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 1qa5_1_A DATA FIRST_RESID 2 DATA SEQUENCE GGKWSKSSVV GWPAVRERMR RAEPAADGVG AASRDLEKHG AITSSNTAAN DATA SEQUENCE NAACAW 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.879 3.960 -0.135 0.000 0.244 2 G C 0.000 174.643 174.900 -0.428 0.000 0.946 2 G CA 0.000 44.956 45.100 -0.240 0.000 0.502 3 G N 0.544 108.844 108.800 -0.832 0.000 2.582 3 G HA2 -0.246 3.023 3.960 -1.150 0.000 0.288 3 G HA3 -0.246 3.413 3.960 -0.501 0.000 0.288 3 G C -0.962 173.507 174.900 -0.719 0.000 1.247 3 G CA -0.501 44.084 45.100 -0.859 0.000 0.972 3 G HN -0.428 7.238 8.290 -1.041 0.000 0.557 4 K N -3.093 117.119 120.400 -0.313 0.000 3.012 4 K HA -0.354 3.939 4.320 -0.045 0.000 0.259 4 K C -0.906 175.741 176.600 0.080 0.000 0.989 4 K CA 0.783 57.014 56.287 -0.093 0.000 0.728 4 K CB -0.778 31.688 32.500 -0.057 0.000 1.260 4 K HN -0.054 8.042 8.250 -0.256 0.000 0.480 5 W N -1.421 119.879 121.300 0.001 0.000 2.367 5 W HA 0.086 4.746 4.660 -0.001 0.000 0.369 5 W C 0.617 177.135 176.519 -0.000 0.000 1.276 5 W CA -2.202 55.142 57.345 -0.000 0.000 1.415 5 W CB 0.149 29.608 29.460 -0.000 0.000 1.306 5 W HN -0.551 7.606 8.180 -0.008 0.018 0.669 6 S N 2.076 117.916 115.700 0.234 0.000 3.368 6 S HA -0.256 4.257 4.470 0.072 0.000 0.470 6 S C -1.402 173.252 174.600 0.091 0.000 0.774 6 S CA 0.963 59.233 58.200 0.117 0.000 1.368 6 S CB -0.412 62.855 63.200 0.111 0.000 0.978 6 S HN -0.017 8.418 8.310 0.209 0.000 0.717 7 K N 1.920 122.362 120.400 0.070 0.000 2.557 7 K HA 0.322 4.669 4.320 0.045 0.000 0.261 7 K C -1.796 174.823 176.600 0.032 0.000 0.932 7 K CA -0.467 55.851 56.287 0.051 0.000 0.829 7 K CB 1.142 33.677 32.500 0.059 0.000 1.358 7 K HN -0.389 7.899 8.250 0.063 0.000 0.430 8 S N 0.774 116.487 115.700 0.021 0.000 2.625 8 S HA 0.535 5.009 4.470 0.006 0.000 0.271 8 S C -1.944 172.658 174.600 0.003 0.000 1.161 8 S CA -0.672 57.533 58.200 0.008 0.000 0.820 8 S CB 1.171 64.373 63.200 0.002 0.000 1.137 8 S HN 0.684 9.008 8.310 0.023 0.000 0.470 9 S N 2.117 117.810 115.700 -0.011 0.000 2.806 9 S HA 0.844 5.311 4.470 -0.005 0.000 0.315 9 S C -1.971 172.607 174.600 -0.037 0.000 1.127 9 S CA -0.579 57.610 58.200 -0.019 0.000 0.918 9 S CB 2.008 65.190 63.200 -0.030 0.000 1.240 9 S HN 0.178 8.478 8.310 -0.017 0.000 0.552 10 V N -0.134 119.749 119.914 -0.051 0.000 3.253 10 V HA 0.201 4.278 4.120 -0.072 0.000 0.300 10 V C -1.507 174.519 176.094 -0.113 0.000 1.398 10 V CA -0.097 62.164 62.300 -0.064 0.000 1.067 10 V CB 1.585 33.392 31.823 -0.027 0.000 1.102 10 V HN -0.067 8.096 8.190 -0.046 0.000 0.455 11 V N 0.536 120.382 