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 1lqi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVRDAYIAKN YNcVYEcFRD AYcNELcTKN GASSGYcQWA GKYGNAcWcY DATA SEQUENCE ALPDNVPIRV PGKcR 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 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 V N -4.695 115.218 119.914 -0.002 0.000 3.178 2 V HA 0.626 4.841 4.120 -0.018 -0.107 0.302 2 V C -1.899 174.197 176.094 0.002 0.000 1.262 2 V CA -2.266 60.032 62.300 -0.003 0.000 1.030 2 V CB 3.200 35.029 31.823 0.011 0.000 1.074 2 V HN -0.153 7.972 8.190 0.004 0.068 0.438 3 R N 0.219 120.710 120.500 -0.015 0.000 2.664 3 R HA 0.302 4.661 4.340 0.032 0.000 0.266 3 R C -2.584 173.667 176.300 -0.080 0.000 1.046 3 R CA -1.088 55.002 56.100 -0.017 0.000 0.885 3 R CB 3.349 33.625 30.300 -0.039 0.000 1.254 3 R HN 0.643 8.893 8.270 -0.034 0.000 0.465 4 D N 1.330 121.688 120.400 -0.069 0.000 2.391 4 D HA 0.696 5.170 4.640 -0.493 -0.129 0.245 4 D C -0.915 174.858 176.300 -0.877 0.000 1.069 4 D CA -0.805 52.988 54.000 -0.344 0.000 0.831 4 D CB 2.236 43.138 40.800 0.169 0.000 1.204 4 D HN 0.179 8.571 8.370 0.036 0.000 0.503 5 A N 1.005 122.809 122.820 -1.693 0.000 2.467 5 A HA 0.234 3.402 4.320 -1.919 0.000 0.301 5 A C -2.492 174.264 177.584 -1.381 0.000 1.126 5 A CA -0.321 50.776 52.037 -1.566 0.000 0.632 5 A CB 2.682 21.379 19.000 -0.506 0.000 1.331 5 A HN -0.016 7.180 8.150 -1.589 0.000 0.482 6 Y N -0.320 119.588 120.300 -0.653 0.000 2.585 6 Y HA 0.115 4.511 4.550 -0.500 -0.146 0.354 6 Y C 0.346 176.070 175.900 -0.294 0.000 1.024 6 Y CA 0.245 58.081 58.100 -0.440 0.000 1.321 6 Y CB -0.456 37.791 38.460 -0.356 0.000 1.151 6 Y HN 0.271 8.537 8.280 -0.023 0.000 0.525 7 I N 4.320 124.717 120.570 -0.287 0.000 3.017 7 I HA -0.392 3.647 4.170 -0.218 0.000 0.310 7 I C -1.785 174.398 176.117 0.109 0.000 1.220 7 I CA 1.627 62.815 61.300 -0.187 0.000 1.450 7 I CB 0.980 38.725 38.000 -0.425 0.000 1.317 7 I HN -0.035 7.887 8.210 -0.480 0.000 0.570 8 A N 6.658 129.571 122.820 0.154 0.000 2.354 8 A HA 1.035 5.797 4.320 0.277 -0.275 0.321 8 A C -1.892 175.910 177.584 0.365 0.000 1.125 8 A CA -1.986 50.201 52.037 0.250 0.000 0.799 8 A CB 3.500 22.578 19.000 0.130 0.000 1.293 8 A HN -0.110 8.073 8.150 0.055 0.000 0.452 9 K N -1.395 119.160 120.400 0.259 0.000 2.288 9 K HA 0.272 4.741 4.320 0.249 0.000 0.234 9 K C 1.190 177.828 176.600 0.063 0.000 1.037 9 K CA -2.287 54.108 56.287 0.179 0.000 0.914 9 K CB 1.984 34.530 32.500 0.077 0.000 1.197 9 K HN -0.433 7.933 8.250 0.213 0.011 0.471 10 N N 0.282 118.910 118.700 -0.121 0.000 2.417 10 