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 1edi_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 4.337 4.320 0.029 0.000 0.244 1 A C 0.000 177.553 177.584 -0.051 0.000 1.274 1 A CA 0.000 52.053 52.037 0.027 0.000 0.836 1 A CB 0.000 19.026 19.000 0.043 0.000 0.831 2 Q N 0.571 120.352 119.800 -0.032 0.000 2.181 2 Q HA -0.225 4.014 4.340 -0.168 0.000 0.205 2 Q C -0.674 175.099 176.000 -0.379 0.000 0.980 2 Q CA 1.492 57.243 55.803 -0.087 0.000 0.862 2 Q CB -0.066 28.738 28.738 0.110 0.000 0.905 2 Q HN 0.314 8.597 8.270 0.022 0.000 0.429 3 H N -4.009 115.069 119.070 0.014 0.000 2.990 3 H HA -0.065 4.498 4.556 0.012 0.000 0.241 3 H C -2.208 173.122 175.328 0.003 0.000 1.538 3 H CA -0.406 55.647 56.048 0.009 0.000 1.205 3 H CB 0.482 30.244 29.762 0.001 0.000 1.809 3 H HN -0.868 7.414 8.280 0.051 0.029 0.703 4 D N -0.512 119.984 120.400 0.159 0.000 2.705 4 D HA -0.256 4.410 4.640 0.043 0.000 0.240 4 D C 0.647 176.963 176.300 0.027 0.000 1.137 4 D CA 1.103 55.139 54.000 0.060 0.000 0.677 4 D CB -0.630 40.188 40.800 0.031 0.000 1.049 4 D HN 0.374 8.871 8.370 0.211 0.000 0.427 5 E N -0.300 119.924 120.200 0.039 0.000 2.072 5 E HA -0.368 4.005 4.350 0.038 0.000 0.191 5 E C 1.444 178.048 176.600 0.006 0.000 0.985 5 E CA 3.464 59.882 56.400 0.031 0.000 0.801 5 E CB 0.056 29.781 29.700 0.041 0.000 0.750 5 E HN 0.335 8.729 8.360 0.057 0.000 0.452 6 A N -0.571 122.251 122.820 0.003 0.000 1.908 6 A HA -0.217 4.102 4.320 -0.002 0.000 0.218 6 A C 2.029 179.595 177.584 -0.031 0.000 1.181 6 A CA 2.991 55.024 52.037 -0.008 0.000 0.627 6 A CB -0.892 18.107 19.000 -0.002 0.000 0.818 6 A HN 0.063 8.220 8.150 0.012 0.000 0.445 7 Q N -0.430 119.345 119.800 -0.040 0.000 1.993 7 Q HA -0.295 4.018 4.340 -0.045 0.000 0.202 7 Q C 2.268 178.196 176.000 -0.121 0.000 0.984 7 Q CA 3.024 58.789 55.803 -0.063 0.000 0.837 7 Q CB -0.521 28.180 28.738 -0.062 0.000 0.902 7 Q HN 0.248 8.503 8.270 -0.026 0.000 0.423 8 Q N -1.533 118.153 119.800 -0.189 0.000 2.119 8 Q HA -0.404 3.669 4.340 -0.445 0.000 0.201 8 Q C 2.331 177.919 176.000 -0.687 0.000 0.972 8 Q CA 2.869 58.390 55.803 -0.469 0.000 0.847 8 Q CB -0.454 28.057 28.738 -0.379 0.000 0.903 8 Q HN -0.046 8.151 8.270 -0.121 0.000 0.433 9 N N 0.899 119.447 118.700 -0.253 0.000 2.043 9 N HA -0.409 4.388 4.740 0.095 0.000 0.193 9 N C 1.620 177.105 175.510 -0.042 0.000 1.037 9 N CA 3.568 56.586 53.050 -0.053 0.000 0.851 9 N CB -0.023 38.480 38.487 0.027 0.000 1.027 9 N HN -0.073 8.224 8.380 -0.138 0.000 0.422 10 A N -0.404 122.392 122.820 -0.040 0.000 1.892 10 A HA -0.373 