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 2azs_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEAIAKHDFS ATADDELSFR KTQILKILNM EDDSNWYRAE LDGKEGLIPS DATA SEQUENCE NYIEMKNHD 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 4.481 4.480 0.002 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 E N 1.961 122.160 120.200 -0.002 0.000 2.293 2 E HA 0.543 4.889 4.350 -0.008 0.000 0.270 2 E C -1.929 174.662 176.600 -0.016 0.000 0.879 2 E CA -0.356 56.039 56.400 -0.008 0.000 0.756 2 E CB 3.536 33.232 29.700 -0.007 0.000 1.208 2 E HN 0.187 8.546 8.360 -0.002 0.000 0.428 3 A N 3.408 126.212 122.820 -0.026 0.000 2.486 3 A HA 0.547 4.840 4.320 -0.045 0.000 0.300 3 A C -3.063 174.486 177.584 -0.058 0.000 1.048 3 A CA -0.846 51.163 52.037 -0.046 0.000 0.696 3 A CB 3.624 22.590 19.000 -0.057 0.000 1.278 3 A HN 0.242 8.376 8.150 -0.026 0.000 0.405 4 I N 0.593 121.126 120.570 -0.061 0.000 2.676 4 I HA 0.613 4.867 4.170 -0.060 -0.120 0.309 4 I C -2.452 173.609 176.117 -0.094 0.000 0.990 4 I CA -2.471 58.793 61.300 -0.061 0.000 1.168 4 I CB 4.413 42.396 38.000 -0.029 0.000 1.343 4 I HN -0.370 7.805 8.210 -0.059 0.000 0.482 5 A N 4.223 126.979 122.820 -0.107 0.000 2.599 5 A HA 0.740 5.141 4.320 -0.109 -0.146 0.281 5 A C -2.212 175.347 177.584 -0.042 0.000 1.137 5 A CA -1.071 50.877 52.037 -0.149 0.000 0.767 5 A CB 2.251 21.011 19.000 -0.401 0.000 1.266 5 A HN 0.278 8.378 8.150 -0.083 0.000 0.420 6 K N 3.010 123.451 120.400 0.068 0.000 2.300 6 K HA 0.164 4.602 4.320 0.149 -0.028 0.264 6 K C -1.768 175.066 176.600 0.389 0.000 1.083 6 K CA -1.311 55.078 56.287 0.169 0.000 0.958 6 K CB -0.059 32.511 32.500 0.117 0.000 1.318 6 K HN -0.179 8.101 8.250 0.050 0.000 0.448 7 H N 1.761 121.022 119.070 0.318 0.000 3.188 7 H HA 0.090 4.858 4.556 0.354 0.000 0.325 7 H C -2.258 173.408 175.328 0.564 0.000 1.033 7 H CA -0.121 56.224 56.048 0.494 0.000 1.443 7 H CB 4.232 34.456 29.762 0.772 0.000 1.968 7 H HN -0.185 8.359 8.280 0.440 0.000 0.449 8 D N 5.641 126.262 120.400 0.368 0.000 2.393 8 D HA 0.095 5.111 4.640 0.337 -0.173 0.232 8 D C -0.858 175.583 176.300 0.235 0.000 1.192 8 D CA 0.337 54.501 54.000 0.272 0.000 0.882 8 D CB -0.276 40.595 40.800 0.118 0.000 1.038 8 D HN 0.210 8.699 8.370 0.198 0.000 0.499 9 F N 5.343 125.260 119.950 -0.054 0.000 2.611 9 F HA 0.215 4.701 4.527 -0.068 0.000 0.324 9 F C -1.264 174.360 175.800 -0.292 0.000 1.061 9 F CA -1.332 56.562 58.000 -0.177 0.000 0.954 9 F CB 4.540 43.395 39.000 -0.243 0.000 1.301 9 F HN -0.427 7.980 8.300 0.179 0.000 0.482 10 S N 1.574 117.216 115.700 -0.097 0.000 2.532 10 S HA 0.356 4.748 4.470 -0.130 0.000 0.256 10 S C -0.493 174.084 174.600 -0.039 0.000 1.298 10 S CA -2.344 55.796 58.200 -0.100 0.000 1.166 10 S CB 0.206 63.344 63.200 -0.104 0.000 1.022 10 S HN 0.132 8.328 8.310 -0.191 0.000 0.480 11 A N 6.503 129.274 122.820 -0.082 0.000 2.667 11 A HA -0.251 4.226 4.320 -0.044 -0.184 0.225 11 A C -0.205 177.382 177.584 0.007 0.000 1.190 11 A CA 1.632 53.641 52.037 -0.046 0.000 0.961 11 A CB 0.145 19.102 19.000 -0.071 0.000 1.011 11 A HN 0.448 8.494 8.150 -0.173 0.000 0.503 12 T N 2.757 117.329 114.554 0.029 0.000 3.146 12 T HA -0.045 4.324 4.350 0.032 0.000 0.235 12 T C 0.505 175.223 174.700 0.031 0.000 0.985 12 T CA 1.075 63.199 62.100 0.040 0.000 1.265 12 T CB 1.307 70.212 68.868 0.063 0.000 0.946 12 T HN 0.356 8.957 8.240 0.029 -0.344 0.418 13 A N 0.841 123.686 122.820 0.042 0.000 2.286 13 A HA 0.173 4.512 4.320 0.032 0.000 0.286 13 A C 1.200 178.798 177.584 0.023 0.000 1.097 13 A CA -0.582 51.478 52.037 0.040 0.000 0.821 13 A CB 1.412 20.451 19.000 0.065 0.000 1.076 13 A HN -0.504 7.680 8.150 0.056 0.000 0.490 14 D N -1.516 118.894 120.400 0.017 0.000 2.178 14 D HA -0.258 4.381 4.640 -0.001 0.000 0.201 14 D C -0.182 176.117 176.300 -0.003 0.000 0.980 14 D CA 2.264 56.267 54.000 0.005 0.000 0.842 14 D CB 0.182 40.986 40.800 0.006 0.000 0.948 14 D HN 0.392 8.775 8.370 0.022 0.000 0.472 15 D N -6.495 113.909 120.400 0.007 0.000 2.319 15 D HA -0.139 4.481 4.640 -0.033 0.000 0.230 15 D C -0.630 175.640 176.300 -0.049 0.000 1.094 15 D CA -0.449 53.540 54.000 -0.017 0.000 0.856 15 D CB -1.420 39.384 40.800 0.006 0.000 0.915 15 D HN -0.116 8.247 8.370 0.026 0.023 0.517 16 E N -0.772 119.415 120.200 -0.022 0.000 2.092 16 E HA 0.149 4.454 4.350 -0.076 0.000 0.271 16 E C -1.321 175.246 176.600 -0.056 0.000 0.919 16 E CA -1.135 55.244 56.400 -0.035 0.000 0.760 16 E CB 1.239 30.949 29.700 0.017 0.000 1.106 16 E HN -0.501 7.632 8.360 -0.006 0.224 0.408 17 L N 7.073 128.257 121.223 -0.064 0.000 2.360 17 L HA 0.080 4.407 4.340 -0.022 0.000 0.276 17 L C -0.883 175.954 176.870 -0.054 0.000 1.121 17 L CA 0.269 55.098 54.840 -0.018 0.000 0.845 17 L CB 0.831 42.912 42.059 0.036 0.000 1.143 17 L HN 0.311 8.483 8.230 -0.095 0.000 0.452 18 S N 3.888 119.528 115.700 -0.101 0.000 2.681 18 S HA 0.491 4.599 4.470 -0.603 0.000 0.270 18 S C -1.120 173.391 174.600 -0.149 0.000 1.209 18 S CA -0.608 57.415 58.200 -0.295 0.000 0.988 18 S CB 1.058 64.159 63.200 -0.166 0.000 1.006 18 S HN 0.021 8.303 8.310 -0.046 0.000 0.558 19 F N -1.703 118.274 119.950 0.046 0.000 3.332 19 F HA 0.292 4.838 4.527 0.031 0.000 0.327 19 F C -2.381 173.468 175.800 0.081 0.000 1.128 19 F CA -0.963 57.065 58.000 0.047 0.000 0.854 19 F CB 1.435 40.453 39.000 0.029 0.000 1.500 19 F HN 0.329 8.281 8.300 -0.580 0.000 0.485 20 R N -0.725 120.045 120.500 0.450 0.000 2.778 20 R HA 0.379 5.197 4.340 0.267 -0.318 0.277 20 R C -0.648 175.842 176.300 0.318 0.000 0.977 20 R CA -1.950 