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 1mfs_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQKGNFRNQR KTVKCFNCGK EGHIAKNCRA PRKKGCWKCG 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 4.495 4.480 0.025 0.000 0.227 1 M C 0.000 176.320 176.300 0.034 0.000 1.140 1 M CA 0.000 55.318 55.300 0.031 0.000 0.988 1 M CB 0.000 32.622 32.600 0.036 0.000 1.302 2 Q N 0.674 120.494 119.800 0.033 0.000 2.474 2 Q HA -0.030 4.327 4.340 0.028 0.000 0.256 2 Q C -0.569 175.458 176.000 0.045 0.000 1.048 2 Q CA -0.104 55.719 55.803 0.034 0.000 0.922 2 Q CB 0.629 29.386 28.738 0.031 0.000 1.288 2 Q HN -0.083 8.206 8.270 0.031 0.000 0.484 3 K N 1.419 121.842 120.400 0.039 0.000 2.278 3 K HA -0.133 4.217 4.320 0.050 0.000 0.289 3 K C -0.739 175.895 176.600 0.058 0.000 1.080 3 K CA 0.167 56.479 56.287 0.043 0.000 0.934 3 K CB -1.098 31.416 32.500 0.023 0.000 1.093 3 K HN 0.182 8.450 8.250 0.030 0.000 0.459 4 G N 5.744 114.600 108.800 0.093 0.000 4.359 4 G HA2 -0.010 4.015 3.960 0.108 0.000 0.184 4 G HA3 -0.010 4.005 3.960 0.091 0.000 0.184 4 G C -1.497 173.526 174.900 0.205 0.000 1.095 4 G CA 0.574 45.745 45.100 0.118 0.000 0.970 4 G HN 0.169 8.528 8.290 0.114 0.000 0.317 5 N N 1.781 120.578 118.700 0.161 0.000 2.438 5 N HA 0.060 4.887 4.740 0.144 0.000 0.282 5 N C -0.610 175.026 175.510 0.210 0.000 1.037 5 N CA -0.312 52.821 53.050 0.137 0.000 0.942 5 N CB 0.537 39.046 38.487 0.036 0.000 1.136 5 N HN -0.242 8.204 8.380 0.112 0.000 0.481 6 F N -0.439 119.518 119.950 0.012 0.000 2.411 6 F HA 0.166 4.699 4.527 0.009 0.000 0.286 6 F C -0.217 175.588 175.800 0.009 0.000 0.858 6 F CA -0.194 57.812 58.000 0.010 0.000 1.080 6 F CB 0.501 39.506 39.000 0.009 0.000 0.961 6 F HN -0.002 8.122 8.300 -0.292 0.000 0.742 7 R N 2.529 122.336 120.500 -1.155 0.000 3.070 7 R HA 0.081 4.239 4.340 -0.303 0.000 0.252 7 R C -0.308 175.733 176.300 -0.432 0.000 1.370 7 R CA -0.679 54.999 56.100 -0.703 0.000 1.482 7 R CB -1.268 28.515 30.300 -0.862 0.000 1.220 7 R HN -0.077 6.684 8.270 -2.515 0.000 0.622 8 N N 1.204 119.763 118.700 -0.234 0.000 3.797 8 N HA -0.468 4.214 4.740 -0.097 0.000 0.211 8 N C -0.495 174.925 175.510 -0.150 0.000 0.241 8 N CA 3.030 55.993 53.050 -0.146 0.000 2.596 8 N CB -0.897 37.519 38.487 -0.118 0.000 1.344 8 N HN 0.434 8.711 8.380 -0.171 0.000 0.365 9 Q N -1.921 117.778 119.800 -0.168 0.000 1.858 9 Q HA -0.022 4.234 4.340 -0.140 0.000 0.148 9 Q C -1.827 174.115 176.000 -0.098 0.000 0.613 9 Q CA 0.221 55.953 55.803 -0.120 0.000 0.901 9 Q CB 1.136 29.839 28.738 -0.058 0.000 1.050 9 Q HN 0.259 8.413 8.270 -0.182 