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 1ig4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAEDWLDCPA LGPGWKRREV FRKSGATCGR SDTYYQSPTG DRIRSKVELT DATA SEQUENCE RYLGPACDLT LFDFKQGILC YPAPK 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 4.487 4.480 0.011 0.000 0.000 1 M C 0.000 176.322 176.300 0.037 0.000 0.000 1 M CA 0.000 55.315 55.300 0.024 0.000 0.000 1 M CB 0.000 32.623 32.600 0.038 0.000 0.000 2 A N 0.566 123.431 122.820 0.075 0.000 1.936 2 A HA -0.169 4.279 4.320 0.214 0.000 0.254 2 A C -0.512 177.075 177.584 0.005 0.000 1.352 2 A CA 0.268 52.372 52.037 0.111 0.000 0.724 2 A CB -0.213 18.866 19.000 0.131 0.000 1.196 2 A HN 0.075 8.281 8.150 0.095 0.000 0.283 3 E N 0.457 120.597 120.200 -0.101 0.000 2.008 3 E HA -0.179 4.127 4.350 -0.075 0.000 0.191 3 E C -0.058 176.461 176.600 -0.135 0.000 0.986 3 E CA 1.271 57.594 56.400 -0.129 0.000 0.807 3 E CB 0.586 30.170 29.700 -0.193 0.000 0.766 3 E HN 0.114 8.386 8.360 -0.147 0.000 0.450 4 D N -3.598 116.651 120.400 -0.252 0.000 2.362 4 D HA 0.072 4.686 4.640 -0.043 0.000 0.228 4 D C -2.509 173.672 176.300 -0.198 0.000 1.326 4 D CA -0.128 53.783 54.000 -0.149 0.000 0.927 4 D CB 0.696 41.423 40.800 -0.122 0.000 1.501 4 D HN -0.322 7.772 8.370 -0.459 0.000 0.519 5 W N 1.721 123.042 121.300 0.034 0.000 2.342 5 W HA 0.153 4.989 4.660 0.065 -0.137 0.310 5 W C -0.187 176.366 176.519 0.057 0.000 1.128 5 W CA -1.055 56.321 57.345 0.052 0.000 1.322 5 W CB 0.881 30.367 29.460 0.043 0.000 1.251 5 W HN 0.174 8.479 8.180 0.207 0.000 0.439 6 L N 5.302 126.735 121.223 0.349 0.000 2.330 6 L HA 0.435 4.888 4.340 0.189 0.000 0.271 6 L C -0.474 176.549 176.870 0.255 0.000 1.013 6 L CA -1.819 53.158 54.840 0.228 0.000 0.816 6 L CB 2.813 44.957 42.059 0.141 0.000 1.287 6 L HN 1.081 9.421 8.230 0.360 0.106 0.435 7 D N -0.305 120.204 120.400 0.181 0.000 2.335 7 D HA -0.150 4.607 4.640 0.195 0.000 0.236 7 D C -0.565 175.849 176.300 0.191 0.000 1.297 7 D CA 2.054 56.160 54.000 0.177 0.000 0.906 7 D CB 0.905 41.776 40.800 0.119 0.000 1.164 7 D HN 0.163 8.619 8.370 0.143 0.000 0.469 8 C N -1.914 117.510 119.300 0.206 0.000 3.296 8 C HA 0.574 5.194 4.460 0.104 -0.097 0.317 8 C C -1.595 173.468 174.990 0.120 0.000 1.040 8 C CA -3.491 55.630 59.018 0.172 0.000 1.352 8 C CB 2.187 30.104 27.740 0.294 0.000 1.797 8 C HN -0.037 8.324 8.230 0.217 0.000 0.552 9 P HA -0.008 4.453 4.420 0.067 0.000 0.237 9 P C -0.456 176.840 177.300 -0.006 0.000 1.178 9 P CA 0.793 63.915 63.100 0.036 0.000 0.766 9 P CB -0.016 31.694 31.700 0.017 0.000 0.876 10 A N -2.795 120.004 122.820 -0.035 0.000 