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 1omt_1_A DATA FIRST_RESID 1 DATA SEQUENCE LAAVSVDcSE YPKPAcTLEY RPLcGSDNKT YGNKcNFcNA VVESNGTLTL DATA SEQUENCE SHFGKc 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 L HA 0.000 4.363 4.340 0.038 0.000 0.249 1 L C 0.000 176.897 176.870 0.045 0.000 1.165 1 L CA 0.000 54.863 54.840 0.039 0.000 0.813 1 L CB 0.000 42.086 42.059 0.045 0.000 0.961 2 A N 2.622 125.464 122.820 0.037 0.000 3.245 2 A HA 0.364 4.707 4.320 0.038 0.000 0.282 2 A C -0.957 176.650 177.584 0.039 0.000 1.417 2 A CA -0.459 51.598 52.037 0.034 0.000 1.149 2 A CB -0.553 18.459 19.000 0.021 0.000 1.155 2 A HN 0.361 8.530 8.150 0.031 0.000 0.602 3 A N 0.503 123.359 122.820 0.059 0.000 2.616 3 A HA 0.281 4.631 4.320 0.050 0.000 0.253 3 A C -0.702 176.943 177.584 0.102 0.000 1.239 3 A CA -0.500 51.578 52.037 0.068 0.000 0.914 3 A CB 1.027 20.071 19.000 0.072 0.000 1.454 3 A HN -0.169 7.965 8.150 0.071 0.058 0.460 4 V N 1.739 121.732 119.914 0.131 0.000 2.112 4 V HA 0.110 4.335 4.120 0.176 0.000 0.271 4 V C -1.328 175.010 176.094 0.407 0.000 1.465 4 V CA -0.384 62.055 62.300 0.231 0.000 1.419 4 V CB -1.966 29.964 31.823 0.179 0.000 1.409 4 V HN 0.135 8.391 8.190 0.109 0.000 0.495 5 S N 0.503 116.449 115.700 0.410 0.000 2.615 5 S HA 0.194 4.704 4.470 0.068 0.000 0.268 5 S C -1.794 172.953 174.600 0.244 0.000 1.146 5 S CA -1.233 57.109 58.200 0.236 0.000 0.818 5 S CB 1.912 65.193 63.200 0.135 0.000 1.111 5 S HN -0.766 7.711 8.310 0.356 0.047 0.465 6 V N 0.806 120.785 119.914 0.109 0.000 2.837 6 V HA 0.220 4.466 4.120 0.209 0.000 0.310 6 V C -0.824 175.331 176.094 0.102 0.000 1.059 6 V CA -0.619 61.765 62.300 0.140 0.000 1.004 6 V CB 2.043 33.926 31.823 0.100 0.000 1.045 6 V HN -0.016 8.199 8.190 0.042 0.000 0.465 7 D N 3.942 124.413 120.400 0.119 0.000 2.295 7 D HA 0.085 4.766 4.640 0.067 0.000 0.248 7 D C 0.157 176.536 176.300 0.131 0.000 1.154 7 D CA -0.007 54.051 54.000 0.097 0.000 0.857 7 D CB 0.751 41.607 40.800 0.093 0.000 1.117 7 D HN 0.065 8.523 8.370 0.145 0.000 0.468 8 c N 5.822 124.460 118.600 0.063 0.000 2.559 8 c HA 0.210 4.946 4.570 0.277 0.000 0.300 8 c C 0.672 174.858 174.090 0.160 0.000 1.288 8 c CA -0.739 55.652 56.329 0.102 0.000 1.699 8 c CB -2.171 40.263 42.510 -0.127 0.000 1.819 8 c HN 0.659 8.901 8.230 0.020 0.000 0.600 9 S N 0.540 116.306 115.700 0.111 0.000 2.481 9 S HA -0.146 4.347 4.470 0.038 0.000 0.231 9 S C 0.511 175.125 174.600 0.023 0.000 0.996 9 S CA 1.741 59.972 58.200 0.052 0.000 0.942 9 S CB 0.223 63.440 63.200 0.029 0.000 0.768 9 S HN -0.073 8.204 8.310 0.106 0.097 0.520 10 