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 1aze_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEAIAKVDFK ATADDELSFK RGDILKVLNE ESDQNWYKAE LNGKDGFIPK DATA SEQUENCE NYIEMK 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 M HA 0.000 4.435 4.480 -0.075 0.000 0.227 1 M C 0.000 176.240 176.300 -0.100 0.000 1.140 1 M CA 0.000 55.241 55.300 -0.098 0.000 0.988 1 M CB 0.000 32.536 32.600 -0.107 0.000 1.302 2 E N -0.620 119.529 120.200 -0.085 0.000 2.366 2 E HA 0.536 4.962 4.350 -0.100 -0.136 0.278 2 E C -2.483 174.077 176.600 -0.066 0.000 0.923 2 E CA -1.357 54.995 56.400 -0.081 0.000 0.761 2 E CB 3.398 33.059 29.700 -0.065 0.000 1.231 2 E HN -0.325 7.990 8.360 -0.075 0.000 0.443 3 A N 0.817 123.596 122.820 -0.068 0.000 2.572 3 A HA 0.281 4.584 4.320 -0.029 0.000 0.295 3 A C -2.457 175.104 177.584 -0.039 0.000 1.072 3 A CA -1.262 50.749 52.037 -0.043 0.000 0.691 3 A CB 3.903 22.885 19.000 -0.031 0.000 1.291 3 A HN 0.787 8.885 8.150 -0.087 0.000 0.404 4 I N 1.308 121.874 120.570 -0.007 0.000 2.371 4 I HA 0.248 4.573 4.170 0.002 -0.154 0.290 4 I C 0.016 176.161 176.117 0.047 0.000 1.028 4 I CA -1.462 59.845 61.300 0.012 0.000 1.345 4 I CB 0.806 38.819 38.000 0.021 0.000 1.407 4 I HN 0.510 8.721 8.210 0.001 0.000 0.501 5 A N 8.592 131.459 122.820 0.077 0.000 2.537 5 A HA -0.099 4.380 4.320 0.265 0.000 0.260 5 A C -0.588 177.104 177.584 0.181 0.000 1.082 5 A CA 0.874 53.040 52.037 0.216 0.000 0.765 5 A CB -0.352 18.871 19.000 0.371 0.000 1.019 5 A HN 0.432 8.613 8.150 0.050 0.000 0.507 6 K N 5.510 126.009 120.400 0.166 0.000 2.128 6 K HA 0.083 4.441 4.320 0.062 0.000 0.202 6 K C -0.701 175.925 176.600 0.044 0.000 1.050 6 K CA 2.121 58.455 56.287 0.079 0.000 0.966 6 K CB 1.548 34.075 32.500 0.045 0.000 0.759 6 K HN 0.086 8.465 8.250 0.216 0.000 0.454 7 V N -2.339 117.600 119.914 0.041 0.000 2.823 7 V HA 0.097 4.202 4.120 -0.025 0.000 0.312 7 V C -2.807 173.352 176.094 0.108 0.000 1.072 7 V CA -3.182 59.093 62.300 -0.043 0.000 0.937 7 V CB 3.170 34.789 31.823 -0.340 0.000 1.013 7 V HN -0.581 7.684 8.190 0.126 0.000 0.430 8 D N 3.395 123.834 120.400 0.064 0.000 2.383 8 D HA -0.192 4.578 4.640 0.043 -0.104 0.252 8 D C -1.349 174.959 176.300 0.014 0.000 1.166 8 D CA 0.091 54.110 54.000 0.031 0.000 0.879 8 D CB 0.205 41.016 40.800 0.019 0.000 1.164 8 D HN -0.179 8.202 8.370 0.017 0.000 0.462 9 F N 4.379 124.027 119.950 -0.503 0.000 2.371 9 F HA 0.072 4.471 4.527 -0.214 0.000 0.363 9 F C -1.694 173.917 175.800 -0.316 0.000 1.122 9 F CA -0.804 56.880 58.000 -0.526 0.000 1.129 9 F CB 1.950 40.284 39.000 -1.110 0.000 1.173 9 F HN 0.247 8.132 8.300 -0.693 