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 3ait_1_A DATA FIRST_RESID 1 DATA SEQUENCE DTTVSEPAPS cVTLYQSWRY SQADNGcAET VTVKVVYEDD TEGLcYAVAP DATA SEQUENCE GQITTVGDGY IGSHGHARYL ARcL 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 D HA 0.000 4.641 4.640 0.002 0.000 0.000 1 D C 0.000 176.302 176.300 0.003 0.000 0.000 1 D CA 0.000 54.002 54.000 0.002 0.000 0.000 1 D CB 0.000 40.801 40.800 0.002 0.000 0.000 2 T N -0.278 114.277 114.554 0.003 0.000 13.132 2 T HA -0.339 4.012 4.350 0.002 0.000 0.419 2 T C -0.741 173.961 174.700 0.003 0.000 1.442 2 T CA 2.185 64.286 62.100 0.003 0.000 2.366 2 T CB -0.285 68.585 68.868 0.003 0.000 2.813 2 T HN 0.135 8.376 8.240 0.002 0.000 0.650 3 T N 2.842 117.399 114.554 0.005 0.000 2.956 3 T HA 0.147 4.500 4.350 0.005 0.000 0.312 3 T C -1.574 173.133 174.700 0.011 0.000 1.151 3 T CA 0.369 62.473 62.100 0.007 0.000 1.024 3 T CB 1.999 70.870 68.868 0.006 0.000 1.140 3 T HN -0.120 8.061 8.240 0.006 0.062 0.473 4 V N 3.694 123.616 119.914 0.014 0.000 3.236 4 V HA 0.271 4.405 4.120 0.023 0.000 0.287 4 V C -0.254 175.858 176.094 0.030 0.000 1.491 4 V CA -1.497 60.815 62.300 0.020 0.000 1.037 4 V CB 2.161 33.992 31.823 0.014 0.000 1.160 4 V HN -0.046 8.151 8.190 0.013 0.000 0.453 5 S N 4.380 120.108 115.700 0.047 0.000 2.355 5 S HA -0.034 4.479 4.470 0.071 0.000 0.210 5 S C -0.261 174.377 174.600 0.062 0.000 1.035 5 S CA 2.432 60.678 58.200 0.076 0.000 1.011 5 S CB 0.444 63.722 63.200 0.129 0.000 1.000 5 S HN 0.262 8.600 8.310 0.047 0.000 0.423 6 E N -2.079 118.144 120.200 0.039 0.000 7.524 6 E HA -0.093 4.239 4.350 -0.031 0.000 0.404 6 E C -2.576 174.017 176.600 -0.012 0.000 0.526 6 E CA -0.756 55.642 56.400 -0.003 0.000 0.977 6 E CB 0.450 30.150 29.700 0.000 0.000 0.947 6 E HN -0.040 8.343 8.360 0.038 0.000 0.263 7 P HA -0.062 4.400 4.420 -0.101 -0.103 0.269 7 P C -1.217 176.070 177.300 -0.021 0.000 1.209 7 P CA 0.012 63.047 63.100 -0.109 0.000 0.776 7 P CB 0.672 32.247 31.700 -0.210 0.000 0.876 8 A N 3.470 126.305 122.820 0.025 0.000 2.366 8 A HA 0.090 4.427 4.320 0.028 0.000 0.249 8 A C -1.516 176.076 177.584 0.013 0.000 1.084 8 A CA -1.425 50.631 52.037 0.032 0.000 0.794 8 A CB -0.654 18.381 19.000 0.059 0.000 1.034 8 A HN 0.307 8.402 8.150 0.061 0.092 0.491 9 P HA 0.083 4.503 4.420 -0.000 0.000 0.275 9 P C 0.840 178.149 177.300 0.014 0.000 1.227 9 P CA -0.402 62.703 63.100 0.008 0.000 0.781 9 P CB 1.239 32.945 31.700 0.009 0.000 0.906 10 S N 0.297 116.002 115.700 0.009 0.000 2.537 10 S HA -0.315 4.166 4.470 0.018 0.000 0.240 10 S C 0.709 175.319 174.600 0.018 0.000 