E N 0.285 120.489 120.200 0.006 0.000 2.542 10 E HA 0.211 4.478 4.350 -0.139 0.000 0.224 10 E C -1.396 174.925 176.600 -0.465 0.000 1.110 10 E CA -0.752 55.529 56.400 -0.199 0.000 1.350 10 E CB -0.667 28.876 29.700 -0.261 0.000 1.302 10 E HN -0.148 8.235 8.360 0.106 0.040 0.435 11 Y N -1.224 119.038 120.300 -0.062 0.000 2.609 11 Y HA 0.113 4.692 4.550 -0.069 -0.070 0.342 11 Y C -2.324 173.534 175.900 -0.070 0.000 1.058 11 Y CA -1.931 56.122 58.100 -0.078 0.000 1.055 11 Y CB 2.496 40.883 38.460 -0.121 0.000 1.292 11 Y HN -0.794 7.449 8.280 0.073 0.080 0.476 12 P HA 0.166 4.867 4.420 0.467 0.000 0.286 12 P C -1.740 175.599 177.300 0.066 0.000 1.261 12 P CA -0.819 62.396 63.100 0.191 0.000 0.821 12 P CB 0.972 32.721 31.700 0.082 0.000 1.013 13 K N 2.270 122.718 120.400 0.080 0.000 2.183 13 K HA 0.309 4.580 4.320 -0.082 0.000 0.274 13 K C -0.622 175.989 176.600 0.018 0.000 1.009 13 K CA -2.421 53.839 56.287 -0.045 0.000 0.888 13 K CB 0.381 32.792 32.500 -0.148 0.000 1.078 13 K HN 0.201 8.649 8.250 0.331 0.000 0.459 14 P HA 0.041 4.473 4.420 0.020 0.000 0.255 14 P C -1.488 175.821 177.300 0.014 0.000 1.357 14 P CA -0.057 63.049 63.100 0.010 0.000 0.839 14 P CB 0.005 31.705 31.700 0.000 0.000 1.356 15 A N -0.497 122.332 122.820 0.015 0.000 2.456 15 A HA 0.202 4.537 4.320 0.026 0.000 0.288 15 A C -1.644 175.961 177.584 0.035 0.000 1.042 15 A CA -0.309 51.741 52.037 0.020 0.000 0.738 15 A CB 1.638 20.642 19.000 0.006 0.000 1.266 15 A HN -0.383 7.654 8.150 0.010 0.119 0.407 16 c N 3.913 122.544 118.600 0.052 0.000 2.379 16 c HA 0.312 4.928 4.570 0.077 0.000 0.323 16 c C 0.258 174.388 174.090 0.066 0.000 1.262 16 c CA -1.226 55.147 56.329 0.073 0.000 1.581 16 c CB 0.937 43.504 42.510 0.095 0.000 2.221 16 c HN 0.203 8.462 8.230 0.049 0.000 0.497 17 T N 2.114 116.708 114.554 0.067 0.000 2.732 17 T HA -0.096 4.283 4.350 0.049 0.000 0.365 17 T C 0.042 174.788 174.700 0.077 0.000 1.077 17 T CA 0.038 62.175 62.100 0.062 0.000 1.044 17 T CB 0.489 69.392 68.868 0.060 0.000 1.220 17 T HN 0.124 8.407 8.240 0.071 0.000 0.517 18 L N -3.641 117.627 121.223 0.075 0.000 2.781 18 L HA 0.153 4.552 4.340 0.098 0.000 0.245 18 L C -0.435 176.507 176.870 0.121 0.000 1.118 18 L CA -0.042 54.851 54.840 0.088 0.000 0.918 18 L CB 0.091 42.184 42.059 0.057 0.000 1.246 18 L HN -0.116 8.152 8.230 0.065 0.000 0.526 19 E N -0.797 119.469 120.200 0.109 0.000 2.652 19 E HA -0.264 4.158 4.350 0.120 0.000 0.255 19 E C -1.220 175.498 176.600 0.196 0.000 0.952 19 E CA 0.269 56.745 56.400 0.125 0.000 0.947 19 E CB 0.281 30.034 29.700 0.089 0.000 0.912 19 E HN -0.510 