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 2yql_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGHED FCSVCRKSGQ LLMCDTCSRV YHLDCLDPPL KTIPKGMWIC DATA SEQUENCE PRCQDQ 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 3.962 3.960 0.004 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.102 45.100 0.004 0.000 0.502 2 S N 0.056 115.759 115.700 0.006 0.000 2.537 2 S HA 0.170 4.643 4.470 0.006 0.000 0.271 2 S C 0.527 175.131 174.600 0.007 0.000 1.148 2 S CA -0.587 57.617 58.200 0.006 0.000 0.868 2 S CB 2.975 66.179 63.200 0.008 0.000 1.115 2 S HN -0.081 8.232 8.310 0.006 0.000 0.461 3 S N 3.406 119.111 115.700 0.007 0.000 2.365 3 S HA -0.176 4.298 4.470 0.006 0.000 0.225 3 S C 0.545 175.151 174.600 0.010 0.000 1.039 3 S CA 1.465 59.669 58.200 0.007 0.000 1.033 3 S CB 0.095 63.299 63.200 0.007 0.000 0.887 3 S HN 0.473 8.787 8.310 0.007 0.000 0.447 4 G N 1.754 110.561 108.800 0.012 0.000 2.338 4 G HA2 -0.125 3.846 3.960 0.018 0.000 0.296 4 G HA3 -0.125 3.845 3.960 0.017 0.000 0.296 4 G C -1.466 173.446 174.900 0.019 0.000 1.040 4 G CA 0.240 45.349 45.100 0.017 0.000 1.004 4 G HN -0.136 8.161 8.290 0.011 0.000 0.509 5 S N -1.843 113.867 115.700 0.017 0.000 2.599 5 S HA 0.422 4.904 4.470 0.021 0.000 0.287 5 S C -0.804 173.806 174.600 0.017 0.000 1.105 5 S CA -0.238 57.971 58.200 0.016 0.000 0.899 5 S CB 2.736 65.942 63.200 0.009 0.000 1.100 5 S HN -0.131 8.187 8.310 0.014 0.000 0.482 6 S N 0.935 116.645 115.700 0.017 0.000 2.595 6 S HA 0.269 4.753 4.470 0.023 0.000 0.281 6 S C 0.512 175.118 174.600 0.009 0.000 1.117 6 S CA 0.072 58.285 58.200 0.021 0.000 0.873 6 S CB 1.056 64.271 63.200 0.026 0.000 1.108 6 S HN -0.363 7.956 8.310 0.016 0.000 0.477 7 G N 1.372 110.188 108.800 0.028 0.000 2.424 7 G HA2 -0.133 3.778 3.960 -0.082 0.000 0.214 7 G HA3 -0.133 3.832 3.960 0.009 0.000 0.214 7 G C -1.148 173.657 174.900 -0.159 0.000 1.202 7 G CA 0.714 45.787 45.100 -0.044 0.000 0.793 7 G HN 0.323 8.650 8.290 0.062 0.000 0.534 8 H N -0.231 118.825 119.070 -0.023 0.000 2.502 8 H HA 0.206 4.745 4.556 -0.029 0.000 0.338 8 H C -0.860 174.432 175.328 -0.060 0.000 1.155 8 H CA -1.537 54.489 56.048 -0.037 0.000 1.237 8 H CB 1.097 30.836 29.762 -0.038 0.000 1.534 8 H HN -0.588 7.874 8.280 0.303 0.000 0.523 9 E N 2.168 122.389 120.200 0.035 0.000 2.605 9 E HA -0.117 4.232 4.350 -0.002 0.000 0.255 9 E C -0.906 175.603 176.600 -0.152 0.000 1.369 9 E CA 0.276 56.658 56.400 -0.030 0.000 1.017 9 E CB 0.568 30.255 29.700 -0.021 0.000 1.086 9 E HN 0.286 8.667 8.360 0.034 0.000 0.605 10 D N -1.863 118.314 