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 3dwl_1_E DATA FIRST_RESID 44 DATA SEQUENCE IDECIGLFRA NCFFRNFXXX XXADRTLIYG TLFISECLXX XXXXXXXXXE DATA SEQUENCE RQLNXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXFRQELAY DATA SEQUENCE RLLSXXXXXX XXXXXKWWTC FSKRRFMNK 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 44 I HA 0.000 nan 4.170 nan 0.000 0.288 44 I C 0.000 176.118 176.117 0.002 0.000 1.063 44 I CA 0.000 61.300 61.300 -0.001 0.000 1.566 44 I CB 0.000 37.996 38.000 -0.006 0.000 1.214 45 D N 2.033 122.437 120.400 0.005 0.000 2.363 45 D HA -0.024 4.616 4.640 -0.000 0.000 0.226 45 D C 1.558 177.876 176.300 0.029 0.000 1.020 45 D CA 0.744 54.751 54.000 0.011 0.000 0.892 45 D CB 0.124 40.929 40.800 0.010 0.000 0.900 45 D HN 0.594 nan 8.370 nan 0.000 0.531 46 E N 0.071 120.289 120.200 0.030 0.000 2.014 46 E HA -0.129 4.221 4.350 -0.000 0.000 0.190 46 E C 2.001 178.637 176.600 0.059 0.000 0.980 46 E CA 1.089 57.513 56.400 0.039 0.000 0.807 46 E CB 0.115 29.833 29.700 0.030 0.000 0.770 46 E HN 0.385 nan 8.360 nan 0.000 0.451 47 C N 0.529 119.863 119.300 0.058 0.000 2.432 47 C HA 0.090 4.550 4.460 -0.000 0.000 0.282 47 C C 2.519 177.588 174.990 0.132 0.000 1.388 47 C CA -0.221 58.849 59.018 0.087 0.000 1.777 47 C CB -1.162 26.620 27.740 0.071 0.000 1.882 47 C HN 0.476 nan 8.230 nan 0.000 0.520 48 I N 1.813 122.439 120.570 0.092 0.000 2.439 48 I HA 0.055 4.225 4.170 -0.000 0.000 0.251 48 I C 2.478 178.732 176.117 0.229 0.000 1.139 48 I CA 1.599 62.961 61.300 0.103 0.000 1.438 48 I CB -0.392 37.606 38.000 -0.004 0.000 1.085 48 I HN 0.459 nan 8.210 nan 0.000 0.427 49 G N 0.401 109.305 108.800 0.172 0.000 2.453 49 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.215 49 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.215 49 G C 1.418 176.408 174.900 0.150 0.000 1.147 49 G CA 0.050 45.260 45.100 0.184 0.000 0.802 49 G HN 0.278 nan 8.290 nan 0.000 0.535 50 L N -0.199 121.101 121.223 0.128 0.000 2.291 50 L HA 0.229 4.569 4.340 -0.000 0.000 0.214 50 L C 2.238 179.154 176.870 0.076 0.000 1.120 50 L CA 0.527 55.417 54.840 0.084 0.000 0.799 50 L CB -0.509 41.594 42.059 0.072 0.000 0.925 50 L HN 0.254 nan 8.230 nan 0.000 0.446 51 F N 1.363 121.313 119.950 -0.000 0.000 2.091 51 F HA -0.305 4.222 4.527 -0.000 0.000 0.299 51 F C 2.538 178.168 175.800 -0.282 0.000 1.103 51 F CA 2.055 60.021 58.000 -0.056 0.000 1.228 51 F CB -0.398 38.645 39.000 0.073 0.000 0.984 51 F HN 0.035 nan 8.300 nan 0.000 0.477 52 R N 0.023 120.270 120.500 -0.422 0.000 2.362 52 R HA 0.465 4.805 4.340 -0.000 0.000 0.204 52 R C 1.145 177.141 176.300 -0.506 0.000 1.088 52 R CA 1.103 56.608 56.100 -0.992 0.000 1.121 52 R CB -1.768 28.016 30.300 -0.861 0.000 0.954 52 R HN 0.608 nan 8.270 nan 0.000 0.478 53 A N -2.601 120.049 122.820 -0.283 0.000 1.570 53 A HA 0.207 4.527 4.320 -0.000 0.000 0.212 53 A C 2.078 179.681 177.584 0.032 0.000 1.855 53 A CA 0.973 53.009 52.037 -0.002 0.000 1.415 53 A CB -0.612 18.378 19.000 -0.016 0.000 1.376 53 A HN 0.664 nan 8.150 nan 0.000 0.370 54 N N 0.449 119.108 118.700 -0.069 0.000 2.223 54 N HA -0.241 4.499 4.740 -0.000 0.000 0.185 54 N C 2.058 177.521 175.510 -0.080 0.000 1.016 54 N CA 2.424 55.451 53.050 -0.038 0.000 0.863 54 N CB -1.646 36.832 38.487 -0.014 0.000 0.983 54 N HN 1.253 nan 8.380 nan 0.000 0.429 55 C N -1.881 117.253 119.300 -0.276 0.000 2.409 55 C HA 0.140 4.600 4.460 -0.000 0.000 0.288 55 C C 2.063 176.882 174.990 -0.285 0.000 1.395 55 C CA 0.346 59.142 59.018 -0.370 0.000 1.792 55 C CB -2.157 25.111 27.740 -0.787 0.000 1.847 55 C HN 0.508 nan 8.230 nan 0.000 0.534 56 F N 1.376 121.263 119.950 -0.105 0.000 2.234 56 F HA 0.226 4.752 4.527 -0.000 0.000 0.296 56 F C 2.322 178.104 175.800 -0.031 0.000 1.089 56 F CA 1.181 59.156 58.000 -0.042 0.000 1.343 56 F CB -1.009 37.976 39.000 -0.025 0.000 1.040 56 F HN 0.323 nan 8.300 nan 0.000 0.498 57 F N 0.445 120.479 119.950 0.140 0.000 2.450 57 F HA 0.594 5.121 4.527 -0.000 0.000 0.339 57 F C 1.198 177.023 175.800 0.042 0.000 1.146 57 F CA -0.334 57.712 58.000 0.076 0.000 1.267 57 F CB -0.409 38.623 39.000 0.053 0.000 1.178 57 F HN 0.001 nan 8.300 nan 0.000 0.585 58 R N 0.888 121.409 120.500 0.035 0.000 2.596 58 R HA 0.414 4.754 4.340 -0.000 0.000 0.369 58 R C -0.618 175.694 176.300 0.021 0.000 1.042 58 R CA 0.538 56.653 56.100 0.025 0.000 1.120 58 R CB -1.022 29.294 30.300 0.026 0.000 1.353 58 R HN 0.947 nan 8.270 nan 0.000 0.564 59 N N -1.170 117.543 118.700 0.021 0.000 2.397 59 N HA 0.722 5.462 4.740 -0.000 0.000 0.291 59 N C -0.791 174.729 175.510 0.017 0.000 1.065 59 N CA -0.007 53.054 53.050 0.018 0.000 0.884 59 N CB 1.779 40.276 38.487 0.016 0.000 1.551 59 N HN 0.200 nan 8.380 nan 0.000 0.487 67 D N 0.924 121.330 120.400 0.010 0.000 2.144 67 D HA -0.119 4.520 4.640 -0.000 0.000 0.199 67 D C 2.343 178.652 176.300 0.014 0.000 0.984 67 D CA 1.721 55.729 54.000 0.013 0.000 0.834 67 D CB -0.074 40.734 40.800 0.013 0.000 0.955 67 D HN 0.621 nan 8.370 nan 0.000 0.465 68 R N 0.715 121.223 120.500 0.013 0.000 2.303 68 R HA -0.113 4.227 4.340 -0.000 0.000 0.225 68 R C 2.135 178.443 176.300 0.013 0.000 1.114 68 R CA 1.729 57.837 56.100 0.013 0.000 1.007 68 R CB -1.857 28.449 30.300 0.010 0.000 