7.902 8.360 0.088 0.000 0.489 20 Y N 5.132 125.455 120.300 0.038 0.000 2.336 20 Y HA -0.097 4.479 4.550 0.044 0.000 0.335 20 Y C -0.575 175.351 175.900 0.043 0.000 1.046 20 Y CA -0.636 57.488 58.100 0.039 0.000 1.198 20 Y CB 0.674 39.152 38.460 0.031 0.000 1.182 20 Y HN 0.154 8.591 8.280 0.261 0.000 0.502 21 R N 5.212 125.473 120.500 -0.398 0.000 3.179 21 R HA 0.377 4.500 4.340 -0.361 0.000 0.231 21 R C -2.891 173.181 176.300 -0.380 0.000 1.796 21 R CA -2.540 53.361 56.100 -0.331 0.000 1.233 21 R CB -0.184 30.070 30.300 -0.076 0.000 1.545 21 R HN 0.031 8.071 8.270 -0.383 0.000 0.552 22 P HA 0.537 5.077 4.420 -0.272 -0.284 0.271 22 P C -1.789 175.328 177.300 -0.305 0.000 1.220 22 P CA -0.420 62.446 63.100 -0.392 0.000 0.768 22 P CB 0.725 32.192 31.700 -0.388 0.000 0.848 23 L N 2.204 123.227 121.223 -0.334 0.000 2.346 23 L HA 0.279 4.384 4.340 -0.624 -0.139 0.274 23 L C -0.474 175.968 176.870 -0.713 0.000 1.007 23 L CA -1.055 53.396 54.840 -0.648 0.000 0.818 23 L CB 3.184 44.708 42.059 -0.892 0.000 1.284 23 L HN -0.411 7.698 8.230 -0.201 0.000 0.424 24 c N 2.222 120.320 118.600 -0.837 0.000 2.307 24 c HA 0.824 5.448 4.570 -0.322 -0.247 0.340 24 c C 1.296 175.083 174.090 -0.505 0.000 1.275 24 c CA -0.454 55.553 56.329 -0.538 0.000 1.811 24 c CB 0.459 42.718 42.510 -0.418 0.000 2.372 24 c HN 0.161 7.797 8.230 -0.990 0.000 0.531 25 G N 3.361 112.055 108.800 -0.177 0.000 2.529 25 G HA2 0.065 4.170 3.960 0.242 0.000 0.277 25 G HA3 0.065 4.232 3.960 0.346 0.000 0.277 25 G C -0.167 174.791 174.900 0.096 0.000 1.383 25 G CA 0.429 45.611 45.100 0.137 0.000 1.050 25 G HN 0.320 8.589 8.290 -0.035 0.000 0.526 26 S N -1.450 114.337 115.700 0.145 0.000 2.446 26 S HA -0.161 4.363 4.470 0.090 0.000 0.225 26 S C 1.033 175.679 174.600 0.077 0.000 1.016 26 S CA 2.363 60.621 58.200 0.097 0.000 0.943 26 S CB 0.114 63.366 63.200 0.087 0.000 0.786 26 S HN 0.006 8.435 8.310 0.198 0.000 0.508 27 D N -2.029 118.421 120.400 0.083 0.000 2.363 27 D HA -0.082 4.585 4.640 0.045 0.000 0.226 27 D C -0.664 175.665 176.300 0.049 0.000 1.020 27 D CA -0.275 53.760 54.000 0.058 0.000 0.892 27 D CB -0.702 40.133 40.800 0.058 0.000 0.900 27 D HN 0.128 8.564 8.370 0.109 0.000 0.531 28 N N -6.664 112.074 118.700 0.063 0.000 2.861 28 N HA -0.524 4.282 4.740 0.110 0.000 0.247 28 N C -1.806 173.729 175.510 0.042 0.000 1.117 28 N CA 1.049 54.137 53.050 0.065 0.000 0.703 28 N CB -2.088 36.420 38.487 0.034 0.000 1.052 28 N HN -0.360 7.870 8.380 0.079 0.197 0.555 29 K N -0.387 120.031 120.400 0.030 0.000 2.164 29 K HA 0.233 4.530 4.320 -0.039 0.000 0.258 29 K C -1.159 175.398 