.021 24 A HA -0.120 4.199 4.320 -0.001 0.000 0.216 24 A C 1.828 179.420 177.584 0.013 0.000 1.163 24 A CA 0.652 52.693 52.037 0.006 0.000 0.676 24 A CB -0.087 18.914 19.000 0.002 0.000 0.818 24 A HN 0.286 nan 8.150 nan 0.000 0.453 25 Q N -0.331 119.475 119.800 0.011 0.000 2.016 25 Q HA -0.100 4.240 4.340 -0.001 0.000 0.200 25 Q C 2.330 178.365 176.000 0.059 0.000 0.978 25 Q CA 1.454 57.268 55.803 0.018 0.000 0.833 25 Q CB -0.168 28.561 28.738 -0.015 0.000 0.895 25 Q HN 0.556 nan 8.270 nan 0.000 0.427 26 R N 0.810 121.341 120.500 0.052 0.000 2.096 26 R HA -0.191 4.148 4.340 -0.001 0.000 0.240 26 R C 2.365 178.712 176.300 0.079 0.000 1.139 26 R CA 1.533 57.688 56.100 0.092 0.000 0.952 26 R CB -0.367 29.965 30.300 0.055 0.000 0.854 26 R HN 0.192 nan 8.270 nan 0.000 0.436 27 K N 1.724 122.148 120.400 0.041 0.000 2.020 27 K HA -0.254 4.065 4.320 -0.001 0.000 0.212 27 K C 2.187 178.800 176.600 0.022 0.000 1.050 27 K CA 2.220 58.520 56.287 0.021 0.000 0.929 27 K CB -0.124 32.383 32.500 0.011 0.000 0.714 27 K HN 0.265 nan 8.250 nan 0.000 0.443 28 R N -0.890 119.632 120.500 0.037 0.000 2.075 28 R HA -0.118 4.222 4.340 -0.001 0.000 0.226 28 R C 2.486 178.817 176.300 0.051 0.000 1.114 28 R CA 1.421 57.541 56.100 0.033 0.000 0.972 28 R CB -1.078 29.241 30.300 0.031 0.000 0.869 28 R HN 0.322 nan 8.270 nan 0.000 0.437 29 H N 1.646 120.707 119.070 -0.014 0.000 2.357 29 H HA -0.135 4.420 4.556 -0.002 0.000 0.296 29 H C 2.015 177.335 175.328 -0.013 0.000 1.108 29 H CA 2.409 58.447 56.048 -0.017 0.000 1.273 29 H CB -0.006 29.745 29.762 -0.018 0.000 1.367 29 H HN 0.285 nan 8.280 nan 0.000 0.498 30 K N -0.575 119.758 120.400 -0.111 0.000 2.057 30 K HA -0.134 4.186 4.320 -0.001 0.000 0.207 30 K C 2.111 178.643 176.600 -0.114 0.000 1.049 30 K CA 1.387 57.589 56.287 -0.142 0.000 0.931 30 K CB -0.250 32.218 32.500 -0.053 0.000 0.714 30 K HN 0.314 nan 8.250 nan 0.000 0.440 31 L N 1.668 122.852 121.223 -0.066 0.000 2.141 31 L HA -0.088 4.252 4.340 -0.001 0.000 0.209 31 L C 1.391 178.229 176.870 -0.053 0.000 1.094 31 L CA 1.639 56.451 54.840 -0.047 0.000 0.763 31 L CB -0.649 41.395 42.059 -0.024 0.000 0.908 31 L HN 0.173 nan 8.230 nan 0.000 0.437 32 N N -0.206 118.453 118.700 -0.068 0.000 2.166 32 N HA -0.126 4.613 4.740 -0.001 0.000 0.186 32 N C 1.824 177.281 175.510 -0.088 0.000 1.019 32 N CA 1.321 54.334 53.050 -0.063 0.000 0.856 32 N CB -0.083 