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 1edj_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQHDEAQQNA FYQVLNMPNL NADQRNGFIQ SLKDDPSQSA NVLGEAQKLN DATA SEQUENCE DSQAPK 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 A HA 0.000 4.303 4.320 -0.029 0.000 0.244 1 A C 0.000 177.544 177.584 -0.066 0.000 1.274 1 A CA 0.000 52.008 52.037 -0.047 0.000 0.836 1 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 2 Q N 0.265 120.066 119.800 0.001 0.000 2.540 2 Q HA -0.330 4.052 4.340 0.070 0.000 0.186 2 Q C -1.242 174.836 176.000 0.129 0.000 2.876 2 Q CA 2.334 58.181 55.803 0.073 0.000 0.213 2 Q CB -0.689 28.131 28.738 0.137 0.000 0.199 2 Q HN 0.812 9.087 8.270 0.008 0.000 0.403 3 H N -4.255 114.824 119.070 0.015 0.000 3.161 3 H HA 0.266 4.826 4.556 0.007 0.000 0.285 3 H C -1.707 173.625 175.328 0.007 0.000 1.588 3 H CA -1.444 54.610 56.048 0.010 0.000 1.218 3 H CB 1.213 30.981 29.762 0.009 0.000 1.841 3 H HN -0.204 7.856 8.280 -0.249 0.071 0.623 4 D N 0.033 120.455 120.400 0.038 0.000 2.541 4 D HA -0.062 4.530 4.640 -0.079 0.000 0.231 4 D C -0.030 176.190 176.300 -0.132 0.000 1.163 4 D CA -0.242 53.742 54.000 -0.026 0.000 1.077 4 D CB -0.944 39.895 40.800 0.064 0.000 1.110 4 D HN 0.190 8.716 8.370 0.260 0.000 0.499 5 E N 2.978 122.917 120.200 -0.436 0.000 2.311 5 E HA 0.041 4.274 4.350 -0.195 0.000 0.198 5 E C -0.129 176.379 176.600 -0.154 0.000 1.115 5 E CA -0.321 55.868 56.400 -0.351 0.000 1.140 5 E CB -0.884 28.540 29.700 -0.460 0.000 1.204 5 E HN -0.267 7.796 8.360 -0.434 0.037 0.446 6 A N 1.354 124.115 122.820 -0.099 0.000 1.877 6 A HA -0.325 3.952 4.320 -0.072 0.000 0.216 6 A C 2.069 179.607 177.584 -0.076 0.000 1.186 6 A CA 3.296 55.291 52.037 -0.071 0.000 0.620 6 A CB -0.818 18.157 19.000 -0.043 0.000 0.822 6 A HN 0.005 7.999 8.150 -0.083 0.106 0.443 7 Q N -2.195 117.564 119.800 -0.069 0.000 2.030 7 Q HA -0.377 3.928 4.340 -0.057 0.000 0.204 7 Q C 2.674 178.587 176.000 -0.146 0.000 0.986 7 Q CA 2.942 58.697 55.803 -0.081 0.000 0.843 7 Q CB -1.107 27.588 28.738 -0.071 0.000 0.904 7 Q HN 0.386 8.628 8.270 -0.048 0.000 0.420 8 Q N 0.333 120.003 119.800 -0.217 0.000 2.030 8 Q HA -0.366 3.656 4.340 -0.530 0.000 0.204 8 Q C 2.501 178.004 176.000 -0.827 0.000 0.986 8 Q CA 3.158 58.650 55.803 -0.519 0.000 0.843 8 Q CB -0.547 28.010 28.738 -0.301 0.000 0.904 8 Q HN 0.064 8.252 8.270 -0.137 0.000 0.420 9 N N -0.066 118.414 118.700 -0.368 0.000 2.084 9 N HA -0.332 4.394 4.740 -0.022 0.000 0.190 9 N C 2.113 177.563 175.510 -0.099 0.000 1.030 9 N CA 2.921 55.881 53.050 -0.149 0.000 0.849 9 N CB -0.682 37.780 38.487 -0.042 