176.600 -0.071 0.000 0.951 29 K CA -1.139 55.129 56.287 -0.031 0.000 0.844 29 K CB 2.475 34.947 32.500 -0.047 0.000 1.099 29 K HN -0.672 7.648 8.250 0.055 -0.037 0.435 30 T N 5.982 120.465 114.554 -0.117 0.000 2.909 30 T HA 0.106 4.385 4.350 -0.118 0.000 0.286 30 T C -0.824 173.762 174.700 -0.190 0.000 1.002 30 T CA 0.743 62.773 62.100 -0.115 0.000 1.074 30 T CB 0.778 69.611 68.868 -0.059 0.000 0.984 30 T HN 0.179 8.351 8.240 -0.114 0.000 0.495 31 Y N 5.089 125.352 120.300 -0.062 0.000 2.425 31 Y HA 0.090 4.670 4.550 0.051 0.000 0.344 31 Y C 0.671 176.589 175.900 0.030 0.000 0.969 31 Y CA -0.631 57.478 58.100 0.016 0.000 1.052 31 Y CB 3.651 42.157 38.460 0.077 0.000 1.215 31 Y HN -0.143 8.130 8.280 -0.011 0.000 0.451 32 G N 2.568 111.553 108.800 0.308 0.000 2.556 32 G HA2 -0.460 3.824 3.960 0.540 0.000 0.220 32 G HA3 -0.460 3.708 3.960 0.347 0.000 0.220 32 G C -0.952 174.081 174.900 0.222 0.000 1.156 32 G CA 2.232 47.553 45.100 0.369 0.000 0.766 32 G HN 0.612 9.093 8.290 0.319 0.000 0.583 33 N N -4.923 113.879 118.700 0.170 0.000 3.449 33 N HA 0.131 5.034 4.740 -0.063 -0.200 0.312 33 N C 0.535 176.089 175.510 0.073 0.000 1.557 33 N CA -1.086 51.996 53.050 0.054 0.000 0.864 33 N CB 0.424 38.965 38.487 0.090 0.000 1.799 33 N HN -0.807 7.719 8.380 0.240 -0.002 0.554 34 K N -0.772 119.666 120.400 0.063 0.000 2.032 34 K HA -0.342 4.031 4.320 0.089 0.000 0.209 34 K C 1.341 177.957 176.600 0.027 0.000 1.048 34 K CA 3.964 60.300 56.287 0.081 0.000 0.927 34 K CB -0.713 31.868 32.500 0.134 0.000 0.712 34 K HN 0.356 8.641 8.250 0.058 0.000 0.441 35 c N -0.761 117.912 118.600 0.121 0.000 2.386 35 c HA -0.353 4.472 4.570 0.425 0.000 0.279 35 c C 1.874 175.932 174.090 -0.054 0.000 1.208 35 c CA 3.517 59.946 56.329 0.166 0.000 1.747 35 c CB -1.850 40.773 42.510 0.187 0.000 2.046 35 c HN 0.220 8.537 8.230 0.146 0.000 0.453 36 N N -0.872 117.824 118.700 -0.006 0.000 2.289 36 N HA -0.284 4.415 4.740 -0.070 0.000 0.184 36 N C 2.190 177.268 175.510 -0.720 0.000 1.016 36 N CA 3.176 56.180 53.050 -0.077 0.000 0.872 36 N CB -0.167 38.493 38.487 0.288 0.000 0.973 36 N HN -0.539 8.048 8.380 0.085 -0.156 0.433 37 F N 2.462 121.959 119.950 -0.755 0.000 2.060 37 F HA -0.283 3.020 4.527 -2.041 0.000 0.295 37 F C 1.189 176.433 175.800 -0.926 0.000 1.120 37 F CA 2.296 59.653 58.000 -1.072 0.000 1.205 37 F CB -0.369 38.349 39.000 -0.469 0.000 0.986 37 F HN -0.259 7.847 8.300 -0.124 0.120 0.470 38 c N 1.110 118.962 118.600 -1.247 0.000 2.413 38 c HA -0.411 3.242 4.570 -1.529 0.000 0.276 38 c C 2.356 175.904 174.090 -0.903 0.000 1.248 38 c CA 2.402 57.908 