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 2k9h_1_A DATA FIRST_RESID 43 DATA SEQUENCE MGSMVCDVCH HECETAKELE SHRQSCINGQ CPYCMTITEA TESALQAHYS DATA SEQUENCE ICKLTGR 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 43 M HA 0.000 4.330 4.480 -0.249 0.000 0.227 43 M C 0.000 176.279 176.300 -0.035 0.000 1.140 43 M CA 0.000 55.337 55.300 0.062 0.000 0.988 43 M CB 0.000 32.699 32.600 0.165 0.000 1.302 44 G N 1.214 109.953 108.800 -0.101 0.000 2.506 44 G HA2 0.234 4.166 3.960 -0.046 0.000 0.292 44 G HA3 0.234 4.144 3.960 -0.083 0.000 0.292 44 G C -0.710 174.137 174.900 -0.088 0.000 1.425 44 G CA 0.358 45.411 45.100 -0.078 0.000 0.788 44 G HN -0.335 7.859 8.290 -0.160 0.000 0.490 45 S N -1.989 113.671 115.700 -0.066 0.000 2.537 45 S HA -0.247 4.192 4.470 -0.053 0.000 0.240 45 S C 0.176 174.729 174.600 -0.078 0.000 0.981 45 S CA 2.211 60.375 58.200 -0.060 0.000 0.948 45 S CB 0.359 63.533 63.200 -0.044 0.000 0.759 45 S HN 0.330 8.607 8.310 -0.055 0.000 0.531 46 M N -0.489 119.048 119.600 -0.106 0.000 2.504 46 M HA 0.200 4.611 4.480 -0.115 0.000 0.370 46 M C -2.308 173.880 176.300 -0.185 0.000 1.110 46 M CA -0.851 54.372 55.300 -0.128 0.000 0.938 46 M CB 1.302 33.835 32.600 -0.111 0.000 1.460 46 M HN -0.553 7.594 8.290 -0.110 0.077 0.535 47 V N -1.511 118.278 119.914 -0.208 0.000 2.604 47 V HA 0.383 4.490 4.120 -0.300 -0.167 0.305 47 V C -0.733 175.204 176.094 -0.261 0.000 1.043 47 V CA -1.965 60.161 62.300 -0.289 0.000 0.888 47 V CB 2.808 34.394 31.823 -0.394 0.000 0.995 47 V HN -0.596 7.489 8.190 -0.174 0.000 0.429 48 C N 6.816 125.968 119.300 -0.248 0.000 2.676 48 C HA -0.055 4.347 4.460 -0.096 0.000 0.416 48 C C 0.894 175.883 174.990 -0.003 0.000 1.299 48 C CA 0.081 59.033 59.018 -0.109 0.000 2.048 48 C CB 1.611 29.324 27.740 -0.045 0.000 2.713 48 C HN 0.411 8.472 8.230 -0.282 0.000 0.624 49 D N 6.592 127.029 120.400 0.061 0.000 2.312 49 D HA -0.116 4.610 4.640 0.143 0.000 0.211 49 D C -0.158 176.240 176.300 0.163 0.000 0.964 49 D CA 2.880 56.950 54.000 0.117 0.000 0.877 49 D CB 0.101 40.949 40.800 0.079 0.000 0.924 49 D HN 0.585 8.985 8.370 0.049 0.000 0.515 50 V N -3.015 117.002 119.914 0.172 0.000 2.870 50 V HA 0.024 4.227 4.120 0.138 0.000 0.232 50 V C 0.635 176.854 176.094 0.208 0.000 1.161 50 V CA 2.004 64.405 62.300 0.168 0.000 1.204 50 V CB 1.507 33.418 31.823 0.147 0.000 1.003 50 V HN -0.607 7.639 8.190 0.168 0.045 0.499 51 C N -3.039 116.419 119.300 0.263 0.000 2.562 51 C HA -0.089 4.523 4.460 0.254 0.000 0.266 51 C C 0.513 175.704 174.990 0.334 0.000 1.382 51 C CA -0.498 58.705 59.018 0.309 0.000 1.742 51 C CB -1.168 26.846 27.740 0.456 0.000 1.812 51 C HN -0.454 7.944 8.230 0.281 0.000 0.559 52 