54.330 56.100 0.300 0.000 0.950 20 R CB 3.569 33.967 30.300 0.162 0.000 1.165 20 R HN 0.123 8.654 8.270 0.434 0.000 0.474 21 K N 1.055 121.609 120.400 0.257 0.000 2.436 21 K HA -0.152 4.470 4.320 0.268 -0.141 0.275 21 K C -0.133 176.539 176.600 0.121 0.000 0.999 21 K CA 0.864 57.276 56.287 0.208 0.000 0.980 21 K CB -0.412 32.180 32.500 0.153 0.000 0.919 21 K HN 0.342 8.928 8.250 0.217 -0.206 0.484 22 T N -2.591 112.016 114.554 0.089 0.000 5.658 22 T HA -0.429 3.943 4.350 0.037 0.000 0.271 22 T C -0.453 174.265 174.700 0.029 0.000 2.170 22 T CA 1.476 63.605 62.100 0.048 0.000 3.657 22 T CB -1.126 67.769 68.868 0.046 0.000 0.929 22 T HN -0.051 8.246 8.240 0.102 0.003 1.134 23 Q N 0.302 120.118 119.800 0.026 0.000 2.373 23 Q HA -0.052 4.302 4.340 0.024 0.000 0.255 23 Q C -1.001 174.984 176.000 -0.025 0.000 0.980 23 Q CA 0.475 56.284 55.803 0.010 0.000 0.882 23 Q CB 1.526 30.280 28.738 0.026 0.000 1.249 23 Q HN -0.763 7.482 8.270 0.041 0.050 0.438 24 I N 0.926 121.488 120.570 -0.014 0.000 2.301 24 I HA 0.136 4.288 4.170 -0.031 0.000 0.292 24 I C -0.492 175.608 176.117 -0.028 0.000 1.046 24 I CA -1.018 60.269 61.300 -0.022 0.000 1.282 24 I CB -0.760 37.235 38.000 -0.008 0.000 1.409 24 I HN -0.091 8.119 8.210 0.000 0.000 0.484 25 L N 4.309 125.503 121.223 -0.048 0.000 2.334 25 L HA 0.545 4.867 4.340 -0.030 0.000 0.273 25 L C -1.297 175.555 176.870 -0.031 0.000 1.013 25 L CA -1.725 53.087 54.840 -0.046 0.000 0.816 25 L CB 1.897 43.906 42.059 -0.084 0.000 1.278 25 L HN 0.217 8.411 8.230 -0.060 0.000 0.431 26 K N 0.349 120.738 120.400 -0.019 0.000 2.234 26 K HA 0.226 4.542 4.320 -0.008 0.000 0.282 26 K C -1.190 175.407 176.600 -0.004 0.000 1.039 26 K CA -0.221 56.060 56.287 -0.010 0.000 0.928 26 K CB 1.811 34.306 32.500 -0.007 0.000 1.039 26 K HN -0.188 8.051 8.250 -0.018 0.000 0.470 27 I N 5.242 125.817 120.570 0.008 0.000 2.404 27 I HA 0.048 4.237 4.170 0.031 0.000 0.293 27 I C -1.092 175.036 176.117 0.019 0.000 0.992 27 I CA -0.968 60.350 61.300 0.031 0.000 1.149 27 I CB 1.951 39.994 38.000 0.071 0.000 1.315 27 I HN 0.294 8.508 8.210 0.007 0.000 0.446 28 L N 7.667 128.895 121.223 0.008 0.000 2.187 28 L HA 0.069 4.404 4.340 -0.010 0.000 0.197 28 L C -0.142 176.712 176.870 -0.026 0.000 1.090 28 L CA 1.823 56.656 54.840 -0.013 0.000 0.781 28 L CB 0.898 42.941 42.059 -0.026 0.000 0.956 28 L HN 0.578 8.815 8.230 0.011 0.000 0.463 29 N N -2.720 115.946 118.700 -0.056 0.000 2.397 29 N HA 0.177 4.882 4.740 -0.058 0.000 0.291 29 N C -1.939 173.455 175.510 -0.194 0.000 1.065 29 N CA -0.077 52.920 53.050 -0.089 0.000 0.884 29 N CB 3.176 41.611 38.487 -0.088 0.000 1.551 29 N HN -0.597 7.745 8.380 -0.063 0.000 0.487 30 M N -0.136 119.361 119.600 -0.171 0.000 2.190 30 M HA 0.480 4.510 4.480 -0.750 0.000 