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 1cgj_1_I DATA FIRST_RESID 1 DATA SEQUENCE DSLGREAKcY NELNGcTLEY RPVcGTDGDT YPNEcVLcFE NRKRQTSILI DATA SEQUENCE QKSGPc 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 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 1 D C 0.000 176.296 176.300 -0.006 0.000 2.045 1 D CA 0.000 53.996 54.000 -0.006 0.000 0.868 1 D CB 0.000 40.797 40.800 -0.004 0.000 0.688 2 S N -0.275 115.420 115.700 -0.007 0.000 2.998 2 S HA 0.885 5.355 4.470 -0.000 0.000 0.321 2 S C -0.911 173.683 174.600 -0.010 0.000 1.171 2 S CA -0.251 57.945 58.200 -0.008 0.000 0.882 2 S CB 1.999 65.196 63.200 -0.005 0.000 1.301 2 S HN 1.154 9.464 8.310 -0.000 0.000 0.629 3 L N -3.524 117.693 121.223 -0.010 0.000 4.256 3 L HA 0.575 4.914 4.340 -0.000 0.000 0.202 3 L C -1.012 175.849 176.870 -0.016 0.000 1.036 3 L CA 0.137 54.968 54.840 -0.014 0.000 0.991 3 L CB 0.019 42.067 42.059 -0.018 0.000 1.346 3 L HN 1.572 9.802 8.230 -0.000 0.000 0.347 4 G N 1.513 110.301 108.800 -0.019 0.000 2.334 4 G HA2 0.665 4.625 3.960 -0.000 0.000 0.290 4 G HA3 0.665 4.625 3.960 -0.000 0.000 0.290 4 G C -0.896 173.987 174.900 -0.028 0.000 1.310 4 G CA -0.015 45.072 45.100 -0.021 0.000 1.308 4 G HN 1.433 9.723 8.290 -0.000 0.000 0.612 5 R N 0.662 121.142 120.500 -0.034 0.000 1.124 5 R HA -0.145 4.194 4.340 -0.000 0.000 0.425 5 R C -0.781 175.486 176.300 -0.056 0.000 1.336 5 R CA 0.354 56.429 56.100 -0.042 0.000 0.984 5 R CB -0.501 29.776 30.300 -0.038 0.000 3.079 5 R HN 0.659 8.929 8.270 -0.000 0.000 0.509 6 E N 2.741 122.903 120.200 -0.063 0.000 2.259 6 E HA 0.507 4.857 4.350 -0.000 0.000 0.281 6 E C -0.452 176.092 176.600 -0.093 0.000 1.027 6 E CA 0.128 56.480 56.400 -0.079 0.000 0.838 6 E CB 1.075 30.732 29.700 -0.072 0.000 1.066 6 E HN 0.539 8.899 8.360 -0.000 0.000 0.401 7 A N 4.796 127.546 122.820 -0.116 0.000 2.320 7 A HA 0.254 4.574 4.320 -0.000 0.000 0.287 7 A C -0.463 177.036 177.584 -0.142 0.000 1.181 7 A CA -0.482 51.477 52.037 -0.130 0.000 0.831 7 A CB 0.400 19.309 19.000 -0.152 0.000 1.102 7 A HN 0.568 8.718 8.150 -0.000 0.000 0.513 8 K N 1.716 122.028 120.400 -0.147 0.000 2.201 8 K HA 0.444 4.764 4.320 -0.000 0.000 0.278 8 K C -0.680 175.784 176.600 -0.227 0.000 1.027 8 K CA -0.447 55.734 56.287 -0.177 0.000 0.909 8 K CB 1.187 33.576 32.500 -0.185 0.000 1.062 8 K HN 0.669 8.919 8.250 -0.000 0.000 0.465 9 c N 1.513 119.974 118.600 -0.231 0.000 2.451 9 c HA 0.442 5.012 4.570 -0.000 0.000 0.391 9 c C -0.562 173.363 174.090 -0.275 0.000 1.286 9 c CA -0.844 55.359 56.329 -0.210 0.000 1.935 9 c CB 0.133 42.525 42.510 -0.197 0.000 2.188 9 c HN 