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 1aaf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQRGNFRNQR KIIKCFNCGK EGHIAKNCRA PRKRGCWKCG KEGHQMKDCT DATA SEQUENCE ERQAN 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 4.494 4.480 0.024 0.000 0.227 1 M C 0.000 176.323 176.300 0.038 0.000 1.140 1 M CA 0.000 55.320 55.300 0.034 0.000 0.988 1 M CB 0.000 32.621 32.600 0.035 0.000 1.302 2 Q N 0.947 120.759 119.800 0.021 0.000 0.431 2 Q HA -0.163 4.172 4.340 -0.009 0.000 0.333 2 Q C -2.199 173.801 176.000 0.000 0.000 1.085 2 Q CA 0.927 56.732 55.803 0.004 0.000 0.268 2 Q CB 0.096 28.835 28.738 0.001 0.000 5.583 2 Q HN 0.131 8.411 8.270 0.015 0.000 0.319 3 R N -1.073 119.389 120.500 -0.064 0.000 2.633 3 R HA 0.269 4.501 4.340 -0.179 0.000 0.256 3 R C -2.227 173.885 176.300 -0.315 0.000 1.131 3 R CA -0.655 55.330 56.100 -0.190 0.000 0.994 3 R CB 1.426 31.630 30.300 -0.160 0.000 1.261 3 R HN 0.319 8.549 8.270 -0.067 0.000 0.446 4 G N 0.622 109.052 108.800 -0.617 0.000 2.350 4 G HA2 -0.040 3.649 3.960 -0.453 0.000 0.304 4 G HA3 -0.040 3.777 3.960 -0.239 0.000 0.304 4 G C -1.583 173.089 174.900 -0.380 0.000 1.421 4 G CA -0.275 44.555 45.100 -0.449 0.000 0.934 4 G HN 0.375 8.036 8.290 -1.049 0.000 0.632 5 N N -2.249 116.360 118.700 -0.150 0.000 2.741 5 N HA -0.240 4.523 4.740 0.039 0.000 0.251 5 N C -1.021 174.640 175.510 0.252 0.000 1.112 5 N CA 2.536 55.620 53.050 0.058 0.000 0.750 5 N CB -1.053 37.514 38.487 0.133 0.000 1.119 5 N HN 0.501 8.793 8.380 -0.147 0.000 0.561 6 F N -5.862 114.090 119.950 0.003 0.000 2.804 6 F HA 0.194 4.724 4.527 0.004 0.000 0.320 6 F C -2.073 173.729 175.800 0.004 0.000 1.135 6 F CA -0.404 57.599 58.000 0.004 0.000 0.947 6 F CB 0.536 39.538 39.000 0.003 0.000 1.260 6 F HN -0.808 7.265 8.300 -0.320 0.035 0.447 7 R N -0.400 120.207 120.500 0.177 0.000 1.961 7 R HA -0.087 4.358 4.340 0.174 0.000 0.056 7 R C -1.379 174.984 176.300 0.104 0.000 0.825 7 R CA 0.414 56.577 56.100 0.105 0.000 3.086 7 R CB 1.428 31.716 30.300 -0.020 0.000 1.119 7 R HN 0.282 8.691 8.270 0.232 0.000 0.539 8 N N 1.656 120.409 118.700 0.088 0.000 2.416 8 N HA -0.192 4.578 4.740 0.050 0.000 0.291 8 N C -0.090 175.459 175.510 0.065 0.000 1.257 8 N CA 0.994 54.082 53.050 0.063 0.000 1.043 8 N CB -0.775 37.742 38.487 0.051 0.000 1.441 8 N HN 0.109 8.543 8.380 0.089 0.000 0.490 9 Q N 4.240 124.076 119.800 0.060 0.000 1.940 9 Q HA -0.103 4.270 4.340 0.056 0.000 0.200 9 Q C 0.817 176.840 176.000 0.037 0.000 0.977 9 Q CA 1.024 56.859 55.803 0.052 0.000 0.841 9 Q CB 0.768 29.538 28.738 0.052 0.000 0.901 9 Q HN 0.243 