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 1gb4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTTFKLIING KTLKGEITIE AVDAAEAEKI FKQYANDNGI DGEWTYDDAT DATA SEQUENCE KTFTVTE 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 4.464 4.480 -0.027 0.000 0.227 1 M C 0.000 176.256 176.300 -0.073 0.000 1.140 1 M CA 0.000 55.278 55.300 -0.037 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.036 0.000 1.302 2 T N 7.564 122.076 114.554 -0.069 0.000 3.471 2 T HA 0.238 4.427 4.350 -0.267 0.000 0.355 2 T C -1.798 172.793 174.700 -0.182 0.000 1.775 2 T CA -0.493 61.514 62.100 -0.156 0.000 1.305 2 T CB -0.143 68.724 68.868 -0.002 0.000 1.171 2 T HN 0.300 8.522 8.240 -0.031 0.000 0.776 3 T N 6.760 121.184 114.554 -0.216 0.000 2.811 3 T HA 0.268 4.801 4.350 0.010 -0.177 0.309 3 T C -0.985 173.654 174.700 -0.102 0.000 1.005 3 T CA -0.108 61.942 62.100 -0.084 0.000 0.955 3 T CB 0.102 68.947 68.868 -0.038 0.000 0.970 3 T HN -0.125 7.981 8.240 -0.223 0.000 0.496 4 F N 7.631 127.732 119.950 0.252 0.000 2.377 4 F HA 0.134 4.994 4.527 0.362 -0.116 0.328 4 F C -0.638 175.474 175.800 0.519 0.000 1.094 4 F CA -0.350 57.910 58.000 0.433 0.000 1.093 4 F CB 2.508 41.881 39.000 0.621 0.000 1.214 4 F HN 0.688 9.212 8.300 0.373 0.000 0.518 5 K N -0.843 119.916 120.400 0.599 0.000 2.380 5 K HA 0.418 5.136 4.320 0.414 -0.149 0.243 5 K C -0.835 175.645 176.600 -0.201 0.000 1.071 5 K CA -1.899 54.566 56.287 0.296 0.000 0.942 5 K CB 3.187 35.783 32.500 0.161 0.000 1.324 5 K HN 0.232 8.856 8.250 0.623 0.000 0.517 6 L N -1.027 120.010 121.223 -0.309 0.000 2.753 6 L HA 0.247 4.378 4.340 -0.349 0.000 0.259 6 L C -2.345 174.408 176.870 -0.195 0.000 0.958 6 L CA 0.378 54.920 54.840 -0.497 0.000 0.955 6 L CB 2.178 43.486 42.059 -1.251 0.000 1.317 6 L HN 0.120 8.291 8.230 -0.098 0.000 0.436 7 I N 8.007 128.496 120.570 -0.135 0.000 2.396 7 I HA 0.340 4.716 4.170 -0.058 -0.241 0.289 7 I C -0.642 175.398 176.117 -0.129 0.000 1.056 7 I CA -0.226 61.018 61.300 -0.093 0.000 1.365 7 I CB 1.039 38.993 38.000 -0.077 0.000 1.407 7 I HN -0.211 7.926 8.210 -0.121 0.000 0.509 8 I N 6.789 127.307 120.570 -0.085 0.000 2.337 8 I HA 0.043 4.224 4.170 -0.188 -0.123 0.291 8 I C -0.510 175.546 176.117 -0.101 0.000 1.046 8 I CA -1.783 59.452 61.300 -0.108 0.000 1.324 8 I CB -1.576 36.405 38.000 -0.033 0.000 1.409 8 I HN -0.303 7.882 8.210 -0.042 0.000 0.494 9 N N 9.008 127.625 118.700 -0.137 0.000 3.301 9 N HA 0.120 4.816 4.740 -0.074 0.000 0.289 9 N C -1.674 173.785 175.510 -0.085 0.000 1.343 9 N CA -1.210 51.781 53.050 -0.099 0.000 1.136 9 N CB 0.122 38.543 38.487 -0.110 0.000 1.402 9 N HN 0.136 8.284 8.380 -0.200 0.113 0.516 10 G N -0.537 108.224 108.800 -0.065 0.000 