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 1m8c_1_A DATA FIRST_RESID 1 DATA SEQUENCE LAAVSVDcSE YPKDAcTLEY RPLcGSDNKT YGNKcNFcNA VVESNGTLTL DATA SEQUENCE SHFGKc 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 L HA 0.000 4.350 4.340 0.017 0.000 0.249 1 L C 0.000 176.886 176.870 0.026 0.000 1.165 1 L CA 0.000 54.852 54.840 0.019 0.000 0.813 1 L CB 0.000 42.070 42.059 0.018 0.000 0.961 2 A N 2.214 125.052 122.820 0.029 0.000 2.880 2 A HA 0.505 4.851 4.320 0.043 0.000 0.328 2 A C -1.333 176.275 177.584 0.041 0.000 1.440 2 A CA 0.019 52.079 52.037 0.038 0.000 1.068 2 A CB -1.088 17.933 19.000 0.035 0.000 1.163 2 A HN 0.512 8.677 8.150 0.025 0.000 0.510 3 A N 1.426 124.272 122.820 0.044 0.000 2.534 3 A HA 0.071 4.419 4.320 0.047 0.000 0.300 3 A C -1.924 175.683 177.584 0.039 0.000 1.054 3 A CA 0.604 52.666 52.037 0.041 0.000 0.858 3 A CB 1.101 20.119 19.000 0.030 0.000 1.333 3 A HN -0.037 8.140 8.150 0.046 0.000 0.391 4 V N 2.362 122.298 119.914 0.037 0.000 3.019 4 V HA 0.337 4.473 4.120 0.026 0.000 0.317 4 V C -0.445 175.626 176.094 -0.038 0.000 1.094 4 V CA -1.510 60.800 62.300 0.017 0.000 1.000 4 V CB 2.439 34.292 31.823 0.050 0.000 1.060 4 V HN 0.317 8.532 8.190 0.042 0.000 0.443 5 S N 2.643 118.294 115.700 -0.081 0.000 2.592 5 S HA 0.269 4.643 4.470 -0.159 0.000 0.275 5 S C -1.262 173.225 174.600 -0.188 0.000 1.169 5 S CA -0.635 57.489 58.200 -0.126 0.000 0.958 5 S CB 1.178 64.344 63.200 -0.056 0.000 1.095 5 S HN -0.127 8.145 8.310 -0.062 0.000 0.471 6 V N 1.899 121.611 119.914 -0.337 0.000 2.333 6 V HA 0.268 4.235 4.120 -0.255 0.000 0.274 6 V C -0.862 175.122 176.094 -0.183 0.000 1.028 6 V CA -0.718 61.369 62.300 -0.355 0.000 0.851 6 V CB 0.462 31.857 31.823 -0.714 0.000 1.000 6 V HN 0.007 7.943 8.190 -0.424 0.000 0.456 7 D N 4.708 125.071 120.400 -0.061 0.000 2.304 7 D HA 0.042 4.669 4.640 -0.022 0.000 0.250 7 D C -1.074 175.260 176.300 0.056 0.000 1.107 7 D CA -0.406 53.595 54.000 0.002 0.000 0.885 7 D CB 1.686 42.503 40.800 0.029 0.000 1.192 7 D HN 0.085 8.439 8.370 -0.027 0.000 0.436 8 c N 3.934 122.553 118.600 0.031 0.000 2.525 8 c HA 0.208 4.946 4.570 0.093 -0.112 0.313 8 c C 0.480 174.592 174.090 0.036 0.000 1.311 8 c CA -1.026 55.333 56.329 0.049 0.000 1.725 8 c CB -1.901 40.622 42.510 0.022 0.000 1.926 8 c HN 0.643 8.879 8.230 0.011 0.000 0.595 9 S N 1.122 116.838 115.700 0.026 0.000 2.456 9 S HA -0.020 4.444 4.470 -0.011 0.000 0.224 9 S C 0.779 175.344 174.600 -0.057 0.000 1.035 9 S CA 2.182 60.376 58.200 -0.011 0.000 0.940 9 S CB 0.398 63.590 63.200 -0.013 0.000 0.799 9 S HN -0.247 8.179 8.310 0.041 -0.091 0.508 