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 1edk_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 4.343 4.320 0.039 0.000 0.244 1 A C 0.000 177.569 177.584 -0.026 0.000 1.274 1 A CA 0.000 52.042 52.037 0.009 0.000 0.836 1 A CB 0.000 19.022 19.000 0.036 0.000 0.831 2 Q N 0.891 120.625 119.800 -0.109 0.000 2.317 2 Q HA -0.268 4.019 4.340 -0.089 0.000 0.286 2 Q C -0.639 175.076 176.000 -0.475 0.000 1.198 2 Q CA 0.699 56.376 55.803 -0.210 0.000 0.973 2 Q CB -1.791 26.807 28.738 -0.232 0.000 1.207 2 Q HN 0.256 8.467 8.270 -0.097 0.000 0.416 3 H N -3.639 115.452 119.070 0.034 0.000 2.690 3 H HA -0.453 4.202 4.556 0.039 -0.075 0.309 3 H C -1.428 173.921 175.328 0.035 0.000 1.138 3 H CA 0.155 56.221 56.048 0.031 0.000 1.142 3 H CB -2.959 26.812 29.762 0.014 0.000 1.410 3 H HN 0.290 8.592 8.280 0.036 0.000 0.409 4 D N -0.331 120.093 120.400 0.039 0.000 2.345 4 D HA 0.013 4.687 4.640 0.057 0.000 0.247 4 D C 1.144 177.493 176.300 0.083 0.000 1.108 4 D CA -0.168 53.862 54.000 0.049 0.000 0.894 4 D CB 2.011 42.818 40.800 0.012 0.000 1.203 4 D HN -0.512 7.733 8.370 0.012 0.133 0.430 5 E N 5.744 125.986 120.200 0.069 0.000 2.051 5 E HA -0.406 3.979 4.350 0.059 0.000 0.192 5 E C 1.647 178.276 176.600 0.048 0.000 0.991 5 E CA 3.857 60.289 56.400 0.054 0.000 0.799 5 E CB -0.090 29.631 29.700 0.035 0.000 0.748 5 E HN 0.613 9.011 8.360 0.063 0.000 0.449 6 A N -1.294 121.548 122.820 0.036 0.000 1.902 6 A HA -0.220 4.112 4.320 0.020 0.000 0.217 6 A C 2.249 179.854 177.584 0.034 0.000 1.181 6 A CA 2.794 54.846 52.037 0.024 0.000 0.623 6 A CB -0.904 18.101 19.000 0.008 0.000 0.818 6 A HN -0.428 7.836 8.150 0.032 -0.096 0.443 7 Q N -0.487 119.348 119.800 0.059 0.000 1.993 7 Q HA -0.367 3.983 4.340 0.016 0.000 0.202 7 Q C 2.168 178.297 176.000 0.215 0.000 0.984 7 Q CA 3.006 58.867 55.803 0.098 0.000 0.837 7 Q CB -0.321 28.499 28.738 0.137 0.000 0.902 7 Q HN -0.236 8.383 8.270 0.055 -0.315 0.423 8 Q N -1.610 118.332 119.800 0.236 0.000 2.124 8 Q HA -0.388 4.219 4.340 0.446 0.000 0.202 8 Q C 2.248 178.401 176.000 0.254 0.000 0.977 8 Q CA 2.946 58.920 55.803 0.285 0.000 0.850 8 Q CB -0.671 28.173 28.738 0.177 0.000 0.901 8 Q HN 0.189 8.561 8.270 0.170 0.000 0.429 9 N N 0.879 119.671 118.700 0.152 0.000 2.104 9 N HA -0.351 4.485 4.740 0.160 0.000 0.190 9 N C 1.628 177.227 175.510 0.148 0.000 1.024 9 N CA 3.316 56.448 53.050 0.137 0.000 0.853 9 N CB 0.162 38.688 38.487 0.064 0.000 1.008 9 N HN -0.289 8.159 8.380 0.113 0.000 0.424 10 A N 0.492 123.345 122.820 0.054 0.000 1.865 10 A HA -0.337 3.957 4.320 -0.044 0.000 0.217 