0.861 68 R HN 0.293 nan 8.270 nan 0.000 0.471 69 T N -0.190 114.371 114.554 0.013 0.000 2.777 69 T HA 0.025 4.375 4.350 -0.000 0.000 0.266 69 T C 2.650 177.360 174.700 0.017 0.000 1.040 69 T CA 1.758 63.865 62.100 0.012 0.000 1.141 69 T CB -0.551 68.323 68.868 0.010 0.000 0.868 69 T HN 0.511 nan 8.240 nan 0.000 0.444 70 L N 1.508 122.744 121.223 0.022 0.000 2.044 70 L HA 0.344 4.684 4.340 -0.000 0.000 0.205 70 L C 3.241 180.134 176.870 0.038 0.000 1.075 70 L CA 2.020 56.880 54.840 0.032 0.000 0.747 70 L CB -2.152 39.927 42.059 0.033 0.000 0.903 70 L HN 0.516 nan 8.230 nan 0.000 0.435 71 I N -1.047 119.542 120.570 0.031 0.000 2.142 71 I HA -0.058 4.112 4.170 -0.000 0.000 0.240 71 I C 2.730 178.866 176.117 0.031 0.000 1.078 71 I CA 2.605 63.924 61.300 0.032 0.000 1.343 71 I CB -1.769 36.245 38.000 0.024 0.000 1.046 71 I HN 1.046 nan 8.210 nan 0.000 0.405 72 Y N 0.898 121.212 120.300 0.023 0.000 2.547 72 Y HA 0.527 5.077 4.550 -0.000 0.000 0.325 72 Y C 1.913 177.822 175.900 0.015 0.000 1.165 72 Y CA 0.791 58.902 58.100 0.018 0.000 1.300 72 Y CB -0.478 37.990 38.460 0.012 0.000 1.126 72 Y HN 0.681 nan 8.280 nan 0.000 0.513 73 G N -2.413 106.400 108.800 0.021 0.000 2.571 73 G HA2 0.230 4.190 3.960 -0.000 0.000 0.204 73 G HA3 0.230 4.190 3.960 -0.000 0.000 0.204 73 G C 1.560 176.473 174.900 0.021 0.000 1.315 73 G CA 1.065 46.172 45.100 0.013 0.000 0.593 73 G HN 0.619 nan 8.290 nan 0.000 1.002 74 T N 0.775 115.364 114.554 0.058 0.000 2.995 74 T HA 0.397 4.747 4.350 -0.000 0.000 0.269 74 T C 2.411 177.203 174.700 0.154 0.000 1.091 74 T CA 2.458 64.632 62.100 0.123 0.000 1.128 74 T CB -0.463 68.503 68.868 0.163 0.000 0.891 74 T HN 0.771 nan 8.240 nan 0.000 0.492 75 L N -0.283 120.998 121.223 0.098 0.000 2.179 75 L HA 0.501 4.841 4.340 -0.000 0.000 0.208 75 L C 2.901 179.798 176.870 0.045 0.000 1.096 75 L CA 2.067 56.962 54.840 0.092 0.000 0.779 75 L CB -2.211 39.885 42.059 0.062 0.000 0.922 75 L HN 0.693 nan 8.230 nan 0.000 0.443 76 F N -0.263 119.693 119.950 0.010 0.000 2.407 76 F HA 0.207 4.734 4.527 -0.000 0.000 0.299 76 F C 2.632 178.383 175.800 -0.081 0.000 1.097 76 F CA 2.056 60.041 58.000 -0.025 0.000 1.422 76 F CB -1.094 37.891 39.000 -0.025 0.000 1.067 76 F HN 0.524 nan 8.300 nan 0.000 0.539 77 I N 0.258 120.749 120.570 -0.132 0.000 2.439 77 I HA 0.102 4.272 4.170 -0.000 0.000 0.251 77 I C 2.681 178.547 176.117 -0.418 0.000 1.139 77 I CA 2.377 63.473 61.300 -0.340 0.000 1.438 77 I CB -1.553 36.138 38.000 -0.515 0.000 1.085 77 I HN 0.561 nan 8.210 nan 0.000 0.427 78 S N 0.618 116.210 115.700 -0.179 0.000 2.377 78 S HA 0.059 4.528 