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 1hdl_3_A DATA FIRST_RESID 1 DATA SEQUENCE KNEDQEMcHE FQAFMKNGKL FcPQDKKFFQ SLDGIMFINK cATcKMILEK DATA SEQUENCE EAKSQ 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 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1 K C 0.000 176.602 176.600 0.003 0.000 0.988 1 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 1 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 2 N N 1.255 119.958 118.700 0.005 0.000 2.419 2 N HA 0.085 4.832 4.740 0.013 0.000 0.264 2 N C 0.099 175.619 175.510 0.016 0.000 1.031 2 N CA -0.096 52.961 53.050 0.012 0.000 0.951 2 N CB 0.996 39.492 38.487 0.014 0.000 1.101 2 N HN -0.143 8.238 8.380 0.002 0.000 0.488 3 E N 2.789 122.999 120.200 0.016 0.000 2.472 3 E HA -0.212 4.146 4.350 0.012 0.000 0.200 3 E C -0.185 176.430 176.600 0.026 0.000 1.046 3 E CA 1.455 57.864 56.400 0.015 0.000 0.871 3 E CB 0.309 30.015 29.700 0.010 0.000 0.806 3 E HN 0.684 9.053 8.360 0.014 0.000 0.533 4 D N -2.772 117.654 120.400 0.043 0.000 2.271 4 D HA -0.035 4.645 4.640 0.066 0.000 0.206 4 D C 0.718 177.068 176.300 0.083 0.000 0.967 4 D CA 0.757 54.806 54.000 0.081 0.000 0.867 4 D CB 0.358 41.239 40.800 0.135 0.000 0.960 4 D HN -0.092 8.228 8.370 0.041 0.075 0.509 5 Q N -3.056 116.771 119.800 0.044 0.000 2.070 5 Q HA -0.487 3.855 4.340 0.003 0.000 0.177 5 Q C 0.491 176.483 176.000 -0.013 0.000 2.921 5 Q CA 2.622 58.434 55.803 0.015 0.000 0.206 5 Q CB -1.135 27.615 28.738 0.020 0.000 0.258 5 Q HN -0.447 7.747 8.270 0.036 0.097 0.373 6 E N 0.335 120.535 120.200 -0.000 0.000 3.057 6 E HA -0.121 4.147 4.350 -0.136 0.000 0.314 6 E C 0.381 176.733 176.600 -0.413 0.000 1.433 6 E CA -0.045 56.272 56.400 -0.138 0.000 1.546 6 E CB -2.058 27.613 29.700 -0.048 0.000 1.224 6 E HN -0.037 8.316 8.360 0.061 0.044 0.483 7 M N -1.614 117.854 119.600 -0.220 0.000 2.252 7 M HA -0.446 4.015 4.480 -0.033 0.000 0.257 7 M C -0.410 175.643 176.300 -0.411 0.000 1.077 7 M CA 3.235 58.420 55.300 -0.191 0.000 1.066 7 M CB 0.075 32.621 32.600 -0.090 0.000 1.380 7 M HN 0.334 8.474 8.290 -0.120 0.078 0.412 8 c N -2.632 115.681 118.600 -0.478 0.000 2.265 8 c HA 0.003 4.458 4.570 -0.193 0.000 0.332 8 c C -0.693 173.069 174.090 -0.547 0.000 1.248 8 c CA -0.340 55.777 56.329 -0.353 0.000 1.727 8 c CB -0.586 41.820 42.510 -0.174 0.000 2.348 8 c HN -0.205 7.751 8.230 -0.388 0.041 0.519 9 H N 4.192 123.262 119.070 -0.000 0.000 3.205 9 H HA 0.187 4.823 4.556 -0.061 -0.116 0.252 9 H C 1.076 176.327 175.328 -0.129 0.000 1.015 9 H CA 0.567 56.581 56.048 -0.056 0.000 1.192 9 H CB 1.519 31.250 29.762 -0.051 