3.942 4.320 -0.009 0.000 0.218 10 A C 1.578 179.182 177.584 0.033 0.000 1.188 10 A CA 3.292 55.327 52.037 -0.005 0.000 0.631 10 A CB -0.688 18.313 19.000 0.002 0.000 0.822 10 A HN -0.063 8.057 8.150 -0.051 0.000 0.447 11 F N 0.379 120.232 119.950 -0.162 0.000 2.069 11 F HA -0.464 4.035 4.527 -0.046 0.000 0.298 11 F C 1.407 177.205 175.800 -0.003 0.000 1.113 11 F CA 3.752 61.680 58.000 -0.120 0.000 1.214 11 F CB 0.082 38.955 39.000 -0.211 0.000 0.978 11 F HN -0.594 7.734 8.300 0.047 0.000 0.474 12 Y N -2.831 117.420 120.300 -0.082 0.000 2.165 12 Y HA -0.466 3.872 4.550 -0.354 0.000 0.286 12 Y C 2.763 178.568 175.900 -0.158 0.000 1.155 12 Y CA 1.753 59.743 58.100 -0.182 0.000 1.164 12 Y CB -1.242 37.195 38.460 -0.039 0.000 0.978 12 Y HN 0.202 8.310 8.280 -0.287 0.000 0.513 13 Q N -2.204 117.632 119.800 0.060 0.000 2.020 13 Q HA -0.266 4.081 4.340 0.011 0.000 0.202 13 Q C 2.139 178.111 176.000 -0.047 0.000 0.982 13 Q CA 2.523 58.327 55.803 0.003 0.000 0.838 13 Q CB -0.339 28.397 28.738 -0.004 0.000 0.899 13 Q HN -0.053 8.262 8.270 0.074 0.000 0.423 14 V N -2.041 117.834 119.914 -0.064 0.000 2.324 14 V HA -0.375 3.696 4.120 -0.081 0.000 0.250 14 V C 1.733 177.785 176.094 -0.069 0.000 1.060 14 V CA 3.130 65.392 62.300 -0.063 0.000 1.042 14 V CB 0.035 31.855 31.823 -0.004 0.000 0.650 14 V HN -0.133 8.028 8.190 -0.048 0.000 0.450 15 L N -2.504 118.625 121.223 -0.156 0.000 1.994 15 L HA -0.378 3.891 4.340 -0.118 0.000 0.208 15 L C 1.584 178.405 176.870 -0.082 0.000 1.071 15 L CA 2.880 57.626 54.840 -0.157 0.000 0.745 15 L CB -0.243 41.648 42.059 -0.280 0.000 0.892 15 L HN -0.410 7.681 8.230 -0.231 0.000 0.431 16 N N -1.318 117.341 118.700 -0.069 0.000 3.254 16 N HA -0.008 4.706 4.740 -0.043 0.000 0.308 16 N C -1.338 174.152 175.510 -0.034 0.000 1.281 16 N CA 0.706 53.730 53.050 -0.045 0.000 1.212 16 N CB -0.813 37.651 38.487 -0.038 0.000 1.478 16 N HN -0.255 8.081 8.380 -0.075 0.000 0.548 17 M N 0.653 120.236 119.600 -0.029 0.000 1.996 17 M HA 0.404 4.870 4.480 -0.024 0.000 0.268 17 M C -1.984 174.312 176.300 -0.006 0.000 0.888 17 M CA -2.401 52.887 55.300 -0.021 0.000 0.939 17 M CB 2.107 34.690 32.600 -0.029 0.000 1.736 17 M HN -0.320 7.883 8.290 -0.027 0.071 0.407 18 P HA 0.059 4.478 4.420 -0.001 0.000 0.233 18 P C -0.570 176.733 177.300 0.006 0.000 1.167 18 P CA 1.135 64.233 63.100 -0.002 0.000 0.770 18 P CB 0.276 31.973 31.700 -0.006 0.000 0.837 19 N N -2.300 116.404 118.700 0.008 0.000 2.424 19 N HA -0.063 4.685 4.740 0.012 0.000 0.178 19 N C -0.149 175.378 175.510 0.028 0.000 1.060 19 N CA 