8.537 8.270 0.058 0.010 0.446 10 R N -2.007 118.514 120.500 0.035 0.000 1.804 10 R HA -0.401 3.960 4.340 0.035 0.000 0.082 10 R C -0.448 175.863 176.300 0.018 0.000 0.945 10 R CA 1.274 57.393 56.100 0.032 0.000 1.841 10 R CB -1.547 28.775 30.300 0.038 0.000 0.352 10 R HN 0.393 8.686 8.270 0.037 0.000 0.703 11 K N -0.080 120.329 120.400 0.014 0.000 6.228 11 K HA -0.297 4.023 4.320 -0.000 0.000 0.581 11 K C -1.336 175.256 176.600 -0.013 0.000 1.437 11 K CA 0.272 56.559 56.287 -0.001 0.000 1.549 11 K CB -0.712 31.783 32.500 -0.007 0.000 1.807 11 K HN 0.116 8.363 8.250 0.020 0.015 0.358 12 I N 2.969 123.532 120.570 -0.012 0.000 3.764 12 I HA 0.138 4.290 4.170 -0.029 0.000 0.336 12 I C 0.258 176.340 176.117 -0.060 0.000 1.465 12 I CA -0.990 60.297 61.300 -0.022 0.000 1.221 12 I CB 0.225 38.234 38.000 0.014 0.000 1.348 12 I HN 0.271 8.480 8.210 -0.002 0.000 0.432 13 I N -0.473 120.055 120.570 -0.069 0.000 2.571 13 I HA 0.145 4.266 4.170 -0.081 0.000 0.282 13 I C -1.242 174.800 176.117 -0.123 0.000 1.085 13 I CA -0.508 60.742 61.300 -0.083 0.000 1.677 13 I CB -1.315 36.650 38.000 -0.059 0.000 1.460 13 I HN -0.178 7.901 8.210 -0.051 0.100 0.693 14 K N 0.263 120.561 120.400 -0.169 0.000 2.372 14 K HA 0.120 4.318 4.320 -0.204 0.000 0.354 14 K C -1.464 174.968 176.600 -0.281 0.000 1.394 14 K CA -0.525 55.630 56.287 -0.221 0.000 1.138 14 K CB -0.621 31.742 32.500 -0.227 0.000 1.399 14 K HN -0.309 7.794 8.250 -0.160 0.051 0.480 15 C N 4.638 123.775 119.300 -0.273 0.000 2.653 15 C HA -0.008 4.368 4.460 -0.140 0.000 0.421 15 C C 0.958 175.859 174.990 -0.148 0.000 1.334 15 C CA 1.576 60.471 59.018 -0.205 0.000 1.885 15 C CB -0.009 27.553 27.740 -0.297 0.000 2.645 15 C HN 0.261 8.322 8.230 -0.282 0.000 0.601 16 F N 6.189 126.128 119.950 -0.018 0.000 2.407 16 F HA -0.193 4.329 4.527 -0.009 0.000 0.299 16 F C 0.706 176.512 175.800 0.011 0.000 1.097 16 F CA 2.696 60.695 58.000 -0.002 0.000 1.422 16 F CB 0.109 39.112 39.000 0.005 0.000 1.067 16 F HN 0.782 9.161 8.300 0.133 0.000 0.539 17 N N -1.902 116.908 118.700 0.183 0.000 2.513 17 N HA -0.012 4.819 4.740 0.152 0.000 0.196 17 N C 1.008 176.581 175.510 0.105 0.000 1.041 17 N CA 1.266 54.406 53.050 0.149 0.000 0.916 17 N CB 0.949 39.524 38.487 0.146 0.000 1.172 17 N HN -0.204 8.252 8.380 0.176 0.029 0.444 18 C N -3.401 115.964 119.300 0.109 0.000 2.512 18 C HA 0.516 5.020 4.460 0.072 0.000 0.276 18 C C 1.450 176.462 174.990 0.037 0.000 1.368 18 C CA -0.034 59.036 59.018 0.086 0.000 1.755 18 C CB 2.024 29.846 27.740 0.137 0.000 2.008 18 C HN -0.115 8.191 8.230 0.126 0.000 0.511 19 G N 