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 2r33_1_B DATA FIRST_RESID 17 DATA SEQUENCE PccDScVcTK SIPPQcHcTN IRLNScHSGc KScLcTFSIP GScRcLDIAN DATA SEQUENCE FcYKPcK 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 17 P HA 0.000 nan 4.420 nan 0.000 0.216 17 P C 0.000 177.120 177.300 -0.300 0.000 1.155 17 P CA 0.000 62.840 63.100 -0.433 0.000 0.800 17 P CB 0.000 31.154 31.700 -0.909 0.000 0.726 18 c N -0.881 117.638 118.600 -0.136 0.000 3.080 18 c HA 0.957 5.527 4.570 -0.000 0.000 0.307 18 c C -0.582 173.537 174.090 0.049 0.000 1.311 18 c CA -1.089 55.246 56.329 0.010 0.000 1.533 18 c CB 1.676 44.189 42.510 0.005 0.000 1.970 18 c HN 1.010 nan 8.230 nan 0.000 0.467 19 c N 2.281 120.930 118.600 0.082 0.000 2.705 19 c HA 0.495 5.064 4.570 -0.000 0.000 0.369 19 c C 0.742 174.852 174.090 0.033 0.000 1.069 19 c CA -0.128 56.236 56.329 0.059 0.000 1.260 19 c CB 0.524 43.084 42.510 0.084 0.000 1.764 19 c HN 1.022 nan 8.230 nan 0.000 0.469 20 D N 1.675 122.083 120.400 0.013 0.000 2.149 20 D HA 0.020 4.659 4.640 -0.000 0.000 0.201 20 D C 0.666 176.962 176.300 -0.007 0.000 0.972 20 D CA 1.297 55.300 54.000 0.005 0.000 0.835 20 D CB 0.294 41.095 40.800 0.001 0.000 0.966 20 D HN 0.602 nan 8.370 nan 0.000 0.476 21 S N 0.052 115.738 115.700 -0.022 0.000 2.259 21 S HA 0.237 4.706 4.470 -0.000 0.000 0.181 21 S C -0.513 174.033 174.600 -0.091 0.000 1.589 21 S CA -0.807 57.365 58.200 -0.047 0.000 1.234 21 S CB 1.289 64.460 63.200 -0.047 0.000 1.119 21 S HN 0.196 nan 8.310 nan 0.000 0.458 22 c N 4.091 122.641 118.600 -0.084 0.000 2.373 22 c HA 0.638 5.208 4.570 -0.000 0.000 0.354 22 c C 0.162 174.157 174.090 -0.158 0.000 1.249 22 c CA -0.044 56.208 56.329 -0.129 0.000 1.784 22 c CB -1.298 41.170 42.510 -0.070 0.000 2.408 22 c HN 0.615 nan 8.230 nan 0.000 0.542 23 V N 7.069 126.814 119.914 -0.282 0.000 2.417 23 V HA 0.451 4.571 4.120 -0.000 0.000 0.291 23 V C 0.183 176.208 176.094 -0.114 0.000 1.024 23 V CA -0.377 61.801 62.300 -0.204 0.000 0.861 23 V CB 0.994 32.685 31.823 -0.220 0.000 0.985 23 V HN 1.032 nan 8.190 nan 0.000 0.436 24 c N 2.977 121.561 118.600 -0.027 0.000 2.529 24 c HA 0.744 5.314 4.570 -0.000 0.000 0.329 24 c C 0.926 175.037 174.090 0.036 0.000 1.194 24 c CA -0.702 55.638 56.329 0.018 0.000 1.779 24 c CB 1.662 44.172 42.510 -0.001 0.000 2.322 24 c HN 0.966 nan 8.230 nan 0.000 0.500 25 T N -0.750 113.829 114.554 0.042 0.000 2.868 25 T HA 0.242 4.591 4.350 -0.000 0.000 0.292 25 T C -0.315 174.396 174.700 0.017 0.000 1.028 25 T CA -0.425 61.693 62.100 0.030 0.000 1.059 25 T CB 0.492 69.373 68.868 0.022 0.000 