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 2ayj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPLTDPAKLQ IVQQRVFLKK VCRKCGALNP IRATKCRRCH STNLRLKKKE DATA SEQUENCE LPTKKG 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 1 M HA 0.000 4.482 4.480 0.004 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 P HA -0.157 4.264 4.420 0.002 0.000 0.218 2 P C -0.237 177.065 177.300 0.003 0.000 1.152 2 P CA 1.993 65.094 63.100 0.002 0.000 0.857 2 P CB 0.072 31.773 31.700 0.002 0.000 0.787 3 L N -0.856 120.369 121.223 0.003 0.000 2.404 3 L HA 0.014 4.356 4.340 0.003 0.000 0.277 3 L C -0.706 176.167 176.870 0.004 0.000 1.184 3 L CA -0.445 54.397 54.840 0.004 0.000 1.013 3 L CB -0.895 41.166 42.059 0.004 0.000 1.318 3 L HN -0.437 7.788 8.230 0.003 0.007 0.435 4 T N 6.320 120.876 114.554 0.004 0.000 3.151 4 T HA 0.124 4.477 4.350 0.005 0.000 0.332 4 T C -0.336 174.367 174.700 0.005 0.000 1.245 4 T CA -0.270 61.833 62.100 0.004 0.000 1.019 4 T CB -0.972 67.898 68.868 0.004 0.000 1.109 4 T HN -0.102 8.140 8.240 0.003 0.000 0.621 5 D N 6.832 127.235 120.400 0.005 0.000 2.371 5 D HA 0.180 4.822 4.640 0.005 0.000 0.242 5 D C -0.279 176.024 176.300 0.006 0.000 1.218 5 D CA -1.542 52.462 54.000 0.005 0.000 0.945 5 D CB -0.451 40.353 40.800 0.006 0.000 1.137 5 D HN -0.519 7.854 8.370 0.006 0.000 0.464 6 P HA -0.152 4.271 4.420 0.005 0.000 0.213 6 P C -1.319 175.985 177.300 0.006 0.000 1.170 6 P CA 0.976 64.079 63.100 0.005 0.000 0.893 6 P CB 0.293 31.996 31.700 0.005 0.000 0.784 7 A N -3.099 119.725 122.820 0.007 0.000 2.364 7 A HA -0.039 4.326 4.320 0.009 -0.040 0.303 7 A C -1.078 176.511 177.584 0.008 0.000 1.078 7 A CA -0.336 51.706 52.037 0.008 0.000 0.970 7 A CB 0.996 20.002 19.000 0.009 0.000 1.497 7 A HN -0.559 7.595 8.150 0.006 0.000 0.376 8 K N 1.913 122.319 120.400 0.009 0.000 2.273 8 K HA 0.110 4.434 4.320 0.007 0.000 0.240 8 K C 0.752 177.358 176.600 0.009 0.000 1.056 8 K CA -1.616 54.676 56.287 0.008 0.000 0.910 8 K CB 0.804 33.309 32.500 0.009 0.000 1.196 8 K HN 0.113 8.589 8.250 0.010 -0.220 0.509 9 L N -0.789 120.439 121.223 0.008 0.000 2.718 9 L HA -0.098 4.246 4.340 0.007 0.000 0.242 9 L C -0.687 176.188 176.870 0.008 0.000 1.203 9 L CA -0.188 54.656 54.840 0.007 0.000 1.011 9 L CB -1.259 40.803 42.059 0.003 0.000 1.250 9 L HN 0.206 8.440 8.230 0.007 0.000 0.437 10 Q N -1.233 118.575 119.800 0.013 0.000 2.712 10 Q HA 0.186 4.535 4.340 0.014 0.000 0.267 10 Q C -0.164 175.852 176.000 0.027 0.000 1.062 10 Q CA -1.197 54.617 55.803 0.017 0.000 0.888 10 Q CB 3.259 32.007 28.738 0.017 