10 E N -0.737 119.411 120.200 -0.087 0.000 2.307 10 E HA -0.018 4.178 4.350 -0.256 0.000 0.195 10 E C -0.517 175.777 176.600 -0.511 0.000 0.975 10 E CA 1.327 57.528 56.400 -0.330 0.000 0.878 10 E CB 1.664 31.084 29.700 -0.466 0.000 0.845 10 E HN -0.426 8.178 8.360 0.011 -0.237 0.488 11 Y N -0.534 119.745 120.300 -0.034 0.000 2.805 11 Y HA 0.326 4.860 4.550 -0.027 0.000 0.339 11 Y C -2.278 173.601 175.900 -0.035 0.000 1.012 11 Y CA -3.335 54.744 58.100 -0.035 0.000 1.262 11 Y CB 0.140 38.572 38.460 -0.047 0.000 1.100 11 Y HN -0.705 7.675 8.280 0.167 0.000 0.559 12 P HA 0.203 4.643 4.420 0.034 0.000 0.276 12 P C 0.693 178.016 177.300 0.038 0.000 1.244 12 P CA -1.191 61.929 63.100 0.034 0.000 0.801 12 P CB 1.271 32.974 31.700 0.005 0.000 1.006 13 K N 0.629 121.042 120.400 0.022 0.000 2.360 13 K HA -0.357 3.972 4.320 0.014 0.000 0.201 13 K C -0.328 176.280 176.600 0.014 0.000 1.046 13 K CA 2.196 58.492 56.287 0.015 0.000 0.940 13 K CB -0.694 31.811 32.500 0.008 0.000 0.748 13 K HN 0.447 8.707 8.250 0.017 0.000 0.465 14 D N -4.835 115.574 120.400 0.014 0.000 2.319 14 D HA -0.030 4.617 4.640 0.010 0.000 0.230 14 D C -1.032 175.278 176.300 0.016 0.000 1.094 14 D CA 0.574 54.581 54.000 0.011 0.000 0.856 14 D CB -0.582 40.222 40.800 0.006 0.000 0.915 14 D HN -0.193 8.136 8.370 0.013 0.049 0.517 15 A N 0.081 122.917 122.820 0.027 0.000 3.030 15 A HA 0.288 4.627 4.320 0.031 0.000 0.335 15 A C -2.331 175.285 177.584 0.053 0.000 1.089 15 A CA -0.161 51.901 52.037 0.041 0.000 0.807 15 A CB 0.513 19.540 19.000 0.045 0.000 1.099 15 A HN 0.035 8.004 8.150 0.031 0.199 0.474 16 c N 0.024 118.643 118.600 0.031 0.000 2.892 16 c HA 0.385 4.967 4.570 0.021 0.000 0.360 16 c C -0.503 173.599 174.090 0.019 0.000 1.054 16 c CA -1.753 54.584 56.329 0.013 0.000 1.326 16 c CB -0.929 41.570 42.510 -0.019 0.000 1.806 16 c HN -0.136 8.110 8.230 0.026 0.000 0.490 17 T N -0.275 114.301 114.554 0.037 0.000 2.512 17 T HA 0.220 4.601 4.350 0.052 0.000 0.211 17 T C -0.303 174.448 174.700 0.085 0.000 0.767 17 T CA -1.194 60.938 62.100 0.054 0.000 1.287 17 T CB 1.154 70.051 68.868 0.047 0.000 1.656 17 T HN -0.542 7.724 8.240 0.043 0.000 0.479 18 L N -0.918 120.356 121.223 0.084 0.000 2.151 18 L HA -0.257 4.153 4.340 0.116 0.000 0.215 18 L C -0.221 176.727 176.870 0.130 0.000 1.084 18 L CA 1.907 56.808 54.840 0.101 0.000 0.764 18 L CB 0.149 42.251 42.059 0.070 0.000 0.891 18 L HN 0.064 8.334 8.230 0.066 0.000 0.435 19 E N -1.870 118.393 120.200 0.104 0.000 2.059 19 E HA -0.213 4.204 4.350 0.113 0.000 0.262 19 E C -1.400 175.269 176.600 0.116 0.000 1.230 19 E CA 0.536 56.999 56.400 