0.991 25 T HN 0.689 nan 8.240 nan 0.000 0.531 26 K N 2.025 122.433 120.400 0.013 0.000 2.180 26 K HA 0.371 4.691 4.320 -0.000 0.000 0.250 26 K C -0.331 176.273 176.600 0.008 0.000 1.135 26 K CA -0.287 56.005 56.287 0.010 0.000 1.037 26 K CB -0.399 32.106 32.500 0.008 0.000 1.624 26 K HN 0.899 nan 8.250 nan 0.000 0.382 27 S N 2.182 117.887 115.700 0.008 0.000 2.671 27 S HA 0.422 4.891 4.470 -0.000 0.000 0.270 27 S C -1.398 173.206 174.600 0.008 0.000 1.166 27 S CA -1.091 57.113 58.200 0.007 0.000 0.868 27 S CB 0.691 63.894 63.200 0.005 0.000 1.190 27 S HN 0.381 nan 8.310 nan 0.000 0.494 28 I N 2.115 122.689 120.570 0.006 0.000 2.466 28 I HA 0.672 4.842 4.170 -0.000 0.000 0.289 28 I C -2.437 173.684 176.117 0.006 0.000 1.026 28 I CA -1.855 59.450 61.300 0.008 0.000 1.078 28 I CB 1.977 39.981 38.000 0.007 0.000 1.249 28 I HN 0.826 nan 8.210 nan 0.000 0.429 29 P HA 0.436 nan 4.420 nan 0.000 0.276 29 P C -2.833 174.474 177.300 0.012 0.000 1.252 29 P CA -1.455 61.653 63.100 0.013 0.000 0.802 29 P CB -0.078 31.632 31.700 0.017 0.000 1.035 30 P HA 0.089 nan 4.420 nan 0.000 0.268 30 P C -0.565 176.738 177.300 0.006 0.000 1.204 30 P CA 0.312 63.420 63.100 0.014 0.000 0.768 30 P CB 0.480 32.193 31.700 0.021 0.000 0.842 31 Q N 2.120 121.923 119.800 0.005 0.000 2.341 31 Q HA 0.415 4.755 4.340 -0.000 0.000 0.268 31 Q C -0.831 175.185 176.000 0.026 0.000 1.013 31 Q CA -0.196 55.607 55.803 -0.000 0.000 0.798 31 Q CB 1.775 30.511 28.738 -0.003 0.000 1.253 31 Q HN 0.484 nan 8.270 nan 0.000 0.457 32 c N 3.124 121.723 118.600 -0.001 0.000 2.634 32 c HA 0.767 5.337 4.570 -0.000 0.000 0.313 32 c C -0.380 173.751 174.090 0.068 0.000 1.198 32 c CA -0.730 55.608 56.329 0.015 0.000 1.605 32 c CB 1.538 43.985 42.510 -0.104 0.000 2.196 32 c HN 0.938 nan 8.230 nan 0.000 0.486 33 H N -0.733 118.286 119.070 -0.085 0.000 3.016 33 H HA 0.539 5.094 4.556 -0.001 0.000 0.362 33 H C -1.448 173.858 175.328 -0.037 0.000 1.233 33 H CA -0.820 55.188 56.048 -0.068 0.000 1.124 33 H CB 0.871 30.604 29.762 -0.048 0.000 1.850 33 H HN 0.727 nan 8.280 nan 0.000 0.549 34 c N 3.031 121.603 118.600 -0.048 0.000 2.347 34 c HA 0.334 4.904 4.570 -0.000 0.000 0.353 34 c C 1.840 175.904 174.090 -0.044 0.000 1.273 34 c CA 0.532 56.815 56.329 -0.077 0.000 1.861 34 c CB -0.533 41.984 42.510 0.011 0.000 2.420 34 c HN 0.921 nan 8.230 nan 0.000 0.542 35 T N 1.775 116.274 114.554 -0.092 0.000 3.086 35 T HA 0.119 4.469 4.350 -0.000 0.000 0.250 35 T C 0.457 175.154 174.700 -0.006 0.000 1.074 35 T CA -0.076 62.010 62.100 -0.023 0.000 0.988 35 T CB -0.681 68.161 68.868 -0.043 