0.000 1.012 9 N HN 0.022 8.264 8.380 -0.230 0.000 0.423 10 A N 0.535 123.305 122.820 -0.084 0.000 1.883 10 A HA -0.338 3.968 4.320 -0.023 0.000 0.217 10 A C 1.473 179.072 177.584 0.026 0.000 1.186 10 A CA 3.256 55.278 52.037 -0.024 0.000 0.624 10 A CB -0.530 18.463 19.000 -0.013 0.000 0.822 10 A HN 0.103 8.192 8.150 -0.100 0.000 0.444 11 F N 0.485 120.329 119.950 -0.176 0.000 2.095 11 F HA -0.469 4.036 4.527 -0.036 0.000 0.298 11 F C 1.417 177.224 175.800 0.011 0.000 1.104 11 F CA 3.746 61.679 58.000 -0.112 0.000 1.232 11 F CB 0.074 38.962 39.000 -0.187 0.000 0.987 11 F HN -0.146 8.173 8.300 0.033 0.000 0.475 12 Y N -2.901 117.367 120.300 -0.053 0.000 2.145 12 Y HA -0.496 3.857 4.550 -0.329 0.000 0.286 12 Y C 2.688 178.504 175.900 -0.139 0.000 1.145 12 Y CA 1.731 59.733 58.100 -0.163 0.000 1.148 12 Y CB -1.417 37.021 38.460 -0.036 0.000 0.981 12 Y HN 0.188 8.277 8.280 -0.318 0.000 0.507 13 Q N -1.933 117.909 119.800 0.070 0.000 2.020 13 Q HA -0.297 4.054 4.340 0.019 0.000 0.202 13 Q C 1.995 177.978 176.000 -0.028 0.000 0.982 13 Q CA 2.969 58.779 55.803 0.013 0.000 0.838 13 Q CB 0.046 28.784 28.738 -0.000 0.000 0.899 13 Q HN -0.323 7.992 8.270 0.075 0.000 0.423 14 V N -1.608 118.284 119.914 -0.036 0.000 2.332 14 V HA -0.411 3.686 4.120 -0.038 0.000 0.248 14 V C 1.569 177.640 176.094 -0.040 0.000 1.055 14 V CA 3.214 65.499 62.300 -0.025 0.000 1.038 14 V CB 0.066 31.912 31.823 0.038 0.000 0.651 14 V HN -0.213 7.964 8.190 -0.022 0.000 0.450 15 L N -1.979 119.164 121.223 -0.133 0.000 1.989 15 L HA -0.446 3.824 4.340 -0.116 0.000 0.211 15 L C 0.838 177.663 176.870 -0.075 0.000 1.071 15 L CA 3.135 57.884 54.840 -0.151 0.000 0.749 15 L CB -0.282 41.604 42.059 -0.289 0.000 0.890 15 L HN -0.073 8.036 8.230 -0.200 0.000 0.431 16 N N -2.497 116.167 118.700 -0.061 0.000 3.254 16 N HA -0.044 4.673 4.740 -0.037 0.000 0.308 16 N C -1.099 174.396 175.510 -0.025 0.000 1.281 16 N CA 0.465 53.492 53.050 -0.037 0.000 1.212 16 N CB -0.647 37.821 38.487 -0.032 0.000 1.478 16 N HN -0.405 7.936 8.380 -0.065 0.000 0.548 17 M N 1.237 120.827 119.600 -0.016 0.000 2.131 17 M HA 0.425 4.896 4.480 -0.014 0.000 0.345 17 M C -1.459 174.842 176.300 0.002 0.000 1.060 17 M CA -3.839 51.457 55.300 -0.006 0.000 1.011 17 M CB -0.422 32.182 32.600 0.007 0.000 1.328 17 M HN -0.306 7.898 8.290 -0.016 0.077 0.396 18 P HA 0.049 4.467 4.420 -0.002 0.000 0.225 18 P C -0.258 177.045 177.300 0.005 0.000 1.156 18 P CA 1.296 64.395 63.100 -0.001 0.000 0.787 18 P CB 0.602 32.299 31.700 -0.006 0.000 0.802 19 N N -2.650 116.055 118.700 0.008 0.000 2.395 19 N HA -0.012 4.734 4.740 0.010 