2.035 110.833 108.800 -0.003 0.000 2.284 19 G HA2 -0.357 3.640 3.960 -0.090 0.000 0.230 19 G HA3 -0.357 3.584 3.960 -0.032 0.000 0.230 19 G C -0.880 173.971 174.900 -0.083 0.000 1.021 19 G CA -0.053 45.016 45.100 -0.053 0.000 0.619 19 G HN -0.037 8.220 8.290 0.002 0.034 0.510 20 K N 1.578 121.946 120.400 -0.054 0.000 2.319 20 K HA -0.000 4.288 4.320 -0.053 0.000 0.265 20 K C -0.700 175.795 176.600 -0.175 0.000 1.000 20 K CA 0.055 56.304 56.287 -0.062 0.000 0.943 20 K CB 0.759 33.273 32.500 0.023 0.000 0.950 20 K HN -0.496 7.650 8.250 -0.008 0.099 0.485 21 E N 0.099 120.219 120.200 -0.135 0.000 2.214 21 E HA 0.067 4.280 4.350 -0.229 0.000 0.274 21 E C 0.213 176.729 176.600 -0.140 0.000 0.977 21 E CA 0.176 56.477 56.400 -0.164 0.000 0.827 21 E CB 1.041 30.681 29.700 -0.100 0.000 1.130 21 E HN 0.061 8.374 8.360 -0.078 0.000 0.394 22 G N 4.077 112.785 108.800 -0.153 0.000 2.797 22 G HA2 -0.147 3.797 3.960 -0.027 0.000 0.195 22 G HA3 -0.147 3.823 3.960 0.017 0.000 0.195 22 G C -0.991 173.908 174.900 -0.002 0.000 1.026 22 G CA -0.284 44.791 45.100 -0.042 0.000 0.759 22 G HN 0.453 8.634 8.290 -0.181 0.000 0.475 23 H N -0.199 118.871 119.070 0.001 0.000 2.834 23 H HA 0.404 4.966 4.556 0.010 0.000 0.369 23 H C -1.286 174.051 175.328 0.015 0.000 1.174 23 H CA -1.651 54.403 56.048 0.009 0.000 1.165 23 H CB 2.784 32.554 29.762 0.013 0.000 1.820 23 H HN -0.361 7.597 8.280 -0.537 0.000 0.558 24 I N -5.627 115.029 120.570 0.143 0.000 2.918 24 I HA 0.404 4.598 4.170 0.040 0.000 0.316 24 I C 0.245 176.498 176.117 0.227 0.000 1.001 24 I CA -1.530 59.841 61.300 0.118 0.000 1.142 24 I CB 2.206 40.262 38.000 0.093 0.000 1.356 24 I HN -0.089 8.248 8.210 0.211 0.000 0.524 25 A N 1.579 124.508 122.820 0.182 0.000 2.072 25 A HA 0.017 4.487 4.320 0.250 0.000 0.216 25 A C 1.921 179.585 177.584 0.133 0.000 1.156 25 A CA 2.044 54.196 52.037 0.193 0.000 0.701 25 A CB -0.082 19.038 19.000 0.199 0.000 0.816 25 A HN 0.476 8.725 8.150 0.164 0.000 0.458 26 K N -1.711 118.752 120.400 0.106 0.000 2.211 26 K HA -0.246 4.106 4.320 0.054 0.000 0.204 26 K C 0.400 177.034 176.600 0.058 0.000 1.047 26 K CA 2.209 58.537 56.287 0.068 0.000 0.935 26 K CB -0.254 32.280 32.500 0.056 0.000 0.728 26 K HN 0.203 8.500 8.250 0.113 0.021 0.452 27 N N -1.920 116.826 118.700 0.078 0.000 2.458 27 N HA 0.121 4.871 4.740 0.017 0.000 0.274 27 N C -1.885 173.611 175.510 -0.022 0.000 1.242 27 N CA -0.228 52.844 53.050 0.037 0.000 0.904 27 N CB 1.299 39.813 38.487 0.045 0.000 1.206 27 N HN -0.552 7.718 8.380 0.124 0.184 0.510 28 C N 1.307 120.608 119.300 0.001 0.000 2.176 28 C