4.470 -0.000 0.000 0.223 78 S C 2.232 176.849 174.600 0.028 0.000 1.030 78 S CA 1.606 59.832 58.200 0.042 0.000 0.970 78 S CB -0.701 62.680 63.200 0.302 0.000 0.830 78 S HN 1.010 nan 8.310 nan 0.000 0.473 79 E N -0.443 119.763 120.200 0.010 0.000 2.401 79 E HA 0.014 4.364 4.350 -0.000 0.000 0.199 79 E C 1.229 177.819 176.600 -0.017 0.000 1.023 79 E CA 0.990 57.393 56.400 0.006 0.000 0.859 79 E CB -1.383 28.320 29.700 0.004 0.000 0.780 79 E HN 0.685 nan 8.360 nan 0.000 0.523 80 C N 1.511 120.780 119.300 -0.051 0.000 2.293 80 C HA 0.519 4.979 4.460 -0.000 0.000 0.380 80 C C -0.106 174.855 174.990 -0.048 0.000 1.343 80 C CA -0.694 58.285 59.018 -0.064 0.000 1.754 80 C CB -2.056 25.620 27.740 -0.107 0.000 2.265 80 C HN 0.476 nan 8.230 nan 0.000 0.579 94 R N 0.428 120.916 120.500 -0.020 0.000 2.239 94 R HA 0.830 5.170 4.340 -0.000 0.000 0.332 94 R C 0.317 176.603 176.300 -0.023 0.000 0.988 94 R CA 0.205 56.290 56.100 -0.026 0.000 0.859 94 R CB 0.658 30.941 30.300 -0.028 0.000 1.148 94 R HN 1.860 nan 8.270 nan 0.000 0.482 95 Q N 1.673 121.458 119.800 -0.024 0.000 2.943 95 Q HA 0.594 4.934 4.340 -0.000 0.000 0.327 95 Q C 0.875 176.860 176.000 -0.024 0.000 0.937 95 Q CA 0.303 56.094 55.803 -0.021 0.000 0.914 95 Q CB 0.333 29.062 28.738 -0.016 0.000 1.339 95 Q HN 1.594 nan 8.270 nan 0.000 0.417 96 L N -1.409 119.797 121.223 -0.027 0.000 2.513 96 L HA 0.466 4.806 4.340 -0.000 0.000 0.222 96 L C 1.383 178.238 176.870 -0.025 0.000 1.096 96 L CA 1.416 56.237 54.840 -0.031 0.000 0.857 96 L CB -1.778 40.258 42.059 -0.038 0.000 1.026 96 L HN 0.926 nan 8.230 nan 0.000 0.469 138 R N -0.205 120.283 120.500 -0.019 0.000 2.210 138 R HA 0.324 4.663 4.340 -0.000 0.000 0.203 138 R C 2.151 178.433 176.300 -0.031 0.000 1.010 138 R CA 2.253 58.339 56.100 -0.024 0.000 1.008 138 R CB -1.233 29.054 30.300 -0.022 0.000 0.923 138 R HN 2.072 nan 8.270 nan 0.000 0.469 139 Q N -0.202 119.580 119.800 -0.029 0.000 2.133 139 Q HA -0.268 4.072 4.340 -0.000 0.000 0.208 139 Q C 2.406 178.382 176.000 -0.040 0.000 0.991 139 Q CA 3.160 58.943 55.803 -0.033 0.000 0.867 139 Q CB -1.469 27.252 28.738 -0.027 0.000 0.911 139 Q HN 0.895 nan 8.270 nan 0.000 0.417 140 E N -0.252 119.926 120.200 -0.036 0.000 2.110 140 E HA 0.178 4.528 4.350 -0.000 0.000 0.193 140 E C 2.299 178.869 176.600 -0.050 0.000 0.988 140 E CA 1.992 58.368 56.400 -0.039 0.000 0.804 140 E CB -1.257 28.425 29.700 -0.030 0.000 0.745 140 E HN 1.438 nan 8.360 nan 0.000 0.458 141 L N -0.931 120.262 121.223 -0.051 0.000 2.675 141 L HA 0.732 5.072 4.340 -0.000 0.000 0.238 141 L C 2.370 179.185 176.870 -0.093 0.000 1.155 