H N -0.228 118.925 119.070 0.139 0.000 2.822 52 H HA -0.392 4.367 4.556 0.046 -0.175 0.295 52 H C -1.029 174.355 175.328 0.093 0.000 1.151 52 H CA 1.722 57.822 56.048 0.086 0.000 1.151 52 H CB -1.985 27.817 29.762 0.066 0.000 1.343 52 H HN -0.164 8.227 8.280 0.288 0.062 0.382 53 H N -1.878 117.196 119.070 0.008 0.000 2.544 53 H HA 0.282 4.833 4.556 -0.009 0.000 0.342 53 H C -1.572 173.616 175.328 -0.233 0.000 1.185 53 H CA -1.679 54.343 56.048 -0.043 0.000 1.264 53 H CB 2.945 32.763 29.762 0.093 0.000 1.607 53 H HN -0.813 7.551 8.280 0.214 0.044 0.550 54 E N 0.172 120.116 120.200 -0.427 0.000 2.369 54 E HA 0.534 4.925 4.350 -0.302 -0.222 0.255 54 E C -1.709 174.752 176.600 -0.231 0.000 1.172 54 E CA -0.856 55.358 56.400 -0.310 0.000 0.932 54 E CB 1.264 30.780 29.700 -0.307 0.000 1.040 54 E HN 0.008 7.739 8.360 -1.047 0.000 0.454 55 C N -0.876 118.279 119.300 -0.242 0.000 2.971 55 C HA 0.141 4.546 4.460 -0.092 0.000 0.310 55 C C -0.139 174.802 174.990 -0.082 0.000 1.285 55 C CA -2.291 56.625 59.018 -0.170 0.000 1.593 55 C CB 2.827 30.419 27.740 -0.246 0.000 2.076 55 C HN -0.034 8.066 8.230 -0.217 0.000 0.472 56 E N 0.908 121.084 120.200 -0.040 0.000 2.204 56 E HA -0.109 4.217 4.350 -0.041 0.000 0.194 56 E C 0.056 176.629 176.600 -0.045 0.000 0.989 56 E CA 2.087 58.461 56.400 -0.042 0.000 0.824 56 E CB 0.253 29.923 29.700 -0.049 0.000 0.756 56 E HN 0.410 8.761 8.360 -0.015 0.000 0.477 57 T N -5.780 108.750 114.554 -0.040 0.000 2.883 57 T HA 0.169 4.498 4.350 -0.036 0.000 0.301 57 T C -0.915 173.765 174.700 -0.034 0.000 1.158 57 T CA -1.623 60.458 62.100 -0.032 0.000 1.007 57 T CB 2.765 71.623 68.868 -0.017 0.000 1.186 57 T HN -0.911 7.287 8.240 -0.034 0.022 0.499 58 A N 0.786 123.587 122.820 -0.032 0.000 2.168 58 A HA -0.027 4.263 4.320 -0.049 0.000 0.215 58 A C 0.795 178.372 177.584 -0.012 0.000 1.152 58 A CA 2.230 54.248 52.037 -0.032 0.000 0.716 58 A CB -0.230 18.752 19.000 -0.031 0.000 0.794 58 A HN 0.469 8.602 8.150 -0.029 0.000 0.465 59 K N -1.818 118.584 120.400 0.004 0.000 2.128 59 K HA -0.077 4.253 4.320 0.018 0.000 0.202 59 K C 2.573 179.202 176.600 0.048 0.000 1.050 59 K CA 1.898 58.198 56.287 0.022 0.000 0.966 59 K CB 0.304 32.818 32.500 0.024 0.000 0.759 59 K HN -0.591 7.601 8.250 0.000 0.058 0.454 60 E N 0.774 121.012 120.200 0.064 0.000 2.274 60 E HA -0.191 4.257 4.350 0.163 0.000 0.194 60 E C 1.832 178.506 176.600 0.125 0.000 0.996 60 E CA 2.187 58.665 56.400 0.129 0.000 0.840 60 E CB -0.549 29.238 29.700 0.145 0.000 0.772 60 E HN -0.167 8.217 8.360 0.041 0.000 0.491 61 L N -0.102 121.149 121.223 0.046 0.000 2.129 61 L HA -0.345 3.970 4.340 -0.043 0.000 0.212 61 L C 0.912 177.813 176.870 0.051 0.000 