10 A C 1.931 179.487 177.584 -0.048 0.000 1.191 10 A CA 3.276 55.276 52.037 -0.061 0.000 0.623 10 A CB -0.638 18.244 19.000 -0.197 0.000 0.826 10 A HN -0.123 7.978 8.150 0.043 0.076 0.444 11 F N -1.893 118.101 119.950 0.073 0.000 2.069 11 F HA -0.496 4.062 4.527 0.052 0.000 0.298 11 F C 2.050 177.895 175.800 0.074 0.000 1.113 11 F CA 4.556 62.598 58.000 0.071 0.000 1.214 11 F CB -0.516 38.532 39.000 0.079 0.000 0.978 11 F HN -0.581 7.766 8.300 0.078 0.000 0.474 12 Y N -0.793 119.631 120.300 0.207 0.000 2.128 12 Y HA -0.617 4.003 4.550 0.116 0.000 0.284 12 Y C 1.948 177.890 175.900 0.070 0.000 1.154 12 Y CA 4.363 62.532 58.100 0.116 0.000 1.149 12 Y CB 0.059 38.570 38.460 0.085 0.000 0.976 12 Y HN 0.213 8.768 8.280 0.458 0.000 0.505 13 Q N -3.119 116.745 119.800 0.106 0.000 2.079 13 Q HA -0.300 4.013 4.340 -0.045 0.000 0.200 13 Q C 1.815 177.771 176.000 -0.074 0.000 0.974 13 Q CA 2.794 58.599 55.803 0.003 0.000 0.840 13 Q CB 0.151 28.924 28.738 0.058 0.000 0.898 13 Q HN -0.148 8.260 8.270 0.230 0.000 0.430 14 V N -1.909 117.977 119.914 -0.046 0.000 2.332 14 V HA -0.357 3.712 4.120 -0.087 0.000 0.248 14 V C 1.404 177.485 176.094 -0.021 0.000 1.055 14 V CA 3.138 65.414 62.300 -0.041 0.000 1.038 14 V CB 0.071 31.894 31.823 -0.001 0.000 0.651 14 V HN -0.297 7.886 8.190 -0.012 0.000 0.450 15 L N -2.703 118.494 121.223 -0.043 0.000 1.994 15 L HA -0.361 3.969 4.340 -0.018 0.000 0.208 15 L C 1.625 178.407 176.870 -0.146 0.000 1.071 15 L CA 2.848 57.640 54.840 -0.080 0.000 0.745 15 L CB -0.193 41.799 42.059 -0.112 0.000 0.892 15 L HN -0.381 7.832 8.230 -0.028 0.000 0.431 16 N N -1.142 117.394 118.700 -0.272 0.000 3.254 16 N HA -0.016 4.609 4.740 -0.191 0.000 0.308 16 N C -1.337 174.097 175.510 -0.125 0.000 1.281 16 N CA 0.716 53.616 53.050 -0.250 0.000 1.212 16 N CB -0.787 37.432 38.487 -0.446 0.000 1.478 16 N HN -0.184 7.971 8.380 -0.374 0.000 0.548 17 M N 0.645 120.198 119.600 -0.078 0.000 2.060 17 M HA 0.407 4.861 4.480 -0.043 0.000 0.275 17 M C -1.847 174.438 176.300 -0.023 0.000 0.919 17 M CA -2.519 52.754 55.300 -0.045 0.000 0.970 17 M CB 2.415 34.988 32.600 -0.045 0.000 1.670 17 M HN -0.260 7.914 8.290 -0.074 0.071 0.440 18 P HA 0.007 4.421 4.420 -0.011 0.000 0.229 18 P C -0.411 176.889 177.300 0.001 0.000 1.160 18 P CA 1.415 64.509 63.100 -0.009 0.000 0.777 18 P CB 0.343 32.038 31.700 -0.008 0.000 0.814 19 N N -3.155 115.547 118.700 0.003 0.000 2.424 19 N HA -0.019 4.727 4.740 0.010 0.000 0.178 19 N C -0.156 175.369 175.510 0.025 0.000 1.060 19 N CA 0.117 53.174 53.050 0.011 0.000 0.901 19 N CB 0.811 39.303 