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 1tpg_1_A DATA FIRST_RESID 1 DATA SEQUENCE SYQVIcRDEK TQMIYQQHQS WLRPVLRSNR VEYcWcNSGR AQcHSVPVKS DATA SEQUENCE cSEPRcFNGG TcQQALYFSD FVcQcPEGFA GKScEIDTRA T 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 S HA 0.000 4.369 4.470 -0.169 0.000 0.327 1 S C 0.000 174.458 174.600 -0.237 0.000 1.055 1 S CA 0.000 58.071 58.200 -0.215 0.000 1.107 1 S CB 0.000 62.974 63.200 -0.376 0.000 0.593 2 Y N 3.022 123.320 120.300 -0.003 0.000 2.188 2 Y HA 0.037 4.586 4.550 -0.003 0.000 0.360 2 Y C -0.549 175.351 175.900 -0.001 0.000 1.324 2 Y CA -0.184 57.914 58.100 -0.002 0.000 1.726 2 Y CB 0.728 39.187 38.460 -0.002 0.000 1.536 2 Y HN -0.485 7.730 8.280 -0.109 0.000 0.628 3 Q N 0.945 120.870 119.800 0.208 0.000 2.263 3 Q HA 0.340 4.733 4.340 0.089 0.000 0.262 3 Q C -2.077 173.977 176.000 0.091 0.000 0.984 3 Q CA -0.147 55.721 55.803 0.109 0.000 0.813 3 Q CB 2.574 31.359 28.738 0.078 0.000 1.299 3 Q HN 0.082 8.512 8.270 0.267 0.000 0.428 4 V N 2.518 122.473 119.914 0.068 0.000 2.722 4 V HA 0.251 4.411 4.120 0.067 0.000 0.260 4 V C -1.678 174.438 176.094 0.037 0.000 0.941 4 V CA 0.166 62.498 62.300 0.053 0.000 0.888 4 V CB 0.640 32.481 31.823 0.031 0.000 1.059 4 V HN 0.308 8.535 8.190 0.061 0.000 0.486 5 I N 6.187 126.786 120.570 0.049 0.000 3.100 5 I HA 0.351 4.524 4.170 0.006 0.000 0.312 5 I C -1.459 174.672 176.117 0.023 0.000 1.063 5 I CA -1.314 60.002 61.300 0.027 0.000 1.031 5 I CB 2.097 40.115 38.000 0.030 0.000 1.243 5 I HN -0.258 7.996 8.210 0.073 0.000 0.483 6 c N 0.059 118.650 118.600 -0.015 0.000 2.693 6 c HA -0.125 4.402 4.570 -0.072 0.000 0.296 6 c C -0.990 172.975 174.090 -0.209 0.000 0.793 6 c CA -0.395 55.883 56.329 -0.085 0.000 2.809 6 c CB -1.042 41.475 42.510 0.013 0.000 1.583 6 c HN 0.245 8.465 8.230 -0.018 0.000 0.407 7 R N 1.853 122.216 120.500 -0.229 0.000 2.923 7 R HA 0.091 4.230 4.340 -0.334 0.000 0.252 7 R C -2.051 174.057 176.300 -0.320 0.000 1.130 7 R CA -0.982 54.953 56.100 -0.275 0.000 1.043 7 R CB 3.383 33.574 30.300 -0.182 0.000 1.205 7 R HN -0.073 8.093 8.270 -0.173 0.000 0.495 8 D N -0.451 119.759 120.400 -0.317 0.000 2.819 8 D HA 0.248 4.766 4.640 -0.203 0.000 0.232 8 D C -0.755 175.449 176.300 -0.159 0.000 1.160 8 D CA -0.647 53.206 54.000 -0.245 0.000 0.858 8 D CB 2.740 43.375 40.800 -0.275 0.000 1.610 8 D HN -0.083 8.087 8.370 -0.334 0.000 0.481 9 E N 2.032 122.174 120.200 -0.096 0.000 2.391 9 E HA 0.056 4.357 4.350 -0.083 0.000 0.206 9 E C 0.250 176.823 176.600 -0.046 0.000 0.851 9 E CA 0.727 57.085 56.400 -0.070 0.000 1.059 9 E CB 1.197 30.866 29.700 -0.051 0.000 1.065 9 E HN 0.256 8.571 8.360 -0.075 0.000 0.512 10 K N 0.136 120.521 120.400 -0.025 0.000 1.984 10 K HA -0.166 4.149 