0.690 8.920 8.230 -0.000 0.000 0.523 10 Y N 0.924 121.279 120.300 0.091 0.000 2.369 10 Y HA 0.284 4.833 4.550 -0.000 0.000 0.337 10 Y C 0.991 176.943 175.900 0.088 0.000 0.961 10 Y CA -0.030 58.117 58.100 0.078 0.000 1.186 10 Y CB 0.221 38.731 38.460 0.084 0.000 1.139 10 Y HN 0.674 8.954 8.280 -0.000 0.000 0.494 11 N N 1.225 120.012 118.700 0.144 0.000 2.376 11 N HA -0.099 4.640 4.740 -0.000 0.000 0.177 11 N C 1.203 176.785 175.510 0.119 0.000 1.024 11 N CA 0.298 53.404 53.050 0.092 0.000 0.893 11 N CB 0.344 38.840 38.487 0.014 0.000 0.980 11 N HN 0.582 8.962 8.380 -0.000 0.000 0.439 12 E N 0.379 120.655 120.200 0.126 0.000 2.485 12 E HA -0.028 4.322 4.350 -0.000 0.000 0.194 12 E C -0.680 175.979 176.600 0.098 0.000 1.098 12 E CA 0.233 56.691 56.400 0.097 0.000 0.878 12 E CB 0.140 29.889 29.700 0.081 0.000 0.939 12 E HN 0.282 8.642 8.360 -0.000 0.000 0.503 13 L N -0.176 121.132 121.223 0.142 0.000 2.505 13 L HA 0.317 4.657 4.340 -0.000 0.000 0.259 13 L C -0.866 176.124 176.870 0.200 0.000 0.952 13 L CA -0.315 54.597 54.840 0.119 0.000 0.840 13 L CB 1.910 44.015 42.059 0.076 0.000 1.358 13 L HN -0.287 7.943 8.230 -0.000 0.000 0.409 14 N N 3.190 121.974 118.700 0.140 0.000 2.467 14 N HA 0.449 5.189 4.740 -0.000 0.000 0.278 14 N C -0.292 175.151 175.510 -0.112 0.000 1.306 14 N CA 0.295 53.470 53.050 0.208 0.000 0.905 14 N CB 1.662 40.272 38.487 0.204 0.000 1.236 14 N HN 0.821 9.201 8.380 -0.000 0.000 0.509 15 G N -0.603 108.107 108.800 -0.149 0.000 2.727 15 G HA2 0.548 4.508 3.960 -0.000 0.000 0.289 15 G HA3 0.548 4.508 3.960 -0.000 0.000 0.289 15 G C -1.100 173.717 174.900 -0.140 0.000 1.418 15 G CA -0.193 44.740 45.100 -0.277 0.000 0.818 15 G HN 0.185 8.475 8.290 -0.000 0.000 0.486 16 c N -0.734 117.809 118.600 -0.096 0.000 2.871 16 c HA 0.878 5.448 4.570 -0.000 0.000 0.351 16 c C 0.678 174.793 174.090 0.043 0.000 1.338 16 c CA -0.305 56.080 56.329 0.093 0.000 1.686 16 c CB 1.601 44.174 42.510 0.105 0.000 2.135 16 c HN 0.987 9.217 8.230 -0.000 0.000 0.476 17 T N 0.482 115.107 114.554 0.118 0.000 2.889 17 T HA 0.476 4.826 4.350 -0.000 0.000 0.291 17 T C -0.008 174.743 174.700 0.084 0.000 0.995 17 T CA -0.411 61.722 62.100 0.055 0.000 1.092 17 T CB 0.270 69.178 68.868 0.067 0.000 0.954 17 T HN 0.495 8.735 8.240 -0.000 0.000 0.506 18 L N 1.561 122.816 121.223 0.053 0.000 2.851 18 L HA 0.252 4.592 4.340 -0.000 0.000 0.237 18 L C 1.171 178.092 176.870 0.085 0.000 1.257 18 L CA -0.566 54.312 54.840 0.062 0.000 1.061 18 L CB -0.809 41.269 42.059 0.032 0.000 1.372 18 L HN 0.779 9.009 8.230 -0.000 0.000 0.493 19 E N -0.041 120.218 120.200 0.099 0.000 2.318 