N HA -0.306 4.282 4.740 -0.253 0.000 0.187 10 N C 0.422 175.596 175.510 -0.561 0.000 1.027 10 N CA 2.770 55.548 53.050 -0.454 0.000 0.891 10 N CB -0.010 37.997 38.487 -0.800 0.000 0.956 10 N HN 0.698 9.048 8.380 -0.049 0.000 0.442 11 Y N -5.281 115.021 120.300 0.003 0.000 2.801 11 Y HA 0.103 4.656 4.550 0.006 0.000 0.318 11 Y C -0.216 175.695 175.900 0.018 0.000 1.073 11 Y CA -2.685 55.418 58.100 0.004 0.000 1.360 11 Y CB -1.709 36.745 38.460 -0.010 0.000 1.220 11 Y HN -0.658 7.651 8.280 0.151 0.062 0.536 12 N N -2.719 116.048 118.700 0.111 0.000 2.666 12 N HA -0.534 4.262 4.740 0.094 0.000 0.248 12 N C -1.601 173.993 175.510 0.140 0.000 1.118 12 N CA 1.336 54.450 53.050 0.107 0.000 0.722 12 N CB -0.826 37.709 38.487 0.079 0.000 1.050 12 N HN 0.102 8.431 8.380 0.044 0.078 0.550 13 c N -5.564 113.140 118.600 0.173 0.000 2.555 13 c HA 0.051 4.700 4.570 0.131 0.000 0.364 13 c C -1.605 172.592 174.090 0.177 0.000 2.249 13 c CA -0.328 56.090 56.329 0.148 0.000 1.843 13 c CB 1.960 44.537 42.510 0.112 0.000 1.954 13 c HN -0.625 7.683 8.230 0.211 0.049 0.458 14 V N -5.338 114.679 119.914 0.172 0.000 3.040 14 V HA 0.717 5.261 4.120 0.368 -0.203 0.312 14 V C -0.912 175.318 176.094 0.226 0.000 1.115 14 V CA -3.952 58.517 62.300 0.281 0.000 0.998 14 V CB 2.426 34.449 31.823 0.333 0.000 1.042 14 V HN -0.248 8.015 8.190 0.123 0.000 0.433 15 Y N 2.683 123.063 120.300 0.134 0.000 2.616 15 Y HA -0.141 4.498 4.550 0.148 0.000 0.350 15 Y C -0.184 175.805 175.900 0.147 0.000 1.119 15 Y CA -0.224 57.966 58.100 0.151 0.000 1.467 15 Y CB -1.736 36.825 38.460 0.168 0.000 1.287 15 Y HN 0.418 9.133 8.280 0.724 0.000 0.504 16 E N 1.649 121.957 120.200 0.181 0.000 2.492 16 E HA -0.229 4.534 4.350 0.272 -0.250 0.266 16 E C -0.712 175.954 176.600 0.111 0.000 1.047 16 E CA 0.924 57.432 56.400 0.180 0.000 0.968 16 E CB 1.157 30.911 29.700 0.090 0.000 0.960 16 E HN -0.453 7.963 8.360 0.094 0.000 0.452 17 c N -0.253 118.496 118.600 0.247 0.000 2.891 17 c HA 0.343 4.770 4.570 -0.237 0.000 0.342 17 c C -0.838 173.541 174.090 0.481 0.000 1.126 17 c CA -1.778 54.635 56.329 0.140 0.000 1.322 17 c CB 2.243 44.848 42.510 0.159 0.000 1.763 17 c HN 0.295 8.803 8.230 0.463 0.000 0.491 18 F N 2.639 122.698 119.950 0.182 0.000 2.714 18 F HA 0.105 5.016 4.527 0.639 0.000 0.294 18 F C -0.637 175.376 175.800 0.354 0.000 1.120 18 F CA 1.371 59.592 58.000 0.369 0.000 1.398 18 F CB 0.532 39.614 39.000 0.138 0.000 1.120 18 F HN 0.478 8.921 8.300 0.239 0.000 0.589 19 R N -1.700 118.966 120.500 0.278 0.000 2.855 19 R HA 0.159 4.537 4.340 0.062 0.000 0.266 19 