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 1hbw_2_B DATA FIRST_RESID 50 DATA SEQUENCE TRAHLTEVES RLERLEQLFL LIFPREDLDM ILKMDSLRDI EALLTGLFVQ DATA SEQUENCE DNVNKDA 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 50 T HA 0.000 4.392 4.350 0.071 0.000 0.228 50 T C 0.000 174.714 174.700 0.023 0.000 1.109 50 T CA 0.000 62.125 62.100 0.042 0.000 1.349 50 T CB 0.000 68.887 68.868 0.031 0.000 0.612 51 R N 1.585 122.092 120.500 0.012 0.000 2.481 51 R HA 0.318 4.655 4.340 -0.005 0.000 0.396 51 R C -1.355 174.916 176.300 -0.049 0.000 0.950 51 R CA 0.476 56.568 56.100 -0.013 0.000 1.095 51 R CB 0.664 30.954 30.300 -0.017 0.000 1.472 51 R HN 0.322 8.604 8.270 0.020 0.000 0.628 52 A N -0.830 121.956 122.820 -0.056 0.000 2.775 52 A HA 0.066 4.329 4.320 -0.095 0.000 0.305 52 A C -1.771 175.772 177.584 -0.069 0.000 1.082 52 A CA -0.308 51.643 52.037 -0.143 0.000 0.591 52 A CB 0.845 19.654 19.000 -0.318 0.000 1.472 52 A HN -0.139 8.011 8.150 0.000 0.000 0.636 53 H N -2.700 116.367 119.070 -0.004 0.000 4.560 53 H HA -0.277 4.276 4.556 -0.005 0.000 0.259 53 H C -0.551 174.774 175.328 -0.005 0.000 0.556 53 H CA 0.105 56.151 56.048 -0.005 0.000 0.698 53 H CB 0.017 29.777 29.762 -0.004 0.000 1.001 53 H HN 0.117 8.199 8.280 -0.329 0.000 0.304 54 L N -3.758 117.546 121.223 0.135 0.000 7.140 54 L HA -0.482 3.888 4.340 0.050 0.000 0.053 54 L C 1.927 178.819 176.870 0.037 0.000 1.700 54 L CA 1.600 56.478 54.840 0.064 0.000 1.567 54 L CB -0.896 41.195 42.059 0.054 0.000 2.821 54 L HN 0.340 8.667 8.230 0.162 0.000 1.118 55 T N -0.677 113.891 114.554 0.024 0.000 10.555 55 T HA -0.528 3.828 4.350 0.009 0.000 0.353 55 T C 1.460 176.164 174.700 0.007 0.000 1.522 55 T CA 3.133 65.240 62.100 0.012 0.000 2.084 55 T CB -0.873 68.000 68.868 0.009 0.000 2.477 55 T HN 0.039 8.395 8.240 0.025 -0.101 0.766 56 E N 1.401 121.604 120.200 0.005 0.000 2.006 56 E HA -0.209 4.140 4.350 -0.001 0.000 0.192 56 E C 2.280 178.883 176.600 0.005 0.000 0.993 56 E CA 2.695 59.096 56.400 0.000 0.000 0.808 56 E CB -0.512 29.184 29.700 -0.007 0.000 0.764 56 E HN 0.260 8.622 8.360 0.003 0.000 0.449 57 V N -1.452 118.469 119.914 0.012 0.000 2.332 57 V HA -0.474 3.653 4.120 0.011 0.000 0.248 57 V C 1.578 177.680 176.094 0.014 0.000 1.055 57 V CA 3.913 66.223 62.300 0.018 0.000 1.038 57 V CB -0.534 31.312 31.823 0.039 0.000 0.651 57 V HN -0.251 7.947 8.190 0.012 0.000 0.450 58 E N -0.838 119.373 120.200 0.017 0.000 2.058 58 E HA -0.418 3.935 4.350 0.006 0.000 0.194 58 E C 2.436 179.035 176.600 -0.002 0.000 0.997 58 E CA 3.228 59.633 56.400 0.008 0.000 0.801 58 E CB -0.787 28.919 29.700 0.010 0.000 0.746 58 E HN -0.363 7.869 8.360 0.024 0.142 0.450 59 S N -0.862 114.838 