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 1wrg_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEVKQESLSG ITEGEAKEFH KIFTSSILVF FGVAAFAHLL VWIWRPWVPG DATA SEQUENCE PNGYS 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 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 1 A C 0.000 177.580 177.584 -0.007 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 2 E N -0.043 120.152 120.200 -0.008 0.000 2.251 2 E HA 0.074 4.420 4.350 -0.006 0.000 0.194 2 E C -0.291 176.304 176.600 -0.007 0.000 0.964 2 E CA 0.505 56.901 56.400 -0.007 0.000 0.868 2 E CB 0.305 30.000 29.700 -0.007 0.000 0.828 2 E HN 0.378 8.733 8.360 -0.009 0.000 0.481 3 V N -0.589 119.320 119.914 -0.009 0.000 3.139 3 V HA -0.039 4.076 4.120 -0.009 0.000 0.307 3 V C -1.691 174.398 176.094 -0.008 0.000 1.095 3 V CA 0.642 62.936 62.300 -0.009 0.000 1.160 3 V CB 1.313 33.129 31.823 -0.012 0.000 1.003 3 V HN -0.261 7.923 8.190 -0.010 0.000 0.489 4 K N 1.297 121.693 120.400 -0.008 0.000 2.604 4 K HA 0.007 4.323 4.320 -0.006 0.000 0.313 4 K C -1.837 174.760 176.600 -0.006 0.000 1.206 4 K CA -0.519 55.764 56.287 -0.006 0.000 1.059 4 K CB 0.861 33.358 32.500 -0.005 0.000 1.363 4 K HN -0.103 8.142 8.250 -0.008 0.000 0.494 5 Q N -1.698 118.099 119.800 -0.006 0.000 2.358 5 Q HA -0.402 3.934 4.340 -0.005 0.000 0.318 5 Q C -0.656 175.341 176.000 -0.005 0.000 1.243 5 Q CA 1.035 56.835 55.803 -0.005 0.000 0.949 5 Q CB -1.420 27.316 28.738 -0.003 0.000 1.224 5 Q HN 0.378 8.644 8.270 -0.006 0.000 0.473 6 E N -2.270 117.927 120.200 -0.006 0.000 3.655 6 E HA -0.100 4.247 4.350 -0.005 0.000 0.280 6 E C 1.328 177.924 176.600 -0.006 0.000 1.425 6 E CA 0.080 56.476 56.400 -0.006 0.000 1.341 6 E CB 1.111 30.807 29.700 -0.007 0.000 1.349 6 E HN -0.264 8.068 8.360 -0.007 0.023 0.775 7 S N 0.473 116.169 115.700 -0.006 0.000 2.419 7 S HA -0.212 4.255 4.470 -0.005 0.000 0.233 7 S C 1.743 176.338 174.600 -0.008 0.000 1.016 7 S CA 3.029 61.225 58.200 -0.006 0.000 0.974 7 S CB -0.504 62.693 63.200 -0.005 0.000 0.786 7 S HN 0.455 8.761 8.310 -0.006 0.000 0.492 8 L N -2.202 119.015 121.223 -0.011 0.000 2.450 8 L HA -0.068 4.263 4.340 -0.015 0.000 0.224 8 L C 1.296 178.157 176.870 -0.016 0.000 1.149 8 L CA 1.909 56.741 54.840 -0.015 0.000 0.816 8 L CB -1.375 40.674 42.059 -0.017 0.000 0.932 8 L HN -0.470 7.728 8.230 -0.010 0.026 0.449 9 S N 0.826 116.519 115.700 -0.012 0.000 2.419 9 S HA -0.376 4.086 4.470 -0.013 0.000 0.235 9 S C 2.335 176.928 174.600 -0.011 0.000 1.019 9 S CA 3.827 62.020 58.200 -0.011 0.000 0.982 9 S CB -0.506 62.690 