2.186 10 A HA -0.231 4.163 4.320 -0.026 -0.089 0.219 10 A C -0.019 177.533 177.584 -0.052 0.000 1.159 10 A CA 1.754 53.781 52.037 -0.016 0.000 0.680 10 A CB -0.139 18.862 19.000 0.002 0.000 0.787 10 A HN -0.339 7.715 8.150 -0.034 0.076 0.467 11 L N -5.943 115.172 121.223 -0.180 0.000 2.920 11 L HA 0.150 4.373 4.340 -0.196 0.000 0.168 11 L C 0.185 177.048 176.870 -0.012 0.000 1.141 11 L CA 0.516 55.196 54.840 -0.267 0.000 0.859 11 L CB 2.087 43.541 42.059 -1.008 0.000 1.398 11 L HN -0.857 7.228 8.230 -0.137 0.063 0.517 12 G N -4.836 104.049 108.800 0.142 0.000 2.490 12 G HA2 0.234 4.269 3.960 0.124 0.000 0.308 12 G HA3 0.234 4.330 3.960 0.226 0.000 0.308 12 G C -3.499 171.566 174.900 0.276 0.000 1.286 12 G CA 0.081 45.307 45.100 0.210 0.000 0.825 12 G HN -0.614 7.770 8.290 0.157 0.000 0.479 13 P HA 0.108 4.612 4.420 0.140 0.000 0.276 13 P C 0.046 177.428 177.300 0.137 0.000 1.230 13 P CA 0.491 63.677 63.100 0.144 0.000 0.776 13 P CB 0.203 31.954 31.700 0.085 0.000 0.888 14 G N 0.779 109.639 108.800 0.100 0.000 2.349 14 G HA2 -0.263 3.681 3.960 -0.027 0.000 0.213 14 G HA3 -0.263 3.755 3.960 -0.054 -0.090 0.213 14 G C -0.504 174.386 174.900 -0.018 0.000 1.044 14 G CA -0.527 44.570 45.100 -0.004 0.000 0.633 14 G HN 0.294 8.650 8.290 0.109 0.000 0.506 15 W N 1.435 122.762 121.300 0.046 0.000 2.170 15 W HA -0.331 4.599 4.660 0.069 -0.229 0.342 15 W C -0.589 175.982 176.519 0.086 0.000 1.294 15 W CA 1.053 58.443 57.345 0.075 0.000 1.246 15 W CB 0.648 30.171 29.460 0.105 0.000 1.156 15 W HN -0.629 7.700 8.180 0.379 0.079 0.572 16 K N 0.794 121.430 120.400 0.394 0.000 2.482 16 K HA 0.598 5.246 4.320 0.351 -0.118 0.251 16 K C -1.648 175.372 176.600 0.699 0.000 0.936 16 K CA -1.575 54.929 56.287 0.361 0.000 0.791 16 K CB 4.217 36.687 32.500 -0.050 0.000 1.213 16 K HN -0.207 8.309 8.250 0.444 0.000 0.428 17 R N 2.666 123.586 120.500 0.699 0.000 2.778 17 R HA 0.685 5.667 4.340 0.871 -0.119 0.277 17 R C -1.983 174.547 176.300 0.384 0.000 0.977 17 R CA -1.907 54.602 56.100 0.683 0.000 0.950 17 R CB 3.978 34.578 30.300 0.499 0.000 1.165 17 R HN 1.240 9.725 8.270 0.540 0.109 0.474 18 R N 0.096 120.595 120.500 -0.002 0.000 2.799 18 R HA 0.924 5.281 4.340 -0.295 -0.194 0.270 18 R C -1.966 174.203 176.300 -0.219 0.000 1.010 18 R CA -1.638 54.225 56.100 -0.395 0.000 0.916 18 R CB 4.725 34.265 30.300 -1.267 0.000 1.228 18 R HN 0.705 8.917 8.270 0.054 0.090 0.469 19 E N 0.714 120.803 120.200 -0.186 0.000 2.195 19 E HA 0.158 4.475 4.350 -0.055 0.000 0.271 19 E C -1.470 175.110 176.600 -0.033 0.000 0.923 19 E CA -1.242 55.114 56.400 -0.073 