0.075 53.133 53.050 0.014 0.000 0.901 19 N CB 0.672 39.165 38.487 0.010 0.000 0.979 19 N HN -0.230 8.377 8.380 0.003 -0.224 0.451 20 L N -1.002 120.244 121.223 0.040 0.000 2.476 20 L HA 0.070 4.609 4.340 0.080 -0.151 0.255 20 L C 0.518 177.418 176.870 0.049 0.000 1.218 20 L CA 0.226 55.107 54.840 0.068 0.000 0.819 20 L CB 0.662 42.784 42.059 0.104 0.000 1.119 20 L HN -0.719 7.492 8.230 0.030 0.036 0.485 21 N N 0.649 119.380 118.700 0.052 0.000 2.530 21 N HA 0.125 4.881 4.740 0.026 0.000 0.283 21 N C 0.307 175.838 175.510 0.035 0.000 1.238 21 N CA -1.186 51.884 53.050 0.033 0.000 0.971 21 N CB 0.381 38.881 38.487 0.022 0.000 1.195 21 N HN -0.186 8.496 8.380 0.067 -0.262 0.583 22 A N -1.108 121.725 122.820 0.022 0.000 1.845 22 A HA -0.329 4.007 4.320 0.026 0.000 0.215 22 A C 2.080 179.673 177.584 0.015 0.000 1.195 22 A CA 3.442 55.491 52.037 0.020 0.000 0.616 22 A CB -0.606 18.402 19.000 0.014 0.000 0.832 22 A HN 0.516 8.676 8.150 0.017 0.000 0.443 23 D N -0.824 119.576 120.400 -0.001 0.000 2.116 23 D HA -0.418 4.209 4.640 -0.022 0.000 0.193 23 D C 2.766 179.033 176.300 -0.055 0.000 0.998 23 D CA 4.098 58.083 54.000 -0.024 0.000 0.836 23 D CB -0.323 40.459 40.800 -0.030 0.000 0.951 23 D HN -0.073 8.334 8.370 0.001 -0.036 0.449 24 Q N -0.844 118.933 119.800 -0.039 0.000 1.967 24 Q HA -0.383 3.812 4.340 -0.241 0.000 0.202 24 Q C 2.480 178.488 176.000 0.013 0.000 0.985 24 Q CA 3.447 59.207 55.803 -0.072 0.000 0.839 24 Q CB 0.046 28.826 28.738 0.070 0.000 0.906 24 Q HN 0.086 8.720 8.270 -0.007 -0.369 0.423 25 R N -1.949 118.640 120.500 0.147 0.000 2.081 25 R HA -0.393 4.210 4.340 0.438 0.000 0.235 25 R C 2.242 178.635 176.300 0.155 0.000 1.131 25 R CA 3.407 59.642 56.100 0.223 0.000 0.960 25 R CB -0.539 29.839 30.300 0.130 0.000 0.856 25 R HN -0.252 8.082 8.270 0.108 0.000 0.436 26 N N -0.095 118.650 118.700 0.075 0.000 2.120 26 N HA -0.272 4.525 4.740 0.095 0.000 0.188 26 N C 2.057 177.586 175.510 0.032 0.000 1.024 26 N CA 3.838 56.925 53.050 0.062 0.000 0.852 26 N CB -0.090 38.419 38.487 0.036 0.000 1.003 26 N HN 0.205 8.616 8.380 0.051 0.000 0.424 27 G N 0.402 109.168 108.800 -0.057 0.000 2.491 27 G HA2 -0.308 3.591 3.960 -0.102 0.000 0.218 27 G HA3 -0.308 3.476 3.960 -0.293 0.000 0.218 27 G C 1.783 176.610 174.900 -0.123 0.000 1.180 27 G CA 2.265 47.270 45.100 -0.157 0.000 0.774 27 G HN 0.142 8.211 8.290 -0.073 0.178 0.562 28 F N 2.242 122.211 119.950 0.032 0.000 2.134 28 F HA -0.226 4.319 4.527 0.030 0.000 0.299 28 F C 2.277 178.113 175.800 0.061 0.000 1.097 28 F CA 2.743 60.766 58.000 0.037 