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 2k57_1_A DATA FIRST_RESID 1 DATA SEQUENCE MASPTVITLN DGREIQAVDT PKYDEESGFY EFKQLDGKQT RINKDQVRTV DATA SEQUENCE KDLLE 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 4.491 4.480 0.019 0.000 0.227 1 M C 0.000 176.315 176.300 0.026 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 A N 4.171 127.005 122.820 0.023 0.000 2.343 2 A HA 0.369 4.707 4.320 0.031 0.000 0.316 2 A C -1.422 176.176 177.584 0.024 0.000 1.104 2 A CA 0.078 52.130 52.037 0.026 0.000 0.768 2 A CB 1.324 20.337 19.000 0.023 0.000 1.213 2 A HN 0.330 8.492 8.150 0.020 0.000 0.456 3 S N -0.065 115.651 115.700 0.027 0.000 2.543 3 S HA 0.295 4.776 4.470 0.019 0.000 0.273 3 S C -2.695 171.920 174.600 0.024 0.000 1.152 3 S CA -1.842 56.372 58.200 0.022 0.000 0.910 3 S CB 2.451 65.662 63.200 0.020 0.000 1.105 3 S HN -0.177 8.153 8.310 0.033 0.000 0.465 4 P HA 0.438 5.109 4.420 0.025 -0.236 0.276 4 P C -1.126 176.180 177.300 0.009 0.000 1.264 4 P CA -0.544 62.567 63.100 0.018 0.000 0.769 4 P CB 0.202 31.909 31.700 0.013 0.000 0.840 5 T N 7.752 122.312 114.554 0.010 0.000 2.840 5 T HA 0.296 4.733 4.350 -0.018 -0.098 0.287 5 T C -1.747 172.930 174.700 -0.037 0.000 0.991 5 T CA 0.034 62.127 62.100 -0.013 0.000 0.964 5 T CB 2.693 71.555 68.868 -0.010 0.000 0.954 5 T HN 0.566 8.820 8.240 0.024 0.000 0.438 6 V N 8.387 128.268 119.914 -0.055 0.000 2.364 6 V HA 0.437 4.683 4.120 -0.070 -0.168 0.272 6 V C -2.300 173.715 176.094 -0.132 0.000 1.036 6 V CA -2.144 60.111 62.300 -0.076 0.000 0.880 6 V CB 1.342 33.136 31.823 -0.050 0.000 0.991 6 V HN 0.919 9.081 8.190 -0.047 0.000 0.460 7 I N 11.221 131.663 120.570 -0.214 0.000 2.312 7 I HA 0.244 4.409 4.170 -0.250 -0.145 0.291 7 I C -0.708 175.279 176.117 -0.217 0.000 1.031 7 I CA -0.652 60.472 61.300 -0.294 0.000 1.293 7 I CB 0.715 38.375 38.000 -0.565 0.000 1.403 7 I HN 1.048 9.125 8.210 -0.222 0.000 0.484 8 T N 10.290 124.745 114.554 -0.166 0.000 2.744 8 T HA 0.297 4.722 4.350 -0.094 -0.131 0.291 8 T C -0.297 174.337 174.700 -0.111 0.000 0.957 8 T CA -0.033 61.999 62.100 -0.113 0.000 1.002 8 T CB 0.209 69.027 68.868 -0.084 0.000 0.919 8 T HN 0.476 8.614 8.240 -0.169 0.000 0.468 9 L N 5.675 126.851 121.223 -0.079 0.000 2.479 9 L HA 0.269 4.697 4.340 -0.078 -0.135 0.249 9 L C 0.889 177.735 176.870 -0.039 0.000 1.178 9 L CA -0.762 54.044 54.840 -0.057 0.000 0.811 9 L CB 0.542 42.590 42.059 -0.020 0.000 1.187 9 L HN 0.642 8.718 8.230 -0.063 0.116 0.480 10 N N -0.117 118.568 118.700 -0.024 0.000 2.094 10 N HA -0.444 4.281 4.740 -0.025 0.000 