120.400 -0.371 0.000 2.712 10 D HA 0.233 4.622 4.640 -0.419 0.000 0.300 10 D C -1.985 173.650 176.300 -1.107 0.000 1.521 10 D CA -0.002 53.573 54.000 -0.709 0.000 0.790 10 D CB 0.424 40.730 40.800 -0.823 0.000 1.155 10 D HN 0.269 8.476 8.370 -0.271 0.000 0.456 11 F N -3.119 116.774 119.950 -0.094 0.000 2.608 11 F HA 0.340 4.803 4.527 -0.108 0.000 0.309 11 F C -0.741 174.934 175.800 -0.208 0.000 1.103 11 F CA -1.825 56.103 58.000 -0.120 0.000 0.954 11 F CB 2.629 41.583 39.000 -0.077 0.000 1.267 11 F HN -0.764 7.428 8.300 -0.181 0.000 0.444 12 C N 3.049 122.258 119.300 -0.152 0.000 2.563 12 C HA -0.193 4.039 4.460 -0.380 0.000 0.411 12 C C 1.103 176.028 174.990 -0.109 0.000 1.386 12 C CA 1.124 59.950 59.018 -0.319 0.000 1.703 12 C CB 0.748 28.115 27.740 -0.621 0.000 2.596 12 C HN 0.627 8.774 8.230 -0.138 0.000 0.605 13 S N 5.725 121.370 115.700 -0.092 0.000 2.582 13 S HA 0.062 4.532 4.470 0.001 0.000 0.249 13 S C -0.721 173.955 174.600 0.126 0.000 1.072 13 S CA 0.288 58.496 58.200 0.013 0.000 1.115 13 S CB -0.955 62.226 63.200 -0.031 0.000 0.790 13 S HN 0.252 8.478 8.310 -0.141 0.000 0.459 14 V N -3.127 116.839 119.914 0.087 0.000 3.273 14 V HA 0.217 4.396 4.120 0.099 0.000 0.208 14 V C 0.539 176.678 176.094 0.074 0.000 1.464 14 V CA 1.014 63.374 62.300 0.101 0.000 1.270 14 V CB 1.261 33.165 31.823 0.135 0.000 1.161 14 V HN -0.451 7.656 8.190 0.036 0.104 0.512 15 C N -3.728 115.616 119.300 0.073 0.000 3.270 15 C HA 0.277 4.775 4.460 0.064 0.000 0.369 15 C C -0.620 174.404 174.990 0.057 0.000 1.326 15 C CA -1.595 57.470 59.018 0.078 0.000 1.846 15 C CB 1.414 29.232 27.740 0.129 0.000 2.534 15 C HN -0.570 7.695 8.230 0.059 0.000 0.649 16 R N 0.330 120.852 120.500 0.036 0.000 2.496 16 R HA -0.369 4.121 4.340 0.045 -0.123 0.326 16 R C -1.633 174.711 176.300 0.074 0.000 1.032 16 R CA 1.025 57.144 56.100 0.032 0.000 0.827 16 R CB -1.740 28.549 30.300 -0.017 0.000 2.368 16 R HN 0.079 8.356 8.270 0.011 0.000 0.490 17 K N 0.319 120.807 120.400 0.147 0.000 2.430 17 K HA 0.275 4.678 4.320 0.138 0.000 0.268 17 K C -1.618 175.140 176.600 0.263 0.000 1.043 17 K CA -1.486 54.919 56.287 0.198 0.000 0.899 17 K CB 4.500 37.148 32.500 0.246 0.000 1.472 17 K HN -0.154 8.165 8.250 0.116 0.000 0.451 18 S N -0.570 115.259 115.700 0.214 0.000 2.565 18 S HA 0.185 4.788 4.470 0.223 0.000 0.290 18 S C 0.492 175.178 174.600 0.145 0.000 1.150 18 S CA -0.271 58.042 58.200 0.189 0.000 1.058 18 S CB 0.871 64.159 63.200 0.148 0.000 1.032 18 S HN 0.131 8.541 8.310 0.167 0.000 0.510 19 G N 1.377 110.237 108.800 0.101 0.000 2.302 19 G