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 2vhn_1_0 DATA FIRST_RESID 1 DATA SEQUENCE AVQQNKPTRS KRGMRRSHDA LTAVTSLSVD KTSGEKHLRH HITADGYYRG DATA SEQUENCE RKVIAK 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 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.581 177.584 -0.004 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 2 V N 1.030 120.941 119.914 -0.004 0.000 3.048 2 V HA 0.605 4.725 4.120 0.000 0.000 0.303 2 V C -0.734 175.357 176.094 -0.005 0.000 1.214 2 V CA -0.390 61.907 62.300 -0.005 0.000 0.984 2 V CB 2.062 33.883 31.823 -0.004 0.000 1.054 2 V HN 0.871 nan 8.190 nan 0.000 0.430 3 Q N 4.219 124.016 119.800 -0.005 0.000 2.397 3 Q HA 0.387 4.727 4.340 0.000 0.000 0.193 3 Q C -0.299 175.699 176.000 -0.004 0.000 1.083 3 Q CA 0.068 55.868 55.803 -0.005 0.000 1.108 3 Q CB 1.021 29.755 28.738 -0.006 0.000 1.172 3 Q HN 0.840 nan 8.270 nan 0.000 0.617 4 Q N -1.085 118.712 119.800 -0.004 0.000 2.279 4 Q HA 0.193 4.533 4.340 0.000 0.000 0.261 4 Q C -0.372 175.626 176.000 -0.004 0.000 0.796 4 Q CA 0.045 55.846 55.803 -0.004 0.000 0.971 4 Q CB 0.956 29.692 28.738 -0.003 0.000 1.179 4 Q HN 0.645 nan 8.270 nan 0.000 0.505 5 N N 0.076 118.774 118.700 -0.004 0.000 2.906 5 N HA 0.267 5.007 4.740 0.000 0.000 0.327 5 N C -1.085 174.422 175.510 -0.004 0.000 1.344 5 N CA -0.729 52.319 53.050 -0.004 0.000 0.823 5 N CB 0.603 39.088 38.487 -0.004 0.000 1.351 5 N HN -0.269 nan 8.380 nan 0.000 0.604 6 K N 1.056 121.453 120.400 -0.004 0.000 2.334 6 K HA 0.441 4.761 4.320 0.000 0.000 0.265 6 K C -2.564 174.033 176.600 -0.005 0.000 1.039 6 K CA -2.360 53.924 56.287 -0.005 0.000 0.920 6 K CB 0.281 32.779 32.500 -0.004 0.000 1.160 6 K HN 0.325 nan 8.250 nan 0.000 0.451 7 P HA -0.089 nan 4.420 nan 0.000 0.212 7 P C -0.426 176.870 177.300 -0.007 0.000 1.069 7 P CA 0.384 63.480 63.100 -0.008 0.000 1.331 7 P CB -0.342 31.352 31.700 -0.009 0.000 1.513 8 T N 1.654 116.205 114.554 -0.006 0.000 2.854 8 T HA -0.094 4.256 4.350 0.000 0.000 0.336 8 T C 1.682 176.379 174.700 -0.005 0.000 1.095 8 T CA 0.181 62.279 62.100 -0.005 0.000 1.118 8 T CB 0.498 69.364 68.868 -0.004 0.000 1.025 8 T HN 0.268 nan 8.240 nan 0.000 0.549 9 R N 1.315 121.812 120.500 -0.004 0.000 2.134 9 R HA -0.171 4.169 4.340 0.000 0.000 0.248 9 R C 2.944 179.241 176.300 -0.004 0.000 1.143 9 R CA 2.221 58.319 56.100 -0.004 0.000 0.957 9 R CB -0.802 29.497 30.300 -0.002 0.000 0.867 9 R HN 0.946 nan 8.270 nan 0.000 0.441 10 S N 0.703 116.401 115.700 -0.003 0.000 2.381 10 S HA -0.311 4.159 4.470 0.000 0.000 0.230 10 S C 1.908 176.506 