38.487 0.008 0.000 0.979 19 N HN -0.230 8.395 8.380 -0.002 -0.246 0.451 20 L N 0.176 121.419 121.223 0.034 0.000 2.397 20 L HA -0.139 4.427 4.340 0.077 -0.180 0.271 20 L C -0.414 176.483 176.870 0.044 0.000 1.148 20 L CA 0.174 55.052 54.840 0.063 0.000 0.825 20 L CB 0.361 42.478 42.059 0.097 0.000 1.117 20 L HN -0.767 7.439 8.230 0.022 0.036 0.456 21 N N 1.655 120.382 118.700 0.044 0.000 2.413 21 N HA 0.004 4.756 4.740 0.020 0.000 0.266 21 N C 0.759 176.286 175.510 0.028 0.000 1.238 21 N CA -1.068 51.998 53.050 0.026 0.000 0.972 21 N CB 0.792 39.289 38.487 0.016 0.000 1.210 21 N HN -0.299 8.407 8.380 0.054 -0.294 0.547 22 A N -0.670 122.160 122.820 0.016 0.000 1.865 22 A HA -0.350 3.983 4.320 0.021 0.000 0.217 22 A C 1.895 179.483 177.584 0.008 0.000 1.191 22 A CA 3.491 55.536 52.037 0.014 0.000 0.623 22 A CB -0.556 18.448 19.000 0.007 0.000 0.826 22 A HN 0.420 8.577 8.150 0.011 0.000 0.444 23 D N -0.900 119.496 120.400 -0.007 0.000 2.116 23 D HA -0.414 4.209 4.640 -0.028 0.000 0.193 23 D C 2.727 178.992 176.300 -0.059 0.000 0.998 23 D CA 4.124 58.107 54.000 -0.030 0.000 0.836 23 D CB -0.341 40.438 40.800 -0.034 0.000 0.951 23 D HN -0.081 8.326 8.370 -0.005 -0.040 0.449 24 Q N -0.804 118.969 119.800 -0.045 0.000 1.993 24 Q HA -0.385 3.814 4.340 -0.235 0.000 0.202 24 Q C 2.539 178.530 176.000 -0.015 0.000 0.984 24 Q CA 3.471 59.224 55.803 -0.082 0.000 0.837 24 Q CB 0.044 28.813 28.738 0.052 0.000 0.902 24 Q HN 0.007 8.622 8.270 -0.013 -0.354 0.423 25 R N -2.057 118.522 120.500 0.131 0.000 2.096 25 R HA -0.396 4.210 4.340 0.443 0.000 0.235 25 R C 2.212 178.600 176.300 0.146 0.000 1.127 25 R CA 3.412 59.643 56.100 0.219 0.000 0.968 25 R CB -0.573 29.811 30.300 0.140 0.000 0.861 25 R HN -0.180 8.147 8.270 0.096 0.000 0.440 26 N N 0.473 119.210 118.700 0.062 0.000 2.120 26 N HA -0.296 4.489 4.740 0.075 0.000 0.188 26 N C 2.252 177.770 175.510 0.013 0.000 1.024 26 N CA 3.783 56.860 53.050 0.044 0.000 0.852 26 N CB -0.209 38.288 38.487 0.017 0.000 1.003 26 N HN 0.259 8.663 8.380 0.040 0.000 0.424 27 G N 0.207 108.959 108.800 -0.081 0.000 2.491 27 G HA2 -0.323 3.566 3.960 -0.118 0.000 0.218 27 G HA3 -0.323 3.445 3.960 -0.320 0.000 0.218 27 G C 1.710 176.514 174.900 -0.160 0.000 1.180 27 G CA 2.296 47.286 45.100 -0.183 0.000 0.774 27 G HN 0.180 8.341 8.290 -0.096 0.071 0.562 28 F N 1.870 121.826 119.950 0.010 0.000 2.102 28 F HA -0.312 4.208 4.527 -0.011 0.000 0.298 28 F C 2.515 178.322 175.800 0.011 0.000 1.105 28 F CA 3.081 61.079 58.000 -0.002 0.000 1.239 28 F CB -0.539 38.453 39.000 -0.015 0.000 0.991 28 F