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 2kmu_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSMERLRDVR ERLQAWERAF RRQRGRRPSQ DDVEAAPEET RALYREYRTL DATA SEQUENCE KRTTGQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 S N 5.169 120.869 115.700 0.001 0.000 3.036 2 S HA 0.289 4.758 4.470 -0.001 0.000 0.301 2 S C 0.139 174.739 174.600 0.001 0.000 1.205 2 S CA -0.335 57.865 58.200 -0.000 0.000 0.999 2 S CB -0.208 62.992 63.200 -0.001 0.000 1.337 2 S HN 0.171 8.482 8.310 0.002 0.000 0.515 3 M N 3.784 123.384 119.600 0.000 0.000 2.287 3 M HA -0.134 4.348 4.480 0.002 0.000 0.266 3 M C 1.286 177.586 176.300 -0.000 0.000 1.079 3 M CA 3.181 58.481 55.300 0.001 0.000 1.146 3 M CB 0.015 32.616 32.600 0.001 0.000 1.374 3 M HN -0.153 8.137 8.290 -0.000 0.000 0.435 4 E N 1.458 121.657 120.200 -0.002 0.000 2.047 4 E HA -0.346 4.002 4.350 -0.002 0.000 0.191 4 E C 1.879 178.476 176.600 -0.005 0.000 0.987 4 E CA 3.462 59.860 56.400 -0.003 0.000 0.799 4 E CB -0.262 29.435 29.700 -0.005 0.000 0.752 4 E HN 0.437 8.796 8.360 -0.002 0.000 0.449 5 R N -2.605 117.892 120.500 -0.006 0.000 2.062 5 R HA -0.235 4.097 4.340 -0.013 0.000 0.231 5 R C 2.482 178.779 176.300 -0.005 0.000 1.136 5 R CA 2.737 58.832 56.100 -0.008 0.000 0.948 5 R CB -0.783 29.511 30.300 -0.009 0.000 0.845 5 R HN 0.164 8.430 8.270 -0.005 0.000 0.430 6 L N -0.226 120.997 121.223 -0.001 0.000 2.042 6 L HA -0.272 4.070 4.340 0.003 0.000 0.210 6 L C 1.766 178.637 176.870 0.002 0.000 1.076 6 L CA 3.183 58.025 54.840 0.002 0.000 0.749 6 L CB -0.275 41.787 42.059 0.005 0.000 0.893 6 L HN -0.366 7.864 8.230 -0.001 0.000 0.432 7 R N -1.023 119.477 120.500 0.001 0.000 2.073 7 R HA -0.385 3.957 4.340 0.003 0.000 0.234 7 R C 1.911 178.213 176.300 0.003 0.000 1.134 7 R CA 3.196 59.297 56.100 0.002 0.000 0.952 7 R CB -0.655 29.647 30.300 0.002 0.000 0.850 7 R HN 0.041 8.205 8.270 0.001 0.106 0.433 8 D N -0.105 120.295 120.400 -0.000 0.000 2.097 8 D HA -0.222 4.421 4.640 0.004 0.000 0.195 8 D C 2.659 178.960 176.300 0.002 0.000 0.989 8 D CA 3.415 57.415 54.000 -0.001 0.000 0.827 8 D CB -0.442 40.352 40.800 -0.010 0.000 0.966 8 D HN -0.185 8.184 8.370 -0.002 0.000 0.456 9 V N 0.573 120.485 119.914 -0.003 0.000 2.261 9 V HA -0.444 3.674 4.120 -0.003 0.000 0.246 9 V C 1.872 177.968 176.094 0.003 0.000 1.047 9 V CA 3.894 66.194 62.300 -0.001 0.000 1.015 9 V CB -0.477 31.344 31.823 -0.004 0.000 0.642 9 V HN 0.400 8.479 8.190 -0.006 0.108 0.446 10 R N -0.617 119.881 120.500 -0.004 0.000 2.096 10 R HA -0.428 3.890 4.340 -0.037 0.000 0.240 10 R C 1.840 178.135 176.300 -0.009 