0.000 0.790 19 E CB 3.172 32.843 29.700 -0.048 0.000 1.155 19 E HN 0.099 8.318 8.360 -0.235 0.000 0.402 20 V N 2.889 122.845 119.914 0.070 0.000 2.398 20 V HA 0.238 4.381 4.120 0.038 0.000 0.282 20 V C -1.657 174.549 176.094 0.186 0.000 1.014 20 V CA -1.984 60.375 62.300 0.099 0.000 0.838 20 V CB 1.140 33.048 31.823 0.142 0.000 1.018 20 V HN 0.467 8.629 8.190 0.090 0.081 0.432 21 F N 9.246 129.190 119.950 -0.010 0.000 2.783 21 F HA 0.136 4.775 4.527 0.013 -0.105 0.338 21 F C -0.550 175.252 175.800 0.004 0.000 1.178 21 F CA -1.683 56.317 58.000 0.001 0.000 1.343 21 F CB -1.182 37.812 39.000 -0.010 0.000 1.496 21 F HN 0.522 8.980 8.300 0.264 0.000 0.583 22 R N 0.205 120.680 120.500 -0.041 0.000 3.514 22 R HA -0.369 3.949 4.340 -0.037 0.000 0.604 22 R C -1.153 175.124 176.300 -0.038 0.000 0.241 22 R CA 1.375 57.429 56.100 -0.076 0.000 1.862 22 R CB -0.297 29.892 30.300 -0.184 0.000 0.904 22 R HN -0.251 7.939 8.270 0.024 0.094 0.608 23 K N -0.753 119.623 120.400 -0.040 0.000 2.631 23 K HA 0.104 4.425 4.320 0.001 0.000 0.200 23 K C -0.637 175.948 176.600 -0.024 0.000 1.481 23 K CA 0.001 56.277 56.287 -0.018 0.000 1.087 23 K CB 1.993 34.482 32.500 -0.018 0.000 1.502 23 K HN 0.342 8.562 8.250 -0.050 0.000 0.560 24 S N -3.876 111.804 115.700 -0.033 0.000 2.615 24 S HA -0.003 4.447 4.470 -0.033 0.000 0.272 24 S C -0.419 174.165 174.600 -0.027 0.000 1.112 24 S CA 0.329 58.512 58.200 -0.028 0.000 0.985 24 S CB 0.966 64.156 63.200 -0.017 0.000 1.205 24 S HN -0.400 7.888 8.310 -0.037 0.000 0.469 25 G N 1.972 110.759 108.800 -0.021 0.000 4.257 25 G HA2 -0.262 3.689 3.960 -0.014 0.000 0.270 25 G HA3 -0.262 3.687 3.960 -0.018 0.000 0.270 25 G C -1.603 173.285 174.900 -0.019 0.000 1.717 25 G CA 0.320 45.409 45.100 -0.018 0.000 1.170 25 G HN 0.236 8.515 8.290 -0.019 0.000 0.642 26 A N 1.560 124.367 122.820 -0.022 0.000 1.704 26 A HA 0.352 4.659 4.320 -0.022 0.000 0.205 26 A C 0.594 178.159 177.584 -0.031 0.000 1.837 26 A CA 0.896 52.920 52.037 -0.023 0.000 1.364 26 A CB 0.860 19.851 19.000 -0.016 0.000 1.377 26 A HN 0.265 8.401 8.150 -0.024 0.000 0.390 27 T N -1.750 112.785 114.554 -0.032 0.000 3.160 27 T HA -0.064 4.262 4.350 -0.039 0.000 0.257 27 T C 0.112 174.767 174.700 -0.075 0.000 1.147 27 T CA -0.095 61.980 62.100 -0.042 0.000 1.064 27 T CB 0.107 68.960 68.868 -0.025 0.000 0.949 27 T HN 0.002 8.226 8.240 -0.026 0.000 0.526 28 C N 2.366 121.620 119.300 -0.076 0.000 2.502 28 C HA -0.595 3.791 4.460 -0.124 0.000 0.404 28 C C 0.947 175.829 174.990 -0.181 0.000 1.409 28 C CA 3.019 61.968 59.018 -0.115 0.000 1.648 28 C CB 0.394 28.088 