1.087 61 L CA 3.711 58.550 54.840 -0.002 0.000 0.757 61 L CB -0.032 41.987 42.059 -0.067 0.000 0.896 61 L HN -0.480 7.728 8.230 0.017 0.032 0.434 62 E N -2.796 117.434 120.200 0.050 0.000 2.150 62 E HA -0.349 4.026 4.350 0.042 0.000 0.193 62 E C 1.815 178.457 176.600 0.068 0.000 0.985 62 E CA 2.813 59.242 56.400 0.050 0.000 0.814 62 E CB -0.187 29.534 29.700 0.035 0.000 0.752 62 E HN -0.432 7.931 8.360 0.043 0.023 0.466 63 S N -0.924 114.830 115.700 0.089 0.000 2.414 63 S HA -0.182 4.314 4.470 0.042 0.000 0.227 63 S C 1.436 176.100 174.600 0.107 0.000 1.022 63 S CA 3.124 61.369 58.200 0.076 0.000 0.958 63 S CB -0.114 63.126 63.200 0.066 0.000 0.797 63 S HN -0.516 7.722 8.310 0.103 0.134 0.493 64 H N 3.794 122.889 119.070 0.041 0.000 2.265 64 H HA -0.386 4.208 4.556 0.063 0.000 0.295 64 H C 1.916 177.272 175.328 0.046 0.000 1.084 64 H CA 4.353 60.419 56.048 0.030 0.000 1.261 64 H CB 0.494 30.232 29.762 -0.039 0.000 1.360 64 H HN 0.005 8.354 8.280 0.243 0.077 0.487 65 R N -2.440 118.192 120.500 0.220 0.000 2.105 65 R HA -0.305 4.149 4.340 0.191 0.000 0.239 65 R C 2.591 178.949 176.300 0.097 0.000 1.135 65 R CA 3.378 59.568 56.100 0.151 0.000 0.967 65 R CB -0.907 29.456 30.300 0.106 0.000 0.861 65 R HN -0.488 7.907 8.270 0.208 0.000 0.442 66 Q N -1.234 118.608 119.800 0.070 0.000 2.369 66 Q HA -0.107 4.255 4.340 0.037 0.000 0.206 66 Q C 1.642 177.656 176.000 0.024 0.000 0.963 66 Q CA 2.107 57.933 55.803 0.038 0.000 0.894 66 Q CB -0.578 28.174 28.738 0.024 0.000 0.965 66 Q HN -0.288 8.011 8.270 0.078 0.018 0.475 67 S N -0.115 115.600 115.700 0.025 0.000 2.427 67 S HA 0.009 4.472 4.470 -0.012 0.000 0.224 67 S C 1.643 176.257 174.600 0.024 0.000 1.047 67 S CA 2.846 61.048 58.200 0.004 0.000 0.953 67 S CB 1.120 64.309 63.200 -0.018 0.000 0.824 67 S HN -0.294 7.893 8.310 0.044 0.150 0.502 68 C N 3.318 122.661 119.300 0.072 0.000 2.413 68 C HA -0.258 4.263 4.460 0.103 0.000 0.276 68 C C 2.790 177.823 174.990 0.071 0.000 1.248 68 C CA 4.792 63.877 59.018 0.110 0.000 1.742 68 C CB -1.691 26.170 27.740 0.201 0.000 2.017 68 C HN 0.346 8.627 8.230 0.085 0.000 0.481 69 I N -2.140 118.467 120.570 0.062 0.000 2.657 69 I HA -0.303 3.896 4.170 0.049 0.000 0.261 69 I C -0.110 176.019 176.117 0.021 0.000 1.212 69 I CA 1.974 63.300 61.300 0.043 0.000 1.453 69 I CB -0.007 38.017 38.000 0.040 0.000 1.092 69 I HN -0.131 8.120 8.210 0.070 0.000 0.452 70 N N -1.613 117.093 118.700 0.010 0.000 2.203 70 N HA 0.064 4.800 4.740 -0.007 0.000 0.207 70 N C 0.074 175.570 175.510 -0.024 0.000 1.130 70 N CA -0.023 53.022 53.050 -0.008 0.000 0.861 70 N CB 1.730 40.208 38.487 -0.014 0.000 1.005 70 N HN -0.528 7.685 8.380 0.015 0.176 0.507 71 G N 