119.914 -0.114 0.000 3.718 11 V HA -0.252 3.806 4.120 -0.104 0.000 0.530 11 V C -1.538 174.298 176.094 -0.428 0.000 0.682 11 V CA 0.654 62.860 62.300 -0.157 0.000 2.090 11 V CB 0.962 32.770 31.823 -0.024 0.000 2.494 11 V HN 0.259 8.401 8.190 -0.081 0.000 0.517 12 G N 3.126 111.638 108.800 -0.479 0.000 2.645 12 G HA2 0.328 3.347 3.960 -1.569 0.000 0.292 12 G HA3 0.328 3.949 3.960 -0.565 0.000 0.292 12 G C -2.529 172.063 174.900 -0.513 0.000 1.415 12 G CA -0.569 44.013 45.100 -0.864 0.000 0.785 12 G HN -0.352 7.802 8.290 -0.226 0.000 0.483 13 W N -2.234 119.068 121.300 0.003 0.000 2.113 13 W HA 0.250 4.911 4.660 0.002 0.000 0.290 13 W C -1.955 174.566 176.519 0.003 0.000 1.033 13 W CA -2.283 55.064 57.345 0.002 0.000 1.156 13 W CB -0.296 29.165 29.460 0.002 0.000 1.109 13 W HN -0.073 7.593 8.180 -0.857 0.000 0.290 14 P HA 0.179 4.648 4.420 0.081 0.000 0.226 14 P C -1.366 175.992 177.300 0.096 0.000 1.758 14 P CA -0.710 62.438 63.100 0.080 0.000 0.896 14 P CB -1.933 29.780 31.700 0.022 0.000 1.784 15 A N 0.206 123.107 122.820 0.135 0.000 1.872 15 A HA -0.115 4.249 4.320 0.073 0.000 0.214 15 A C 1.647 179.273 177.584 0.070 0.000 1.187 15 A CA 2.210 54.301 52.037 0.091 0.000 0.614 15 A CB -0.004 19.049 19.000 0.089 0.000 0.826 15 A HN -0.409 7.764 8.150 0.205 0.100 0.442 16 V N -0.636 119.326 119.914 0.081 0.000 2.469 16 V HA -0.506 3.643 4.120 0.048 0.000 0.251 16 V C 1.192 177.316 176.094 0.050 0.000 1.064 16 V CA 3.271 65.608 62.300 0.061 0.000 1.066 16 V CB -0.681 31.183 31.823 0.070 0.000 0.667 16 V HN 0.065 8.321 8.190 0.111 0.000 0.461 17 R N -0.814 119.717 120.500 0.053 0.000 2.133 17 R HA -0.481 3.879 4.340 0.034 0.000 0.247 17 R C 1.971 178.288 176.300 0.029 0.000 1.151 17 R CA 3.291 59.413 56.100 0.037 0.000 0.971 17 R CB -0.527 29.793 30.300 0.032 0.000 0.866 17 R HN 0.138 8.425 8.270 0.067 0.023 0.447 18 E N -2.585 117.633 120.200 0.031 0.000 2.015 18 E HA -0.317 4.045 4.350 0.020 0.000 0.191 18 E C 2.022 178.635 176.600 0.022 0.000 0.991 18 E CA 3.361 59.776 56.400 0.024 0.000 0.802 18 E CB -0.269 29.445 29.700 0.024 0.000 0.759 18 E HN -0.454 7.909 8.360 0.037 0.019 0.447 19 R N -2.222 118.293 120.500 0.024 0.000 2.115 19 R HA -0.257 4.093 4.340 0.018 0.000 0.226 19 R C 2.392 178.705 176.300 0.021 0.000 1.100 19 R CA 2.217 58.330 56.100 0.021 0.000 0.980 19 R CB -0.210 30.103 30.300 0.022 0.000 0.875 19 R HN -0.598 7.688 8.270 0.027 0.000 0.445 20 M N -5.287 114.328 119.600 0.025 0.000 2.476 20 M HA -0.009 4.485 4.480 0.023 0.000 0.262 20 M C 0.967 177.279 176.300 0.019 0.000 1.079 20 M CA 1.883 57.197 55.300 0.024 