0.312 30 M C -1.222 174.975 176.300 -0.173 0.000 0.990 30 M CA 0.040 55.157 55.300 -0.306 0.000 0.927 30 M CB 1.188 33.809 32.600 0.035 0.000 1.571 30 M HN 0.298 8.537 8.290 -0.085 0.000 0.427 31 E N 4.353 124.423 120.200 -0.217 0.000 1.607 31 E HA -0.111 4.217 4.350 -0.037 0.000 0.241 31 E C -0.550 176.010 176.600 -0.068 0.000 1.061 31 E CA 1.518 57.867 56.400 -0.085 0.000 1.526 31 E CB -0.295 29.377 29.700 -0.046 0.000 4.156 31 E HN 0.095 8.224 8.360 -0.386 0.000 0.858 32 D N 0.161 120.513 120.400 -0.080 0.000 2.378 32 D HA -0.080 4.546 4.640 -0.024 0.000 0.227 32 D C -0.657 175.624 176.300 -0.031 0.000 1.012 32 D CA 1.003 54.978 54.000 -0.043 0.000 0.905 32 D CB 0.347 41.127 40.800 -0.034 0.000 0.895 32 D HN -0.177 8.131 8.370 -0.103 0.000 0.532 33 D N -1.020 119.336 120.400 -0.073 0.000 2.429 33 D HA 0.200 4.871 4.640 0.051 0.000 0.255 33 D C -0.590 175.746 176.300 0.061 0.000 1.257 33 D CA -0.372 53.626 54.000 -0.003 0.000 0.890 33 D CB 0.436 41.243 40.800 0.011 0.000 1.267 33 D HN -0.421 7.779 8.370 -0.156 0.077 0.521 34 S N 1.247 117.046 115.700 0.165 0.000 2.368 34 S HA -0.292 4.503 4.470 0.542 0.000 0.225 34 S C 0.772 175.617 174.600 0.408 0.000 1.030 34 S CA 2.964 61.369 58.200 0.342 0.000 0.999 34 S CB 0.402 63.706 63.200 0.174 0.000 0.844 34 S HN 0.240 8.612 8.310 0.103 0.000 0.459 35 N N -1.606 117.259 118.700 0.274 0.000 2.290 35 N HA -0.117 4.740 4.740 0.194 0.000 0.179 35 N C -0.576 175.198 175.510 0.440 0.000 1.016 35 N CA 1.410 54.608 53.050 0.248 0.000 0.871 35 N CB 0.162 38.718 38.487 0.114 0.000 0.987 35 N HN 0.006 8.506 8.380 0.200 0.000 0.431 36 W N -1.331 120.089 121.300 0.198 0.000 2.475 36 W HA 0.370 5.265 4.660 0.173 -0.132 0.317 36 W C -1.230 175.436 176.519 0.244 0.000 1.046 36 W CA -1.478 55.974 57.345 0.179 0.000 1.215 36 W CB 1.526 31.031 29.460 0.076 0.000 1.335 36 W HN -0.703 7.741 8.180 0.440 0.000 0.471 37 Y N 3.139 123.454 120.300 0.024 0.000 2.524 37 Y HA 0.150 4.705 4.550 0.009 0.000 0.344 37 Y C -0.925 174.894 175.900 -0.136 0.000 1.012 37 Y CA -1.216 56.863 58.100 -0.036 0.000 1.068 37 Y CB 4.738 43.185 38.460 -0.022 0.000 1.249 37 Y HN 0.112 8.535 8.280 0.238 0.000 0.468 38 R N 0.391 120.877 120.500 -0.023 0.000 2.246 38 R HA 0.609 5.039 4.340 -0.116 -0.159 0.332 38 R C -1.482 174.808 176.300 -0.017 0.000 0.974 38 R CA -1.445 54.614 56.100 -0.069 0.000 0.837 38 R CB 0.423 30.669 30.300 -0.091 0.000 1.145 38 R HN 0.488 8.707 8.270 -0.085 0.000 0.467 39 A N 4.416 127.220 122.820 -0.026 0.000 2.282 39 A HA 0.723 5.116 4.320 0.005 -0.071 0.324 39 A C -2.283 175.287 177.584 -0.023 0.000 1.119 39 A CA -2.194 49.835 52.037 -0.013 0.000 0.880 39 A CB 3.833 22.819 19.000 -0.023 0.000 1.294 39 A HN 0.300 8.415 8.150 -0.058 0.000 0.493 40 E N -1.979 