2.576 10 G HA2 0.121 4.055 3.960 -0.042 0.000 0.290 10 G HA3 0.121 4.048 3.960 -0.054 0.000 0.290 10 G C -2.316 172.564 174.900 -0.033 0.000 1.442 10 G CA -0.048 45.023 45.100 -0.049 0.000 0.792 10 G HN -0.899 7.311 8.290 -0.059 0.045 0.491 11 K N -4.371 116.015 120.400 -0.024 0.000 2.152 11 K HA -0.239 4.072 4.320 -0.015 0.000 0.206 11 K C 0.368 176.958 176.600 -0.017 0.000 1.048 11 K CA 1.770 58.047 56.287 -0.017 0.000 0.933 11 K CB -0.185 32.307 32.500 -0.013 0.000 0.721 11 K HN 0.200 8.436 8.250 -0.023 0.000 0.447 12 T N -0.885 113.656 114.554 -0.021 0.000 2.832 12 T HA -0.029 4.310 4.350 -0.019 0.000 0.296 12 T C 0.055 174.741 174.700 -0.024 0.000 0.968 12 T CA 0.293 62.379 62.100 -0.023 0.000 1.107 12 T CB 0.368 69.219 68.868 -0.028 0.000 0.916 12 T HN -0.735 7.474 8.240 -0.024 0.017 0.517 13 L N 2.881 124.096 121.223 -0.015 0.000 0.592 13 L HA -0.247 4.106 4.340 0.023 0.000 0.356 13 L C -1.697 175.181 176.870 0.013 0.000 0.995 13 L CA 1.201 56.046 54.840 0.009 0.000 1.223 13 L CB 0.183 42.245 42.059 0.005 0.000 0.013 13 L HN 0.338 8.559 8.230 -0.014 0.000 0.094 14 K N -1.872 118.548 120.400 0.033 0.000 2.556 14 K HA 0.172 4.493 4.320 0.003 0.000 0.322 14 K C -1.658 174.960 176.600 0.031 0.000 1.420 14 K CA -0.292 56.006 56.287 0.018 0.000 1.044 14 K CB 0.408 32.913 32.500 0.008 0.000 1.427 14 K HN 0.192 8.478 8.250 0.059 0.000 0.509 15 G N 2.484 111.305 108.800 0.035 0.000 2.335 15 G HA2 -0.043 3.931 3.960 0.024 0.000 0.291 15 G HA3 -0.043 3.950 3.960 0.055 0.000 0.291 15 G C -2.895 172.026 174.900 0.035 0.000 1.261 15 G CA 0.810 45.933 45.100 0.039 0.000 0.871 15 G HN -0.157 8.150 8.290 0.028 0.000 0.491 16 E N -0.738 119.487 120.200 0.040 0.000 3.374 16 E HA 0.308 4.828 4.350 0.006 -0.166 0.223 16 E C -1.080 175.561 176.600 0.069 0.000 1.210 16 E CA -1.183 55.237 56.400 0.033 0.000 0.987 16 E CB 0.772 30.485 29.700 0.022 0.000 1.322 16 E HN 0.123 8.510 8.360 0.045 0.000 0.404 17 I N 3.628 124.253 120.570 0.091 0.000 2.671 17 I HA -0.184 4.029 4.170 0.072 0.000 0.285 17 I C -0.985 175.247 176.117 0.192 0.000 1.148 17 I CA 0.274 61.630 61.300 0.093 0.000 1.386 17 I CB 0.835 38.833 38.000 -0.004 0.000 1.406 17 I HN 0.050 8.318 8.210 0.096 0.000 0.540 18 T N 8.123 122.765 114.554 0.147 0.000 2.869 18 T HA 0.343 5.065 4.350 0.326 -0.177 0.295 18 T C -0.320 174.459 174.700 0.133 0.000 0.987 18 T CA -1.430 60.790 62.100 0.199 0.000 1.109 18 T CB 0.726 69.661 68.868 0.112 0.000 0.932 18 T HN -0.193 8.104 8.240 0.094 0.000 0.518 19 I N -0.971 119.695 120.570 0.160 0.000 2.802 19 I HA 0.497 4.649 4.170 -0.031 0.000 0.298 19 I C -2.465 173.675 176.117 0.039 0.000 1.176 19 I CA -1.758 59.531 61.300 -0.017 0.000 1.025 19 I CB 4.311 