0.007 0.263 10 R N -0.327 120.134 120.500 -0.066 0.000 2.822 10 R HA -0.140 4.206 4.340 0.010 0.000 0.277 10 R C -0.432 175.837 176.300 -0.051 0.000 1.102 10 R CA 0.319 56.401 56.100 -0.029 0.000 1.207 10 R CB 0.387 30.674 30.300 -0.022 0.000 1.139 10 R HN -0.227 8.005 8.270 -0.064 0.000 0.557 11 K N -2.161 118.231 120.400 -0.013 0.000 8.238 11 K HA -0.219 4.101 4.320 -0.000 0.000 0.897 11 K C -1.245 175.349 176.600 -0.010 0.000 2.567 11 K CA 0.678 56.955 56.287 -0.017 0.000 1.539 11 K CB 0.551 33.027 32.500 -0.040 0.000 2.089 11 K HN -0.175 8.033 8.250 0.021 0.055 0.344 12 T N -3.831 110.726 114.554 0.006 0.000 0.542 12 T HA -0.357 4.003 4.350 0.017 0.000 0.774 12 T C -1.335 173.363 174.700 -0.003 0.000 0.992 12 T CA 1.323 63.436 62.100 0.022 0.000 4.076 12 T CB 0.008 68.923 68.868 0.078 0.000 2.303 12 T HN 0.122 8.366 8.240 0.007 0.000 0.398 13 V N -6.134 113.784 119.914 0.006 0.000 3.886 13 V HA -0.394 3.713 4.120 -0.020 0.000 0.527 13 V C -1.886 174.123 176.094 -0.141 0.000 1.208 13 V CA 1.287 63.564 62.300 -0.038 0.000 2.156 13 V CB -0.158 31.661 31.823 -0.007 0.000 2.378 13 V HN 0.317 8.531 8.190 0.040 0.000 0.525 14 K N -3.015 117.222 120.400 -0.272 0.000 2.523 14 K HA 0.223 4.338 4.320 -0.352 -0.006 0.257 14 K C -1.675 174.547 176.600 -0.630 0.000 0.932 14 K CA -1.204 54.812 56.287 -0.452 0.000 0.812 14 K CB 2.536 34.732 32.500 -0.506 0.000 1.326 14 K HN -0.176 7.919 8.250 -0.259 0.000 0.433 15 C N 3.862 122.767 119.300 -0.658 0.000 2.349 15 C HA 0.387 4.552 4.460 -0.459 0.019 0.348 15 C C -0.002 174.751 174.990 -0.396 0.000 1.223 15 C CA -0.371 58.281 59.018 -0.611 0.000 1.746 15 C CB -1.280 25.811 27.740 -1.083 0.000 2.360 15 C HN 0.574 8.319 8.230 -0.619 0.114 0.533 16 F N 7.606 127.493 119.950 -0.105 0.000 2.731 16 F HA -0.006 4.490 4.527 -0.051 0.000 0.304 16 F C 0.298 176.083 175.800 -0.026 0.000 1.133 16 F CA 0.690 58.658 58.000 -0.052 0.000 1.380 16 F CB -0.746 38.233 39.000 -0.035 0.000 1.079 16 F HN 0.690 9.004 8.300 0.024 0.000 0.550 17 N N -0.495 118.265 118.700 0.101 0.000 2.499 17 N HA 0.111 4.915 4.740 0.107 0.000 0.182 17 N C 0.397 175.951 175.510 0.074 0.000 1.034 17 N CA 2.158 55.265 53.050 0.095 0.000 0.882 17 N CB 1.684 40.230 38.487 0.100 0.000 1.125 17 N HN -0.496 7.801 8.380 0.017 0.093 0.436 18 C N -5.767 113.566 119.300 0.055 0.000 2.563 18 C HA 0.403 4.900 4.460 0.060 0.000 0.346 18 C C 0.946 175.948 174.990 0.020 0.000 1.334 18 C CA -1.036 58.018 59.018 0.059 0.000 1.938 18 C CB 2.330 30.138 27.740 0.113 0.000 2.445 18 C HN -0.700 7.543 8.230 0.021 0.000 0.541 19 G N 