27.740 -0.076 0.000 2.571 28 C HN -0.366 7.743 8.230 -0.056 0.088 0.601 29 G N 5.624 114.225 108.800 -0.331 0.000 2.213 29 G HA2 -0.313 3.227 3.960 -0.699 0.000 0.226 29 G HA3 -0.313 3.473 3.960 -0.290 0.000 0.226 29 G C -0.780 173.750 174.900 -0.617 0.000 0.992 29 G CA -0.196 44.604 45.100 -0.499 0.000 0.632 29 G HN 0.342 8.417 8.290 -0.357 0.000 0.511 30 R N 1.251 121.514 120.500 -0.395 0.000 2.500 30 R HA 0.170 4.399 4.340 -0.184 0.000 0.275 30 R C -1.194 174.970 176.300 -0.227 0.000 1.051 30 R CA -0.890 55.068 56.100 -0.238 0.000 1.088 30 R CB 1.208 31.448 30.300 -0.099 0.000 1.063 30 R HN -0.511 7.507 8.270 -0.299 0.073 0.511 31 S N 1.656 117.343 115.700 -0.021 0.000 2.474 31 S HA 0.197 5.000 4.470 0.183 -0.224 0.321 31 S C -1.412 173.269 174.600 0.136 0.000 1.080 31 S CA -1.313 56.981 58.200 0.157 0.000 1.106 31 S CB 1.410 64.809 63.200 0.333 0.000 0.984 31 S HN 0.096 8.418 8.310 0.019 0.000 0.464 32 D N 6.038 126.517 120.400 0.132 0.000 2.391 32 D HA 0.297 4.976 4.640 0.065 0.000 0.245 32 D C -0.945 175.290 176.300 -0.107 0.000 1.069 32 D CA -0.532 53.501 54.000 0.055 0.000 0.831 32 D CB 3.411 44.337 40.800 0.210 0.000 1.204 32 D HN 0.697 9.043 8.370 0.157 0.119 0.503 33 T N 4.678 118.966 114.554 -0.443 0.000 2.744 33 T HA 0.408 4.803 4.350 -0.237 -0.188 0.291 33 T C -1.117 172.882 174.700 -1.169 0.000 0.957 33 T CA -0.347 61.440 62.100 -0.521 0.000 1.002 33 T CB 0.555 69.204 68.868 -0.365 0.000 0.919 33 T HN 0.320 8.254 8.240 -0.510 0.000 0.468 34 Y N 6.485 126.318 120.300 -0.779 0.000 2.409 34 Y HA 0.021 3.891 4.550 -1.133 0.000 0.339 34 Y C -1.521 173.987 175.900 -0.653 0.000 1.033 34 Y CA -0.690 56.893 58.100 -0.861 0.000 1.094 34 Y CB 3.372 41.629 38.460 -0.339 0.000 1.210 34 Y HN 0.029 8.187 8.280 -0.203 0.000 0.456 35 Y N -3.154 117.406 120.300 0.434 0.000 2.457 35 Y HA 0.712 5.897 4.550 0.816 -0.145 0.343 35 Y C -1.790 174.416 175.900 0.510 0.000 0.994 35 Y CA -2.490 55.964 58.100 0.590 0.000 1.031 35 Y CB 2.526 41.299 38.460 0.521 0.000 1.246 35 Y HN 0.375 8.418 8.280 -0.395 0.000 0.449 36 Q N 2.096 122.175 119.800 0.464 0.000 2.214 36 Q HA 0.479 4.956 4.340 0.073 -0.094 0.251 36 Q C 0.150 175.905 176.000 -0.407 0.000 0.936 36 Q CA -1.684 54.136 55.803 0.029 0.000 0.894 36 Q CB 3.144 31.755 28.738 -0.212 0.000 1.252 36 Q HN 0.225 8.769 8.270 0.458 0.000 0.448 37 S N 3.688 118.875 115.700 -0.855 0.000 2.687 37 S HA -0.088 1.936 4.470 -4.077 0.000 0.248 37 S C -0.038 173.706 174.600 -1.426 0.000 1.390 37 S CA 1.090 58.189 58.200 -1.836 0.000 0.963 37 S CB -1.005 61.655 63.200 -0.899 0.000 0.957 37 S HN 1.000 