0.981 10 S CA 1.867 60.075 58.200 0.013 0.000 0.948 10 S CB -0.587 62.616 63.200 0.006 0.000 0.759 10 S HN 0.390 8.702 8.310 0.003 0.000 0.531 11 c N -2.926 115.685 118.600 0.017 0.000 2.456 11 c HA -0.020 4.562 4.570 0.019 0.000 0.279 11 c C -0.255 173.851 174.090 0.028 0.000 1.427 11 c CA -1.347 54.995 56.329 0.020 0.000 1.778 11 c CB -1.397 41.123 42.510 0.016 0.000 1.842 11 c HN -0.124 8.021 8.230 0.015 0.094 0.531 12 V N 2.403 122.337 119.914 0.033 0.000 2.439 12 V HA 0.326 4.607 4.120 0.044 -0.135 0.282 12 V C -0.594 175.533 176.094 0.054 0.000 1.039 12 V CA 0.179 62.505 62.300 0.043 0.000 0.913 12 V CB 1.009 32.857 31.823 0.042 0.000 0.983 12 V HN -0.277 7.785 8.190 0.030 0.145 0.460 13 T N 7.243 121.841 114.554 0.073 0.000 2.928 13 T HA 0.197 4.580 4.350 0.055 0.000 0.284 13 T C -1.600 173.168 174.700 0.114 0.000 1.008 13 T CA 0.243 62.392 62.100 0.083 0.000 1.057 13 T CB 1.501 70.431 68.868 0.103 0.000 1.018 13 T HN 0.733 9.023 8.240 0.083 0.000 0.493 14 L N 3.201 124.477 121.223 0.089 0.000 2.325 14 L HA 0.386 4.920 4.340 0.131 -0.115 0.278 14 L C -1.360 175.572 176.870 0.102 0.000 1.023 14 L CA -0.704 54.200 54.840 0.105 0.000 0.811 14 L CB 2.782 44.881 42.059 0.068 0.000 1.249 14 L HN 0.046 8.303 8.230 0.045 0.000 0.431 15 Y N 4.841 125.178 120.300 0.060 0.000 2.470 15 Y HA 0.179 4.783 4.550 0.089 0.000 0.352 15 Y C -1.319 174.643 175.900 0.104 0.000 0.967 15 Y CA -0.871 57.280 58.100 0.085 0.000 1.121 15 Y CB 1.979 40.489 38.460 0.084 0.000 1.149 15 Y HN 0.787 9.140 8.280 0.257 0.081 0.641 16 Q N 3.211 123.129 119.800 0.198 0.000 2.381 16 Q HA 0.016 4.611 4.340 0.167 -0.155 0.243 16 Q C -0.198 175.931 176.000 0.215 0.000 1.154 16 Q CA 0.063 55.989 55.803 0.205 0.000 0.899 16 Q CB -0.052 28.831 28.738 0.242 0.000 1.396 16 Q HN -0.060 8.293 8.270 0.138 0.000 0.485 17 S N 5.124 120.828 115.700 0.006 0.000 2.671 17 S HA 0.158 4.659 4.470 0.052 0.000 0.272 17 S C 0.575 174.610 174.600 -0.941 0.000 1.174 17 S CA -0.846 57.202 58.200 -0.252 0.000 1.004 17 S CB 2.703 65.681 63.200 -0.371 0.000 1.077 17 S HN 0.607 8.921 8.310 0.007 0.000 0.553 18 W N -0.083 120.506 121.300 -1.185 0.000 2.436 18 W HA -0.210 3.607 4.660 -1.524 -0.071 0.284 18 W C 0.853 177.045 176.519 -0.545 0.000 1.225 18 W CA 2.636 59.337 57.345 -1.074 0.000 1.271 18 W CB -0.806 28.303 29.460 -0.586 0.000 1.114 18 W HN 0.499 8.400 8.180 -0.466 0.000 0.559 19 R N 2.181 121.684 120.500 -1.661 0.000 2.073 19 R HA -0.201 3.015 4.340 -1.874 0.000 0.229 19 R C -0.488 175.289 176.300 -0.872 0.000 1.120 19 R CA 1.373 56.431 56.100 -1.737 0.000 