42.138 38.000 -0.288 0.000 1.243 19 I HN 0.902 9.200 8.210 0.334 0.112 0.424 20 E N 4.030 124.232 120.200 0.003 0.000 2.313 20 E HA 0.679 5.300 4.350 0.059 -0.235 0.272 20 E C -0.873 175.757 176.600 0.049 0.000 1.038 20 E CA -1.196 55.226 56.400 0.036 0.000 0.863 20 E CB 1.378 31.082 29.700 0.006 0.000 1.060 20 E HN 0.071 8.414 8.360 -0.029 0.000 0.402 21 A N 1.609 124.502 122.820 0.121 0.000 2.608 21 A HA 0.267 4.608 4.320 0.035 0.000 0.292 21 A C -1.732 175.936 177.584 0.141 0.000 1.066 21 A CA -1.037 51.065 52.037 0.108 0.000 0.676 21 A CB 3.231 22.308 19.000 0.129 0.000 1.277 21 A HN 0.110 8.347 8.150 0.144 0.000 0.413 22 V N -1.062 118.901 119.914 0.081 0.000 2.380 22 V HA -0.262 3.899 4.120 0.068 0.000 0.251 22 V C -1.170 175.009 176.094 0.141 0.000 1.063 22 V CA 2.387 64.735 62.300 0.079 0.000 1.055 22 V CB -0.194 31.650 31.823 0.034 0.000 0.657 22 V HN 0.466 8.680 8.190 0.040 0.000 0.455 23 D N -6.245 114.258 120.400 0.172 0.000 2.692 23 D HA 0.063 4.955 4.640 0.420 0.000 0.303 23 D C -0.847 175.472 176.300 0.032 0.000 1.278 23 D CA -0.545 53.599 54.000 0.240 0.000 0.852 23 D CB 1.195 42.046 40.800 0.084 0.000 1.375 23 D HN -0.656 7.770 8.370 0.114 0.012 0.453 24 A N 0.122 122.721 122.820 -0.368 0.000 1.972 24 A HA -0.309 2.258 4.320 -2.923 0.000 0.219 24 A C 1.224 178.472 177.584 -0.559 0.000 1.169 24 A CA 3.253 54.446 52.037 -1.406 0.000 0.635 24 A CB -0.413 17.789 19.000 -1.329 0.000 0.810 24 A HN 0.533 8.697 8.150 0.023 0.000 0.446 25 A N -1.485 121.134 122.820 -0.335 0.000 1.873 25 A HA -0.304 3.895 4.320 -0.201 0.000 0.218 25 A C 2.289 179.742 177.584 -0.218 0.000 1.193 25 A CA 3.109 55.016 52.037 -0.217 0.000 0.629 25 A CB -0.856 18.062 19.000 -0.136 0.000 0.826 25 A HN 0.250 8.220 8.150 -0.274 0.016 0.447 26 E N -1.535 118.558 120.200 -0.179 0.000 2.077 26 E HA -0.325 3.933 4.350 -0.154 0.000 0.193 26 E C 2.110 178.572 176.600 -0.230 0.000 0.989 26 E CA 2.743 59.046 56.400 -0.161 0.000 0.800 26 E CB -0.218 29.428 29.700 -0.090 0.000 0.746 26 E HN -0.341 7.933 8.360 -0.144 0.000 0.452 27 A N 0.098 122.762 122.820 -0.260 0.000 1.892 27 A HA -0.402 3.718 4.320 -0.333 0.000 0.218 27 A C 1.623 178.979 177.584 -0.380 0.000 1.188 27 A CA 3.609 55.471 52.037 -0.293 0.000 0.631 27 A CB -1.010 17.893 19.000 -0.161 0.000 0.822 27 A HN -0.211 7.717 8.150 -0.255 0.070 0.447 28 E N -2.913 116.890 120.200 -0.662 0.000 2.118 28 E HA -0.471 3.310 4.350 -0.947 0.000 0.195 28 E C 2.221 178.562 176.600 -0.432 0.000 0.992 28 E CA 3.641 59.597 56.400 -0.740 0.000 0.804 28 E CB -0.068 29.305 29.700 -0.545 0.000 0.741 28 E HN 0.088 8.080 8.360 -0.614 0.000 0.458 29 K N -1.247 118.953 120.400 -0.335 0.000 2.001 29 K HA -0.244 3.899 4.320 -0.294 0.000 0.208 29 K C 2.725 179.196 176.600 -0.214 0.000 1.048 29 K CA 2.370 58.499 56.287 -0.264 0.000 0.932 29 K CB -0.419 31.960 32.500 -0.201 0.000 0.715 29 K HN -0.846 7.095 8.250 -0.319 0.118 0.437 30 I N -0.947 119.474 120.570 -0.247 0.000 2.264 30 I HA -0.496 3.573 4.170 -0.168 0.000 0.248 30 I C 2.329 178.332 176.117 -0.190 0.000 1.111 30 I CA 3.992 65.135 61.300 -0.261 0.000 1.382 30 I CB -0.147 37.603 38.000 -0.416 0.000 1.060 30 I HN 0.205 8.249 8.210 -0.277 0.000 0.418 31 F N -0.802 119.106 119.950 -0.069 0.000 2.206 31 F HA -0.289 4.384 4.527 0.243 0.000 0.298 31 F C 1.863 177.842 175.800 0.298 0.000 1.090 31 F CA 3.036 61.142 58.000 0.177 0.000 1.323 31 F CB -0.475 38.602 39.000 0.129 0.000 1.028 31 F HN 0.509 8.474 8.300 -0.227 0.199 0.492 32 K N -4.895 115.490 120.400 -0.025 0.000 2.525 32 K HA -0.143 4.002 4.320 -0.292 0.000 0.192 32 K C 0.752 177.323 176.600 -0.049 0.000 1.029 32 K CA 1.356 57.448 56.287 -0.326 0.000 1.029 32 K CB -0.771 31.278 32.500 -0.752 0.000 0.814 32 K HN 0.391 8.330 8.250 -0.172 0.207 0.503 33 Q N -0.853 118.976 119.800 0.047 0.000 2.481 33 Q HA -0.021 4.322 4.340 0.005 0.000 0.219 33 Q C 1.184 177.255 176.000 0.118 0.000 0.920 33 Q CA 1.922 57.749 55.803 0.042 0.000 0.915 33 Q CB 1.740 30.478 28.738 0.000 0.000 1.057 33 Q HN -0.685 7.444 8.270 0.094 0.198 0.581 34 Y N 2.153 122.485 120.300 0.053 0.000 2.241 34 Y HA -0.434 4.146 4.550 0.049 0.000 0.286 34 Y C 1.059 177.039 175.900 0.134 0.000 1.166 34 Y CA 3.268 61.420 58.100 0.087 0.000 1.203 34 Y CB -0.155 38.374 38.460 0.116 0.000 0.977 34 Y HN -0.178 8.280 8.280 0.297 0.000 0.529 35 A N -2.792 120.063 122.820 0.058 0.000 1.873 35 A HA -0.329 3.852 4.320 -0.232 0.000 0.215 35 A C 2.213 179.784 177.584 -0.022 0.000 1.186 35 A CA 3.086 55.120 52.037 -0.005 0.000 0.616 35 A CB -0.895 18.330 19.000 0.375 0.000 0.823 35 A HN -0.307 8.021 8.150 0.334 0.022 0.442 36 N N -1.961 116.760 118.700 0.036 0.000 2.069 36 N HA -0.346 4.409 4.740 0.025 0.000 0.191 36 N C 1.544 177.040 175.510 -0.024 0.000 1.031 36 N CA 3.384 56.442 53.050 0.013 0.000 0.852 36 N CB -0.164 38.332 38.487 0.015 0.000 1.018 36 N HN -0.154 8.274 8.380 0.080 0.000 0.423 37 D N -1.722 118.656 120.400 -0.037 0.000 2.271 37 D HA -0.189 4.437 4.640 -0.023 0.000 0.207 37 D C 0.933 177.191 176.300 -0.071 0.000 0.983 37 D CA 2.566 56.540 54.000 -0.043 0.000 0.878 37 D CB -0.100 40.683 40.800 -0.029 0.000 0.920 37 D HN -0.132 8.223 8.370 -0.024 0.000 0.479 38 N N -3.705 114.923 118.700 -0.120 0.000 2.407 38 N HA 0.088 4.775 4.740 -0.088 0.000 0.182 38 N C -0.095 175.372 175.510 -0.071 0.000 1.079 38 N CA -0.168 52.811 53.050 -0.118 0.000 0.882 38 N CB 1.667 40.019 38.487 -0.225 