4.320 -0.008 0.000 0.209 10 K C 1.794 178.389 176.600 -0.009 0.000 1.046 10 K CA 2.728 59.013 56.287 -0.004 0.000 0.934 10 K CB 0.283 32.798 32.500 0.024 0.000 0.717 10 K HN -0.362 7.991 8.250 -0.021 -0.116 0.438 11 T N -2.125 112.426 114.554 -0.005 0.000 3.067 11 T HA -0.044 4.305 4.350 -0.000 0.000 0.261 11 T C -0.040 174.630 174.700 -0.049 0.000 1.110 11 T CA 0.715 62.811 62.100 -0.007 0.000 1.113 11 T CB 0.520 69.409 68.868 0.035 0.000 0.917 11 T HN -0.620 7.872 8.240 0.001 -0.252 0.499 12 Q N -2.080 117.672 119.800 -0.080 0.000 2.461 12 Q HA -0.384 3.994 4.340 -0.112 -0.104 0.298 12 Q C -1.803 174.101 176.000 -0.160 0.000 1.399 12 Q CA 1.295 57.035 55.803 -0.106 0.000 0.778 12 Q CB -1.891 26.803 28.738 -0.072 0.000 1.130 12 Q HN 0.196 8.287 8.270 -0.077 0.132 0.407 13 M N -1.218 118.230 119.600 -0.253 0.000 2.484 13 M HA 0.276 4.555 4.480 -0.334 0.000 0.289 13 M C -2.348 173.524 176.300 -0.713 0.000 1.206 13 M CA -1.200 53.843 55.300 -0.430 0.000 0.892 13 M CB 4.119 36.465 32.600 -0.423 0.000 1.712 13 M HN -0.666 7.477 8.290 -0.246 0.000 0.462 14 I N 0.937 121.081 120.570 -0.711 0.000 2.566 14 I HA 0.314 4.139 4.170 -0.575 0.000 0.303 14 I C -1.681 173.870 176.117 -0.943 0.000 0.983 14 I CA -1.334 59.570 61.300 -0.659 0.000 1.235 14 I CB 2.174 39.969 38.000 -0.342 0.000 1.386 14 I HN -0.040 7.842 8.210 -0.547 0.000 0.494 15 Y N 4.975 125.134 120.300 -0.234 0.000 2.421 15 Y HA 0.246 4.751 4.550 -0.075 0.000 0.339 15 Y C -1.169 174.688 175.900 -0.072 0.000 0.996 15 Y CA -0.947 57.063 58.100 -0.151 0.000 1.046 15 Y CB 2.725 41.034 38.460 -0.252 0.000 1.226 15 Y HN -0.217 7.870 8.280 -0.321 0.000 0.445 16 Q N 2.047 121.937 119.800 0.150 0.000 2.177 16 Q HA 0.036 4.413 4.340 0.062 0.000 0.183 16 Q C -0.886 175.214 176.000 0.166 0.000 1.040 16 Q CA -0.937 54.931 55.803 0.107 0.000 1.089 16 Q CB 1.322 30.106 28.738 0.076 0.000 1.130 16 Q HN 0.046 8.424 8.270 0.180 0.000 0.575 17 Q N -0.034 119.853 119.800 0.146 0.000 2.326 17 Q HA -0.406 4.064 4.340 0.216 0.000 0.314 17 Q C -0.805 175.396 176.000 0.335 0.000 1.091 17 Q CA 1.572 57.498 55.803 0.206 0.000 0.974 17 Q CB 0.182 28.992 28.738 0.120 0.000 1.220 17 Q HN 0.198 8.530 8.270 0.102 0.000 0.398 18 H N -0.706 118.475 119.070 0.184 0.000 2.592 18 H HA -0.368 4.585 4.556 0.400 -0.157 0.323 18 H C -0.985 174.525 175.328 0.304 0.000 1.117 18 H CA 1.611 57.836 56.048 0.295 0.000 1.120 18 H CB -2.140 27.773 29.762 0.253 0.000 1.561 18 H HN 0.482 9.107 8.280 0.575 0.000 0.409 19 Q N -2.209 117.824 119.800 0.389 0.000 2.712 19 Q HA 0.309 4.822 4.340 0.288 0.000 0.267 19 Q C -1.414 174.764 176.000 0.297 0.000 1.062 19 Q CA -1.449 54.555 55.803 0.334 0.000 0.888 19 Q CB 4.468 33.418 28.738 0.354 0.000 1.374 19 Q HN 0.147 