0.967 19 R CB 0.385 29.465 30.300 -2.033 0.000 0.862 19 R HN -0.149 7.021 8.270 -1.798 0.022 0.436 20 Y N -9.461 110.579 120.300 -0.433 0.000 2.741 20 Y HA 0.220 4.741 4.550 -0.179 -0.080 0.339 20 Y C -2.661 173.158 175.900 -0.135 0.000 1.226 20 Y CA -2.584 55.378 58.100 -0.230 0.000 1.072 20 Y CB 0.637 38.972 38.460 -0.208 0.000 1.331 20 Y HN -0.160 7.592 8.280 -0.880 0.000 0.453 21 S N 0.925 116.752 115.700 0.212 0.000 2.411 21 S HA 0.151 4.905 4.470 0.187 -0.172 0.294 21 S C -0.533 174.136 174.600 0.115 0.000 1.115 21 S CA -1.299 56.995 58.200 0.157 0.000 1.071 21 S CB 0.322 63.549 63.200 0.044 0.000 0.967 21 S HN 0.490 8.797 8.310 0.182 0.112 0.488 22 Q N 7.551 127.459 119.800 0.179 0.000 2.226 22 Q HA 0.256 4.506 4.340 -0.150 0.000 0.256 22 Q C -2.093 173.957 176.000 0.083 0.000 0.962 22 Q CA -1.582 54.230 55.803 0.015 0.000 0.887 22 Q CB 3.930 32.646 28.738 -0.036 0.000 1.282 22 Q HN 0.532 8.835 8.270 0.299 0.146 0.449 23 A N 1.414 124.238 122.820 0.006 0.000 2.371 23 A HA 0.567 5.110 4.320 0.110 -0.156 0.311 23 A C -2.748 174.852 177.584 0.026 0.000 1.068 23 A CA -1.871 50.196 52.037 0.050 0.000 0.744 23 A CB 3.648 22.666 19.000 0.029 0.000 1.239 23 A HN 0.915 8.915 8.150 -0.082 0.102 0.435 24 D N 3.694 124.142 120.400 0.081 0.000 2.462 24 D HA 0.238 4.881 4.640 0.005 0.000 0.245 24 D C -1.300 175.032 176.300 0.053 0.000 1.122 24 D CA -1.601 52.436 54.000 0.062 0.000 0.864 24 D CB 2.883 43.775 40.800 0.155 0.000 1.098 24 D HN 0.592 8.928 8.370 0.122 0.107 0.541 25 N N 7.056 125.770 118.700 0.024 0.000 2.549 25 N HA 0.010 4.768 4.740 0.030 0.000 0.267 25 N C 0.071 175.595 175.510 0.024 0.000 1.182 25 N CA -1.393 51.671 53.050 0.023 0.000 1.019 25 N CB 0.069 38.563 38.487 0.011 0.000 1.380 25 N HN 0.411 8.794 8.380 0.005 0.000 0.505 26 G N 1.811 110.631 108.800 0.033 0.000 3.061 26 G HA2 -0.123 3.853 3.960 0.027 0.000 0.208 26 G HA3 -0.123 3.877 3.960 0.035 -0.019 0.208 26 G C -0.284 174.629 174.900 0.021 0.000 1.175 26 G CA -0.121 44.997 45.100 0.030 0.000 0.812 26 G HN -0.291 7.997 8.290 0.042 0.027 0.523 27 c N -0.106 118.505 118.600 0.018 0.000 2.403 27 c HA 0.088 4.666 4.570 0.014 0.000 0.361 27 c C 0.124 174.220 174.090 0.010 0.000 1.274 27 c CA -0.964 55.374 56.329 0.014 0.000 2.433 27 c CB 1.206 43.724 42.510 0.014 0.000 2.323 27 c HN -0.016 8.468 8.230 0.019 -0.243 0.614 28 A N 1.002 123.827 122.820 0.008 0.000 2.169 28 A HA -0.029 4.295 4.320 0.006 0.000 0.212 28 A C -0.562 177.025 177.584 0.005 0.000 1.153 28 A CA 1.316 53.357 52.037 0.006 0.000 0.756 28 A CB 0.010 19.013 19.000 0.005 0.000 