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 1zxh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYYLVVNKGQ NAFYETLTKA VDAETARNAF IQSLKDDGVQ GVWTYDDATK DATA SEQUENCE TFTVQA 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 4.501 4.480 0.035 0.000 0.227 1 M C 0.000 176.485 176.300 0.308 0.000 1.140 1 M CA 0.000 55.401 55.300 0.168 0.000 0.988 1 M CB 0.000 32.547 32.600 -0.089 0.000 1.302 2 Y N 0.072 120.309 120.300 -0.104 0.000 2.600 2 Y HA 0.128 4.652 4.550 -0.044 0.000 0.351 2 Y C -0.730 174.993 175.900 -0.295 0.000 1.042 2 Y CA -2.046 55.971 58.100 -0.138 0.000 1.333 2 Y CB -1.941 36.435 38.460 -0.141 0.000 1.172 2 Y HN 0.088 7.965 8.280 -0.673 0.000 0.517 3 Y N 1.618 122.043 120.300 0.209 0.000 2.524 3 Y HA 0.135 4.773 4.550 0.147 0.000 0.344 3 Y C -1.552 174.623 175.900 0.458 0.000 1.012 3 Y CA -1.363 56.891 58.100 0.257 0.000 1.068 3 Y CB 3.759 42.385 38.460 0.276 0.000 1.249 3 Y HN -0.528 7.982 8.280 0.384 0.000 0.468 4 L N -2.060 119.459 121.223 0.493 0.000 2.342 4 L HA 0.486 5.294 4.340 0.596 -0.110 0.271 4 L C -1.402 175.733 176.870 0.443 0.000 1.008 4 L CA -1.530 53.584 54.840 0.456 0.000 0.818 4 L CB 1.105 43.288 42.059 0.206 0.000 1.296 4 L HN 0.057 8.471 8.230 0.307 0.000 0.427 5 V N 2.179 122.289 119.914 0.327 0.000 2.823 5 V HA 0.948 5.460 4.120 0.291 -0.218 0.312 5 V C -1.850 174.282 176.094 0.064 0.000 1.072 5 V CA -3.277 59.139 62.300 0.194 0.000 0.937 5 V CB 4.273 36.074 31.823 -0.038 0.000 1.013 5 V HN 0.931 9.175 8.190 0.308 0.131 0.430 6 V N 2.705 122.679 119.914 0.102 0.000 2.447 6 V HA 0.473 4.699 4.120 0.003 -0.104 0.292 6 V C -2.655 173.525 176.094 0.144 0.000 1.021 6 V CA -2.369 59.975 62.300 0.073 0.000 0.850 6 V CB 1.533 33.395 31.823 0.064 0.000 1.005 6 V HN 0.971 9.144 8.190 0.155 0.110 0.426 7 N N 8.296 127.099 118.700 0.173 0.000 2.488 7 N HA 0.006 5.010 4.740 0.220 -0.131 0.274 7 N C -1.732 173.898 175.510 0.201 0.000 1.111 7 N CA 0.460 53.645 53.050 0.225 0.000 0.974 7 N CB 1.813 40.487 38.487 0.311 0.000 1.089 7 N HN 1.130 9.443 8.380 0.124 0.142 0.465 8 K N 6.449 126.949 120.400 0.167 0.000 2.613 8 K HA 0.413 4.845 4.320 0.187 0.000 0.248 8 K C -1.461 175.211 176.600 0.120 0.000 0.959 8 K CA -1.444 54.934 56.287 0.151 0.000 0.855 8 K CB 2.518 35.090 32.500 0.119 0.000 1.143 8 K HN -0.174 8.054 8.250 0.160 0.118 0.437 9 G N 5.619 114.490 108.800 0.118 0.000 3.267 9 G HA2 0.291 4.442 3.960 0.073 0.000 0.200 9 G HA3 0.291 4.293 3.960 0.071 0.000 0.200 9 G C -0.657 174.291 174.900 0.080 0.000 1.603 9 G CA 0.446 45.596 45.100 0.084 0.000 0.753 9 G HN -0.273 8.105 8.290 0.148 0.000 0.755 10 Q N -1.541 118.299 119.800 0.068 