0.000 1.264 28 F CB -0.484 38.533 39.000 0.029 0.000 1.001 28 F HN -0.089 8.140 8.300 -0.118 0.000 0.479 29 I N -0.457 120.267 120.570 0.257 0.000 2.163 29 I HA -0.654 3.694 4.170 0.297 0.000 0.243 29 I C 2.071 178.284 176.117 0.159 0.000 1.085 29 I CA 4.446 65.892 61.300 0.245 0.000 1.347 29 I CB -0.388 37.776 38.000 0.273 0.000 1.044 29 I HN 0.320 8.603 8.210 0.239 0.070 0.408 30 Q N -1.038 118.823 119.800 0.102 0.000 2.124 30 Q HA -0.319 4.051 4.340 0.049 0.000 0.202 30 Q C 2.948 178.978 176.000 0.049 0.000 0.977 30 Q CA 3.009 58.844 55.803 0.055 0.000 0.850 30 Q CB -0.774 27.979 28.738 0.025 0.000 0.901 30 Q HN 0.183 8.509 8.270 0.093 0.000 0.429 31 S N 1.763 117.503 115.700 0.067 0.000 2.368 31 S HA -0.291 4.205 4.470 0.044 0.000 0.225 31 S C 2.165 176.812 174.600 0.078 0.000 1.030 31 S CA 4.233 62.477 58.200 0.073 0.000 0.999 31 S CB -0.341 62.927 63.200 0.114 0.000 0.844 31 S HN 0.039 8.317 8.310 0.076 0.077 0.459 32 L N 2.679 123.964 121.223 0.103 0.000 2.017 32 L HA -0.373 4.007 4.340 0.067 0.000 0.208 32 L C 1.475 178.362 176.870 0.028 0.000 1.073 32 L CA 2.830 57.717 54.840 0.077 0.000 0.745 32 L CB -0.099 42.032 42.059 0.119 0.000 0.894 32 L HN 0.199 8.435 8.230 0.142 0.079 0.432 33 K N -1.908 118.504 120.400 0.019 0.000 2.032 33 K HA -0.372 3.916 4.320 -0.053 0.000 0.209 33 K C 1.966 178.559 176.600 -0.012 0.000 1.048 33 K CA 3.251 59.526 56.287 -0.019 0.000 0.927 33 K CB -0.318 32.172 32.500 -0.017 0.000 0.712 33 K HN -0.108 8.171 8.250 0.049 0.000 0.441 34 D N -2.518 117.885 120.400 0.004 0.000 2.097 34 D HA -0.124 4.513 4.640 -0.004 0.000 0.197 34 D C 0.546 176.847 176.300 0.002 0.000 0.984 34 D CA 2.485 56.486 54.000 0.002 0.000 0.826 34 D CB 0.883 41.687 40.800 0.008 0.000 0.973 34 D HN -0.242 8.138 8.370 0.016 0.000 0.460 35 D N -2.153 118.253 120.400 0.010 0.000 2.483 35 D HA 0.407 5.049 4.640 0.004 0.000 0.281 35 D C -0.949 175.355 176.300 0.007 0.000 1.174 35 D CA -2.103 51.903 54.000 0.010 0.000 0.938 35 D CB 0.043 40.855 40.800 0.020 0.000 1.002 35 D HN -0.059 8.217 8.370 0.020 0.106 0.501 36 P HA -0.073 4.544 4.420 -0.015 -0.206 0.218 36 P C 1.279 178.573 177.300 -0.010 0.000 1.149 36 P CA 1.851 64.942 63.100 -0.015 0.000 0.817 36 P CB 0.611 32.293 31.700 -0.029 0.000 0.785 37 S N -1.066 114.630 115.700 -0.006 0.000 2.387 37 S HA -0.336 4.129 4.470 -0.007 0.000 0.230 37 S C 1.068 175.669 174.600 0.002 0.000 1.035 37 S CA 3.055 61.252 58.200 -0.004 0.000 1.014 37 S CB -0.993 62.206 63.200 -0.003 0.000 0.836 37 S HN 0.477 8.766 8.310 -0.006 0.018 0.466 38 Q N 1.527 