R C -0.526 175.834 176.300 0.101 0.000 1.034 19 R CA -1.068 55.120 56.100 0.146 0.000 0.944 19 R CB 1.984 32.410 30.300 0.210 0.000 1.219 19 R HN -0.766 7.678 8.270 0.290 0.000 0.474 20 D N -0.245 120.190 120.400 0.059 0.000 2.249 20 D HA -0.076 4.601 4.640 0.061 0.000 0.205 20 D C 1.680 178.050 176.300 0.116 0.000 0.962 20 D CA 2.830 56.875 54.000 0.074 0.000 0.860 20 D CB 0.146 40.979 40.800 0.055 0.000 0.955 20 D HN 0.323 8.720 8.370 0.046 0.000 0.505 21 A N 0.198 123.092 122.820 0.124 0.000 1.908 21 A HA -0.273 4.093 4.320 0.077 0.000 0.218 21 A C 1.569 179.233 177.584 0.134 0.000 1.181 21 A CA 2.993 55.097 52.037 0.112 0.000 0.627 21 A CB -0.864 18.207 19.000 0.117 0.000 0.818 21 A HN 0.171 8.370 8.150 0.119 0.023 0.445 22 Y N -1.033 119.308 120.300 0.069 0.000 2.014 22 Y HA -0.496 4.097 4.550 0.072 0.000 0.270 22 Y C 1.844 177.768 175.900 0.040 0.000 1.145 22 Y CA 3.515 61.658 58.100 0.072 0.000 1.106 22 Y CB -0.245 38.282 38.460 0.112 0.000 0.968 22 Y HN -0.253 8.223 8.280 0.336 0.005 0.484 23 c N -1.318 117.412 118.600 0.218 0.000 2.349 23 c HA -0.564 4.035 4.570 0.048 0.000 0.274 23 c C 1.956 176.028 174.090 -0.030 0.000 1.178 23 c CA 4.801 61.164 56.329 0.057 0.000 1.769 23 c CB -1.738 40.795 42.510 0.039 0.000 2.047 23 c HN 0.140 8.569 8.230 0.332 0.000 0.448 24 N N -1.569 117.140 118.700 0.014 0.000 2.069 24 N HA -0.485 4.334 4.740 0.015 -0.071 0.196 24 N C 2.097 177.571 175.510 -0.059 0.000 1.024 24 N CA 3.789 56.837 53.050 -0.003 0.000 0.869 24 N CB -0.006 38.492 38.487 0.019 0.000 1.035 24 N HN -0.330 8.084 8.380 0.057 0.000 0.434 25 E N -0.514 119.624 120.200 -0.102 0.000 2.072 25 E HA -0.276 4.014 4.350 -0.101 0.000 0.191 25 E C 2.491 178.981 176.600 -0.184 0.000 0.985 25 E CA 2.850 59.163 56.400 -0.146 0.000 0.801 25 E CB -0.073 29.505 29.700 -0.205 0.000 0.750 25 E HN -0.501 7.722 8.360 -0.094 0.080 0.452 26 L N -0.367 120.710 121.223 -0.243 0.000 1.950 26 L HA -0.298 3.900 4.340 -0.236 0.000 0.210 26 L C 1.445 178.187 176.870 -0.215 0.000 1.079 26 L CA 3.553 58.245 54.840 -0.248 0.000 0.754 26 L CB -0.348 41.553 42.059 -0.263 0.000 0.889 26 L HN -0.219 7.766 8.230 -0.270 0.083 0.433 27 c N -1.155 117.325 118.600 -0.200 0.000 2.318 27 c HA -0.437 3.996 4.570 -0.229 0.000 0.272 27 c C 2.478 176.493 174.090 -0.124 0.000 1.156 27 c CA 3.378 59.602 56.329 -0.175 0.000 1.783 27 c CB -2.208 40.232 42.510 -0.116 0.000 2.023 27 c HN -0.056 8.062 8.230 -0.186 0.000 0.437 28 T N -1.154 113.347 114.554 -0.089 0.000 2.759 28 T HA -0.338 4.141 4.350 -0.055 -0.161 0.269 28 T C 2.690 177.344 174.700 -0.077 0.000 1.042 28 T CA 3.356 65.416 62.100 -0.067 0.000 1.140 28 T CB -1.115 67.722 68.868 -0.051 0.000 0.864 28 T HN -0.249 7.941 8.240 -0.082 0.000 0.455 29 K N 0.885 121.227 120.400 -0.096 0.000 2.097 29 K HA -0.225 4.054 4.320 -0.068 0.000 0.206 29 K C 1.666 178.215 176.600 -0.085 0.000 1.049 29 K CA 2.261 58.496 56.287 -0.087 0.000 0.933 29 K CB -0.490 31.947 32.500 -0.104 0.000 0.717 29 K HN -0.479 7.591 8.250 -0.114 0.111 0.442 30 N N -4.533 114.099 118.700 -0.113 0.000 2.515 30 N HA -0.057 4.630 4.740 -0.089 0.000 0.185 30 N C -0.214 175.246 175.510 -0.082 0.000 1.109 30 N CA 1.154 54.139 53.050 -0.107 0.000 0.903 30 N CB 0.611 39.002 38.487 -0.160 0.000 0.969 30 N HN -0.414 7.774 8.380 -0.139 0.108 0.450 31 G N -2.869 105.887 108.800 -0.073 0.000 2.135 31 G HA2 -0.297 3.635 3.960 -0.046 0.000 0.183 31 G HA3 -0.297 3.633 3.960 -0.050 0.000 0.183 31 G C -1.628 173.240 174.900 -0.054 0.000 1.004 31 G CA -0.044 45.023 45.100 -0.054 0.000 0.677 31 G HN -0.382 7.661 8.290 -0.079 0.200 0.512 32 A N -2.083 120.698 122.820 -0.065 0.000 2.621 32 A HA 0.595 5.115 4.320 -0.048 -0.229 0.267 32 A C -0.380 177.189 177.584 -0.024 0.000 1.506 32 A CA -1.427 50.578 52.037 -0.053 0.000 0.873 32 A CB 1.986 20.933 19.000 -0.087 0.000 1.577 32 A HN -0.523 7.580 8.150 -0.079 0.000 0.536 33 S N -1.262 114.441 115.700 0.004 0.000 2.517 33 S HA 0.045 4.515 4.470 0.000 0.000 0.228 33 S C 0.245 174.860 174.600 0.025 0.000 1.060 33 S CA 0.628 58.837 58.200 0.016 0.000 0.937 33 S CB 1.302 64.522 63.200 0.033 0.000 0.840 33 S HN -0.072 8.249 8.310 0.019 0.000 0.546 34 S N -1.630 114.110 115.700 0.068 0.000 2.565 34 S HA 0.130 4.625 4.470 0.041 0.000 0.274 34 S C -2.696 172.005 174.600 0.167 0.000 1.144 34 S CA 0.113 58.363 58.200 0.083 0.000 0.849 34 S CB 2.305 65.546 63.200 0.069 0.000 1.103 34 S HN -0.901 7.473 8.310 0.106 0.000 0.455 35 G N 0.067 108.953 108.800 0.144 0.000 2.694 35 G HA2 0.855 5.091 3.960 0.346 0.000 0.290 35 G HA3 0.855 4.826 3.960 0.018 0.000 0.290 35 G C -2.567 172.482 174.900 0.248 0.000 1.386 35 G CA -1.106 44.103 45.100 0.181 0.000 0.872 35 G HN 0.120 8.467 8.290 0.094 0.000 0.475 36 Y N -4.823 115.524 120.300 0.080 0.000 2.625 36 Y HA 0.450 5.004 4.550 0.007 0.000 0.338 36 Y C -2.521 173.347 175.900 -0.052 0.000 1.123 36 Y CA -2.665 55.444 58.100 0.014 0.000 1.046 36 Y CB 2.166 40.640 38.460 0.022 0.000 1.299 36 Y HN 0.111 8.374 8.280 -0.028 0.000 0.464 37 c N 1.370 119.856 118.600 -0.190 0.000 2.585 37 c HA 0.146 4.506 4.570 -0.350 0.000 0.406 37 c C -0.466 173.285 174.090 -0.565 0.000 1.312 37 c