141 L CA 1.889 56.691 54.840 -0.064 0.000 0.881 141 L CB -1.153 40.875 42.059 -0.052 0.000 1.008 141 L HN 0.774 nan 8.230 nan 0.000 0.443 142 A N -3.554 119.212 122.820 -0.090 0.000 1.895 142 A HA 0.378 4.697 4.320 -0.000 0.000 0.198 142 A C 2.027 179.549 177.584 -0.103 0.000 1.709 142 A CA 1.046 53.018 52.037 -0.109 0.000 1.194 142 A CB -0.302 18.643 19.000 -0.091 0.000 1.260 142 A HN 1.384 nan 8.150 nan 0.000 0.441 143 Y N 0.084 120.337 120.300 -0.078 0.000 2.584 143 Y HA 0.372 4.922 4.550 -0.000 0.000 0.317 143 Y C 2.280 178.135 175.900 -0.076 0.000 1.208 143 Y CA 1.823 59.881 58.100 -0.069 0.000 1.299 143 Y CB -1.395 37.034 38.460 -0.051 0.000 1.047 143 Y HN 0.644 nan 8.280 nan 0.000 0.506 144 R N -1.424 119.019 120.500 -0.095 0.000 2.350 144 R HA 0.388 4.728 4.340 -0.000 0.000 0.199 144 R C 2.330 178.539 176.300 -0.152 0.000 0.876 144 R CA 0.989 57.028 56.100 -0.101 0.000 1.062 144 R CB -1.025 29.226 30.300 -0.082 0.000 1.263 144 R HN 1.080 nan 8.270 nan 0.000 0.641 145 L N 1.105 122.211 121.223 -0.195 0.000 2.265 145 L HA 0.359 4.699 4.340 -0.000 0.000 0.215 145 L C 3.149 179.824 176.870 -0.326 0.000 1.117 145 L CA 2.403 57.054 54.840 -0.315 0.000 0.782 145 L CB -1.948 39.911 42.059 -0.334 0.000 0.914 145 L HN 0.744 nan 8.230 nan 0.000 0.441 146 L N -1.355 119.741 121.223 -0.210 0.000 2.191 146 L HA 0.469 4.809 4.340 -0.000 0.000 0.212 146 L C 1.894 178.671 176.870 -0.156 0.000 1.103 146 L CA 2.212 56.953 54.840 -0.164 0.000 0.769 146 L CB -1.772 40.223 42.059 -0.107 0.000 0.908 146 L HN 1.065 nan 8.230 nan 0.000 0.438 160 W N 0.955 122.403 121.300 0.248 0.000 3.468 160 W HA 0.291 4.950 4.660 -0.000 0.000 0.327 160 W C -0.317 176.255 176.519 0.088 0.000 1.259 160 W CA -0.057 57.354 57.345 0.110 0.000 1.706 160 W CB -0.416 29.070 29.460 0.043 0.000 1.007 160 W HN 0.245 nan 8.180 nan 0.000 0.764 161 W N -2.193 119.321 121.300 0.358 0.000 2.725 161 W HA 0.100 4.760 4.660 0.000 0.000 0.336 161 W C 1.818 178.520 176.519 0.305 0.000 1.012 161 W CA 0.119 57.734 57.345 0.451 0.000 1.566 161 W CB -0.434 29.222 29.460 0.326 0.000 1.068 161 W HN -0.322 nan 8.180 nan 0.000 0.546 162 T N -0.542 114.197 114.554 0.308 0.000 3.055 162 T HA -0.152 4.198 4.350 -0.000 0.000 0.265 162 T C 1.694 176.420 174.700 0.044 0.000 1.111 162 T CA 1.391 63.582 62.100 0.151 0.000 1.118 162 T CB -0.725 68.180 68.868 0.062 0.000 0.909 162 T HN 0.326 nan 8.240 nan 0.000 0.501 163 C N 0.618 119.871 119.300 -0.078 0.000 2.486 163 C HA 0.169 4.629 4.460 -0.000 0.000 0.279 163 C C 1.980 176.818 174.990 -0.253 0.000 1.302 163 C CA -0.464 58.396 59.018 -0.263 0.000 