63.200 -0.006 0.000 0.789 9 S HN -0.086 8.029 8.310 -0.010 0.189 0.490 10 G N -0.295 108.499 108.800 -0.010 0.000 2.464 10 G HA2 -0.104 3.853 3.960 -0.006 0.000 0.217 10 G HA3 -0.104 3.853 3.960 -0.006 0.000 0.217 10 G C -0.076 174.815 174.900 -0.015 0.000 1.138 10 G CA 1.457 46.552 45.100 -0.009 0.000 0.793 10 G HN -0.341 7.909 8.290 -0.010 0.034 0.539 11 I N 1.781 122.339 120.570 -0.021 0.000 2.206 11 I HA -0.438 3.715 4.170 -0.027 0.000 0.239 11 I C 1.640 177.729 176.117 -0.046 0.000 1.078 11 I CA 3.660 64.942 61.300 -0.030 0.000 1.367 11 I CB -0.033 37.949 38.000 -0.030 0.000 1.078 11 I HN -0.417 7.632 8.210 -0.019 0.150 0.413 12 T N 1.873 116.399 114.554 -0.046 0.000 2.674 12 T HA -0.454 3.848 4.350 -0.080 0.000 0.265 12 T C 1.995 176.657 174.700 -0.062 0.000 1.039 12 T CA 5.441 67.504 62.100 -0.061 0.000 1.150 12 T CB -0.316 68.524 68.868 -0.047 0.000 0.864 12 T HN 0.009 8.227 8.240 -0.036 0.000 0.427 13 E N 0.557 120.735 120.200 -0.037 0.000 2.268 13 E HA -0.318 4.018 4.350 -0.023 0.000 0.195 13 E C 2.443 179.028 176.600 -0.026 0.000 0.995 13 E CA 2.707 59.093 56.400 -0.023 0.000 0.836 13 E CB -0.164 29.534 29.700 -0.004 0.000 0.763 13 E HN -0.335 8.007 8.360 -0.028 0.000 0.491 14 G N -0.477 108.306 108.800 -0.029 0.000 2.424 14 G HA2 -0.254 3.703 3.960 -0.005 0.000 0.214 14 G HA3 -0.254 3.843 3.960 -0.016 -0.146 0.214 14 G C 1.071 175.951 174.900 -0.033 0.000 1.202 14 G CA 1.523 46.611 45.100 -0.019 0.000 0.793 14 G HN -0.725 7.326 8.290 -0.031 0.220 0.534 15 E N 2.090 122.252 120.200 -0.064 0.000 2.077 15 E HA -0.373 3.957 4.350 -0.034 0.000 0.193 15 E C 2.171 178.677 176.600 -0.157 0.000 0.989 15 E CA 2.688 59.032 56.400 -0.094 0.000 0.800 15 E CB -0.413 29.198 29.700 -0.150 0.000 0.746 15 E HN -0.023 8.297 8.360 -0.066 0.000 0.452 16 A N 0.329 123.022 122.820 -0.212 0.000 1.883 16 A HA -0.297 3.724 4.320 -0.498 0.000 0.217 16 A C 1.925 179.260 177.584 -0.416 0.000 1.186 16 A CA 3.191 55.005 52.037 -0.372 0.000 0.624 16 A CB -0.989 17.863 19.000 -0.247 0.000 0.822 16 A HN 0.044 8.097 8.150 -0.162 0.000 0.444 17 K N -1.562 118.762 120.400 -0.126 0.000 2.147 17 K HA -0.339 4.044 4.320 0.105 0.000 0.205 17 K C 1.902 178.525 176.600 0.038 0.000 1.049 17 K CA 2.963 59.256 56.287 0.011 0.000 0.936 17 K CB -0.473 32.052 32.500 0.041 0.000 0.722 17 K HN -0.410 7.681 8.250 -0.085 0.107 0.446 18 E N -0.054 120.166 120.200 0.032 0.000 2.015 18 E HA -0.285 4.122 4.350 0.096 0.000 0.191 18 E C 2.305 179.007 176.600 0.170 0.000 0.991 18 E CA 3.294 59.759 56.400 0.108 0.000 0.802 18 E CB -0.249 