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 2qoy_1_R DATA FIRST_RESID 19 DATA SEQUENCE EIDYKDIATL KNYITESGKI VPSRITGTRA KYQRQLARAI KRARYLSLLP DATA SEQUENCE YTDRH 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 19 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 19 E C 0.000 176.534 176.600 -0.111 0.000 1.382 19 E CA 0.000 56.350 56.400 -0.082 0.000 0.976 19 E CB 0.000 29.570 29.700 -0.217 0.000 0.812 20 I N -2.357 118.180 120.570 -0.055 0.000 4.453 20 I HA 0.476 4.646 4.170 0.000 0.000 0.342 20 I C -0.216 175.917 176.117 0.027 0.000 1.341 20 I CA -0.565 60.721 61.300 -0.022 0.000 1.217 20 I CB 0.770 38.755 38.000 -0.024 0.000 1.545 20 I HN -0.144 8.066 8.210 -0.000 0.000 0.557 21 D N 1.054 121.469 120.400 0.024 0.000 2.340 21 D HA 0.222 4.862 4.640 0.000 0.000 0.240 21 D C 0.008 176.350 176.300 0.069 0.000 1.001 21 D CA -0.495 53.529 54.000 0.040 0.000 0.888 21 D CB 2.219 42.993 40.800 -0.044 0.000 1.310 21 D HN 0.239 8.609 8.370 -0.000 0.000 0.474 22 Y N 1.298 121.601 120.300 0.004 0.000 2.436 22 Y HA 0.283 4.833 4.550 -0.000 0.000 0.288 22 Y C 1.814 177.715 175.900 0.002 0.000 1.112 22 Y CA 0.262 58.365 58.100 0.006 0.000 1.220 22 Y CB -0.041 38.427 38.460 0.014 0.000 1.073 22 Y HN 0.154 8.434 8.280 -0.000 0.000 0.552 23 K N 0.502 120.442 120.400 -0.766 0.000 2.360 23 K HA -0.140 4.180 4.320 0.000 0.000 0.201 23 K C 0.483 176.961 176.600 -0.203 0.000 1.046 23 K CA 1.227 57.221 56.287 -0.489 0.000 0.945 23 K CB -0.156 32.014 32.500 -0.550 0.000 0.750 23 K HN 0.219 8.469 8.250 -0.000 0.000 0.464 24 D N 1.339 121.649 120.400 -0.151 0.000 2.801 24 D HA -0.009 4.631 4.640 0.000 0.000 0.232 24 D C 0.853 177.128 176.300 -0.042 0.000 1.128 24 D CA -0.240 53.712 54.000 -0.080 0.000 1.003 24 D CB -0.090 40.674 40.800 -0.061 0.000 1.110 24 D HN 0.152 8.522 8.370 -0.000 0.000 0.477 25 I N -0.942 119.605 120.570 -0.038 0.000 2.502 25 I HA -0.172 3.998 4.170 0.000 0.000 0.258 25 I C 1.949 178.048 176.117 -0.031 0.000 1.172 25 I CA 1.254 62.543 61.300 -0.018 0.000 1.430 25 I CB -0.549 37.443 38.000 -0.014 0.000 1.086 25 I HN 0.097 8.307 8.210 -0.000 0.000 0.440 26 A N 1.126 123.921 122.820 -0.042 0.000 1.841 26 A HA -0.101 4.219 4.320 0.000 0.000 0.214 26 A C 2.200 179.737 177.584 -0.078 0.000 1.195 26 A CA 2.078 54.082 52.037 -0.056 0.000 0.611 26 A CB -1.431 17.537 19.000 -0.052 0.000 0.835 26 A HN 0.502 8.652 8.150 -0.000 0.000 0.443 27 T N 0.387 114.902 114.554 -0.065 0.000 3.427 27 T HA 0.220 4.570 4.350 0.000 0.000 0.256 27 T C 1.035 175.689 174.700 -0.076 0.000 1.172 27 T CA 0.733 