CA 0.117 56.192 56.329 -0.423 0.000 1.924 37 c CB -0.527 41.702 42.510 -0.468 0.000 2.578 37 c HN 0.205 8.701 8.230 0.015 -0.257 0.580 38 Q N 7.520 127.024 119.800 -0.493 0.000 2.394 38 Q HA 0.340 4.666 4.340 -0.025 0.000 0.261 38 Q C -1.606 174.532 176.000 0.230 0.000 1.023 38 Q CA -2.001 53.730 55.803 -0.122 0.000 0.720 38 Q CB 1.968 30.628 28.738 -0.131 0.000 1.241 38 Q HN 0.307 8.253 8.270 -0.372 0.100 0.483 39 W N 4.468 125.924 121.300 0.259 0.000 2.316 39 W HA -0.000 4.811 4.660 0.251 0.000 0.321 39 W C -0.696 175.967 176.519 0.240 0.000 1.203 39 W CA -1.397 56.086 57.345 0.230 0.000 1.214 39 W CB 0.007 29.544 29.460 0.128 0.000 1.169 39 W HN 0.370 8.569 8.180 0.032 0.000 0.561 40 A N 2.892 125.954 122.820 0.403 0.000 5.993 40 A HA 0.256 4.668 4.320 0.153 0.000 0.146 40 A C -1.655 175.907 177.584 -0.037 0.000 0.931 40 A CA 0.191 52.316 52.037 0.147 0.000 1.254 40 A CB 0.789 19.866 19.000 0.129 0.000 2.393 40 A HN -0.126 8.157 8.150 0.402 0.108 1.132 41 G N -1.494 107.162 108.800 -0.240 0.000 2.775 41 G HA2 0.024 3.905 3.960 -0.133 0.000 0.198 41 G HA3 0.024 3.883 3.960 -0.169 0.000 0.198 41 G C 1.596 176.272 174.900 -0.373 0.000 1.121 41 G CA 0.821 45.789 45.100 -0.221 0.000 0.686 41 G HN 0.393 8.462 8.290 -0.367 0.000 0.782 42 K N 1.893 121.911 120.400 -0.636 0.000 2.034 42 K HA -0.264 3.846 4.320 -0.351 0.000 0.214 42 K C -0.138 176.116 176.600 -0.577 0.000 1.051 42 K CA 2.571 58.466 56.287 -0.653 0.000 0.931 42 K CB 0.098 32.056 32.500 -0.903 0.000 0.715 42 K HN 0.107 7.958 8.250 -0.665 0.000 0.446 43 Y N -7.159 113.047 120.300 -0.158 0.000 2.607 43 Y HA 0.057 4.581 4.550 -0.044 0.000 0.266 43 Y C 0.050 175.962 175.900 0.021 0.000 1.178 43 Y CA -1.845 56.205 58.100 -0.084 0.000 1.226 43 Y CB -1.259 37.090 38.460 -0.184 0.000 1.144 43 Y HN -0.368 6.407 8.280 -2.509 0.000 0.528 44 G N 2.042 110.824 108.800 -0.029 0.000 2.578 44 G HA2 -0.431 3.668 3.960 0.006 0.000 0.275 44 G HA3 -0.431 3.571 3.960 0.070 0.000 0.275 44 G C -0.611 174.446 174.900 0.261 0.000 1.271 44 G CA 0.167 45.309 45.100 0.071 0.000 0.941 44 G HN -0.491 7.482 8.290 -0.250 0.167 0.564 45 N N 4.126 122.970 118.700 0.240 0.000 2.466 45 N HA -0.094 5.082 4.740 0.727 0.000 0.263 45 N C -1.190 174.648 175.510 0.545 0.000 1.178 45 N CA 1.127 54.452 53.050 0.459 0.000 0.983 45 N CB -0.623 37.892 38.487 0.046 0.000 1.331 45 N HN 0.177 8.632 8.380 0.126 0.000 0.500 46 A N 2.078 125.270 122.820 0.620 0.000 2.858 46 A HA 0.421 4.971 4.320 0.383 0.000 0.232 46 A C -2.197 175.554 177.584 0.279 0.000 1.258 46 A CA -2.196 50.120 52.037 0.465 0.000 