0.000 0.489 10 K N 10.045 130.121 120.400 -0.541 0.000 2.231 10 K HA 0.147 4.375 4.320 -0.153 0.000 0.255 10 K C -1.407 174.953 176.600 -0.400 0.000 1.108 10 K CA -1.314 54.783 56.287 -0.317 0.000 0.997 10 K CB -0.533 31.841 32.500 -0.210 0.000 1.549 10 K HN 0.294 8.150 8.250 -0.657 0.000 0.419 11 A N 6.702 129.428 122.820 -0.158 0.000 2.425 11 A HA 0.055 4.326 4.320 -0.083 0.000 0.249 11 A C 0.501 178.080 177.584 -0.007 0.000 1.084 11 A CA 0.733 52.781 52.037 0.018 0.000 0.781 11 A CB 0.329 19.516 19.000 0.312 0.000 1.019 11 A HN -0.128 8.032 8.150 0.017 0.000 0.490 12 T N 3.478 118.029 114.554 -0.005 0.000 2.837 12 T HA -0.073 4.270 4.350 -0.012 0.000 0.248 12 T C 0.301 175.016 174.700 0.026 0.000 1.033 12 T CA 1.202 63.301 62.100 -0.002 0.000 1.150 12 T CB 0.260 69.117 68.868 -0.017 0.000 0.865 12 T HN 0.106 8.350 8.240 0.006 0.000 0.425 13 A N 2.793 125.638 122.820 0.042 0.000 2.366 13 A HA 0.071 4.405 4.320 0.024 0.000 0.272 13 A C -0.419 177.204 177.584 0.066 0.000 1.135 13 A CA -0.383 51.676 52.037 0.038 0.000 0.804 13 A CB 0.570 19.578 19.000 0.014 0.000 1.064 13 A HN -0.484 7.696 8.150 0.051 0.000 0.499 14 D N 3.891 124.323 120.400 0.054 0.000 2.688 14 D HA -0.140 4.549 4.640 0.083 0.000 0.228 14 D C -1.117 175.226 176.300 0.070 0.000 1.116 14 D CA 0.361 54.400 54.000 0.065 0.000 1.023 14 D CB -1.135 39.693 40.800 0.047 0.000 1.100 14 D HN 0.367 8.759 8.370 0.037 0.000 0.487 15 D N -0.231 120.228 120.400 0.098 0.000 1.847 15 D HA 0.003 4.716 4.640 0.120 0.000 0.433 15 D C -0.174 176.256 176.300 0.217 0.000 1.046 15 D CA 1.091 55.173 54.000 0.137 0.000 1.009 15 D CB 1.155 42.023 40.800 0.114 0.000 1.834 15 D HN -0.093 8.276 8.370 0.112 0.069 0.542 16 E N 1.104 121.408 120.200 0.174 0.000 2.265 16 E HA -0.022 4.460 4.350 0.219 0.000 0.272 16 E C -0.287 176.455 176.600 0.238 0.000 1.067 16 E CA -0.810 55.704 56.400 0.191 0.000 0.900 16 E CB -0.324 29.494 29.700 0.197 0.000 1.017 16 E HN -0.505 7.927 8.360 0.120 0.000 0.431 17 L N 6.473 127.816 121.223 0.199 0.000 2.534 17 L HA -0.055 4.411 4.340 0.210 0.000 0.271 17 L C -0.614 176.506 176.870 0.416 0.000 1.178 17 L CA 0.561 55.553 54.840 0.253 0.000 0.907 17 L CB 0.615 42.801 42.059 0.211 0.000 1.164 17 L HN -0.173 8.157 8.230 0.184 0.011 0.482 18 S N 4.469 120.401 115.700 0.386 0.000 2.499 18 S HA 0.354 5.235 4.470 0.434 -0.150 0.279 18 S C -0.881 173.960 174.600 0.400 0.000 1.219 18 S CA -0.993 57.422 58.200 0.358 0.000 1.062 18 S CB 0.788 64.117 63.200 0.214 0.000 0.978 18 S HN -0.101 8.381 8.310 0.286 0.000 0.489 19 F N 3.045 123.136 119.950 0.234 0.000 2.693 19 F HA 0.549 5.152 4.527 0.127 0.000 