HA2 -0.200 3.780 3.960 0.034 0.000 0.276 19 G HA3 -0.200 3.804 3.960 0.073 0.000 0.276 19 G C -2.370 172.562 174.900 0.054 0.000 1.316 19 G CA -0.630 44.511 45.100 0.067 0.000 0.988 19 G HN 0.073 8.405 8.290 0.070 0.000 0.479 20 Q N 0.347 120.168 119.800 0.035 0.000 2.304 20 Q HA 0.057 4.392 4.340 -0.008 0.000 0.260 20 Q C -1.074 174.975 176.000 0.082 0.000 0.965 20 Q CA 0.225 56.038 55.803 0.018 0.000 0.898 20 Q CB 0.581 29.311 28.738 -0.014 0.000 1.196 20 Q HN 0.105 8.383 8.270 0.014 0.000 0.402 21 L N 2.125 123.367 121.223 0.031 0.000 2.370 21 L HA 0.189 4.626 4.340 0.161 0.000 0.266 21 L C -0.421 176.435 176.870 -0.024 0.000 1.002 21 L CA -1.045 53.819 54.840 0.039 0.000 0.818 21 L CB 3.082 45.109 42.059 -0.054 0.000 1.325 21 L HN 0.108 8.326 8.230 -0.019 0.000 0.418 22 L N 2.231 123.436 121.223 -0.029 0.000 2.436 22 L HA 0.147 4.427 4.340 -0.099 0.000 0.265 22 L C -1.343 175.528 176.870 0.003 0.000 1.168 22 L CA -0.070 54.721 54.840 -0.082 0.000 0.815 22 L CB 2.113 44.020 42.059 -0.253 0.000 1.109 22 L HN -0.027 8.209 8.230 0.009 0.000 0.462 23 M N 0.018 119.639 119.600 0.034 0.000 2.465 23 M HA 0.258 4.808 4.480 0.117 0.000 0.316 23 M C -0.864 175.598 176.300 0.271 0.000 1.121 23 M CA -1.647 53.715 55.300 0.103 0.000 0.934 23 M CB 2.809 35.391 32.600 -0.030 0.000 1.692 23 M HN -0.521 7.764 8.290 -0.008 0.000 0.444 24 C N 3.453 122.952 119.300 0.331 0.000 2.466 24 C HA -0.011 4.740 4.460 0.485 0.000 0.379 24 C C 0.011 175.135 174.990 0.223 0.000 1.251 24 C CA -0.186 59.042 59.018 0.349 0.000 2.263 24 C CB 1.063 28.983 27.740 0.300 0.000 2.511 24 C HN 0.288 8.695 8.230 0.295 0.000 0.573 25 D N 3.824 124.330 120.400 0.176 0.000 2.889 25 D HA 0.126 4.838 4.640 0.119 0.000 0.243 25 D C -0.708 175.643 176.300 0.085 0.000 1.270 25 D CA 0.986 55.057 54.000 0.119 0.000 0.838 25 D CB 0.284 41.145 40.800 0.102 0.000 1.040 25 D HN 0.534 9.013 8.370 0.182 0.000 0.480 26 T N -2.454 112.158 114.554 0.097 0.000 3.714 26 T HA 0.055 4.437 4.350 0.053 0.000 0.244 26 T C -0.319 174.422 174.700 0.067 0.000 0.900 26 T CA 0.481 62.617 62.100 0.061 0.000 1.114 26 T CB 0.597 69.477 68.868 0.021 0.000 1.072 26 T HN -0.306 7.917 8.240 0.137 0.100 0.379 27 C N 2.311 121.656 119.300 0.075 0.000 2.551 27 C HA 0.366 4.837 4.460 0.017 0.000 0.377 27 C C -0.759 174.261 174.990 0.050 0.000 1.622 27 C CA -2.218 56.830 59.018 0.051 0.000 1.980 27 C CB 1.724 29.500 27.740 0.059 0.000 1.946 27 C HN -0.277 8.004 8.230 0.084 0.000 0.525 28 S N 1.750 117.425 115.700 -0.042 0.000 2.217 28 S HA 0.142 4.502 4.470 -0.182 0.000 0.168 