0.000 1.104 20 M CB 0.055 32.673 32.600 0.030 0.000 1.409 20 M HN 0.200 8.400 8.290 0.029 0.107 0.467 21 R N 0.093 120.604 120.500 0.018 0.000 2.122 21 R HA -0.293 4.055 4.340 0.014 0.000 0.236 21 R C 1.439 177.746 176.300 0.012 0.000 1.129 21 R CA 2.709 58.817 56.100 0.014 0.000 0.925 21 R CB -0.343 29.965 30.300 0.013 0.000 0.850 21 R HN -0.436 7.688 8.270 0.020 0.158 0.431 22 R N -3.098 117.408 120.500 0.011 0.000 2.023 22 R HA 0.014 4.359 4.340 0.008 0.000 0.217 22 R C 0.478 176.784 176.300 0.010 0.000 1.255 22 R CA 0.674 56.780 56.100 0.009 0.000 0.981 22 R CB 0.655 30.960 30.300 0.008 0.000 0.853 22 R HN 0.176 8.454 8.270 0.012 0.000 0.463 23 A N -4.010 118.816 122.820 0.010 0.000 3.554 23 A HA -0.107 4.221 4.320 0.013 0.000 0.103 23 A C -2.536 175.054 177.584 0.010 0.000 1.301 23 A CA 0.374 52.418 52.037 0.011 0.000 1.209 23 A CB 0.353 19.357 19.000 0.008 0.000 0.873 23 A HN 0.186 8.342 8.150 0.011 0.000 0.414 24 E N -0.436 119.768 120.200 0.007 0.000 3.397 24 E HA 0.232 4.586 4.350 0.007 0.000 0.380 24 E C -2.905 173.698 176.600 0.004 0.000 0.989 24 E CA -0.715 55.689 56.400 0.006 0.000 0.783 24 E CB 1.356 31.060 29.700 0.005 0.000 1.334 24 E HN -0.014 8.350 8.360 0.006 0.000 0.457 25 P HA 0.197 4.618 4.420 0.002 0.000 0.273 25 P C -1.722 175.579 177.300 0.002 0.000 1.428 25 P CA -0.330 62.772 63.100 0.003 0.000 0.995 25 P CB -0.753 30.949 31.700 0.003 0.000 1.286 26 A N 3.859 126.680 122.820 0.001 0.000 2.454 26 A HA 0.351 4.671 4.320 0.000 0.000 0.302 26 A C -1.338 176.246 177.584 -0.001 0.000 1.079 26 A CA -0.459 51.578 52.037 -0.000 0.000 0.731 26 A CB 2.534 21.533 19.000 -0.001 0.000 1.299 26 A HN -0.077 8.073 8.150 0.001 0.000 0.413 27 A N 0.550 123.370 122.820 -0.001 0.000 2.267 27 A HA 0.134 4.454 4.320 -0.001 0.000 0.315 27 A C -0.672 176.911 177.584 -0.002 0.000 1.297 27 A CA -0.272 51.764 52.037 -0.001 0.000 0.865 27 A CB 0.260 19.260 19.000 -0.001 0.000 1.165 27 A HN 0.119 8.269 8.150 -0.001 0.000 0.513 28 D N 2.463 122.862 120.400 -0.002 0.000 3.038 28 D HA -0.310 4.328 4.640 -0.003 0.000 0.229 28 D C -0.242 176.056 176.300 -0.004 0.000 1.182 28 D CA 0.388 54.386 54.000 -0.003 0.000 0.852 28 D CB 0.027 40.825 40.800 -0.002 0.000 0.932 28 D HN 0.379 8.748 8.370 -0.002 0.000 0.406 29 G N -1.380 107.417 108.800 -0.005 0.000 3.310 29 G HA2 0.068 4.025 3.960 -0.005 0.000 0.176 29 G HA3 0.068 4.024 3.960 -0.006 0.000 0.176 29 G C -1.787 173.108 174.900 -0.009 0.000 1.307 29 G CA -0.344 44.752 45.100 -0.006 0.000 0.935 29 G HN 0.257 8.544 8.290 -0.005 0.000 0.628 30 V N -2.669 117.238 119.914 -0.012 0.000 2.655 30 