115.700 -0.001 0.000 2.469 59 S HA -0.238 4.227 4.470 -0.009 0.000 0.238 59 S C 1.940 176.535 174.600 -0.008 0.000 0.998 59 S CA 2.648 60.844 58.200 -0.006 0.000 0.957 59 S CB -0.110 63.088 63.200 -0.003 0.000 0.764 59 S HN -0.274 8.038 8.310 0.003 0.000 0.514 60 R N 2.599 123.096 120.500 -0.005 0.000 2.065 60 R HA -0.176 4.161 4.340 -0.005 0.000 0.224 60 R C 2.009 178.302 176.300 -0.012 0.000 1.161 60 R CA 3.018 59.115 56.100 -0.005 0.000 0.923 60 R CB -0.165 30.135 30.300 -0.000 0.000 0.822 60 R HN -0.730 7.409 8.270 -0.001 0.131 0.437 61 L N -1.854 119.362 121.223 -0.012 0.000 2.191 61 L HA -0.215 4.113 4.340 -0.020 0.000 0.212 61 L C 2.373 179.221 176.870 -0.037 0.000 1.103 61 L CA 2.687 57.514 54.840 -0.021 0.000 0.769 61 L CB -1.177 40.872 42.059 -0.016 0.000 0.908 61 L HN -0.190 8.036 8.230 -0.006 0.000 0.438 62 E N -0.523 119.657 120.200 -0.034 0.000 2.106 62 E HA -0.344 3.970 4.350 -0.061 0.000 0.192 62 E C 2.075 178.641 176.600 -0.057 0.000 0.984 62 E CA 3.355 59.727 56.400 -0.047 0.000 0.806 62 E CB -0.120 29.560 29.700 -0.032 0.000 0.750 62 E HN -0.169 8.144 8.360 -0.023 0.034 0.458 63 R N -0.871 119.607 120.500 -0.037 0.000 2.115 63 R HA -0.217 4.105 4.340 -0.030 0.000 0.230 63 R C 2.376 178.652 176.300 -0.039 0.000 1.111 63 R CA 2.479 58.561 56.100 -0.030 0.000 0.976 63 R CB -0.267 30.025 30.300 -0.013 0.000 0.870 63 R HN -0.445 7.599 8.270 -0.027 0.210 0.445 64 L N -1.581 119.616 121.223 -0.044 0.000 2.217 64 L HA -0.166 4.160 4.340 -0.022 0.000 0.211 64 L C 1.438 178.246 176.870 -0.104 0.000 1.107 64 L CA 3.024 57.837 54.840 -0.045 0.000 0.783 64 L CB 0.066 42.107 42.059 -0.030 0.000 0.919 64 L HN -0.133 7.936 8.230 -0.039 0.138 0.442 65 E N -1.190 118.921 120.200 -0.148 0.000 2.152 65 E HA -0.312 3.872 4.350 -0.277 0.000 0.192 65 E C 2.051 178.350 176.600 -0.502 0.000 0.983 65 E CA 2.796 59.033 56.400 -0.271 0.000 0.818 65 E CB -0.265 29.317 29.700 -0.197 0.000 0.758 65 E HN -0.425 7.716 8.360 -0.108 0.154 0.467 66 Q N -2.305 117.320 119.800 -0.291 0.000 2.311 66 Q HA -0.158 3.974 4.340 -0.346 0.000 0.203 66 Q C 1.846 177.844 176.000 -0.003 0.000 0.954 66 Q CA 1.814 57.489 55.803 -0.213 0.000 0.885 66 Q CB 0.357 29.069 28.738 -0.042 0.000 0.963 66 Q HN -0.441 7.604 8.270 -0.169 0.123 0.471 67 L N -1.842 119.387 121.223 0.009 0.000 2.341 67 L HA -0.187 4.309 4.340 0.260 0.000 0.214 67 L C -0.828 176.283 176.870 0.402 0.000 1.115 67 L CA 1.083 56.041 54.840 0.198 0.000 0.820 67 L CB 0.967 43.081 42.059 0.092 0.000 0.944 67 L HN -0.647 7.395 8.230 -0.079 0.141 0.452 68 F N -5.210 114.777 119.950 0.061 0.000 2.182 68 F HA -0.365 4.203 4.527 0.068 0.000 0.318 68 F C -0.957 174.877 175.800 0.056 0.000 0.140 68 