38.382 38.487 -0.038 0.000 0.993 32 N HN 0.390 nan 8.380 nan 0.000 0.426 33 R N 0.624 121.034 120.500 -0.151 0.000 2.062 33 R HA -0.048 4.292 4.340 -0.001 0.000 0.231 33 R C 2.073 178.355 176.300 -0.029 0.000 1.136 33 R CA 1.137 57.176 56.100 -0.101 0.000 0.948 33 R CB -0.407 29.819 30.300 -0.123 0.000 0.845 33 R HN 0.189 nan 8.270 nan 0.000 0.430 34 K N 1.616 121.989 120.400 -0.045 0.000 2.107 34 K HA -0.237 4.082 4.320 -0.001 0.000 0.211 34 K C 1.850 178.442 176.600 -0.014 0.000 1.049 34 K CA 1.936 58.207 56.287 -0.026 0.000 0.927 34 K CB 0.010 32.489 32.500 -0.036 0.000 0.714 34 K HN 0.227 nan 8.250 nan 0.000 0.452 35 E N -0.366 119.823 120.200 -0.018 0.000 2.106 35 E HA -0.138 4.211 4.350 -0.001 0.000 0.192 35 E C 1.943 178.542 176.600 -0.001 0.000 0.984 35 E CA 1.073 57.467 56.400 -0.010 0.000 0.806 35 E CB 0.087 29.779 29.700 -0.013 0.000 0.750 35 E HN 0.305 nan 8.360 nan 0.000 0.458 36 R N -0.664 119.838 120.500 0.004 0.000 2.299 36 R HA 0.064 4.403 4.340 -0.001 0.000 0.197 36 R C 1.311 177.637 176.300 0.042 0.000 0.971 36 R CA 0.515 56.628 56.100 0.021 0.000 1.030 36 R CB 0.339 30.651 30.300 0.020 0.000 0.932 36 R HN 0.239 nan 8.270 nan 0.000 0.477 37 G N 1.317 110.138 108.800 0.034 0.000 2.168 37 G HA2 -0.378 3.581 3.960 -0.001 0.000 0.263 37 G HA3 -0.378 3.581 3.960 -0.001 0.000 0.263 37 G C -0.075 174.852 174.900 0.045 0.000 0.977 37 G CA 0.730 45.847 45.100 0.028 0.000 0.659 37 G HN 0.653 nan 8.290 nan 0.000 0.533 38 H N 0.884 119.936 119.070 -0.029 0.000 2.848 38 H HA 0.633 5.189 4.556 -0.000 0.000 0.317 38 H C 0.588 175.896 175.328 -0.033 0.000 1.046 38 H CA 0.325 56.358 56.048 -0.026 0.000 1.470 38 H CB 0.463 30.210 29.762 -0.026 0.000 1.483 38 H HN 0.310 nan 8.280 nan 0.000 0.548 39 K N 2.992 123.143 120.400 -0.414 0.000 2.352 39 K HA 0.374 4.693 4.320 -0.001 0.000 0.240 39 K C -0.802 175.576 176.600 -0.369 0.000 1.017 39 K CA -1.192 54.944 56.287 -0.253 0.000 0.851 39 K CB 2.196 34.616 32.500 -0.133 0.000 1.261 39 K HN 0.493 nan 8.250 nan 0.000 0.451 40 S N 0.462 116.085 115.700 -0.127 0.000 2.593 40 S HA 0.313 4.782 4.470 -0.001 0.000 0.297 40 S C -1.974 172.594 174.600 -0.052 0.000 1.112 40 S CA -2.167 55.996 58.200 -0.062 0.000 1.043 40 S CB 1.031 64.246 63.200 0.025 0.000 1.054 40 S HN 0.272 nan 8.310 nan 0.000 0.516 41 P HA -0.203 nan 4.420 nan 0.000 0.216 41 P C 1.738 179.035 177.300 -0.005 0.000 1.167 