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_A 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 4.344 4.350 -0.010 0.000 0.228 50 T C 0.000 174.692 174.700 -0.013 0.000 1.109 50 T CA 0.000 62.093 62.100 -0.011 0.000 1.349 50 T CB 0.000 68.855 68.868 -0.022 0.000 0.612 51 R N 3.021 123.512 120.500 -0.016 0.000 2.390 51 R HA 0.290 4.633 4.340 0.006 0.000 0.291 51 R C -1.328 174.942 176.300 -0.049 0.000 1.070 51 R CA 0.276 56.368 56.100 -0.013 0.000 1.014 51 R CB 0.525 30.821 30.300 -0.006 0.000 1.007 51 R HN 0.312 8.573 8.270 -0.016 0.000 0.466 52 A N 2.184 124.970 122.820 -0.056 0.000 2.775 52 A HA 0.046 4.309 4.320 -0.095 0.000 0.305 52 A C -2.075 175.468 177.584 -0.069 0.000 1.082 52 A CA -0.333 51.618 52.037 -0.143 0.000 0.591 52 A CB 1.218 20.027 19.000 -0.318 0.000 1.472 52 A HN 0.231 8.381 8.150 0.000 0.000 0.636 53 H N -2.328 116.740 119.070 -0.004 0.000 4.560 53 H HA -0.262 4.291 4.556 -0.005 0.000 0.259 53 H C -0.592 174.733 175.328 -0.005 0.000 0.556 53 H CA 0.192 56.237 56.048 -0.005 0.000 0.698 53 H CB -0.023 29.736 29.762 -0.004 0.000 1.001 53 H HN 0.133 8.216 8.280 -0.329 0.000 0.304 54 L N -3.754 117.549 121.223 0.135 0.000 7.140 54 L HA -0.482 3.888 4.340 0.050 0.000 0.053 54 L C 1.925 178.818 176.870 0.037 0.000 1.700 54 L CA 1.603 56.482 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 8.668 8.230 0.162 0.000 1.118 55 T N -0.673 113.896 114.554 0.024 0.000 10.555 55 T HA -0.528 3.828 4.350 0.009 0.000 0.353 55 T C 1.458 176.163 174.700 0.007 0.000 1.522 55 T CA 3.134 65.241 62.100 0.012 0.000 2.084 55 T CB -0.874 67.999 68.868 0.009 0.000 2.477 55 T HN 0.039 8.394 8.240 0.025 -0.100 0.766 56 E N 1.406 121.609 120.200 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 2.697 59.097 56.400 0.001 0.000 0.808 56 E CB -0.513 29.183 29.700 -0.007 0.000 0.764 56 E HN 0.262 8.624 8.360 0.003 0.000 0.449 57 V N -1.451 118.470 119.914 0.012 0.000 2.332 57 V HA -0.474 3.652 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 3.911 66.222 62.300 0.018 0.000 1.038 57 V CB -0.536 31.310 31.823 0.039 0.000 0.651 57 V HN -0.251 7.946 8.190 0.012 0.000 0.450 58 E N -0.832 119.378 120.200 0.017 0.000 2.058 58 E HA -0.419 3.934 4.350 0.006 0.000 0.194 58 E C 2.437 179.036 176.600 -0.002 0.000 0.997 58 E CA 3.229 59.634 56.400 0.008 0.000 0.801 58 E CB -0.786 28.920 29.700 0.010 0.000 0.746 58 E HN -0.362 7.871 8.360 0.024 0.142 0.450 59 S N -0.862 114.837 115.700 -0.001 0.000 2.469 59 S HA -0.239 4.226 4.470 -0.009 0.000 0.238 59 S C 1.939 176.534 174.600 -0.008 0.000 0.998 59 S CA 2.645 60.841 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 -0.272 8.040 8.310 0.003 0.000 0.514 60 R N 2.598 123.095 120.500 -0.005 0.000 2.065 60 R HA -0.177 4.160 4.340 -0.005 0.000 0.224 60 R C 2.012 178.305 176.300 -0.012 0.000 1.161 60 R CA 3.017 59.114 56.100 -0.005 0.000 0.923 60 R CB -0.168 30.132 30.300 -0.000 0.000 0.822 60 R HN -0.731 7.408 8.270 -0.001 0.131 0.437 61 L N -1.857 119.359 