19 E HA 0.081 4.430 4.350 -0.000 0.000 0.265 19 E C -1.254 175.441 176.600 0.159 0.000 1.069 19 E CA -0.695 55.773 56.400 0.113 0.000 0.893 19 E CB 1.302 31.058 29.700 0.094 0.000 1.076 19 E HN 0.101 8.461 8.360 -0.000 0.000 0.414 20 Y N 1.636 121.957 120.300 0.036 0.000 2.417 20 Y HA 0.310 4.860 4.550 -0.000 0.000 0.336 20 Y C -0.651 175.271 175.900 0.037 0.000 0.961 20 Y CA -0.698 57.423 58.100 0.035 0.000 1.215 20 Y CB 0.744 39.218 38.460 0.024 0.000 1.120 20 Y HN 0.449 8.729 8.280 -0.000 0.000 0.499 21 R N 7.316 127.670 120.500 -0.242 0.000 2.687 21 R HA 0.241 4.580 4.340 -0.000 0.000 0.264 21 R C -2.977 173.170 176.300 -0.256 0.000 1.715 21 R CA -1.752 54.239 56.100 -0.182 0.000 1.633 21 R CB 0.855 31.125 30.300 -0.050 0.000 1.353 21 R HN 0.482 8.752 8.270 -0.000 0.000 0.653 22 P HA -0.033 4.387 4.420 -0.000 0.000 0.266 22 P C -0.034 177.193 177.300 -0.121 0.000 1.193 22 P CA 0.028 62.932 63.100 -0.326 0.000 0.770 22 P CB 0.782 32.240 31.700 -0.405 0.000 0.836 23 V N -0.013 119.881 119.914 -0.033 0.000 2.823 23 V HA 0.489 4.609 4.120 -0.000 0.000 0.312 23 V C -0.622 175.523 176.094 0.086 0.000 1.072 23 V CA -0.999 61.315 62.300 0.023 0.000 0.937 23 V CB 1.680 33.516 31.823 0.021 0.000 1.013 23 V HN 0.679 8.869 8.190 -0.000 0.000 0.430 24 c N 4.368 123.008 118.600 0.067 0.000 2.265 24 c HA 0.821 5.390 4.570 -0.000 0.000 0.332 24 c C 1.110 175.262 174.090 0.103 0.000 1.248 24 c CA 0.456 56.834 56.329 0.081 0.000 1.727 24 c CB -0.760 41.776 42.510 0.042 0.000 2.348 24 c HN 1.365 9.595 8.230 -0.000 0.000 0.519 25 G N 3.548 112.463 108.800 0.191 0.000 2.537 25 G HA2 0.377 4.337 3.960 -0.000 0.000 0.273 25 G HA3 0.377 4.337 3.960 -0.000 0.000 0.273 25 G C 0.987 175.930 174.900 0.072 0.000 1.189 25 G CA 0.406 45.578 45.100 0.121 0.000 0.881 25 G HN 0.944 9.234 8.290 -0.000 0.000 0.535 26 T N -2.008 112.561 114.554 0.026 0.000 3.139 26 T HA -0.102 4.247 4.350 -0.000 0.000 0.267 26 T C 1.270 175.990 174.700 0.033 0.000 1.164 26 T CA 1.446 63.558 62.100 0.020 0.000 1.075 26 T CB -0.129 68.739 68.868 -0.001 0.000 0.904 26 T HN 0.568 8.808 8.240 -0.000 0.000 0.540 27 D N 0.640 121.077 120.400 0.061 0.000 2.327 27 D HA 0.186 4.825 4.640 -0.000 0.000 0.205 27 D C 1.663 178.000 176.300 0.062 0.000 0.989 27 D CA 0.708 54.748 54.000 0.068 0.000 0.873 27 D CB -0.684 40.175 40.800 0.098 0.000 0.955 27 D HN 0.571 8.941 8.370 -0.000 0.000 0.515 28 G N 0.179 109.020 108.800 0.069 0.000 2.148 28 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.203 28 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.203 28 G C -0.687 174.236 174.900 0.039 0.000 0.993 28 