121.332 119.800 0.009 0.000 2.294 38 Q HA 0.188 4.535 4.340 0.012 0.000 0.256 38 Q C 0.373 176.384 176.000 0.018 0.000 0.907 38 Q CA -0.786 55.026 55.803 0.016 0.000 0.954 38 Q CB -1.024 27.729 28.738 0.026 0.000 1.102 38 Q HN -0.555 7.591 8.270 0.009 0.130 0.429 39 S N 2.513 118.218 115.700 0.009 0.000 2.353 39 S HA -0.423 4.057 4.470 0.016 0.000 0.222 39 S C 0.991 175.591 174.600 -0.000 0.000 1.035 39 S CA 4.447 62.651 58.200 0.006 0.000 1.025 39 S CB -0.325 62.873 63.200 -0.004 0.000 0.902 39 S HN -0.510 7.705 8.310 0.003 0.097 0.440 40 A N 0.009 122.827 122.820 -0.003 0.000 1.902 40 A HA -0.437 3.874 4.320 -0.015 0.000 0.217 40 A C 1.368 178.944 177.584 -0.013 0.000 1.181 40 A CA 3.753 55.785 52.037 -0.010 0.000 0.623 40 A CB -0.758 18.238 19.000 -0.006 0.000 0.818 40 A HN 0.482 8.631 8.150 -0.002 0.000 0.443 41 N N -1.929 116.770 118.700 -0.001 0.000 2.058 41 N HA -0.247 4.492 4.740 -0.002 0.000 0.191 41 N C 2.014 177.524 175.510 -0.001 0.000 1.037 41 N CA 2.477 55.530 53.050 0.005 0.000 0.848 41 N CB -0.560 37.939 38.487 0.021 0.000 1.021 41 N HN -0.499 7.884 8.380 0.005 0.000 0.422 42 V N 1.085 121.011 119.914 0.020 0.000 2.287 42 V HA -0.374 3.946 4.120 0.093 -0.144 0.248 42 V C 2.308 178.330 176.094 -0.119 0.000 1.053 42 V CA 4.470 66.787 62.300 0.028 0.000 1.027 42 V CB -0.254 31.625 31.823 0.094 0.000 0.646 42 V HN -0.039 8.168 8.190 0.029 0.000 0.447 43 L N -0.106 121.064 121.223 -0.088 0.000 2.012 43 L HA -0.309 3.938 4.340 -0.154 0.000 0.210 43 L C 1.671 178.446 176.870 -0.160 0.000 1.073 43 L CA 3.149 57.916 54.840 -0.122 0.000 0.748 43 L CB -0.882 41.140 42.059 -0.061 0.000 0.891 43 L HN 0.152 8.359 8.230 -0.039 0.000 0.431 44 G N -2.264 106.471 108.800 -0.109 0.000 2.459 44 G HA2 -0.439 3.471 3.960 -0.083 0.000 0.217 44 G HA3 -0.439 3.485 3.960 -0.060 0.000 0.217 44 G C 1.154 175.973 174.900 -0.134 0.000 1.183 44 G CA 2.128 47.172 45.100 -0.094 0.000 0.776 44 G HN 0.114 8.360 8.290 -0.074 0.000 0.552 45 E N 2.447 122.556 120.200 -0.151 0.000 2.058 45 E HA -0.442 3.876 4.350 -0.052 0.000 0.194 45 E C 2.409 178.744 176.600 -0.441 0.000 0.997 45 E CA 2.943 59.251 56.400 -0.153 0.000 0.801 45 E CB -0.092 29.624 29.700 0.028 0.000 0.746 45 E HN 0.032 8.324 8.360 -0.114 0.000 0.450 46 A N -1.096 121.159 122.820 -0.942 0.000 1.877 46 A HA -0.304 2.936 4.320 -1.800 0.000 0.216 46 A C 2.223 179.543 177.584 -0.441 0.000 1.186 46 A CA 3.193 54.518 52.037 -1.187 0.000 0.620 46 A CB -0.777 17.569 19.000 -1.089 0.000 0.822 46 A HN 0.195 7.868 8.150 -0.794 0.000 0.443 47 Q N -0.507 119.123 