0.559 109.346 108.800 -0.022 0.000 2.153 71 G HA2 -0.516 3.420 3.960 -0.040 0.000 0.252 71 G HA3 -0.516 3.550 3.960 -0.053 -0.138 0.252 71 G C -1.845 172.992 174.900 -0.105 0.000 0.994 71 G CA 0.701 45.770 45.100 -0.052 0.000 0.698 71 G HN 0.200 8.293 8.290 0.001 0.198 0.521 72 Q N -1.047 118.698 119.800 -0.093 0.000 2.351 72 Q HA 0.833 5.241 4.340 -0.197 -0.186 0.273 72 Q C -1.819 174.111 176.000 -0.117 0.000 1.077 72 Q CA -2.108 53.615 55.803 -0.133 0.000 0.843 72 Q CB 3.862 32.546 28.738 -0.089 0.000 1.367 72 Q HN -0.276 7.834 8.270 -0.050 0.130 0.449 73 C N 3.766 122.968 119.300 -0.164 0.000 2.527 73 C HA 0.456 4.996 4.460 0.132 0.000 0.396 73 C C -0.333 174.675 174.990 0.029 0.000 1.289 73 C CA -3.585 55.431 59.018 -0.004 0.000 2.047 73 C CB 0.500 28.241 27.740 0.001 0.000 2.568 73 C HN 0.265 8.353 8.230 -0.236 0.000 0.573 74 P HA -0.086 4.278 4.420 -0.094 0.000 0.228 74 P C -1.200 176.005 177.300 -0.159 0.000 1.151 74 P CA 1.956 65.040 63.100 -0.027 0.000 0.770 74 P CB 0.095 31.826 31.700 0.052 0.000 0.786 75 Y N -4.582 115.745 120.300 0.045 0.000 2.731 75 Y HA 0.097 4.666 4.550 0.031 0.000 0.269 75 Y C 1.084 177.010 175.900 0.044 0.000 1.156 75 Y CA 1.718 59.845 58.100 0.045 0.000 1.191 75 Y CB 1.854 40.347 38.460 0.055 0.000 1.382 75 Y HN -0.623 7.760 8.280 0.260 0.052 0.477 76 C N -2.080 117.348 119.300 0.213 0.000 2.562 76 C HA 0.214 4.750 4.460 0.126 0.000 0.266 76 C C 0.466 175.489 174.990 0.055 0.000 1.382 76 C CA -0.306 58.793 59.018 0.135 0.000 1.742 76 C CB 0.866 28.703 27.740 0.163 0.000 1.812 76 C HN -0.247 8.138 8.230 0.257 0.000 0.559 77 M N -3.509 116.101 119.600 0.017 0.000 2.875 77 M HA -0.385 4.210 4.480 -0.056 -0.149 0.178 77 M C -0.137 176.111 176.300 -0.087 0.000 0.644 77 M CA 0.424 55.699 55.300 -0.041 0.000 0.665 77 M CB -3.367 29.213 32.600 -0.034 0.000 2.406 77 M HN -0.176 8.067 8.290 0.044 0.073 0.333 78 T N 0.908 115.386 114.554 -0.126 0.000 2.946 78 T HA -0.266 4.006 4.350 -0.130 0.000 0.311 78 T C -1.439 173.088 174.700 -0.289 0.000 1.063 78 T CA 2.028 64.001 62.100 -0.211 0.000 1.139 78 T CB 0.611 69.308 68.868 -0.285 0.000 0.994 78 T HN -0.882 7.227 8.240 -0.081 0.082 0.547 79 I N 3.253 123.696 120.570 -0.213 0.000 2.509 79 I HA 0.731 4.949 4.170 -0.210 -0.174 0.293 79 I C -0.587 175.429 176.117 -0.169 0.000 1.020 79 I CA -1.115 60.076 61.300 -0.181 0.000 1.088 79 I CB 3.154 41.088 38.000 -0.111 0.000 1.267 79 I HN 0.156 8.270 8.210 -0.161 0.000 0.430 80 T N 4.756 119.214 114.554 -0.160 0.000 2.618 80 T HA 0.339 4.635 4.350 -0.090 0.000 0.293 80 T C -1.659 172.992 174.700 -0.082 0.000 1.093 80 T CA -2.618 59.412 62.100 -0.117 0.000 1.061 80 T CB 2.022 70.808 68.868 -0.137 0.000 