0.309 19 F C -2.574 173.330 175.800 0.172 0.000 1.129 19 F CA -1.498 56.603 58.000 0.169 0.000 0.948 19 F CB 3.079 42.168 39.000 0.149 0.000 1.315 19 F HN 0.528 8.773 8.300 -0.092 0.000 0.447 20 K N 0.306 120.909 120.400 0.339 0.000 2.156 20 K HA 0.423 4.824 4.320 0.136 0.000 0.250 20 K C -0.775 175.986 176.600 0.268 0.000 0.955 20 K CA -1.891 54.523 56.287 0.212 0.000 0.855 20 K CB 2.840 35.422 32.500 0.137 0.000 1.101 20 K HN 0.615 9.480 8.250 0.363 -0.398 0.434 21 R N 2.548 123.160 120.500 0.186 0.000 2.473 21 R HA -0.484 4.021 4.340 0.219 -0.033 0.315 21 R C 0.194 176.566 176.300 0.121 0.000 0.972 21 R CA 1.619 57.815 56.100 0.160 0.000 1.047 21 R CB -1.461 28.896 30.300 0.094 0.000 0.932 21 R HN 0.613 8.961 8.270 0.130 0.000 0.411 22 G N 6.545 115.415 108.800 0.117 0.000 2.541 22 G HA2 -0.335 3.663 3.960 0.063 0.000 0.201 22 G HA3 -0.335 3.668 3.960 0.071 0.000 0.201 22 G C -0.206 174.740 174.900 0.076 0.000 1.026 22 G CA -0.393 44.755 45.100 0.080 0.000 0.687 22 G HN 0.691 8.953 8.290 0.139 0.111 0.492 23 D N 3.246 123.709 120.400 0.105 0.000 2.478 23 D HA -0.045 4.632 4.640 0.060 0.000 0.234 23 D C -0.308 176.003 176.300 0.018 0.000 1.154 23 D CA 1.429 55.474 54.000 0.075 0.000 0.874 23 D CB 0.692 41.569 40.800 0.128 0.000 1.198 23 D HN -0.310 8.152 8.370 0.152 0.000 0.455 24 I N 1.399 121.965 120.570 -0.007 0.000 2.269 24 I HA -0.131 4.017 4.170 -0.037 0.000 0.293 24 I C -0.449 175.620 176.117 -0.080 0.000 1.106 24 I CA -0.038 61.240 61.300 -0.037 0.000 1.248 24 I CB -0.465 37.521 38.000 -0.023 0.000 1.444 24 I HN 0.140 8.354 8.210 0.007 0.000 0.497 25 L N 8.406 129.545 121.223 -0.139 0.000 2.312 25 L HA 0.194 4.413 4.340 -0.200 0.000 0.287 25 L C -1.154 175.628 176.870 -0.146 0.000 1.091 25 L CA -1.400 53.315 54.840 -0.210 0.000 0.846 25 L CB -1.386 40.435 42.059 -0.397 0.000 1.219 25 L HN 0.415 8.568 8.230 -0.128 0.000 0.439 26 K N 6.252 126.582 120.400 -0.116 0.000 2.258 26 K HA 0.149 4.507 4.320 -0.097 -0.096 0.284 26 K C -1.435 175.100 176.600 -0.109 0.000 1.051 26 K CA -0.625 55.603 56.287 -0.098 0.000 0.923 26 K CB 1.499 33.956 32.500 -0.073 0.000 1.046 26 K HN 0.379 8.564 8.250 -0.108 0.000 0.474 27 V N 7.673 127.513 119.914 -0.123 0.000 2.498 27 V HA -0.110 3.934 4.120 -0.126 0.000 0.279 27 V C -0.533 175.493 176.094 -0.113 0.000 1.048 27 V CA 0.618 62.834 62.300 -0.140 0.000 0.967 27 V CB 0.712 32.401 31.823 -0.223 0.000 0.988 27 V HN 0.497 8.505 8.190 -0.125 0.106 0.473 28 L N 7.324 128.488 121.223 -0.098 0.000 2.189 28 L HA 0.190 4.486 4.340 -0.074 0.000 0.199 28 L C 0.100 176.926 176.870 -0.072 0.000 1.074 28 L CA 1.329 56.120 