0.000 1.474 9 H HN 0.343 8.591 8.280 -0.053 0.000 0.484 10 E N 1.704 121.895 120.200 -0.014 0.000 2.072 10 E HA -0.277 3.921 4.350 -0.253 0.000 0.191 10 E C 1.674 177.891 176.600 -0.639 0.000 0.985 10 E CA 2.415 58.670 56.400 -0.241 0.000 0.801 10 E CB -0.166 29.450 29.700 -0.139 0.000 0.750 10 E HN 0.167 8.566 8.360 0.065 0.000 0.452 11 F N -2.118 117.595 119.950 -0.395 0.000 2.615 11 F HA -0.055 3.802 4.527 -1.117 0.000 0.297 11 F C 2.007 177.459 175.800 -0.579 0.000 1.124 11 F CA 2.237 59.905 58.000 -0.554 0.000 1.451 11 F CB 0.199 39.155 39.000 -0.073 0.000 1.103 11 F HN -0.675 7.760 8.300 0.224 0.000 0.569 12 Q N 1.521 121.193 119.800 -0.214 0.000 2.173 12 Q HA -0.481 3.806 4.340 -0.088 0.000 0.208 12 Q C 1.470 177.349 176.000 -0.201 0.000 0.989 12 Q CA 3.524 59.239 55.803 -0.147 0.000 0.872 12 Q CB -0.580 28.116 28.738 -0.070 0.000 0.909 12 Q HN 0.447 8.492 8.270 -0.142 0.139 0.420 13 A N -2.462 120.125 122.820 -0.388 0.000 2.070 13 A HA -0.178 4.112 4.320 -0.050 0.000 0.220 13 A C 0.756 178.386 177.584 0.077 0.000 1.159 13 A CA 1.814 53.724 52.037 -0.210 0.000 0.656 13 A CB -0.435 18.368 19.000 -0.329 0.000 0.800 13 A HN -0.337 7.474 8.150 -0.547 0.010 0.453 14 F N -5.252 114.645 119.950 -0.088 0.000 2.664 14 F HA 0.119 4.618 4.527 -0.048 0.000 0.301 14 F C -1.060 174.118 175.800 -1.036 0.000 1.126 14 F CA -2.535 55.139 58.000 -0.544 0.000 1.373 14 F CB -1.242 37.462 39.000 -0.493 0.000 1.042 14 F HN -0.148 7.561 8.300 -0.640 0.207 0.535 15 M N -2.272 117.241 119.600 -0.145 0.000 2.080 15 M HA 0.531 5.084 4.480 -0.159 -0.168 0.350 15 M C -1.160 175.260 176.300 0.200 0.000 1.173 15 M CA -0.671 54.600 55.300 -0.048 0.000 1.052 15 M CB 1.633 34.222 32.600 -0.019 0.000 1.577 15 M HN -0.274 7.822 8.290 -0.021 0.181 0.455 16 K N 6.712 127.320 120.400 0.346 0.000 2.231 16 K HA 0.117 4.619 4.320 0.304 0.000 0.255 16 K C -0.445 176.262 176.600 0.178 0.000 1.108 16 K CA -0.523 55.962 56.287 0.329 0.000 0.997 16 K CB -0.344 32.400 32.500 0.407 0.000 1.549 16 K HN 1.079 9.405 8.250 0.330 0.122 0.419 17 N N 7.737 126.513 118.700 0.127 0.000 2.727 17 N HA -0.307 4.474 4.740 0.069 0.000 0.251 17 N C -0.232 175.321 175.510 0.072 0.000 1.040 17 N CA 1.114 54.214 53.050 0.084 0.000 0.712 17 N CB -2.053 36.481 38.487 0.077 0.000 0.912 17 N HN 0.494 8.951 8.380 0.129 0.000 0.545 18 G N -5.472 103.367 108.800 0.064 0.000 2.225 18 G HA2 -0.497 3.487 3.960 0.039 0.000 0.254 18 G HA3 -0.497 3.480 3.960 0.029 0.000 0.254 18 G C -0.822 174.110 174.900 0.053 0.000 0.988 18 G CA 0.121 45.247 45.100 0.044 0.000 0.625 18 G HN 0.227 8.556 8.290 