118.211 120.200 -0.016 0.000 2.343 40 E HA 0.792 5.267 4.350 -0.016 -0.135 0.270 40 E C -2.130 174.465 176.600 -0.008 0.000 0.895 40 E CA -1.566 54.826 56.400 -0.013 0.000 0.767 40 E CB 5.006 34.699 29.700 -0.012 0.000 1.248 40 E HN 0.737 8.967 8.360 -0.013 0.122 0.440 41 L N 2.191 123.412 121.223 -0.003 0.000 2.614 41 L HA 0.350 4.691 4.340 0.002 0.000 0.264 41 L C -1.698 175.174 176.870 0.004 0.000 0.940 41 L CA -0.086 54.756 54.840 0.003 0.000 0.903 41 L CB 3.350 45.416 42.059 0.013 0.000 1.306 41 L HN 0.470 8.697 8.230 -0.005 0.000 0.410 42 D N 4.033 124.435 120.400 0.004 0.000 3.018 42 D HA -0.432 4.210 4.640 0.003 0.000 0.224 42 D C 0.671 176.971 176.300 0.001 0.000 1.185 42 D CA 1.340 55.342 54.000 0.003 0.000 0.858 42 D CB -0.365 40.439 40.800 0.006 0.000 1.112 42 D HN 0.689 9.061 8.370 0.004 0.000 0.415 43 G N -4.957 103.842 108.800 -0.001 0.000 2.238 43 G HA2 -0.477 3.519 3.960 -0.004 0.000 0.217 43 G HA3 -0.477 3.482 3.960 -0.003 0.000 0.217 43 G C -1.034 173.863 174.900 -0.006 0.000 0.996 43 G CA -0.219 44.879 45.100 -0.004 0.000 0.632 43 G HN 0.008 8.451 8.290 -0.002 -0.154 0.503 44 K N 2.730 123.127 120.400 -0.005 0.000 2.234 44 K HA 0.119 4.434 4.320 -0.009 0.000 0.282 44 K C -0.906 175.686 176.600 -0.013 0.000 1.039 44 K CA -0.512 55.770 56.287 -0.008 0.000 0.928 44 K CB 1.081 33.578 32.500 -0.004 0.000 1.039 44 K HN -0.003 8.074 8.250 -0.002 0.171 0.470 45 E N 3.467 123.655 120.200 -0.020 0.000 2.250 45 E HA 0.432 4.892 4.350 -0.027 -0.126 0.269 45 E C -0.340 176.235 176.600 -0.042 0.000 1.018 45 E CA -0.771 55.611 56.400 -0.030 0.000 0.873 45 E CB 2.278 31.958 29.700 -0.033 0.000 1.134 45 E HN 0.293 8.642 8.360 -0.019 0.000 0.403 46 G N -0.843 107.920 108.800 -0.062 0.000 2.523 46 G HA2 0.347 4.250 3.960 -0.096 0.000 0.291 46 G HA3 0.347 4.266 3.960 -0.070 0.000 0.291 46 G C -2.902 171.904 174.900 -0.157 0.000 1.450 46 G CA -0.081 44.964 45.100 -0.092 0.000 0.790 46 G HN 0.059 8.312 8.290 -0.061 0.000 0.496 47 L N -0.265 120.807 121.223 -0.251 0.000 2.325 47 L HA 0.823 5.035 4.340 -0.450 -0.142 0.279 47 L C -0.464 176.162 176.870 -0.406 0.000 1.054 47 L CA -1.088 53.464 54.840 -0.481 0.000 0.804 47 L CB 0.910 42.458 42.059 -0.852 0.000 1.200 47 L HN 0.089 8.190 8.230 -0.215 0.000 0.436 48 I N -3.735 116.577 120.570 -0.431 0.000 3.434 48 I HA 0.548 4.637 4.170 -0.136 0.000 0.317 48 I C -3.152 172.901 176.117 -0.106 0.000 1.230 48 I CA -3.544 57.646 61.300 -0.183 0.000 0.918 48 I CB 0.650 38.638 38.000 -0.020 0.000 1.337 48 I HN 0.324 8.223 8.210 -0.520 0.000 0.482 49 P HA 0.539 5.146 4.420 0.312 0.000 0.298 49 P C 0.195 177.567 177.300 0.121 0.000 1.365 49 P CA -1.398 61.797 63.100 0.157 0.000 0.835 49 P CB 0.051 31.797 31.700 0.077 0.000 0.948 50 S N 4.852 120.599 115.700 