28 S C -0.865 173.713 174.600 -0.038 0.000 1.526 28 S CA -0.412 57.676 58.200 -0.187 0.000 1.150 28 S CB -0.224 62.726 63.200 -0.416 0.000 1.158 28 S HN -0.004 8.288 8.310 -0.030 0.000 0.473 29 R N 1.189 121.731 120.500 0.069 0.000 2.774 29 R HA 0.322 4.594 4.340 -0.113 0.000 0.272 29 R C -2.647 173.557 176.300 -0.160 0.000 1.000 29 R CA -0.979 55.077 56.100 -0.073 0.000 0.906 29 R CB 4.074 34.351 30.300 -0.038 0.000 1.227 29 R HN -0.297 8.076 8.270 0.173 0.000 0.468 30 V N -3.264 116.372 119.914 -0.464 0.000 2.680 30 V HA 0.892 5.096 4.120 -0.134 -0.164 0.309 30 V C -1.512 174.145 176.094 -0.728 0.000 1.052 30 V CA -2.501 59.572 62.300 -0.380 0.000 0.908 30 V CB 2.900 34.594 31.823 -0.215 0.000 1.001 30 V HN 0.204 8.079 8.190 -0.524 0.000 0.431 31 Y N 0.246 120.572 120.300 0.045 0.000 2.441 31 Y HA 0.265 4.801 4.550 -0.024 0.000 0.334 31 Y C -0.132 175.781 175.900 0.022 0.000 1.061 31 Y CA -1.281 56.841 58.100 0.036 0.000 1.032 31 Y CB 3.666 42.219 38.460 0.155 0.000 1.266 31 Y HN -0.298 8.020 8.280 0.064 0.000 0.441 32 H N 3.182 122.338 119.070 0.144 0.000 2.540 32 H HA -0.091 4.470 4.556 0.009 0.000 0.383 32 H C 0.266 175.599 175.328 0.009 0.000 1.859 32 H CA 0.989 57.067 56.048 0.050 0.000 1.451 32 H CB 1.006 30.799 29.762 0.052 0.000 1.584 32 H HN -0.035 8.306 8.280 0.102 0.000 0.575 33 L N -2.232 119.054 121.223 0.105 0.000 2.354 33 L HA -0.017 4.283 4.340 -0.066 0.000 0.212 33 L C 0.253 177.132 176.870 0.016 0.000 1.091 33 L CA 1.818 56.650 54.840 -0.013 0.000 0.828 33 L CB 0.660 42.678 42.059 -0.067 0.000 0.973 33 L HN 0.378 8.660 8.230 0.086 0.000 0.461 34 D N -1.910 118.515 120.400 0.041 0.000 2.388 34 D HA 0.106 4.921 4.640 0.026 -0.159 0.208 34 D C 0.732 177.082 176.300 0.083 0.000 1.035 34 D CA 1.936 55.959 54.000 0.039 0.000 0.875 34 D CB 0.465 41.268 40.800 0.004 0.000 0.984 34 D HN 0.063 8.462 8.370 0.049 0.000 0.508 35 C N 0.848 120.237 119.300 0.148 0.000 2.687 35 C HA 0.260 4.793 4.460 0.122 0.000 0.490 35 C C -0.959 174.124 174.990 0.156 0.000 1.265 35 C CA -1.266 57.849 59.018 0.163 0.000 1.569 35 C CB -2.500 25.376 27.740 0.226 0.000 2.080 35 C HN 0.099 8.446 8.230 0.194 0.000 0.618 36 L N 0.037 121.329 121.223 0.114 0.000 2.211 36 L HA 0.344 4.735 4.340 0.086 0.000 0.259 36 L C -1.719 175.187 176.870 0.060 0.000 1.031 36 L CA -1.111 53.790 54.840 0.101 0.000 0.877 36 L CB 2.852 45.002 42.059 0.151 0.000 1.457 36 L HN -0.837 7.382 8.230 0.096 0.069 0.466 37 D N -1.773 118.651 120.400 0.039 0.000 2.323 37 D HA 0.309 4.965 4.640 0.027 0.000 0.242 37 D C -1.961 174.346 176.300 