29.533 29.700 0.135 0.000 0.759 18 E HN -0.601 7.634 8.360 -0.005 0.122 0.447 19 F N -1.257 118.618 119.950 -0.126 0.000 2.202 19 F HA -0.342 4.220 4.527 0.058 0.000 0.301 19 F C 3.021 178.756 175.800 -0.108 0.000 1.082 19 F CA 3.663 61.582 58.000 -0.135 0.000 1.313 19 F CB -0.400 38.396 39.000 -0.341 0.000 1.024 19 F HN -0.022 8.428 8.300 0.250 0.000 0.495 20 H N -0.966 118.141 119.070 0.062 0.000 2.284 20 H HA -0.232 4.278 4.556 -0.077 0.000 0.304 20 H C 2.267 177.658 175.328 0.104 0.000 1.069 20 H CA 2.280 58.338 56.048 0.016 0.000 1.327 20 H CB -0.464 29.302 29.762 0.007 0.000 1.387 20 H HN -0.220 7.975 8.280 -0.108 0.020 0.498 21 K N -0.062 120.475 120.400 0.228 0.000 2.032 21 K HA -0.276 4.132 4.320 0.147 0.000 0.209 21 K C 2.657 179.351 176.600 0.155 0.000 1.048 21 K CA 2.800 59.183 56.287 0.159 0.000 0.927 21 K CB -0.313 32.256 32.500 0.116 0.000 0.712 21 K HN -0.079 8.301 8.250 0.216 0.000 0.441 22 I N -3.114 117.549 120.570 0.156 0.000 2.264 22 I HA -0.444 3.775 4.170 0.082 0.000 0.248 22 I C 1.357 177.566 176.117 0.154 0.000 1.111 22 I CA 3.885 65.256 61.300 0.119 0.000 1.382 22 I CB -0.462 37.578 38.000 0.067 0.000 1.060 22 I HN 0.249 8.552 8.210 0.155 0.000 0.418 23 F N 1.627 121.563 119.950 -0.023 0.000 2.031 23 F HA -0.243 4.241 4.527 -0.070 0.000 0.295 23 F C 2.654 178.460 175.800 0.009 0.000 1.133 23 F CA 3.195 61.183 58.000 -0.021 0.000 1.188 23 F CB -0.605 38.414 39.000 0.031 0.000 0.974 23 F HN -0.483 7.981 8.300 0.445 0.103 0.473 24 T N 0.486 115.185 114.554 0.241 0.000 2.665 24 T HA -0.568 3.856 4.350 0.123 0.000 0.268 24 T C 2.110 176.868 174.700 0.097 0.000 1.035 24 T CA 4.940 67.122 62.100 0.137 0.000 1.151 24 T CB -0.132 68.807 68.868 0.118 0.000 0.862 24 T HN -0.168 8.253 8.240 0.303 0.000 0.438 25 S N 0.782 116.539 115.700 0.096 0.000 2.359 25 S HA -0.378 4.136 4.470 0.073 0.000 0.223 25 S C 1.961 176.605 174.600 0.072 0.000 1.039 25 S CA 4.034 62.280 58.200 0.076 0.000 1.042 25 S CB -0.184 63.059 63.200 0.071 0.000 0.915 25 S HN 0.035 8.415 8.310 0.116 0.000 0.439 26 S N 2.003 117.729 115.700 0.044 0.000 2.383 26 S HA -0.326 4.181 4.470 0.062 0.000 0.229 26 S C 2.348 176.998 174.600 0.083 0.000 1.030 26 S CA 3.419 61.634 58.200 0.026 0.000 1.002 26 S CB -0.373 62.770 63.200 -0.095 0.000 0.829 26 S HN -0.014 8.206 8.310 0.036 0.112 0.467 27 I N 2.368 122.971 120.570 0.055 0.000 2.133 27 I HA -0.513 3.726 4.170 0.114 0.000 0.238 27 I C 1.504 177.737 176.117 0.193 0.000 1.074 27 I CA 3.952 65.315 61.300 0.105 0.000 1.342 27 I CB -0.168 37.860 38.000 0.047 