121.223 -0.012 0.000 2.191 61 L HA -0.216 4.112 4.340 -0.020 0.000 0.212 61 L C 2.378 179.225 176.870 -0.037 0.000 1.103 61 L CA 2.694 57.522 54.840 -0.021 0.000 0.769 61 L CB -1.179 40.871 42.059 -0.016 0.000 0.908 61 L HN -0.191 8.035 8.230 -0.006 0.000 0.438 62 E N -0.531 119.649 120.200 -0.034 0.000 2.106 62 E HA -0.345 3.969 4.350 -0.061 0.000 0.192 62 E C 2.079 178.645 176.600 -0.057 0.000 0.984 62 E CA 3.356 59.728 56.400 -0.047 0.000 0.806 62 E CB -0.124 29.556 29.700 -0.032 0.000 0.750 62 E HN -0.169 8.144 8.360 -0.023 0.033 0.458 63 R N -0.877 119.601 120.500 -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 -0.038 0.000 1.111 63 R CA 2.476 58.559 56.100 -0.030 0.000 0.976 63 R CB -0.268 30.024 30.300 -0.013 0.000 0.870 63 R HN -0.445 7.599 8.270 -0.026 0.210 0.445 64 L N -1.578 119.618 121.223 -0.044 0.000 2.217 64 L HA -0.166 4.160 4.340 -0.022 0.000 0.211 64 L C 1.437 178.244 176.870 -0.104 0.000 1.107 64 L CA 3.025 57.838 54.840 -0.045 0.000 0.783 64 L CB 0.065 42.106 42.059 -0.030 0.000 0.919 64 L HN -0.133 7.934 8.230 -0.039 0.139 0.442 65 E N -1.192 118.919 120.200 -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 2.794 59.031 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 -0.422 7.718 8.360 -0.108 0.155 0.467 66 Q N -2.306 117.319 119.800 -0.292 0.000 2.311 66 Q HA -0.158 3.975 4.340 -0.346 0.000 0.203 66 Q C 1.844 177.842 176.000 -0.003 0.000 0.954 66 Q CA 1.812 57.487 55.803 -0.212 0.000 0.885 66 Q CB 0.358 29.071 28.738 -0.041 0.000 0.963 66 Q HN -0.443 7.602 8.270 -0.169 0.123 0.471 67 L N -1.834 119.395 121.223 0.010 0.000 2.341 67 L HA -0.187 4.310 4.340 0.260 0.000 0.214 67 L C -0.823 176.289 176.870 0.402 0.000 1.115 67 L CA 1.079 56.038 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 -0.646 7.395 8.230 -0.079 0.141 0.452 68 F N -5.290 114.697 119.950 0.061 0.000 2.182 68 F HA -0.343 4.225 4.527 0.068 0.000 0.318 68 F C -0.992 174.842 175.800 0.056 0.000 0.140 68 F CA 1.231 59.277 58.000 0.078 0.000 0.912 68 F CB -1.080 38.006 39.000 0.143 0.000 4.133 68 F HN -0.799 7.229 8.300 -0.231 0.133 0.139 69 L N -1.081 120.297 121.223 0.257 0.000 2.920 69 L HA 0.217 4.631 4.340 0.125 0.000 0.168 69 L C -0.528 176.412 176.870 0.117 0.000 1.141 69 L CA 1.281 56.205 54.840 0.140 0.000 0.859 69 L CB 1.692 43.802 42.059 0.084 0.000 1.398 69 L HN 0.115 8.536 8.230 0.318 0.000 0.517 70 L N -0.595 120.689 121.223 0.101 0.000 3.096 70 L HA 0.194 4.560 4.340 0.043 0.000 0.272 70 L C -0.247 176.636 176.870 0.022 0.000 1.311 70 L CA -0.092 54.778 54.840 0.051 0.000 0.943 70 L CB -0.242 41.835 42.059 0.029 0.000 1.348 70 L HN -0.213 8.086 8.230 0.115 0.000 0.562 71 I N -1.514 119.075 120.570 0.031 0.000 3.746 71 I HA -0.025 4.051 4.170 -0.156 0.000 0.262 71 I C -0.175 175.730 176.117 -0.353 0.000 1.153 71 I CA 0.229 61.455 61.300 -0.123 0.000 1.395 71 I CB 1.845 39.855 38.000 0.018 0.000 1.589 71 I HN -0.398 7.875 8.210 0.105 0.000 0.441 72 F N 0.484 120.308 119.950 -0.209 