0.000 0.175 19 N C 0.321 175.846 175.510 0.024 0.000 1.029 19 N CA 0.464 53.522 53.050 0.013 0.000 0.897 19 N CB 1.016 39.509 38.487 0.011 0.000 0.991 19 N HN -0.218 8.416 8.380 0.006 -0.251 0.441 20 L N -0.301 120.943 121.223 0.035 0.000 2.439 20 L HA -0.155 4.382 4.340 0.059 -0.162 0.269 20 L C -0.533 176.361 176.870 0.040 0.000 1.179 20 L CA 0.197 55.070 54.840 0.055 0.000 0.828 20 L CB 0.392 42.506 42.059 0.093 0.000 1.106 20 L HN -0.811 7.584 8.230 0.030 -0.147 0.467 21 N N 0.612 119.335 118.700 0.038 0.000 2.463 21 N HA -0.008 4.743 4.740 0.020 0.000 0.270 21 N C 0.462 175.988 175.510 0.027 0.000 1.205 21 N CA -0.597 52.468 53.050 0.025 0.000 0.974 21 N CB 1.707 40.204 38.487 0.017 0.000 1.197 21 N HN -0.004 8.402 8.380 0.044 0.000 0.504 22 A N 0.316 123.147 122.820 0.018 0.000 1.869 22 A HA -0.356 3.977 4.320 0.022 0.000 0.218 22 A C 1.699 179.291 177.584 0.013 0.000 1.203 22 A CA 3.686 55.733 52.037 0.017 0.000 0.638 22 A CB -0.704 18.303 19.000 0.011 0.000 0.831 22 A HN 0.562 8.720 8.150 0.014 0.000 0.450 23 D N -2.948 117.452 120.400 -0.001 0.000 2.133 23 D HA -0.371 4.257 4.640 -0.020 0.000 0.195 23 D C 2.318 178.588 176.300 -0.050 0.000 0.997 23 D CA 3.477 57.464 54.000 -0.022 0.000 0.840 23 D CB -0.034 40.750 40.800 -0.026 0.000 0.947 23 D HN 0.278 8.649 8.370 0.001 0.000 0.452 24 Q N -1.858 117.923 119.800 -0.032 0.000 1.990 24 Q HA -0.249 3.970 4.340 -0.201 0.000 0.200 24 Q C 2.576 178.571 176.000 -0.007 0.000 0.980 24 Q CA 2.723 58.487 55.803 -0.066 0.000 0.832 24 Q CB -0.485 28.285 28.738 0.053 0.000 0.897 24 Q HN -0.565 7.692 8.270 -0.001 0.012 0.427 25 R N -0.833 119.747 120.500 0.133 0.000 2.096 25 R HA -0.408 4.191 4.340 0.431 0.000 0.235 25 R C 2.349 178.733 176.300 0.139 0.000 1.127 25 R CA 3.119 59.346 56.100 0.211 0.000 0.968 25 R CB -0.774 29.603 30.300 0.128 0.000 0.861 25 R HN -0.445 7.885 8.270 0.100 0.000 0.440 26 N N 0.300 119.036 118.700 0.060 0.000 2.120 26 N HA -0.341 4.450 4.740 0.085 0.000 0.188 26 N C 2.151 177.668 175.510 0.012 0.000 1.024 26 N CA 3.228 56.307 53.050 0.048 0.000 0.852 26 N CB -0.253 38.248 38.487 0.025 0.000 1.003 26 N HN 0.363 8.766 8.380 0.040 0.000 0.424 27 G N 0.269 109.015 108.800 -0.091 0.000 2.491 27 G HA2 -0.336 3.544 3.960 -0.134 0.000 0.218 27 G HA3 -0.336 3.410 3.960 -0.357 0.000 0.218 27 G C 1.575 176.365 174.900 -0.183 0.000 1.180 27 G CA 2.221 47.197 45.100 -0.206 0.000 0.774 27 G HN 0.094 8.142 8.290 -0.102 0.180 0.562 28 F N 1.610 121.580 119.950 0.033 0.000 2.171 28 F HA -0.248 4.298 4.527 0.031 0.000 0.300 28 F C 2.428 178.267 175.800 0.064 0.000 1.090 28 F CA 