G CA -0.049 45.078 45.100 0.045 0.000 0.661 28 G HN 0.386 8.676 8.290 -0.000 0.000 0.518 29 D N 0.433 120.882 120.400 0.082 0.000 2.340 29 D HA 0.659 5.299 4.640 -0.000 0.000 0.240 29 D C 0.302 176.579 176.300 -0.038 0.000 1.001 29 D CA 0.054 54.040 54.000 -0.024 0.000 0.888 29 D CB 1.351 42.113 40.800 -0.064 0.000 1.310 29 D HN 0.037 8.407 8.370 -0.000 0.000 0.474 30 T N 1.361 115.808 114.554 -0.178 0.000 2.856 30 T HA 0.390 4.739 4.350 -0.000 0.000 0.292 30 T C -0.612 173.834 174.700 -0.423 0.000 0.980 30 T CA -0.179 61.835 62.100 -0.144 0.000 1.091 30 T CB 0.203 69.025 68.868 -0.077 0.000 0.936 30 T HN 0.130 8.370 8.240 -0.000 0.000 0.503 31 Y N 2.424 122.703 120.300 -0.034 0.000 2.376 31 Y HA 0.333 4.883 4.550 -0.000 0.000 0.340 31 Y C -1.823 174.020 175.900 -0.095 0.000 0.965 31 Y CA -2.704 55.377 58.100 -0.032 0.000 1.078 31 Y CB 1.713 40.162 38.460 -0.017 0.000 1.193 31 Y HN 0.428 8.708 8.280 -0.000 0.000 0.452 32 P HA -0.127 4.293 4.420 -0.000 0.000 0.219 32 P C -0.557 176.657 177.300 -0.144 0.000 1.146 32 P CA 1.492 64.531 63.100 -0.102 0.000 0.808 32 P CB 0.331 32.093 31.700 0.104 0.000 0.779 33 N N -2.805 115.900 118.700 0.008 0.000 3.116 33 N HA 0.039 4.779 4.740 -0.000 0.000 0.244 33 N C 0.441 175.978 175.510 0.046 0.000 1.485 33 N CA -0.780 52.274 53.050 0.006 0.000 0.884 33 N CB 0.177 38.683 38.487 0.032 0.000 1.415 33 N HN -0.249 8.131 8.380 -0.000 0.000 0.524 34 E N -0.542 119.664 120.200 0.010 0.000 2.107 34 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 34 E C 1.397 177.986 176.600 -0.019 0.000 0.982 34 E CA 1.300 57.682 56.400 -0.030 0.000 0.809 34 E CB -0.143 29.520 29.700 -0.060 0.000 0.756 34 E HN 0.581 8.941 8.360 -0.000 0.000 0.459 35 c N -0.049 118.569 118.600 0.030 0.000 2.413 35 c HA -0.072 4.497 4.570 -0.000 0.000 0.277 35 c C 2.534 176.748 174.090 0.206 0.000 1.265 35 c CA 0.887 57.284 56.329 0.114 0.000 1.752 35 c CB -0.895 41.724 42.510 0.180 0.000 1.998 35 c HN 0.362 8.592 8.230 -0.000 0.000 0.489 36 V N 1.070 121.086 119.914 0.169 0.000 2.407 36 V HA -0.152 3.968 4.120 -0.000 0.000 0.248 36 V C 2.462 178.645 176.094 0.148 0.000 1.055 36 V CA 1.982 64.411 62.300 0.214 0.000 1.049 36 V CB -0.838 31.119 31.823 0.224 0.000 0.662 36 V HN 0.624 8.814 8.190 -0.000 0.000 0.455 37 L N 0.132 121.333 121.223 -0.037 0.000 2.083 37 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 37 L C 2.466 179.203 176.870 -0.221 0.000 1.083 37 L CA 2.276 56.862 54.840 -0.423 0.000 0.752 37 L CB -1.244 40.432 42.059 -0.637 0.000 0.899 37 L HN 0.512 8.742 8.230 -0.000 0.000 0.433 38 c N -0.847 117.681 118.600 -0.120 0.000 2.432 