0.066 0.000 0.527 19 K N 2.628 123.083 120.400 0.093 0.000 2.264 19 K HA 0.239 4.611 4.320 0.088 0.000 0.277 19 K C -1.811 174.859 176.600 0.117 0.000 1.067 19 K CA -1.765 54.595 56.287 0.121 0.000 0.900 19 K CB 0.110 32.714 32.500 0.173 0.000 1.124 19 K HN -0.490 7.597 8.250 0.113 0.231 0.469 20 L N 7.293 128.535 121.223 0.031 0.000 2.261 20 L HA 0.391 4.742 4.340 -0.301 -0.191 0.289 20 L C -0.173 176.673 176.870 -0.040 0.000 1.059 20 L CA -1.054 53.719 54.840 -0.113 0.000 0.816 20 L CB 0.803 42.821 42.059 -0.068 0.000 1.191 20 L HN 0.560 8.812 8.230 0.036 0.000 0.431 21 F N 2.126 122.187 119.950 0.184 0.000 2.560 21 F HA 0.163 4.755 4.527 0.108 0.000 0.338 21 F C -0.796 175.116 175.800 0.187 0.000 1.201 21 F CA -2.121 55.965 58.000 0.143 0.000 1.291 21 F CB -2.339 36.723 39.000 0.105 0.000 1.627 21 F HN -0.107 7.309 8.300 -1.474 0.000 0.588 22 c N 1.516 120.235 118.600 0.199 0.000 2.385 22 c HA -0.141 4.712 4.570 0.473 0.000 0.275 22 c C -0.606 173.683 174.090 0.332 0.000 1.207 22 c CA 2.703 59.212 56.329 0.300 0.000 1.760 22 c CB -1.872 40.718 42.510 0.134 0.000 2.051 22 c HN 0.123 8.381 8.230 0.124 0.047 0.467 23 P HA -0.054 4.490 4.420 0.206 0.000 0.258 23 P C -1.485 175.932 177.300 0.196 0.000 1.563 23 P CA 0.885 64.106 63.100 0.201 0.000 1.241 23 P CB -1.962 29.820 31.700 0.136 0.000 1.811 24 Q N 3.644 123.565 119.800 0.202 0.000 2.274 24 Q HA 0.012 4.395 4.340 0.072 0.000 0.172 24 Q C -0.540 175.462 176.000 0.003 0.000 0.613 24 Q CA -0.011 55.848 55.803 0.095 0.000 0.789 24 Q CB 1.836 30.619 28.738 0.074 0.000 1.125 24 Q HN 0.127 8.547 8.270 0.278 0.016 0.501 25 D N 0.751 121.123 120.400 -0.047 0.000 2.468 25 D HA 0.274 4.782 4.640 -0.220 0.000 0.272 25 D C -0.431 175.567 176.300 -0.503 0.000 1.221 25 D CA -0.287 53.538 54.000 -0.292 0.000 0.860 25 D CB 0.317 40.871 40.800 -0.410 0.000 1.190 25 D HN 0.204 8.586 8.370 0.020 0.000 0.509 26 K N 2.094 122.461 120.400 -0.054 0.000 2.574 26 K HA -0.277 4.467 4.320 0.708 0.000 0.193 26 K C 1.165 177.742 176.600 -0.038 0.000 1.035 26 K CA 1.515 57.969 56.287 0.279 0.000 0.982 26 K CB -0.102 32.642 32.500 0.406 0.000 0.795 26 K HN 0.392 8.665 8.250 0.037 0.000 0.491 27 K N 0.309 120.470 120.400 -0.399 0.000 2.242 27 K HA -0.395 3.859 4.320 -0.110 0.000 0.206 27 K C 2.182 178.681 176.600 -0.168 0.000 1.045 27 K CA 3.009 59.117 56.287 -0.298 0.000 0.930 27 K CB -0.499 31.736 32.500 -0.442 0.000 0.726 27 K HN -0.625 7.396 8.250 -0.484 -0.061 0.462 28 F N -1.515 118.445 119.950 0.016 0.000 2.271 28 F HA -0.304 4.215 4.527 -0.013 0.000 0.302 28 F C 1.711 177.623 175.800 0.188 0.000 