0.813 28 A HN 0.452 8.607 8.150 0.008 0.000 0.471 29 E N -2.318 117.885 120.200 0.006 0.000 2.320 29 E HA 0.235 4.588 4.350 0.004 0.000 0.264 29 E C -1.911 174.693 176.600 0.006 0.000 0.923 29 E CA -2.587 53.816 56.400 0.005 0.000 0.796 29 E CB 2.566 32.269 29.700 0.005 0.000 1.262 29 E HN -0.533 7.778 8.360 0.007 0.053 0.428 30 T N 2.950 117.507 114.554 0.005 0.000 2.888 30 T HA -0.045 4.469 4.350 0.006 -0.160 0.301 30 T C -0.291 174.415 174.700 0.010 0.000 1.001 30 T CA 1.195 63.299 62.100 0.007 0.000 1.147 30 T CB 0.248 69.120 68.868 0.005 0.000 0.931 30 T HN 0.152 8.394 8.240 0.004 0.000 0.541 31 V N 2.415 122.338 119.914 0.014 0.000 3.114 31 V HA 0.542 4.671 4.120 0.015 0.000 0.308 31 V C -1.772 174.336 176.094 0.025 0.000 1.168 31 V CA -2.625 59.685 62.300 0.017 0.000 1.015 31 V CB 4.055 35.889 31.823 0.018 0.000 1.050 31 V HN 0.762 8.961 8.190 0.015 0.000 0.433 32 T N 5.791 120.360 114.554 0.025 0.000 2.770 32 T HA 0.578 5.156 4.350 0.048 -0.200 0.283 32 T C -1.085 173.633 174.700 0.030 0.000 0.988 32 T CA -0.402 61.717 62.100 0.032 0.000 0.957 32 T CB 0.760 69.641 68.868 0.021 0.000 0.930 32 T HN 0.074 8.326 8.240 0.020 0.000 0.443 33 V N 2.460 122.401 119.914 0.045 0.000 2.769 33 V HA 1.006 5.294 4.120 0.033 -0.149 0.312 33 V C -2.115 173.994 176.094 0.025 0.000 1.061 33 V CA -3.442 58.882 62.300 0.041 0.000 0.931 33 V CB 2.962 34.816 31.823 0.051 0.000 1.010 33 V HN 0.835 9.067 8.190 0.071 0.000 0.433 34 K N 2.409 122.811 120.400 0.005 0.000 2.535 34 K HA 0.477 4.956 4.320 -0.054 -0.191 0.253 34 K C -1.336 175.240 176.600 -0.041 0.000 0.953 34 K CA -2.274 53.992 56.287 -0.035 0.000 0.863 34 K CB 2.309 34.778 32.500 -0.051 0.000 1.111 34 K HN 0.878 9.030 8.250 0.026 0.113 0.431 35 V N 6.630 126.478 119.914 -0.109 0.000 2.585 35 V HA 0.045 4.230 4.120 -0.164 -0.164 0.296 35 V C -1.492 174.392 176.094 -0.349 0.000 1.035 35 V CA 0.901 63.051 62.300 -0.249 0.000 1.084 35 V CB 0.598 32.213 31.823 -0.348 0.000 0.953 35 V HN 0.790 8.928 8.190 -0.088 0.000 0.483 36 V N 8.761 128.446 119.914 -0.382 0.000 2.513 36 V HA 0.566 4.844 4.120 -0.045 -0.185 0.299 36 V C -0.932 175.008 176.094 -0.255 0.000 1.035 36 V CA -1.398 60.731 62.300 -0.285 0.000 0.889 36 V CB 1.858 33.465 31.823 -0.360 0.000 0.988 36 V HN 0.900 8.825 8.190 -0.441 0.000 0.440 37 Y N 5.277 125.508 120.300 -0.115 0.000 2.602 37 Y HA 0.504 5.148 4.550 -0.041 -0.118 0.330 37 Y C 1.716 177.601 175.900 -0.025 0.000 1.114 37 Y CA -1.474 56.609 58.100 -0.028 0.000 1.182 37 Y CB 2.783 41.301 38.460 0.097 0.000 1.305 37 Y HN 0.673 9.185 8.280 0.386 0.000 