0.000 1.374 10 Q HN -0.626 7.511 8.270 0.013 0.140 0.498 11 I N -5.012 115.581 120.570 0.038 0.000 3.334 11 I HA -0.178 4.029 4.170 0.062 0.000 0.282 11 I C 0.090 176.232 176.117 0.041 0.000 1.313 11 I CA 1.656 62.989 61.300 0.055 0.000 1.396 11 I CB -1.537 36.512 38.000 0.082 0.000 1.054 11 I HN 0.234 8.465 8.210 0.036 0.000 0.495 12 V N -3.990 115.941 119.914 0.029 0.000 2.392 12 V HA -0.309 3.824 4.120 0.021 0.000 0.249 12 V C 0.888 176.994 176.094 0.020 0.000 1.059 12 V CA 2.180 64.493 62.300 0.022 0.000 1.051 12 V CB -0.365 31.468 31.823 0.016 0.000 0.658 12 V HN -0.572 7.522 8.190 0.027 0.113 0.455 13 Q N 1.260 121.073 119.800 0.022 0.000 3.027 13 Q HA -0.089 4.260 4.340 0.016 0.000 0.260 13 Q C -0.948 175.066 176.000 0.024 0.000 1.379 13 Q CA -0.592 55.222 55.803 0.020 0.000 1.038 13 Q CB -1.317 27.431 28.738 0.018 0.000 1.578 13 Q HN -0.653 7.613 8.270 0.024 0.018 0.571 14 Q N 1.091 120.903 119.800 0.021 0.000 2.438 14 Q HA -0.371 3.977 4.340 0.014 0.000 0.356 14 Q C -1.417 174.603 176.000 0.034 0.000 1.438 14 Q CA 1.014 56.829 55.803 0.020 0.000 0.973 14 Q CB -1.389 27.358 28.738 0.015 0.000 1.151 14 Q HN 0.015 8.236 8.270 0.018 0.061 0.328 15 R N 1.780 122.305 120.500 0.041 0.000 2.686 15 R HA 0.260 4.647 4.340 0.078 0.000 0.283 15 R C -0.680 175.637 176.300 0.028 0.000 0.978 15 R CA -1.775 54.369 56.100 0.073 0.000 0.897 15 R CB 2.220 32.598 30.300 0.131 0.000 1.192 15 R HN -0.361 7.929 8.270 0.033 0.000 0.457 16 V N -1.658 118.229 119.914 -0.044 0.000 3.129 16 V HA 0.011 4.066 4.120 -0.110 0.000 0.259 16 V C -0.763 175.191 176.094 -0.234 0.000 1.116 16 V CA 0.506 62.697 62.300 -0.182 0.000 1.127 16 V CB 0.327 31.964 31.823 -0.310 0.000 0.742 16 V HN 0.313 8.490 8.190 -0.021 0.000 0.474 17 F N -1.028 118.922 119.950 0.000 0.000 2.472 17 F HA -0.023 4.504 4.527 0.000 0.000 0.364 17 F C 0.252 176.052 175.800 0.000 0.000 1.090 17 F CA 0.345 58.346 58.000 0.000 0.000 1.188 17 F CB -0.116 38.884 39.000 0.001 0.000 1.105 17 F HN -0.799 7.536 8.300 0.118 0.035 0.536 18 L N 4.302 125.615 121.223 0.150 0.000 2.567 18 L HA 0.046 4.429 4.340 0.072 0.000 0.238 18 L C -0.294 176.629 176.870 0.089 0.000 1.168 18 L CA -0.711 54.182 54.840 0.088 0.000 0.817 18 L CB 1.245 43.333 42.059 0.048 0.000 1.409 18 L HN 0.137 8.451 8.230 0.139 0.000 0.502 19 K N -1.917 118.516 120.400 0.054 0.000 2.098 19 K HA 0.059 4.406 4.320 0.044 0.000 0.244 19 K C -0.654 175.966 176.600 0.034 0.000 1.014 19 K CA -1.626 54.685 56.287 0.041 0.000 0.917 19 K CB 0.626 33.142 32.500 0.027 0.000 1.072 19 K HN -0.018 8.258 8.250 