38 c HA -0.194 4.376 4.570 -0.000 0.000 0.277 38 c C 2.687 176.662 174.090 -0.191 0.000 1.249 38 c CA 0.689 56.915 56.329 -0.171 0.000 1.725 38 c CB -1.353 41.031 42.510 -0.210 0.000 2.028 38 c HN 0.550 8.780 8.230 -0.000 0.000 0.477 39 F N 1.248 121.179 119.950 -0.032 0.000 2.216 39 F HA -0.059 4.467 4.527 -0.000 0.000 0.300 39 F C 2.613 178.415 175.800 0.004 0.000 1.085 39 F CA 1.911 59.910 58.000 -0.001 0.000 1.326 39 F CB -0.382 38.634 39.000 0.026 0.000 1.027 39 F HN 0.287 8.587 8.300 -0.000 0.000 0.497 40 E N 0.113 120.404 120.200 0.152 0.000 2.028 40 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 40 E C 1.944 178.558 176.600 0.024 0.000 0.988 40 E CA 0.954 57.420 56.400 0.111 0.000 0.799 40 E CB -0.650 29.151 29.700 0.167 0.000 0.755 40 E HN 0.348 8.708 8.360 -0.000 0.000 0.447 41 N N 0.924 119.591 118.700 -0.055 0.000 2.205 41 N HA -0.132 4.608 4.740 -0.000 0.000 0.186 41 N C 1.815 177.286 175.510 -0.065 0.000 1.015 41 N CA 0.745 53.751 53.050 -0.073 0.000 0.862 41 N CB -0.200 38.214 38.487 -0.121 0.000 0.986 41 N HN 0.159 8.539 8.380 -0.000 0.000 0.429 42 R N 0.822 121.271 120.500 -0.085 0.000 2.055 42 R HA -0.035 4.305 4.340 -0.000 0.000 0.228 42 R C 2.180 178.468 176.300 -0.020 0.000 1.143 42 R CA 1.216 57.261 56.100 -0.092 0.000 0.945 42 R CB -0.194 29.989 30.300 -0.195 0.000 0.841 42 R HN 0.209 8.479 8.270 -0.000 0.000 0.429 43 K N 0.958 121.374 120.400 0.028 0.000 2.063 43 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 43 K C 1.880 178.501 176.600 0.035 0.000 1.048 43 K CA 1.559 57.879 56.287 0.055 0.000 0.928 43 K CB 0.056 32.615 32.500 0.099 0.000 0.713 43 K HN 0.073 8.323 8.250 -0.000 0.000 0.442 44 R N 0.129 120.647 120.500 0.029 0.000 2.246 44 R HA 0.072 4.412 4.340 -0.000 0.000 0.199 44 R C 0.233 176.537 176.300 0.007 0.000 0.984 44 R CA 0.284 56.399 56.100 0.024 0.000 1.015 44 R CB 0.104 30.423 30.300 0.032 0.000 0.930 44 R HN 0.313 8.583 8.270 -0.000 0.000 0.475 45 Q N 1.174 120.971 119.800 -0.005 0.000 2.460 45 Q HA -0.156 4.184 4.340 -0.000 0.000 0.311 45 Q C -0.768 175.222 176.000 -0.018 0.000 1.396 45 Q CA 0.952 56.746 55.803 -0.016 0.000 0.838 45 Q CB -1.110 27.623 28.738 -0.008 0.000 1.140 45 Q HN 0.504 8.774 8.270 -0.000 0.000 0.415 46 T N -4.370 110.169 114.554 -0.025 0.000 2.927 46 T HA 0.622 4.972 4.350 -0.000 0.000 0.286 46 T C 0.299 174.972 174.700 -0.045 0.000 1.040 46 T CA -0.277 61.808 62.100 -0.025 0.000 1.010 46 T CB 2.175 71.034 68.868 -0.014 0.000 1.177 46 T HN 0.018 8.258 8.240 -0.000 0.000 0.546 47 S N 0.698 116.372 115.700 -0.042 0.000 2.617 47 S HA 0.341 4.810 4.470 -0.000 0.000 0.237 47 