2.833 60.856 58.000 0.039 0.000 1.293 28 F CB -0.520 38.498 39.000 0.031 0.000 1.013 28 F HN -0.258 7.913 8.300 -0.214 0.000 0.486 29 I N 0.007 120.724 120.570 0.244 0.000 2.163 29 I HA -0.734 3.616 4.170 0.301 0.000 0.243 29 I C 1.741 177.950 176.117 0.152 0.000 1.085 29 I CA 4.671 66.117 61.300 0.243 0.000 1.347 29 I CB -0.479 37.688 38.000 0.279 0.000 1.044 29 I HN 0.288 8.544 8.210 0.215 0.082 0.408 30 Q N -1.174 118.682 119.800 0.094 0.000 2.124 30 Q HA -0.322 4.045 4.340 0.045 0.000 0.202 30 Q C 2.973 179.000 176.000 0.045 0.000 0.977 30 Q CA 2.831 58.663 55.803 0.048 0.000 0.850 30 Q CB -0.889 27.859 28.738 0.017 0.000 0.901 30 Q HN 0.140 8.458 8.270 0.081 0.000 0.429 31 S N 1.535 117.273 115.700 0.063 0.000 2.368 31 S HA -0.279 4.218 4.470 0.045 0.000 0.225 31 S C 2.155 176.804 174.600 0.081 0.000 1.030 31 S CA 4.084 62.330 58.200 0.076 0.000 0.999 31 S CB -0.300 62.976 63.200 0.126 0.000 0.844 31 S HN 0.019 8.291 8.310 0.068 0.078 0.459 32 L N 2.865 124.151 121.223 0.104 0.000 1.994 32 L HA -0.390 3.990 4.340 0.066 0.000 0.208 32 L C 1.446 178.332 176.870 0.026 0.000 1.071 32 L CA 3.032 57.917 54.840 0.074 0.000 0.745 32 L CB -0.144 41.980 42.059 0.108 0.000 0.892 32 L HN 0.108 8.337 8.230 0.140 0.085 0.431 33 K N -2.236 118.173 120.400 0.014 0.000 2.044 33 K HA -0.402 3.890 4.320 -0.047 0.000 0.210 33 K C 1.941 178.536 176.600 -0.009 0.000 1.049 33 K CA 3.237 59.513 56.287 -0.019 0.000 0.927 33 K CB -0.258 32.230 32.500 -0.021 0.000 0.713 33 K HN -0.251 8.022 8.250 0.039 0.000 0.443 34 D N -2.219 118.185 120.400 0.006 0.000 2.117 34 D HA -0.122 4.518 4.640 -0.001 0.000 0.198 34 D C 0.506 176.810 176.300 0.007 0.000 0.982 34 D CA 2.365 56.369 54.000 0.005 0.000 0.828 34 D CB 0.792 41.598 40.800 0.010 0.000 0.967 34 D HN -0.263 8.117 8.370 0.017 0.000 0.464 35 D N -2.299 118.110 120.400 0.015 0.000 2.517 35 D HA 0.388 5.034 4.640 0.009 0.000 0.301 35 D C -0.917 175.390 176.300 0.012 0.000 1.202 35 D CA -2.136 51.873 54.000 0.015 0.000 0.910 35 D CB -0.061 40.754 40.800 0.025 0.000 1.021 35 D HN -0.031 8.248 8.370 0.023 0.105 0.499 36 P HA -0.038 4.481 4.420 -0.008 -0.103 0.217 36 P C 1.273 178.571 177.300 -0.004 0.000 1.151 36 P CA 2.039 65.135 63.100 -0.007 0.000 0.828 36 P CB 0.596 32.286 31.700 -0.017 0.000 0.788 37 S N -3.426 112.274 115.700 -0.001 0.000 2.419 37 S HA -0.290 4.179 4.470 -0.002 0.000 0.233 37 S C 0.956 175.558 174.600 0.003 0.000 1.016 37 S CA 2.482 60.682 58.200 0.000 0.000 0.974 37 S CB -1.049 62.151 63.200 0.001 0.000 0.786 37 S HN 0.358 8.667 8.310 -0.000 0.000 0.492 38 Q N 0.166 119.971 119.800 0.008 