56.329 -1.372 0.000 1.742 38 c CB -1.950 39.392 42.510 -1.946 0.000 2.017 38 c HN 0.010 7.724 8.230 -0.859 0.000 0.481 39 N N -0.612 117.688 118.700 -0.667 0.000 2.242 39 N HA -0.425 4.196 4.740 -0.199 0.000 0.191 39 N C 2.060 177.371 175.510 -0.332 0.000 1.005 39 N CA 3.628 56.479 53.050 -0.331 0.000 0.877 39 N CB -0.195 38.178 38.487 -0.190 0.000 0.983 39 N HN -0.017 7.956 8.380 -0.678 0.000 0.439 40 A N -0.781 121.726 122.820 -0.522 0.000 1.872 40 A HA -0.218 4.032 4.320 -0.117 0.000 0.214 40 A C 1.533 178.935 177.584 -0.302 0.000 1.187 40 A CA 2.758 54.611 52.037 -0.306 0.000 0.614 40 A CB -0.220 18.617 19.000 -0.271 0.000 0.826 40 A HN -0.383 7.114 8.150 -0.814 0.164 0.442 41 V N -0.615 118.990 119.914 -0.515 0.000 2.231 41 V HA -0.337 3.610 4.120 -0.289 0.000 0.248 41 V C 2.582 178.528 176.094 -0.247 0.000 1.054 41 V CA 3.153 65.213 62.300 -0.400 0.000 1.015 41 V CB -0.888 30.584 31.823 -0.584 0.000 0.638 41 V HN -0.611 7.015 8.190 -0.809 0.078 0.444 42 V N -3.952 115.811 119.914 -0.251 0.000 2.568 42 V HA -0.316 3.743 4.120 -0.101 0.000 0.253 42 V C 2.192 178.231 176.094 -0.092 0.000 1.072 42 V CA 3.899 66.122 62.300 -0.129 0.000 1.084 42 V CB -0.989 30.783 31.823 -0.084 0.000 0.676 42 V HN -0.044 7.934 8.190 -0.354 0.000 0.469 43 E N -0.676 119.461 120.200 -0.105 0.000 2.442 43 E HA -0.053 4.272 4.350 -0.041 0.000 0.195 43 E C 0.309 176.881 176.600 -0.046 0.000 1.030 43 E CA 1.341 57.707 56.400 -0.058 0.000 0.869 43 E CB 0.092 29.766 29.700 -0.043 0.000 0.857 43 E HN -0.419 7.700 8.360 -0.154 0.148 0.505 44 S N -1.351 114.311 115.700 -0.064 0.000 2.588 44 S HA 0.210 4.666 4.470 -0.024 0.000 0.245 44 S C -1.024 173.550 174.600 -0.042 0.000 1.021 44 S CA -0.730 57.446 58.200 -0.041 0.000 1.006 44 S CB 0.493 63.671 63.200 -0.036 0.000 0.830 44 S HN -0.463 7.600 8.310 -0.100 0.187 0.468 45 N N -0.802 117.871 118.700 -0.045 0.000 2.686 45 N HA -0.406 4.312 4.740 -0.037 0.000 0.261 45 N C 0.265 175.749 175.510 -0.043 0.000 1.001 45 N CA 0.564 53.592 53.050 -0.037 0.000 0.764 45 N CB -2.739 35.735 38.487 -0.022 0.000 0.898 45 N HN -0.418 7.858 8.380 -0.047 0.076 0.544 46 G N -4.849 103.911 108.800 -0.067 0.000 2.441 46 G HA2 -0.406 3.488 3.960 -0.110 0.000 0.298 46 G HA3 -0.406 3.517 3.960 -0.061 0.000 0.298 46 G C 0.117 174.991 174.900 -0.044 0.000 0.949 46 G CA 1.444 46.501 45.100 -0.072 0.000 1.072 46 G HN 0.138 8.377 8.290 -0.085 0.000 0.512 47 T N -1.491 113.041 114.554 -0.037 0.000 3.010 47 T HA 0.077 4.422 4.350 -0.008 0.000 0.257 47 T C 0.311 175.011 174.700 -0.000 0.000 1.020 47 T CA -0.297 61.795 62.100 -0.013 0.000 