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 1edl_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 4.260 4.320 -0.100 0.000 0.244 1 A C 0.000 177.665 177.584 0.135 0.000 1.274 1 A CA 0.000 52.150 52.037 0.189 0.000 0.836 1 A CB 0.000 19.130 19.000 0.217 0.000 0.831 2 Q N 1.785 121.686 119.800 0.169 0.000 3.004 2 Q HA -0.017 4.337 4.340 0.024 0.000 0.256 2 Q C -0.810 175.292 176.000 0.169 0.000 1.387 2 Q CA 0.210 56.072 55.803 0.097 0.000 0.962 2 Q CB -2.631 26.145 28.738 0.064 0.000 1.676 2 Q HN 0.259 8.625 8.270 0.161 0.000 0.568 3 H N 1.599 120.635 119.070 -0.057 0.000 3.150 3 H HA 0.197 4.732 4.556 -0.035 0.000 0.270 3 H C -1.223 174.067 175.328 -0.062 0.000 1.573 3 H CA -0.879 55.141 56.048 -0.047 0.000 1.195 3 H CB 0.424 30.165 29.762 -0.035 0.000 1.874 3 H HN 0.047 8.232 8.280 -0.074 0.050 0.691 4 D N 0.169 120.447 120.400 -0.203 0.000 2.885 4 D HA 0.030 4.543 4.640 -0.211 0.000 0.234 4 D C 0.193 176.204 176.300 -0.482 0.000 1.129 4 D CA 0.264 54.117 54.000 -0.246 0.000 0.991 4 D CB -2.481 38.286 40.800 -0.055 0.000 1.137 4 D HN 0.365 8.791 8.370 0.093 0.000 0.459 5 E N -1.397 118.286 120.200 -0.861 0.000 2.265 5 E HA -0.381 3.631 4.350 -0.798 -0.140 0.196 5 E C 0.501 176.915 176.600 -0.311 0.000 0.996 5 E CA 2.111 58.048 56.400 -0.771 0.000 0.832 5 E CB -0.570 28.599 29.700 -0.884 0.000 0.756 5 E HN -0.086 7.694 8.360 -0.833 0.080 0.491 6 A N -1.216 121.465 122.820 -0.231 0.000 1.986 6 A HA -0.259 4.007 4.320 -0.091 0.000 0.220 6 A C 2.754 180.317 177.584 -0.036 0.000 1.171 6 A CA 2.617 54.590 52.037 -0.107 0.000 0.640 6 A CB -1.119 17.827 19.000 -0.090 0.000 0.811 6 A HN 0.210 8.164 8.150 -0.271 0.034 0.451 7 Q N -2.845 116.938 119.800 -0.030 0.000 1.994 7 Q HA -0.216 4.148 4.340 0.039 0.000 0.198 7 Q C 1.801 177.873 176.000 0.120 0.000 0.976 7 Q CA 1.906 57.732 55.803 0.038 0.000 0.828 7 Q CB 0.081 28.839 28.738 0.034 0.000 0.894 7 Q HN -0.300 7.789 8.270 -0.084 0.131 0.432 8 Q N -2.759 117.135 119.800 0.157 0.000 2.297 8 Q HA 0.100 4.742 4.340 0.503 0.000 0.265 8 Q C 0.197 176.427 176.000 0.383 0.000 0.904 8 Q CA -1.027 54.986 55.803 0.349 0.000 0.969 8 Q CB -1.688 27.197 28.738 0.244 0.000 1.115 8 Q HN -0.378 7.942 8.270 0.084 0.000 0.433 9 N N 0.177 119.007 118.700 0.217 0.000 2.104 9 N HA -0.355 4.554 4.740 0.183 -0.059 0.190 9 N C 1.006 176.634 175.510 0.196 0.000 1.024 9 N CA 3.580 56.735 53.050 0.174 0.000 0.853 9 N CB -0.685 37.849 38.487 0.079 0.000 1.008 9 N HN -0.633 7.739 8.380 0.155 0.101 0.424 10 A N 0.242 123.119 122.820 0.096 0.000 1.865 10 A HA -0.296 4.012 4.320 -0.019 