0.502 38 E N 1.653 121.971 120.200 0.197 0.000 2.108 38 E HA -0.390 4.001 4.350 0.070 0.000 0.203 38 E C 0.195 176.831 176.600 0.060 0.000 1.022 38 E CA 3.596 60.058 56.400 0.103 0.000 0.823 38 E CB -0.314 29.457 29.700 0.119 0.000 0.744 38 E HN 0.587 9.122 8.360 0.292 0.000 0.456 39 D N -5.020 115.400 120.400 0.033 0.000 2.352 39 D HA -0.009 4.618 4.640 -0.021 0.000 0.236 39 D C -0.642 175.648 176.300 -0.016 0.000 1.148 39 D CA -0.648 53.332 54.000 -0.033 0.000 0.844 39 D CB -1.224 39.493 40.800 -0.139 0.000 0.933 39 D HN -0.477 7.904 8.370 0.046 0.017 0.507 40 D N -2.254 118.171 120.400 0.042 0.000 2.708 40 D HA -0.426 4.258 4.640 0.073 0.000 0.236 40 D C -0.769 175.573 176.300 0.070 0.000 1.146 40 D CA 1.771 55.805 54.000 0.057 0.000 0.662 40 D CB -1.839 38.984 40.800 0.038 0.000 1.059 40 D HN 0.095 8.315 8.370 0.062 0.187 0.428 41 T N -4.354 110.274 114.554 0.123 0.000 2.936 41 T HA 0.224 4.649 4.350 0.124 0.000 0.282 41 T C -1.593 173.279 174.700 0.288 0.000 1.003 41 T CA -1.224 60.987 62.100 0.187 0.000 1.005 41 T CB 2.637 71.642 68.868 0.228 0.000 1.097 41 T HN -0.388 7.930 8.240 0.157 0.016 0.532 42 E N 0.652 120.987 120.200 0.225 0.000 2.165 42 E HA 0.386 5.000 4.350 0.143 -0.178 0.266 42 E C 0.787 177.488 176.600 0.169 0.000 0.889 42 E CA -0.741 55.753 56.400 0.158 0.000 0.756 42 E CB 2.096 31.831 29.700 0.059 0.000 1.131 42 E HN 0.074 8.540 8.360 0.176 0.000 0.411 43 G N 4.585 113.483 108.800 0.163 0.000 3.452 43 G HA2 -0.006 4.117 3.960 0.272 0.000 0.258 43 G HA3 -0.006 4.155 3.960 0.146 -0.114 0.258 43 G C -1.811 173.085 174.900 -0.007 0.000 1.305 43 G CA -0.250 44.961 45.100 0.185 0.000 1.514 43 G HN 1.007 9.187 8.290 0.002 0.111 0.593 44 L N -3.540 117.582 121.223 -0.169 0.000 0.588 44 L HA -0.351 3.799 4.340 -0.316 0.000 0.356 44 L C -0.995 175.434 176.870 -0.735 0.000 1.005 44 L CA 0.106 54.645 54.840 -0.502 0.000 1.223 44 L CB 0.379 42.032 42.059 -0.676 0.000 0.021 44 L HN -0.438 7.619 8.230 -0.068 0.132 0.093 45 c N 3.286 121.514 118.600 -0.619 0.000 2.303 45 c HA 0.270 4.908 4.570 -0.222 -0.202 0.341 45 c C -0.146 173.732 174.090 -0.352 0.000 1.244 45 c CA -0.852 55.267 56.329 -0.350 0.000 1.765 45 c CB -1.352 41.057 42.510 -0.170 0.000 2.379 45 c HN 0.296 8.209 8.230 -0.527 0.000 0.530 46 Y N 6.186 126.474 120.300 -0.019 0.000 2.361 46 Y HA 0.165 4.700 4.550 -0.024 0.000 0.337 46 Y C -1.540 174.346 175.900 -0.024 0.000 0.965 46 Y CA -1.556 56.528 58.100 -0.027 0.000 1.091 46 Y CB 3.402 41.838 38.460 -0.041 0.000 1.182 46 Y HN 1.060 9.274 8.280 0.066 0.105 0.450 47 A N 4.134 127.042 122.820 