54.840 -0.081 0.000 0.783 28 L CB 0.870 42.880 42.059 -0.081 0.000 0.955 28 L HN 0.380 8.550 8.230 -0.099 0.000 0.460 29 N N -0.309 118.351 118.700 -0.067 0.000 2.664 29 N HA 0.224 5.096 4.740 -0.047 -0.161 0.268 29 N C -0.900 174.608 175.510 -0.004 0.000 1.222 29 N CA -0.396 52.631 53.050 -0.039 0.000 0.805 29 N CB 1.527 40.000 38.487 -0.024 0.000 1.399 29 N HN -0.352 7.985 8.380 -0.071 0.000 0.547 30 E N 2.188 122.364 120.200 -0.040 0.000 2.385 30 E HA -0.136 4.337 4.350 0.206 0.000 0.194 30 E C -0.434 176.223 176.600 0.095 0.000 1.013 30 E CA 1.318 57.736 56.400 0.031 0.000 0.866 30 E CB 0.329 29.844 29.700 -0.309 0.000 0.832 30 E HN 0.210 8.516 8.360 -0.090 0.000 0.500 31 E N -0.639 119.584 120.200 0.039 0.000 1.858 31 E HA -0.082 4.302 4.350 0.056 0.000 0.278 31 E C -0.876 175.762 176.600 0.063 0.000 1.172 31 E CA 0.660 57.087 56.400 0.045 0.000 1.127 31 E CB -2.008 27.701 29.700 0.016 0.000 1.084 31 E HN -0.120 8.205 8.360 0.001 0.035 0.455 32 S N 1.675 117.433 115.700 0.097 0.000 4.738 32 S HA 0.134 4.653 4.470 0.082 0.000 0.176 32 S C -1.534 173.140 174.600 0.123 0.000 1.108 32 S CA 0.860 59.124 58.200 0.107 0.000 1.277 32 S CB 1.765 65.041 63.200 0.127 0.000 1.680 32 S HN 0.039 8.377 8.310 0.118 0.043 0.502 33 D N 0.357 120.857 120.400 0.167 0.000 2.706 33 D HA 0.142 4.855 4.640 0.122 0.000 0.225 33 D C -1.636 174.780 176.300 0.193 0.000 1.241 33 D CA 0.027 54.121 54.000 0.156 0.000 0.784 33 D CB 1.986 42.874 40.800 0.147 0.000 1.521 33 D HN -0.622 7.871 8.370 0.205 0.000 0.461 34 Q N 0.408 120.285 119.800 0.129 0.000 2.119 34 Q HA -0.235 4.278 4.340 0.289 0.000 0.201 34 Q C 0.575 176.465 176.000 -0.184 0.000 0.972 34 Q CA 2.311 58.167 55.803 0.089 0.000 0.847 34 Q CB 0.049 28.826 28.738 0.065 0.000 0.903 34 Q HN 0.421 8.750 8.270 0.099 0.000 0.433 35 N N -2.372 116.256 118.700 -0.120 0.000 2.025 35 N HA -0.239 4.310 4.740 -0.318 0.000 0.194 35 N C -0.189 175.049 175.510 -0.454 0.000 1.044 35 N CA 3.296 56.199 53.050 -0.244 0.000 0.851 35 N CB 0.240 38.704 38.487 -0.038 0.000 1.036 35 N HN -0.336 8.040 8.380 -0.006 0.000 0.422 36 W N -3.062 118.139 121.300 -0.165 0.000 2.424 36 W HA 0.338 5.082 4.660 -0.148 -0.173 0.318 36 W C -0.737 175.855 176.519 0.122 0.000 1.016 36 W CA -1.156 56.152 57.345 -0.061 0.000 1.268 36 W CB 1.313 30.790 29.460 0.029 0.000 1.297 36 W HN -0.226 8.476 8.180 0.216 -0.392 0.428 37 Y N 3.311 123.778 120.300 0.278 0.000 2.304 37 Y HA 0.072 4.700 4.550 0.130 0.000 0.328 37 Y C 0.383 176.344 175.900 0.102 0.000 1.123 37 Y CA -2.104 56.083 58.100 0.145 0.000 1.218 37 Y CB 0.788 39.276 38.460 0.047 0.000 1.207 37 Y HN 0.499 