62.785 62.100 -0.081 0.000 1.018 27 T CB -0.341 68.515 68.868 -0.020 0.000 0.981 27 T HN 0.353 8.593 8.240 -0.000 0.000 0.555 28 L N -0.771 120.413 121.223 -0.064 0.000 2.730 28 L HA 0.282 4.622 4.340 0.000 0.000 0.236 28 L C 2.043 178.874 176.870 -0.065 0.000 1.061 28 L CA 0.040 54.890 54.840 0.016 0.000 0.898 28 L CB 0.006 42.105 42.059 0.067 0.000 1.270 28 L HN 0.004 8.234 8.230 -0.000 0.000 0.500 29 K N 1.534 121.882 120.400 -0.087 0.000 2.520 29 K HA -0.150 4.170 4.320 0.000 0.000 0.197 29 K C 1.119 177.643 176.600 -0.126 0.000 1.043 29 K CA 1.499 57.738 56.287 -0.081 0.000 0.944 29 K CB -0.196 32.262 32.500 -0.070 0.000 0.770 29 K HN 0.490 8.740 8.250 -0.000 0.000 0.480 30 N N -1.230 117.316 118.700 -0.257 0.000 2.356 30 N HA -0.085 4.655 4.740 0.000 0.000 0.178 30 N C 0.546 175.865 175.510 -0.318 0.000 1.075 30 N CA 0.517 53.359 53.050 -0.346 0.000 0.889 30 N CB -0.081 38.087 38.487 -0.532 0.000 0.999 30 N HN 0.236 8.616 8.380 -0.000 0.000 0.464 31 Y N 0.295 120.586 120.300 -0.015 0.000 2.607 31 Y HA 0.479 5.029 4.550 0.000 0.000 0.266 31 Y C -0.088 175.804 175.900 -0.014 0.000 1.178 31 Y CA -0.727 57.366 58.100 -0.012 0.000 1.226 31 Y CB 0.451 38.902 38.460 -0.014 0.000 1.144 31 Y HN -0.067 8.213 8.280 -0.000 0.000 0.528 32 I N 0.369 120.986 120.570 0.079 0.000 2.499 32 I HA 0.176 4.346 4.170 0.000 0.000 0.288 32 I C 0.473 176.602 176.117 0.019 0.000 1.048 32 I CA -0.948 60.378 61.300 0.043 0.000 1.062 32 I CB 2.027 40.037 38.000 0.017 0.000 1.238 32 I HN 0.014 8.224 8.210 -0.000 0.000 0.426 33 T N 1.554 116.122 114.554 0.022 0.000 2.619 33 T HA 0.074 4.424 4.350 0.000 0.000 0.330 33 T C 0.679 175.383 174.700 0.007 0.000 1.037 33 T CA 0.020 62.129 62.100 0.015 0.000 1.005 33 T CB 0.513 69.392 68.868 0.018 0.000 1.084 33 T HN 0.577 8.817 8.240 -0.000 0.000 0.521 34 E N 0.110 120.314 120.200 0.006 0.000 2.365 34 E HA 0.207 4.557 4.350 0.000 0.000 0.188 34 E C 0.708 177.314 176.600 0.010 0.000 1.102 34 E CA -0.039 56.364 56.400 0.004 0.000 0.927 34 E CB -0.049 29.652 29.700 0.002 0.000 1.073 34 E HN 0.588 8.948 8.360 -0.000 0.000 0.467 35 S N -1.411 114.297 115.700 0.014 0.000 2.846 35 S HA 0.423 4.893 4.470 0.000 0.000 0.249 35 S C 1.453 176.068 174.600 0.025 0.000 1.028 35 S CA -0.266 57.946 58.200 0.021 0.000 1.043 35 S CB 0.952 64.165 63.200 0.022 0.000 0.990 35 S HN 0.378 8.688 8.310 -0.000 0.000 0.564 36 G N 3.107 111.917 108.800 0.016 0.000 2.550 36 G HA2 -0.404 3.556 3.960 0.000 0.000 0.233 36 G HA3 -0.404 3.556 3.960 0.000 0.000 0.233 36 G C 0.238 175.136 174.900 -0.003 0.000 1.170 36 