HN -0.176 7.992 8.300 -0.220 0.000 0.474 29 I N -0.742 119.965 120.570 0.229 0.000 2.163 29 I HA -0.671 3.661 4.170 0.270 0.000 0.243 29 I C 2.077 178.329 176.117 0.225 0.000 1.085 29 I CA 4.406 65.858 61.300 0.253 0.000 1.347 29 I CB -0.402 37.753 38.000 0.258 0.000 1.044 29 I HN 0.304 8.648 8.210 0.223 0.000 0.408 30 Q N -1.058 118.822 119.800 0.134 0.000 2.061 30 Q HA -0.358 4.051 4.340 0.115 0.000 0.204 30 Q C 2.804 178.855 176.000 0.086 0.000 0.984 30 Q CA 2.996 58.857 55.803 0.096 0.000 0.846 30 Q CB -0.825 27.938 28.738 0.042 0.000 0.902 30 Q HN 0.216 8.546 8.270 0.100 0.000 0.421 31 S N 1.240 116.981 115.700 0.068 0.000 2.383 31 S HA -0.295 4.200 4.470 0.041 0.000 0.229 31 S C 2.458 177.090 174.600 0.054 0.000 1.030 31 S CA 3.979 62.214 58.200 0.058 0.000 1.002 31 S CB -0.401 62.843 63.200 0.073 0.000 0.829 31 S HN -0.168 8.178 8.310 0.059 0.000 0.467 32 L N 2.217 123.468 121.223 0.046 0.000 2.017 32 L HA -0.382 3.903 4.340 -0.092 0.000 0.208 32 L C 1.453 178.357 176.870 0.057 0.000 1.073 32 L CA 2.935 57.738 54.840 -0.062 0.000 0.745 32 L CB -0.103 41.763 42.059 -0.321 0.000 0.894 32 L HN 0.147 8.326 8.230 0.083 0.100 0.432 33 K N -1.822 118.705 120.400 0.213 0.000 2.057 33 K HA -0.356 4.168 4.320 0.341 0.000 0.207 33 K C 2.182 178.856 176.600 0.123 0.000 1.049 33 K CA 3.089 59.520 56.287 0.240 0.000 0.931 33 K CB -0.219 32.406 32.500 0.209 0.000 0.714 33 K HN -0.217 8.173 8.250 0.233 0.000 0.440 34 D N -1.769 118.682 120.400 0.084 0.000 2.097 34 D HA -0.093 4.577 4.640 0.050 0.000 0.195 34 D C 0.726 177.051 176.300 0.042 0.000 0.989 34 D CA 2.406 56.437 54.000 0.053 0.000 0.827 34 D CB 0.340 41.163 40.800 0.039 0.000 0.966 34 D HN -0.184 8.239 8.370 0.089 0.000 0.456 35 D N -2.542 117.879 120.400 0.035 0.000 2.441 35 D HA 0.442 5.093 4.640 0.019 0.000 0.287 35 D C -0.877 175.426 176.300 0.005 0.000 1.198 35 D CA -1.872 52.139 54.000 0.019 0.000 0.894 35 D CB 0.668 41.476 40.800 0.013 0.000 1.070 35 D HN -0.209 8.184 8.370 0.038 0.000 0.499 36 P HA -0.068 4.396 4.420 -0.027 -0.059 0.221 36 P C 1.399 178.693 177.300 -0.011 0.000 1.150 36 P CA 1.446 64.549 63.100 0.005 0.000 0.800 36 P CB 0.617 32.344 31.700 0.044 0.000 0.787 37 S N -0.842 114.856 115.700 -0.003 0.000 2.383 37 S HA -0.300 4.166 4.470 -0.006 0.000 0.229 37 S C 0.971 175.562 174.600 -0.016 0.000 1.030 37 S CA 2.452 60.648 58.200 -0.007 0.000 1.002 37 S CB -0.751 62.449 63.200 -0.001 0.000 0.829 37 S HN 0.384 8.671 8.310 0.005 0.025 0.467 38 Q N 0.731 120.520 119.800 -0.019 0.000 2.237 38 Q HA 0.282 4.608 4.340 -0.022 0.000 0.252 38 Q