1.499 110.273 108.800 -0.042 0.000 2.145 19 G HA2 -0.312 3.665 3.960 -0.133 0.000 0.176 19 G HA3 -0.312 3.631 3.960 -0.030 0.000 0.176 19 G C -1.312 173.534 174.900 -0.090 0.000 1.013 19 G CA -0.100 44.954 45.100 -0.077 0.000 0.689 19 G HN 0.155 8.297 8.290 -0.095 0.091 0.506 20 K N 1.395 121.737 120.400 -0.097 0.000 2.240 20 K HA 0.219 4.524 4.320 -0.025 0.000 0.271 20 K C -0.796 175.722 176.600 -0.137 0.000 1.018 20 K CA -2.154 54.113 56.287 -0.034 0.000 0.874 20 K CB 1.542 34.134 32.500 0.153 0.000 1.098 20 K HN -0.748 7.425 8.250 -0.128 0.000 0.458 21 E N 5.468 125.611 120.200 -0.095 0.000 2.344 21 E HA -0.215 4.019 4.350 -0.193 0.000 0.270 21 E C -0.206 176.372 176.600 -0.037 0.000 1.021 21 E CA 0.858 57.192 56.400 -0.110 0.000 0.887 21 E CB -0.168 29.484 29.700 -0.080 0.000 0.997 21 E HN 0.628 8.951 8.360 -0.061 0.000 0.429 22 G N 5.009 113.779 108.800 -0.051 0.000 3.465 22 G HA2 -0.166 3.907 3.960 0.004 0.000 0.196 22 G HA3 -0.166 3.832 3.960 0.063 0.000 0.196 22 G C -1.541 173.390 174.900 0.052 0.000 1.170 22 G CA -0.089 45.024 45.100 0.021 0.000 0.887 22 G HN 0.723 8.830 8.290 -0.114 0.114 0.444 23 H N 0.837 119.873 119.070 -0.056 0.000 2.771 23 H HA 0.410 4.941 4.556 -0.041 0.000 0.344 23 H C -1.934 173.362 175.328 -0.053 0.000 1.260 23 H CA -2.039 53.982 56.048 -0.046 0.000 1.276 23 H CB 2.866 32.607 29.762 -0.035 0.000 1.881 23 H HN -0.878 7.392 8.280 -0.016 0.000 0.615 24 I N -9.456 111.073 120.570 -0.067 0.000 3.023 24 I HA 0.465 4.699 4.170 -0.228 -0.201 0.312 24 I C 0.741 176.857 176.117 -0.002 0.000 1.056 24 I CA -2.582 58.660 61.300 -0.095 0.000 1.033 24 I CB 3.404 41.416 38.000 0.020 0.000 1.233 24 I HN -0.158 8.129 8.210 0.128 0.000 0.462 25 A N 1.252 124.094 122.820 0.037 0.000 1.933 25 A HA -0.246 4.129 4.320 0.091 0.000 0.218 25 A C 1.722 179.371 177.584 0.109 0.000 1.175 25 A CA 3.162 55.255 52.037 0.094 0.000 0.628 25 A CB -0.414 18.665 19.000 0.131 0.000 0.814 25 A HN 0.759 8.952 8.150 0.071 0.000 0.444 26 K N -5.183 115.275 120.400 0.097 0.000 2.362 26 K HA -0.209 4.156 4.320 0.075 0.000 0.200 26 K C 0.097 176.748 176.600 0.085 0.000 1.046 26 K CA 1.454 57.790 56.287 0.082 0.000 0.952 26 K CB -0.437 32.105 32.500 0.070 0.000 0.753 26 K HN 0.281 8.581 8.250 0.094 0.007 0.466 27 N N -2.542 116.230 118.700 0.120 0.000 2.238 27 N HA 0.099 4.884 4.740 0.074 0.000 0.222 27 N C -1.400 174.213 175.510 0.171 0.000 1.133 27 N CA -0.107 53.017 53.050 0.124 0.000 0.854 27 N CB 1.261 39.826 38.487 0.131 0.000 1.041 27 N HN -0.514 7.756 8.380 0.139 0.193 0.510 28 C N 0.696 120.117 119.300 0.201 