0.146 0.000 2.409 47 A HA 0.212 4.709 4.320 0.056 -0.144 0.267 47 A C -1.322 176.288 177.584 0.043 0.000 1.127 47 A CA -0.380 51.698 52.037 0.069 0.000 0.795 47 A CB 0.614 19.643 19.000 0.048 0.000 1.061 47 A HN 0.408 8.661 8.150 0.172 0.000 0.502 48 V N 4.476 124.406 119.914 0.026 0.000 2.577 48 V HA 0.120 4.394 4.120 -0.010 -0.160 0.303 48 V C -1.284 174.812 176.094 0.003 0.000 1.042 48 V CA -1.333 60.969 62.300 0.004 0.000 0.872 48 V CB 3.370 35.195 31.823 0.002 0.000 0.998 48 V HN 0.788 8.888 8.190 0.030 0.108 0.423 49 A N 8.033 130.849 122.820 -0.006 0.000 2.332 49 A HA 0.305 4.624 4.320 -0.001 0.000 0.258 49 A C -2.440 175.142 177.584 -0.005 0.000 1.087 49 A CA -2.708 49.326 52.037 -0.005 0.000 0.802 49 A CB -0.602 18.392 19.000 -0.010 0.000 1.042 49 A HN 0.849 9.391 8.150 -0.014 -0.401 0.489 50 P HA -0.362 4.214 4.420 0.004 -0.153 0.267 50 P C 0.265 177.564 177.300 -0.003 0.000 1.209 50 P CA 0.942 64.043 63.100 0.001 0.000 0.763 50 P CB -0.804 30.897 31.700 0.002 0.000 0.816 51 G N 5.034 113.834 108.800 -0.001 0.000 2.162 51 G HA2 -0.543 3.418 3.960 0.000 0.000 0.260 51 G HA3 -0.543 3.414 3.960 -0.005 0.000 0.260 51 G C -1.110 173.780 174.900 -0.017 0.000 0.976 51 G CA -0.111 44.986 45.100 -0.005 0.000 0.655 51 G HN 0.713 9.006 8.290 0.004 0.000 0.533 52 Q N 0.063 119.850 119.800 -0.021 0.000 2.260 52 Q HA 0.228 4.541 4.340 -0.045 0.000 0.242 52 Q C -1.474 174.498 176.000 -0.047 0.000 0.932 52 Q CA -0.819 54.961 55.803 -0.038 0.000 0.891 52 Q CB 1.745 30.460 28.738 -0.037 0.000 1.222 52 Q HN 0.066 8.189 8.270 -0.014 0.138 0.453 53 I N 2.268 122.791 120.570 -0.077 0.000 2.466 53 I HA 0.873 5.157 4.170 -0.083 -0.164 0.289 53 I C -0.397 175.630 176.117 -0.149 0.000 1.026 53 I CA -1.951 59.283 61.300 -0.109 0.000 1.078 53 I CB 1.351 39.268 38.000 -0.138 0.000 1.249 53 I HN 0.211 8.370 8.210 -0.085 0.000 0.429 54 T N 7.884 122.340 114.554 -0.164 0.000 2.923 54 T HA 0.430 4.645 4.350 -0.256 -0.018 0.311 54 T C -1.196 173.343 174.700 -0.267 0.000 1.183 54 T CA -1.606 60.360 62.100 -0.223 0.000 1.020 54 T CB 3.238 71.993 68.868 -0.188 0.000 1.165 54 T HN 0.959 9.121 8.240 -0.130 0.000 0.482 55 T N 7.001 121.330 114.554 -0.375 0.000 2.869 55 T HA 0.054 4.299 4.350 -0.341 -0.099 0.295 55 T C -0.309 174.195 174.700 -0.326 0.000 0.987 55 T CA 0.081 61.944 62.100 -0.394 0.000 1.109 55 T CB 0.230 68.768 68.868 -0.550 0.000 0.932 55 T HN 0.242 8.240 8.240 -0.404 0.000 0.518 56 V N -1.877 117.956 119.914 -0.136 0.000 3.392 56 V HA 0.531 4.778 4.120 0.211 0.000 0.294 56 V C -1.837 174.304 176.094 0.079 0.000 1.561 