0.191 10 N C 1.350 176.853 175.510 -0.011 0.000 1.023 10 N CA 3.463 56.503 53.050 -0.016 0.000 0.857 10 N CB 0.247 38.733 38.487 -0.002 0.000 1.013 10 N HN 0.249 8.535 8.380 -0.016 0.084 0.426 11 D N -4.658 115.739 120.400 -0.005 0.000 2.277 11 D HA -0.121 4.518 4.640 -0.002 0.000 0.208 11 D C 0.912 177.207 176.300 -0.008 0.000 0.962 11 D CA 0.910 54.908 54.000 -0.003 0.000 0.865 11 D CB -0.166 40.637 40.800 0.004 0.000 0.939 11 D HN 0.190 8.559 8.370 -0.001 0.000 0.510 12 G N -0.234 108.558 108.800 -0.014 0.000 2.260 12 G HA2 -0.261 3.684 3.960 -0.025 0.000 0.179 12 G HA3 -0.261 3.690 3.960 -0.014 0.000 0.179 12 G C -1.454 173.436 174.900 -0.017 0.000 1.002 12 G CA -0.413 44.677 45.100 -0.018 0.000 0.677 12 G HN -0.619 7.508 8.290 -0.016 0.153 0.486 13 R N 1.639 122.133 120.500 -0.010 0.000 2.473 13 R HA -0.161 4.178 4.340 -0.000 0.000 0.315 13 R C -1.250 175.040 176.300 -0.016 0.000 0.972 13 R CA 0.770 56.868 56.100 -0.003 0.000 1.047 13 R CB 0.067 30.375 30.300 0.012 0.000 0.932 13 R HN -0.043 8.582 8.270 -0.006 -0.358 0.411 14 E N 5.982 126.173 120.200 -0.016 0.000 2.166 14 E HA 0.621 5.142 4.350 -0.059 -0.207 0.275 14 E C -0.778 175.815 176.600 -0.011 0.000 0.941 14 E CA -1.063 55.318 56.400 -0.032 0.000 0.784 14 E CB 1.802 31.482 29.700 -0.032 0.000 1.115 14 E HN 0.176 8.531 8.360 -0.008 0.000 0.399 15 I N 4.207 124.761 120.570 -0.027 0.000 2.465 15 I HA 0.290 4.494 4.170 0.058 0.000 0.291 15 I C -1.524 174.599 176.117 0.011 0.000 1.014 15 I CA -1.048 60.275 61.300 0.039 0.000 1.093 15 I CB 3.208 41.316 38.000 0.179 0.000 1.267 15 I HN 0.775 8.932 8.210 -0.088 0.000 0.431 16 Q N 6.665 126.496 119.800 0.052 0.000 2.278 16 Q HA 0.340 4.824 4.340 0.006 -0.141 0.257 16 Q C -1.331 174.726 176.000 0.095 0.000 0.928 16 Q CA -0.789 55.038 55.803 0.041 0.000 0.932 16 Q CB 1.466 30.220 28.738 0.028 0.000 1.221 16 Q HN 0.494 8.804 8.270 0.066 0.000 0.434 17 A N 2.974 125.850 122.820 0.094 0.000 2.320 17 A HA 0.703 5.270 4.320 0.168 -0.146 0.334 17 A C 0.083 177.716 177.584 0.082 0.000 1.147 17 A CA -2.313 49.807 52.037 0.139 0.000 0.820 17 A CB 2.764 21.886 19.000 0.203 0.000 1.218 17 A HN 0.898 8.963 8.150 0.046 0.113 0.482 18 V N -4.849 115.111 119.914 0.077 0.000 3.235 18 V HA 0.003 4.148 4.120 0.042 0.000 0.259 18 V C -1.088 175.036 176.094 0.050 0.000 1.133 18 V CA 0.789 63.120 62.300 0.051 0.000 1.128 18 V CB 0.239 32.086 31.823 0.041 0.000 0.757 18 V HN 0.271 8.514 8.190 0.088 0.000 0.469 19 D N -3.960 116.480 120.400 0.067 0.000 2.652 19 D HA 0.276 5.138 4.640 0.050 -0.192 0.285 19 