0.000 2.217 38 Q HA 0.294 4.639 4.340 0.008 0.000 0.226 38 Q C 0.926 176.935 176.000 0.015 0.000 0.875 38 Q CA -1.562 54.249 55.803 0.013 0.000 0.974 38 Q CB -1.142 27.609 28.738 0.022 0.000 1.079 38 Q HN -0.531 7.592 8.270 0.010 0.153 0.463 39 S N 2.728 118.432 115.700 0.008 0.000 2.383 39 S HA -0.450 4.033 4.470 0.022 0.000 0.229 39 S C 0.994 175.590 174.600 -0.006 0.000 1.030 39 S CA 4.612 62.816 58.200 0.007 0.000 1.002 39 S CB -0.372 62.825 63.200 -0.005 0.000 0.829 39 S HN -0.488 7.742 8.310 0.003 0.082 0.467 40 A N 0.093 122.906 122.820 -0.011 0.000 1.877 40 A HA -0.436 3.868 4.320 -0.027 0.000 0.216 40 A C 1.397 178.966 177.584 -0.025 0.000 1.186 40 A CA 3.720 55.745 52.037 -0.020 0.000 0.620 40 A CB -0.654 18.337 19.000 -0.016 0.000 0.822 40 A HN 0.428 8.562 8.150 -0.008 0.011 0.443 41 N N -2.002 116.691 118.700 -0.011 0.000 2.058 41 N HA -0.275 4.455 4.740 -0.017 0.000 0.191 41 N C 2.047 177.545 175.510 -0.020 0.000 1.037 41 N CA 2.827 55.872 53.050 -0.008 0.000 0.848 41 N CB -0.229 38.265 38.487 0.012 0.000 1.021 41 N HN -0.537 7.841 8.380 -0.003 0.000 0.422 42 V N 1.002 120.920 119.914 0.006 0.000 2.282 42 V HA -0.401 3.924 4.120 0.082 -0.156 0.249 42 V C 2.200 178.204 176.094 -0.150 0.000 1.057 42 V CA 4.616 66.926 62.300 0.017 0.000 1.032 42 V CB -0.276 31.605 31.823 0.096 0.000 0.645 42 V HN 0.132 8.334 8.190 0.020 0.000 0.447 43 L N -0.222 120.936 121.223 -0.109 0.000 2.012 43 L HA -0.306 3.931 4.340 -0.172 0.000 0.210 43 L C 1.562 178.319 176.870 -0.188 0.000 1.073 43 L CA 3.115 57.869 54.840 -0.143 0.000 0.748 43 L CB -0.828 41.186 42.059 -0.075 0.000 0.891 43 L HN 0.218 8.416 8.230 -0.053 0.000 0.431 44 G N -2.010 106.709 108.800 -0.135 0.000 2.459 44 G HA2 -0.456 3.443 3.960 -0.101 0.000 0.217 44 G HA3 -0.456 3.455 3.960 -0.082 0.000 0.217 44 G C 1.126 175.923 174.900 -0.172 0.000 1.183 44 G CA 2.189 47.217 45.100 -0.119 0.000 0.776 44 G HN 0.071 8.235 8.290 -0.097 0.068 0.552 45 E N 2.395 122.466 120.200 -0.214 0.000 2.058 45 E HA -0.446 3.836 4.350 -0.113 0.000 0.194 45 E C 2.407 178.661 176.600 -0.576 0.000 0.997 45 E CA 2.907 59.154 56.400 -0.256 0.000 0.801 45 E CB -0.092 29.549 29.700 -0.098 0.000 0.746 45 E HN 0.025 8.281 8.360 -0.172 0.000 0.450 46 A N -1.048 121.130 122.820 -1.069 0.000 1.883 46 A HA -0.313 3.054 4.320 -1.588 0.000 0.217 46 A C 2.252 179.594 177.584 -0.404 0.000 1.186 46 A CA 3.222 54.588 52.037 -1.118 0.000 0.624 46 A CB -0.785 17.664 19.000 -0.917 0.000 0.822 46 A HN 0.155 7.740 8.150 -0.943 0.000 0.444 47 Q N -0.436 119.199 119.800 -0.276 0.000 2.079 47 Q HA -0.221 4.049 4.340 -0.117 0.000 