0.013 0.000 1.347 37 D CA -2.508 51.501 54.000 0.016 0.000 0.988 37 D CB 0.732 41.523 40.800 -0.014 0.000 1.314 37 D HN -0.108 8.290 8.370 0.048 0.000 0.564 38 P HA 0.234 4.673 4.420 0.032 0.000 0.273 38 P C -2.450 174.891 177.300 0.070 0.000 1.250 38 P CA -1.238 61.888 63.100 0.044 0.000 0.793 38 P CB -0.632 31.092 31.700 0.041 0.000 1.011 39 P HA -0.009 4.454 4.420 0.072 0.000 0.272 39 P C -1.284 176.051 177.300 0.058 0.000 1.223 39 P CA -0.405 62.731 63.100 0.060 0.000 0.784 39 P CB 0.723 32.448 31.700 0.043 0.000 0.923 40 L N -0.183 121.066 121.223 0.045 0.000 2.260 40 L HA 0.473 4.832 4.340 0.032 0.000 0.265 40 L C -0.175 176.691 176.870 -0.007 0.000 1.015 40 L CA -1.357 53.494 54.840 0.017 0.000 0.826 40 L CB 2.948 44.994 42.059 -0.022 0.000 1.373 40 L HN -0.084 8.173 8.230 0.045 0.000 0.450 41 K N -2.319 118.067 120.400 -0.024 0.000 2.737 41 K HA 0.160 4.463 4.320 -0.028 0.000 0.222 41 K C -0.240 176.332 176.600 -0.046 0.000 1.609 41 K CA 0.189 56.459 56.287 -0.029 0.000 0.976 41 K CB 1.489 33.979 32.500 -0.016 0.000 1.947 41 K HN 0.163 8.396 8.250 -0.028 0.000 0.433 42 T N -2.071 112.457 114.554 -0.043 0.000 2.867 42 T HA 0.090 4.408 4.350 -0.052 0.000 0.286 42 T C -0.267 174.387 174.700 -0.076 0.000 1.022 42 T CA -1.308 60.761 62.100 -0.051 0.000 0.933 42 T CB 0.953 69.801 68.868 -0.033 0.000 1.280 42 T HN -0.632 7.589 8.240 -0.031 0.000 0.566 43 I N 1.041 121.568 120.570 -0.071 0.000 2.494 43 I HA 0.102 4.191 4.170 -0.136 0.000 0.289 43 I C -0.752 175.318 176.117 -0.077 0.000 1.106 43 I CA -3.410 57.835 61.300 -0.092 0.000 1.369 43 I CB -1.384 36.576 38.000 -0.066 0.000 1.410 43 I HN 0.165 8.342 8.210 -0.054 0.000 0.523 44 P HA 0.046 4.468 4.420 0.002 0.000 0.264 44 P C -0.841 176.475 177.300 0.027 0.000 1.537 44 P CA -0.567 62.505 63.100 -0.047 0.000 1.189 44 P CB -1.454 30.149 31.700 -0.162 0.000 1.687 45 K N 3.069 123.489 120.400 0.032 0.000 2.402 45 K HA -0.234 4.105 4.320 0.032 0.000 0.265 45 K C 0.496 177.145 176.600 0.082 0.000 0.978 45 K CA 0.505 56.818 56.287 0.044 0.000 0.913 45 K CB -0.127 32.392 32.500 0.030 0.000 0.954 45 K HN -0.305 7.957 8.250 0.019 0.000 0.511 46 G N -0.794 108.049 108.800 0.072 0.000 2.785 46 G HA2 -0.214 3.782 3.960 0.060 0.000 0.685 46 G HA3 -0.214 3.792 3.960 0.077 0.000 0.685 46 G C -0.985 173.986 174.900 0.118 0.000 1.480 46 G CA -0.797 44.350 45.100 0.080 0.000 0.915 46 G HN -0.059 8.263 8.290 0.053 0.000 0.576 47 M N 1.636 121.292 119.600 0.094 0.000 2.734 47 M HA -0.276 4.276 4.480 0.121 0.000 0.356 47 M C -0.964 175.425 176.300 0.148 0.000 