0.000 0.988 35 T HN 0.825 nan 8.240 nan 0.000 0.530 36 N N 1.615 120.309 118.700 -0.010 0.000 2.353 36 N HA 0.104 4.843 4.740 -0.000 0.000 0.248 36 N C -0.662 174.852 175.510 0.006 0.000 1.240 36 N CA -0.305 52.744 53.050 -0.002 0.000 0.862 36 N CB 0.370 38.857 38.487 -0.000 0.000 1.086 36 N HN 0.185 nan 8.380 nan 0.000 0.453 37 I N 2.685 123.258 120.570 0.004 0.000 2.304 37 I HA 0.224 4.393 4.170 -0.000 0.000 0.291 37 I C 0.571 176.690 176.117 0.003 0.000 1.018 37 I CA -0.097 61.206 61.300 0.006 0.000 1.260 37 I CB 0.812 38.816 38.000 0.006 0.000 1.390 37 I HN 0.403 nan 8.210 nan 0.000 0.475 38 R N 5.560 126.062 120.500 0.003 0.000 2.540 38 R HA 0.621 4.960 4.340 -0.000 0.000 0.287 38 R C -0.645 175.656 176.300 0.000 0.000 0.980 38 R CA -0.835 55.265 56.100 0.000 0.000 0.966 38 R CB 1.829 32.128 30.300 -0.002 0.000 1.106 38 R HN 0.460 nan 8.270 nan 0.000 0.480 39 L N 3.394 124.617 121.223 -0.001 0.000 2.319 39 L HA 0.107 4.447 4.340 -0.000 0.000 0.280 39 L C 0.907 177.777 176.870 -0.001 0.000 1.099 39 L CA -0.071 54.768 54.840 -0.000 0.000 0.828 39 L CB 0.556 42.615 42.059 -0.001 0.000 1.150 39 L HN 0.878 nan 8.230 nan 0.000 0.442 40 N N 0.648 119.348 118.700 -0.000 0.000 2.927 40 N HA -0.222 4.518 4.740 -0.000 0.000 0.220 40 N C 0.017 175.527 175.510 -0.001 0.000 0.845 40 N CA 1.777 54.827 53.050 -0.000 0.000 1.089 40 N CB -0.386 38.100 38.487 -0.001 0.000 0.994 40 N HN 0.853 nan 8.380 nan 0.000 0.616 41 S N -1.608 114.091 115.700 -0.001 0.000 2.565 41 S HA 0.547 5.017 4.470 -0.000 0.000 0.274 41 S C -0.212 174.386 174.600 -0.003 0.000 1.144 41 S CA -0.707 57.492 58.200 -0.002 0.000 0.849 41 S CB 2.024 65.222 63.200 -0.003 0.000 1.103 41 S HN 0.226 nan 8.310 nan 0.000 0.455 42 c N 2.452 121.051 118.600 -0.002 0.000 2.580 42 c HA 0.763 5.332 4.570 -0.000 0.000 0.371 42 c C 2.064 176.148 174.090 -0.010 0.000 1.308 42 c CA 0.603 56.930 56.329 -0.003 0.000 2.428 42 c CB -0.859 41.652 42.510 0.002 0.000 2.529 42 c HN 1.172 nan 8.230 nan 0.000 0.657 43 H N 0.232 119.291 119.070 -0.017 0.000 2.801 43 H HA 0.167 4.723 4.556 -0.000 0.000 0.377 43 H C 1.518 176.826 175.328 -0.033 0.000 1.304 43 H CA 0.747 56.776 56.048 -0.031 0.000 1.451 43 H CB -0.017 29.713 29.762 -0.052 0.000 1.474 43 H HN 0.789 nan 8.280 nan 0.000 0.620 44 S N -0.039 115.636 115.700 -0.042 0.000 2.370 44 S HA -0.105 4.365 4.470 -0.000 0.000 0.226 44 S C 2.488 177.065 174.600 -0.038 0.000 1.033 44 S CA 1.693 59.871 58.200 -0.037 0.000 1.011 44 S CB -0.733 62.441 63.200 -0.043 0.000 0.852 44 S HN 1.068 nan 8.310 nan 0.000 0.457 45 G N -0.660 108.101 108.800 -0.066 0.000 2.920 45 G HA2 0.036 3.996 3.960 -0.000 0.000 0.208 45 G HA3 0.036 3.996 3.960 -0.000 0.000 0.208 45 G C 0.347 175.245 174.900 -0.003 0.000 1.159 45 G CA -0.008 45.060 45.100 -0.053 0.000 0.784 45 G HN 0.547 nan 8.290 nan 0.000 0.535 46 c N 0.610 119.208 118.600 -0.004 0.000 2.514 46 c HA 0.500 5.069 4.570 -0.000 0.000 0.392 46 c C 1.822 175.924 174.090 0.020 0.000 1.294 46 c CA -0.537 55.803 56.329 0.018 0.000 1.957 46 c CB 0.933 43.450 42.510 0.010 0.000 2.541 46 c HN 0.533 nan 8.230 nan 0.000 0.569 47 K N 2.254 122.670 120.400 0.027 0.000 2.141 47 K HA 0.125 4.445 4.320 -0.000 0.000 0.202 47 K C 0.381 176.990 176.600 0.015 0.000 1.045 47 K CA 0.707 57.007 56.287 0.021 0.000 0.971 47 K CB 0.163 32.678 32.500 0.025 0.000 0.795 47 K HN 0.681 nan 8.250 nan 0.000 0.459 48 S N 0.286 115.995 115.700 0.015 0.000 2.530 48 S HA 0.292 4.761 4.470 -0.000 0.000 0.322 48 S C -1.191 173.416 174.600 0.011 0.000 1.085 48 S CA -0.887 57.319 58.200 0.010 0.000 1.096 48 S CB 1.504 64.707 63.200 0.006 0.000 0.988 48 S HN 0.318 nan 8.310 nan 0.000 0.466 49 c N 5.323 123.928 118.600 0.009 0.000 2.379 49 c HA 0.739 5.309 4.570 -0.000 0.000 0.323 49 c C -0.427 173.667 174.090 0.007 0.000 1.262 49 c CA -0.750 55.585 56.329 0.009 0.000 1.581 49 c CB -0.363 42.151 42.510 0.007 0.000 2.221 49 c HN 0.953 nan 8.230 nan 0.000 0.497 50 L N 6.782 128.009 121.223 0.008 0.000 2.319 50 L HA 0.635 4.975 4.340 -0.000 0.000 0.281 50 L C -0.842 176.032 176.870 0.007 0.000 1.005 50 L CA -0.050 54.793 54.840 0.006 0.000 0.828 50 L CB 0.613 42.676 42.059 0.005 0.000 1.227 50 L HN 0.781 nan 8.230 nan 0.000 0.415 51 c N 2.610 121.212 118.600 0.005 0.000 2.351 51 c HA 0.607 5.177 4.570 -0.000 0.000 0.326 51 c C 0.419 174.511 174.090 0.003 0.000 1.272 51 c CA -0.448 55.884 56.329 0.004 0.000 1.650 51 c CB 1.186 43.698 42.510 0.003 0.000 2.257 51 c HN 0.753 nan 8.230 nan 0.000 0.505 52 T N 3.260 117.816 114.554 0.004 0.000 2.795 52 T HA 0.697 5.047 4.350 -0.000 0.000 0.282 52 T C 0.287 174.988 174.700 0.002 0.000 0.980 52 T CA 0.889 62.990 62.100 0.003 0.000 1.012 52 T CB 0.231 69.101 68.868 0.004 0.000 0.936 52 T HN 1.444 nan 8.240 nan 0.000 0.457 53 F N 0.018 119.969 119.950 0.002 0.000 2.183 53 F HA 0.028 4.555 4.527 -0.000 0.000 0.318 53 F C 0.682 176.482 175.800 0.001 0.000 0.131 53 F CA -0.826 57.175 58.000 0.001 0.000 0.912 53 F CB -1.992 37.009 39.000 0.001 0.000 4.135 53 F HN 1.175 nan 8.300 nan 0.000 0.137 54 S N 0.003 115.703 115.700 0.001 0.000 2.766 54 S HA 0.972 5.441 4.470 -0.000 0.000 0.307 54 S C 0.874 175.474 174.600 0.001 0.000 