D C -0.213 176.137 176.300 0.083 0.000 1.173 19 D CA -1.910 52.128 54.000 0.063 0.000 0.981 19 D CB 2.757 43.590 40.800 0.056 0.000 1.440 19 D HN -0.853 7.535 8.370 0.086 0.033 0.485 20 T N -2.485 112.115 114.554 0.076 0.000 2.907 20 T HA 0.158 4.554 4.350 0.077 0.000 0.298 20 T C -0.228 174.550 174.700 0.129 0.000 1.017 20 T CA -1.681 60.471 62.100 0.087 0.000 1.118 20 T CB -0.778 68.132 68.868 0.069 0.000 0.948 20 T HN 0.263 8.542 8.240 0.064 0.000 0.531 21 P HA 0.215 4.969 4.420 0.286 -0.162 0.276 21 P C -1.530 175.914 177.300 0.240 0.000 1.244 21 P CA -0.893 62.361 63.100 0.255 0.000 0.801 21 P CB 1.199 33.074 31.700 0.291 0.000 1.006 22 K N 1.377 121.922 120.400 0.242 0.000 2.358 22 K HA 0.310 4.721 4.320 0.152 0.000 0.260 22 K C -1.293 175.377 176.600 0.117 0.000 0.956 22 K CA -1.235 55.147 56.287 0.159 0.000 0.834 22 K CB 2.833 35.389 32.500 0.092 0.000 1.102 22 K HN 0.611 8.911 8.250 0.272 0.113 0.431 23 Y N 9.463 129.679 120.300 -0.141 0.000 2.486 23 Y HA 0.168 4.370 4.550 -0.786 -0.124 0.348 23 Y C -1.169 174.589 175.900 -0.238 0.000 1.000 23 Y CA -1.009 56.810 58.100 -0.468 0.000 1.253 23 Y CB 0.189 38.314 38.460 -0.558 0.000 1.140 23 Y HN 0.639 9.016 8.280 0.161 0.000 0.526 24 D N 8.664 128.726 120.400 -0.562 0.000 2.396 24 D HA 0.183 4.620 4.640 -0.337 0.000 0.225 24 D C -0.285 175.623 176.300 -0.654 0.000 1.121 24 D CA -0.991 52.745 54.000 -0.439 0.000 0.853 24 D CB 1.640 42.343 40.800 -0.163 0.000 1.043 24 D HN 0.448 8.550 8.370 -0.446 0.000 0.500 25 E N 6.453 126.284 120.200 -0.615 0.000 2.204 25 E HA -0.315 3.637 4.350 -0.664 0.000 0.195 25 E C 0.274 176.703 176.600 -0.286 0.000 0.990 25 E CA 2.788 58.897 56.400 -0.486 0.000 0.821 25 E CB 0.227 29.758 29.700 -0.281 0.000 0.750 25 E HN 0.510 8.578 8.360 -0.487 0.000 0.477 26 E N -1.316 118.755 120.200 -0.216 0.000 2.015 26 E HA -0.198 4.083 4.350 -0.115 0.000 0.191 26 E C 1.173 177.690 176.600 -0.139 0.000 0.991 26 E CA 1.875 58.194 56.400 -0.135 0.000 0.802 26 E CB -0.177 29.472 29.700 -0.086 0.000 0.759 26 E HN 0.061 8.253 8.360 -0.222 0.035 0.447 27 S N -3.396 112.217 115.700 -0.145 0.000 2.503 27 S HA 0.104 4.492 4.470 -0.138 0.000 0.215 27 S C 0.441 174.727 174.600 -0.523 0.000 1.003 27 S CA 0.433 58.529 58.200 -0.174 0.000 0.910 27 S CB 1.293 64.580 63.200 0.145 0.000 0.790 27 S HN -0.152 8.413 8.310 -0.134 -0.336 0.514 28 G N 0.107 108.643 108.800 -0.439 0.000 2.141 28 G HA2 -0.335 3.439 3.960 -0.357 0.000 0.242 28 G HA3 -0.335 3.366 3.960 -0.432 0.000 0.242 28 G C -1.342 173.335 174.900 -0.372 0.000 0.982 28 G CA 