G CA 0.527 45.632 45.100 0.008 0.000 0.693 36 G HN 0.783 9.073 8.290 -0.000 0.000 0.512 37 K N 2.752 123.159 120.400 0.011 0.000 2.414 37 K HA 0.494 4.814 4.320 0.000 0.000 0.272 37 K C 1.417 178.024 176.600 0.011 0.000 0.993 37 K CA -0.101 56.192 56.287 0.009 0.000 0.964 37 K CB 1.016 33.527 32.500 0.019 0.000 0.925 37 K HN 0.718 8.968 8.250 -0.000 0.000 0.487 38 I N -0.247 120.329 120.570 0.010 0.000 3.394 38 I HA 0.257 4.427 4.170 0.000 0.000 0.264 38 I C 0.064 176.203 176.117 0.036 0.000 1.184 38 I CA -0.834 60.483 61.300 0.028 0.000 0.890 38 I CB 0.219 38.231 38.000 0.022 0.000 1.619 38 I HN 0.615 8.825 8.210 -0.000 0.000 0.820 39 V N -1.965 117.980 119.914 0.052 0.000 2.680 39 V HA 0.617 4.737 4.120 0.000 0.000 0.309 39 V C -2.741 173.373 176.094 0.034 0.000 1.052 39 V CA -2.058 60.272 62.300 0.049 0.000 0.908 39 V CB 0.784 32.652 31.823 0.075 0.000 1.001 39 V HN 0.685 8.875 8.190 -0.000 0.000 0.431 40 P HA 0.112 4.532 4.420 -0.000 0.000 0.267 40 P C 1.042 178.350 177.300 0.012 0.000 1.201 40 P CA 0.521 63.630 63.100 0.014 0.000 0.775 40 P CB 0.655 32.364 31.700 0.015 0.000 0.854 41 S N 2.403 118.103 115.700 -0.000 0.000 2.515 41 S HA -0.155 4.315 4.470 0.000 0.000 0.231 41 S C 1.536 176.142 174.600 0.009 0.000 0.987 41 S CA 0.568 58.765 58.200 -0.005 0.000 0.936 41 S CB -0.618 62.575 63.200 -0.012 0.000 0.766 41 S HN 0.465 8.775 8.310 -0.000 0.000 0.528 42 R N 2.612 123.119 120.500 0.012 0.000 2.057 42 R HA 0.152 4.492 4.340 0.000 0.000 0.229 42 R C 2.171 178.484 176.300 0.022 0.000 1.136 42 R CA 1.515 57.623 56.100 0.014 0.000 0.952 42 R CB -1.242 29.065 30.300 0.011 0.000 0.848 42 R HN 0.607 8.877 8.270 -0.000 0.000 0.430 43 I N 0.649 121.236 120.570 0.028 0.000 3.528 43 I HA 0.113 4.283 4.170 0.000 0.000 0.298 43 I C 0.815 176.963 176.117 0.052 0.000 1.281 43 I CA 1.001 62.322 61.300 0.035 0.000 1.269 43 I CB -0.314 37.706 38.000 0.034 0.000 1.013 43 I HN 0.419 8.629 8.210 -0.000 0.000 0.512 44 T N -4.070 110.518 114.554 0.056 0.000 3.041 44 T HA 0.403 4.753 4.350 0.000 0.000 0.276 44 T C 1.528 176.272 174.700 0.072 0.000 0.948 44 T CA 0.498 62.649 62.100 0.086 0.000 0.885 44 T CB 0.616 69.549 68.868 0.109 0.000 1.175 44 T HN 0.474 8.714 8.240 -0.000 0.000 0.529 45 G N 2.401 111.228 108.800 0.045 0.000 2.412 45 G HA2 -0.362 3.598 3.960 0.000 0.000 0.252 45 G HA3 -0.362 3.598 3.960 0.000 0.000 0.252 45 G C 0.629 175.548 174.900 0.032 0.000 1.038 45 G CA 1.155 46.276 45.100 0.035 0.000 0.628 45 G HN 1.675 9.965 8.290 -0.000 0.000 0.531 46 T N 1.295 115.880 114.554 0.052 0.000 2.709 46 T HA 