0.043 0.000 0.477 20 K N -0.904 119.511 120.400 0.024 0.000 2.185 20 K HA 0.341 4.773 4.320 0.023 -0.099 0.269 20 K C -1.475 175.131 176.600 0.010 0.000 0.987 20 K CA -0.618 55.680 56.287 0.019 0.000 0.865 20 K CB 1.753 34.262 32.500 0.014 0.000 1.090 20 K HN -0.088 8.175 8.250 0.021 0.000 0.450 21 V N 3.973 123.891 119.914 0.008 0.000 2.398 21 V HA 0.274 4.549 4.120 -0.001 -0.156 0.286 21 V C -1.169 174.924 176.094 -0.002 0.000 1.026 21 V CA -2.817 59.484 62.300 0.002 0.000 0.868 21 V CB 1.947 33.772 31.823 0.002 0.000 0.982 21 V HN 0.841 8.944 8.190 0.011 0.094 0.443 22 C N 9.879 129.174 119.300 -0.009 0.000 2.596 22 C HA -0.001 4.678 4.460 -0.009 -0.225 0.414 22 C C 0.865 175.849 174.990 -0.009 0.000 1.396 22 C CA -0.369 58.642 59.018 -0.012 0.000 1.698 22 C CB -0.405 27.320 27.740 -0.025 0.000 2.572 22 C HN 0.832 8.929 8.230 -0.012 0.125 0.604 23 R N 6.586 127.083 120.500 -0.006 0.000 2.313 23 R HA -0.022 4.316 4.340 -0.003 0.000 0.199 23 R C 0.228 176.525 176.300 -0.006 0.000 0.958 23 R CA 1.105 57.203 56.100 -0.004 0.000 1.047 23 R CB -0.222 30.078 30.300 -0.001 0.000 0.955 23 R HN 0.507 8.774 8.270 -0.005 0.000 0.481 24 K N -0.845 119.549 120.400 -0.010 0.000 2.216 24 K HA 0.097 4.412 4.320 -0.008 0.000 0.207 24 K C 0.747 177.338 176.600 -0.015 0.000 1.041 24 K CA 1.550 57.830 56.287 -0.012 0.000 0.966 24 K CB 0.711 33.202 32.500 -0.014 0.000 0.955 24 K HN -0.259 7.899 8.250 -0.013 0.085 0.468 25 C N -3.513 115.775 119.300 -0.021 0.000 2.527 25 C HA 0.268 4.716 4.460 -0.020 0.000 0.280 25 C C 1.054 176.033 174.990 -0.018 0.000 1.353 25 C CA 0.279 59.283 59.018 -0.023 0.000 1.749 25 C CB 1.041 28.760 27.740 -0.035 0.000 2.088 25 C HN -0.206 8.010 8.230 -0.025 0.000 0.508 26 G N -0.362 108.429 108.800 -0.016 0.000 2.132 26 G HA2 -0.340 3.728 3.960 -0.009 0.000 0.228 26 G HA3 -0.340 3.614 3.960 -0.010 0.000 0.228 26 G C -1.555 173.337 174.900 -0.014 0.000 1.000 26 G CA -0.006 45.086 45.100 -0.012 0.000 0.693 26 G HN -0.239 7.949 8.290 -0.017 0.092 0.515 27 A N -0.635 122.173 122.820 -0.021 0.000 2.347 27 A HA 0.172 4.480 4.320 -0.020 0.000 0.287 27 A C -0.982 176.591 177.584 -0.018 0.000 1.199 27 A CA -0.638 51.384 52.037 -0.024 0.000 0.851 27 A CB 0.638 19.613 19.000 -0.041 0.000 1.118 27 A HN -0.199 7.902 8.150 -0.025 0.035 0.525 28 L N 6.487 127.704 121.223 -0.011 0.000 2.278 28 L HA 0.395 4.953 4.340 -0.002 -0.220 0.287 28 L C -0.221 176.647 176.870 -0.004 0.000 1.072 28 L CA -0.158 54.680 54.840 -0.004 0.000 0.819 28 L CB -0.334 41.726 42.059 0.001 0.000 1.176 28 L HN 0.358 8.581 8.230 -0.010 