F CA 1.230 59.277 58.000 0.078 0.000 0.912 68 F CB -1.103 37.983 39.000 0.143 0.000 4.133 68 F HN -0.803 7.224 8.300 -0.231 0.134 0.139 69 L N -1.741 119.636 121.223 0.257 0.000 2.920 69 L HA 0.193 4.608 4.340 0.125 0.000 0.168 69 L C -0.185 176.755 176.870 0.118 0.000 1.141 69 L CA 1.027 55.952 54.840 0.141 0.000 0.859 69 L CB 1.471 43.581 42.059 0.084 0.000 1.398 69 L HN 0.100 8.521 8.230 0.319 0.000 0.517 70 L N -0.709 120.574 121.223 0.101 0.000 3.096 70 L HA 0.177 4.543 4.340 0.043 0.000 0.272 70 L C -0.244 176.639 176.870 0.022 0.000 1.311 70 L CA -0.124 54.747 54.840 0.051 0.000 0.943 70 L CB -0.337 41.739 42.059 0.029 0.000 1.348 70 L HN -0.248 8.051 8.230 0.115 0.000 0.562 71 I N -1.514 119.074 120.570 0.031 0.000 3.746 71 I HA -0.026 4.050 4.170 -0.157 0.000 0.262 71 I C -0.175 175.730 176.117 -0.354 0.000 1.153 71 I CA 0.224 61.450 61.300 -0.124 0.000 1.395 71 I CB 1.847 39.858 38.000 0.017 0.000 1.589 71 I HN -0.398 7.818 8.210 0.105 0.056 0.441 72 F N 0.515 120.339 119.950 -0.210 0.000 2.325 72 F HA 0.373 4.769 4.527 -0.218 0.000 0.369 72 F C -0.495 175.225 175.800 -0.133 0.000 1.095 72 F CA -2.850 54.982 58.000 -0.278 0.000 1.082 72 F CB 0.866 39.501 39.000 -0.609 0.000 1.289 72 F HN -0.258 8.048 8.300 0.009 0.000 0.462 73 P HA -0.079 4.376 4.420 0.058 0.000 0.214 73 P C -0.249 177.090 177.300 0.066 0.000 1.162 73 P CA 1.165 64.302 63.100 0.061 0.000 0.874 73 P CB 0.658 32.376 31.700 0.030 0.000 0.784 74 R N -6.303 114.240 120.500 0.072 0.000 2.937 74 R HA 0.058 4.411 4.340 0.022 0.000 0.036 74 R C -1.544 174.774 176.300 0.030 0.000 0.809 74 R CA -0.050 56.072 56.100 0.037 0.000 2.974 74 R CB 0.455 30.770 30.300 0.025 0.000 1.162 74 R HN -0.076 8.254 8.270 0.099 0.000 0.519 75 E N 0.891 121.117 120.200 0.044 0.000 2.408 75 E HA 0.119 4.492 4.350 0.040 0.000 0.266 75 E C -2.049 174.579 176.600 0.048 0.000 1.025 75 E CA -0.531 55.892 56.400 0.038 0.000 0.881 75 E CB 1.600 31.308 29.700 0.014 0.000 1.660 75 E HN -0.446 7.941 8.360 0.045 0.000 0.458 76 D N -1.160 119.262 120.400 0.036 0.000 6.041 76 D HA -0.189 4.464 4.640 0.022 0.000 0.239 76 D C -0.470 175.851 176.300 0.036 0.000 1.667 76 D CA 0.645 54.661 54.000 0.028 0.000 1.478 76 D CB 0.114 40.924 40.800 0.016 0.000 0.683 76 D HN 0.057 8.445 8.370 0.029 0.000 0.375 77 L N 1.626 122.868 121.223 0.033 0.000 3.064 77 L HA 0.139 4.495 4.340 0.027 0.000 0.233 77 L C -0.558 176.312 176.870 0.000 0.000 1.333 77 L CA -0.152 54.704 54.840 0.027 0.000 1.140 77 L CB -0.935 41.151 42.059 0.046 0.000 1.519 77 L HN 0.143 8.389 8.230 0.027 0.000 0.493 78 D N -0.792 119.603 120.400 -0.008 0.000 2.403 78 D HA 0.095 4.727 4.640 -0.014 0.000 0.280 78 D C 1.100 177.386 176.300 -0.023 0.000 1.091 78 D CA 1.354 55.346 54.000 -0.013 0.000 0.884 78 D CB 1.480 42.276 40.800 -0.006 0.000 1.427 78 D HN -0.588 7.696 8.370 -0.005 0.083 0.504 79 M N 0.097 119.681 119.600 -0.026 0.000 2.267 79 M HA -0.303 4.162 4.480 -0.025 0.000 0.263 79 M C 2.117 178.387 176.300 -0.050 0.000 1.063 79 M CA 3.784 59.064 55.300 -0.033 0.000 1.090 79 M CB -0.097 32.485 32.600 -0.030 0.000 1.392 79 M HN -0.135 8.143 8.290 -0.020 0.000 0.422 80 I N -3.927 116.600 120.570 -0.071 0.000 2.094 80 I HA -0.402 3.707 4.170 -0.102 0.000 0.234 80 I C 2.229 178.308 176.117 -0.063 0.000 1.063 80 I CA 2.897 64.141 61.300 -0.092 0.000 1.328 80 I CB -1.419 36.500 38.000 -0.135 0.000 1.058 80 I HN -0.026 8.111 8.210 -0.069 0.032 0.400 81 L N -4.962 116.231 121.223 -0.049 0.000 2.353 81 L HA -0.302 4.016 4.340 -0.036 0.000 0.220 81 L C 1.940 178.794 176.870 -0.027 0.000 1.133 81 L CA 3.125 57.944 54.840 -0.035 0.000 0.798 81 L CB -0.924 41.120 42.059 -0.026 0.000 0.922 81 L HN -0.414 7.786 8.230 -0.050 0.000 0.445 82 K N -1.900 118.483 120.400 -0.028 0.000 2.186 82 K HA -0.117 4.193 4.320 -0.017 0.000 0.202 82 K C 1.216 177.803 176.600 -0.022 0.000 1.052 82 K CA 2.623 58.897 56.287 -0.021 0.000 0.965 82 K CB 0.076 32.565 32.500 -0.018 0.000 0.746 82 K HN -0.293 7.787 8.250 -0.032 0.151 0.457 83 M N -3.702 115.881 119.600 -0.029 0.000 2.514 83 M HA -0.064 4.403 4.480 -0.022 0.000 0.258 83 M C 0.754 177.037 176.300 -0.027 0.000 1.119 83 M CA 2.297 57.581 55.300 -0.027 0.000 1.111 83 M CB 0.552 33.132 32.600 -0.033 0.000 1.390 83 M HN -0.559 7.601 8.290 -0.036 0.108 0.475 84 D N -1.903 118.479 120.400 -0.030 0.000 2.259 84 D HA 0.090 4.715 4.640 -0.025 0.000 0.216 84 D C 0.358 176.646 176.300 -0.021 0.000 0.961 84 D CA 1.597 55.580 54.000 -0.027 0.000 0.878 84 D CB 1.524 42.304 40.800 -0.033 0.000 1.009 84 D HN -0.331 7.883 8.370 -0.033 0.137 0.490 85 S N 1.059 116.747 115.700 -0.020 0.000 2.537 85 S HA 0.008 4.469 4.470 -0.015 0.000 0.275 85 S C 0.160 174.752 174.600 -0.013 0.000 1.272 85 S CA 0.183 58.374 58.200 -0.016 0.000 1.050 85 S CB 1.317 64.508 63.200 -0.015 0.000 0.961 85 S HN -0.263 7.920 8.310 -0.022 0.113 0.496 86 L N 4.196 125.412 121.223 -0.012 0.000 2.653 86 L HA 0.083 4.417 4.340 -0.010 0.000 0.232 86 L C -0.264 176.601 176.870 -0.009 0.000 1.169 86 L CA -0.816 54.018 54.840 -0.010 0.000 0.951 86 L CB -0.295 41.758 42.059 -0.010 0.000 1.181 86 L HN 0.339 8.562 8.230 -0.012 0.000 0.460 87 R N -4.644 115.851 120.500 -0.009 0.000 3.863 87 R HA -0.419 3.918 4.340 -0.006 0.000 0.313 87 R C -0.440 175.856 176.300 -0.007 0.000 1.202 87 R CA 0.933 57.029 56.100 -0.006 0.000 0.852 87 R CB -2.039 28.259 30.300 -0.004 0.000 1.292 87 R HN -0.468 7.698 8.270 -0.010 0.097 0.519 88 D N -3.274 117.121 120.400 -0.009 0.000 2.348 88 D HA -0.147 4.486 4.640 -0.011 0.000 0.216 88 D C 1.248 177.540 176.300 -0.013 0.000 0.970 88 D CA 2.304 56.297 54.000 -0.012 0.000 0.889 88 D CB -0.007 40.785 40.800 -0.013 0.000 0.912 88 D HN 0.173 8.495 8.370 -0.010 0.042 0.524 89 I N -0.231 120.333 120.570 -0.011 0.000 2.512 89 I HA -0.104 4.057 4.170 -0.016 0.000 0.247 89 I C 1.517 177.630 176.117 -0.006 0.000 1.094 89 I CA 2.204 63.497 61.300 -0.011 0.000 1.427 89 I CB -0.094 37.901 38.000 -0.009 0.000 1.149 89 I HN -0.550 7.590 8.210 -0.009 0.065 0.438 90 E N 0.050 120.249 120.200 -0.002 0.000 2.268 90 E HA -0.320 4.034 4.350 0.007 0.000 0.195 90 E C 1.525 178.129 176.600 0.006 0.000 0.995 90 E CA 2.893 59.295 56.400 0.004 0.000 0.836 90 E CB -0.321 29.381 29.700 0.003 0.000 0.763 90 E HN 0.363 8.720 8.360 -0.004 0.000 0.491 91 A N -0.473 122.348 122.820 0.001 0.000 1.887 91 A HA -0.055 4.270 4.320 0.008 0.000 0.212 91 A C 1.692 179.273 177.584 -0.004 0.000 1.198 91 A CA 2.505 54.542 52.037 0.002 0.000 0.628 91 A CB -0.496 18.503 19.000 -0.002 0.000 0.847 91 A HN -0.182 7.999 8.150 -0.003 -0.033 0.449 92 L N -1.924 119.289 121.223 -0.017 0.000 2.187 92 L HA -0.364 3.951 4.340 -0.042 0.000 0.213 92 L C 2.358 179.201 176.870 -0.045 0.000 1.100 92 L CA 2.632 57.450 54.840 -0.037 0.000 0.765 92 L CB -0.046 41.988 42.059 -0.042 0.000 0.904 92 L HN -0.459 7.634 8.230 -0.015 0.127 0.437 93 L N -2.635 118.579 121.223 -0.015 0.000 2.253 93 L HA -0.138 4.192 4.340 -0.017 0.000 0.205 93 L C 1.567 178.469 176.870 0.053 0.000 1.078 93 L CA 2.707 57.552 54.840 0.008 0.000 0.805 93 L CB 0.244 42.312 42.059 0.017 0.000 0.963 93 L HN -0.114 8.072 8.230 -0.007 0.040 0.459 94 T N -0.011 114.568 114.554 0.042 0.000 3.007 94 T HA -0.234 4.157 4.350 0.068 0.000 0.270 94 T C 0.781 175.531 174.700 0.083 0.000 1.107 94 T CA 3.757 65.891 62.100 0.058 0.000 1.118 94 T CB -0.250 68.638 68.868 0.035 0.000 0.889 94 T HN -0.368 7.691 8.240 0.023 0.195 0.506 95 G N -1.716 107.127 108.800 0.073 0.000 2.759 95 G HA2 0.136 4.126 3.960 0.050 0.000 0.197 95 G HA3 0.136 4.173 3.960 0.128 0.000 0.197 95 G C -0.636 174.323 174.900 0.098 0.000 1.067 95 G CA 0.322 45.478 45.100 0.093 0.000 0.742 95 G HN -0.121 8.136 8.290 0.038 0.056 0.651 96 L N 0.937 122.112 121.223 -0.081 0.000 2.607 96 L HA 0.349 4.359 4.340 -0.550 0.000 0.228 96 L C -1.292 174.990 176.870 -0.981 0.000 1.123 96 L CA -0.706 53.851 54.840 -0.472 0.000 0.890 96 L CB 1.227 43.082 42.059 -0.340 0.000 1.103 96 L HN -0.651 7.436 8.230 -0.056 0.110 0.468 97 F N -4.243 115.706 119.950 -0.001 0.000 2.384 97 F HA -0.398 4.258 4.527 -0.001 -0.130 0.199 97 F