0.104 0.000 0.951 19 E CB -0.553 29.195 29.700 0.081 0.000 1.038 19 E HN -0.540 7.845 8.360 0.083 0.024 0.425 20 Y N 4.968 125.289 120.300 0.036 0.000 2.341 20 Y HA 0.025 4.687 4.550 0.036 -0.091 0.338 20 Y C -0.936 174.990 175.900 0.043 0.000 0.965 20 Y CA -0.837 57.285 58.100 0.037 0.000 1.108 20 Y CB 2.867 41.348 38.460 0.035 0.000 1.180 20 Y HN -0.436 7.995 8.280 0.252 0.000 0.458 21 R N 5.667 126.262 120.500 0.158 0.000 2.518 21 R HA 0.440 4.939 4.340 0.265 0.000 0.296 21 R C -2.839 173.555 176.300 0.157 0.000 1.080 21 R CA -3.153 53.059 56.100 0.186 0.000 0.922 21 R CB 2.792 33.156 30.300 0.106 0.000 1.184 21 R HN 0.611 8.814 8.270 -0.134 -0.013 0.445 22 P HA 0.390 5.168 4.420 0.203 -0.237 0.275 22 P C -1.643 175.745 177.300 0.147 0.000 1.227 22 P CA -0.956 62.270 63.100 0.211 0.000 0.781 22 P CB 0.651 32.482 31.700 0.219 0.000 0.906 23 L N -0.544 120.763 121.223 0.141 0.000 2.403 23 L HA 0.292 4.711 4.340 -0.033 -0.099 0.253 23 L C -1.501 175.410 176.870 0.068 0.000 1.045 23 L CA -1.107 53.790 54.840 0.095 0.000 0.845 23 L CB 4.624 46.757 42.059 0.123 0.000 1.447 23 L HN -0.040 8.189 8.230 0.185 0.112 0.411 24 c N 0.298 118.849 118.600 -0.082 0.000 2.482 24 c HA 0.978 5.598 4.570 -0.319 -0.242 0.317 24 c C -0.042 174.059 174.090 0.019 0.000 1.197 24 c CA -2.261 53.901 56.329 -0.279 0.000 1.432 24 c CB 2.289 44.285 42.510 -0.858 0.000 2.062 24 c HN 0.845 8.999 8.230 -0.126 0.000 0.471 25 G N 4.605 113.377 108.800 -0.046 0.000 2.477 25 G HA2 0.452 4.737 3.960 0.294 0.000 0.304 25 G HA3 0.452 4.552 3.960 0.008 -0.135 0.304 25 G C -0.123 174.795 174.900 0.030 0.000 1.175 25 G CA -1.295 43.861 45.100 0.094 0.000 0.907 25 G HN 0.592 8.616 8.290 -0.381 0.038 0.509 26 S N 1.502 117.247 115.700 0.075 0.000 2.440 26 S HA -0.184 4.335 4.470 0.081 0.000 0.238 26 S C 0.746 175.356 174.600 0.018 0.000 1.010 26 S CA 2.440 60.677 58.200 0.061 0.000 0.972 26 S CB -0.074 63.167 63.200 0.069 0.000 0.774 26 S HN 0.592 8.849 8.310 0.114 0.121 0.501 27 D N -0.465 119.924 120.400 -0.019 0.000 2.340 27 D HA -0.015 4.613 4.640 -0.021 0.000 0.220 27 D C -0.057 176.201 176.300 -0.069 0.000 1.039 27 D CA -0.515 53.460 54.000 -0.042 0.000 0.866 27 D CB 0.101 40.865 40.800 -0.059 0.000 0.913 27 D HN -0.062 8.255 8.370 -0.028 0.036 0.523 28 N N -1.960 116.691 118.700 -0.082 0.000 2.920 28 N HA -0.539 4.212 4.740 -0.059 -0.047 0.247 28 N C -2.017 173.371 175.510 -0.204 0.000 1.123 28 N CA 1.380 54.373 53.050 -0.095 0.000 0.711 28 N CB -0.973 37.483 38.487 -0.052 0.000 1.065 28 N HN 0.358 8.476 8.380 -0.065 0.223 0.554 29 K N -1.208 118.974 120.400 -0.362 0.000 