0.200 47 Q C 2.266 178.205 176.000 -0.102 0.000 0.974 47 Q CA 2.502 58.218 55.803 -0.144 0.000 0.840 47 Q CB -0.268 28.403 28.738 -0.111 0.000 0.898 47 Q HN 0.185 8.273 8.270 -0.304 0.000 0.430 48 K N 0.264 120.599 120.400 -0.108 0.000 2.057 48 K HA -0.272 4.022 4.320 -0.043 0.000 0.207 48 K C 2.359 178.941 176.600 -0.029 0.000 1.049 48 K CA 2.507 58.759 56.287 -0.057 0.000 0.931 48 K CB -0.620 31.851 32.500 -0.048 0.000 0.714 48 K HN -0.215 7.946 8.250 -0.148 0.000 0.440 49 L N -0.599 120.608 121.223 -0.027 0.000 2.017 49 L HA -0.265 4.107 4.340 0.054 0.000 0.208 49 L C 1.778 178.667 176.870 0.032 0.000 1.073 49 L CA 3.451 58.318 54.840 0.045 0.000 0.745 49 L CB -0.253 41.902 42.059 0.160 0.000 0.894 49 L HN 0.188 8.363 8.230 -0.091 0.000 0.432 50 N N -1.886 116.816 118.700 0.004 0.000 2.069 50 N HA -0.436 4.319 4.740 0.025 0.000 0.191 50 N C 0.976 176.486 175.510 -0.001 0.000 1.031 50 N CA 3.566 56.618 53.050 0.004 0.000 0.852 50 N CB 0.098 38.574 38.487 -0.019 0.000 1.018 50 N HN -0.008 8.350 8.380 -0.036 0.000 0.423 51 D N -2.871 117.522 120.400 -0.012 0.000 2.084 51 D HA -0.227 4.408 4.640 -0.009 0.000 0.194 51 D C 3.144 179.444 176.300 -0.000 0.000 0.990 51 D CA 3.236 57.231 54.000 -0.009 0.000 0.826 51 D CB 0.494 41.284 40.800 -0.016 0.000 0.971 51 D HN -0.144 8.212 8.370 -0.024 0.000 0.453 52 S N 0.342 116.045 115.700 0.005 0.000 2.399 52 S HA -0.248 4.226 4.470 0.007 0.000 0.231 52 S C 1.783 176.391 174.600 0.014 0.000 1.022 52 S CA 3.085 61.291 58.200 0.011 0.000 0.983 52 S CB -0.150 63.060 63.200 0.017 0.000 0.803 52 S HN -0.096 8.216 8.310 0.003 0.000 0.480 53 Q N -0.397 119.414 119.800 0.018 0.000 2.322 53 Q HA 0.005 4.356 4.340 0.018 0.000 0.203 53 Q C -0.762 175.246 176.000 0.013 0.000 0.923 53 Q CA -0.489 55.326 55.803 0.019 0.000 0.949 53 Q CB -0.038 28.718 28.738 0.029 0.000 1.039 53 Q HN -0.416 7.853 8.270 0.021 0.013 0.496 54 A N 1.104 123.929 122.820 0.008 0.000 2.462 54 A HA 0.017 4.340 4.320 0.005 0.000 0.243 54 A C -0.533 177.054 177.584 0.004 0.000 1.076 54 A CA -1.221 50.818 52.037 0.005 0.000 0.773 54 A CB -0.181 18.820 19.000 0.001 0.000 1.010 54 A HN -0.610 7.353 8.150 0.007 0.191 0.493 55 P HA -0.120 4.303 4.420 0.004 0.000 0.217 55 P C -0.471 176.830 177.300 0.002 0.000 1.151 55 P CA 0.278 63.380 63.100 0.003 0.000 0.828 55 P CB 0.369 32.070 31.700 0.002 0.000 0.788 56 K N 0.000 120.400 120.400 0.001 0.000 0.000 56 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 56 K CA 0.000 56.287 56.287 0.000 0.000 0.000 56 K CB 0.000 32.500 32.500 0.001 0.000 0.000 56 K HN 0.000 8.250 8.250 0.000 0.000 0.000