1.498 80 T HN 0.815 8.956 8.240 -0.164 0.000 0.494 81 E N 0.520 120.686 120.200 -0.056 0.000 2.392 81 E HA -0.055 4.276 4.350 -0.031 0.000 0.264 81 E C -0.184 176.400 176.600 -0.028 0.000 1.024 81 E CA 0.665 57.044 56.400 -0.034 0.000 0.903 81 E CB 0.626 30.314 29.700 -0.020 0.000 0.963 81 E HN 0.262 8.590 8.360 -0.054 0.000 0.432 82 A N 6.112 128.923 122.820 -0.014 0.000 2.604 82 A HA 0.042 4.364 4.320 0.004 0.000 0.248 82 A C -0.548 177.050 177.584 0.023 0.000 1.466 82 A CA -0.469 51.571 52.037 0.004 0.000 1.222 82 A CB -1.219 17.784 19.000 0.005 0.000 0.945 82 A HN 0.376 8.518 8.150 -0.014 0.000 0.600 83 T N -3.356 111.212 114.554 0.023 0.000 2.885 83 T HA 0.219 4.593 4.350 0.041 0.000 0.285 83 T C 0.705 175.440 174.700 0.058 0.000 1.019 83 T CA -1.864 60.257 62.100 0.036 0.000 1.010 83 T CB 3.288 72.170 68.868 0.023 0.000 1.022 83 T HN -0.556 7.575 8.240 0.010 0.115 0.466 84 E N 4.693 124.939 120.200 0.077 0.000 2.118 84 E HA -0.381 4.061 4.350 0.153 0.000 0.195 84 E C 1.801 178.460 176.600 0.100 0.000 0.992 84 E CA 3.712 60.180 56.400 0.114 0.000 0.804 84 E CB -0.875 28.895 29.700 0.117 0.000 0.741 84 E HN 0.686 9.085 8.360 0.064 0.000 0.458 85 S N 0.556 116.294 115.700 0.065 0.000 2.368 85 S HA -0.289 4.219 4.470 0.063 0.000 0.225 85 S C 1.807 176.430 174.600 0.038 0.000 1.030 85 S CA 2.790 61.021 58.200 0.052 0.000 0.999 85 S CB -0.294 62.926 63.200 0.034 0.000 0.844 85 S HN 0.093 8.424 8.310 0.053 0.011 0.459 86 A N 1.662 124.495 122.820 0.022 0.000 1.898 86 A HA -0.194 4.124 4.320 -0.004 0.000 0.214 86 A C 1.705 179.272 177.584 -0.028 0.000 1.183 86 A CA 2.578 54.612 52.037 -0.005 0.000 0.622 86 A CB -0.421 18.568 19.000 -0.018 0.000 0.824 86 A HN -0.777 7.388 8.150 0.025 0.000 0.444 87 L N -1.761 119.453 121.223 -0.016 0.000 2.056 87 L HA -0.510 3.678 4.340 -0.253 0.000 0.207 87 L C 2.302 179.151 176.870 -0.035 0.000 1.078 87 L CA 3.245 58.039 54.840 -0.075 0.000 0.749 87 L CB -0.290 41.829 42.059 0.100 0.000 0.901 87 L HN 0.095 8.339 8.230 0.024 0.000 0.433 88 Q N -1.630 118.236 119.800 0.111 0.000 2.084 88 Q HA -0.419 4.035 4.340 0.189 0.000 0.202 88 Q C 2.693 178.717 176.000 0.039 0.000 0.978 88 Q CA 3.469 59.358 55.803 0.144 0.000 0.844 88 Q CB -0.434 28.422 28.738 0.197 0.000 0.898 88 Q HN 0.422 8.658 8.270 0.122 0.107 0.426 89 A N -1.396 121.432 122.820 0.014 0.000 1.933 89 A HA -0.271 4.055 4.320 0.009 0.000 0.218 89 A C 1.148 178.694 177.584 -0.062 0.000 1.175 89 A CA 2.687 54.719 52.037 -0.007 0.000 0.628 89 A CB -0.637 18.364 19.000 0.002 0.000 0.814 89 A HN -0.594 7.570 8.150 0.024 0.000 0.444 90 H N -0.675 118.272 119.070 -0.204 0.000 2.307 90 H HA -0.225 4.220 4.556 -0.186 0.000 0.303 90 H