2.201 29 K HA 0.157 4.227 4.320 -0.417 0.000 0.278 29 K C -0.967 175.102 176.600 -0.886 0.000 1.027 29 K CA -0.674 55.239 56.287 -0.624 0.000 0.909 29 K CB 1.580 33.630 32.500 -0.751 0.000 1.062 29 K HN -0.848 7.330 8.250 -0.338 -0.130 0.465 30 T N 6.886 121.073 114.554 -0.612 0.000 2.811 30 T HA 0.391 4.675 4.350 -0.404 -0.177 0.309 30 T C -0.465 173.992 174.700 -0.406 0.000 1.005 30 T CA 0.477 62.320 62.100 -0.427 0.000 0.955 30 T CB 0.293 69.049 68.868 -0.186 0.000 0.970 30 T HN 0.244 8.220 8.240 -0.440 0.000 0.496 31 Y N 5.427 125.681 120.300 -0.077 0.000 2.374 31 Y HA 0.122 4.625 4.550 -0.079 0.000 0.322 31 Y C 1.172 177.060 175.900 -0.019 0.000 1.275 31 Y CA -1.387 56.677 58.100 -0.060 0.000 1.307 31 Y CB 1.667 40.114 38.460 -0.022 0.000 1.282 31 Y HN 0.402 8.399 8.280 -0.283 0.113 0.509 32 G N -2.020 106.825 108.800 0.076 0.000 2.944 32 G HA2 -0.003 4.042 3.960 0.143 0.000 0.220 32 G HA3 -0.003 3.740 3.960 -0.362 0.000 0.220 32 G C -1.297 173.349 174.900 -0.424 0.000 1.100 32 G CA -0.006 44.991 45.100 -0.172 0.000 0.780 32 G HN 0.583 8.916 8.290 0.072 0.000 0.539 33 N N -3.315 115.271 118.700 -0.189 0.000 3.339 33 N HA 0.174 4.992 4.740 -0.165 -0.177 0.275 33 N C -0.598 174.831 175.510 -0.135 0.000 1.514 33 N CA -1.018 51.917 53.050 -0.192 0.000 0.879 33 N CB 1.798 40.132 38.487 -0.254 0.000 1.557 33 N HN -0.548 7.805 8.380 -0.045 0.000 0.524 34 K N 1.247 121.526 120.400 -0.201 0.000 2.217 34 K HA -0.086 4.054 4.320 -0.299 0.000 0.202 34 K C 1.584 178.109 176.600 -0.124 0.000 1.051 34 K CA 3.259 59.397 56.287 -0.249 0.000 0.952 34 K CB -0.338 31.908 32.500 -0.422 0.000 0.736 34 K HN 0.544 8.663 8.250 -0.219 0.000 0.453 35 c N -2.036 116.515 118.600 -0.081 0.000 2.466 35 c HA -0.084 4.477 4.570 -0.015 0.000 0.278 35 c C 2.051 176.121 174.090 -0.033 0.000 1.288 35 c CA 2.452 58.760 56.329 -0.035 0.000 1.722 35 c CB -1.562 40.935 42.510 -0.022 0.000 2.017 35 c HN 0.222 8.378 8.230 -0.097 0.016 0.488 36 N N -0.474 118.202 118.700 -0.040 0.000 2.188 36 N HA -0.282 4.461 4.740 0.006 0.000 0.184 36 N C 1.681 177.184 175.510 -0.011 0.000 1.018 36 N CA 3.653 56.707 53.050 0.007 0.000 0.858 36 N CB 0.017 38.527 38.487 0.039 0.000 0.989 36 N HN -0.528 7.810 8.380 -0.070 0.000 0.426 37 F N 1.376 121.100 119.950 -0.377 0.000 2.163 37 F HA -0.183 3.339 4.527 -1.676 0.000 0.297 37 F C 1.554 177.050 175.800 -0.506 0.000 1.094 37 F CA 3.485 60.912 58.000 -0.954 0.000 1.290 37 F CB 0.140 38.519 39.000 -1.035 0.000 1.017 37 F HN -0.249 7.940 8.300 -0.050 0.081 0.483 38 c N 0.115 118.734 118.600 0.030 0.000 2.432 38 c HA -0.359 4.264 4.570 0.087 0.000 