0.419 45.259 45.100 -0.433 0.000 0.662 28 G HN 0.178 8.253 8.290 -0.358 0.000 0.527 29 F N -1.801 118.129 119.950 -0.033 0.000 2.457 29 F HA 0.375 5.121 4.527 0.190 -0.105 0.330 29 F C -1.137 174.708 175.800 0.074 0.000 1.069 29 F CA -2.023 56.031 58.000 0.090 0.000 1.009 29 F CB 2.147 41.193 39.000 0.077 0.000 1.276 29 F HN -0.989 7.157 8.300 -0.182 0.045 0.492 30 Y N -0.803 119.761 120.300 0.440 0.000 2.335 30 Y HA 0.276 5.208 4.550 0.359 -0.167 0.339 30 Y C -0.220 175.915 175.900 0.393 0.000 0.987 30 Y CA -0.751 57.581 58.100 0.388 0.000 1.140 30 Y CB 0.959 39.621 38.460 0.337 0.000 1.173 30 Y HN 0.834 9.458 8.280 0.747 0.104 0.486 31 E N 4.423 124.858 120.200 0.391 0.000 2.115 31 E HA 0.692 5.296 4.350 0.109 -0.189 0.282 31 E C -0.782 176.009 176.600 0.319 0.000 0.987 31 E CA -1.194 55.342 56.400 0.227 0.000 0.797 31 E CB 1.344 31.107 29.700 0.104 0.000 1.086 31 E HN 0.761 9.196 8.360 0.307 0.108 0.397 32 F N 0.826 120.832 119.950 0.093 0.000 2.591 32 F HA 0.524 5.096 4.527 0.075 0.000 0.309 32 F C -2.439 173.386 175.800 0.041 0.000 1.098 32 F CA -2.564 55.480 58.000 0.073 0.000 0.937 32 F CB 3.065 42.112 39.000 0.078 0.000 1.250 32 F HN 0.643 8.735 8.300 -0.347 0.000 0.447 33 K N 3.590 124.067 120.400 0.128 0.000 2.264 33 K HA 0.260 4.704 4.320 -0.057 -0.159 0.277 33 K C -0.280 176.376 176.600 0.093 0.000 1.067 33 K CA -1.368 54.941 56.287 0.036 0.000 0.900 33 K CB 0.682 33.206 32.500 0.041 0.000 1.124 33 K HN 0.622 8.994 8.250 0.202 0.000 0.469 34 Q N 4.837 124.663 119.800 0.044 0.000 2.584 34 Q HA -0.146 4.445 4.340 0.175 -0.146 0.235 34 Q C 2.277 178.313 176.000 0.060 0.000 1.079 34 Q CA 1.085 56.941 55.803 0.088 0.000 0.977 34 Q CB 0.916 29.678 28.738 0.039 0.000 1.293 34 Q HN 0.663 8.903 8.270 -0.049 0.000 0.553 35 L N 0.857 122.115 121.223 0.059 0.000 2.129 35 L HA -0.332 4.032 4.340 0.041 0.000 0.212 35 L C 1.427 178.312 176.870 0.024 0.000 1.087 35 L CA 2.951 57.815 54.840 0.039 0.000 0.757 35 L CB -0.627 41.453 42.059 0.034 0.000 0.896 35 L HN 0.298 8.572 8.230 0.072 0.000 0.434 36 D N -3.542 116.869 120.400 0.018 0.000 2.348 36 D HA -0.087 4.557 4.640 0.008 0.000 0.216 36 D C 0.962 177.264 176.300 0.003 0.000 0.970 36 D CA 0.246 54.250 54.000 0.007 0.000 0.889 36 D CB -0.394 40.406 40.800 0.000 0.000 0.912 36 D HN -0.411 7.940 8.370 0.021 0.031 0.524 37 G N -2.069 106.735 108.800 0.006 0.000 2.141 37 G HA2 -0.412 3.553 3.960 0.008 0.000 0.242 37 G HA3 -0.412 3.548 3.960 0.000 0.000 0.242 37 G C -1.047 173.844 174.900 -0.014 0.000 0.982 37 G CA -0.067 45.033 45.100 0.001 0.000 