0.000 0.435 29 N N 5.039 123.739 118.700 -0.002 0.000 2.443 29 N HA 0.523 5.263 4.740 -0.001 0.000 0.293 29 N C -2.672 172.841 175.510 0.007 0.000 1.159 29 N CA -1.865 51.185 53.050 0.000 0.000 0.904 29 N CB 1.834 40.320 38.487 -0.001 0.000 1.214 29 N HN 0.602 8.882 8.380 -0.000 0.101 0.513 30 P HA 0.008 4.436 4.420 0.013 0.000 0.269 30 P C 0.606 177.911 177.300 0.007 0.000 1.215 30 P CA -0.309 62.796 63.100 0.009 0.000 0.780 30 P CB 0.593 32.298 31.700 0.008 0.000 0.898 31 I N -2.655 117.920 120.570 0.007 0.000 2.700 31 I HA -0.380 3.789 4.170 -0.002 0.000 0.261 31 I C 0.458 176.565 176.117 -0.017 0.000 1.219 31 I CA 2.019 63.316 61.300 -0.004 0.000 1.463 31 I CB -1.107 36.889 38.000 -0.007 0.000 1.092 31 I HN 0.318 8.536 8.210 0.014 0.000 0.452 32 R N -1.353 119.141 120.500 -0.010 0.000 2.161 32 R HA -0.079 4.248 4.340 -0.021 0.000 0.213 32 R C 0.107 176.404 176.300 -0.005 0.000 1.055 32 R CA -0.229 55.864 56.100 -0.012 0.000 0.996 32 R CB -0.764 29.532 30.300 -0.007 0.000 0.901 32 R HN -0.005 8.206 8.270 -0.003 0.057 0.456 33 A N 0.835 123.656 122.820 0.002 0.000 2.462 33 A HA 0.099 4.427 4.320 0.013 0.000 0.243 33 A C 0.130 177.720 177.584 0.008 0.000 1.076 33 A CA 0.023 52.066 52.037 0.010 0.000 0.773 33 A CB 0.770 19.779 19.000 0.014 0.000 1.010 33 A HN -0.425 7.561 8.150 0.002 0.165 0.493 34 T N 0.225 114.788 114.554 0.015 0.000 3.035 34 T HA -0.256 4.097 4.350 0.004 0.000 0.259 34 T C -0.173 174.540 174.700 0.022 0.000 1.078 34 T CA 0.980 63.089 62.100 0.014 0.000 1.132 34 T CB 0.153 69.029 68.868 0.013 0.000 0.900 34 T HN 0.298 8.551 8.240 0.022 0.000 0.480 35 K N -2.875 117.547 120.400 0.037 0.000 2.507 35 K HA 0.081 4.415 4.320 0.024 0.000 0.284 35 K C -1.843 174.775 176.600 0.030 0.000 1.038 35 K CA -2.016 54.295 56.287 0.040 0.000 0.903 35 K CB 1.616 34.156 32.500 0.067 0.000 1.531 35 K HN -0.912 7.364 8.250 0.044 0.000 0.430 36 C N 2.331 121.629 119.300 -0.003 0.000 2.634 36 C HA -0.083 4.457 4.460 -0.049 -0.110 0.418 36 C C 1.629 176.526 174.990 -0.156 0.000 1.373 36 C CA 0.533 59.510 59.018 -0.068 0.000 1.756 36 C CB -0.150 27.534 27.740 -0.093 0.000 2.589 36 C HN 0.429 8.662 8.230 0.005 0.000 0.602 37 R N 5.965 126.385 120.500 -0.134 0.000 2.363 37 R HA 0.088 4.336 4.340 -0.155 0.000 0.236 37 R C -0.163 175.972 176.300 -0.276 0.000 0.966 37 R CA 0.680 56.685 56.100 -0.159 0.000 1.100 37 R CB -0.532 29.753 30.300 -0.024 0.000 1.125 37 R HN 0.319 8.827 8.270 -0.080 -0.286 0.514 38 R N -1.334 118.963 120.500 -0.339 0.000 2.144 38 R HA 0.157 4.373 4.340 -0.206 0.000 0.195 38 R C 