8.857 8.310 -0.539 0.129 0.584 38 P HA 0.178 4.445 4.420 -0.520 -0.160 0.251 38 P C -0.635 176.479 177.300 -0.310 0.000 1.223 38 P CA 1.592 64.305 63.100 -0.646 0.000 0.796 38 P CB 0.636 32.112 31.700 -0.373 0.000 1.068 39 T N -3.436 110.957 114.554 -0.269 0.000 3.781 39 T HA 0.057 4.318 4.350 -0.148 0.000 0.313 39 T C -1.438 173.193 174.700 -0.116 0.000 0.881 39 T CA -0.247 61.769 62.100 -0.141 0.000 0.935 39 T CB 0.373 69.203 68.868 -0.064 0.000 1.187 39 T HN -0.578 7.416 8.240 -0.332 0.047 0.663 40 G N 1.049 109.732 108.800 -0.194 0.000 2.496 40 G HA2 -0.046 3.796 3.960 -0.197 0.000 0.220 40 G HA3 -0.046 3.856 3.960 -0.097 0.000 0.220 40 G C -2.604 172.059 174.900 -0.396 0.000 3.253 40 G CA 0.478 45.462 45.100 -0.193 0.000 0.843 40 G HN -0.470 7.640 8.290 -0.300 0.000 0.512 41 D N -0.637 119.479 120.400 -0.473 0.000 2.419 41 D HA -0.080 4.262 4.640 -0.497 0.000 0.194 41 D C -1.979 174.112 176.300 -0.349 0.000 1.096 41 D CA 0.762 54.392 54.000 -0.616 0.000 0.821 41 D CB 2.074 42.013 40.800 -1.435 0.000 3.027 41 D HN -0.581 7.567 8.370 -0.371 0.000 0.479 42 R N 4.179 124.569 120.500 -0.184 0.000 2.204 42 R HA 0.192 4.531 4.340 -0.000 0.000 0.341 42 R C -1.223 175.127 176.300 0.083 0.000 1.035 42 R CA -0.237 55.851 56.100 -0.020 0.000 0.887 42 R CB 0.219 30.521 30.300 0.004 0.000 1.114 42 R HN 0.260 8.418 8.270 -0.187 0.000 0.473 43 I N 5.020 125.719 120.570 0.215 0.000 2.412 43 I HA 0.135 4.784 4.170 0.234 -0.339 0.296 43 I C -0.690 175.658 176.117 0.385 0.000 0.987 43 I CA -1.747 59.750 61.300 0.328 0.000 1.180 43 I CB 2.687 40.982 38.000 0.491 0.000 1.340 43 I HN 0.050 8.408 8.210 0.246 0.000 0.455 44 R N 4.910 125.592 120.500 0.303 0.000 2.437 44 R HA 0.130 4.462 4.340 -0.014 0.000 0.257 44 R C -1.293 175.178 176.300 0.285 0.000 0.927 44 R CA 0.233 56.431 56.100 0.163 0.000 1.078 44 R CB 1.492 31.923 30.300 0.218 0.000 1.161 44 R HN 0.498 8.929 8.270 0.267 0.000 0.529 45 S N -4.960 111.045 115.700 0.508 0.000 2.843 45 S HA 0.142 5.285 4.470 1.121 0.000 0.301 45 S C -0.369 174.463 174.600 0.387 0.000 1.206 45 S CA -1.147 57.458 58.200 0.675 0.000 0.875 45 S CB 1.674 65.120 63.200 0.409 0.000 1.248 45 S HN -0.919 7.642 8.310 0.417 0.000 0.555 46 K N 1.932 122.508 120.400 0.293 0.000 2.076 46 K HA -0.067 4.059 4.320 -0.325 0.000 0.204 46 K C 1.878 178.458 176.600 -0.033 0.000 1.051 46 K CA 2.812 59.091 56.287 -0.013 0.000 0.949 46 K CB -0.139 32.418 32.500 0.095 0.000 0.726 46 K HN 0.169 8.644 8.250 0.376 0.000 0.443 47 V N 0.004 119.942 119.914 0.039 0.000 2.255 47 V HA -0.582 3.545 4.120 0.012 0.000 0.247 47 V C 