174.600 -0.004 0.000 1.052 10 S CA 1.905 60.104 58.200 -0.002 0.000 1.068 10 S CB -0.289 62.910 63.200 -0.002 0.000 0.918 10 S HN 0.372 nan 8.310 nan 0.000 0.448 11 K N 0.601 120.997 120.400 -0.007 0.000 2.365 11 K HA 0.135 4.455 4.320 0.000 0.000 0.197 11 K C 2.502 179.094 176.600 -0.014 0.000 1.042 11 K CA -0.094 56.187 56.287 -0.011 0.000 0.987 11 K CB -0.098 32.395 32.500 -0.012 0.000 0.779 11 K HN 0.190 nan 8.250 nan 0.000 0.484 12 R N 0.151 120.645 120.500 -0.011 0.000 2.165 12 R HA -0.167 4.173 4.340 0.000 0.000 0.254 12 R C 1.652 177.943 176.300 -0.014 0.000 1.153 12 R CA 2.133 58.227 56.100 -0.011 0.000 0.971 12 R CB -0.471 29.825 30.300 -0.007 0.000 0.878 12 R HN 0.385 nan 8.270 nan 0.000 0.449 13 G N -1.604 107.190 108.800 -0.011 0.000 3.044 13 G HA2 0.027 3.987 3.960 0.000 0.000 0.223 13 G HA3 0.027 3.987 3.960 0.000 0.000 0.223 13 G C 1.208 176.099 174.900 -0.015 0.000 1.123 13 G CA -0.345 44.749 45.100 -0.009 0.000 0.765 13 G HN 0.184 nan 8.290 nan 0.000 0.546 14 M N 0.197 119.784 119.600 -0.021 0.000 2.686 14 M HA 0.153 4.633 4.480 0.000 0.000 0.246 14 M C 2.398 178.653 176.300 -0.075 0.000 1.096 14 M CA 0.431 55.712 55.300 -0.030 0.000 1.076 14 M CB 0.211 32.800 32.600 -0.019 0.000 1.504 14 M HN 0.071 nan 8.290 nan 0.000 0.524 15 R N 0.405 120.857 120.500 -0.078 0.000 2.087 15 R HA 0.042 4.382 4.340 0.000 0.000 0.216 15 R C 1.863 178.087 176.300 -0.127 0.000 1.114 15 R CA 1.203 57.229 56.100 -0.124 0.000 1.002 15 R CB -0.349 29.902 30.300 -0.082 0.000 0.903 15 R HN 0.077 nan 8.270 nan 0.000 0.445 16 R N 1.391 121.856 120.500 -0.058 0.000 2.200 16 R HA -0.029 4.311 4.340 0.000 0.000 0.234 16 R C 1.944 178.249 176.300 0.008 0.000 1.127 16 R CA 1.233 57.319 56.100 -0.024 0.000 0.989 16 R CB -1.065 29.231 30.300 -0.007 0.000 0.869 16 R HN 0.322 nan 8.270 nan 0.000 0.459 17 S N 0.182 115.888 115.700 0.010 0.000 2.411 17 S HA -0.255 4.215 4.470 0.000 0.000 0.293 17 S C 0.080 174.843 174.600 0.272 0.000 1.146 17 S CA 1.853 60.131 58.200 0.131 0.000 1.337 17 S CB -0.554 62.725 63.200 0.132 0.000 1.258 17 S HN 0.570 nan 8.310 nan 0.000 0.453 18 H N 1.468 120.537 119.070 -0.002 0.000 2.800 18 H HA 0.708 5.264 4.556 0.000 0.000 0.291 18 H C 0.382 175.709 175.328 -0.002 0.000 1.076 18 H CA -0.045 56.002 56.048 -0.002 0.000 1.452 18 H CB 0.652 30.412 29.762 -0.002 0.000 1.461 18 H HN 0.459 nan 8.280 nan 0.000 0.488 19 D N 0.424 120.893 120.400 0.115 0.000 5.084 19 D HA 0.463 5.103 4.640 0.000 0.000 0.336 19 D C 0.521 176.843 176.300 0.037 0.000 1.840 19 D CA 1.117 55.153 54.000 0.061 0.000 