0.000 2.325 72 F HA 0.381 4.777 4.527 -0.218 0.000 0.369 72 F C -0.976 174.745 175.800 -0.133 0.000 1.095 72 F CA -3.037 54.796 58.000 -0.278 0.000 1.082 72 F CB 1.684 40.319 39.000 -0.608 0.000 1.289 72 F HN -0.320 7.986 8.300 0.009 0.000 0.462 73 P HA -0.072 4.383 4.420 0.058 0.000 0.214 73 P C -0.181 177.158 177.300 0.066 0.000 1.162 73 P CA 1.223 64.360 63.100 0.061 0.000 0.874 73 P CB 0.708 32.426 31.700 0.030 0.000 0.784 74 R N -4.450 116.093 120.500 0.072 0.000 2.937 74 R HA 0.013 4.366 4.340 0.022 0.000 0.036 74 R C -1.898 174.420 176.300 0.030 0.000 0.809 74 R CA 0.098 56.220 56.100 0.037 0.000 2.974 74 R CB 0.737 31.052 30.300 0.025 0.000 1.162 74 R HN 0.129 8.458 8.270 0.099 0.000 0.519 75 E N -0.131 120.097 120.200 0.046 0.000 2.879 75 E HA 0.320 4.706 4.350 0.059 0.000 0.345 75 E C -2.151 174.472 176.600 0.038 0.000 0.955 75 E CA -0.485 55.939 56.400 0.040 0.000 0.801 75 E CB 2.472 32.178 29.700 0.011 0.000 1.324 75 E HN -0.264 8.123 8.360 0.046 0.000 0.417 76 D N 3.981 124.410 120.400 0.049 0.000 2.435 76 D HA 0.074 4.726 4.640 0.019 0.000 0.159 76 D C -0.706 175.610 176.300 0.027 0.000 1.452 76 D CA 0.442 54.458 54.000 0.027 0.000 1.417 76 D CB 0.305 41.114 40.800 0.014 0.000 2.058 76 D HN 0.391 8.806 8.370 0.075 0.000 0.311 77 L N -1.728 119.516 121.223 0.035 0.000 4.937 77 L HA -0.285 4.076 4.340 0.035 0.000 0.422 77 L C -0.373 176.497 176.870 0.001 0.000 1.059 77 L CA 1.086 55.943 54.840 0.028 0.000 1.111 77 L CB -0.685 41.396 42.059 0.036 0.000 2.033 77 L HN -0.271 7.984 8.230 0.042 0.000 0.708 78 D N -2.375 118.020 120.400 -0.008 0.000 2.318 78 D HA 0.061 4.692 4.640 -0.014 0.000 0.294 78 D C 1.349 177.635 176.300 -0.023 0.000 1.091 78 D CA 0.513 54.505 54.000 -0.013 0.000 0.883 78 D CB 0.755 41.551 40.800 -0.006 0.000 1.545 78 D HN -0.130 8.161 8.370 -0.005 0.076 0.513 79 M N 0.522 120.107 119.600 -0.026 0.000 2.267 79 M HA -0.281 4.184 4.480 -0.025 0.000 0.263 79 M C 1.935 178.205 176.300 -0.050 0.000 1.063 79 M CA 3.152 58.432 55.300 -0.033 0.000 1.090 79 M CB -0.555 32.027 32.600 -0.030 0.000 1.392 79 M HN -0.021 8.257 8.290 -0.020 0.000 0.422 80 I N -1.427 119.101 120.570 -0.071 0.000 2.094 80 I HA -0.327 3.782 4.170 -0.102 0.000 0.234 80 I C 2.020 178.100 176.117 -0.063 0.000 1.063 80 I CA 3.192 64.437 61.300 -0.092 0.000 1.328 80 I CB -2.102 35.817 38.000 -0.135 0.000 1.058 80 I HN -0.127 8.010 8.210 -0.069 0.032 0.400 81 L N -4.491 116.703 121.223 -0.049 0.000 2.353 81 L HA -0.292 4.026 4.340 -0.036 0.000 0.220 81 L C 1.815 178.669 176.870 -0.027 0.000 1.133 81 L CA 2.930 57.750 54.840 -0.035 0.000 0.798 81 L CB -1.079 40.964 42.059 -0.026 0.000 0.922 81 L HN -0.366 7.834 8.230 -0.050 0.000 0.445 82 K N -1.900 118.484 120.400 -0.028 0.000 2.186 82 K HA -0.116 4.193 4.320 -0.017 0.000 0.202 82 K C 1.213 177.800 176.600 -0.022 0.000 1.052 82 K CA 2.622 58.897 56.287 -0.021 0.000 0.965 82 K CB 0.079 32.568 32.500 -0.018 0.000 0.746 82 K HN -0.295 7.786 8.250 -0.032 0.150 0.457 83 