V HA 0.240 4.351 4.120 -0.016 0.000 0.301 30 V C -0.408 175.671 176.094 -0.025 0.000 1.082 30 V CA -0.751 61.539 62.300 -0.017 0.000 0.899 30 V CB 0.516 32.329 31.823 -0.016 0.000 1.014 30 V HN -0.291 7.892 8.190 -0.012 0.000 0.429 31 G N 4.592 113.374 108.800 -0.029 0.000 2.417 31 G HA2 -0.015 3.920 3.960 -0.041 0.000 0.212 31 G HA3 -0.015 3.923 3.960 -0.036 0.000 0.212 31 G C -1.113 173.747 174.900 -0.067 0.000 1.187 31 G CA 0.421 45.495 45.100 -0.042 0.000 0.804 31 G HN 0.570 8.845 8.290 -0.025 0.000 0.534 32 A N -3.220 119.565 122.820 -0.059 0.000 2.535 32 A HA 0.220 4.479 4.320 -0.101 0.000 0.296 32 A C -2.157 175.400 177.584 -0.045 0.000 1.248 32 A CA -0.972 51.020 52.037 -0.074 0.000 0.686 32 A CB 1.828 20.782 19.000 -0.078 0.000 1.315 32 A HN -0.878 7.247 8.150 -0.042 0.000 0.460 33 A N -1.935 120.862 122.820 -0.039 0.000 1.838 33 A HA -0.040 4.269 4.320 -0.018 0.000 0.215 33 A C 1.041 178.615 177.584 -0.015 0.000 1.273 33 A CA 1.935 53.960 52.037 -0.021 0.000 0.602 33 A CB 0.046 19.039 19.000 -0.013 0.000 0.934 33 A HN 0.386 8.587 8.150 -0.048 -0.080 0.461 34 S N -0.701 114.992 115.700 -0.012 0.000 2.297 34 S HA -0.018 4.448 4.470 -0.007 0.000 0.200 34 S C 1.318 175.912 174.600 -0.011 0.000 1.011 34 S CA 1.020 59.215 58.200 -0.008 0.000 0.938 34 S CB 0.412 63.609 63.200 -0.004 0.000 0.924 34 S HN -0.129 8.276 8.310 -0.012 -0.102 0.504 35 R N 0.722 121.216 120.500 -0.011 0.000 1.758 35 R HA 0.090 4.424 4.340 -0.010 0.000 0.141 35 R C -0.098 176.190 176.300 -0.020 0.000 2.075 35 R CA 0.986 57.079 56.100 -0.011 0.000 1.687 35 R CB 0.776 31.073 30.300 -0.005 0.000 1.239 35 R HN -0.225 8.040 8.270 -0.009 0.000 0.477 36 D N -2.740 117.649 120.400 -0.019 0.000 3.165 36 D HA 0.083 4.695 4.640 -0.047 0.000 0.264 36 D C 2.279 178.555 176.300 -0.039 0.000 1.363 36 D CA 0.989 54.969 54.000 -0.032 0.000 1.166 36 D CB 1.276 42.066 40.800 -0.017 0.000 1.291 36 D HN -0.136 8.228 8.370 -0.010 0.000 0.390 37 L N 1.917 123.136 121.223 -0.007 0.000 2.083 37 L HA -0.288 4.074 4.340 0.036 0.000 0.209 37 L C 1.199 178.080 176.870 0.018 0.000 1.083 37 L CA 2.167 57.019 54.840 0.020 0.000 0.752 37 L CB 0.059 42.138 42.059 0.034 0.000 0.899 37 L HN -0.220 8.010 8.230 0.001 0.000 0.433 38 E N -1.438 118.764 120.200 0.004 0.000 2.147 38 E HA -0.492 3.870 4.350 0.020 0.000 0.199 38 E C 2.067 178.668 176.600 0.003 0.000 1.005 38 E CA 3.372 59.776 56.400 0.008 0.000 0.810 38 E CB -0.645 29.055 29.700 -0.000 0.000 0.736 38 E HN 0.190 8.535 8.360 -0.001 0.015 0.460 39 K N -1.792 118.585 120.400 -0.039 0.000 2.020 39 K HA -0.272 4.024 4.320 -0.040 0.000 