0.000 1.139 10 R CA 3.134 59.224 56.100 -0.016 0.000 0.952 10 R CB -0.542 29.753 30.300 -0.007 0.000 0.854 10 R HN 0.288 8.445 8.270 -0.001 0.113 0.436 11 E N -1.221 118.984 120.200 0.009 0.000 2.072 11 E HA -0.303 4.057 4.350 0.016 0.000 0.191 11 E C 2.607 179.238 176.600 0.051 0.000 0.985 11 E CA 3.331 59.745 56.400 0.022 0.000 0.801 11 E CB -0.307 29.407 29.700 0.023 0.000 0.750 11 E HN -0.115 8.250 8.360 0.008 0.000 0.452 12 R N -1.076 119.464 120.500 0.066 0.000 2.083 12 R HA -0.291 4.139 4.340 0.151 0.000 0.237 12 R C 2.620 179.042 176.300 0.203 0.000 1.137 12 R CA 2.671 58.853 56.100 0.138 0.000 0.951 12 R CB -0.443 29.922 30.300 0.107 0.000 0.851 12 R HN 0.137 8.255 8.270 0.043 0.177 0.434 13 L N 0.141 121.431 121.223 0.111 0.000 1.994 13 L HA -0.389 4.048 4.340 0.161 0.000 0.208 13 L C 1.826 178.693 176.870 -0.005 0.000 1.071 13 L CA 3.108 57.973 54.840 0.042 0.000 0.745 13 L CB -0.281 41.678 42.059 -0.167 0.000 0.892 13 L HN 0.516 8.675 8.230 0.058 0.106 0.431 14 Q N -1.585 118.194 119.800 -0.035 0.000 1.985 14 Q HA -0.449 3.848 4.340 -0.072 0.000 0.207 14 Q C 2.783 178.789 176.000 0.011 0.000 0.996 14 Q CA 3.180 58.964 55.803 -0.032 0.000 0.851 14 Q CB -0.457 28.270 28.738 -0.018 0.000 0.921 14 Q HN -0.100 8.150 8.270 -0.034 0.000 0.418 15 A N -1.005 121.847 122.820 0.053 0.000 1.917 15 A HA -0.282 4.061 4.320 0.039 0.000 0.219 15 A C 1.503 179.147 177.584 0.100 0.000 1.182 15 A CA 2.973 55.054 52.037 0.073 0.000 0.633 15 A CB -1.014 18.045 19.000 0.098 0.000 0.819 15 A HN -0.221 7.963 8.150 0.057 0.000 0.448 16 W N -0.240 120.998 121.300 -0.103 0.000 2.260 16 W HA -0.527 4.012 4.660 -0.201 0.000 0.326 16 W C 1.021 177.454 176.519 -0.142 0.000 1.229 16 W CA 2.861 60.050 57.345 -0.259 0.000 1.190 16 W CB 0.120 29.168 29.460 -0.686 0.000 1.177 16 W HN -0.041 8.276 8.180 0.241 0.008 0.457 17 E N -2.111 117.839 120.200 -0.416 0.000 2.171 17 E HA -0.501 3.555 4.350 -0.489 0.000 0.197 17 E C 2.557 179.080 176.600 -0.129 0.000 0.997 17 E CA 3.089 59.299 56.400 -0.316 0.000 0.810 17 E CB -0.808 28.844 29.700 -0.080 0.000 0.738 17 E HN -0.181 8.107 8.360 -0.120 0.000 0.467 18 R N -0.064 120.377 120.500 -0.099 0.000 2.109 18 R HA -0.329 3.977 4.340 -0.056 0.000 0.227 18 R C 2.521 178.762 176.300 -0.098 0.000 1.132 18 R CA 2.475 58.535 56.100 -0.067 0.000 0.907 18 R CB -0.657 29.624 30.300 -0.031 0.000 0.825 18 R HN -0.035 8.084 8.270 -0.080 0.103 0.432 19 A N -1.835 120.933 122.820 -0.086 0.000 1.972 19 A HA -0.208 4.062 4.320 -0.084 0.000 0.219 19 A C 2.067 179.548 177.584 -0.172 0.000 1.169 19 A CA 2.683 54.666 52.037 -0.091 0.000 0.635 19 A CB -0.801 18.185 19.000 -0.024 0.000 0.810 19 A HN -0.349 7.769 8.150 -0.053 0.000 0.446 20 F N 0.638 120.310 119.950 -0.463 0.000 2.011 20 F HA -0.483 3.700 4.527 -0.574 0.000 0.296 20 F C 1.166 176.738 175.800 -0.381 0.000 1.144 20 F CA 3.119 60.732 58.000 -0.644 0.000 1.185 20 F CB 0.072 38.297 39.000 -1.292 0.000 0.961 20 F HN 0.402 8.531 8.300 -0.250 0.020 0.485 21 R N -1.870 118.169 120.500 -0.767 0.000 2.285 21 R HA -0.359 3.367 4.340 -1.112 -0.053 0.213 21 R C 2.375 178.434 176.300 -0.402 0.000 1.068 21 R CA 2.423 58.094 56.100 -0.714 0.000 1.004 21 R CB -0.264 29.839 30.300 -0.328 0.000 0.873 21 R HN -0.147 7.944 8.270 -0.297 0.000 0.467 22 R N -1.148 119.175 120.500 -0.296 0.000 2.062 22 R HA -0.184 4.061 4.340 -0.160 0.000 0.226 22 R C 1.995 178.186 176.300 -0.182 0.000 1.125 22 R CA 2.639 58.627 56.100 -0.187 0.000 0.966 22 R CB -0.126 30.098 30.300 -0.126 0.000 0.861 22 R HN -0.520 7.381 8.270 -0.297 0.191 0.433 23 Q N -2.956 116.724 119.800 -0.200 0.000 2.274 23 Q HA -0.033 4.235 4.340 -0.120 0.000 0.198 23 Q C 2.223 178.105 176.000 -0.197 0.000 0.955 23 Q CA 1.687 57.397 55.803 -0.154 0.000 0.859 23 Q CB 0.737 29.415 28.738 -0.099 0.000 0.956 23 Q HN 0.024 8.156 8.270 -0.229 0.000 0.516 24 R N -1.458 118.861 120.500 -0.302 0.000 2.081 24 R HA -0.141 4.088 4.340 -0.185 0.000 0.235 24 R C 1.503 177.583 176.300 -0.367 0.000 1.131 24 R CA 0.129 56.029 56.100 -0.333 0.000 0.960 24 R CB 0.000 30.012 30.300 -0.481 0.000 0.856 24 R HN 0.066 8.127 8.270 -0.350 0.000 0.436 25 G N -0.024 108.482 108.800 -0.491 0.000 2.321 25 G HA2 -0.419 3.453 3.960 -0.378 0.000 0.287 25 G HA3 -0.419 3.395 3.960 -0.242 0.000 0.287 25 G C -1.182 173.541 174.900 -0.295 0.000 1.018 25 G CA 0.746 45.632 45.100 -0.356 0.000 0.855 25 G HN -0.130 7.696 8.290 -0.616 0.094 0.507 26 R N -3.277 116.986 120.500 -0.395 0.000 2.993 26 R HA 0.007 4.284 4.340 -0.104 0.000 0.288 26 R C -2.190 174.106 176.300 -0.006 0.000 0.982 26 R CA -1.039 54.966 56.100 -0.159 0.000 0.832 26 R CB 1.850 32.101 30.300 -0.082 0.000 1.340 26 R HN -0.518 7.300 8.270 -0.712 0.025 0.516 27 R N 1.087 121.672 120.500 0.143 0.000 2.619 27 R HA -0.106 4.482 4.340 0.414 0.000 0.268 27 R C -1.248 175.234 176.300 0.303 0.000 0.990 27 R CA 0.022 56.283 56.100 0.269 0.000 1.092 27 R CB -0.221 30.169 30.300 0.149 0.000 0.935 27 R HN 0.190 8.509 8.270 0.082 0.000 0.415 28 P HA 0.053 4.728 4.420 0.425 0.000 0.275 28 P C -1.610 175.815 177.300 0.209 0.000 1.270 28 P CA -0.433 62.881 63.100 0.358 0.000 0.791 28 P CB 0.797 32.688 31.700 0.318 0.000 1.089 29 S N -1.831 113.981 115.700 0.187 0.000 2.638 29 S HA 0.312 4.848 4.470 0.110 0.000 0.302 29 S C 0.697 175.366 174.600 0.115 0.000 1.096 29 S CA -1.286 56.990 58.200 0.127 0.000 0.953 29 S CB 2.895 66.157 63.200 0.103 0.000 1.107 29 S HN -0.147 8.297 8.310 0.224 0.000 0.503 30 Q N 1.646 121.495 119.800 0.082 0.000 2.297 30 Q HA -0.313 4.066 4.340 0.065 0.000 0.208 30 Q C 1.483 177.522 176.000 0.066 0.000 0.981 30 Q CA 2.904 58.747 55.803 0.065 0.000 0.876 30 Q CB -0.097 28.669 28.738 0.047 0.000 0.921 30 Q HN 0.693 9.007 8.270 0.073 0.000 0.446 31 D N -0.158 120.287 120.400 0.075 0.000 2.103 31 D HA -0.179 4.495 4.640 0.056 0.000 0.199 31 D C 1.225 177.580 176.300 0.093 0.000 0.978 31 D CA 3.082 57.126 54.000 0.072 0.000 0.829 31 D CB -0.153 40.689 40.800 0.070 0.000 0.981 31 D HN 0.186 8.554 8.370 0.079 0.049 0.464 32 D N -1.877 118.605 120.400 0.135 0.000 2.213 32 D HA -0.051 4.688 4.640 0.166 0.000 0.205 32 D C 2.248 178.651 176.300 0.171 0.000 0.961 32 D CA 2.305 56.419 54.000 0.190 0.000 0.853 32 D CB 0.951 41.926 40.800 0.293 0.000 0.967 32 D HN -0.618 7.837 8.370 0.141 0.000 0.496 33 V N 0.036 120.037 119.914 0.145 0.000 2.307 33 V HA -0.398 3.779 4.120 0.095 0.000 0.245 33 V C 2.150 178.259 176.094 0.024 0.000 1.045 33 V CA 3.987 66.341 62.300 0.090 0.000 1.024 33 V CB 0.246 32.122 31.823 0.089 0.000 0.651 33 V HN 0.311 8.484 8.190 0.147 0.104 0.449 34 E N -0.768 119.450 120.200 0.030 0.000 2.427 34 E HA -0.244 4.098 4.350 -0.013 0.000 0.196 34 E C 0.305 176.904 176.600 -0.001 0.000 1.028 34 E CA 1.520 57.923 56.400 0.006 0.000 0.864 34 E CB 0.088 29.796 29.700 0.014 0.000 0.813 34 E HN -0.389 7.883 8.360 0.051 0.118 0.514 35 A N -2.445 120.385 122.820 0.017 0.000 2.014 35 A HA -0.064 4.264 4.320 0.013 0.000 0.218 35 A C -0.330 177.242 177.584 -0.020 0.000 1.163 35 A CA 0.790 52.837 52.037 0.016 0.000 0.652 35 A CB 0.068 19.101 19.000 0.055 0.000 0.808 35 A HN -0.430 7.559 8.150 0.040 0.185 0.449 36 A N -0.386 122.397 122.820 -0.062 0.000 2.271 36 A HA 0.339 4.587 4.320 -0.121 0.000 0.288 36 A C -2.463 175.028 177.584 -0.154 0.000 1.094 36 A CA -2.507 49.441 52.037 -0.148 0.000 0.828 36 A CB -0.724 18.096 19.000 -0.301 0.000 1.091 36 A HN -0.653 7.446 8.150 -0.049 0.022 0.493 37 P HA 0.105 4.461 4.420 -0.107 0.000 0.275 37 P C 0.430 177.629 177.300 -0.167 0.000 1.270 37 P CA -0.899 62.112 63.100 -0.147 0.000 0.791 37 P CB 1.150 32.764 31.700 -0.143 0.000 1.089 38 E N 0.357 120.482 120.200 -0.126 0.000 2.017 38 E HA -0.454 3.831 4.350 -0.108 0.000 0.193 38 E C 2.173 178.685 176.600 -0.147 0.000 0.997 38 E CA 4.481 60.811 