S C -0.058 174.507 174.600 -0.059 0.000 1.142 47 S CA -0.758 57.410 58.200 -0.055 0.000 1.167 47 S CB -0.706 62.466 63.200 -0.046 0.000 1.068 47 S HN 0.584 8.894 8.310 -0.000 0.000 0.470 48 I N 3.112 123.637 120.570 -0.074 0.000 2.618 48 I HA 0.199 4.369 4.170 -0.000 0.000 0.284 48 I C 0.345 176.398 176.117 -0.106 0.000 1.146 48 I CA 0.220 61.470 61.300 -0.082 0.000 1.425 48 I CB 0.093 38.027 38.000 -0.109 0.000 1.383 48 I HN 0.319 8.529 8.210 -0.000 0.000 0.562 49 L N 6.231 127.410 121.223 -0.074 0.000 2.335 49 L HA 0.561 4.901 4.340 -0.000 0.000 0.268 49 L C 0.016 176.846 176.870 -0.067 0.000 1.016 49 L CA -0.887 53.909 54.840 -0.072 0.000 0.805 49 L CB 1.115 43.144 42.059 -0.050 0.000 1.311 49 L HN 0.324 8.554 8.230 -0.000 0.000 0.456 50 I N 0.597 121.131 120.570 -0.059 0.000 2.304 50 I HA 0.088 4.258 4.170 -0.000 0.000 0.291 50 I C 0.963 177.068 176.117 -0.019 0.000 1.018 50 I CA 0.120 61.397 61.300 -0.039 0.000 1.260 50 I CB 1.377 39.349 38.000 -0.046 0.000 1.390 50 I HN 0.715 8.925 8.210 -0.000 0.000 0.475 51 Q N 6.548 126.347 119.800 -0.002 0.000 2.020 51 Q HA -0.063 4.277 4.340 -0.000 0.000 0.198 51 Q C 0.312 176.312 176.000 -0.000 0.000 0.974 51 Q CA 1.364 57.168 55.803 0.002 0.000 0.829 51 Q CB 0.423 29.170 28.738 0.014 0.000 0.894 51 Q HN 0.676 8.946 8.270 -0.000 0.000 0.433 52 K N -0.496 119.906 120.400 0.004 0.000 2.551 52 K HA 0.302 4.622 4.320 -0.000 0.000 0.269 52 K C -0.959 175.641 176.600 0.000 0.000 0.949 52 K CA -0.522 55.765 56.287 0.001 0.000 0.849 52 K CB 1.697 34.200 32.500 0.005 0.000 1.411 52 K HN 0.073 8.323 8.250 -0.000 0.000 0.432 53 S N 0.847 116.544 115.700 -0.005 0.000 2.634 53 S HA 0.687 5.157 4.470 -0.000 0.000 0.261 53 S C 0.643 175.238 174.600 -0.008 0.000 1.271 53 S CA 0.645 58.839 58.200 -0.010 0.000 0.985 53 S CB 0.341 63.532 63.200 -0.014 0.000 0.968 53 S HN 1.585 9.895 8.310 -0.000 0.000 0.568 54 G N 0.763 109.551 108.800 -0.019 0.000 2.828 54 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.463 54 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.463 54 G C -3.253 171.639 174.900 -0.013 0.000 1.394 54 G CA -0.547 44.541 45.100 -0.019 0.000 0.862 54 G HN 0.796 9.086 8.290 -0.000 0.000 0.540 55 P HA 0.413 4.833 4.420 -0.000 0.000 0.272 55 P C 0.704 178.011 177.300 0.012 0.000 1.240 55 P CA -0.500 62.603 63.100 0.005 0.000 0.791 55 P CB 0.482 32.198 31.700 0.026 0.000 0.978 56 c N 0.000 118.608 118.600 0.013 0.000 0.000 56 c HA 0.000 4.570 4.570 -0.000 0.000 0.000 56 c CA 0.000 56.338 56.329 0.015 0.000 0.000 56 c CB 0.000 42.519 42.510 0.014 0.000 0.000 56 c HN 0.000 8.230 8.230 -0.000 0.000 0.000