0.938 47 T CB 0.940 69.803 68.868 -0.008 0.000 1.049 47 T HN -0.493 7.614 8.240 -0.048 0.104 0.522 48 L N 1.805 123.022 121.223 -0.011 0.000 2.051 48 L HA 0.087 4.456 4.340 0.047 0.000 0.202 48 L C -0.876 176.033 176.870 0.064 0.000 1.097 48 L CA 1.672 56.530 54.840 0.030 0.000 0.762 48 L CB 0.787 42.853 42.059 0.012 0.000 0.913 48 L HN -0.737 7.418 8.230 -0.044 0.048 0.447 49 T N -6.389 108.196 114.554 0.052 0.000 0.542 49 T HA -0.472 3.943 4.350 0.107 0.000 0.774 49 T C -1.305 173.540 174.700 0.242 0.000 0.992 49 T CA 0.744 62.917 62.100 0.122 0.000 4.076 49 T CB -0.413 68.495 68.868 0.067 0.000 2.303 49 T HN -0.385 7.832 8.240 -0.038 0.000 0.398 50 L N -0.514 120.906 121.223 0.329 0.000 2.431 50 L HA 0.129 4.621 4.340 0.075 -0.107 0.260 50 L C -1.809 175.083 176.870 0.038 0.000 1.098 50 L CA -1.084 53.801 54.840 0.076 0.000 0.800 50 L CB 2.113 43.922 42.059 -0.416 0.000 1.210 50 L HN -0.121 8.332 8.230 0.372 0.000 0.465 51 S N -0.210 115.522 115.700 0.053 0.000 2.527 51 S HA 0.239 4.769 4.470 0.100 0.000 0.227 51 S C -0.838 173.896 174.600 0.223 0.000 1.059 51 S CA 0.648 58.930 58.200 0.137 0.000 0.919 51 S CB 1.627 64.917 63.200 0.149 0.000 0.805 51 S HN 0.035 8.361 8.310 0.026 0.000 0.500 52 H N -7.019 112.018 119.070 -0.055 0.000 2.981 52 H HA 0.141 4.820 4.556 0.206 0.000 0.327 52 H C -1.867 173.446 175.328 -0.025 0.000 1.342 52 H CA -1.311 54.774 56.048 0.062 0.000 1.123 52 H CB 0.887 30.680 29.762 0.051 0.000 1.851 52 H HN -0.814 7.547 8.280 0.136 0.000 0.531 53 F N -1.676 118.098 119.950 -0.294 0.000 2.181 53 F HA -0.173 4.088 4.527 -0.442 0.000 0.285 53 F C 0.683 176.221 175.800 -0.438 0.000 1.134 53 F CA 0.826 58.605 58.000 -0.367 0.000 1.139 53 F CB 0.995 39.886 39.000 -0.182 0.000 1.614 53 F HN -0.038 8.631 8.300 0.616 0.000 0.519 54 G N -1.443 107.296 108.800 -0.102 0.000 2.692 54 G HA2 -0.379 3.486 3.960 -0.143 0.000 0.248 54 G HA3 -0.379 3.553 3.960 -0.047 0.000 0.248 54 G C -2.199 172.566 174.900 -0.226 0.000 1.340 54 G CA -0.521 44.499 45.100 -0.134 0.000 0.896 54 G HN -0.342 7.947 8.290 -0.002 0.000 0.570 55 K N -0.670 119.672 120.400 -0.096 0.000 2.090 55 K HA 0.039 4.291 4.320 -0.113 0.000 0.249 55 K C -0.646 176.015 176.600 0.101 0.000 0.995 55 K CA -0.976 55.284 56.287 -0.046 0.000 0.914 55 K CB 1.457 33.964 32.500 0.013 0.000 1.057 55 K HN 0.006 8.230 8.250 -0.043 0.000 0.462 56 c N 0.000 118.675 118.600 0.124 0.000 0.000 56 c HA 0.000 4.875 4.570 0.508 0.000 0.000 56 c CA 0.000 56.468 56.329 0.232 0.000 0.000 56 c CB 0.000 42.590 42.510 0.133 0.000 0.000 56 c HN 0.000 8.257 8.230 0.046 0.000 0.000