0.000 0.217 10 A C 2.002 179.562 177.584 -0.040 0.000 1.191 10 A CA 2.857 54.858 52.037 -0.060 0.000 0.623 10 A CB -0.864 17.976 19.000 -0.266 0.000 0.826 10 A HN 0.272 8.480 8.150 0.098 0.000 0.444 11 F N -2.146 117.870 119.950 0.111 0.000 2.095 11 F HA -0.452 4.126 4.527 0.085 0.000 0.298 11 F C 2.014 177.881 175.800 0.113 0.000 1.104 11 F CA 3.942 62.006 58.000 0.107 0.000 1.232 11 F CB -0.749 38.320 39.000 0.115 0.000 0.987 11 F HN -0.610 7.752 8.300 0.103 0.000 0.475 12 Y N -0.647 119.806 120.300 0.255 0.000 2.128 12 Y HA -0.598 4.047 4.550 0.158 0.000 0.284 12 Y C 1.913 177.868 175.900 0.091 0.000 1.154 12 Y CA 4.337 62.530 58.100 0.156 0.000 1.149 12 Y CB -0.038 38.504 38.460 0.137 0.000 0.976 12 Y HN -0.000 8.606 8.280 0.543 0.000 0.505 13 Q N -2.883 116.992 119.800 0.125 0.000 2.050 13 Q HA -0.320 4.019 4.340 -0.002 0.000 0.202 13 Q C 1.762 177.729 176.000 -0.055 0.000 0.980 13 Q CA 3.025 58.842 55.803 0.023 0.000 0.840 13 Q CB 0.068 28.843 28.738 0.060 0.000 0.898 13 Q HN -0.129 8.280 8.270 0.232 0.000 0.424 14 V N -2.266 117.633 119.914 -0.025 0.000 2.332 14 V HA -0.350 3.725 4.120 -0.074 0.000 0.248 14 V C 1.365 177.416 176.094 -0.073 0.000 1.055 14 V CA 2.979 65.252 62.300 -0.044 0.000 1.038 14 V CB 0.034 31.862 31.823 0.008 0.000 0.651 14 V HN -0.311 7.889 8.190 0.016 0.000 0.450 15 L N -2.741 118.434 121.223 -0.080 0.000 1.989 15 L HA -0.373 3.922 4.340 -0.075 0.000 0.211 15 L C 1.689 178.450 176.870 -0.182 0.000 1.071 15 L CA 2.802 57.568 54.840 -0.124 0.000 0.749 15 L CB -0.337 41.632 42.059 -0.151 0.000 0.890 15 L HN -0.374 7.829 8.230 -0.046 0.000 0.431 16 N N -1.250 117.283 118.700 -0.278 0.000 3.254 16 N HA -0.020 4.598 4.740 -0.203 0.000 0.308 16 N C -1.342 174.086 175.510 -0.136 0.000 1.281 16 N CA 0.659 53.563 53.050 -0.244 0.000 1.212 16 N CB -0.803 37.465 38.487 -0.366 0.000 1.478 16 N HN -0.244 7.924 8.380 -0.353 0.000 0.548 17 M N 0.508 120.040 119.600 -0.114 0.000 2.204 17 M HA 0.406 4.840 4.480 -0.078 0.000 0.293 17 M C -1.721 174.531 176.300 -0.081 0.000 0.994 17 M CA -2.578 52.666 55.300 -0.093 0.000 0.925 17 M CB 2.491 35.025 32.600 -0.110 0.000 1.577 17 M HN -0.287 7.862 8.290 -0.119 0.070 0.439 18 P HA 0.021 4.410 4.420 -0.051 0.000 0.220 18 P C -0.363 176.906 177.300 -0.052 0.000 1.152 18 P CA 1.609 64.678 63.100 -0.052 0.000 0.812 18 P CB 0.618 32.295 31.700 -0.039 0.000 0.792 19 N N -3.096 115.568 118.700 -0.060 0.000 2.424 19 N HA -0.012 4.701 4.740 -0.046 0.000 0.178 19 N C -0.005 175.462 175.510 -0.071 0.000 1.060 19 N CA 0.256 53.272 53.050 -0.057 0.000 0.901 19 N CB 0.926 