1.790 47 M CA 0.770 56.134 55.300 0.106 0.000 1.231 47 M CB 0.351 32.985 32.600 0.056 0.000 2.102 47 M HN -0.014 8.316 8.290 0.067 0.000 0.463 48 W N 7.914 129.223 121.300 0.015 0.000 2.376 48 W HA 0.192 4.860 4.660 0.013 0.000 0.322 48 W C -2.313 174.221 176.519 0.025 0.000 1.160 48 W CA -0.123 57.233 57.345 0.018 0.000 1.218 48 W CB 1.558 31.031 29.460 0.022 0.000 1.205 48 W HN -0.220 8.159 8.180 0.331 0.000 0.559 49 I N 5.611 125.646 120.570 -0.893 0.000 2.534 49 I HA 0.230 4.130 4.170 -0.450 0.000 0.288 49 I C -1.128 174.174 176.117 -1.358 0.000 1.077 49 I CA -2.104 58.719 61.300 -0.794 0.000 1.051 49 I CB 2.412 40.180 38.000 -0.387 0.000 1.234 49 I HN -0.150 7.282 8.210 -1.297 0.000 0.425 50 C N 4.928 123.607 119.300 -1.035 0.000 2.692 50 C HA 0.056 3.908 4.460 -1.014 0.000 0.409 50 C C 0.008 174.704 174.990 -0.490 0.000 1.284 50 C CA -1.367 57.218 59.018 -0.723 0.000 1.909 50 C CB -0.549 27.113 27.740 -0.130 0.000 2.713 50 C HN 0.231 8.127 8.230 -0.557 0.000 0.649 51 P HA -0.175 4.103 4.420 -0.237 0.000 0.230 51 P C 1.153 178.341 177.300 -0.187 0.000 1.158 51 P CA 1.636 64.587 63.100 -0.249 0.000 0.769 51 P CB 0.120 31.707 31.700 -0.188 0.000 0.807 52 R N -2.742 117.644 120.500 -0.190 0.000 2.193 52 R HA -0.073 4.219 4.340 -0.079 0.000 0.213 52 R C 0.343 176.604 176.300 -0.065 0.000 1.055 52 R CA 1.965 58.010 56.100 -0.092 0.000 0.995 52 R CB -0.776 29.512 30.300 -0.020 0.000 0.893 52 R HN 0.051 8.103 8.270 -0.261 0.061 0.459 53 C N -1.420 117.824 119.300 -0.093 0.000 2.564 53 C HA -0.065 4.368 4.460 -0.044 0.000 0.281 53 C C 1.512 176.450 174.990 -0.087 0.000 1.314 53 C CA 1.525 60.498 59.018 -0.076 0.000 1.706 53 C CB -0.069 27.620 27.740 -0.085 0.000 2.109 53 C HN -0.546 7.463 8.230 -0.140 0.137 0.502 54 Q N -1.741 117.984 119.800 -0.125 0.000 2.197 54 Q HA -0.281 4.002 4.340 -0.096 0.000 0.207 54 Q C 0.329 176.282 176.000 -0.078 0.000 0.984 54 Q CA 2.185 57.923 55.803 -0.109 0.000 0.869 54 Q CB 0.056 28.711 28.738 -0.138 0.000 0.906 54 Q HN -0.554 7.614 8.270 -0.169 0.000 0.426 55 D N -1.838 118.518 120.400 -0.075 0.000 2.388 55 D HA 0.244 4.855 4.640 -0.048 0.000 0.254 55 D C -1.406 174.870 176.300 -0.040 0.000 1.111 55 D CA -0.381 53.587 54.000 -0.053 0.000 0.993 55 D CB 1.556 42.324 40.800 -0.053 0.000 1.118 55 D HN -0.686 7.602 8.370 -0.089 0.029 0.502 56 Q N 0.000 119.782 119.800 -0.029 0.000 0.000 56 Q HA 0.000 4.327 4.340 -0.022 0.000 0.000 56 Q CA 0.000 55.790 55.803 -0.021 0.000 0.000 56 Q CB 0.000 28.727 28.738 -0.017 0.000 0.000 56 Q HN 0.000 8.253 8.270 -0.029 0.000 0.000