8.875 8.280 0.159 0.000 0.495 38 K N 3.495 123.980 120.400 0.142 0.000 2.284 38 K HA 0.300 4.619 4.320 -0.252 -0.151 0.287 38 K C -1.281 175.267 176.600 -0.088 0.000 1.081 38 K CA 0.077 56.295 56.287 -0.116 0.000 0.910 38 K CB 0.180 32.550 32.500 -0.215 0.000 1.088 38 K HN -0.143 8.207 8.250 0.165 0.000 0.478 39 A N 4.192 126.952 122.820 -0.099 0.000 2.524 39 A HA 0.586 4.990 4.320 -0.096 -0.142 0.286 39 A C -2.738 174.788 177.584 -0.097 0.000 1.203 39 A CA -1.885 50.096 52.037 -0.093 0.000 0.736 39 A CB 4.652 23.601 19.000 -0.085 0.000 1.322 39 A HN 0.766 8.844 8.150 -0.120 0.000 0.424 40 E N -1.265 118.880 120.200 -0.091 0.000 2.244 40 E HA 0.428 4.843 4.350 -0.056 -0.098 0.260 40 E C -0.775 175.783 176.600 -0.070 0.000 0.884 40 E CA -1.426 54.932 56.400 -0.069 0.000 0.777 40 E CB 3.176 32.838 29.700 -0.062 0.000 1.197 40 E HN 0.316 8.616 8.360 -0.101 0.000 0.416 41 L N 7.779 128.976 121.223 -0.044 0.000 1.971 41 L HA -0.127 4.172 4.340 -0.067 0.000 0.208 41 L C 0.089 176.950 176.870 -0.016 0.000 1.083 41 L CA 2.998 57.821 54.840 -0.028 0.000 0.753 41 L CB 0.779 42.858 42.059 0.033 0.000 0.893 41 L HN 0.261 8.477 8.230 -0.022 0.000 0.436 42 N N -4.760 113.940 118.700 0.000 0.000 2.473 42 N HA -0.002 4.733 4.740 -0.009 0.000 0.319 42 N C 1.466 176.980 175.510 0.005 0.000 0.632 42 N CA 0.795 53.846 53.050 0.001 0.000 0.968 42 N CB 1.268 39.761 38.487 0.009 0.000 2.133 42 N HN -0.341 8.043 8.380 0.008 0.000 1.457 43 G N 1.293 110.103 108.800 0.017 0.000 2.453 43 G HA2 -0.131 3.837 3.960 0.013 0.000 0.215 43 G HA3 -0.131 3.845 3.960 0.026 0.000 0.215 43 G C -0.364 174.546 174.900 0.017 0.000 1.147 43 G CA 1.348 46.459 45.100 0.018 0.000 0.802 43 G HN 0.018 8.323 8.290 0.025 0.000 0.535 44 K N -1.070 119.343 120.400 0.022 0.000 2.522 44 K HA 0.313 4.638 4.320 0.009 0.000 0.275 44 K C -3.014 173.593 176.600 0.010 0.000 1.006 44 K CA -1.043 55.256 56.287 0.020 0.000 0.890 44 K CB 2.617 35.140 32.500 0.038 0.000 1.475 44 K HN -0.517 7.750 8.250 0.028 0.000 0.441 45 D N -2.012 118.386 120.400 -0.004 0.000 2.601 45 D HA 0.714 5.453 4.640 -0.040 -0.123 0.230 45 D C -0.568 175.702 176.300 -0.051 0.000 1.106 45 D CA -0.983 52.993 54.000 -0.040 0.000 0.873 45 D CB 3.242 44.001 40.800 -0.068 0.000 1.515 45 D HN 0.004 8.373 8.370 -0.002 0.000 0.468 46 G N -1.340 107.400 108.800 -0.100 0.000 2.335 46 G HA2 0.248 4.024 3.960 -0.305 0.000 0.291 46 G HA3 0.248 4.323 3.960 -0.003 -0.117 0.291 46 G C -2.664 172.115 174.900 -0.202 0.000 1.261 46 G CA 0.508 45.515 45.100 -0.155 0.000 0.871 46 G HN 0.207 8.434 8.290 -0.105 0.000 0.491 47 F N -0.774 119.189 119.950 0.022 0.000 