39.380 38.487 -0.055 0.000 0.979 19 N HN -0.112 8.540 8.380 -0.064 -0.311 0.451 20 L N -0.083 121.084 121.223 -0.095 0.000 2.416 20 L HA -0.126 4.335 4.340 -0.120 -0.193 0.272 20 L C 0.043 176.868 176.870 -0.076 0.000 1.161 20 L CA 0.247 55.019 54.840 -0.113 0.000 0.845 20 L CB 0.007 41.970 42.059 -0.161 0.000 1.119 20 L HN -0.707 7.464 8.230 -0.097 0.000 0.464 21 N N 3.146 121.810 118.700 -0.060 0.000 2.413 21 N HA 0.019 4.739 4.740 -0.034 0.000 0.266 21 N C 0.524 176.017 175.510 -0.028 0.000 1.238 21 N CA -1.151 51.877 53.050 -0.036 0.000 0.972 21 N CB 0.629 39.103 38.487 -0.022 0.000 1.210 21 N HN -0.330 8.284 8.380 -0.067 -0.274 0.547 22 A N -0.912 121.901 122.820 -0.013 0.000 1.859 22 A HA -0.384 3.933 4.320 -0.005 0.000 0.217 22 A C 1.913 179.507 177.584 0.015 0.000 1.198 22 A CA 3.705 55.742 52.037 -0.001 0.000 0.629 22 A CB -0.575 18.426 19.000 0.002 0.000 0.830 22 A HN 0.389 8.532 8.150 -0.012 0.000 0.446 23 D N -1.890 118.522 120.400 0.021 0.000 2.116 23 D HA -0.380 4.286 4.640 0.044 0.000 0.193 23 D C 2.438 178.781 176.300 0.071 0.000 0.998 23 D CA 3.326 57.351 54.000 0.041 0.000 0.836 23 D CB -0.004 40.818 40.800 0.036 0.000 0.951 23 D HN 0.039 8.451 8.370 0.013 -0.034 0.449 24 Q N -1.028 118.801 119.800 0.049 0.000 1.967 24 Q HA -0.392 4.051 4.340 0.172 0.000 0.202 24 Q C 2.563 178.597 176.000 0.056 0.000 0.985 24 Q CA 3.488 59.323 55.803 0.053 0.000 0.839 24 Q CB 0.060 28.753 28.738 -0.075 0.000 0.906 24 Q HN -0.145 8.484 8.270 0.018 -0.348 0.423 25 R N -1.990 118.491 120.500 -0.031 0.000 2.091 25 R HA -0.424 3.861 4.340 -0.091 0.000 0.238 25 R C 2.281 178.635 176.300 0.089 0.000 1.136 25 R CA 3.460 59.547 56.100 -0.021 0.000 0.959 25 R CB -0.508 29.761 30.300 -0.052 0.000 0.856 25 R HN -0.000 8.240 8.270 -0.049 0.000 0.437 26 N N 0.602 119.352 118.700 0.082 0.000 2.120 26 N HA -0.286 4.512 4.740 0.097 0.000 0.188 26 N C 2.533 178.121 175.510 0.131 0.000 1.024 26 N CA 3.123 56.230 53.050 0.095 0.000 0.852 26 N CB -0.448 38.076 38.487 0.062 0.000 1.003 26 N HN 0.265 8.678 8.380 0.054 0.000 0.424 27 G N 0.487 109.381 108.800 0.157 0.000 2.446 27 G HA2 -0.317 3.701 3.960 0.096 0.000 0.217 27 G HA3 -0.317 3.807 3.960 0.184 -0.053 0.217 27 G C 1.508 176.514 174.900 0.178 0.000 1.168 27 G CA 2.095 47.290 45.100 0.159 0.000 0.771 27 G HN 0.001 8.277 8.290 0.150 0.103 0.551 28 F N 2.503 122.462 119.950 0.014 0.000 2.134 28 F HA -0.225 4.302 4.527 0.001 0.000 0.299 28 F C 2.302 178.114 175.800 0.021 0.000 1.097 28 F CA 2.880 60.884 58.000 0.006 0.000 1.264 28 F CB -0.311 38.684 39.000 -0.008 0.000 1.001 