0.909 46 A CB 3.087 22.427 19.000 0.566 0.000 1.491 46 A HN -0.358 8.237 8.150 0.743 0.000 0.472 47 c N -1.349 117.317 118.600 0.109 0.000 2.482 47 c HA 0.353 4.902 4.570 -0.305 -0.162 0.317 47 c C -1.462 172.285 174.090 -0.573 0.000 1.197 47 c CA -0.849 55.358 56.329 -0.204 0.000 1.432 47 c CB 2.454 44.957 42.510 -0.013 0.000 2.062 47 c HN 0.341 8.689 8.230 0.198 0.000 0.471 48 W N 6.988 127.595 121.300 -1.155 0.000 2.316 48 W HA 0.323 4.261 4.660 -1.388 -0.111 0.308 48 W C -2.295 173.780 176.519 -0.740 0.000 1.106 48 W CA -1.764 54.820 57.345 -1.268 0.000 1.262 48 W CB 0.772 29.350 29.460 -1.471 0.000 1.233 48 W HN 0.452 8.036 8.180 -0.993 0.000 0.447 49 c N 9.381 127.391 118.600 -0.984 0.000 2.307 49 c HA 0.156 4.562 4.570 -0.273 0.000 0.340 49 c C -2.222 171.453 174.090 -0.692 0.000 1.275 49 c CA -1.301 54.681 56.329 -0.579 0.000 1.811 49 c CB -0.232 41.998 42.510 -0.467 0.000 2.372 49 c HN 0.351 7.907 8.230 -1.124 0.000 0.531 50 Y N 5.904 126.095 120.300 -0.182 0.000 2.326 50 Y HA -0.009 4.543 4.550 0.002 0.000 0.324 50 Y C 0.135 175.995 175.900 -0.067 0.000 1.291 50 Y CA -0.002 58.095 58.100 -0.004 0.000 1.348 50 Y CB 1.513 40.102 38.460 0.215 0.000 1.294 50 Y HN 0.528 8.909 8.280 0.168 0.000 0.525 51 A N -1.525 121.432 122.820 0.228 0.000 2.715 51 A HA -0.402 4.033 4.320 0.087 -0.062 0.301 51 A C -1.233 176.344 177.584 -0.012 0.000 1.515 51 A CA 0.583 52.674 52.037 0.090 0.000 0.816 51 A CB -1.890 17.164 19.000 0.089 0.000 1.004 51 A HN 0.336 8.944 8.150 0.411 -0.211 0.483 52 L N -0.529 120.641 121.223 -0.089 0.000 2.426 52 L HA 0.224 4.491 4.340 -0.122 0.000 0.271 52 L C -2.005 174.808 176.870 -0.096 0.000 1.169 52 L CA -2.072 52.687 54.840 -0.135 0.000 0.836 52 L CB 1.550 43.464 42.059 -0.242 0.000 1.112 52 L HN -0.442 7.698 8.230 -0.123 0.017 0.465 53 P HA 0.014 4.408 4.420 -0.044 0.000 0.267 53 P C 0.486 177.749 177.300 -0.062 0.000 1.200 53 P CA -0.310 62.754 63.100 -0.059 0.000 0.772 53 P CB 0.711 32.378 31.700 -0.054 0.000 0.855 54 D N 0.748 121.121 120.400 -0.044 0.000 2.378 54 D HA -0.262 4.349 4.640 -0.048 0.000 0.222 54 D C 0.429 176.706 176.300 -0.038 0.000 0.980 54 D CA 2.464 56.440 54.000 -0.040 0.000 0.907 54 D CB -0.648 40.138 40.800 -0.024 0.000 0.899 54 D HN 0.315 8.665 8.370 -0.034 0.000 0.527 55 N N -3.050 115.626 118.700 -0.040 0.000 2.398 55 N HA -0.049 4.675 4.740 -0.028 0.000 0.188 55 N C -0.847 174.638 175.510 -0.041 0.000 1.122 55 N CA 0.471 53.501 53.050 -0.034 0.000 0.866 55 N CB 0.047 38.515 38.487 -0.031 0.000 0.970 55 N HN -0.078 8.194 8.380 -0.042 0.082 0.462 56 V