0.000 1.106 38 N HN -0.569 7.555 8.380 -0.146 0.168 0.461 39 G N -1.504 107.264 108.800 -0.053 0.000 2.181 39 G HA2 -0.285 3.671 3.960 -0.007 0.000 0.152 39 G HA3 -0.285 3.662 3.960 -0.021 0.000 0.152 39 G C -1.167 173.728 174.900 -0.007 0.000 1.026 39 G CA -0.197 44.891 45.100 -0.020 0.000 0.699 39 G HN 0.074 8.124 8.290 -0.059 0.204 0.497 40 I N 1.648 122.218 120.570 -0.000 0.000 2.291 40 I HA -0.014 4.158 4.170 0.004 0.000 0.290 40 I C -1.401 174.784 176.117 0.114 0.000 1.050 40 I CA -0.351 60.966 61.300 0.029 0.000 1.245 40 I CB 0.152 38.157 38.000 0.007 0.000 1.405 40 I HN 0.197 8.265 8.210 -0.015 0.133 0.478 41 D N 7.994 128.450 120.400 0.093 0.000 2.602 41 D HA 0.239 5.031 4.640 0.253 0.000 0.245 41 D C -1.309 175.057 176.300 0.110 0.000 1.325 41 D CA -0.623 53.465 54.000 0.146 0.000 0.952 41 D CB 2.549 43.407 40.800 0.096 0.000 1.317 41 D HN -0.110 8.290 8.370 0.049 0.000 0.577 42 G N 4.357 113.247 108.800 0.149 0.000 3.403 42 G HA2 0.098 4.105 3.960 0.078 0.000 0.156 42 G HA3 0.098 4.231 3.960 0.022 -0.160 0.156 42 G C -2.132 172.850 174.900 0.137 0.000 1.210 42 G CA 0.670 45.821 45.100 0.084 0.000 1.452 42 G HN -0.273 8.179 8.290 0.270 0.000 0.720 43 E N -0.035 120.190 120.200 0.043 0.000 2.259 43 E HA 0.298 4.775 4.350 0.211 0.000 0.257 43 E C -1.763 174.847 176.600 0.016 0.000 0.998 43 E CA -1.628 54.836 56.400 0.105 0.000 0.866 43 E CB 3.463 33.182 29.700 0.031 0.000 1.220 43 E HN 0.008 8.267 8.360 -0.053 0.069 0.415 44 W N -1.877 119.463 121.300 0.066 0.000 3.439 44 W HA 0.388 5.329 4.660 0.112 -0.213 0.323 44 W C -0.939 175.656 176.519 0.125 0.000 1.174 44 W CA -0.667 56.742 57.345 0.107 0.000 1.224 44 W CB 3.816 33.343 29.460 0.110 0.000 1.348 44 W HN 0.226 8.585 8.180 0.298 0.000 0.498 45 T N 1.949 116.694 114.554 0.319 0.000 2.971 45 T HA 0.196 4.691 4.350 0.242 0.000 0.304 45 T C -2.243 172.577 174.700 0.201 0.000 1.038 45 T CA -1.156 61.076 62.100 0.219 0.000 1.007 45 T CB 2.782 71.695 68.868 0.075 0.000 1.055 45 T HN 0.000 8.464 8.240 0.249 -0.075 0.451 46 Y N 4.471 124.739 120.300 -0.054 0.000 2.334 46 Y HA 0.042 4.027 4.550 -0.940 0.000 0.328 46 Y C -1.757 173.933 175.900 -0.350 0.000 1.130 46 Y CA -1.046 56.740 58.100 -0.523 0.000 1.163 46 Y CB 1.779 39.904 38.460 -0.559 0.000 1.207 46 Y HN 0.293 8.706 8.280 0.222 0.000 0.471 47 D N 7.442 127.135 120.400 -1.178 0.000 2.472 47 D HA 0.189 4.487 4.640 -0.571 0.000 0.234 47 D C -0.435 175.223 176.300 -1.070 0.000 1.088 47 D CA -1.238 52.270 54.000 -0.821 0.000 0.882 47 D CB 1.341 41.883 40.800 -0.430 0.000 1.037 47 D HN 0.176 7.694 8.370 -1.257 0.097 0.520 48 D N 3.386 123.233 120.400 -0.922 0.000 2.378 48 D HA -0.190 4.171 4.640 -0.466 0.000 0.222 48 D C 