28 F HN -0.057 8.594 8.300 0.586 0.000 0.479 29 I N -0.594 120.119 120.570 0.238 0.000 2.163 29 I HA -0.662 3.644 4.170 0.228 0.000 0.243 29 I C 2.006 178.242 176.117 0.198 0.000 1.085 29 I CA 4.488 65.924 61.300 0.226 0.000 1.347 29 I CB -0.333 37.807 38.000 0.233 0.000 1.044 29 I HN 0.222 8.583 8.210 0.251 0.000 0.408 30 Q N -1.108 118.773 119.800 0.136 0.000 2.124 30 Q HA -0.331 4.074 4.340 0.108 0.000 0.202 30 Q C 2.976 179.013 176.000 0.061 0.000 0.977 30 Q CA 3.020 58.879 55.803 0.094 0.000 0.850 30 Q CB -0.803 27.972 28.738 0.063 0.000 0.901 30 Q HN 0.207 8.556 8.270 0.132 0.000 0.429 31 S N 1.579 117.291 115.700 0.020 0.000 2.368 31 S HA -0.295 4.153 4.470 -0.038 0.000 0.225 31 S C 2.163 176.758 174.600 -0.009 0.000 1.030 31 S CA 4.041 62.218 58.200 -0.039 0.000 0.999 31 S CB -0.489 62.616 63.200 -0.158 0.000 0.844 31 S HN -0.042 8.202 8.310 0.026 0.082 0.459 32 L N 2.631 123.868 121.223 0.024 0.000 2.017 32 L HA -0.357 3.960 4.340 -0.038 0.000 0.208 32 L C 1.482 178.431 176.870 0.132 0.000 1.073 32 L CA 2.867 57.715 54.840 0.013 0.000 0.745 32 L CB -0.148 41.845 42.059 -0.111 0.000 0.894 32 L HN 0.055 8.226 8.230 0.048 0.088 0.432 33 K N -2.100 118.443 120.400 0.237 0.000 2.032 33 K HA -0.385 4.111 4.320 0.292 0.000 0.209 33 K C 1.861 178.527 176.600 0.111 0.000 1.048 33 K CA 3.203 59.620 56.287 0.217 0.000 0.927 33 K CB -0.272 32.328 32.500 0.165 0.000 0.712 33 K HN -0.088 8.308 8.250 0.243 0.000 0.441 34 D N -2.021 118.421 120.400 0.070 0.000 2.117 34 D HA -0.179 4.482 4.640 0.035 0.000 0.197 34 D C 0.466 176.783 176.300 0.028 0.000 0.987 34 D CA 2.326 56.347 54.000 0.036 0.000 0.829 34 D CB 0.648 41.457 40.800 0.015 0.000 0.961 34 D HN -0.265 8.042 8.370 0.071 0.105 0.460 35 D N -2.037 118.377 120.400 0.023 0.000 2.412 35 D HA 0.421 5.069 4.640 0.014 0.000 0.276 35 D C -1.250 175.060 176.300 0.017 0.000 1.196 35 D CA -3.111 50.896 54.000 0.011 0.000 0.905 35 D CB 0.366 41.158 40.800 -0.013 0.000 1.081 35 D HN -0.301 8.006 8.370 0.025 0.078 0.502 36 P HA -0.137 4.430 4.420 0.076 -0.101 0.216 36 P C 0.878 178.188 177.300 0.017 0.000 1.153 36 P CA 1.622 64.756 63.100 0.056 0.000 0.858 36 P CB 0.664 32.412 31.700 0.080 0.000 0.789 37 S N -2.677 113.029 115.700 0.010 0.000 2.400 37 S HA -0.326 4.147 4.470 0.005 0.000 0.232 37 S C 1.207 175.798 174.600 -0.014 0.000 1.025 37 S CA 2.886 61.087 58.200 0.001 0.000 0.993 37 S CB -0.751 62.450 63.200 0.002 0.000 0.808 37 S HN -0.175 8.201 8.310 0.015 -0.057 0.478 38 Q N 1.191 120.977 119.800 -0.024 0.000 2.294 38 Q HA 0.220 4.542 4.340 -0.029 0.000 0.256 38 Q