1.063 28 F CA 0.872 58.884 58.000 0.020 0.000 1.362 28 F CB -1.529 37.355 39.000 -0.193 0.000 1.060 28 F HN -0.762 6.671 8.300 -1.373 0.043 0.521 29 F N 0.042 120.152 119.950 0.266 0.000 2.346 29 F HA -0.341 4.342 4.527 0.260 0.000 0.301 29 F C 0.785 176.665 175.800 0.133 0.000 1.070 29 F CA 2.247 60.375 58.000 0.214 0.000 1.407 29 F CB 0.017 39.117 39.000 0.166 0.000 1.072 29 F HN 0.374 8.804 8.300 0.509 0.175 0.543 30 Q N -2.012 117.999 119.800 0.351 0.000 2.541 30 Q HA -0.169 4.357 4.340 0.310 0.000 0.215 30 Q C -0.366 175.701 176.000 0.112 0.000 0.977 30 Q CA 1.681 57.624 55.803 0.233 0.000 0.934 30 Q CB 0.546 29.379 28.738 0.158 0.000 0.988 30 Q HN -0.003 8.287 8.270 0.316 0.170 0.521 31 S N -2.392 113.354 115.700 0.076 0.000 2.618 31 S HA 0.204 4.686 4.470 0.019 0.000 0.277 31 S C -0.864 173.729 174.600 -0.012 0.000 1.138 31 S CA -0.961 57.259 58.200 0.033 0.000 0.844 31 S CB 2.787 66.028 63.200 0.068 0.000 1.127 31 S HN -0.231 7.958 8.310 0.109 0.187 0.474 32 L N 2.683 123.893 121.223 -0.021 0.000 1.976 32 L HA -0.357 3.940 4.340 -0.071 0.000 0.209 32 L C 0.863 177.737 176.870 0.007 0.000 1.071 32 L CA 4.327 59.149 54.840 -0.031 0.000 0.746 32 L CB -0.223 41.824 42.059 -0.020 0.000 0.890 32 L HN 0.419 8.644 8.230 -0.010 0.000 0.432 33 D N -2.472 117.938 120.400 0.018 0.000 2.158 33 D HA -0.274 4.380 4.640 0.024 0.000 0.197 33 D C 2.136 178.470 176.300 0.057 0.000 0.995 33 D CA 3.397 57.412 54.000 0.024 0.000 0.846 33 D CB -0.882 39.920 40.800 0.003 0.000 0.941 33 D HN 0.250 8.627 8.370 0.011 0.000 0.456 34 G N -1.022 107.832 108.800 0.090 0.000 2.403 34 G HA2 -0.193 4.082 3.960 0.285 0.000 0.216 34 G HA3 -0.193 3.830 3.960 0.104 0.000 0.216 34 G C 1.593 176.702 174.900 0.348 0.000 1.154 34 G CA 1.641 46.870 45.100 0.215 0.000 0.784 34 G HN -0.000 8.241 8.290 0.072 0.092 0.538 35 I N 2.974 123.632 120.570 0.148 0.000 2.264 35 I HA -0.448 3.761 4.170 0.064 0.000 0.248 35 I C 1.620 177.817 176.117 0.135 0.000 1.111 35 I CA 2.827 64.154 61.300 0.045 0.000 1.382 35 I CB -0.631 37.253 38.000 -0.193 0.000 1.060 35 I HN 0.585 8.612 8.210 0.060 0.219 0.418 36 M N -0.721 118.959 119.600 0.133 0.000 2.082 36 M HA -0.351 4.372 4.480 0.075 -0.198 0.258 36 M C 2.772 179.207 176.300 0.225 0.000 1.071 36 M CA 2.069 57.448 55.300 0.132 0.000 1.103 36 M CB -1.316 31.350 32.600 0.109 0.000 1.307 36 M HN 0.254 8.507 8.290 0.106 0.100 0.409 37 F N 0.279 120.331 119.950 0.169 0.000 2.063 37 F HA -0.475 4.353 4.527 0.501 0.000 0.298 37 F C 1.597 177.701 175.800 0.507 0.000 1.105 37 F CA 3.309 61.530 58.000 0.369 0.000 1.215 37 F CB -0.827 