2.396 47 F HA 0.588 5.374 4.527 0.139 -0.176 0.343 47 F C -0.076 175.848 175.800 0.206 0.000 1.104 47 F CA 0.455 58.510 58.000 0.092 0.000 1.161 47 F CB 2.113 41.044 39.000 -0.115 0.000 1.146 47 F HN -0.468 7.981 8.300 0.248 0.000 0.522 48 I N 2.147 122.998 120.570 0.468 0.000 2.499 48 I HA 0.592 4.822 4.170 0.100 0.000 0.288 48 I C -2.744 173.348 176.117 -0.043 0.000 1.048 48 I CA -4.233 57.191 61.300 0.206 0.000 1.062 48 I CB 4.558 42.634 38.000 0.127 0.000 1.238 48 I HN 0.706 9.219 8.210 0.505 0.000 0.426 49 P HA 0.171 3.977 4.420 -1.236 -0.128 0.268 49 P C 0.223 177.318 177.300 -0.341 0.000 1.204 49 P CA -0.470 62.181 63.100 -0.747 0.000 0.768 49 P CB 0.243 31.525 31.700 -0.697 0.000 0.842 50 K N 4.019 124.098 120.400 -0.535 0.000 2.074 50 K HA -0.532 3.550 4.320 -0.397 0.000 0.209 50 K C 1.380 177.942 176.600 -0.065 0.000 1.048 50 K CA 3.694 59.745 56.287 -0.394 0.000 0.926 50 K CB -0.412 31.791 32.500 -0.495 0.000 0.713 50 K HN -0.000 7.817 8.250 -0.721 0.000 0.444 51 N N -1.816 116.866 118.700 -0.029 0.000 2.142 51 N HA -0.244 4.509 4.740 0.022 0.000 0.186 51 N C 1.801 177.398 175.510 0.144 0.000 1.023 51 N CA 3.393 56.482 53.050 0.065 0.000 0.852 51 N CB -0.249 38.286 38.487 0.081 0.000 0.998 51 N HN 0.138 8.428 8.380 -0.123 0.016 0.424 52 Y N -3.666 116.661 120.300 0.045 0.000 2.439 52 Y HA -0.209 4.412 4.550 0.119 0.000 0.292 52 Y C -0.296 175.739 175.900 0.225 0.000 1.130 52 Y CA 1.651 59.849 58.100 0.164 0.000 1.254 52 Y CB 0.106 38.726 38.460 0.267 0.000 1.000 52 Y HN -0.692 7.866 8.280 0.464 0.000 0.554 53 I N -7.385 113.359 120.570 0.290 0.000 2.607 53 I HA 0.470 4.855 4.170 0.201 -0.095 0.305 53 I C -0.620 175.567 176.117 0.116 0.000 0.995 53 I CA -2.795 58.618 61.300 0.188 0.000 1.148 53 I CB 3.194 41.269 38.000 0.125 0.000 1.323 53 I HN -1.018 7.313 8.210 0.261 0.036 0.461 54 E N 4.461 124.707 120.200 0.078 0.000 2.148 54 E HA 0.055 4.436 4.350 0.050 0.000 0.308 54 E C 0.179 176.806 176.600 0.046 0.000 1.278 54 E CA -1.281 55.150 56.400 0.051 0.000 1.368 54 E CB -1.782 27.939 29.700 0.035 0.000 1.229 54 E HN 0.274 8.569 8.360 0.073 0.109 0.494 55 M N -0.328 119.316 119.600 0.073 0.000 2.159 55 M HA -0.164 4.340 4.480 0.041 0.000 0.263 55 M C -0.334 175.989 176.300 0.038 0.000 1.063 55 M CA 2.573 57.917 55.300 0.074 0.000 1.110 55 M CB 0.732 33.441 32.600 0.182 0.000 1.374 55 M HN -0.464 7.822 8.290 0.094 0.060 0.411 56 K N 0.000 120.423 120.400 0.039 0.000 0.000 56 K HA 0.000 4.328 4.320 0.014 0.000 0.000 56 K CA 0.000 56.301 56.287 0.024 0.000 0.000 56 K CB 0.000 32.517 32.500 0.028 0.000 0.000 56 K HN 0.000 8.257 8.250 0.047 0.021 0.000