0.000 2.540 28 C HA 0.014 4.617 4.460 0.238 0.000 0.377 28 C C 0.971 175.994 174.990 0.054 0.000 1.274 28 C CA 1.164 60.296 59.018 0.189 0.000 1.718 28 C CB -1.179 26.683 27.740 0.203 0.000 2.391 28 C HN -0.494 7.636 8.230 0.165 0.198 0.565 29 R N 6.636 127.118 120.500 -0.030 0.000 2.323 29 R HA -0.123 4.210 4.340 -0.012 0.000 0.198 29 R C -0.163 176.130 176.300 -0.011 0.000 0.988 29 R CA 0.510 56.591 56.100 -0.032 0.000 1.041 29 R CB -0.041 30.215 30.300 -0.073 0.000 0.926 29 R HN 0.433 8.629 8.270 -0.123 0.000 0.476 30 A N -0.066 122.761 122.820 0.012 0.000 2.709 30 A HA 0.361 4.689 4.320 0.012 0.000 0.332 30 A C -2.461 175.148 177.584 0.042 0.000 1.241 30 A CA -2.870 49.181 52.037 0.022 0.000 0.782 30 A CB 0.208 19.220 19.000 0.020 0.000 1.109 30 A HN -0.653 7.433 8.150 0.032 0.083 0.472 31 P HA 0.145 4.597 4.420 0.053 0.000 0.286 31 P C -1.680 175.643 177.300 0.039 0.000 1.293 31 P CA -0.432 62.693 63.100 0.043 0.000 0.770 31 P CB 0.788 32.510 31.700 0.037 0.000 1.206 32 R N -3.958 116.568 120.500 0.042 0.000 3.012 32 R HA -0.000 4.358 4.340 0.030 0.000 0.287 32 R C -1.534 174.794 176.300 0.047 0.000 0.990 32 R CA -0.798 55.325 56.100 0.039 0.000 0.839 32 R CB 1.387 31.713 30.300 0.043 0.000 1.317 32 R HN -0.138 8.160 8.270 0.046 0.000 0.518 33 K N -1.733 118.694 120.400 0.045 0.000 3.138 33 K HA -0.520 3.824 4.320 0.041 0.000 0.187 33 K C -0.790 175.841 176.600 0.053 0.000 0.767 33 K CA 1.702 58.024 56.287 0.059 0.000 0.521 33 K CB -1.201 31.361 32.500 0.103 0.000 0.757 33 K HN 0.199 8.470 8.250 0.036 0.000 0.792 34 K N -2.802 117.649 120.400 0.085 0.000 3.003 34 K HA -0.272 4.113 4.320 0.108 0.000 0.257 34 K C -1.711 174.917 176.600 0.047 0.000 0.958 34 K CA 0.264 56.599 56.287 0.080 0.000 0.707 34 K CB -1.587 30.950 32.500 0.061 0.000 1.279 34 K HN 0.026 8.339 8.250 0.105 0.000 0.479 35 G N -1.775 107.047 108.800 0.037 0.000 2.325 35 G HA2 0.003 4.051 3.960 -0.117 0.000 0.298 35 G HA3 0.003 3.869 3.960 -0.158 0.000 0.298 35 G C -0.242 174.607 174.900 -0.085 0.000 1.134 35 G CA -1.042 44.006 45.100 -0.088 0.000 0.876 35 G HN -0.582 7.759 8.290 0.096 0.006 0.452 36 C N 6.804 126.006 119.300 -0.163 0.000 2.409 36 C HA -0.259 4.233 4.460 0.055 0.000 0.399 36 C C 0.731 175.674 174.990 -0.078 0.000 1.505 36 C CA 0.579 59.545 59.018 -0.086 0.000 1.435 36 C CB -1.221 26.380 27.740 -0.232 0.000 2.462 36 C HN 0.263 8.330 8.230 -0.272 0.000 0.619 37 W N 7.491 128.778 121.300 -0.022 0.000 3.388 37 W HA -0.001 4.646 4.660 -0.022 0.000 0.324 37 W C -0.192 176.327 176.519 0.000 0.000 1.250 37 W CA 0.718 58.054 