1.121 54 S CA 0.173 58.373 58.200 0.001 0.000 0.980 54 S CB 0.796 63.996 63.200 0.000 0.000 1.159 54 S HN 2.712 nan 8.310 nan 0.000 0.546 55 I N 1.225 121.795 120.570 0.000 0.000 3.431 55 I HA 0.104 4.274 4.170 -0.000 0.000 0.303 55 I C -0.843 175.274 176.117 0.000 0.000 1.138 55 I CA -0.460 60.840 61.300 0.000 0.000 1.939 55 I CB -1.858 36.142 38.000 -0.000 0.000 1.175 55 I HN 0.703 nan 8.210 nan 0.000 0.415 56 P HA 0.300 nan 4.420 nan 0.000 0.250 56 P C 0.462 177.762 177.300 0.001 0.000 1.198 56 P CA 0.781 63.881 63.100 0.000 0.000 1.118 56 P CB -0.207 31.493 31.700 0.000 0.000 1.208 57 G N 2.185 110.985 108.800 0.001 0.000 2.569 57 G HA2 0.261 4.221 3.960 -0.000 0.000 0.249 57 G HA3 0.261 4.221 3.960 -0.000 0.000 0.249 57 G C -0.373 174.528 174.900 0.002 0.000 1.216 57 G CA -0.497 44.603 45.100 0.001 0.000 0.845 57 G HN 0.448 nan 8.290 nan 0.000 0.568 58 S N -0.089 115.613 115.700 0.003 0.000 2.434 58 S HA 0.301 4.771 4.470 -0.000 0.000 0.318 58 S C -0.108 174.495 174.600 0.005 0.000 1.062 58 S CA -0.524 57.678 58.200 0.004 0.000 1.116 58 S CB 0.260 63.462 63.200 0.005 0.000 0.977 58 S HN 0.623 nan 8.310 nan 0.000 0.480 59 c N 3.624 122.227 118.600 0.005 0.000 2.350 59 c HA 0.636 5.206 4.570 -0.000 0.000 0.348 59 c C 0.731 174.827 174.090 0.010 0.000 1.260 59 c CA -0.899 55.434 56.329 0.007 0.000 1.966 59 c CB 0.026 42.538 42.510 0.004 0.000 2.380 59 c HN 0.761 nan 8.230 nan 0.000 0.535 60 R N 1.203 121.712 120.500 0.014 0.000 2.628 60 R HA 0.511 4.851 4.340 -0.000 0.000 0.288 60 R C -1.148 175.167 176.300 0.026 0.000 0.980 60 R CA -0.343 55.770 56.100 0.023 0.000 0.891 60 R CB 1.419 31.736 30.300 0.029 0.000 1.188 60 R HN 0.890 nan 8.270 nan 0.000 0.450 61 c N 5.904 124.524 118.600 0.033 0.000 2.415 61 c HA 0.299 4.868 4.570 -0.000 0.000 0.369 61 c C 1.574 175.693 174.090 0.048 0.000 1.279 61 c CA -0.514 55.836 56.329 0.035 0.000 1.886 61 c CB -0.629 41.903 42.510 0.037 0.000 2.468 61 c HN 0.906 nan 8.230 nan 0.000 0.553 62 L N 3.194 124.436 121.223 0.031 0.000 2.446 62 L HA 0.125 4.465 4.340 -0.000 0.000 0.219 62 L C 0.757 177.637 176.870 0.016 0.000 1.116 62 L CA 0.126 54.978 54.840 0.020 0.000 0.844 62 L CB -0.627 41.430 42.059 -0.002 0.000 0.970 62 L HN 0.611 nan 8.230 nan 0.000 0.457 63 D N 1.926 122.340 120.400 0.024 0.000 2.752 63 D HA 0.025 4.665 4.640 -0.000 0.000 0.225 63 D C -0.069 176.235 176.300 0.006 0.000 1.104 63 D CA 1.161 55.170 54.000 0.015 0.000 0.832 63 D CB 0.636 41.453 40.800 0.030 0.000 1.161 63 D HN 0.079 nan 8.370 nan 0.000 0.505 64 I N 1.581 122.137 120.570 -0.024 0.000 2.378 64 I HA 