0.280 38 c C 1.855 175.944 174.090 -0.001 0.000 1.353 38 c CA 2.347 58.694 56.329 0.031 0.000 1.766 38 c CB -2.014 40.498 42.510 0.003 0.000 1.924 38 c HN 0.678 8.788 8.230 -0.007 0.117 0.509 39 N N 1.556 120.246 118.700 -0.017 0.000 2.106 39 N HA -0.278 4.461 4.740 -0.002 0.000 0.188 39 N C 1.879 177.383 175.510 -0.010 0.000 1.029 39 N CA 3.286 56.332 53.050 -0.007 0.000 0.848 39 N CB -0.415 38.073 38.487 0.001 0.000 1.007 39 N HN 0.123 8.269 8.380 -0.025 0.220 0.423 40 A N -0.382 122.425 122.820 -0.022 0.000 1.897 40 A HA -0.201 4.121 4.320 0.003 0.000 0.215 40 A C 2.038 179.599 177.584 -0.037 0.000 1.181 40 A CA 2.590 54.622 52.037 -0.009 0.000 0.620 40 A CB -0.340 18.713 19.000 0.088 0.000 0.821 40 A HN -0.538 7.508 8.150 -0.047 0.076 0.443 41 V N -0.381 119.494 119.914 -0.066 0.000 2.332 41 V HA -0.496 3.609 4.120 -0.024 0.000 0.248 41 V C 1.829 177.924 176.094 0.003 0.000 1.055 41 V CA 4.177 66.468 62.300 -0.014 0.000 1.038 41 V CB -0.468 31.396 31.823 0.068 0.000 0.651 41 V HN 0.235 8.248 8.190 -0.106 0.113 0.450 42 V N -0.580 119.336 119.914 0.002 0.000 2.392 42 V HA -0.526 3.598 4.120 0.007 0.000 0.249 42 V C 1.382 177.477 176.094 0.001 0.000 1.059 42 V CA 4.074 66.377 62.300 0.004 0.000 1.051 42 V CB -0.181 31.644 31.823 0.003 0.000 0.658 42 V HN -0.010 8.074 8.190 -0.001 0.105 0.455 43 E N -2.749 117.450 120.200 -0.003 0.000 2.347 43 E HA -0.205 4.143 4.350 -0.003 0.000 0.196 43 E C 0.779 177.377 176.600 -0.004 0.000 1.008 43 E CA 1.932 58.330 56.400 -0.004 0.000 0.852 43 E CB -0.109 29.587 29.700 -0.006 0.000 0.783 43 E HN -0.588 7.660 8.360 -0.006 0.108 0.505 44 S N -2.780 112.918 115.700 -0.004 0.000 2.503 44 S HA 0.043 4.511 4.470 -0.004 0.000 0.217 44 S C -1.036 173.566 174.600 0.003 0.000 0.999 44 S CA 0.743 58.942 58.200 -0.002 0.000 0.914 44 S CB 1.237 64.436 63.200 -0.003 0.000 0.782 44 S HN -0.289 7.820 8.310 -0.004 0.198 0.520 45 N N -2.022 116.681 118.700 0.005 0.000 2.994 45 N HA -0.309 4.434 4.740 0.005 0.000 0.221 45 N C -0.228 175.288 175.510 0.010 0.000 0.900 45 N CA 0.803 53.857 53.050 0.006 0.000 1.008 45 N CB -0.731 37.759 38.487 0.005 0.000 1.053 45 N HN -0.330 7.875 8.380 0.004 0.177 0.580 46 G N -3.282 105.527 108.800 0.015 0.000 2.138 46 G HA2 -0.349 3.629 3.960 0.030 0.000 0.193 46 G HA3 -0.349 3.622 3.960 0.018 0.000 0.193 46 G C 0.109 175.026 174.900 0.027 0.000 0.998 46 G CA 0.481 45.595 45.100 0.023 0.000 0.668 46 G HN 0.196 8.437 8.290 0.014 0.058 0.516 47 T N -1.567 113.001 114.554 0.023 0.000 3.031 47 T HA -0.065 4.301 4.350 0.026 0.000 0.254 47 T C 0.667 175.388 174.700 0.035 0.000 1.060 47 T