38.251 39.000 0.130 0.000 0.972 37 F HN -0.858 7.698 8.300 0.426 0.000 0.483 38 I N -2.207 118.030 120.570 -0.556 0.000 2.248 38 I HA -0.687 2.836 4.170 -1.079 0.000 0.248 38 I C 1.648 177.615 176.117 -0.251 0.000 1.107 38 I CA 4.149 65.098 61.300 -0.585 0.000 1.373 38 I CB -0.731 37.262 38.000 -0.011 0.000 1.055 38 I HN -0.664 7.699 8.210 0.255 0.000 0.418 39 N N -2.117 116.527 118.700 -0.093 0.000 2.270 39 N HA -0.244 4.455 4.740 -0.068 0.000 0.181 39 N C 1.389 176.830 175.510 -0.115 0.000 1.016 39 N CA 2.490 55.499 53.050 -0.068 0.000 0.870 39 N CB -0.070 38.410 38.487 -0.012 0.000 0.979 39 N HN 0.035 8.278 8.380 -0.018 0.126 0.431 40 K N -0.252 120.086 120.400 -0.102 0.000 2.352 40 K HA 0.076 4.284 4.320 -0.186 0.000 0.194 40 K C 1.488 177.644 176.600 -0.740 0.000 1.038 40 K CA 1.101 57.262 56.287 -0.209 0.000 1.023 40 K CB 0.299 32.864 32.500 0.109 0.000 0.840 40 K HN -0.369 7.742 8.250 -0.004 0.137 0.519 41 c N 1.821 119.934 118.600 -0.811 0.000 2.437 41 c HA -0.300 2.856 4.570 -2.356 0.000 0.284 41 c C 1.640 175.348 174.090 -0.637 0.000 1.208 41 c CA 3.637 59.312 56.329 -1.091 0.000 1.764 41 c CB -1.622 40.558 42.510 -0.551 0.000 2.039 41 c HN 0.834 8.548 8.230 -0.447 0.248 0.444 42 A N -1.910 120.693 122.820 -0.360 0.000 1.972 42 A HA -0.307 3.900 4.320 -0.189 0.000 0.219 42 A C 1.903 179.350 177.584 -0.229 0.000 1.169 42 A CA 3.310 55.212 52.037 -0.226 0.000 0.635 42 A CB -0.735 18.178 19.000 -0.145 0.000 0.810 42 A HN 0.108 8.065 8.150 -0.322 0.000 0.446 43 T N 0.663 115.064 114.554 -0.255 0.000 2.668 43 T HA -0.308 3.954 4.350 -0.148 0.000 0.262 43 T C 1.346 175.905 174.700 -0.234 0.000 1.045 43 T CA 4.014 65.994 62.100 -0.201 0.000 1.152 43 T CB -0.416 68.348 68.868 -0.174 0.000 0.864 43 T HN -0.477 7.576 8.240 -0.284 0.016 0.419 44 c N 2.181 120.572 118.600 -0.348 0.000 2.403 44 c HA -0.348 4.090 4.570 -0.220 0.000 0.282 44 c C 1.481 175.421 174.090 -0.249 0.000 1.297 44 c CA 2.657 58.796 56.329 -0.317 0.000 1.785 44 c CB -1.438 40.763 42.510 -0.514 0.000 1.963 44 c HN 0.590 8.403 8.230 -0.455 0.144 0.507 45 K N 0.342 120.583 120.400 -0.264 0.000 2.026 45 K HA -0.365 3.872 4.320 -0.140 0.000 0.208 45 K C 1.963 178.496 176.600 -0.112 0.000 1.048 45 K CA 3.340 59.529 56.287 -0.162 0.000 0.929 45 K CB -0.255 32.155 32.500 -0.149 0.000 0.713 45 K HN -0.432 7.486 8.250 -0.337 0.130 0.439 46 M N -3.220 116.313 119.600 -0.111 0.000 2.358 46 M HA -0.158 4.284 4.480 -0.063 0.000 0.264 46 M C 2.037 178.292 176.300 -0.075 0.000 1.064 46 M CA 2.971 58.223 55.300 -0.079 0.000 1.093 46 M CB -0.437 32.117 32.600 -0.076 0.000 