0.517 4.687 4.170 -0.000 0.000 0.291 64 I C 0.440 176.497 176.117 -0.100 0.000 0.992 64 I CA -0.549 60.724 61.300 -0.045 0.000 1.154 64 I CB 1.634 39.605 38.000 -0.049 0.000 1.315 64 I HN 0.335 nan 8.210 nan 0.000 0.448 65 A N 4.717 127.418 122.820 -0.199 0.000 2.389 65 A HA 0.525 4.845 4.320 -0.000 0.000 0.293 65 A C 0.128 177.543 177.584 -0.281 0.000 1.186 65 A CA -0.712 51.114 52.037 -0.350 0.000 0.828 65 A CB 1.024 19.517 19.000 -0.845 0.000 1.369 65 A HN 0.771 nan 8.150 nan 0.000 0.446 66 N N -1.078 117.515 118.700 -0.178 0.000 2.336 66 N HA 0.239 4.979 4.740 -0.000 0.000 0.189 66 N C -0.747 174.814 175.510 0.084 0.000 1.113 66 N CA 0.418 53.481 53.050 0.022 0.000 0.858 66 N CB 0.086 38.651 38.487 0.130 0.000 0.970 66 N HN 0.578 nan 8.380 nan 0.000 0.471 67 F N -2.033 117.861 119.950 -0.094 0.000 2.923 67 F HA 0.606 5.132 4.527 -0.001 0.000 0.323 67 F C -1.300 174.390 175.800 -0.183 0.000 1.189 67 F CA -1.470 56.453 58.000 -0.127 0.000 0.930 67 F CB 0.811 39.717 39.000 -0.156 0.000 1.414 67 F HN -0.339 nan 8.300 nan 0.000 0.496 68 c N 0.836 119.431 118.600 -0.009 0.000 2.507 68 c HA 0.649 5.218 4.570 -0.000 0.000 0.319 68 c C -0.794 173.294 174.090 -0.002 0.000 1.208 68 c CA -0.653 55.620 56.329 -0.092 0.000 1.619 68 c CB 0.831 43.334 42.510 -0.012 0.000 2.230 68 c HN 0.635 nan 8.230 nan 0.000 0.492 69 Y N 1.438 121.817 120.300 0.131 0.000 2.314 69 Y HA 0.258 4.809 4.550 0.001 0.000 0.334 69 Y C 1.123 177.068 175.900 0.075 0.000 1.266 69 Y CA 0.213 58.394 58.100 0.134 0.000 1.391 69 Y CB 0.571 39.087 38.460 0.093 0.000 1.306 69 Y HN 0.513 nan 8.280 nan 0.000 0.558 70 K N 2.822 123.368 120.400 0.243 0.000 2.336 70 K HA 0.105 4.425 4.320 -0.000 0.000 0.262 70 K C -2.366 174.298 176.600 0.107 0.000 0.992 70 K CA -1.390 54.975 56.287 0.130 0.000 0.927 70 K CB -0.199 32.359 32.500 0.098 0.000 0.956 70 K HN 0.328 nan 8.250 nan 0.000 0.495 71 P HA -0.017 nan 4.420 nan 0.000 0.270 71 P C 0.195 177.516 177.300 0.035 0.000 1.223 71 P CA -0.199 62.927 63.100 0.044 0.000 0.785 71 P CB 0.493 32.210 31.700 0.029 0.000 0.923 72 c N 0.689 119.303 118.600 0.023 0.000 2.435 72 c HA -0.088 4.482 4.570 -0.000 0.000 0.279 72 c C 1.439 175.535 174.090 0.010 0.000 1.321 72 c CA 0.629 56.965 56.329 0.012 0.000 1.752 72 c CB -1.604 40.909 42.510 0.006 0.000 1.959 72 c HN 0.674 nan 8.230 nan 0.000 0.500 73 K N 0.000 120.406 120.400 0.011 0.000 2.780 73 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 73 K CA 0.000 56.292 56.287 0.009 0.000 0.838 73 K CB 0.000 32.505 32.500 0.009 0.000 1.064 73 K HN 0.000 nan 8.250 nan 0.000 0.543