8.635 8.270 0.364 0.000 0.498 20 S N -3.003 112.786 115.700 0.149 0.000 2.550 20 S HA 0.716 5.087 4.470 -0.498 -0.199 0.270 20 S C -1.895 172.585 174.600 -0.200 0.000 1.145 20 S CA -1.058 57.038 58.200 -0.173 0.000 0.852 20 S CB 2.798 65.932 63.200 -0.111 0.000 1.119 20 S HN 0.075 8.462 8.310 0.128 0.000 0.465 21 W N -2.969 117.968 121.300 -0.606 0.000 2.923 21 W HA 0.417 4.859 4.660 -0.364 0.000 0.373 21 W C -3.186 173.169 176.519 -0.273 0.000 1.205 21 W CA -1.384 55.659 57.345 -0.504 0.000 1.180 21 W CB 0.608 29.576 29.460 -0.820 0.000 1.477 21 W HN 0.166 7.545 8.180 -1.334 0.000 0.581 22 L N -0.744 120.486 121.223 0.012 0.000 2.334 22 L HA 0.478 4.878 4.340 -0.153 -0.151 0.273 22 L C -0.495 176.430 176.870 0.092 0.000 1.013 22 L CA -1.075 53.752 54.840 -0.021 0.000 0.816 22 L CB 2.659 44.753 42.059 0.059 0.000 1.278 22 L HN 0.250 8.583 8.230 0.172 0.000 0.431 23 R N 2.061 122.574 120.500 0.022 0.000 2.494 23 R HA 0.455 4.877 4.340 0.137 0.000 0.284 23 R C -2.256 174.072 176.300 0.046 0.000 1.525 23 R CA -3.282 52.866 56.100 0.081 0.000 1.460 23 R CB 2.139 32.486 30.300 0.078 0.000 1.134 23 R HN 0.101 8.341 8.270 -0.050 0.000 0.592 24 P HA -0.179 4.266 4.420 0.043 0.000 0.265 24 P C -1.526 175.795 177.300 0.036 0.000 1.187 24 P CA -0.090 63.036 63.100 0.043 0.000 0.766 24 P CB 0.451 32.176 31.700 0.042 0.000 0.820 25 V N 1.096 121.029 119.914 0.032 0.000 3.653 25 V HA -0.131 4.006 4.120 0.028 0.000 0.282 25 V C 0.374 176.483 176.094 0.025 0.000 0.993 25 V CA -0.671 61.645 62.300 0.028 0.000 0.986 25 V CB 1.760 33.600 31.823 0.028 0.000 1.249 25 V HN -0.480 7.730 8.190 0.033 0.000 0.423 26 L N -0.264 120.972 121.223 0.021 0.000 2.814 26 L HA 0.439 4.790 4.340 0.018 0.000 0.182 26 L C 0.968 177.847 176.870 0.016 0.000 1.386 26 L CA 0.909 55.760 54.840 0.018 0.000 1.190 26 L CB -0.642 41.426 42.059 0.015 0.000 1.399 26 L HN -0.153 8.090 8.230 0.021 0.000 0.685 27 R N -1.374 119.135 120.500 0.015 0.000 2.173 27 R HA 0.006 4.354 4.340 0.013 0.000 0.208 27 R C 1.362 177.671 176.300 0.015 0.000 1.035 27 R CA 0.795 56.903 56.100 0.013 0.000 1.004 27 R CB -0.034 30.273 30.300 0.012 0.000 0.917 27 R HN 0.176 8.455 8.270 0.015 0.000 0.462 28 S N 0.273 115.983 115.700 0.017 0.000 2.492 28 S HA -0.223 4.258 4.470 0.018 0.000 0.234 28 S C 0.115 174.726 174.600 0.018 0.000 1.050 28 S CA 2.617 60.828 58.200 0.019 0.000 1.203 28 S CB 0.251 63.465 63.200 0.024 0.000 1.161 28 S HN -0.057 8.264 8.310 0.018 0.000 0.417 29 N N -7.865 110.847 118.700 0.020 0.000 2.463 29 N HA -0.115 4.634 4.740 0.014 0.000 0.294 29 N C -1.938 173.583 175.510 0.019 0.000 1.653 29 N CA 0.553 53.613 53.050 0.016 0.000 3.277 29 N CB -0.054 38.441 38.487 0.012 0.000 1.520 29 N HN -0.198 8.196 8.380 0.023 