C 0.518 176.484 176.000 -0.056 0.000 0.907 38 Q CA -0.924 54.858 55.803 -0.036 0.000 0.954 38 Q CB -1.377 27.337 28.738 -0.040 0.000 1.102 38 Q HN -0.659 7.708 8.270 -0.019 -0.108 0.429 39 S N 2.566 118.225 115.700 -0.067 0.000 2.338 39 S HA -0.373 3.989 4.470 -0.180 0.000 0.218 39 S C 1.052 175.599 174.600 -0.088 0.000 1.032 39 S CA 3.917 62.046 58.200 -0.120 0.000 0.999 39 S CB -0.159 62.969 63.200 -0.120 0.000 0.905 39 S HN -0.655 7.525 8.310 -0.047 0.101 0.439 40 A N 0.135 122.924 122.820 -0.051 0.000 1.908 40 A HA -0.318 3.983 4.320 -0.032 0.000 0.218 40 A C 1.926 179.500 177.584 -0.017 0.000 1.181 40 A CA 3.261 55.280 52.037 -0.030 0.000 0.627 40 A CB -1.006 17.983 19.000 -0.018 0.000 0.818 40 A HN 0.579 8.703 8.150 -0.043 0.000 0.445 41 N N -2.384 116.306 118.700 -0.017 0.000 2.039 41 N HA -0.322 4.419 4.740 0.002 0.000 0.193 41 N C 1.820 177.339 175.510 0.015 0.000 1.044 41 N CA 3.132 56.178 53.050 -0.005 0.000 0.847 41 N CB -0.241 38.236 38.487 -0.018 0.000 1.030 41 N HN -0.253 8.112 8.380 -0.025 0.000 0.422 42 V N 0.530 120.445 119.914 0.001 0.000 2.332 42 V HA -0.459 3.701 4.120 0.066 0.000 0.248 42 V C 1.925 178.101 176.094 0.137 0.000 1.055 42 V CA 4.384 66.718 62.300 0.057 0.000 1.038 42 V CB -0.199 31.619 31.823 -0.009 0.000 0.651 42 V HN -0.104 8.068 8.190 -0.030 0.000 0.450 43 L N -0.034 121.210 121.223 0.035 0.000 2.012 43 L HA -0.315 4.036 4.340 0.019 0.000 0.210 43 L C 1.660 178.549 176.870 0.031 0.000 1.073 43 L CA 3.160 58.010 54.840 0.016 0.000 0.748 43 L CB -0.815 41.227 42.059 -0.028 0.000 0.891 43 L HN 0.200 8.421 8.230 -0.015 0.000 0.431 44 G N -2.178 106.641 108.800 0.032 0.000 2.446 44 G HA2 -0.401 3.568 3.960 0.015 0.000 0.217 44 G HA3 -0.401 3.575 3.960 0.026 0.000 0.217 44 G C 1.346 176.278 174.900 0.054 0.000 1.168 44 G CA 2.255 47.373 45.100 0.030 0.000 0.771 44 G HN 0.216 8.520 8.290 0.023 0.000 0.551 45 E N 1.741 122.010 120.200 0.115 0.000 2.153 45 E HA -0.311 4.115 4.350 0.127 0.000 0.194 45 E C 2.464 179.171 176.600 0.178 0.000 0.988 45 E CA 2.684 59.203 56.400 0.197 0.000 0.811 45 E CB -0.429 29.443 29.700 0.287 0.000 0.746 45 E HN 0.026 8.454 8.360 0.114 0.000 0.466 46 A N -0.197 122.683 122.820 0.100 0.000 1.873 46 A HA -0.262 3.577 4.320 -0.802 0.000 0.215 46 A C 2.272 179.742 177.584 -0.190 0.000 1.186 46 A CA 3.243 55.111 52.037 -0.281 0.000 0.616 46 A CB -0.848 18.042 19.000 -0.184 0.000 0.823 46 A HN 0.328 8.512 8.150 0.195 0.083 0.442 47 Q N -0.535 119.217 119.800 -0.079 0.000 2.124 47 Q HA -0.260 4.033 4.340 -0.078 0.000 0.202 47 Q C 2.207 178.175 176.000 -0.053 