56.400 -0.116 0.000 0.804 38 E CB -0.213 29.438 29.700 -0.081 0.000 0.757 38 E HN 0.446 8.744 8.360 -0.104 0.000 0.448 39 E N -1.827 118.286 120.200 -0.146 0.000 2.033 39 E HA -0.290 3.985 4.350 -0.125 0.000 0.199 39 E C 2.328 178.779 176.600 -0.248 0.000 1.011 39 E CA 3.477 59.782 56.400 -0.158 0.000 0.815 39 E CB -0.720 28.899 29.700 -0.135 0.000 0.755 39 E HN 0.367 8.651 8.360 -0.126 0.000 0.451 40 T N 1.157 115.498 114.554 -0.355 0.000 2.684 40 T HA -0.323 3.628 4.350 -0.666 0.000 0.267 40 T C 2.175 176.426 174.700 -0.749 0.000 1.036 40 T CA 4.085 65.783 62.100 -0.669 0.000 1.148 40 T CB -0.674 67.723 68.868 -0.785 0.000 0.863 40 T HN -0.183 7.879 8.240 -0.297 0.000 0.436 41 R N 0.821 121.041 120.500 -0.467 0.000 2.096 41 R HA -0.464 3.671 4.340 -0.342 0.000 0.240 41 R C 2.450 178.633 176.300 -0.196 0.000 1.139 41 R CA 3.891 59.808 56.100 -0.305 0.000 0.952 41 R CB -0.317 29.876 30.300 -0.178 0.000 0.854 41 R HN 0.245 8.181 8.270 -0.375 0.110 0.436 42 A N -0.388 122.333 122.820 -0.165 0.000 1.877 42 A HA -0.206 4.080 4.320 -0.056 0.000 0.216 42 A C 2.370 179.919 177.584 -0.059 0.000 1.186 42 A CA 3.028 55.012 52.037 -0.088 0.000 0.620 42 A CB -0.802 18.153 19.000 -0.075 0.000 0.822 42 A HN -0.062 7.976 8.150 -0.186 0.000 0.443 43 L N -1.350 119.806 121.223 -0.112 0.000 1.989 43 L HA -0.369 4.147 4.340 0.024 -0.161 0.211 43 L C 2.759 179.701 176.870 0.120 0.000 1.071 43 L CA 3.089 57.915 54.840 -0.023 0.000 0.749 43 L CB -0.075 41.929 42.059 -0.092 0.000 0.890 43 L HN -0.270 7.843 8.230 -0.195 0.000 0.431 44 Y N -2.415 117.759 120.300 -0.209 0.000 2.114 44 Y HA -0.397 4.059 4.550 -0.157 0.000 0.284 44 Y C 2.818 178.710 175.900 -0.014 0.000 1.143 44 Y CA 1.119 59.076 58.100 -0.239 0.000 1.135 44 Y CB -1.101 36.950 38.460 -0.682 0.000 0.980 44 Y HN 0.387 8.523 8.280 -0.240 0.000 0.499 45 R N -2.682 117.894 120.500 0.126 0.000 2.152 45 R HA -0.396 4.006 4.340 0.102 0.000 0.232 45 R C 2.528 178.880 176.300 0.087 0.000 1.117 45 R CA 3.435 59.588 56.100 0.089 0.000 0.981 45 R CB -0.650 29.673 30.300 0.038 0.000 0.870 45 R HN 0.250 8.556 8.270 0.060 0.000 0.451 46 E N 0.785 121.045 120.200 0.099 0.000 2.016 46 E HA -0.272 4.112 4.350 0.056 0.000 0.190 46 E C 1.909 178.583 176.600 0.125 0.000 0.985 46 E CA 3.134 59.591 56.400 0.094 0.000 0.802 46 E CB -0.141 29.615 29.700 0.094 0.000 0.762 46 E HN -0.107 8.168 8.360 0.098 0.144 0.448 47 Y N -0.325 120.017 120.300 0.070 0.000 2.352 47 Y HA -0.301 4.282 4.550 0.056 0.000 0.292 47 Y C 2.269 178.206 175.900 0.062 0.000 1.136 47 Y CA 3.463 61.606 58.100 0.072 0.000 1.227 47 Y CB 