N 3.411 123.289 119.914 -0.059 0.000 2.328 56 V HA 0.483 4.572 4.120 -0.051 0.000 0.278 56 V C -2.162 173.890 176.094 -0.070 0.000 1.021 56 V CA -4.278 57.980 62.300 -0.069 0.000 0.838 56 V CB 0.527 32.286 31.823 -0.107 0.000 0.999 56 V HN -0.385 7.590 8.190 -0.065 0.176 0.447 57 P HA 0.178 4.577 4.420 -0.035 0.000 0.274 57 P C -1.127 176.156 177.300 -0.028 0.000 1.231 57 P CA -0.419 62.663 63.100 -0.029 0.000 0.790 57 P CB 0.598 32.294 31.700 -0.007 0.000 0.951 58 I N -5.865 114.690 120.570 -0.024 0.000 3.709 58 I HA 0.471 4.692 4.170 -0.014 -0.060 0.274 58 I C -0.972 175.180 176.117 0.059 0.000 1.240 58 I CA -3.216 58.079 61.300 -0.009 0.000 1.076 58 I CB 3.135 41.096 38.000 -0.066 0.000 1.389 58 I HN -0.380 7.817 8.210 -0.021 0.000 0.529 59 R N 2.332 122.896 120.500 0.106 0.000 2.351 59 R HA -0.058 4.355 4.340 0.121 0.000 0.318 59 R C 0.016 176.378 176.300 0.103 0.000 1.055 59 R CA -0.574 55.604 56.100 0.130 0.000 0.968 59 R CB -1.279 29.137 30.300 0.194 0.000 0.974 59 R HN -0.251 8.091 8.270 0.121 0.000 0.439 60 V N 1.700 121.661 119.914 0.078 0.000 2.997 60 V HA 0.423 4.581 4.120 0.063 0.000 0.311 60 V C -1.000 175.128 176.094 0.056 0.000 1.066 60 V CA -4.048 58.288 62.300 0.061 0.000 1.039 60 V CB 0.031 31.880 31.823 0.044 0.000 1.081 60 V HN -0.269 8.197 8.190 0.075 -0.231 0.467 61 P HA 0.061 4.501 4.420 0.032 0.000 0.273 61 P C -1.321 175.994 177.300 0.027 0.000 1.319 61 P CA 0.259 63.379 63.100 0.034 0.000 0.885 61 P CB -1.042 30.676 31.700 0.031 0.000 1.015 62 G N 4.377 113.192 108.800 0.025 0.000 2.445 62 G HA2 -0.091 3.879 3.960 0.016 0.000 0.104 62 G HA3 -0.091 3.884 3.960 0.024 0.000 0.104 62 G C -1.677 173.236 174.900 0.022 0.000 0.958 62 G CA 0.614 45.727 45.100 0.021 0.000 1.324 62 G HN -0.135 8.170 8.290 0.026 0.000 0.549 63 K N -1.004 119.415 120.400 0.031 0.000 2.454 63 K HA 0.275 4.613 4.320 0.029 0.000 0.279 63 K C -2.527 174.106 176.600 0.055 0.000 1.020 63 K CA -0.765 55.543 56.287 0.035 0.000 0.850 63 K CB 2.556 35.073 32.500 0.028 0.000 1.529 63 K HN -0.075 8.196 8.250 0.035 0.000 0.390 64 c N -1.178 117.460 118.600 0.063 0.000 2.889 64 c HA 0.471 5.130 4.570 0.113 -0.022 0.307 64 c C -0.333 173.830 174.090 0.122 0.000 1.251 64 c CA -2.608 53.783 56.329 0.103 0.000 1.593 64 c CB 1.904 44.474 42.510 0.100 0.000 2.104 64 c HN 0.348 8.607 8.230 0.049 0.000 0.476 65 R N 0.000 120.633 120.500 0.222 0.000 0.000 65 R HA 0.000 4.432 4.340 0.153 0.000 0.000 65 R CA 0.000 56.256 56.100 0.261 0.000 0.000 65 R CB 0.000 30.507 30.300 0.345 0.000 0.000 65 R HN 0.000 8.273 8.270 0.294 0.173 0.000