0.662 37 G HN 0.133 8.230 8.290 0.014 0.200 0.527 38 K N 0.430 120.814 120.400 -0.026 0.000 2.211 38 K HA 0.049 4.341 4.320 -0.047 0.000 0.275 38 K C -1.191 175.354 176.600 -0.093 0.000 1.024 38 K CA -1.035 55.220 56.287 -0.053 0.000 0.887 38 K CB 0.655 33.122 32.500 -0.056 0.000 1.084 38 K HN -0.289 7.906 8.250 -0.018 0.044 0.463 39 Q N 7.146 126.884 119.800 -0.102 0.000 2.296 39 Q HA -0.046 4.354 4.340 -0.173 -0.163 0.262 39 Q C -0.191 175.667 176.000 -0.236 0.000 0.981 39 Q CA 0.720 56.431 55.803 -0.154 0.000 0.905 39 Q CB 0.743 29.422 28.738 -0.098 0.000 1.186 39 Q HN 0.531 8.754 8.270 -0.077 0.000 0.399 40 T N 6.888 121.188 114.554 -0.424 0.000 2.901 40 T HA 0.303 4.469 4.350 -0.307 0.000 0.293 40 T C -2.182 172.197 174.700 -0.535 0.000 1.084 40 T CA -1.787 60.033 62.100 -0.467 0.000 1.008 40 T CB 2.322 70.899 68.868 -0.485 0.000 1.170 40 T HN 0.821 8.723 8.240 -0.563 0.000 0.509 41 R N 3.466 123.760 120.500 -0.343 0.000 2.574 41 R HA 0.909 5.484 4.340 -0.034 -0.256 0.288 41 R C -1.108 175.121 176.300 -0.119 0.000 1.004 41 R CA -1.445 54.543 56.100 -0.186 0.000 0.895 41 R CB 2.834 32.968 30.300 -0.277 0.000 1.191 41 R HN 0.318 8.400 8.270 -0.314 0.000 0.444 42 I N 2.335 123.043 120.570 0.230 0.000 2.828 42 I HA 0.387 4.650 4.170 0.156 0.000 0.302 42 I C -2.526 173.948 176.117 0.595 0.000 1.101 42 I CA -2.406 59.085 61.300 0.319 0.000 1.031 42 I CB 4.564 42.759 38.000 0.325 0.000 1.231 42 I HN 0.057 8.519 8.210 0.419 0.000 0.427 43 N N 5.207 124.263 118.700 0.594 0.000 2.441 43 N HA -0.123 4.938 4.740 0.535 0.000 0.251 43 N C 1.448 177.186 175.510 0.379 0.000 1.242 43 N CA 0.882 54.224 53.050 0.485 0.000 0.898 43 N CB 0.521 39.188 38.487 0.300 0.000 1.100 43 N HN 0.227 8.878 8.380 0.452 0.000 0.443 44 K N 3.920 124.533 120.400 0.354 0.000 2.281 44 K HA -0.344 4.460 4.320 0.807 0.000 0.203 44 K C 0.422 177.163 176.600 0.234 0.000 1.046 44 K CA 2.934 59.492 56.287 0.451 0.000 0.938 44 K CB -0.487 32.248 32.500 0.391 0.000 0.737 44 K HN 0.030 8.417 8.250 0.228 0.000 0.458 45 D N -5.017 115.473 120.400 0.151 0.000 2.333 45 D HA -0.109 4.568 4.640 0.061 0.000 0.208 45 D C 0.438 176.771 176.300 0.055 0.000 0.984 45 D CA 0.606 54.654 54.000 0.080 0.000 0.873 45 D CB -1.327 39.511 40.800 0.064 0.000 0.935 45 D HN 0.146 8.563 8.370 0.160 0.049 0.521 46 Q N -2.016 117.832 119.800 0.080 0.000 2.378 46 Q HA 0.007 4.371 4.340 0.040 0.000 0.205 46 Q C -0.084 175.910 176.000 -0.010 0.000 0.954 46 Q CA 0.467 56.301 55.803 0.051 0.000 0.901 46 Q CB 0.526 29.321 28.738 0.095 0.000 0.981 46 Q HN -0.330 