1.486 177.612 176.094 0.054 0.000 1.051 47 V CA 4.809 67.129 62.300 0.033 0.000 1.018 47 V CB -0.263 31.585 31.823 0.043 0.000 0.641 47 V HN -0.232 8.001 8.190 0.072 0.000 0.445 48 E N -1.339 118.919 120.200 0.097 0.000 2.130 48 E HA -0.391 4.028 4.350 0.116 0.000 0.196 48 E C 2.531 179.215 176.600 0.141 0.000 0.998 48 E CA 3.206 59.684 56.400 0.129 0.000 0.806 48 E CB -0.240 29.567 29.700 0.178 0.000 0.738 48 E HN -0.707 7.724 8.360 0.118 0.000 0.459 49 L N -1.329 119.935 121.223 0.069 0.000 2.056 49 L HA -0.261 4.207 4.340 0.214 0.000 0.207 49 L C 1.888 178.759 176.870 0.002 0.000 1.078 49 L CA 3.208 58.045 54.840 -0.006 0.000 0.749 49 L CB 0.133 41.925 42.059 -0.446 0.000 0.901 49 L HN -0.591 7.556 8.230 0.034 0.103 0.433 50 T N 0.246 114.776 114.554 -0.040 0.000 3.007 50 T HA -0.332 3.994 4.350 -0.040 0.000 0.270 50 T C 1.744 176.474 174.700 0.049 0.000 1.107 50 T CA 4.036 66.127 62.100 -0.015 0.000 1.118 50 T CB -0.230 68.624 68.868 -0.023 0.000 0.889 50 T HN 0.386 8.387 8.240 -0.060 0.203 0.506 51 R N 1.564 122.121 120.500 0.096 0.000 2.051 51 R HA -0.164 4.229 4.340 0.089 0.000 0.225 51 R C 2.418 178.835 176.300 0.194 0.000 1.155 51 R CA 2.853 59.029 56.100 0.126 0.000 0.945 51 R CB -0.514 29.866 30.300 0.133 0.000 0.840 51 R HN -0.272 7.869 8.270 0.099 0.188 0.432 52 Y N 1.135 121.485 120.300 0.083 0.000 2.384 52 Y HA -0.233 4.356 4.550 0.064 0.000 0.289 52 Y C 1.050 177.006 175.900 0.093 0.000 1.152 52 Y CA 2.470 60.625 58.100 0.093 0.000 1.258 52 Y CB -0.108 38.438 38.460 0.143 0.000 0.979 52 Y HN -0.699 7.796 8.280 0.359 0.000 0.549 53 L N -6.073 115.229 121.223 0.132 0.000 2.477 53 L HA 0.111 4.443 4.340 -0.014 0.000 0.220 53 L C -0.990 175.880 176.870 0.001 0.000 1.106 53 L CA 0.370 55.229 54.840 0.032 0.000 0.851 53 L CB 0.753 42.837 42.059 0.042 0.000 0.994 53 L HN -0.708 7.587 8.230 0.182 0.044 0.462 54 G N -3.564 105.249 108.800 0.020 0.000 2.617 54 G HA2 -0.166 3.803 3.960 0.016 0.000 0.686 54 G HA3 -0.166 3.792 3.960 -0.003 0.000 0.686 54 G C -2.209 172.698 174.900 0.012 0.000 1.214 54 G CA -0.891 44.215 45.100 0.010 0.000 0.796 54 G HN -0.682 7.465 8.290 0.053 0.174 0.654 55 P HA -0.026 4.400 4.420 0.011 0.000 0.222 55 P C -0.250 177.052 177.300 0.003 0.000 1.153 55 P CA 1.122 64.228 63.100 0.009 0.000 0.798 55 P CB 0.535 32.242 31.700 0.011 0.000 0.796 56 A N -3.387 119.434 122.820 0.001 0.000 2.067 56 A HA -0.123 4.196 4.320 -0.001 0.000 0.217 56 A C 0.693 178.275 177.584 -0.004 0.000 1.156 56 A CA 1.203 53.239 52.037 -0.002 0.000 0.683 56 A CB -0.396 18.603 19.000 -0.002 0.000 0.808 56 A HN -0.077 