0.212 39 K C 2.059 178.654 176.600 -0.010 0.000 1.050 39 K CA 2.807 59.050 56.287 -0.073 0.000 0.929 39 K CB -0.320 32.067 32.500 -0.189 0.000 0.714 39 K HN -0.662 7.541 8.250 -0.055 0.014 0.443 40 H N -3.513 115.562 119.070 0.008 0.000 2.403 40 H HA -0.079 4.482 4.556 0.008 0.000 0.298 40 H C 2.091 177.425 175.328 0.010 0.000 1.059 40 H CA 1.028 57.081 56.048 0.008 0.000 1.363 40 H CB 1.018 30.784 29.762 0.008 0.000 1.410 40 H HN -0.488 7.758 8.280 -0.056 0.000 0.528 41 G N -1.302 107.581 108.800 0.139 0.000 2.462 41 G HA2 -0.278 3.726 3.960 0.073 0.000 0.220 41 G HA3 -0.278 3.718 3.960 0.060 0.000 0.220 41 G C -0.386 174.550 174.900 0.060 0.000 1.121 41 G CA 0.710 45.857 45.100 0.078 0.000 0.758 41 G HN 0.539 8.787 8.290 0.124 0.116 0.559 42 A N 0.999 123.854 122.820 0.059 0.000 3.051 42 A HA -0.021 4.321 4.320 0.037 0.000 0.257 42 A C -1.437 176.179 177.584 0.053 0.000 1.785 42 A CA -0.062 52.002 52.037 0.045 0.000 1.420 42 A CB -1.568 17.453 19.000 0.036 0.000 1.063 42 A HN -0.273 7.887 8.150 0.064 0.029 0.630 43 I N 1.468 122.069 120.570 0.051 0.000 2.563 43 I HA 0.104 4.305 4.170 0.053 0.000 0.285 43 I C -1.277 174.865 176.117 0.041 0.000 1.123 43 I CA 0.127 61.457 61.300 0.050 0.000 1.059 43 I CB 1.484 39.515 38.000 0.052 0.000 1.229 43 I HN -0.193 7.971 8.210 0.047 0.075 0.442 44 T N 9.214 123.793 114.554 0.042 0.000 2.842 44 T HA 0.314 4.681 4.350 0.029 0.000 0.308 44 T C -0.757 173.970 174.700 0.046 0.000 1.041 44 T CA 0.193 62.313 62.100 0.035 0.000 0.964 44 T CB 0.590 69.473 68.868 0.025 0.000 0.972 44 T HN 0.097 8.366 8.240 0.047 0.000 0.460 45 S N 6.380 122.108 115.700 0.046 0.000 2.774 45 S HA 0.210 4.728 4.470 0.080 0.000 0.297 45 S C -0.745 173.883 174.600 0.046 0.000 1.143 45 S CA 0.264 58.503 58.200 0.065 0.000 1.090 45 S CB 0.810 64.058 63.200 0.079 0.000 1.019 45 S HN 0.305 8.636 8.310 0.036 0.000 0.482 46 S N 5.401 121.122 115.700 0.036 0.000 2.707 46 S HA 0.137 4.622 4.470 0.024 0.000 0.312 46 S C -1.426 173.186 174.600 0.020 0.000 1.116 46 S CA 0.111 58.324 58.200 0.021 0.000 1.078 46 S CB 1.478 64.681 63.200 0.006 0.000 0.997 46 S HN 0.232 8.561 8.310 0.032 0.000 0.477 47 N N 4.487 123.207 118.700 0.033 0.000 2.321 47 N HA 0.196 4.949 4.740 0.022 0.000 0.299 47 N C -1.044 174.479 175.510 0.021 0.000 1.048 47 N CA -0.020 53.051 53.050 0.036 0.000 0.836 47 N CB 1.833 40.362 38.487 0.071 0.000 1.269 47 N HN 0.138 8.539 8.380 0.035 0.000 0.486 48 T N 0.178 114.739 114.554 0.013 0.000 2.875 48 T HA 0.195 4.550 4.350 0.008 0.000 0.284 48 T C 0.174 174.882 174.700 0.013 0.000 0.995 48 T CA -0.543 61.562 62.100 