C -1.238 174.561 175.800 -0.001 0.000 1.027 97 F CA -1.052 56.947 58.000 -0.001 0.000 0.870 97 F CB -2.641 36.358 39.000 -0.001 0.000 0.895 97 F HN -0.704 7.512 8.300 0.092 0.139 0.818 98 V N -0.527 119.371 119.914 -0.027 0.000 2.715 98 V HA -0.187 3.871 4.120 -0.104 0.000 0.299 98 V C 0.403 176.520 176.094 0.038 0.000 1.054 98 V CA 0.406 62.682 62.300 -0.040 0.000 1.077 98 V CB 0.188 31.984 31.823 -0.045 0.000 0.972 98 V HN -0.203 7.980 8.190 -0.012 0.000 0.484 99 Q N 5.345 125.165 119.800 0.034 0.000 2.406 99 Q HA 0.180 4.546 4.340 0.043 0.000 0.244 99 Q C -1.494 174.524 176.000 0.029 0.000 0.884 99 Q CA -0.084 55.748 55.803 0.049 0.000 0.813 99 Q CB 1.367 30.157 28.738 0.087 0.000 1.368 99 Q HN 0.204 8.479 8.270 0.007 0.000 0.439 100 D N 1.209 121.620 120.400 0.019 0.000 2.807 100 D HA 0.023 4.672 4.640 0.015 0.000 0.279 100 D C -1.546 174.759 176.300 0.009 0.000 1.247 100 D CA -0.008 53.999 54.000 0.012 0.000 0.749 100 D CB 1.862 42.664 40.800 0.004 0.000 1.264 100 D HN 0.062 8.443 8.370 0.018 0.000 0.421 101 N N 0.717 119.421 118.700 0.007 0.000 2.492 101 N HA 0.205 4.949 4.740 0.006 0.000 0.289 101 N C -0.844 174.668 175.510 0.002 0.000 1.133 101 N CA -0.106 52.947 53.050 0.005 0.000 0.961 101 N CB 0.986 39.476 38.487 0.005 0.000 1.186 101 N HN 0.011 8.395 8.380 0.007 0.000 0.493 102 V N -1.666 118.249 119.914 0.002 0.000 3.273 102 V HA 0.170 4.290 4.120 -0.000 0.000 0.208 102 V C -1.024 175.070 176.094 0.001 0.000 1.464 102 V CA -0.096 62.204 62.300 0.000 0.000 1.270 102 V CB 1.042 32.864 31.823 -0.001 0.000 1.161 102 V HN 0.238 8.430 8.190 0.003 0.000 0.512 103 N N -0.715 117.986 118.700 0.002 0.000 6.799 103 N HA -0.238 4.503 4.740 0.002 0.000 0.418 103 N C -1.393 174.118 175.510 0.001 0.000 0.942 103 N CA 1.035 54.086 53.050 0.002 0.000 1.476 103 N CB 0.232 38.721 38.487 0.002 0.000 0.802 103 N HN 0.027 8.409 8.380 0.002 0.000 0.350 104 K N 0.477 120.878 120.400 0.002 0.000 2.385 104 K HA 0.206 4.526 4.320 0.001 0.000 0.248 104 K C -0.796 175.805 176.600 0.002 0.000 0.955 104 K CA -0.630 55.658 56.287 0.001 0.000 0.816 104 K CB 1.092 33.593 32.500 0.002 0.000 1.250 104 K HN 0.093 8.344 8.250 0.002 0.000 0.434 105 D N 0.775 121.176 120.400 0.001 0.000 6.013 105 D HA -0.200 4.441 4.640 0.001 0.000 0.242 105 D C -0.092 176.209 176.300 0.001 0.000 1.609 105 D CA 0.496 54.497 54.000 0.001 0.000 1.473 105 D CB 0.235 41.036 40.800 0.002 0.000 0.711 105 D HN 0.060 8.431 8.370 0.001 0.000 0.388 106 A N 0.000 122.820 122.820 0.001 0.000 2.254 106 A HA 0.000 4.320 4.320 0.001 0.000 0.244 106 A CA 0.000 52.037 52.037 0.001 0.000 0.836 106 A CB 0.000 19.000 19.000 0.000 0.000 0.831 106 A HN 0.000 8.150 8.150 0.001 0.000 0.486