1.720 163 C CB -2.021 25.423 27.740 -0.493 0.000 2.030 163 C HN 0.390 nan 8.230 nan 0.000 0.490 164 F N 3.613 123.577 119.950 0.023 0.000 2.802 164 F HA 0.025 4.552 4.527 -0.000 0.000 0.302 164 F C 2.504 178.317 175.800 0.022 0.000 1.211 164 F CA 0.813 58.779 58.000 -0.056 0.000 1.431 164 F CB -0.879 38.074 39.000 -0.079 0.000 1.114 164 F HN 0.439 nan 8.300 nan 0.000 0.567 165 S N -0.214 115.584 115.700 0.163 0.000 2.447 165 S HA -0.177 4.293 4.470 -0.000 0.000 0.233 165 S C 1.614 176.256 174.600 0.070 0.000 1.006 165 S CA 0.698 58.979 58.200 0.135 0.000 0.957 165 S CB -0.262 62.992 63.200 0.090 0.000 0.773 165 S HN 0.468 nan 8.310 nan 0.000 0.507 166 K N 1.152 121.563 120.400 0.018 0.000 2.681 166 K HA 0.199 4.519 4.320 -0.000 0.000 0.211 166 K C -0.659 175.914 176.600 -0.045 0.000 1.075 166 K CA -0.355 55.927 56.287 -0.008 0.000 1.141 166 K CB 0.194 32.683 32.500 -0.018 0.000 0.896 166 K HN 0.123 nan 8.250 nan 0.000 0.470 167 R N 0.932 121.394 120.500 -0.063 0.000 2.363 167 R HA 0.175 4.515 4.340 -0.000 0.000 0.297 167 R C -0.405 175.836 176.300 -0.100 0.000 1.208 167 R CA -0.388 55.612 56.100 -0.167 0.000 1.121 167 R CB 0.751 30.807 30.300 -0.407 0.000 1.124 167 R HN 0.085 nan 8.270 nan 0.000 0.561 168 R N 1.511 121.982 120.500 -0.048 0.000 2.343 168 R HA 0.410 4.750 4.340 -0.000 0.000 0.326 168 R C 0.465 176.753 176.300 -0.019 0.000 1.055 168 R CA 0.209 56.305 56.100 -0.006 0.000 0.961 168 R CB -1.078 29.226 30.300 0.007 0.000 0.978 168 R HN 0.480 nan 8.270 nan 0.000 0.443 169 F N 0.932 120.884 119.950 0.004 0.000 2.538 169 F HA 0.494 5.021 4.527 -0.000 0.000 0.371 169 F C 2.038 177.849 175.800 0.018 0.000 1.087 169 F CA 0.213 58.215 58.000 0.002 0.000 1.250 169 F CB -0.452 38.581 39.000 0.056 0.000 1.110 169 F HN 2.083 nan 8.300 nan 0.000 0.570 170 M N 1.477 121.084 119.600 0.012 0.000 2.762 170 M HA -0.021 4.459 4.480 -0.000 0.000 0.190 170 M C 1.525 177.835 176.300 0.016 0.000 0.586 170 M CA 2.548 57.859 55.300 0.017 0.000 0.620 170 M CB -3.063 29.550 32.600 0.022 0.000 2.269 170 M HN 3.043 nan 8.290 nan 0.000 0.563 171 N N -3.987 114.720 118.700 0.012 0.000 2.708 171 N HA 0.411 5.151 4.740 -0.000 0.000 0.251 171 N C 0.948 176.467 175.510 0.015 0.000 1.123 171 N CA 3.043 56.101 53.050 0.012 0.000 0.739 171 N CB -2.537 35.958 38.487 0.013 0.000 1.113 171 N HN 2.881 nan 8.380 nan 0.000 0.561 172 K N 0.000 120.411 120.400 0.019 0.000 2.780 172 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 172 K CA 0.000 56.299 56.287 0.020 0.000 0.838 172 K CB 0.000 32.512 32.500 0.020 0.000 1.064 172 K HN 0.000 nan 8.250 nan 0.000 0.543