0.000 2.422 10 Q HA 0.177 4.557 4.340 0.066 0.000 0.255 10 Q C -0.008 176.037 176.000 0.076 0.000 0.864 10 Q CA 0.812 56.653 55.803 0.063 0.000 0.968 10 Q CB 1.981 30.744 28.738 0.042 0.000 1.130 10 Q HN 0.257 8.562 8.270 0.057 0.000 0.556 11 N N -1.220 117.521 118.700 0.069 0.000 2.595 11 N HA 0.250 5.055 4.740 0.110 0.000 0.291 11 N C -2.225 173.294 175.510 0.015 0.000 1.706 11 N CA 0.027 53.116 53.050 0.065 0.000 0.867 11 N CB 1.703 40.210 38.487 0.033 0.000 1.414 11 N HN -0.220 8.193 8.380 0.055 0.000 0.492 12 A N 0.284 123.127 122.820 0.038 0.000 2.518 12 A HA 0.213 4.338 4.320 -0.326 0.000 0.295 12 A C -2.751 174.848 177.584 0.026 0.000 1.052 12 A CA 0.000 51.976 52.037 -0.103 0.000 0.824 12 A CB 1.059 20.012 19.000 -0.078 0.000 1.325 12 A HN -0.051 8.174 8.150 0.126 0.000 0.394 13 F N 0.278 120.282 119.950 0.089 0.000 2.499 13 F HA 0.796 5.604 4.527 0.109 -0.215 0.333 13 F C -2.054 173.844 175.800 0.163 0.000 1.138 13 F CA -2.297 55.766 58.000 0.105 0.000 0.945 13 F CB 1.607 40.647 39.000 0.068 0.000 1.181 13 F HN -0.106 7.548 8.300 -1.078 0.000 0.435 14 Y N 4.840 125.224 120.300 0.139 0.000 2.386 14 Y HA 0.302 4.921 4.550 0.115 0.000 0.334 14 Y C -2.817 173.157 175.900 0.123 0.000 1.002 14 Y CA -0.921 57.237 58.100 0.097 0.000 1.068 14 Y CB 3.702 42.173 38.460 0.018 0.000 1.203 14 Y HN -0.185 8.295 8.280 0.333 0.000 0.443 15 E N 8.808 128.668 120.200 -0.566 0.000 2.272 15 E HA 0.621 4.767 4.350 -0.479 -0.084 0.269 15 E C -2.053 174.223 176.600 -0.540 0.000 0.877 15 E CA -1.997 54.115 56.400 -0.481 0.000 0.755 15 E CB 3.552 33.183 29.700 -0.115 0.000 1.192 15 E HN 0.086 8.220 8.360 -0.378 0.000 0.422 16 T N 0.777 115.109 114.554 -0.370 0.000 2.909 16 T HA 0.446 4.784 4.350 -0.020 0.000 0.299 16 T C -1.482 173.430 174.700 0.353 0.000 1.073 16 T CA -1.058 61.026 62.100 -0.027 0.000 0.999 16 T CB 2.744 71.653 68.868 0.069 0.000 1.098 16 T HN 0.484 8.449 8.240 -0.310 0.089 0.477 17 L N -0.214 121.229 121.223 0.366 0.000 2.343 17 L HA 0.879 5.778 4.340 0.673 -0.155 0.278 17 L C -1.084 175.888 176.870 0.170 0.000 0.996 17 L CA -0.958 54.118 54.840 0.394 0.000 0.831 17 L CB 1.985 44.163 42.059 0.198 0.000 1.232 17 L HN 0.285 8.651 8.230 0.228 0.000 0.413 18 T N 3.398 117.840 114.554 -0.186 0.000 2.903 18 T HA 0.230 4.489 4.350 -0.151 0.000 0.299 18 T C -0.940 173.530 174.700 -0.384 0.000 1.093 18 T CA -1.785 60.093 62.100 -0.369 0.000 1.002 18 T CB 2.564 71.182 68.868 -0.416 0.000 1.127 18 T HN -0.112 7.876 8.240 -0.420 0.000 0.488 19 K N 5.702 125.999 120.400 -0.171 0.000 2.416 19 K HA -0.074 4.485 4.320 0.195 -0.122 0.283 19 K C -0.281 176.310 176.600 -0.015 0.000 