56 V CA -1.479 60.860 62.300 0.066 0.000 1.056 56 V CB 1.930 33.806 31.823 0.087 0.000 0.882 56 V HN 0.921 8.928 8.190 -0.118 0.112 0.440 57 G N -0.490 108.334 108.800 0.040 0.000 2.321 57 G HA2 0.049 4.117 3.960 0.181 0.000 0.296 57 G HA3 0.049 4.037 3.960 0.048 0.000 0.296 57 G C -2.797 172.202 174.900 0.164 0.000 1.287 57 G CA 0.632 45.808 45.100 0.127 0.000 0.846 57 G HN -0.603 7.686 8.290 -0.003 0.000 0.508 58 D N 1.728 122.301 120.400 0.287 0.000 2.368 58 D HA -0.033 4.665 4.640 0.097 0.000 0.240 58 D C 0.404 176.805 176.300 0.169 0.000 1.169 58 D CA 2.019 56.129 54.000 0.183 0.000 0.906 58 D CB 0.893 41.776 40.800 0.138 0.000 1.187 58 D HN -0.003 8.670 8.370 0.504 0.000 0.435 59 G N -3.000 105.815 108.800 0.024 0.000 2.547 59 G HA2 0.257 4.215 3.960 -0.081 0.000 0.291 59 G HA3 0.257 4.151 3.960 -0.290 -0.108 0.291 59 G C 0.180 175.037 174.900 -0.071 0.000 1.211 59 G CA -0.884 44.146 45.100 -0.117 0.000 0.950 59 G HN 0.086 8.375 8.290 -0.002 0.000 0.504 60 Y N -2.809 117.484 120.300 -0.012 0.000 2.488 60 Y HA 0.104 4.605 4.550 -0.344 -0.157 0.319 60 Y C 0.667 176.415 175.900 -0.254 0.000 1.212 60 Y CA -2.568 55.374 58.100 -0.263 0.000 1.273 60 Y CB -1.227 37.052 38.460 -0.301 0.000 1.074 60 Y HN -0.021 7.771 8.280 -0.644 0.101 0.503 61 I N -6.011 114.577 120.570 0.030 0.000 2.916 61 I HA -0.148 4.104 4.170 0.137 0.000 0.267 61 I C 0.868 177.011 176.117 0.042 0.000 1.263 61 I CA 0.830 62.180 61.300 0.083 0.000 1.471 61 I CB -0.689 37.383 38.000 0.120 0.000 1.089 61 I HN -0.900 7.213 8.210 -0.021 0.084 0.468 62 G N -1.133 107.673 108.800 0.010 0.000 2.260 62 G HA2 -0.275 3.826 3.960 0.032 0.000 0.179 62 G HA3 -0.275 3.711 3.960 0.043 0.000 0.179 62 G C 1.564 176.487 174.900 0.039 0.000 1.002 62 G CA 0.033 45.152 45.100 0.031 0.000 0.677 62 G HN -0.399 7.829 8.290 -0.011 0.055 0.486 63 S N 3.133 118.863 115.700 0.050 0.000 2.359 63 S HA -0.256 4.242 4.470 0.047 0.000 0.222 63 S C 0.270 174.916 174.600 0.077 0.000 1.038 63 S CA 3.165 61.407 58.200 0.069 0.000 1.051 63 S CB 0.049 63.302 63.200 0.089 0.000 0.944 63 S HN 0.279 8.620 8.310 0.052 0.000 0.433 64 H N -0.765 118.188 119.070 -0.194 0.000 2.375 64 H HA 0.092 4.591 4.556 -0.302 -0.125 0.230 64 H C -0.300 174.916 175.328 -0.187 0.000 1.511 64 H CA -0.846 54.962 56.048 -0.401 0.000 1.215 64 H CB -0.459 28.625 29.762 -1.130 0.000 1.580 64 H HN -0.365 7.970 8.280 0.093 0.000 0.537 65 G N 0.785 109.612 108.800 0.044 0.000 2.692 65 G HA2 -0.466 3.646 3.960 0.174 0.000 0.339 65 G HA3 -0.466 3.612 3.960 0.197 0.000 0.339 65 G C -1.795 173.284 174.900 0.299 