119.800 -0.284 0.000 2.084 47 Q HA -0.292 3.971 4.340 -0.128 0.000 0.202 47 Q C 2.195 178.135 176.000 -0.101 0.000 0.978 47 Q CA 2.707 58.421 55.803 -0.148 0.000 0.844 47 Q CB -0.418 28.255 28.738 -0.110 0.000 0.898 47 Q HN 0.116 8.205 8.270 -0.300 0.000 0.426 48 K N 0.041 120.382 120.400 -0.098 0.000 2.026 48 K HA -0.312 3.988 4.320 -0.034 0.000 0.208 48 K C 2.284 178.872 176.600 -0.020 0.000 1.048 48 K CA 3.373 59.633 56.287 -0.045 0.000 0.929 48 K CB -0.158 32.324 32.500 -0.030 0.000 0.713 48 K HN -0.232 7.938 8.250 -0.133 0.000 0.439 49 L N -1.126 120.089 121.223 -0.014 0.000 2.056 49 L HA -0.241 4.137 4.340 0.064 0.000 0.207 49 L C 2.028 178.920 176.870 0.037 0.000 1.078 49 L CA 3.143 58.017 54.840 0.056 0.000 0.749 49 L CB -0.115 42.056 42.059 0.187 0.000 0.901 49 L HN 0.075 8.263 8.230 -0.070 0.000 0.433 50 N N -1.648 117.051 118.700 -0.002 0.000 2.084 50 N HA -0.390 4.362 4.740 0.019 0.000 0.190 50 N C 0.778 176.286 175.510 -0.003 0.000 1.030 50 N CA 3.592 56.641 53.050 -0.002 0.000 0.849 50 N CB 0.113 38.581 38.487 -0.031 0.000 1.012 50 N HN 0.017 8.367 8.380 -0.050 0.000 0.423 51 D N -2.724 117.668 120.400 -0.013 0.000 2.097 51 D HA -0.210 4.425 4.640 -0.010 0.000 0.195 51 D C 3.185 179.485 176.300 0.000 0.000 0.989 51 D CA 3.211 57.205 54.000 -0.009 0.000 0.827 51 D CB 0.570 41.360 40.800 -0.015 0.000 0.966 51 D HN -0.125 8.123 8.370 -0.026 0.107 0.456 52 S N 0.330 116.034 115.700 0.006 0.000 2.399 52 S HA -0.225 4.250 4.470 0.008 0.000 0.231 52 S C 1.766 176.374 174.600 0.014 0.000 1.022 52 S CA 3.337 61.543 58.200 0.011 0.000 0.983 52 S CB -0.230 62.981 63.200 0.018 0.000 0.803 52 S HN 0.025 8.337 8.310 0.004 0.000 0.480 53 Q N -0.411 119.399 119.800 0.018 0.000 2.322 53 Q HA 0.010 4.361 4.340 0.018 0.000 0.203 53 Q C -0.779 175.228 176.000 0.012 0.000 0.923 53 Q CA -0.504 55.310 55.803 0.019 0.000 0.949 53 Q CB 0.003 28.758 28.738 0.028 0.000 1.039 53 Q HN -0.641 7.541 8.270 0.020 0.100 0.496 54 A N 1.351 124.176 122.820 0.008 0.000 2.477 54 A HA 0.004 4.327 4.320 0.004 0.000 0.246 54 A C -0.622 176.964 177.584 0.004 0.000 1.078 54 A CA -1.423 50.616 52.037 0.004 0.000 0.770 54 A CB -0.015 18.985 19.000 0.000 0.000 1.011 54 A HN -0.555 7.406 8.150 0.007 0.193 0.494 55 P HA -0.082 4.341 4.420 0.004 0.000 0.216 55 P C -0.502 176.799 177.300 0.002 0.000 1.153 55 P CA 0.392 63.494 63.100 0.003 0.000 0.844 55 P CB 0.318 32.020 31.700 0.002 0.000 0.787 56 K N 0.000 120.400 120.400 0.001 0.000 0.000 56 K HA 0.000 4.320 4.320 -0.001 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