HA 0.154 4.436 4.460 -0.296 0.000 0.329 28 C C 0.305 175.253 174.990 -0.071 0.000 1.113 28 C CA -1.096 57.883 59.018 -0.065 0.000 1.562 28 C CB -1.729 26.068 27.740 0.094 0.000 2.040 28 C HN -0.227 7.869 8.230 0.054 0.167 0.460 29 R N 8.652 129.076 120.500 -0.127 0.000 3.956 29 R HA 0.068 4.382 4.340 -0.043 0.000 0.237 29 R C -0.995 175.251 176.300 -0.090 0.000 1.552 29 R CA -1.233 54.820 56.100 -0.079 0.000 1.529 29 R CB -0.968 29.296 30.300 -0.059 0.000 1.376 29 R HN 0.136 8.277 8.270 -0.214 0.000 0.733 30 A N 2.732 125.515 122.820 -0.062 0.000 2.531 30 A HA -0.057 4.227 4.320 -0.060 0.000 0.236 30 A C -1.646 175.935 177.584 -0.006 0.000 1.062 30 A CA -1.138 50.884 52.037 -0.025 0.000 0.760 30 A CB -0.464 18.559 19.000 0.040 0.000 0.995 30 A HN -0.221 7.831 8.150 -0.045 0.071 0.501 31 P HA -0.058 4.365 4.420 0.006 0.000 0.267 31 P C -1.205 176.107 177.300 0.019 0.000 1.205 31 P CA -0.182 62.925 63.100 0.011 0.000 0.765 31 P CB 0.356 32.067 31.700 0.017 0.000 0.828 32 R N 3.893 124.407 120.500 0.023 0.000 2.196 32 R HA 0.057 4.410 4.340 0.022 0.000 0.340 32 R C -0.188 176.139 176.300 0.045 0.000 1.043 32 R CA -0.463 55.654 56.100 0.029 0.000 0.883 32 R CB 0.415 30.731 30.300 0.026 0.000 1.078 32 R HN 0.278 8.562 8.270 0.024 0.000 0.462 33 K N 7.266 127.688 120.400 0.037 0.000 2.111 33 K HA 0.051 4.392 4.320 0.035 0.000 0.249 33 K C -0.529 176.102 176.600 0.052 0.000 1.157 33 K CA 0.180 56.489 56.287 0.037 0.000 1.048 33 K CB -0.957 31.558 32.500 0.026 0.000 1.498 33 K HN 0.477 8.744 8.250 0.029 0.000 0.344 34 R N 2.252 122.799 120.500 0.079 0.000 2.518 34 R HA 0.222 4.603 4.340 0.068 0.000 0.287 34 R C -0.240 176.108 176.300 0.080 0.000 1.135 34 R CA -0.779 55.386 56.100 0.108 0.000 0.967 34 R CB 2.070 32.494 30.300 0.208 0.000 1.212 34 R HN -0.521 7.794 8.270 0.074 0.000 0.422 35 G N 2.286 111.081 108.800 -0.008 0.000 2.620 35 G HA2 -0.150 3.765 3.960 -0.075 0.000 0.180 35 G HA3 -0.150 3.726 3.960 -0.139 0.000 0.180 35 G C -0.778 173.994 174.900 -0.213 0.000 1.545 35 G CA 0.277 45.317 45.100 -0.101 0.000 0.866 35 G HN 0.163 8.447 8.290 -0.009 0.000 0.432 36 C N 2.334 121.423 119.300 -0.351 0.000 2.303 36 C HA 0.142 4.197 4.460 -0.675 0.000 0.341 36 C C 0.565 175.376 174.990 -0.299 0.000 1.244 36 C CA -0.652 58.068 59.018 -0.497 0.000 1.765 36 C CB -1.906 25.450 27.740 -0.641 0.000 2.379 36 C HN 0.072 7.989 8.230 -0.352 0.101 0.530 37 W N 5.160 126.437 121.300 -0.039 0.000 2.640 37 W HA 0.059 4.702 4.660 -0.028 0.000 0.268 37 W C 0.052 176.572 176.519 0.002 0.000 1.263 37 W CA 0.870 58.203 57.345 -0.019 0.000 1.344 