57.345 -0.013 0.000 1.809 37 W CB -0.032 29.423 29.460 -0.008 0.000 1.083 37 W HN 0.498 8.868 8.180 0.316 0.000 0.685 38 K N -0.319 120.175 120.400 0.156 0.000 2.306 38 K HA 0.200 4.605 4.320 0.142 0.000 0.200 38 K C 0.336 176.979 176.600 0.072 0.000 1.083 38 K CA 1.694 58.055 56.287 0.124 0.000 0.959 38 K CB 1.717 34.291 32.500 0.124 0.000 0.994 38 K HN -0.354 7.863 8.250 0.111 0.099 0.492 39 C N -5.490 113.836 119.300 0.044 0.000 2.935 39 C HA 0.501 4.979 4.460 0.029 0.000 0.308 39 C C 1.068 176.015 174.990 -0.071 0.000 1.263 39 C CA -0.750 58.280 59.018 0.020 0.000 1.738 39 C CB 1.811 29.610 27.740 0.099 0.000 2.237 39 C HN -0.476 7.779 8.230 0.041 0.000 0.600 40 G N 1.331 110.037 108.800 -0.157 0.000 2.213 40 G HA2 -0.355 3.412 3.960 -0.402 0.000 0.236 40 G HA3 -0.355 3.469 3.960 -0.227 0.000 0.236 40 G C -1.533 173.194 174.900 -0.288 0.000 0.991 40 G CA -0.210 44.728 45.100 -0.270 0.000 0.629 40 G HN 0.178 8.281 8.290 -0.142 0.103 0.517 41 K N 3.702 123.923 120.400 -0.299 0.000 2.319 41 K HA -0.232 3.948 4.320 -0.234 0.000 0.277 41 K C 0.140 176.513 176.600 -0.379 0.000 1.111 41 K CA 0.174 56.240 56.287 -0.370 0.000 1.093 41 K CB -0.173 31.977 32.500 -0.584 0.000 0.910 41 K HN -0.630 7.393 8.250 -0.258 0.073 0.452 42 E N 7.326 127.376 120.200 -0.250 0.000 2.222 42 E HA -0.102 4.122 4.350 -0.210 0.000 0.312 42 E C -1.112 175.408 176.600 -0.134 0.000 1.263 42 E CA 0.184 56.469 56.400 -0.191 0.000 1.356 42 E CB -2.057 27.549 29.700 -0.156 0.000 1.180 42 E HN 0.193 8.427 8.360 -0.209 0.000 0.494 43 G N 2.840 111.548 108.800 -0.154 0.000 4.315 43 G HA2 -0.111 3.828 3.960 -0.035 0.000 0.190 43 G HA3 -0.111 3.820 3.960 -0.048 0.000 0.190 43 G C -1.483 173.408 174.900 -0.015 0.000 1.222 43 G CA 0.935 45.996 45.100 -0.066 0.000 1.019 43 G HN 0.318 8.412 8.290 -0.244 0.050 0.362 44 H N 1.373 120.443 119.070 -0.001 0.000 2.544 44 H HA 0.310 4.873 4.556 0.011 0.000 0.365 44 H C -1.916 173.422 175.328 0.017 0.000 1.268 44 H CA -1.726 54.327 56.048 0.007 0.000 1.400 44 H CB 1.567 31.331 29.762 0.003 0.000 1.538 44 H HN -0.314 7.824 8.280 -0.237 0.000 0.597 45 Q N -1.327 118.676 119.800 0.339 0.000 2.814 45 Q HA 0.151 4.611 4.340 0.200 0.000 0.283 45 Q C 1.598 177.751 176.000 0.254 0.000 1.071 45 Q CA -1.148 54.800 55.803 0.243 0.000 0.849 45 Q CB 2.810 31.626 28.738 0.130 0.000 1.437 45 Q HN 0.358 8.797 8.270 0.281 0.000 0.492 46 M N 2.601 122.295 119.600 0.158 0.000 2.159 46 M HA -0.278 4.275 4.480 0.122 0.000 0.263 46 M C 1.825 178.157 176.300 0.054 0.000 1.063 46 M CA 3.669 59.032 55.300 0.105 0.000 1.110 46 M