7.867 8.270 0.132 0.152 0.483 47 V N -0.713 119.164 119.914 -0.060 0.000 2.427 47 V HA -0.118 3.903 4.120 -0.165 0.000 0.268 47 V C -0.865 175.139 176.094 -0.149 0.000 1.046 47 V CA 0.075 62.268 62.300 -0.178 0.000 0.970 47 V CB 0.011 31.586 31.823 -0.413 0.000 1.001 47 V HN -0.787 7.344 8.190 -0.024 0.045 0.476 48 R N 8.446 128.872 120.500 -0.124 0.000 2.048 48 R HA -0.075 4.217 4.340 -0.080 0.000 0.224 48 R C 0.225 176.457 176.300 -0.113 0.000 1.163 48 R CA 1.834 57.876 56.100 -0.096 0.000 0.956 48 R CB 1.097 31.355 30.300 -0.070 0.000 0.849 48 R HN 0.668 8.768 8.270 -0.123 0.097 0.435 49 T N -1.498 112.980 114.554 -0.126 0.000 2.886 49 T HA 0.230 4.511 4.350 -0.114 0.000 0.292 49 T C -1.899 172.710 174.700 -0.151 0.000 1.012 49 T CA -1.039 60.989 62.100 -0.120 0.000 0.982 49 T CB 2.823 71.640 68.868 -0.085 0.000 1.018 49 T HN -0.244 7.919 8.240 -0.129 0.000 0.451 50 V N 5.398 125.225 119.914 -0.145 0.000 2.313 50 V HA 0.184 4.200 4.120 -0.174 0.000 0.278 50 V C -0.703 175.336 176.094 -0.092 0.000 1.017 50 V CA -0.373 61.839 62.300 -0.146 0.000 0.823 50 V CB 0.110 31.838 31.823 -0.158 0.000 1.010 50 V HN 0.387 8.502 8.190 -0.125 0.000 0.443 51 K N 7.669 128.020 120.400 -0.083 0.000 2.469 51 K HA 0.305 4.598 4.320 -0.045 0.000 0.254 51 K C -1.964 174.610 176.600 -0.044 0.000 0.939 51 K CA -1.872 54.382 56.287 -0.054 0.000 0.812 51 K CB 4.064 36.534 32.500 -0.049 0.000 1.301 51 K HN -0.143 8.047 8.250 -0.100 0.000 0.433 52 D N 0.711 121.094 120.400 -0.028 0.000 2.354 52 D HA 0.130 4.871 4.640 -0.018 -0.112 0.247 52 D C 1.622 177.912 176.300 -0.017 0.000 1.138 52 D CA 0.579 54.568 54.000 -0.018 0.000 0.958 52 D CB 1.240 42.034 40.800 -0.009 0.000 1.144 52 D HN -0.094 8.403 8.370 -0.025 -0.142 0.458 53 L N -0.204 121.012 121.223 -0.010 0.000 2.610 53 L HA -0.099 4.234 4.340 -0.012 0.000 0.232 53 L C 0.673 177.539 176.870 -0.006 0.000 1.149 53 L CA 1.858 56.693 54.840 -0.008 0.000 0.872 53 L CB 0.065 42.121 42.059 -0.004 0.000 0.992 53 L HN 0.620 8.846 8.230 -0.007 0.000 0.447 54 L N -3.085 118.135 121.223 -0.005 0.000 2.728 54 L HA 0.063 4.402 4.340 -0.002 0.000 0.235 54 L C 0.248 177.115 176.870 -0.005 0.000 1.197 54 L CA -0.693 54.145 54.840 -0.003 0.000 0.992 54 L CB -1.043 41.016 42.059 -0.001 0.000 1.263 54 L HN -0.309 7.831 8.230 -0.006 0.087 0.484 55 E N 0.000 120.195 120.200 -0.008 0.000 2.725 55 E HA 0.000 4.344 4.350 -0.009 0.000 0.291 55 E CA 0.000 56.394 56.400 -0.009 0.000 0.976 55 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 55 E HN 0.000 8.261 8.360 -0.009 0.093 0.440