41 P CA 2.282 65.372 63.100 -0.017 0.000 0.914 41 P CB -0.225 31.473 31.700 -0.004 0.000 0.793 42 S N -0.129 115.573 115.700 0.003 0.000 2.372 42 S HA -0.281 4.188 4.470 -0.001 0.000 0.227 42 S C 1.854 176.456 174.600 0.002 0.000 1.044 42 S CA 1.719 59.923 58.200 0.007 0.000 1.050 42 S CB -1.539 61.668 63.200 0.012 0.000 0.901 42 S HN 0.299 nan 8.310 nan 0.000 0.447 43 E N 1.195 121.390 120.200 -0.007 0.000 2.204 43 E HA -0.109 4.240 4.350 -0.001 0.000 0.194 43 E C 2.509 179.103 176.600 -0.010 0.000 0.989 43 E CA 0.993 57.383 56.400 -0.016 0.000 0.824 43 E CB -0.179 29.506 29.700 -0.026 0.000 0.756 43 E HN 0.705 nan 8.360 nan 0.000 0.477 44 Q N 0.520 120.315 119.800 -0.008 0.000 2.016 44 Q HA -0.116 4.224 4.340 -0.001 0.000 0.200 44 Q C 2.226 178.250 176.000 0.039 0.000 0.978 44 Q CA 0.924 56.732 55.803 0.009 0.000 0.833 44 Q CB -0.122 28.613 28.738 -0.005 0.000 0.895 44 Q HN 0.178 nan 8.270 nan 0.000 0.427 45 R N 0.424 120.944 120.500 0.033 0.000 2.127 45 R HA -0.141 4.198 4.340 -0.001 0.000 0.228 45 R C 2.344 178.684 176.300 0.066 0.000 1.125 45 R CA 1.338 57.467 56.100 0.049 0.000 0.904 45 R CB -0.315 30.006 30.300 0.035 0.000 0.831 45 R HN 0.142 nan 8.270 nan 0.000 0.431 46 R N 0.248 120.775 120.500 0.044 0.000 2.227 46 R HA -0.251 4.088 4.340 -0.001 0.000 0.259 46 R C 2.402 178.733 176.300 0.051 0.000 1.139 46 R CA 2.143 58.266 56.100 0.039 0.000 0.969 46 R CB -1.141 29.156 30.300 -0.005 0.000 0.903 46 R HN 0.303 nan 8.270 nan 0.000 0.452 47 S N 0.163 115.883 115.700 0.033 0.000 2.336 47 S HA -0.129 4.341 4.470 -0.001 0.000 0.214 47 S C 1.793 176.521 174.600 0.213 0.000 1.032 47 S CA 1.324 59.549 58.200 0.041 0.000 1.001 47 S CB -0.038 63.206 63.200 0.072 0.000 0.953 47 S HN 0.388 nan 8.310 nan 0.000 0.430 48 E N 0.612 120.969 120.200 0.262 0.000 2.038 48 E HA -0.178 4.172 4.350 -0.001 0.000 0.195 48 E C 2.180 178.927 176.600 0.245 0.000 1.000 48 E CA 1.458 58.048 56.400 0.317 0.000 0.803 48 E CB -0.442 29.358 29.700 0.166 0.000 0.750 48 E HN 0.541 nan 8.360 nan 0.000 0.448 49 L N 0.037 121.357 121.223 0.163 0.000 2.447 49 L HA -0.163 4.176 4.340 -0.001 0.000 0.225 49 L C 1.904 178.857 176.870 0.139 0.000 1.148 49 L CA 1.154 56.066 54.840 0.119 0.000 0.808 49 L CB -0.090 42.023 42.059 0.089 0.000 0.928 49 L HN 0.260 nan 8.230 nan 0.000 0.448 50 W N -1.067 120.209 121.300 -0.040 0.000 2.588 50 W HA -0.039 4.621 4.660 -0.000 0.000 0.277 50 W C 2.423 178.883 176.519 -0.098 0.000 1.221 50 W CA 0.859 58.144 57.345 -0.099 0.000 1.355 50 W CB -0.082 29.271 29.460 -0.177 0.000 1.083 50 W HN 0.126 nan 8.180 nan 0.000 0.581 51 H N 0.165 119.361 119.070 0.209 0.000 2.387 51 H HA -0.118 4.437 4.556 -0.001 0.000 0.299 51 H C 2.183 177.416 175.328 -0.158 0.000 1.099 51 H CA 1.972 58.023 56.048 0.005 0.000 1.315 51 H CB -0.957 28.893 29.762 0.148 0.000 1.380 51 H HN 0.314 nan 8.280 nan 0.000 0.513 52 A N 1.238 124.075 122.820 0.029 0.000 1.929 52 A HA -0.102 4.218 4.320 -0.001 0.000 0.216 52 A C 2.412 179.929 177.584 -0.112 0.000 1.176 52 A CA 0.749 52.769 52.037 -0.028 0.000 0.628 52 A CB -0.243 18.761 19.000 0.006 0.000 0.816 52 A HN 0.258 nan 8.150 nan 0.000 0.444 53 R N -1.032 119.365 120.500 -0.172 0.000 2.280 53 R HA -0.077 4.262 4.340 -0.001 0.000 0.207 53 R C 2.139 178.232 176.300 -0.346 0.000 1.043 53 R CA 1.271 57.239 56.100 -0.220 0.000 1.006 53 R CB -0.023 30.159 30.300 -0.196 0.000 0.885 53 R HN 0.647 nan 8.270 nan 0.000 0.467 54 Q N 0.220 119.721 119.800 -0.498 0.000 2.178 54 Q HA 0.006 4.346 4.340 -0.001 0.000 0.195 54 Q C 1.877 177.704 176.000 -0.287 0.000 0.960 54 Q CA 1.009 56.468 55.803 -0.574 0.000 0.843 54 Q CB 0.066 28.150 28.738 -1.091 0.000 0.927 54 Q HN 0.001 nan 8.270 nan 0.000 0.487 55 V N 1.320 121.117 119.914 -0.194 0.000 2.594 55 V HA -0.209 3.911 4.120 -0.001 0.000 0.253 55 V C 1.949 177.993 176.094 -0.084 0.000 1.069 55 V CA 2.020 64.262 62.300 -0.098 0.000 1.082 55 V CB -0.395 31.399 31.823 -0.048 0.000 0.680 55 V HN 0.395 nan 8.190 nan 0.000 0.469 56 E N -0.090 120.052 120.200 -0.097 0.000 2.021 56 E HA -0.056 4.294 4.350 -0.001 0.000 0.189 56 E C 2.134 178.691 176.600 -0.073 0.000 0.980 56 E CA 0.903 57.259 56.400 -0.074 0.000 0.803 56 E CB -0.124 29.534 29.700 -0.070 0.000 0.766 56 E HN 0.455 nan 8.360 nan 0.000 0.449 57 L N 1.578 122.744 121.223 -0.094 0.000 2.465 57 L HA -0.040 4.299 4.340 -0.001 0.000 0.224 57 L C 1.555 178.386 176.870 -0.064 0.000 1.145 57 L CA -0.060 54.733 54.840 -0.078 0.000 0.834 57 L CB -0.311 41.693 42.059 -0.090 0.000 0.944 57 L HN 0.061 nan 8.230 nan 0.000 0.451 58 S N 0.000 115.659 115.700 -0.068 0.000 0.000 58 S HA 0.000 4.469 4.470 -0.001 0.000 0.000 58 S CA 0.000 58.171 58.200 -0.049 0.000 0.000 58 S CB 0.000 63.170 63.200 -0.050 0.000 0.000 58 S HN 0.000 nan 8.310 nan 0.000 0.000