C 0.560 176.531 176.000 -0.049 0.000 0.877 38 Q CA -1.025 54.763 55.803 -0.024 0.000 1.011 38 Q CB -0.248 28.485 28.738 -0.008 0.000 1.118 38 Q HN -0.570 7.553 8.270 -0.014 0.138 0.458 39 S N 2.473 118.130 115.700 -0.071 0.000 2.353 39 S HA -0.443 3.925 4.470 -0.171 0.000 0.222 39 S C 1.126 175.661 174.600 -0.107 0.000 1.035 39 S CA 4.778 62.904 58.200 -0.124 0.000 1.025 39 S CB -0.310 62.812 63.200 -0.129 0.000 0.902 39 S HN -0.442 7.753 8.310 -0.056 0.081 0.440 40 A N -0.253 122.523 122.820 -0.073 0.000 1.908 40 A HA -0.470 3.808 4.320 -0.070 0.000 0.218 40 A C 1.347 178.891 177.584 -0.066 0.000 1.181 40 A CA 3.730 55.728 52.037 -0.064 0.000 0.627 40 A CB -0.724 18.250 19.000 -0.043 0.000 0.818 40 A HN 0.585 8.700 8.150 -0.059 0.000 0.445 41 N N -2.094 116.575 118.700 -0.052 0.000 2.058 41 N HA -0.276 4.440 4.740 -0.040 0.000 0.191 41 N C 2.020 177.497 175.510 -0.056 0.000 1.037 41 N CA 2.832 55.858 53.050 -0.041 0.000 0.848 41 N CB -0.240 38.237 38.487 -0.017 0.000 1.021 41 N HN -0.522 7.832 8.380 -0.045 0.000 0.422 42 V N 1.383 121.266 119.914 -0.052 0.000 2.332 42 V HA -0.417 3.881 4.120 0.033 -0.158 0.248 42 V C 2.118 178.088 176.094 -0.207 0.000 1.055 42 V CA 4.574 66.844 62.300 -0.050 0.000 1.038 42 V CB -0.193 31.622 31.823 -0.013 0.000 0.651 42 V HN -0.028 8.134 8.190 -0.048 0.000 0.450 43 L N -0.272 120.840 121.223 -0.186 0.000 1.989 43 L HA -0.419 3.778 4.340 -0.237 0.000 0.211 43 L C 1.765 178.502 176.870 -0.221 0.000 1.071 43 L CA 3.186 57.904 54.840 -0.203 0.000 0.749 43 L CB -0.639 41.338 42.059 -0.137 0.000 0.890 43 L HN 0.311 8.455 8.230 -0.145 0.000 0.431 44 G N -2.595 106.110 108.800 -0.159 0.000 2.446 44 G HA2 -0.469 3.422 3.960 -0.114 0.000 0.217 44 G HA3 -0.469 3.435 3.960 -0.094 0.000 0.217 44 G C 1.074 175.869 174.900 -0.174 0.000 1.168 44 G CA 2.102 47.123 45.100 -0.132 0.000 0.771 44 G HN 0.051 8.265 8.290 -0.126 0.000 0.551 45 E N 2.375 122.454 120.200 -0.202 0.000 2.051 45 E HA -0.433 3.862 4.350 -0.092 0.000 0.192 45 E C 2.375 178.667 176.600 -0.512 0.000 0.991 45 E CA 2.885 59.160 56.400 -0.208 0.000 0.799 45 E CB -0.097 29.585 29.700 -0.029 0.000 0.748 45 E HN 0.056 8.315 8.360 -0.169 0.000 0.449 46 A N -0.936 121.269 122.820 -1.025 0.000 1.877 46 A HA -0.306 2.936 4.320 -1.797 0.000 0.216 46 A C 2.231 179.542 177.584 -0.454 0.000 1.186 46 A CA 3.203 54.513 52.037 -1.211 0.000 0.620 46 A CB -0.798 17.554 19.000 -1.080 0.000 0.822 46 A HN 0.156 7.778 8.150 -0.880 0.000 0.443 47 Q N -0.704 118.914 119.800 -0.304 0.000 2.084 47 Q HA -0.278 3.980 4.340 -0.136 0.000 0.202 47 Q C 