0.994 19 D CB -0.205 40.618 40.800 0.039 0.000 1.589 19 D HN 0.563 nan 8.370 nan 0.000 0.701 20 A N -1.370 121.464 122.820 0.025 0.000 5.135 20 A HA -0.003 4.317 4.320 0.000 0.000 0.292 20 A C -0.525 177.065 177.584 0.010 0.000 2.079 20 A CA 1.587 53.633 52.037 0.015 0.000 0.716 20 A CB -1.626 17.383 19.000 0.015 0.000 1.208 20 A HN 0.789 nan 8.150 nan 0.000 0.351 21 L N -3.688 117.539 121.223 0.007 0.000 2.459 21 L HA 0.847 5.187 4.340 0.000 0.000 0.238 21 L C 1.036 177.907 176.870 0.001 0.000 1.152 21 L CA 0.428 55.270 54.840 0.003 0.000 1.091 21 L CB 0.897 42.958 42.059 0.003 0.000 1.596 21 L HN 1.104 nan 8.230 nan 0.000 0.422 22 T N -1.648 112.906 114.554 0.000 0.000 3.050 22 T HA 0.454 4.804 4.350 0.000 0.000 0.113 22 T C -0.652 174.049 174.700 0.000 0.000 0.760 22 T CA 0.126 62.225 62.100 -0.001 0.000 0.663 22 T CB -0.468 68.399 68.868 -0.003 0.000 1.815 22 T HN 0.806 nan 8.240 nan 0.000 0.289 23 A N 1.610 124.431 122.820 0.001 0.000 2.219 23 A HA -0.050 4.270 4.320 0.000 0.000 0.315 23 A C 1.014 178.602 177.584 0.006 0.000 0.856 23 A CA 0.532 52.572 52.037 0.005 0.000 1.357 23 A CB -0.562 18.442 19.000 0.008 0.000 0.666 23 A HN 0.834 nan 8.150 nan 0.000 0.278 24 V N 3.351 123.270 119.914 0.008 0.000 3.513 24 V HA 0.008 4.128 4.120 0.000 0.000 0.311 24 V C 1.597 177.698 176.094 0.011 0.000 1.218 24 V CA 1.112 63.417 62.300 0.008 0.000 1.266 24 V CB -1.842 29.987 31.823 0.009 0.000 1.074 24 V HN 1.480 nan 8.190 nan 0.000 0.421 25 T N 0.399 114.960 114.554 0.012 0.000 3.453 25 T HA -0.231 4.119 4.350 0.000 0.000 0.390 25 T C 0.669 175.379 174.700 0.017 0.000 0.768 25 T CA 1.189 63.297 62.100 0.014 0.000 1.922 25 T CB -0.730 68.144 68.868 0.010 0.000 1.745 25 T HN 0.733 nan 8.240 nan 0.000 0.649 26 S N 0.630 116.343 115.700 0.021 0.000 3.012 26 S HA 0.722 5.192 4.470 0.000 0.000 0.254 26 S C 0.017 174.637 174.600 0.034 0.000 1.030 26 S CA -1.006 57.209 58.200 0.025 0.000 1.053 26 S CB 0.366 63.580 63.200 0.023 0.000 1.286 26 S HN 0.358 nan 8.310 nan 0.000 0.633 27 L N 2.237 123.483 121.223 0.039 0.000 2.516 27 L HA 0.240 4.580 4.340 0.000 0.000 0.288 27 L C -0.300 176.603 176.870 0.056 0.000 1.246 27 L CA 1.264 56.133 54.840 0.048 0.000 0.844 27 L CB -0.031 42.060 42.059 0.054 0.000 1.106 27 L HN 0.638 nan 8.230 nan 0.000 0.509 28 S N 0.588 116.322 115.700 0.057 0.000 2.581 28 S HA 0.546 5.016 4.470 0.000 0.000 0.306 28 S C -1.018 173.608 174.600 0.044 0.000 1.080 28 S CA -0.616 57.613 58.200 0.050 0.000 0.925 28 S CB 1.277 64.495 63.200 0.030 0.000 1.128 28 S HN 0.479 nan 8.310 nan 0.000 