0.317 4.667 4.350 0.000 0.000 0.269 46 T C 0.981 175.698 174.700 0.028 0.000 1.008 46 T CA 0.687 62.833 62.100 0.076 0.000 1.194 46 T CB 0.120 68.999 68.868 0.018 0.000 0.986 46 T HN 0.915 9.155 8.240 -0.000 0.000 0.508 47 R N 3.100 123.582 120.500 -0.029 0.000 2.817 47 R HA 0.360 4.700 4.340 0.000 0.000 0.264 47 R C 1.839 178.116 176.300 -0.037 0.000 1.009 47 R CA -0.231 55.814 56.100 -0.092 0.000 1.133 47 R CB -0.077 30.077 30.300 -0.243 0.000 1.013 47 R HN 0.721 8.991 8.270 -0.000 0.000 0.453 48 A N 2.067 124.864 122.820 -0.039 0.000 1.873 48 A HA -0.272 4.048 4.320 0.000 0.000 0.218 48 A C 2.157 179.744 177.584 0.004 0.000 1.193 48 A CA 2.008 54.035 52.037 -0.016 0.000 0.629 48 A CB -0.589 18.399 19.000 -0.020 0.000 0.826 48 A HN 0.876 9.026 8.150 -0.000 0.000 0.447 49 K N -1.555 118.835 120.400 -0.017 0.000 2.127 49 K HA -0.214 4.106 4.320 0.000 0.000 0.208 49 K C 1.863 178.544 176.600 0.135 0.000 1.047 49 K CA 2.008 58.306 56.287 0.018 0.000 0.927 49 K CB -0.348 32.128 32.500 -0.039 0.000 0.716 49 K HN 0.741 8.991 8.250 -0.000 0.000 0.450 50 Y N -0.337 119.933 120.300 -0.049 0.000 2.153 50 Y HA -0.234 4.316 4.550 -0.000 0.000 0.289 50 Y C 2.739 178.576 175.900 -0.104 0.000 1.127 50 Y CA 0.679 58.735 58.100 -0.073 0.000 1.131 50 Y CB 0.004 38.413 38.460 -0.086 0.000 0.995 50 Y HN 0.220 8.500 8.280 -0.000 0.000 0.505 51 Q N 0.951 120.792 119.800 0.067 0.000 2.112 51 Q HA -0.207 4.133 4.340 0.000 0.000 0.206 51 Q C 2.074 178.061 176.000 -0.021 0.000 0.987 51 Q CA 1.598 57.381 55.803 -0.033 0.000 0.858 51 Q CB -0.165 28.556 28.738 -0.028 0.000 0.905 51 Q HN 0.233 8.503 8.270 -0.000 0.000 0.420 52 R N -0.484 120.022 120.500 0.010 0.000 2.082 52 R HA -0.213 4.127 4.340 0.000 0.000 0.234 52 R C 2.379 178.685 176.300 0.009 0.000 1.136 52 R CA 1.942 58.048 56.100 0.010 0.000 0.935 52 R CB -0.389 29.922 30.300 0.018 0.000 0.842 52 R HN 0.453 8.723 8.270 -0.000 0.000 0.430 53 Q N 0.632 120.444 119.800 0.021 0.000 2.167 53 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 53 Q C 2.069 178.065 176.000 -0.007 0.000 0.970 53 Q CA 1.036 56.849 55.803 0.016 0.000 0.855 53 Q CB -0.045 28.710 28.738 0.029 0.000 0.911 53 Q HN 0.176 8.446 8.270 -0.000 0.000 0.438 54 L N 0.479 121.677 121.223 -0.043 0.000 1.955 54 L HA -0.191 4.149 4.340 0.000 0.000 0.213 54 L C 2.292 179.144 176.870 -0.030 0.000 1.072 54 L CA 2.359 57.153 54.840 -0.077 0.000 0.755 54 L CB -1.082 40.860 42.059 -0.195 0.000 0.888 54 L HN 0.303 8.533 8.230 -0.000 0.000 0.432 55 A N -0.465 122.336 122.820 -0.032 0.000 1.915 55 A HA -0.348 3.972 