0.000 1.053 27 I HN -0.385 7.737 8.210 0.027 0.104 0.404 28 L N -2.358 118.948 121.223 0.138 0.000 2.046 28 L HA -0.355 4.078 4.340 0.155 0.000 0.208 28 L C 2.698 179.647 176.870 0.132 0.000 1.077 28 L CA 3.651 58.570 54.840 0.132 0.000 0.747 28 L CB -0.736 41.374 42.059 0.085 0.000 0.896 28 L HN -0.203 8.090 8.230 0.105 0.000 0.432 29 V N -3.109 116.883 119.914 0.129 0.000 2.358 29 V HA -0.430 3.734 4.120 0.074 0.000 0.246 29 V C 1.501 177.688 176.094 0.155 0.000 1.047 29 V CA 3.708 66.077 62.300 0.115 0.000 1.035 29 V CB -0.700 31.187 31.823 0.107 0.000 0.658 29 V HN 0.323 8.588 8.190 0.124 0.000 0.452 30 F N 3.277 123.274 119.950 0.079 0.000 2.000 30 F HA -0.385 4.210 4.527 0.114 0.000 0.295 30 F C 1.163 177.046 175.800 0.139 0.000 1.159 30 F CA 4.056 62.127 58.000 0.117 0.000 1.171 30 F CB -0.017 39.055 39.000 0.119 0.000 0.971 30 F HN -0.132 8.257 8.300 0.335 0.112 0.479 31 F N -1.016 118.875 119.950 -0.098 0.000 2.202 31 F HA -0.315 3.901 4.527 -0.519 0.000 0.301 31 F C 2.409 178.061 175.800 -0.246 0.000 1.082 31 F CA 2.912 60.758 58.000 -0.256 0.000 1.313 31 F CB -0.379 38.598 39.000 -0.039 0.000 1.024 31 F HN -0.154 8.474 8.300 0.547 0.000 0.495 32 G N -0.779 108.000 108.800 -0.035 0.000 2.446 32 G HA2 -0.382 3.507 3.960 -0.118 0.000 0.217 32 G HA3 -0.382 3.672 3.960 -0.022 -0.108 0.217 32 G C 0.993 175.792 174.900 -0.167 0.000 1.168 32 G CA 2.232 47.276 45.100 -0.094 0.000 0.771 32 G HN 0.198 8.358 8.290 0.101 0.190 0.551 33 V N 3.075 122.892 119.914 -0.162 0.000 2.229 33 V HA -0.411 3.663 4.120 -0.077 0.000 0.243 33 V C 1.862 177.708 176.094 -0.413 0.000 1.042 33 V CA 3.676 65.871 62.300 -0.175 0.000 1.000 33 V CB -0.356 31.417 31.823 -0.084 0.000 0.637 33 V HN 0.058 8.072 8.190 -0.112 0.109 0.446 34 A N -1.443 120.975 122.820 -0.669 0.000 1.997 34 A HA -0.361 3.086 4.320 -1.454 0.000 0.221 34 A C 2.152 178.965 177.584 -1.285 0.000 1.172 34 A CA 2.977 54.244 52.037 -1.283 0.000 0.645 34 A CB -0.846 17.284 19.000 -1.450 0.000 0.813 34 A HN 0.053 7.856 8.150 -0.578 0.000 0.454 35 A N -0.077 122.199 122.820 -0.907 0.000 1.819 35 A HA -0.331 3.426 4.320 -0.939 0.000 0.215 35 A C 1.236 178.543 177.584 -0.461 0.000 1.226 35 A CA 2.762 54.340 52.037 -0.765 0.000 0.608 35 A CB -0.640 17.974 19.000 -0.643 0.000 0.877 35 A HN 0.001 7.474 8.150 -0.768 0.216 0.452 36 F N 0.516 120.217 119.950 -0.415 0.000 2.095 36 F HA -0.442 3.926 4.527 -0.266 0.000 0.298 36 F C 1.526 177.181 175.800 -0.242 0.000 1.104 36 F CA 1.530 59.362 58.000 -0.279 0.000 1.232 36 F CB -0.214 38.670 39.000 -0.194 0.000 