0.451 29 V N 2.076 122.019 119.914 0.049 0.000 3.221 29 V HA 0.005 4.125 4.120 0.000 0.000 0.466 29 V C -1.232 174.857 176.094 -0.009 0.000 0.688 29 V CA 0.681 62.992 62.300 0.019 0.000 1.995 29 V CB 0.466 32.296 31.823 0.011 0.000 2.455 29 V HN 1.229 nan 8.190 nan 0.000 0.494 30 D N -1.079 119.299 120.400 -0.037 0.000 3.042 30 D HA 0.091 4.731 4.640 0.000 0.000 0.512 30 D C 0.142 176.414 176.300 -0.046 0.000 0.886 30 D CA 0.362 54.331 54.000 -0.052 0.000 1.043 30 D CB -0.347 40.396 40.800 -0.095 0.000 1.677 30 D HN 0.726 nan 8.370 nan 0.000 0.301 31 K N -0.712 119.666 120.400 -0.037 0.000 2.353 31 K HA 0.064 4.384 4.320 0.000 0.000 0.168 31 K C 0.215 176.790 176.600 -0.040 0.000 1.921 31 K CA 0.484 56.764 56.287 -0.013 0.000 1.081 31 K CB 1.633 34.170 32.500 0.062 0.000 1.821 31 K HN 0.096 nan 8.250 nan 0.000 0.527 32 T N -1.005 113.512 114.554 -0.062 0.000 2.847 32 T HA 0.211 4.561 4.350 0.000 0.000 0.279 32 T C 1.137 175.830 174.700 -0.011 0.000 0.984 32 T CA -0.110 61.965 62.100 -0.040 0.000 0.988 32 T CB 1.498 70.382 68.868 0.027 0.000 1.040 32 T HN -0.015 nan 8.240 nan 0.000 0.528 33 S N 0.674 116.372 115.700 -0.002 0.000 2.414 33 S HA 0.250 4.720 4.470 0.000 0.000 0.227 33 S C 1.330 175.931 174.600 0.002 0.000 1.022 33 S CA 0.815 59.015 58.200 -0.001 0.000 0.958 33 S CB 0.013 63.213 63.200 -0.000 0.000 0.797 33 S HN 1.100 nan 8.310 nan 0.000 0.493 34 G N 0.256 109.058 108.800 0.004 0.000 4.806 34 G HA2 0.102 4.062 3.960 0.000 0.000 0.222 34 G HA3 0.102 4.062 3.960 0.000 0.000 0.222 34 G C 0.102 175.002 174.900 0.000 0.000 0.789 34 G CA -0.369 44.734 45.100 0.005 0.000 1.154 34 G HN 0.090 nan 8.290 nan 0.000 0.693 35 E N 0.923 121.119 120.200 -0.006 0.000 3.122 35 E HA 0.256 4.606 4.350 0.000 0.000 0.367 35 E C 0.692 177.257 176.600 -0.057 0.000 0.496 35 E CA 0.037 56.408 56.400 -0.048 0.000 1.980 35 E CB -0.267 29.378 29.700 -0.092 0.000 2.034 35 E HN 0.304 nan 8.360 nan 0.000 0.508 36 K N 1.640 121.973 120.400 -0.111 0.000 6.419 36 K HA -0.180 4.140 4.320 0.000 0.000 0.697 36 K C -0.368 176.210 176.600 -0.036 0.000 2.234 36 K CA 0.015 56.260 56.287 -0.070 0.000 1.630 36 K CB -0.307 32.229 32.500 0.060 0.000 1.843 36 K HN 0.319 nan 8.250 nan 0.000 0.295 37 H N 2.903 121.996 119.070 0.037 0.000 2.385 37 H HA -0.072 4.484 4.556 0.000 0.000 0.377 37 H C 1.350 176.706 175.328 0.048 0.000 1.985 37 H CA 0.327 56.398 56.048 0.038 0.000 1.423 37 H CB 0.286 30.082 29.762 0.056 0.000 1.590 37 H HN 0.508 nan 8.280 nan 0.000 0.547 38 L N -0.353 120.977 121.223 0.179 0.000 2.395 38 L HA -0.027 4.313 