4.320 0.000 0.000 0.220 55 A C 2.337 179.923 177.584 0.003 0.000 1.198 55 A CA 2.519 54.548 52.037 -0.013 0.000 0.647 55 A CB -0.792 18.202 19.000 -0.010 0.000 0.825 55 A HN 0.559 8.709 8.150 -0.000 0.000 0.456 56 R N -0.706 119.802 120.500 0.013 0.000 2.113 56 R HA -0.209 4.131 4.340 0.000 0.000 0.244 56 R C 2.491 178.812 176.300 0.035 0.000 1.142 56 R CA 1.589 57.705 56.100 0.026 0.000 0.953 56 R CB -0.634 29.681 30.300 0.026 0.000 0.860 56 R HN 0.571 8.841 8.270 -0.000 0.000 0.438 57 A N 1.255 124.106 122.820 0.051 0.000 1.858 57 A HA -0.139 4.181 4.320 0.000 0.000 0.216 57 A C 2.218 179.845 177.584 0.072 0.000 1.190 57 A CA 1.380 53.478 52.037 0.101 0.000 0.617 57 A CB -0.555 18.516 19.000 0.118 0.000 0.827 57 A HN 0.220 8.370 8.150 -0.000 0.000 0.443 58 I N -0.561 120.029 120.570 0.033 0.000 2.335 58 I HA -0.302 3.868 4.170 0.000 0.000 0.251 58 I C 2.485 178.545 176.117 -0.094 0.000 1.129 58 I CA 1.618 62.910 61.300 -0.013 0.000 1.402 58 I CB -0.341 37.653 38.000 -0.011 0.000 1.069 58 I HN 0.313 8.523 8.210 -0.000 0.000 0.424 59 K N 1.138 121.496 120.400 -0.069 0.000 1.967 59 K HA -0.154 4.166 4.320 0.000 0.000 0.212 59 K C 2.245 178.775 176.600 -0.117 0.000 1.044 59 K CA 1.695 57.913 56.287 -0.117 0.000 0.942 59 K CB -0.258 32.270 32.500 0.048 0.000 0.726 59 K HN 0.332 8.582 8.250 -0.000 0.000 0.440 60 R N 0.867 121.428 120.500 0.100 0.000 2.139 60 R HA -0.116 4.224 4.340 0.000 0.000 0.243 60 R C 2.165 178.475 176.300 0.015 0.000 1.145 60 R CA 1.509 57.722 56.100 0.188 0.000 0.976 60 R CB -0.688 29.546 30.300 -0.109 0.000 0.866 60 R HN 0.124 8.394 8.270 -0.000 0.000 0.449 61 A N 1.725 124.525 122.820 -0.034 0.000 1.972 61 A HA -0.117 4.203 4.320 0.000 0.000 0.219 61 A C 2.173 179.708 177.584 -0.082 0.000 1.169 61 A CA 1.367 53.422 52.037 0.030 0.000 0.635 61 A CB -0.418 18.628 19.000 0.077 0.000 0.810 61 A HN 0.384 8.534 8.150 -0.000 0.000 0.446 62 R N -1.838 118.476 120.500 -0.309 0.000 2.115 62 R HA -0.120 4.220 4.340 0.000 0.000 0.230 62 R C 1.748 177.857 176.300 -0.318 0.000 1.111 62 R CA 1.528 57.311 56.100 -0.530 0.000 0.976 62 R CB -0.440 29.127 30.300 -1.221 0.000 0.870 62 R HN 0.671 8.941 8.270 -0.000 0.000 0.445 63 Y N 0.095 120.375 120.300 -0.033 0.000 2.421 63 Y HA -0.071 4.479 4.550 0.000 0.000 0.292 63 Y C 1.410 177.344 175.900 0.055 0.000 1.136 63 Y CA 0.608 58.749 58.100 0.068 0.000 1.255 63 Y CB 0.039 38.507 38.460 0.015 0.000 0.991 63 Y HN -0.057 8.223 8.280 -0.000 0.000 0.552 64 L N -1.223 120.086 121.223 0.143 0.000 2.685 64 L HA 0.185 4.525 4.340 0.000 0.000 0.233 64 L C 