1.037 19 K CA 0.418 56.712 56.287 0.011 0.000 0.995 19 K CB -0.860 31.646 32.500 0.010 0.000 0.938 19 K HN 0.447 8.604 8.250 -0.155 0.000 0.475 20 A N 4.665 127.539 122.820 0.089 0.000 2.545 20 A HA 0.245 4.574 4.320 0.015 0.000 0.263 20 A C -0.516 177.130 177.584 0.104 0.000 1.202 20 A CA -0.281 51.797 52.037 0.067 0.000 0.959 20 A CB 0.692 19.745 19.000 0.088 0.000 1.124 20 A HN 0.932 9.068 8.150 0.221 0.146 0.543 21 V N -4.093 115.899 119.914 0.130 0.000 0.558 21 V HA -0.577 3.599 4.120 0.093 0.000 0.092 21 V C -0.296 175.844 176.094 0.076 0.000 2.022 21 V CA 3.276 65.631 62.300 0.091 0.000 3.478 21 V CB -0.380 31.481 31.823 0.064 0.000 0.770 21 V HN 0.205 8.502 8.190 0.179 0.000 0.801 22 D N -2.636 117.812 120.400 0.080 0.000 2.723 22 D HA 0.198 4.886 4.640 0.081 0.000 0.247 22 D C -0.100 176.219 176.300 0.032 0.000 1.134 22 D CA -1.480 52.559 54.000 0.066 0.000 1.099 22 D CB 2.003 42.822 40.800 0.032 0.000 1.287 22 D HN -0.246 8.104 8.370 0.073 0.064 0.634 23 A N -0.982 121.814 122.820 -0.040 0.000 1.849 23 A HA 0.031 4.049 4.320 -0.503 0.000 0.214 23 A C 1.348 178.827 177.584 -0.176 0.000 1.269 23 A CA 3.082 54.984 52.037 -0.225 0.000 0.605 23 A CB 0.180 19.091 19.000 -0.149 0.000 0.937 23 A HN 0.289 8.437 8.150 -0.004 0.000 0.461 24 E N -2.201 117.954 120.200 -0.076 0.000 2.267 24 E HA -0.302 4.033 4.350 -0.024 0.000 0.197 24 E C 1.869 178.475 176.600 0.010 0.000 0.998 24 E CA 3.637 60.023 56.400 -0.023 0.000 0.830 24 E CB -1.283 28.417 29.700 -0.000 0.000 0.751 24 E HN 0.501 8.828 8.360 -0.054 0.000 0.491 25 T N 1.046 115.605 114.554 0.009 0.000 2.857 25 T HA -0.227 4.146 4.350 0.038 0.000 0.266 25 T C 1.322 176.066 174.700 0.072 0.000 1.048 25 T CA 3.961 66.083 62.100 0.037 0.000 1.139 25 T CB -0.579 68.312 68.868 0.038 0.000 0.874 25 T HN 0.113 8.292 8.240 -0.009 0.055 0.455 26 A N 1.005 123.861 122.820 0.059 0.000 2.067 26 A HA -0.170 4.279 4.320 0.215 0.000 0.217 26 A C 1.619 179.336 177.584 0.222 0.000 1.156 26 A CA 2.341 54.477 52.037 0.165 0.000 0.683 26 A CB -0.550 18.513 19.000 0.105 0.000 0.808 26 A HN 0.232 8.234 8.150 -0.013 0.141 0.455 27 R N -1.451 119.133 120.500 0.141 0.000 2.075 27 R HA -0.171 4.462 4.340 0.488 0.000 0.226 27 R C 1.912 178.331 176.300 0.199 0.000 1.114 27 R CA 2.351 58.605 56.100 0.257 0.000 0.972 27 R CB -0.032 30.343 30.300 0.125 0.000 0.869 27 R HN 0.281 8.395 8.270 0.045 0.183 0.437 28 N N -2.559 116.199 118.700 0.097 0.000 2.349 28 N HA 0.017 4.751 4.740 -0.010 0.000 0.180 28 N C 1.397 176.928 175.510 0.034 0.000 1.024 28 N CA 2.621 55.690 53.050 0.032 0.000 0.869 28 N CB 1.489 39.988 38.487 0.020 0.000 1.022 28 N HN 0.192 