37 W CB -0.621 28.832 29.460 -0.013 0.000 1.093 37 W HN 0.445 7.799 8.180 -1.377 0.000 0.603 38 K N 0.246 120.634 120.400 -0.021 0.000 2.209 38 K HA -0.116 4.461 4.320 0.429 0.000 0.204 38 K C 0.499 177.156 176.600 0.095 0.000 1.048 38 K CA 1.859 58.211 56.287 0.108 0.000 0.940 38 K CB 0.053 32.459 32.500 -0.156 0.000 0.729 38 K HN 0.151 8.005 8.250 -0.584 0.045 0.451 39 C N -7.378 111.952 119.300 0.050 0.000 2.406 39 C HA 0.489 4.992 4.460 0.073 0.000 0.343 39 C C 1.137 176.161 174.990 0.058 0.000 1.397 39 C CA -0.321 58.738 59.018 0.067 0.000 2.069 39 C CB 3.286 31.083 27.740 0.095 0.000 2.374 39 C HN -0.258 7.948 8.230 -0.016 0.014 0.545 40 G N 0.822 109.636 108.800 0.022 0.000 3.033 40 G HA2 -0.188 3.804 3.960 0.071 0.000 0.208 40 G HA3 -0.188 3.795 3.960 0.038 0.000 0.208 40 G C -0.993 173.886 174.900 -0.033 0.000 1.006 40 G CA -0.080 45.037 45.100 0.027 0.000 0.808 40 G HN -0.172 8.105 8.290 -0.023 0.000 0.499 41 K N 1.049 121.394 120.400 -0.092 0.000 2.187 41 K HA -0.058 4.222 4.320 -0.067 0.000 0.247 41 K C -0.884 175.586 176.600 -0.217 0.000 1.019 41 K CA -0.535 55.672 56.287 -0.133 0.000 0.893 41 K CB 0.543 32.970 32.500 -0.122 0.000 1.025 41 K HN -0.730 7.482 8.250 -0.063 0.000 0.500 42 E N -1.350 118.752 120.200 -0.164 0.000 3.157 42 E HA 0.272 4.495 4.350 -0.212 0.000 0.203 42 E C 0.102 176.622 176.600 -0.135 0.000 0.982 42 E CA 0.048 56.353 56.400 -0.158 0.000 1.217 42 E CB 0.189 29.843 29.700 -0.076 0.000 1.123 42 E HN 0.263 8.556 8.360 -0.112 0.000 0.457 43 G N -0.808 107.892 108.800 -0.166 0.000 2.603 43 G HA2 -0.189 3.757 3.960 -0.024 0.000 0.214 43 G HA3 -0.189 3.790 3.960 0.031 0.000 0.214 43 G C -0.903 173.987 174.900 -0.016 0.000 1.140 43 G CA 0.645 45.718 45.100 -0.045 0.000 0.800 43 G HN 0.380 8.442 8.290 -0.274 0.064 0.533 44 H N -3.442 115.593 119.070 -0.058 0.000 2.928 44 H HA 0.256 4.776 4.556 -0.061 0.000 0.285 44 H C -2.545 172.716 175.328 -0.112 0.000 1.438 44 H CA -1.768 54.236 56.048 -0.074 0.000 1.176 44 H CB 0.501 30.218 29.762 -0.075 0.000 1.864 44 H HN -0.705 7.175 8.280 -0.623 0.026 0.567 45 Q N -2.383 117.433 119.800 0.028 0.000 2.423 45 Q HA 0.310 4.505 4.340 -0.242 0.000 0.278 45 Q C 0.074 176.026 176.000 -0.079 0.000 1.097 45 Q CA -1.595 54.146 55.803 -0.104 0.000 0.809 45 Q CB 4.067 32.755 28.738 -0.083 0.000 1.391 45 Q HN 0.115 8.467 8.270 0.137 0.000 0.428 46 M N 3.186 122.616 119.600 -0.285 0.000 2.213 46 M HA -0.230 4.100 4.480 -0.249 0.000 0.263 46 M C 1.416 177.628 176.300 -0.148 0.000 1.062 46 M CA 2.524 57.630 55.300 -0.322 0.000 1.105 46 M CB -0.277 31.896 32.600 -0.711 0.000 1.385 46 M HN 0.678 8.705 8.290 -0.437 0.000 0.417 47 K N -2.062 118.278 120.400 -0.100 0.000 2.360 47 K HA -0.180 4.121 4.320 -0.032 0.000 0.201 47 K C 0.762 177.340 176.600 -0.038 0.000 1.046 47 K CA 1.962 58.222 56.287 -0.044 0.000 0.945 47 K CB -0.215 32.272 32.500 -0.021 0.000 0.750 47 K HN -0.497 7.860 8.250 -0.118 -0.177 0.464 48 D N -3.322 117.053 120.400 -0.041 0.000 2.455 48 D HA 0.039 4.655 4.640 -0.039 0.000 0.228 48 D C -1.100 175.155 176.300 -0.075 0.000 1.070 48 D CA 0.528 54.502 54.000 -0.042 0.000 0.881 48 D CB 2.083 42.869 40.800 -0.023 0.000 1.087 48 D HN -0.384 7.808 8.370 -0.041 0.153 0.498 49 C N 1.059 120.314 119.300 -0.075 0.000 2.667 49 C HA -0.096 4.201 4.460 -0.272 0.000 0.392 49 C C 0.405 175.326 174.990 -0.114 0.000 1.332 49 C CA 1.437 60.373 59.018 -0.137 0.000 1.594 49 C CB -1.699 26.009 27.740 -0.053 0.000 2.345 49 C HN -0.222 7.764 8.230 -0.049 0.215 0.594 50 T N 6.000 120.477 114.554 -0.128 0.000 3.339 50 T HA 0.164 4.472 4.350 -0.070 0.000 0.292 50 T C -0.012 174.628 174.700 -0.101 0.000 1.012 50 T CA -0.839 61.207 62.100 -0.089 0.000 0.937 50 T CB 0.457 69.287 68.868 -0.063 0.000 1.164 50 T HN 0.176 8.314 8.240 -0.170 0.000 0.509 51 E N 2.919 123.027 120.200 -0.153 0.000 3.989 51 E HA -0.571 3.649 4.350 -0.216 0.000 0.213 51 E C -1.374 175.141 176.600 -0.143 0.000 1.243 51 E CA 2.563 58.870 56.400 -0.156 0.000 2.156 51 E CB -1.074 28.574 29.700 -0.086 0.000 1.852 51 E HN -0.058 8.116 8.360 -0.201 0.065 0.298 52 R N -1.141 119.304 120.500 -0.092 0.000 2.858 52 R HA 0.217 4.508 4.340 -0.081 0.000 0.252 52 R C -1.719 174.551 176.300 -0.051 0.000 1.063 52 R CA 0.409 56.464 56.100 -0.075 0.000 0.955 52 R CB 1.627 31.886 30.300 -0.069 0.000 1.259 52 R HN -0.100 8.106 8.270 -0.076 0.019 0.477 53 Q N 0.670 120.444 119.800 -0.043 0.000 1.950 53 Q HA 0.071 4.394 4.340 -0.029 0.000 0.207 53 Q C -0.924 175.060 176.000 -0.027 0.000 0.813 53 Q CA -0.284 55.499 55.803 -0.032 0.000 0.989 53 Q CB 0.290 29.010 28.738 -0.030 0.000 1.241 53 Q HN 0.316 8.558 8.270 -0.047 0.000 0.418 54 A N 1.020 123.823 122.820 -0.028 0.000 6.226 54 A HA -0.317 3.989 4.320 -0.023 0.000 0.254 54 A C -0.521 177.051 177.584 -0.020 0.000 2.160 54 A CA 0.223 52.247 52.037 -0.023 0.000 0.705 54 A CB -1.163 17.826 19.000 -0.018 0.000 1.036 54 A HN -0.101 8.029 8.150 -0.033 0.000 0.366 55 N N 0.000 118.690 118.700 -0.016 0.000 1.763 55 N HA 0.000 4.731 4.740 -0.015 0.000 0.220 55 N CA 0.000 53.041 53.050 -0.014 0.000 0.885 55 N CB 0.000 38.480 38.487 -0.012 0.000 1.341 55 N HN 0.000 8.371 8.380 -0.015 0.000 0.667