1.401 46 M HN -0.644 7.565 8.290 -0.134 0.000 0.440 47 I N -1.237 119.277 120.570 -0.093 0.000 2.264 47 I HA -0.453 3.673 4.170 -0.073 0.000 0.248 47 I C 1.614 177.691 176.117 -0.066 0.000 1.111 47 I CA 2.439 63.689 61.300 -0.084 0.000 1.382 47 I CB -1.626 36.310 38.000 -0.108 0.000 1.060 47 I HN -0.438 7.554 8.210 -0.118 0.147 0.418 48 L N -1.934 119.249 121.223 -0.065 0.000 2.109 48 L HA -0.283 4.032 4.340 -0.042 0.000 0.207 48 L C 2.332 179.182 176.870 -0.034 0.000 1.086 48 L CA 2.453 57.266 54.840 -0.045 0.000 0.760 48 L CB -1.417 40.616 42.059 -0.042 0.000 0.910 48 L HN -0.573 7.602 8.230 -0.078 0.008 0.437 49 E N -1.632 118.547 120.200 -0.036 0.000 2.265 49 E HA -0.322 4.017 4.350 -0.019 0.000 0.196 49 E C 2.042 178.627 176.600 -0.025 0.000 0.996 49 E CA 2.475 58.859 56.400 -0.026 0.000 0.832 49 E CB -0.308 29.375 29.700 -0.029 0.000 0.756 49 E HN -0.739 7.519 8.360 -0.045 0.074 0.491 50 K N -1.868 118.513 120.400 -0.031 0.000 2.076 50 K HA -0.165 4.141 4.320 -0.024 0.000 0.204 50 K C 1.613 178.200 176.600 -0.022 0.000 1.051 50 K CA 1.817 58.087 56.287 -0.027 0.000 0.949 50 K CB 0.070 32.549 32.500 -0.034 0.000 0.726 50 K HN -0.241 7.840 8.250 -0.039 0.146 0.443 51 E N -1.864 118.322 120.200 -0.023 0.000 2.209 51 E HA -0.283 4.058 4.350 -0.016 0.000 0.196 51 E C 0.465 177.058 176.600 -0.012 0.000 0.993 51 E CA 1.739 58.129 56.400 -0.017 0.000 0.819 51 E CB -0.035 29.654 29.700 -0.018 0.000 0.745 51 E HN -0.772 7.571 8.360 -0.028 0.000 0.477 52 A N -1.608 121.205 122.820 -0.012 0.000 2.409 52 A HA 0.011 4.328 4.320 -0.005 0.000 0.262 52 A C -0.810 176.769 177.584 -0.007 0.000 1.113 52 A CA 0.071 52.104 52.037 -0.007 0.000 0.790 52 A CB 0.077 19.074 19.000 -0.006 0.000 1.046 52 A HN -0.753 7.257 8.150 -0.015 0.130 0.496 53 K N 1.643 122.040 120.400 -0.005 0.000 3.096 53 K HA -0.313 4.005 4.320 -0.004 0.000 0.266 53 K C -0.301 176.296 176.600 -0.007 0.000 1.043 53 K CA 1.062 57.346 56.287 -0.005 0.000 0.758 53 K CB -2.122 30.375 32.500 -0.005 0.000 1.260 53 K HN 0.458 8.705 8.250 -0.004 0.000 0.481 54 S N -2.904 112.792 115.700 -0.007 0.000 2.469 54 S HA -0.213 4.251 4.470 -0.010 0.000 0.238 54 S C 0.198 174.794 174.600 -0.007 0.000 0.998 54 S CA 2.189 60.384 58.200 -0.008 0.000 0.957 54 S CB 0.493 63.688 63.200 -0.008 0.000 0.764 54 S HN -0.012 8.287 8.310 -0.006 0.007 0.514 55 Q N 0.000 119.797 119.800 -0.005 0.000 2.315 55 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 55 Q CA 0.000 55.800 55.803 -0.004 0.000 1.022 55 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 55 Q HN 0.000 8.214 8.270 -0.005 0.053 0.481