CB -0.228 32.421 32.600 0.082 0.000 1.374 46 M HN 0.478 8.849 8.290 0.136 0.000 0.411 47 K N -2.518 117.913 120.400 0.052 0.000 2.283 47 K HA -0.188 4.144 4.320 0.019 0.000 0.202 47 K C -0.198 176.406 176.600 0.006 0.000 1.048 47 K CA 1.985 58.288 56.287 0.028 0.000 0.948 47 K CB -0.345 32.174 32.500 0.032 0.000 0.742 47 K HN 0.316 8.603 8.250 0.068 0.004 0.458 48 D N -2.772 117.631 120.400 0.004 0.000 2.535 48 D HA 0.194 4.802 4.640 -0.053 0.000 0.229 48 D C -1.984 174.174 176.300 -0.237 0.000 1.238 48 D CA -0.273 53.693 54.000 -0.058 0.000 0.824 48 D CB 1.036 41.836 40.800 -0.000 0.000 1.045 48 D HN -0.421 7.793 8.370 0.049 0.185 0.500 49 C N 1.706 120.894 119.300 -0.186 0.000 2.322 49 C HA 0.172 4.118 4.460 -0.857 0.000 0.343 49 C C 0.877 175.753 174.990 -0.189 0.000 1.190 49 C CA -0.471 58.362 59.018 -0.309 0.000 1.704 49 C CB -0.982 26.753 27.740 -0.010 0.000 2.293 49 C HN -0.305 7.683 8.230 -0.057 0.208 0.523 50 T N 5.965 120.378 114.554 -0.235 0.000 3.148 50 T HA -0.041 4.256 4.350 -0.090 0.000 0.253 50 T C -0.116 174.544 174.700 -0.068 0.000 1.134 50 T CA 0.078 62.106 62.100 -0.120 0.000 1.051 50 T CB -0.029 68.770 68.868 -0.114 0.000 0.959 50 T HN 0.162 8.176 8.240 -0.376 0.000 0.525 51 E N 1.786 121.952 120.200 -0.056 0.000 2.277 51 E HA 0.104 4.448 4.350 -0.010 0.000 0.274 51 E C -0.918 175.684 176.600 0.003 0.000 1.022 51 E CA -0.218 56.177 56.400 -0.009 0.000 0.853 51 E CB 1.292 31.007 29.700 0.025 0.000 1.086 51 E HN -0.814 7.411 8.360 -0.084 0.085 0.397 52 R N 2.876 123.381 120.500 0.007 0.000 2.196 52 R HA 0.061 4.408 4.340 0.011 0.000 0.186 52 R C -0.614 175.696 176.300 0.017 0.000 1.163 52 R CA 1.278 57.384 56.100 0.010 0.000 1.146 52 R CB 0.759 31.062 30.300 0.005 0.000 1.113 52 R HN 0.211 8.485 8.270 0.007 0.000 0.513 53 Q N -0.289 119.520 119.800 0.015 0.000 2.656 53 Q HA 0.045 4.397 4.340 0.021 0.000 0.389 53 Q C -0.659 175.351 176.000 0.018 0.000 0.883 53 Q CA -0.366 55.447 55.803 0.017 0.000 1.056 53 Q CB -0.823 27.923 28.738 0.013 0.000 1.391 53 Q HN -0.423 7.854 8.270 0.011 0.000 0.399 54 A N 1.143 123.976 122.820 0.022 0.000 1.344 54 A HA -0.473 3.863 4.320 0.027 0.000 0.222 54 A C -0.063 177.531 177.584 0.017 0.000 0.391 54 A CA 1.383 53.433 52.037 0.022 0.000 1.096 54 A CB -1.617 17.395 19.000 0.019 0.000 1.468 54 A HN 0.366 8.532 8.150 0.027 0.000 0.722 55 N N 0.000 118.707 118.700 0.012 0.000 1.763 55 N HA 0.000 4.745 4.740 0.008 0.000 0.220 55 N CA 0.000 53.055 53.050 0.009 0.000 0.885 55 N CB 0.000 38.491 38.487 0.006 0.000 1.341 55 N HN 0.000 8.323 8.380 0.012 0.064 0.667