0.987 36 F HN -0.492 7.736 8.300 -0.121 0.000 0.475 37 A N -1.585 121.020 122.820 -0.357 0.000 1.892 37 A HA -0.464 3.597 4.320 -0.432 0.000 0.218 37 A C 2.143 179.567 177.584 -0.268 0.000 1.188 37 A CA 3.275 55.098 52.037 -0.358 0.000 0.631 37 A CB -1.281 17.569 19.000 -0.250 0.000 0.822 37 A HN 0.675 8.587 8.150 -0.235 0.097 0.447 38 H N -1.449 117.323 119.070 -0.497 0.000 2.363 38 H HA -0.257 4.108 4.556 -0.319 0.000 0.301 38 H C 2.580 177.655 175.328 -0.423 0.000 1.074 38 H CA 1.990 57.744 56.048 -0.490 0.000 1.354 38 H CB 0.361 29.630 29.762 -0.822 0.000 1.397 38 H HN -0.639 7.259 8.280 -0.457 0.108 0.516 39 L N -2.669 118.347 121.223 -0.344 0.000 2.376 39 L HA -0.234 3.969 4.340 -0.228 0.000 0.219 39 L C 1.471 178.232 176.870 -0.181 0.000 1.133 39 L CA 2.574 57.263 54.840 -0.252 0.000 0.816 39 L CB -0.027 41.906 42.059 -0.211 0.000 0.933 39 L HN -0.196 7.730 8.230 -0.395 0.067 0.449 40 L N -5.880 115.136 121.223 -0.345 0.000 2.463 40 L HA 0.061 4.271 4.340 -0.217 0.000 0.219 40 L C 1.088 177.878 176.870 -0.134 0.000 1.088 40 L CA 2.439 57.064 54.840 -0.359 0.000 0.849 40 L CB -0.253 41.280 42.059 -0.877 0.000 1.012 40 L HN -0.152 7.668 8.230 -0.438 0.148 0.468 41 V N -4.211 115.649 119.914 -0.090 0.000 2.759 41 V HA -0.321 3.825 4.120 0.042 0.000 0.256 41 V C 0.433 176.669 176.094 0.236 0.000 1.080 41 V CA 1.483 63.807 62.300 0.040 0.000 1.101 41 V CB 0.188 32.013 31.823 0.004 0.000 0.698 41 V HN -0.277 7.820 8.190 -0.155 0.000 0.477 42 W N -3.050 118.222 121.300 -0.047 0.000 2.303 42 W HA -0.412 4.247 4.660 -0.001 0.000 0.267 42 W C -1.532 175.005 176.519 0.031 0.000 1.054 42 W CA 1.347 58.689 57.345 -0.006 0.000 0.501 42 W CB -2.550 26.902 29.460 -0.013 0.000 2.076 42 W HN -0.293 7.910 8.180 0.106 0.040 1.317 43 I N -2.136 118.250 120.570 -0.307 0.000 4.197 43 I HA -0.040 3.709 4.170 -0.703 0.000 0.307 43 I C -1.261 174.769 176.117 -0.145 0.000 1.236 43 I CA -0.014 61.038 61.300 -0.412 0.000 1.321 43 I CB 1.157 38.980 38.000 -0.296 0.000 1.309 43 I HN -0.578 7.509 8.210 -0.083 0.074 0.450 44 W N 0.773 121.891 121.300 -0.304 0.000 4.814 44 W HA -0.323 4.008 4.660 -0.548 0.000 0.433 44 W C -1.345 174.976 176.519 -0.330 0.000 1.805 44 W CA 0.396 57.520 57.345 -0.367 0.000 0.764 44 W CB -1.220 28.092 29.460 -0.246 0.000 2.888 44 W HN 0.068 8.243 8.180 -0.008 0.000 0.932 45 R N 2.447 122.827 120.500 -0.200 0.000 2.380 45 R HA -0.010 4.161 4.340 -0.282 0.000 0.030 45 R C -1.162 175.103 176.300 -0.058 0.000 0.818 45 R CA 0.406 56.380 56.100 -0.210 0.000 3.287 45 R CB -1.256 28.908 