0.000 0.977 47 Q CA 2.581 58.347 55.803 -0.061 0.000 0.850 47 Q CB -0.337 28.383 28.738 -0.029 0.000 0.901 47 Q HN 0.026 8.276 8.270 -0.034 0.000 0.429 48 K N 0.307 120.689 120.400 -0.030 0.000 2.026 48 K HA -0.262 4.049 4.320 -0.015 0.000 0.208 48 K C 2.220 178.799 176.600 -0.036 0.000 1.048 48 K CA 2.477 58.755 56.287 -0.016 0.000 0.929 48 K CB -0.638 31.872 32.500 0.016 0.000 0.713 48 K HN -0.222 7.947 8.250 -0.011 0.074 0.439 49 L N -0.724 120.458 121.223 -0.069 0.000 2.046 49 L HA -0.241 4.070 4.340 -0.048 0.000 0.208 49 L C 2.047 178.847 176.870 -0.116 0.000 1.077 49 L CA 3.029 57.806 54.840 -0.105 0.000 0.747 49 L CB -0.352 41.569 42.059 -0.230 0.000 0.896 49 L HN 0.137 8.215 8.230 -0.075 0.107 0.432 50 N N -1.950 116.669 118.700 -0.134 0.000 2.058 50 N HA -0.328 4.346 4.740 -0.110 0.000 0.191 50 N C 1.757 177.228 175.510 -0.066 0.000 1.037 50 N CA 3.372 56.359 53.050 -0.105 0.000 0.848 50 N CB -0.066 38.356 38.487 -0.107 0.000 1.021 50 N HN -0.032 8.254 8.380 -0.157 0.000 0.422 51 D N -1.048 119.321 120.400 -0.052 0.000 2.104 51 D HA -0.211 4.410 4.640 -0.032 0.000 0.194 51 D C 2.555 178.838 176.300 -0.028 0.000 0.994 51 D CA 3.216 57.195 54.000 -0.034 0.000 0.830 51 D CB 0.348 41.133 40.800 -0.026 0.000 0.959 51 D HN -0.043 8.185 8.370 -0.058 0.107 0.452 52 S N -0.571 115.112 115.700 -0.027 0.000 2.399 52 S HA -0.260 4.202 4.470 -0.014 0.000 0.231 52 S C 1.069 175.656 174.600 -0.022 0.000 1.022 52 S CA 2.682 60.870 58.200 -0.019 0.000 0.983 52 S CB -0.050 63.142 63.200 -0.013 0.000 0.803 52 S HN -0.081 8.211 8.310 -0.031 0.000 0.480 53 Q N -0.696 119.085 119.800 -0.032 0.000 2.322 53 Q HA 0.027 4.353 4.340 -0.024 0.000 0.203 53 Q C -0.752 175.231 176.000 -0.029 0.000 0.923 53 Q CA -0.535 55.249 55.803 -0.031 0.000 0.949 53 Q CB -0.045 28.667 28.738 -0.042 0.000 1.039 53 Q HN -0.771 7.353 8.270 -0.042 0.120 0.496 54 A N 0.734 123.538 122.820 -0.027 0.000 2.492 54 A HA 0.034 4.339 4.320 -0.026 0.000 0.254 54 A C -1.341 176.233 177.584 -0.017 0.000 1.091 54 A CA -1.637 50.386 52.037 -0.023 0.000 0.768 54 A CB -0.196 18.791 19.000 -0.021 0.000 1.028 54 A HN -0.584 7.358 8.150 -0.026 0.192 0.498 55 P HA -0.205 4.207 4.420 -0.012 0.000 0.215 55 P C -0.583 176.711 177.300 -0.010 0.000 1.157 55 P CA 0.404 63.497 63.100 -0.013 0.000 0.874 55 P CB 0.007 31.700 31.700 -0.012 0.000 0.790 56 K N 0.000 120.394 120.400 -0.010 0.000 0.000 56 K HA 0.000 4.315 4.320 -0.008 0.000 0.000 56 K CA 0.000 56.282 56.287 -0.008 0.000 0.000 56 K CB 0.000 32.495 32.500 -0.008 0.000 0.000 56 K HN 0.000 8.243 8.250 -0.012 0.000 0.000