2.230 178.162 176.000 -0.113 0.000 0.978 47 Q CA 2.654 58.360 55.803 -0.161 0.000 0.844 47 Q CB -0.343 28.321 28.738 -0.123 0.000 0.898 47 Q HN 0.161 8.234 8.270 -0.330 0.000 0.426 48 K N 0.191 120.522 120.400 -0.115 0.000 2.026 48 K HA -0.261 4.032 4.320 -0.045 0.000 0.208 48 K C 2.354 178.937 176.600 -0.029 0.000 1.048 48 K CA 2.471 58.723 56.287 -0.058 0.000 0.929 48 K CB -0.624 31.849 32.500 -0.045 0.000 0.713 48 K HN -0.202 7.880 8.250 -0.157 0.074 0.439 49 L N -0.908 120.301 121.223 -0.023 0.000 2.056 49 L HA -0.244 4.130 4.340 0.058 0.000 0.207 49 L C 1.892 178.781 176.870 0.032 0.000 1.078 49 L CA 3.297 58.168 54.840 0.051 0.000 0.749 49 L CB -0.178 41.993 42.059 0.187 0.000 0.901 49 L HN 0.160 8.340 8.230 -0.083 0.000 0.433 50 N N -1.545 117.151 118.700 -0.006 0.000 2.043 50 N HA -0.400 4.349 4.740 0.015 0.000 0.193 50 N C 0.759 176.266 175.510 -0.006 0.000 1.037 50 N CA 3.623 56.669 53.050 -0.006 0.000 0.851 50 N CB 0.079 38.545 38.487 -0.035 0.000 1.027 50 N HN 0.004 8.352 8.380 -0.054 0.000 0.422 51 D N -2.334 118.056 120.400 -0.017 0.000 2.104 51 D HA -0.282 4.352 4.640 -0.011 0.000 0.194 51 D C 2.690 178.989 176.300 -0.002 0.000 0.994 51 D CA 3.267 57.261 54.000 -0.012 0.000 0.830 51 D CB 0.436 41.225 40.800 -0.018 0.000 0.959 51 D HN -0.157 8.088 8.370 -0.031 0.107 0.452 52 S N 0.520 116.222 115.700 0.003 0.000 2.399 52 S HA -0.225 4.248 4.470 0.006 0.000 0.231 52 S C 1.761 176.368 174.600 0.012 0.000 1.022 52 S CA 3.269 61.474 58.200 0.009 0.000 0.983 52 S CB -0.276 62.934 63.200 0.015 0.000 0.803 52 S HN 0.011 8.322 8.310 0.001 0.000 0.480 53 Q N -0.454 119.354 119.800 0.015 0.000 2.322 53 Q HA 0.002 4.351 4.340 0.015 0.000 0.203 53 Q C -0.823 175.183 176.000 0.010 0.000 0.923 53 Q CA -0.520 55.293 55.803 0.016 0.000 0.949 53 Q CB 0.009 28.761 28.738 0.024 0.000 1.039 53 Q HN -0.660 7.514 8.270 0.016 0.106 0.496 54 A N 1.436 124.260 122.820 0.006 0.000 2.492 54 A HA 0.046 4.368 4.320 0.003 0.000 0.254 54 A C -1.100 176.486 177.584 0.004 0.000 1.091 54 A CA -1.619 50.420 52.037 0.003 0.000 0.768 54 A CB -0.210 18.791 19.000 0.001 0.000 1.028 54 A HN -0.596 7.365 8.150 0.005 0.192 0.498 55 P HA -0.189 4.234 4.420 0.004 0.000 0.216 55 P C -0.594 176.708 177.300 0.003 0.000 1.157 55 P CA 1.150 64.252 63.100 0.004 0.000 0.880 55 P CB 0.374 32.076 31.700 0.003 0.000 0.791 56 K N 0.000 120.401 120.400 0.002 0.000 0.000 56 K HA 0.000 4.321 4.320 0.002 0.000 0.000 56 K CA 0.000 56.288 56.287 0.002 0.000 0.000 56 K CB 0.000 32.501 32.500 0.002 0.000 0.000 56 K HN 0.000 8.251 8.250 0.002 0.000 0.000