0.445 176.535 176.300 -0.351 0.000 1.077 38 R CA 1.688 57.629 56.100 -0.266 0.000 1.120 38 R CB 1.815 32.033 30.300 -0.136 0.000 1.060 38 R HN -0.423 7.558 8.270 -0.301 0.108 0.520 39 C N -5.317 113.787 119.300 -0.327 0.000 3.392 39 C HA 0.406 4.794 4.460 -0.119 0.000 0.301 39 C C -0.305 174.628 174.990 -0.094 0.000 1.354 39 C CA -1.244 57.671 59.018 -0.172 0.000 1.732 39 C CB 1.245 28.946 27.740 -0.066 0.000 2.269 39 C HN -0.534 7.523 8.230 -0.289 0.000 0.673 40 H N -0.423 118.647 119.070 0.000 0.000 2.791 40 H HA -0.390 4.293 4.556 -0.001 -0.127 0.302 40 H C -0.740 174.587 175.328 -0.001 0.000 1.198 40 H CA 0.629 56.677 56.048 -0.001 0.000 1.145 40 H CB -2.707 27.055 29.762 -0.001 0.000 1.385 40 H HN -0.196 7.733 8.280 -0.435 0.089 0.409 41 S N -2.709 113.025 115.700 0.057 0.000 2.557 41 S HA 0.023 4.524 4.470 0.051 0.000 0.223 41 S C -0.007 174.610 174.600 0.028 0.000 0.969 41 S CA -0.896 57.327 58.200 0.039 0.000 0.927 41 S CB -0.046 63.163 63.200 0.016 0.000 0.806 41 S HN -0.220 8.096 8.310 0.011 0.000 0.489 42 T N -4.587 109.986 114.554 0.033 0.000 4.242 42 T HA -0.370 3.995 4.350 0.024 0.000 0.327 42 T C -0.893 173.814 174.700 0.012 0.000 0.837 42 T CA 1.698 63.811 62.100 0.023 0.000 1.949 42 T CB -1.832 67.050 68.868 0.022 0.000 1.943 42 T HN -0.123 8.063 8.240 0.046 0.082 0.863 43 N N 1.163 119.868 118.700 0.007 0.000 3.194 43 N HA 0.164 4.907 4.740 0.005 0.000 0.271 43 N C -2.393 173.117 175.510 -0.000 0.000 1.308 43 N CA -0.037 53.014 53.050 0.003 0.000 1.042 43 N CB -0.149 38.339 38.487 0.001 0.000 1.310 43 N HN 0.159 8.502 8.380 0.005 0.041 0.502 44 L N -0.201 121.024 121.223 0.002 0.000 2.333 44 L HA 0.402 4.870 4.340 -0.001 -0.128 0.269 44 L C -0.808 176.066 176.870 0.007 0.000 1.010 44 L CA -1.555 53.286 54.840 0.002 0.000 0.818 44 L CB 2.710 44.770 42.059 0.003 0.000 1.306 44 L HN -0.620 7.613 8.230 0.005 0.000 0.430 45 R N -0.068 120.437 120.500 0.009 0.000 2.513 45 R HA 0.356 4.705 4.340 0.015 0.000 0.301 45 R C -1.972 174.340 176.300 0.020 0.000 0.968 45 R CA -1.727 54.381 56.100 0.014 0.000 0.872 45 R CB 1.967 32.274 30.300 0.011 0.000 1.177 45 R HN 0.601 8.751 8.270 0.007 0.123 0.444 46 L N 5.819 127.059 121.223 0.029 0.000 2.410 46 L HA -0.015 4.507 4.340 0.038 -0.160 0.273 46 L C 0.106 177.000 176.870 0.041 0.000 1.152 46 L CA 0.245 55.110 54.840 0.042 0.000 0.855 46 L CB 1.043 43.141 42.059 0.065 0.000 1.129 46 L HN 0.531 8.778 8.230 0.029 0.000 0.463 47 K N 5.668 126.090 120.400 0.037 0.000 2.397 47 K HA -0.221 4.111 4.320 0.020 0.000 0.265 47 K C -0.459 176.157 176.600 0.027 