M N -3.710 115.872 119.600 -0.029 0.000 2.514 83 M HA -0.063 4.404 4.480 -0.022 0.000 0.258 83 M C 0.745 177.029 176.300 -0.027 0.000 1.119 83 M CA 2.291 57.575 55.300 -0.027 0.000 1.111 83 M CB 0.554 33.134 32.600 -0.033 0.000 1.390 83 M HN -0.560 7.601 8.290 -0.036 0.108 0.475 84 D N -1.893 118.489 120.400 -0.030 0.000 2.259 84 D HA 0.090 4.714 4.640 -0.025 0.000 0.216 84 D C 0.347 176.635 176.300 -0.021 0.000 0.961 84 D CA 1.605 55.588 54.000 -0.027 0.000 0.878 84 D CB 1.530 42.310 40.800 -0.033 0.000 1.009 84 D HN -0.330 7.883 8.370 -0.033 0.136 0.490 85 S N 0.871 116.559 115.700 -0.020 0.000 2.537 85 S HA 0.017 4.478 4.470 -0.015 0.000 0.275 85 S C 0.228 174.820 174.600 -0.013 0.000 1.272 85 S CA 0.192 58.383 58.200 -0.016 0.000 1.050 85 S CB 1.385 64.576 63.200 -0.015 0.000 0.961 85 S HN -0.251 7.932 8.310 -0.022 0.113 0.496 86 L N 3.546 124.762 121.223 -0.012 0.000 2.653 86 L HA 0.104 4.438 4.340 -0.010 0.000 0.232 86 L C -0.138 176.727 176.870 -0.009 0.000 1.169 86 L CA -0.963 53.871 54.840 -0.010 0.000 0.951 86 L CB -1.023 41.030 42.059 -0.010 0.000 1.181 86 L HN 0.377 8.600 8.230 -0.012 0.000 0.460 87 R N -4.464 116.031 120.500 -0.009 0.000 3.863 87 R HA -0.398 3.938 4.340 -0.006 0.000 0.313 87 R C -0.252 176.044 176.300 -0.007 0.000 1.202 87 R CA 0.962 57.058 56.100 -0.006 0.000 0.852 87 R CB -1.867 28.430 30.300 -0.004 0.000 1.292 87 R HN -0.546 7.621 8.270 -0.010 0.098 0.519 88 D N -3.279 117.116 120.400 -0.009 0.000 2.348 88 D HA -0.148 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 2.311 56.304 54.000 -0.012 0.000 0.889 88 D CB -0.006 40.786 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 -0.242 120.322 120.570 -0.011 0.000 2.512 89 I HA -0.103 4.058 4.170 -0.016 0.000 0.247 89 I C 1.517 177.631 176.117 -0.006 0.000 1.094 89 I CA 2.197 63.490 61.300 -0.011 0.000 1.427 89 I CB -0.090 37.904 38.000 -0.009 0.000 1.149 89 I HN -0.550 7.589 8.210 -0.009 0.065 0.438 90 E N 0.063 120.262 120.200 -0.002 0.000 2.265 90 E HA -0.321 4.033 4.350 0.007 0.000 0.196 90 E C 1.530 178.133 176.600 0.006 0.000 0.996 90 E CA 2.905 59.307 56.400 0.004 0.000 0.832 90 E CB -0.320 29.381 29.700 0.003 0.000 0.756 90 E HN 0.364 8.721 8.360 -0.004 0.000 0.491 91 A N -0.484 122.337 122.820 0.001 0.000 1.887 91 A HA -0.055 4.270 4.320 0.008 0.000 0.212 91 A C 1.695 179.276 177.584 -0.004 0.000 1.198 91 A CA 2.504 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 -0.185 7.995 8.150 -0.003 -0.033 0.449 92 L N -1.931 119.282 121.223 -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 2.633 57.451 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 -2.639 118.575 121.223 -0.015 0.000 2.253 93 L HA -0.137 4.193 4.340 -0.017 0.000 0.205 93 L C 1.565 178.467 176.870 0.053 0.000 1.078 93 L CA 2.700 57.544 54.840 0.008 0.000 0.805 93 L CB 0.245 42.314 42.059 0.017 0.000 0.963 93 L HN -0.117 8.068 8.230 -0.007 0.041 0.459 94 T N -0.005 114.574 114.554 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 