4.340 0.000 0.000 0.218 38 L C 1.872 178.784 176.870 0.070 0.000 1.130 38 L CA 1.452 56.349 54.840 0.094 0.000 0.826 38 L CB -0.142 41.949 42.059 0.053 0.000 0.941 38 L HN 0.355 nan 8.230 nan 0.000 0.451 39 R N -3.048 117.510 120.500 0.096 0.000 2.444 39 R HA 0.209 4.549 4.340 0.000 0.000 0.201 39 R C 0.707 177.038 176.300 0.051 0.000 0.861 39 R CA 0.071 56.182 56.100 0.018 0.000 1.034 39 R CB 0.054 30.354 30.300 -0.001 0.000 1.347 39 R HN 0.232 nan 8.270 nan 0.000 0.659 40 H N -0.605 118.540 119.070 0.126 0.000 2.530 40 H HA 0.158 4.714 4.556 0.000 0.000 0.342 40 H C -0.260 175.187 175.328 0.198 0.000 1.312 40 H CA -0.488 55.670 56.048 0.183 0.000 1.376 40 H CB 0.860 30.747 29.762 0.207 0.000 1.692 40 H HN 0.106 nan 8.280 nan 0.000 0.622 41 H N 0.643 119.314 119.070 -0.664 0.000 2.023 41 H HA 0.055 4.611 4.556 -0.000 0.000 0.345 41 H C -0.216 175.179 175.328 0.112 0.000 2.037 41 H CA 0.218 56.129 56.048 -0.227 0.000 1.367 41 H CB 0.069 29.605 29.762 -0.376 0.000 1.630 41 H HN 0.407 nan 8.280 nan 0.000 0.505 42 I N 1.916 121.531 120.570 -1.592 0.000 2.337 42 I HA 0.136 4.306 4.170 0.000 0.000 0.291 42 I C 0.023 175.921 176.117 -0.365 0.000 1.046 42 I CA -0.039 60.631 61.300 -1.051 0.000 1.324 42 I CB 0.089 37.571 38.000 -0.863 0.000 1.409 42 I HN 0.733 nan 8.210 nan 0.000 0.494 43 T N 4.729 119.195 114.554 -0.147 0.000 2.928 43 T HA 0.462 4.812 4.350 0.000 0.000 0.305 43 T C 1.088 175.782 174.700 -0.011 0.000 1.035 43 T CA 0.064 62.071 62.100 -0.154 0.000 1.145 43 T CB 0.984 69.712 68.868 -0.233 0.000 0.963 43 T HN 1.738 nan 8.240 nan 0.000 0.545 44 A N 2.286 125.132 122.820 0.045 0.000 3.907 44 A HA -0.166 4.154 4.320 0.000 0.000 0.257 44 A C 0.998 178.640 177.584 0.097 0.000 0.945 44 A CA 0.999 53.075 52.037 0.066 0.000 1.394 44 A CB -2.154 16.864 19.000 0.030 0.000 1.011 44 A HN 0.797 nan 8.150 nan 0.000 0.829 45 D N -0.530 119.953 120.400 0.140 0.000 2.643 45 D HA 0.474 5.114 4.640 0.000 0.000 0.244 45 D C 0.841 177.261 176.300 0.199 0.000 1.257 45 D CA 1.609 55.698 54.000 0.150 0.000 0.831 45 D CB 0.098 40.969 40.800 0.118 0.000 1.043 45 D HN 1.182 nan 8.370 nan 0.000 0.488 46 G N 0.283 109.140 108.800 0.094 0.000 2.579 46 G HA2 0.222 4.182 3.960 0.000 0.000 0.080 46 G HA3 0.222 4.182 3.960 0.000 0.000 0.080 46 G C -1.774 172.979 174.900 -0.245 0.000 1.040 46 G CA -0.399 44.323 45.100 -0.630 0.000 1.118 46 G HN 0.134 nan 8.290 nan 0.000 0.485 47 Y N -2.915 117.276 120.300 -0.182 0.000 2.717 47 Y HA 0.603 5.153 4.550 -0.000 0.000 0.345 47 Y C 0.268 176.017 175.900 -0.252 0.000 1.187 47 Y CA -0.871 57.160 58.100 -0.115 0.000 1.128 47 Y CB -0.020 38.375 38.460 -0.110 0.000 1.360 47 Y HN 0.938 nan 8.280 nan 0.000 0.467 48 Y N 2.048 122.262 120.300 -0.144 0.000 2.181 48 Y HA 0.056 4.606 4.550 0.000 0.000 0.253 48 Y C 2.016 177.924 175.900 0.014 0.000 1.066 48 Y CA 2.270 60.279 58.100 -0.153 0.000 1.060 48 Y CB -0.261 38.141 38.460 -0.097 0.000 1.002 48 Y HN 0.780 nan 8.280 nan 0.000 0.475 49 R N -0.009 119.884 120.500 -1.012 0.000 1.950 49 R HA 0.241 4.581 4.340 0.000 0.000 0.200 49 R C 1.134 177.264 176.300 -0.283 0.000 1.476 49 R CA 0.534 56.130 56.100 -0.840 0.000 1.145 49 R CB -0.746 29.134 30.300 -0.698 0.000 0.942 49 R HN 0.549 nan 8.270 nan 0.000 0.484 50 G N 0.753 109.431 108.800 -0.202 0.000 2.653 50 G HA2 0.113 4.073 3.960 0.000 0.000 0.265 50 G HA3 0.113 4.073 3.960 0.000 0.000 0.265 50 G C -0.137 174.567 174.900 -0.326 0.000 1.237 50 G CA -0.422 44.539 45.100 -0.230 0.000 0.946 50 G HN 0.261 nan 8.290 nan 0.000 0.522 51 R N -0.578 119.604 120.500 -0.530 0.000 3.141 51 R HA 0.338 4.678 4.340 0.000 0.000 0.244 51 R C -0.080 176.138 176.300 -0.137 0.000 1.161 51 R CA 0.031 55.692 56.100 -0.732 0.000 1.091 51 R CB 0.207 30.114 30.300 -0.656 0.000 0.957 51 R HN 0.519 nan 8.270 nan 0.000 0.512 52 K N -0.182 120.222 120.400 0.007 0.000 2.609 52 K HA -0.034 4.286 4.320 0.000 0.000 0.261 52 K C 0.327 177.004 176.600 0.128 0.000 0.945 52 K CA 0.235 56.591 56.287 0.116 0.000 0.898 52 K CB 0.588 33.220 32.500 0.219 0.000 1.349 52 K HN 0.410 nan 8.250 nan 0.000 0.420 53 V N 4.206 124.172 119.914 0.086 0.000 2.541 53 V HA -0.327 3.793 4.120 0.000 0.000 0.197 53 V C 0.640 176.781 176.094 0.079 0.000 0.970 53 V CA 2.688 65.030 62.300 0.071 0.000 1.112 53 V CB -0.409 31.455 31.823 0.069 0.000 1.055 53 V HN 0.685 nan 8.190 nan 0.000 0.484 54 I N 0.345 120.978 120.570 0.106 0.000 2.441 54 I HA 0.680 4.850 4.170 0.000 0.000 0.295 54 I C 0.020 176.227 176.117 0.151 0.000 0.994 54 I CA 0.125 61.487 61.300 0.104 0.000 1.144 54 I CB 1.508 39.554 38.000 0.076 0.000 1.314 54 I HN 0.608 nan 8.210 nan 0.000 0.445 55 A N 5.871 128.777 122.820 0.144 0.000 2.354 55 A HA 0.637 4.957 4.320 0.000 0.000 0.321 55 A C -0.151 177.485 177.584 0.087 0.000 1.125 55 A CA -0.532 51.611 52.037 0.176 0.000 0.799 55 A CB 1.446 20.624 19.000 0.296 0.000 1.293 55 A HN 0.804 nan 8.150 nan 0.000 0.452 56 K N 0.000 120.423 120.400 0.039 0.000 0.000 56 K HA 0.000 4.320 4.320 0.000 0.000 0.000 56 K CA 0.000 56.300 56.287 0.022 0.000 0.000 56 K CB 0.000 32.516 32.500 0.027 0.000 0.000 56 K HN 0.000 nan 8.250 nan 0.000 0.000