0.000 0.982 47 K CA 0.579 56.882 56.287 0.026 0.000 0.931 47 K CB 0.490 33.003 32.500 0.021 0.000 0.943 47 K HN 0.250 8.524 8.250 0.039 0.000 0.501 48 K N 1.915 122.323 120.400 0.014 0.000 2.405 48 K HA -0.241 4.086 4.320 0.011 0.000 0.276 48 K C 0.852 177.448 176.600 -0.005 0.000 1.099 48 K CA 0.997 57.287 56.287 0.006 0.000 1.120 48 K CB -0.287 32.212 32.500 -0.001 0.000 0.877 48 K HN 0.055 8.311 8.250 0.011 0.000 0.472 49 K N 5.550 125.944 120.400 -0.010 0.000 2.147 49 K HA -0.259 4.023 4.320 -0.065 0.000 0.205 49 K C -0.160 176.399 176.600 -0.069 0.000 1.049 49 K CA 1.639 57.892 56.287 -0.056 0.000 0.936 49 K CB -0.177 32.276 32.500 -0.077 0.000 0.722 49 K HN 0.223 8.478 8.250 0.007 0.000 0.446 50 E N -3.888 116.286 120.200 -0.043 0.000 8.957 50 E HA -0.291 4.043 4.350 -0.027 0.000 0.219 50 E C -1.796 174.774 176.600 -0.050 0.000 1.448 50 E CA 1.067 57.444 56.400 -0.039 0.000 2.519 50 E CB -0.424 29.254 29.700 -0.037 0.000 1.189 50 E HN -0.250 8.072 8.360 -0.028 0.021 0.444 51 L N -0.527 120.672 121.223 -0.040 0.000 2.341 51 L HA 0.376 4.684 4.340 -0.052 0.000 0.267 51 L C -1.221 175.625 176.870 -0.039 0.000 1.009 51 L CA -2.026 52.789 54.840 -0.041 0.000 0.819 51 L CB 0.256 42.298 42.059 -0.028 0.000 1.323 51 L HN -0.059 8.151 8.230 -0.032 0.000 0.425 52 P HA 0.015 4.412 4.420 -0.037 0.000 0.210 52 P C -0.628 176.657 177.300 -0.025 0.000 1.192 52 P CA 2.093 65.173 63.100 -0.034 0.000 0.913 52 P CB 0.562 32.241 31.700 -0.034 0.000 0.774 53 T N -4.444 110.097 114.554 -0.021 0.000 3.507 53 T HA 0.017 4.358 4.350 -0.016 0.000 0.280 53 T C -0.574 174.117 174.700 -0.014 0.000 0.976 53 T CA 0.424 62.515 62.100 -0.016 0.000 1.096 53 T CB 0.569 69.429 68.868 -0.014 0.000 1.168 53 T HN -0.423 7.804 8.240 -0.022 0.000 0.463 54 K N 0.457 120.849 120.400 -0.014 0.000 2.312 54 K HA 0.334 4.648 4.320 -0.010 0.000 0.236 54 K C -1.523 175.069 176.600 -0.013 0.000 1.079 54 K CA -1.038 55.242 56.287 -0.011 0.000 0.900 54 K CB 1.801 34.296 32.500 -0.009 0.000 1.297 54 K HN -0.581 7.660 8.250 -0.015 0.000 0.498 55 K N -0.318 120.077 120.400 -0.010 0.000 2.126 55 K HA 0.057 4.370 4.320 -0.012 0.000 0.257 55 K C -0.048 176.547 176.600 -0.008 0.000 1.007 55 K CA 0.333 56.615 56.287 -0.009 0.000 0.928 55 K CB 0.232 32.729 32.500 -0.005 0.000 1.013 55 K HN 0.179 8.424 8.250 -0.008 0.000 0.473 56 G N 0.000 108.795 108.800 -0.008 0.000 0.000 56 G HA2 0.000 nan 3.960 nan 0.000 0.000 56 G HA3 0.000 3.955 3.960 -0.008 0.000 0.000 56 G CA 0.000 45.096 45.100 -0.006 0.000 0.000 56 G HN 0.000 8.285 8.290 -0.008 0.000 0.000