30.300 -0.227 0.000 0.949 45 R HN -0.092 8.067 8.270 -0.185 0.000 0.552 46 P HA -0.066 4.380 4.420 0.042 0.000 0.213 46 P C -1.344 176.079 177.300 0.205 0.000 1.170 46 P CA 0.695 63.831 63.100 0.060 0.000 0.893 46 P CB 0.386 32.115 31.700 0.049 0.000 0.784 47 W N -1.827 119.436 121.300 -0.063 0.000 3.422 47 W HA -0.299 4.389 4.660 0.047 0.000 0.444 47 W C -1.266 175.285 176.519 0.054 0.000 1.806 47 W CA -0.033 57.326 57.345 0.023 0.000 0.533 47 W CB -1.903 27.610 29.460 0.088 0.000 2.872 47 W HN -0.211 8.032 8.180 0.104 0.000 0.563 48 V N 2.038 122.185 119.914 0.389 0.000 5.961 48 V HA -0.346 3.885 4.120 0.185 0.000 0.311 48 V C -0.990 175.178 176.094 0.124 0.000 0.552 48 V CA 0.495 62.931 62.300 0.226 0.000 0.641 48 V CB -1.600 30.352 31.823 0.214 0.000 0.286 48 V HN 0.127 8.519 8.190 0.337 0.000 0.939 49 P HA -0.003 4.452 4.420 0.058 0.000 0.217 49 P C 0.274 177.610 177.300 0.059 0.000 1.154 49 P CA 0.460 63.604 63.100 0.074 0.000 0.841 49 P CB 0.998 32.745 31.700 0.077 0.000 0.788 50 G N -0.043 108.796 108.800 0.065 0.000 2.681 50 G HA2 -0.198 3.794 3.960 0.052 0.000 0.220 50 G HA3 -0.198 3.789 3.960 0.044 0.000 0.220 50 G C -2.386 172.544 174.900 0.049 0.000 1.353 50 G CA -0.714 44.417 45.100 0.052 0.000 0.872 50 G HN -0.066 8.269 8.290 0.076 0.000 0.557 51 P HA -0.069 4.374 4.420 0.039 0.000 0.263 51 P C -1.534 175.790 177.300 0.040 0.000 1.601 51 P CA 0.041 63.163 63.100 0.037 0.000 1.161 51 P CB -1.294 30.422 31.700 0.026 0.000 1.730 52 N N 3.539 122.272 118.700 0.055 0.000 3.547 52 N HA -0.076 4.695 4.740 0.052 0.000 0.203 52 N C -0.212 175.348 175.510 0.083 0.000 1.410 52 N CA 0.569 53.653 53.050 0.056 0.000 0.811 52 N CB 1.092 39.602 38.487 0.039 0.000 1.665 52 N HN -0.202 8.217 8.380 0.066 0.000 0.686 53 G N 2.868 111.741 108.800 0.121 0.000 2.740 53 G HA2 -0.313 3.820 3.960 0.288 0.000 0.250 53 G HA3 -0.313 3.718 3.960 0.118 0.000 0.250 53 G C -2.068 173.014 174.900 0.304 0.000 1.358 53 G CA -0.207 45.015 45.100 0.203 0.000 0.897 53 G HN -0.074 8.279 8.290 0.106 0.000 0.567 54 Y N -5.355 114.949 120.300 0.006 0.000 2.990 54 Y HA 0.349 4.903 4.550 0.006 0.000 0.240 54 Y C -0.915 174.978 175.900 -0.011 0.000 1.060 54 Y CA -1.959 56.145 58.100 0.006 0.000 1.167 54 Y CB -0.443 38.030 38.460 0.022 0.000 1.242 54 Y HN -0.135 8.190 8.280 0.074 0.000 0.650 55 S N 0.000 115.537 115.700 -0.271 0.000 2.498 55 S HA 0.000 4.226 4.470 -0.406 0.000 0.327 55 S CA 0.000 58.026 58.200 -0.290 0.000 1.107 55 S CB 0.000 63.054 63.200 -0.243 0.000 0.593 55 S HN 0.000 8.217 8.310 -0.156 0.000 0.517