8.500 8.380 0.085 0.123 0.433 29 A N 0.456 123.324 122.820 0.080 0.000 1.855 29 A HA -0.231 4.123 4.320 0.057 0.000 0.215 29 A C 1.507 179.199 177.584 0.180 0.000 1.191 29 A CA 3.139 55.233 52.037 0.094 0.000 0.613 29 A CB -0.574 18.476 19.000 0.083 0.000 0.829 29 A HN 0.410 8.494 8.150 0.085 0.117 0.442 30 F N -0.415 119.563 119.950 0.046 0.000 2.113 30 F HA -0.251 4.327 4.527 0.084 0.000 0.297 30 F C 1.568 177.374 175.800 0.010 0.000 1.103 30 F CA 0.687 58.739 58.000 0.087 0.000 1.248 30 F CB -0.257 38.800 39.000 0.095 0.000 0.999 30 F HN -0.889 7.513 8.300 0.323 0.092 0.475 31 I N -0.788 119.727 120.570 -0.092 0.000 2.300 31 I HA -0.665 2.358 4.170 -1.911 0.000 0.252 31 I C 1.547 177.371 176.117 -0.488 0.000 1.119 31 I CA 3.833 64.555 61.300 -0.963 0.000 1.384 31 I CB -0.101 37.263 38.000 -1.059 0.000 1.062 31 I HN -0.562 7.740 8.210 0.154 0.000 0.426 32 Q N -1.364 118.313 119.800 -0.205 0.000 2.046 32 Q HA -0.316 3.917 4.340 -0.178 0.000 0.200 32 Q C 2.701 178.656 176.000 -0.075 0.000 0.975 32 Q CA 3.724 59.449 55.803 -0.130 0.000 0.836 32 Q CB -0.635 28.068 28.738 -0.058 0.000 0.896 32 Q HN -0.421 7.758 8.270 -0.114 0.023 0.428 33 S N 0.317 116.034 115.700 0.028 0.000 2.371 33 S HA -0.191 4.306 4.470 0.044 0.000 0.224 33 S C 2.206 176.857 174.600 0.084 0.000 1.029 33 S CA 3.060 61.316 58.200 0.094 0.000 0.978 33 S CB -0.249 63.083 63.200 0.219 0.000 0.833 33 S HN -0.686 7.672 8.310 0.081 0.000 0.466 34 L N 0.830 122.082 121.223 0.048 0.000 2.083 34 L HA -0.048 4.472 4.340 0.301 0.000 0.209 34 L C 1.114 177.970 176.870 -0.023 0.000 1.083 34 L CA 3.280 58.151 54.840 0.052 0.000 0.752 34 L CB -0.645 41.289 42.059 -0.207 0.000 0.899 34 L HN 0.758 8.892 8.230 0.037 0.118 0.433 35 K N -1.336 118.952 120.400 -0.186 0.000 2.228 35 K HA -0.255 3.993 4.320 -0.188 -0.040 0.202 35 K C 1.920 178.410 176.600 -0.183 0.000 1.051 35 K CA 3.302 59.462 56.287 -0.211 0.000 0.960 35 K CB -0.483 31.853 32.500 -0.273 0.000 0.743 35 K HN -0.125 7.784 8.250 -0.239 0.198 0.458 36 D N -1.056 119.259 120.400 -0.141 0.000 2.228 36 D HA -0.232 4.339 4.640 -0.114 0.000 0.203 36 D C 1.036 177.225 176.300 -0.184 0.000 0.988 36 D CA 2.858 56.785 54.000 -0.121 0.000 0.864 36 D CB -0.022 40.742 40.800 -0.059 0.000 0.928 36 D HN -0.090 7.972 8.370 -0.113 0.240 0.469 37 D N -2.949 117.265 120.400 -0.310 0.000 2.269 37 D HA 0.108 4.517 4.640 -0.385 0.000 0.220 37 D C 0.679 176.632 176.300 -0.580 0.000 0.962 37 D CA 1.314 54.968 54.000 -0.576 0.000 0.884 37 D CB 1.582 41.641 40.800 -1.235 0.000 1.023 37 D HN -0.745 7.313 8.370 -0.268 0.151 0.484 38 G N -0.703 107.785 108.800 -0.521 0.000 4.951 38 G HA2 