0.000 1.226 65 G CA 0.980 46.193 45.100 0.188 0.000 0.979 65 G HN 0.226 8.378 8.290 0.003 0.139 0.549 66 H N 0.841 120.040 119.070 0.215 0.000 2.894 66 H HA 0.151 4.953 4.556 0.331 -0.048 0.368 66 H C -1.811 173.723 175.328 0.342 0.000 1.181 66 H CA -2.244 53.972 56.048 0.280 0.000 1.146 66 H CB 3.684 33.562 29.762 0.195 0.000 1.839 66 H HN -0.400 8.139 8.280 0.433 0.000 0.557 67 A N 0.499 123.554 122.820 0.393 0.000 2.498 67 A HA -0.268 4.134 4.320 -0.040 -0.106 0.239 67 A C 0.220 177.836 177.584 0.053 0.000 1.068 67 A CA 0.759 52.845 52.037 0.083 0.000 0.766 67 A CB 0.529 19.494 19.000 -0.059 0.000 1.003 67 A HN 0.593 9.364 8.150 0.377 -0.394 0.497 68 R N 1.319 121.744 120.500 -0.124 0.000 2.074 68 R HA 0.158 4.500 4.340 0.004 0.000 0.218 68 R C -0.044 176.228 176.300 -0.048 0.000 1.137 68 R CA 0.621 56.637 56.100 -0.139 0.000 0.998 68 R CB 1.260 31.337 30.300 -0.372 0.000 0.895 68 R HN 1.009 9.014 8.270 -0.261 0.109 0.442 69 Y N -7.375 112.931 120.300 0.010 0.000 2.702 69 Y HA 0.143 4.696 4.550 0.004 0.000 0.336 69 Y C -2.541 173.344 175.900 -0.024 0.000 1.203 69 Y CA -2.585 55.514 58.100 -0.001 0.000 1.072 69 Y CB 1.203 39.666 38.460 0.006 0.000 1.327 69 Y HN -0.722 7.139 8.280 -0.698 0.000 0.456 70 L N 0.965 122.310 121.223 0.203 0.000 2.331 70 L HA 0.011 4.388 4.340 0.061 0.000 0.278 70 L C -0.210 176.821 176.870 0.268 0.000 1.106 70 L CA -0.137 54.791 54.840 0.147 0.000 0.824 70 L CB 0.950 43.062 42.059 0.089 0.000 1.142 70 L HN 0.402 8.768 8.230 0.226 0.000 0.443 71 A N 4.017 126.966 122.820 0.215 0.000 2.311 71 A HA 0.729 5.198 4.320 0.153 -0.058 0.334 71 A C -0.924 176.708 177.584 0.080 0.000 1.139 71 A CA -1.810 50.330 52.037 0.172 0.000 0.830 71 A CB 2.896 22.023 19.000 0.211 0.000 1.234 71 A HN 0.995 9.097 8.150 0.125 0.122 0.483 72 R N -0.413 120.118 120.500 0.051 0.000 2.726 72 R HA 0.225 4.696 4.340 0.031 -0.112 0.272 72 R C 0.953 177.266 176.300 0.022 0.000 1.097 72 R CA 0.566 56.685 56.100 0.031 0.000 1.198 72 R CB 0.779 31.091 30.300 0.019 0.000 1.114 72 R HN 0.619 8.812 8.270 0.047 0.104 0.550 73 c N -2.031 116.576 118.600 0.011 0.000 2.522 73 c HA -0.027 4.543 4.570 0.000 0.000 0.280 73 c C -0.115 173.978 174.090 0.004 0.000 1.303 73 c CA 2.074 58.404 56.329 0.002 0.000 1.709 73 c CB -0.050 42.456 42.510 -0.007 0.000 2.071 73 c HN 0.230 8.468 8.230 0.013 0.000 0.492 74 L N 0.000 121.226 121.223 0.006 0.000 0.000 74 L HA 0.000 4.342 4.340 0.004 0.000 0.000 74 L CA 0.000 54.843 54.840 0.004 0.000 0.000 74 L CB 0.000 42.061 42.059 0.003 0.000 0.000 74 L HN 0.000 8.235 8.230 0.008 0.000 0.000