0.226 176.406 176.300 -0.200 0.000 0.980 48 D CA 1.537 55.258 54.000 -0.465 0.000 0.907 48 D CB -0.452 40.257 40.800 -0.152 0.000 0.899 48 D HN 0.387 8.322 8.370 -0.724 0.000 0.527 49 A N -0.115 122.576 122.820 -0.215 0.000 2.044 49 A HA 0.029 4.303 4.320 -0.076 0.000 0.213 49 A C 1.014 178.540 177.584 -0.097 0.000 1.169 49 A CA 1.854 53.822 52.037 -0.116 0.000 0.724 49 A CB 0.783 19.718 19.000 -0.109 0.000 0.840 49 A HN -0.318 7.717 8.150 -0.293 -0.061 0.463 50 T N -5.629 108.846 114.554 -0.131 0.000 3.091 50 T HA 0.140 4.459 4.350 -0.052 0.000 0.277 50 T C 0.277 174.956 174.700 -0.034 0.000 0.996 50 T CA -0.904 61.150 62.100 -0.076 0.000 0.897 50 T CB 1.660 70.479 68.868 -0.082 0.000 1.109 50 T HN -0.702 7.463 8.240 -0.211 -0.051 0.534 51 K N -2.205 118.175 120.400 -0.034 0.000 3.035 51 K HA -0.407 4.213 4.320 0.475 -0.015 0.262 51 K C -1.822 174.992 176.600 0.358 0.000 1.024 51 K CA 1.502 57.950 56.287 0.269 0.000 0.748 51 K CB -2.653 29.925 32.500 0.131 0.000 1.247 51 K HN 0.361 8.527 8.250 -0.140 0.000 0.482 52 T N -1.719 112.851 114.554 0.027 0.000 2.876 52 T HA 0.336 4.998 4.350 0.297 -0.134 0.289 52 T C -0.731 173.911 174.700 -0.097 0.000 1.014 52 T CA -0.846 61.303 62.100 0.082 0.000 0.986 52 T CB 2.310 71.180 68.868 0.004 0.000 1.021 52 T HN -0.716 7.386 8.240 -0.206 0.015 0.458 53 F N 3.033 122.987 119.950 0.006 0.000 2.355 53 F HA 0.531 5.314 4.527 0.167 -0.155 0.340 53 F C 0.456 176.186 175.800 -0.117 0.000 1.067 53 F CA -0.851 57.173 58.000 0.040 0.000 1.116 53 F CB 2.647 41.696 39.000 0.081 0.000 1.582 53 F HN -0.164 8.354 8.300 0.363 0.000 0.512 54 T N 0.228 114.809 114.554 0.044 0.000 3.422 54 T HA 0.223 4.664 4.350 -0.186 -0.202 0.327 54 T C -1.434 173.011 174.700 -0.425 0.000 0.840 54 T CA 0.041 62.041 62.100 -0.166 0.000 1.126 54 T CB 0.690 69.504 68.868 -0.089 0.000 1.008 54 T HN -0.284 8.082 8.240 0.210 0.000 0.485 55 V N 8.667 128.129 119.914 -0.754 0.000 2.353 55 V HA 0.587 3.932 4.120 -1.707 -0.249 0.264 55 V C -1.199 174.535 176.094 -0.599 0.000 1.049 55 V CA -2.644 58.883 62.300 -1.288 0.000 0.896 55 V CB 1.361 32.061 31.823 -1.870 0.000 1.025 55 V HN -0.091 7.741 8.190 -0.597 0.000 0.475 56 T N 11.933 126.232 114.554 -0.425 0.000 2.847 56 T HA 0.327 4.666 4.350 -0.175 -0.093 0.279 56 T C -1.299 173.323 174.700 -0.130 0.000 0.984 56 T CA 0.578 62.559 62.100 -0.199 0.000 0.988 56 T CB 1.782 70.576 68.868 -0.122 0.000 1.040 56 T HN 0.481 8.312 8.240 -0.468 0.128 0.528 57 E N 0.000 120.160 120.200 -0.067 0.000 2.725 57 E HA 0.000 4.501 4.350 0.001 -0.151 0.291 57 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 57 E CB 0.000 29.684 29.700 -0.026 0.000 0.812 57 E HN 0.000 8.321 8.360 -0.065 0.000 0.440