0.328 4.143 3.960 -0.242 0.000 0.282 38 G HA3 0.328 4.160 3.960 -0.214 0.000 0.282 38 G C -0.038 174.772 174.900 -0.149 0.000 1.301 38 G CA -0.375 44.561 45.100 -0.273 0.000 0.975 38 G HN -0.346 7.648 8.290 -0.494 0.000 0.589 39 V N 2.146 121.962 119.914 -0.164 0.000 2.324 39 V HA -0.414 3.603 4.120 -0.173 0.000 0.250 39 V C 0.038 176.067 176.094 -0.108 0.000 1.060 39 V CA 2.737 64.950 62.300 -0.145 0.000 1.042 39 V CB 0.265 32.006 31.823 -0.137 0.000 0.650 39 V HN 0.283 8.346 8.190 -0.186 0.015 0.450 40 Q N -3.885 115.863 119.800 -0.087 0.000 2.294 40 Q HA -0.295 4.010 4.340 -0.058 0.000 0.215 40 Q C 0.900 176.876 176.000 -0.041 0.000 1.000 40 Q CA 1.747 57.515 55.803 -0.059 0.000 0.916 40 Q CB -0.740 27.969 28.738 -0.049 0.000 0.932 40 Q HN 0.161 8.362 8.270 -0.098 0.010 0.420 41 G N -4.734 104.046 108.800 -0.034 0.000 2.471 41 G HA2 0.239 4.267 3.960 0.002 0.000 0.332 41 G HA3 0.239 4.211 3.960 0.031 0.006 0.332 41 G C -2.868 172.013 174.900 -0.031 0.000 1.176 41 G CA -1.333 43.765 45.100 -0.004 0.000 0.949 41 G HN -0.515 7.695 8.290 -0.044 0.053 0.488 42 V N 0.450 120.365 119.914 0.003 0.000 2.555 42 V HA 0.470 4.510 4.120 -0.133 0.000 0.302 42 V C -1.165 175.004 176.094 0.125 0.000 1.038 42 V CA -2.501 59.787 62.300 -0.020 0.000 0.887 42 V CB 3.347 35.162 31.823 -0.014 0.000 0.991 42 V HN 0.694 8.791 8.190 0.033 0.113 0.434 43 W N 7.037 128.356 121.300 0.033 0.000 2.436 43 W HA 0.822 5.878 4.660 0.087 -0.343 0.347 43 W C -1.203 175.391 176.519 0.126 0.000 1.136 43 W CA -3.871 53.526 57.345 0.086 0.000 1.286 43 W CB 1.456 30.976 29.460 0.101 0.000 1.253 43 W HN 0.016 8.107 8.180 -0.148 0.000 0.617 44 T N 1.974 116.801 114.554 0.456 0.000 3.009 44 T HA 0.079 4.647 4.350 0.363 0.000 0.346 44 T C -1.301 173.495 174.700 0.159 0.000 1.092 44 T CA -0.640 61.634 62.100 0.290 0.000 1.080 44 T CB 0.430 69.404 68.868 0.177 0.000 1.037 44 T HN -0.292 8.256 8.240 0.392 -0.073 0.487 45 Y N 7.899 128.165 120.300 -0.057 0.000 2.299 45 Y HA 0.323 4.868 4.550 -0.283 -0.164 0.326 45 Y C -1.370 174.422 175.900 -0.181 0.000 1.164 45 Y CA -1.257 56.683 58.100 -0.266 0.000 1.234 45 Y CB 1.765 39.873 38.460 -0.585 0.000 1.219 45 Y HN 0.164 8.626 8.280 0.304 0.000 0.497 46 D N 5.084 124.906 120.400 -0.964 0.000 2.326 46 D HA 0.160 4.508 4.640 -0.487 0.000 0.248 46 D C -0.789 174.748 176.300 -1.273 0.000 1.001 46 D CA -1.590 51.929 54.000 -0.801 0.000 0.961 46 D CB 3.535 44.080 40.800 -0.424 0.000 1.183 46 D HN -0.165 7.657 8.370 -0.913 0.000 0.502 47 D N 1.578 121.628 120.400 -0.583 0.000 2.262 47 D HA -0.056 4.392 4.640 -0.320 0.000 0.212 47 D C 0.954 177.133 176.300 -0.202 0.000 0.964 47 