0.269 38.790 38.460 0.102 0.000 0.991 47 Y HN -0.214 8.259 8.280 0.321 0.000 0.545 48 R N -0.775 119.837 120.500 0.186 0.000 2.073 48 R HA -0.345 4.053 4.340 0.096 0.000 0.229 48 R C 1.915 178.237 176.300 0.036 0.000 1.120 48 R CA 3.716 59.875 56.100 0.098 0.000 0.967 48 R CB -0.308 30.047 30.300 0.091 0.000 0.862 48 R HN 0.448 8.823 8.270 0.225 0.031 0.436 49 T N 3.417 117.990 114.554 0.033 0.000 2.857 49 T HA -0.268 4.093 4.350 0.018 0.000 0.266 49 T C 1.608 176.293 174.700 -0.025 0.000 1.048 49 T CA 4.905 67.012 62.100 0.011 0.000 1.139 49 T CB -0.050 68.828 68.868 0.017 0.000 0.874 49 T HN -0.197 7.967 8.240 0.056 0.110 0.455 50 L N 0.858 122.043 121.223 -0.062 0.000 2.072 50 L HA -0.255 4.041 4.340 -0.072 0.000 0.205 50 L C 1.519 178.296 176.870 -0.154 0.000 1.079 50 L CA 4.011 58.784 54.840 -0.112 0.000 0.752 50 L CB -0.102 41.864 42.059 -0.154 0.000 0.906 50 L HN 0.097 8.297 8.230 -0.049 0.000 0.436 51 K N -0.891 119.381 120.400 -0.214 0.000 2.062 51 K HA -0.303 3.890 4.320 -0.211 0.000 0.205 51 K C 2.611 179.172 176.600 -0.066 0.000 1.051 51 K CA 3.160 59.336 56.287 -0.185 0.000 0.941 51 K CB -0.209 32.174 32.500 -0.194 0.000 0.719 51 K HN -0.253 7.755 8.250 -0.226 0.107 0.440 52 R N -2.665 117.818 120.500 -0.028 0.000 2.066 52 R HA -0.193 4.157 4.340 0.017 0.000 0.232 52 R C 1.991 178.287 176.300 -0.006 0.000 1.131 52 R CA 2.410 58.513 56.100 0.005 0.000 0.955 52 R CB -0.256 30.062 30.300 0.029 0.000 0.851 52 R HN -0.125 8.020 8.270 -0.031 0.106 0.432 53 T N -1.294 113.251 114.554 -0.015 0.000 2.674 53 T HA -0.219 4.128 4.350 -0.005 0.000 0.265 53 T C 1.701 176.388 174.700 -0.021 0.000 1.039 53 T CA 3.096 65.188 62.100 -0.014 0.000 1.150 53 T CB 0.140 68.999 68.868 -0.016 0.000 0.864 53 T HN -0.186 7.933 8.240 -0.020 0.109 0.427 54 T N 0.432 114.964 114.554 -0.037 0.000 2.668 54 T HA -0.280 4.054 4.350 -0.028 0.000 0.262 54 T C 1.299 175.982 174.700 -0.029 0.000 1.045 54 T CA 2.815 64.893 62.100 -0.037 0.000 1.152 54 T CB 0.610 69.443 68.868 -0.058 0.000 0.864 54 T HN -0.249 7.857 8.240 -0.050 0.105 0.419 55 G N 0.579 109.359 108.800 -0.033 0.000 2.138 55 G HA2 -0.315 3.697 3.960 -0.013 0.000 0.193 55 G HA3 -0.315 3.638 3.960 -0.013 0.000 0.193 55 G C -1.274 173.614 174.900 -0.019 0.000 0.998 55 G CA -0.301 44.788 45.100 -0.019 0.000 0.668 55 G HN -0.220 7.939 8.290 -0.048 0.103 0.516 56 Q N 0.000 119.780 119.800 -0.033 0.000 0.000 56 Q HA 0.000 4.333 4.340 -0.011 0.000 0.000 56 Q CA 0.000 55.789 55.803 -0.023 0.000 0.000 56 Q CB 0.000 28.718 28.738 -0.034 0.000 0.000 56 Q HN 0.000 8.238 8.270 -0.053 0.000 0.000