CA -0.136 61.978 62.100 0.025 0.000 1.135 47 T CB 0.529 69.407 68.868 0.015 0.000 0.896 47 T HN -0.133 8.012 8.240 0.018 0.106 0.472 48 L N 2.161 123.404 121.223 0.033 0.000 2.490 48 L HA -0.051 4.306 4.340 0.028 0.000 0.274 48 L C -1.034 175.900 176.870 0.107 0.000 1.201 48 L CA 0.530 55.392 54.840 0.036 0.000 0.869 48 L CB 0.858 42.907 42.059 -0.018 0.000 1.123 48 L HN -0.376 7.868 8.230 0.023 0.000 0.484 49 T N -1.804 112.828 114.554 0.130 0.000 2.910 49 T HA 0.107 4.596 4.350 0.232 0.000 0.287 49 T C -1.764 173.161 174.700 0.375 0.000 1.050 49 T CA -2.747 59.478 62.100 0.208 0.000 1.011 49 T CB 2.786 71.725 68.868 0.118 0.000 1.195 49 T HN -0.610 7.684 8.240 0.090 0.000 0.540 50 L N 0.887 122.323 121.223 0.355 0.000 2.262 50 L HA 0.241 5.085 4.340 0.663 -0.106 0.288 50 L C -0.748 176.233 176.870 0.185 0.000 1.035 50 L CA -0.611 54.450 54.840 0.369 0.000 0.820 50 L CB 0.777 42.820 42.059 -0.027 0.000 1.204 50 L HN 0.526 8.869 8.230 0.188 0.000 0.424 51 S N 6.014 121.823 115.700 0.182 0.000 2.368 51 S HA -0.124 4.447 4.470 0.168 0.000 0.224 51 S C -0.082 174.687 174.600 0.282 0.000 1.029 51 S CA 2.008 60.323 58.200 0.192 0.000 0.988 51 S CB 0.538 63.864 63.200 0.210 0.000 0.838 51 S HN 0.503 8.775 8.310 0.191 0.153 0.462 52 H N -8.742 110.401 119.070 0.121 0.000 2.868 52 H HA 0.073 4.734 4.556 0.176 0.000 0.278 52 H C -2.311 173.089 175.328 0.121 0.000 1.454 52 H CA -0.882 55.253 56.048 0.146 0.000 1.145 52 H CB 0.256 30.102 29.762 0.139 0.000 1.808 52 H HN -0.394 7.858 8.280 -0.048 0.000 0.500 53 F N -1.602 118.435 119.950 0.146 0.000 2.364 53 F HA -0.178 4.367 4.527 0.031 0.000 0.316 53 F C 0.803 176.672 175.800 0.116 0.000 1.133 53 F CA 0.672 58.719 58.000 0.079 0.000 1.051 53 F CB 1.619 40.668 39.000 0.081 0.000 1.342 53 F HN -0.045 8.645 8.300 0.650 0.000 0.507 54 G N -0.982 108.005 108.800 0.311 0.000 2.539 54 G HA2 -0.341 3.760 3.960 0.221 0.000 0.256 54 G HA3 -0.341 3.769 3.960 0.250 0.000 0.256 54 G C -2.354 172.625 174.900 0.131 0.000 1.233 54 G CA -0.590 44.646 45.100 0.227 0.000 0.936 54 G HN 0.067 8.583 8.290 0.378 0.000 0.571 55 K N -0.509 119.976 120.400 0.143 0.000 2.110 55 K HA -0.026 4.319 4.320 0.043 0.000 0.263 55 K C -0.391 176.289 176.600 0.132 0.000 0.975 55 K CA -1.639 54.702 56.287 0.090 0.000 0.895 55 K CB 1.545 34.093 32.500 0.081 0.000 1.060 55 K HN -0.095 8.255 8.250 0.166 0.000 0.448 56 c N 0.000 118.621 118.600 0.036 0.000 0.000 56 c HA 0.000 4.710 4.570 0.234 0.000 0.000 56 c CA 0.000 56.388 56.329 0.099 0.000 0.000 56 c CB 0.000 42.493 42.510 -0.028 0.000 0.000 56 c HN 0.000 8.209 8.230 -0.035 0.000 0.000