1.339 178.269 176.870 0.099 0.000 1.173 64 L CA 0.169 55.081 54.840 0.121 0.000 0.961 64 L CB -0.476 41.663 42.059 0.132 0.000 1.217 64 L HN 0.017 8.247 8.230 -0.000 0.000 0.478 65 S N -0.651 115.105 115.700 0.093 0.000 3.319 65 S HA -0.227 4.243 4.470 0.000 0.000 0.319 65 S C 1.353 175.983 174.600 0.049 0.000 1.236 65 S CA 0.925 59.172 58.200 0.078 0.000 0.964 65 S CB -1.021 62.228 63.200 0.082 0.000 1.040 65 S HN 0.485 8.795 8.310 -0.000 0.000 0.620 66 L N -0.611 120.641 121.223 0.048 0.000 2.554 66 L HA 0.314 4.654 4.340 0.000 0.000 0.226 66 L C 0.698 177.575 176.870 0.012 0.000 1.137 66 L CA 0.700 55.566 54.840 0.043 0.000 0.863 66 L CB -0.012 42.097 42.059 0.083 0.000 0.985 66 L HN 0.323 8.553 8.230 -0.000 0.000 0.451 67 L N -0.259 120.955 121.223 -0.016 0.000 2.506 67 L HA 0.434 4.774 4.340 0.000 0.000 0.257 67 L C -2.608 174.225 176.870 -0.062 0.000 0.964 67 L CA -1.514 53.297 54.840 -0.048 0.000 0.836 67 L CB 3.267 45.278 42.059 -0.080 0.000 1.384 67 L HN -0.262 7.968 8.230 -0.000 0.000 0.410 68 P HA 0.176 4.596 4.420 -0.000 0.000 0.284 68 P C -0.304 177.000 177.300 0.006 0.000 1.253 68 P CA -0.263 62.855 63.100 0.030 0.000 0.800 68 P CB 1.033 32.752 31.700 0.031 0.000 0.961 69 Y N 1.067 121.351 120.300 -0.026 0.000 2.293 69 Y HA -0.036 4.514 4.550 0.000 0.000 0.291 69 Y C 1.487 177.382 175.900 -0.009 0.000 1.137 69 Y CA 1.656 59.735 58.100 -0.037 0.000 1.202 69 Y CB -0.114 38.327 38.460 -0.032 0.000 0.990 69 Y HN 0.399 8.679 8.280 -0.000 0.000 0.537 70 T N -4.567 110.093 114.554 0.176 0.000 2.932 70 T HA 0.256 4.606 4.350 0.000 0.000 0.318 70 T C -0.360 174.392 174.700 0.086 0.000 1.265 70 T CA -0.840 61.325 62.100 0.108 0.000 1.036 70 T CB 1.670 70.603 68.868 0.109 0.000 1.209 70 T HN -0.125 8.115 8.240 -0.000 0.000 0.484 71 D N -0.137 120.295 120.400 0.054 0.000 2.317 71 D HA 0.061 4.701 4.640 0.000 0.000 0.211 71 D C 2.011 178.337 176.300 0.044 0.000 0.966 71 D CA 0.263 54.284 54.000 0.035 0.000 0.876 71 D CB 0.114 40.926 40.800 0.020 0.000 0.927 71 D HN 0.522 8.892 8.370 -0.000 0.000 0.519 72 R N -0.257 120.282 120.500 0.066 0.000 2.193 72 R HA -0.096 4.244 4.340 0.000 0.000 0.229 72 R C 0.589 176.967 176.300 0.130 0.000 1.110 72 R CA 1.049 57.195 56.100 0.077 0.000 0.988 72 R CB 0.134 30.476 30.300 0.071 0.000 0.871 72 R HN 0.316 8.586 8.270 -0.000 0.000 0.458 73 H N 0.000 119.081 119.070 0.018 0.000 2.539 73 H HA 0.000 4.556 4.556 0.000 0.000 0.296 73 H CA 0.000 56.057 56.048 0.015 0.000 1.023 73 H CB 0.000 29.766 29.762 0.007 0.000 1.292 73 H HN 0.000 8.280 8.280 -0.000 0.000 0.496