C 2.643 177.811 175.328 -0.266 0.000 1.073 90 H CA 3.569 59.442 56.048 -0.292 0.000 1.338 90 H CB 0.456 29.924 29.762 -0.491 0.000 1.389 90 H HN -0.671 7.478 8.280 -0.072 0.089 0.503 91 Y N -2.295 117.818 120.300 -0.312 0.000 2.483 91 Y HA -0.064 4.246 4.550 -0.399 0.000 0.291 91 Y C 2.239 177.927 175.900 -0.353 0.000 1.143 91 Y CA 1.715 59.541 58.100 -0.456 0.000 1.289 91 Y CB -1.001 37.009 38.460 -0.751 0.000 0.983 91 Y HN 0.320 8.302 8.280 -0.496 0.000 0.556 92 S N -1.250 114.403 115.700 -0.079 0.000 2.442 92 S HA -0.192 4.378 4.470 0.167 0.000 0.236 92 S C 0.737 175.331 174.600 -0.009 0.000 1.007 92 S CA 2.946 61.172 58.200 0.043 0.000 0.965 92 S CB 0.316 63.545 63.200 0.049 0.000 0.773 92 S HN -0.169 8.040 8.310 -0.110 0.035 0.504 93 I N -8.991 111.516 120.570 -0.105 0.000 4.240 93 I HA 0.219 4.359 4.170 -0.049 0.000 0.331 93 I C -1.401 174.630 176.117 -0.143 0.000 1.381 93 I CA -1.279 59.957 61.300 -0.107 0.000 1.136 93 I CB 1.493 39.431 38.000 -0.103 0.000 1.137 93 I HN -0.453 7.483 8.210 -0.197 0.155 0.411 94 C N 2.215 121.404 119.300 -0.185 0.000 2.369 94 C HA 0.208 4.621 4.460 -0.078 0.000 0.322 94 C C -0.046 174.966 174.990 0.035 0.000 1.258 94 C CA -0.593 58.355 59.018 -0.117 0.000 1.487 94 C CB 1.476 29.029 27.740 -0.312 0.000 2.165 94 C HN -0.757 7.234 8.230 -0.193 0.123 0.483 95 K N 5.742 126.166 120.400 0.041 0.000 2.483 95 K HA 0.238 4.602 4.320 0.072 0.000 0.206 95 K C 0.697 177.306 176.600 0.015 0.000 1.086 95 K CA -0.552 55.762 56.287 0.044 0.000 1.052 95 K CB 0.532 33.048 32.500 0.026 0.000 0.904 95 K HN 0.418 8.680 8.250 0.021 0.000 0.557 96 L N -0.694 120.550 121.223 0.035 0.000 2.456 96 L HA -0.148 4.159 4.340 -0.055 0.000 0.224 96 L C 1.429 178.252 176.870 -0.079 0.000 1.148 96 L CA 1.978 56.819 54.840 0.001 0.000 0.825 96 L CB -0.330 41.780 42.059 0.085 0.000 0.937 96 L HN -0.550 7.720 8.230 0.066 0.000 0.450 97 T N -5.512 109.068 114.554 0.043 0.000 2.896 97 T HA -0.296 4.262 4.350 0.347 0.000 0.270 97 T C 0.769 175.387 174.700 -0.137 0.000 1.104 97 T CA 2.057 64.224 62.100 0.112 0.000 1.115 97 T CB -0.463 68.512 68.868 0.177 0.000 0.843 97 T HN 0.047 8.281 8.240 0.102 0.067 0.523 98 G N -1.242 107.356 108.800 -0.336 0.000 5.542 98 G HA2 0.175 3.777 3.960 -0.595 0.000 0.207 98 G HA3 0.175 4.025 3.960 -0.183 0.000 0.207 98 G C -1.692 173.013 174.900 -0.325 0.000 0.764 98 G CA 0.137 45.010 45.100 -0.377 0.000 0.692 98 G HN -0.714 7.348 8.290 -0.250 0.079 0.330 99 R N 0.000 120.273 120.500 -0.379 0.000 2.786 99 R HA 0.000 4.244 4.340 -0.159 0.000 0.208 99 R CA 0.000 55.976 56.100 -0.207 0.000 0.921 99 R CB 0.000 30.231 30.300 -0.115 0.000 0.687 99 R HN 0.000 7.845 8.270 -0.538 0.102 0.535