0.078 0.000 2.469 50 S HA -0.371 3.930 4.470 -0.281 0.000 0.238 50 S C 1.244 175.773 174.600 -0.118 0.000 0.998 50 S CA 2.631 60.711 58.200 -0.199 0.000 0.957 50 S CB -0.140 62.732 63.200 -0.545 0.000 0.764 50 S HN -0.087 8.344 8.310 0.203 0.000 0.514 51 N N 0.073 118.797 118.700 0.041 0.000 2.512 51 N HA -0.135 4.547 4.740 -0.097 0.000 0.183 51 N C 0.493 175.925 175.510 -0.131 0.000 1.073 51 N CA 1.577 54.602 53.050 -0.041 0.000 0.911 51 N CB -0.482 37.980 38.487 -0.042 0.000 0.964 51 N HN 0.271 8.689 8.380 0.140 0.046 0.447 52 Y N -4.182 116.001 120.300 -0.196 0.000 2.468 52 Y HA 0.054 4.455 4.550 -0.249 0.000 0.268 52 Y C -1.338 174.434 175.900 -0.213 0.000 1.177 52 Y CA -0.165 57.800 58.100 -0.224 0.000 1.265 52 Y CB -0.261 38.084 38.460 -0.192 0.000 1.103 52 Y HN -0.559 7.737 8.280 0.310 0.171 0.522 53 I N -6.836 113.684 120.570 -0.084 0.000 3.074 53 I HA 0.932 5.211 4.170 -0.105 -0.172 0.310 53 I C -1.758 174.280 176.117 -0.132 0.000 1.153 53 I CA -2.383 58.841 61.300 -0.126 0.000 0.993 53 I CB 4.264 42.158 38.000 -0.177 0.000 1.237 53 I HN -0.752 7.222 8.210 -0.087 0.184 0.443 54 E N -0.735 119.400 120.200 -0.108 0.000 2.366 54 E HA 0.436 4.713 4.350 -0.122 0.000 0.278 54 E C -1.017 175.531 176.600 -0.088 0.000 0.923 54 E CA -1.234 55.107 56.400 -0.098 0.000 0.761 54 E CB 4.736 34.400 29.700 -0.059 0.000 1.231 54 E HN -0.134 8.169 8.360 -0.094 0.000 0.443 55 M N 2.090 121.629 119.600 -0.102 0.000 2.268 55 M HA 0.148 4.586 4.480 -0.070 0.000 0.349 55 M C 0.163 176.409 176.300 -0.089 0.000 1.485 55 M CA 0.979 56.224 55.300 -0.092 0.000 1.094 55 M CB 0.237 32.776 32.600 -0.101 0.000 1.843 55 M HN 0.375 8.596 8.290 -0.115 0.000 0.460 56 K N 5.387 125.762 120.400 -0.041 0.000 3.100 56 K HA 0.053 4.397 4.320 0.041 0.000 0.256 56 K C -0.838 175.768 176.600 0.010 0.000 1.146 56 K CA 0.102 56.393 56.287 0.005 0.000 1.233 56 K CB -1.254 31.255 32.500 0.016 0.000 1.226 56 K HN 0.384 8.612 8.250 -0.037 0.000 0.442 57 N N -0.458 118.214 118.700 -0.045 0.000 2.765 57 N HA 0.196 4.946 4.740 0.018 0.000 0.277 57 N C -0.325 175.154 175.510 -0.052 0.000 1.750 57 N CA 0.042 53.077 53.050 -0.025 0.000 0.827 57 N CB 0.146 38.614 38.487 -0.032 0.000 1.200 57 N HN -0.583 7.629 8.380 -0.112 0.100 0.494 58 H N 1.456 120.523 119.070 -0.005 0.000 2.268 58 H HA -0.086 4.468 4.556 -0.005 0.000 0.304 58 H C 0.033 175.359 175.328 -0.003 0.000 1.064 58 H CA 1.795 57.840 56.048 -0.004 0.000 1.316 58 H CB 0.353 30.112 29.762 -0.005 0.000 1.386 58 H HN 0.015 8.406 8.280 0.184 0.000 0.496 59 D N 0.000 120.486 120.400 0.143 0.000 0.000 59 D HA 0.000 4.675 4.640 0.059 0.000 0.000 59 D CA 0.000 54.043 54.000 0.072 0.000 0.000 59 D CB 0.000 40.825 40.800 0.042 0.000 0.000 59 D HN 0.000 8.473 8.370 0.172 0.000 0.000