8.052 8.150 0.001 0.021 0.455 57 C N 0.689 119.985 119.300 -0.006 0.000 2.861 57 C HA -0.022 4.433 4.460 -0.009 0.000 0.542 57 C C -1.052 173.926 174.990 -0.020 0.000 1.074 57 C CA -0.281 58.730 59.018 -0.012 0.000 1.232 57 C CB -0.903 26.829 27.740 -0.013 0.000 1.433 57 C HN -0.618 7.460 8.230 -0.004 0.149 0.606 58 D N 2.287 122.679 120.400 -0.014 0.000 2.346 58 D HA -0.103 4.524 4.640 -0.021 0.000 0.236 58 D C -0.387 175.899 176.300 -0.024 0.000 1.259 58 D CA 1.357 55.346 54.000 -0.017 0.000 0.898 58 D CB 0.943 41.739 40.800 -0.006 0.000 1.178 58 D HN -0.577 7.734 8.370 -0.008 0.054 0.457 59 L N 0.522 121.730 121.223 -0.024 0.000 2.625 59 L HA 0.376 4.720 4.340 0.007 0.000 0.255 59 L C 0.216 177.121 176.870 0.059 0.000 1.493 59 L CA -0.822 54.015 54.840 -0.005 0.000 0.796 59 L CB 0.152 42.142 42.059 -0.114 0.000 1.064 59 L HN 0.301 8.519 8.230 -0.020 0.000 0.516 60 T N 1.346 115.928 114.554 0.047 0.000 2.995 60 T HA -0.136 4.247 4.350 0.055 0.000 0.269 60 T C 0.559 175.300 174.700 0.069 0.000 1.091 60 T CA 2.544 64.675 62.100 0.051 0.000 1.128 60 T CB 0.118 68.999 68.868 0.022 0.000 0.891 60 T HN -0.057 8.200 8.240 0.029 0.000 0.492 61 L N -0.195 121.077 121.223 0.081 0.000 2.653 61 L HA 0.181 4.556 4.340 0.058 0.000 0.231 61 L C -1.393 175.531 176.870 0.091 0.000 1.153 61 L CA -1.101 53.786 54.840 0.078 0.000 0.933 61 L CB 0.016 42.127 42.059 0.087 0.000 1.175 61 L HN -0.532 7.708 8.230 0.077 0.036 0.473 62 F N 1.171 121.094 119.950 -0.045 0.000 2.408 62 F HA 0.233 4.855 4.527 -0.100 -0.155 0.344 62 F C -1.474 174.296 175.800 -0.050 0.000 1.112 62 F CA -1.534 56.415 58.000 -0.086 0.000 1.096 62 F CB 2.569 41.485 39.000 -0.140 0.000 1.129 62 F HN -0.796 7.464 8.300 0.235 0.180 0.486 63 D N 8.190 128.135 120.400 -0.759 0.000 2.295 63 D HA 0.084 4.648 4.640 -0.127 0.000 0.248 63 D C -0.155 175.851 176.300 -0.490 0.000 1.154 63 D CA -0.276 53.470 54.000 -0.423 0.000 0.857 63 D CB 1.309 41.905 40.800 -0.340 0.000 1.117 63 D HN -0.084 7.702 8.370 -0.973 0.000 0.468 64 F N 7.536 127.425 119.950 -0.103 0.000 2.325 64 F HA -0.239 4.490 4.527 0.336 0.000 0.299 64 F C -0.163 175.720 175.800 0.138 0.000 1.090 64 F CA 3.217 61.307 58.000 0.150 0.000 1.392 64 F CB 0.757 39.874 39.000 0.196 0.000 1.053 64 F HN 0.313 8.778 8.300 0.274 0.000 0.521 65 K N -4.177 116.303 120.400 0.132 0.000 2.379 65 K HA -0.093 4.220 4.320 -0.012 0.000 0.194 65 K C -0.212 176.364 176.600 -0.040 0.000 1.031 65 K CA 0.918 57.236 56.287 0.051 0.000 1.037 65 K CB -0.391 32.197 32.500 0.146 0.000 0.824 65 K HN 0.014 8.349 8.250 0.186 0.026 0.516 66 Q N -4.823 114.905 119.800 -0.121 0.000 2.534 66 Q HA 0.049 4.348 4.340 -0.068 0.000 0.252 66 Q C 0.075 175.948 176.000 -0.212 0.000 0.850 66 Q CA 0.016 55.738 55.803 -0.134 0.000 0.974 66 Q CB 2.707 31.358 28.738 -0.144 0.000 1.205 66 Q HN -0.805 7.196 8.270 -0.183 0.160 0.593 67 G N 0.574 109.063 108.800 -0.518 0.000 2.452 67 G HA2 -0.347 2.729 3.960 -1.564 0.000 0.275 67 G HA3 -0.347 3.439 3.960 -0.290 0.000 0.275 67 G C -2.565 172.009 174.900 -0.543 0.000 1.131 67 G CA 0.495 45.161 45.100 -0.723 0.000 1.031 67 G HN 0.350 8.130 8.290 -0.643 0.124 0.511 68 I N -7.274 112.893 120.570 -0.671 0.000 2.918 68 I HA 0.324 4.455 4.170 -0.212 -0.089 0.301 68 I C -2.528 173.426 176.117 -0.272 0.000 1.312 68 I CA -2.379 58.730 61.300 -0.319 0.000 1.007 68 I CB 3.695 41.578 38.000 -0.195 0.000 1.281 68 I HN -1.165 6.476 8.210 -0.949 0.000 0.440 69 L N 3.189 124.340 121.223 -0.120 0.000 2.389 69 L HA 0.388 4.958 4.340 -0.033 -0.250 0.265 69 L C 0.434 177.286 176.870 -0.029 0.000 1.167 69 L CA -0.831 53.983 54.840 -0.043 0.000 1.045 69 L CB -0.975 41.084 42.059 0.001 0.000 1.351 69 L HN 0.440 8.616 8.230 -0.091 0.000 0.419 70 C N 3.390 122.673 119.300 -0.028 0.000 2.375 70 C HA -0.373 4.069 4.460 -0.029 0.000 0.274 70 C C -0.102 174.913 174.990 0.042 0.000 1.190 70 C CA 2.420 61.440 59.018 0.004 0.000 1.775 70 C CB 0.197 27.956 27.740 0.032 0.000 2.067 70 C HN 0.084 8.279 8.230 -0.058 0.000 0.463 71 Y N -1.341 118.944 120.300 -0.025 0.000 2.391 71 Y HA 0.194 4.736 4.550 -0.015 0.000 0.341 71 Y C -1.907 173.987 175.900 -0.010 0.000 0.965 71 Y CA -2.348 55.743 58.100 -0.015 0.000 1.067 71 Y CB 2.753 41.206 38.460 -0.012 0.000 1.199 71 Y HN -0.413 7.965 8.280 0.170 0.004 0.450 72 P HA -0.036 4.417 4.420 0.055 0.000 0.203 72 P C -1.539 175.872 177.300 0.185 0.000 1.211 72 P CA 0.688 63.830 63.100 0.069 0.000 0.913 72 P CB 1.166 32.847 31.700 -0.032 0.000 0.745 73 A N -2.029 120.917 122.820 0.210 0.000 2.498 73 A HA 0.291 4.709 4.320 0.163 0.000 0.298 73 A C -1.995 175.747 177.584 0.264 0.000 1.075 73 A CA -2.382 49.770 52.037 0.191 0.000 0.714 73 A CB 1.277 20.334 19.000 0.095 0.000 1.299 73 A HN -0.396 7.841 8.150 0.145 0.000 0.407 74 P HA -0.011 4.490 4.420 0.135 0.000 0.206 74 P C -0.745 176.610 177.300 0.092 0.000 1.212 74 P CA 0.598 63.754 63.100 0.092 0.000 0.919 74 P CB 0.725 32.416 31.700 -0.015 0.000 0.755 75 K N 0.000 120.430 120.400 0.050 0.000 2.780 75 K HA 0.000 4.349 4.320 0.048 0.000 0.191 75 K CA 0.000 56.311 56.287 0.040 0.000 0.838 75 K CB 0.000 32.515 32.500 0.024 0.000 1.064 75 K HN 0.000 8.270 8.250 0.034 0.000 0.543