3.758 65.893 62.100 0.058 0.000 1.118 94 T CB -0.251 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 -1.718 107.125 108.800 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 -0.637 174.322 174.900 0.098 0.000 1.067 95 G CA 0.321 45.476 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 0.941 122.116 121.223 -0.080 0.000 2.607 96 L HA 0.349 4.359 4.340 -0.549 0.000 0.228 96 L C -1.292 174.991 176.870 -0.979 0.000 1.123 96 L CA -0.707 53.850 54.840 -0.471 0.000 0.890 96 L CB 1.224 43.080 42.059 -0.340 0.000 1.103 96 L HN -0.652 7.434 8.230 -0.056 0.110 0.468 97 F N -4.239 115.710 119.950 -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 56.948 58.000 -0.001 0.000 0.870 97 F CB -2.641 36.359 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 -0.520 119.378 119.914 -0.027 0.000 2.715 98 V HA -0.186 3.871 4.120 -0.104 0.000 0.299 98 V C 0.402 176.518 176.094 0.038 0.000 1.054 98 V CA 0.403 62.679 62.300 -0.040 0.000 1.077 98 V CB 0.190 31.986 31.823 -0.045 0.000 0.972 98 V HN -0.202 7.981 8.190 -0.012 0.000 0.484 99 Q N 5.332 125.153 119.800 0.034 0.000 2.406 99 Q HA 0.180 4.545 4.340 0.043 0.000 0.244 99 Q C -1.495 174.522 176.000 0.029 0.000 0.884 99 Q CA -0.083 55.749 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 1.212 121.623 120.400 0.019 0.000 2.807 100 D HA 0.024 4.673 4.640 0.015 0.000 0.279 100 D C -1.545 174.760 176.300 0.009 0.000 1.247 100 D CA -0.009 53.998 54.000 0.012 0.000 0.749 100 D CB 1.864 42.667 40.800 0.004 0.000 1.264 100 D HN 0.063 8.444 8.370 0.018 0.000 0.421 101 N N 0.721 119.425 118.700 0.007 0.000 2.492 101 N HA 0.206 4.950 4.740 0.006 0.000 0.289 101 N C -0.832 174.679 175.510 0.002 0.000 1.133 101 N CA -0.105 52.949 53.050 0.005 0.000 0.961 101 N CB 0.982 39.472 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 -1.456 118.460 119.914 0.002 0.000 3.273 102 V HA 0.168 4.288 4.120 -0.000 0.000 0.208 102 V C -0.873 175.222 176.094 0.001 0.000 1.464 102 V CA -0.060 62.241 62.300 0.000 0.000 1.270 102 V CB 0.933 32.756 31.823 -0.001 0.000 1.161 102 V HN 0.240 8.432 8.190 0.003 0.000 0.512 103 N N -0.694 118.007 118.700 0.002 0.000 6.799 103 N HA -0.207 4.534 4.740 0.002 0.000 0.418 103 N C -1.542 173.969 175.510 0.001 0.000 0.942 103 N CA 1.055 54.107 53.050 0.002 0.000 1.476 103 N CB 0.219 38.708 38.487 0.002 0.000 0.802 103 N HN -0.009 8.372 8.380 0.002 0.000 0.350 104 K N -0.684 119.717 120.400 0.002 0.000 2.385 104 K HA 0.211 4.532 4.320 0.001 0.000 0.248 104 K C -0.636 175.965 176.600 0.002 0.000 0.955 104 K CA -0.482 55.806 56.287 0.001 0.000 0.816 104 K CB 1.155 33.656 32.500 0.002 0.000 1.250 104 K HN -0.071 8.180 8.250 0.002 0.000 0.434 105 D N 0.702 121.103 120.400 0.001 0.000 6.013 105 D HA -0.210 4.431 4.640 0.001 0.000 0.242 105 D C -0.041 176.259 176.300 0.001 0.000 1.609 105 D CA 0.357 54.358 54.000 0.001 0.000 1.473 105 D CB 0.305 41.106 40.800 0.002 0.000 0.711 105 D HN 0.177 8.548 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