0.008 0.000 1.060 48 T CB 0.884 69.752 68.868 -0.001 0.000 0.967 48 T HN 0.084 8.329 8.240 0.008 0.000 0.476 49 A N 6.702 129.529 122.820 0.011 0.000 5.391 49 A HA -0.446 3.880 4.320 0.009 0.000 0.315 49 A C -0.441 177.153 177.584 0.018 0.000 1.874 49 A CA 0.085 52.129 52.037 0.012 0.000 0.714 49 A CB -1.063 17.942 19.000 0.010 0.000 1.335 49 A HN 0.369 8.524 8.150 0.008 0.000 0.382 50 A N -1.192 121.640 122.820 0.020 0.000 5.938 50 A HA -0.267 4.068 4.320 0.025 0.000 0.284 50 A C -1.595 176.001 177.584 0.020 0.000 1.994 50 A CA 0.795 52.847 52.037 0.026 0.000 0.717 50 A CB -0.644 18.381 19.000 0.041 0.000 1.191 50 A HN 0.289 8.449 8.150 0.017 0.000 0.377 51 N N -0.164 118.549 118.700 0.022 0.000 2.732 51 N HA -0.047 4.700 4.740 0.011 0.000 0.259 51 N C -1.412 174.106 175.510 0.013 0.000 1.402 51 N CA -0.828 52.230 53.050 0.013 0.000 0.829 51 N CB 1.232 39.724 38.487 0.008 0.000 1.495 51 N HN -0.054 8.343 8.380 0.029 0.000 0.511 52 N N -0.694 118.009 118.700 0.005 0.000 2.560 52 N HA -0.196 4.541 4.740 -0.004 0.000 0.296 52 N C -1.192 174.323 175.510 0.008 0.000 1.257 52 N CA -0.266 52.784 53.050 0.000 0.000 0.717 52 N CB 0.098 38.581 38.487 -0.006 0.000 0.951 52 N HN 0.172 8.553 8.380 0.002 0.000 0.542 53 A N 2.213 125.038 122.820 0.009 0.000 2.366 53 A HA -0.011 4.327 4.320 0.030 0.000 0.250 53 A C -0.240 177.352 177.584 0.013 0.000 1.099 53 A CA 0.567 52.614 52.037 0.018 0.000 0.794 53 A CB 0.586 19.593 19.000 0.013 0.000 1.056 53 A HN 0.048 8.200 8.150 0.004 0.000 0.499 54 A N 0.704 123.539 122.820 0.025 0.000 6.359 54 A HA -0.504 3.836 4.320 0.033 0.000 0.256 54 A C 0.483 178.071 177.584 0.007 0.000 2.122 54 A CA 0.445 52.493 52.037 0.018 0.000 0.707 54 A CB -0.733 18.266 19.000 -0.001 0.000 1.048 54 A HN 0.112 8.284 8.150 0.037 0.000 0.373 55 C N -3.280 116.014 119.300 -0.009 0.000 4.165 55 C HA -0.345 4.093 4.460 -0.036 0.000 0.299 55 C C -1.629 173.328 174.990 -0.055 0.000 1.445 55 C CA 0.539 59.537 59.018 -0.033 0.000 2.029 55 C CB -1.261 26.457 27.740 -0.037 0.000 1.288 55 C HN 0.233 8.458 8.230 -0.008 0.000 0.752 56 A N -1.218 121.581 122.820 -0.035 0.000 2.532 56 A HA 0.133 4.302 4.320 -0.253 0.000 0.296 56 A C -1.906 175.694 177.584 0.026 0.000 1.058 56 A CA -0.247 51.723 52.037 -0.112 0.000 0.729 56 A CB 1.143 20.121 19.000 -0.037 0.000 1.285 56 A HN -0.307 7.828 8.150 0.007 0.019 0.396 57 W N 0.000 121.298 121.300 -0.003 0.000 2.388 57 W HA 0.000 4.660 4.660 -0.001 0.000 0.303 57 W CA 0.000 57.344 57.345 -0.001 0.000 1.226 57 W CB 0.000 29.459 29.460 -0.002 0.000 1.126 57 W HN 0.000 7.821 8.180 -0.599 0.000 0.535