D CA 1.869 55.686 54.000 -0.305 0.000 0.875 47 D CB 0.281 41.042 40.800 -0.065 0.000 0.996 47 D HN 0.063 8.216 8.370 -0.362 0.000 0.497 48 A N -0.857 121.847 122.820 -0.194 0.000 1.940 48 A HA -0.160 4.104 4.320 -0.094 0.000 0.219 48 A C 0.706 178.203 177.584 -0.146 0.000 1.176 48 A CA 2.568 54.525 52.037 -0.134 0.000 0.631 48 A CB -0.195 18.736 19.000 -0.115 0.000 0.814 48 A HN -0.112 7.910 8.150 -0.212 0.000 0.446 49 T N -7.204 107.221 114.554 -0.215 0.000 3.042 49 T HA -0.068 4.202 4.350 -0.134 0.000 0.245 49 T C 0.319 174.901 174.700 -0.197 0.000 1.029 49 T CA -0.078 61.908 62.100 -0.190 0.000 1.120 49 T CB 1.252 70.003 68.868 -0.195 0.000 0.917 49 T HN -0.336 7.713 8.240 -0.293 0.016 0.467 50 K N -1.969 118.235 120.400 -0.326 0.000 3.263 50 K HA -0.314 4.070 4.320 -0.064 -0.103 0.277 50 K C -1.958 174.625 176.600 -0.028 0.000 1.207 50 K CA 0.824 57.074 56.287 -0.061 0.000 0.818 50 K CB -2.642 29.884 32.500 0.043 0.000 1.313 50 K HN -0.237 7.581 8.250 -0.532 0.112 0.512 51 T N -4.465 109.860 114.554 -0.383 0.000 2.912 51 T HA 0.839 5.155 4.350 -0.299 -0.145 0.299 51 T C -1.311 173.144 174.700 -0.408 0.000 1.052 51 T CA -1.843 60.071 62.100 -0.310 0.000 0.996 51 T CB 2.870 71.665 68.868 -0.122 0.000 1.070 51 T HN -0.704 7.162 8.240 -0.624 0.000 0.465 52 F N 0.968 120.828 119.950 -0.150 0.000 2.470 52 F HA 0.419 5.010 4.527 -0.238 -0.206 0.329 52 F C -0.748 174.974 175.800 -0.130 0.000 1.072 52 F CA -2.583 55.179 58.000 -0.397 0.000 0.989 52 F CB 1.918 39.941 39.000 -1.627 0.000 1.193 52 F HN 0.295 8.545 8.300 -0.082 0.000 0.481 53 T N 3.764 118.462 114.554 0.241 0.000 2.912 53 T HA 0.274 4.873 4.350 0.222 -0.115 0.326 53 T C -0.983 173.926 174.700 0.349 0.000 1.080 53 T CA -1.257 60.991 62.100 0.247 0.000 1.000 53 T CB 1.377 70.332 68.868 0.145 0.000 1.008 53 T HN 0.273 8.738 8.240 0.240 -0.081 0.473 54 V N 8.671 128.812 119.914 0.378 0.000 2.341 54 V HA -0.115 4.336 4.120 0.320 -0.139 0.248 54 V C -1.380 174.825 176.094 0.183 0.000 1.107 54 V CA 0.582 63.056 62.300 0.290 0.000 1.069 54 V CB -0.758 31.195 31.823 0.217 0.000 1.177 54 V HN 0.696 9.038 8.190 0.363 0.067 0.492 55 Q N 8.318 128.211 119.800 0.156 0.000 2.293 55 Q HA 0.397 4.911 4.340 0.115 -0.104 0.261 55 Q C -2.028 174.017 176.000 0.074 0.000 0.960 55 Q CA -1.399 54.471 55.803 0.112 0.000 0.882 55 Q CB 3.281 32.084 28.738 0.108 0.000 1.275 55 Q HN 0.549 8.839 8.270 0.179 0.087 0.445 56 A N 0.000 122.855 122.820 0.058 0.000 0.000 56 A HA 0.000 4.334 4.320 0.023 0.000 0.000 56 A CA 0.000 52.056 52.037 0.032 0.000 0.000 56 A CB 0.000 19.010 19.000 0.017 0.000 0.000 56 A HN 0.000 8.191 8.150 0.068 0.000 0.000