0.000 1.132 30 R N -1.317 119.200 120.500 0.028 0.000 2.602 30 R HA 0.236 4.593 4.340 0.028 0.000 0.237 30 R C -1.788 174.537 176.300 0.043 0.000 1.219 30 R CA -0.310 55.813 56.100 0.038 0.000 1.121 30 R CB 2.368 32.701 30.300 0.056 0.000 1.408 30 R HN -0.799 7.489 8.270 0.030 0.000 0.559 31 V N -6.413 113.536 119.914 0.058 0.000 3.182 31 V HA 0.483 4.704 4.120 0.042 -0.076 0.308 31 V C -2.311 173.816 176.094 0.055 0.000 1.240 31 V CA -3.381 58.953 62.300 0.055 0.000 1.063 31 V CB 3.729 35.591 31.823 0.066 0.000 1.076 31 V HN -0.306 7.928 8.190 0.073 0.000 0.446 32 E N -2.135 118.067 120.200 0.003 0.000 2.227 32 E HA 0.503 5.048 4.350 -0.079 -0.241 0.268 32 E C -1.380 175.108 176.600 -0.187 0.000 0.907 32 E CA -2.341 54.002 56.400 -0.095 0.000 0.786 32 E CB 3.106 32.736 29.700 -0.117 0.000 1.191 32 E HN -0.293 8.067 8.360 0.001 0.000 0.411 33 Y N 5.052 125.022 120.300 -0.549 0.000 2.594 33 Y HA 0.313 4.589 4.550 -0.457 0.000 0.342 33 Y C -1.189 174.306 175.900 -0.675 0.000 1.010 33 Y CA -1.186 56.548 58.100 -0.609 0.000 1.270 33 Y CB -0.178 37.823 38.460 -0.765 0.000 1.125 33 Y HN -0.179 7.730 8.280 -0.619 0.000 0.513 34 c N 9.602 127.417 118.600 -1.309 0.000 2.289 34 c HA 0.040 4.168 4.570 -0.984 -0.148 0.340 34 c C -1.613 171.288 174.090 -1.981 0.000 1.152 34 c CA 0.086 55.496 56.329 -1.531 0.000 1.650 34 c CB -2.067 39.436 42.510 -1.678 0.000 2.203 34 c HN 0.541 8.062 8.230 -1.182 0.000 0.511 35 W N 7.102 127.549 121.300 -1.422 0.000 2.278 35 W HA 0.450 4.625 4.660 -1.042 -0.140 0.317 35 W C -0.867 175.365 176.519 -0.478 0.000 1.030 35 W CA -3.476 53.287 57.345 -0.970 0.000 1.334 35 W CB 0.451 29.533 29.460 -0.630 0.000 1.215 35 W HN 0.018 7.611 8.180 -0.806 0.103 0.405 36 c N 10.290 128.648 118.600 -0.404 0.000 2.494 36 c HA -0.318 4.170 4.570 -0.138 0.000 0.399 36 c C -1.262 172.387 174.090 -0.734 0.000 1.388 36 c CA 1.817 58.002 56.329 -0.240 0.000 1.657 36 c CB -0.793 41.831 42.510 0.190 0.000 2.585 36 c HN 0.155 8.363 8.230 -0.036 0.000 0.601 37 N N 5.940 124.303 118.700 -0.562 0.000 2.716 37 N HA 0.013 4.475 4.740 -0.462 0.000 0.245 37 N C -2.121 173.288 175.510 -0.168 0.000 1.495 37 N CA 0.143 52.871 53.050 -0.536 0.000 0.759 37 N CB 0.586 38.512 38.487 -0.936 0.000 1.261 37 N HN 0.488 8.657 8.380 -0.351 0.000 0.515 38 S N -2.036 113.671 115.700 0.012 0.000 3.672 38 S HA -0.317 4.201 4.470 0.079 0.000 0.319 38 S C -0.272 174.325 174.600 -0.005 0.000 1.151 38 S CA 0.876 59.099 58.200 0.039 0.000 0.911 38 S CB -1.544 61.679 63.200 0.038 0.000 0.939 38 S HN 0.220 8.590 8.310 0.098 0.000 0.524 39 G N -4.042 104.748 108.800 -0.017 0.000 2.136 39 G HA2 -0.320 3.641 3.960 0.002 0.000 0.242 39 G HA3 -0.320 3.635 3.960 -0.007 0.000 0.242 39 G C 0.280 175.151 174.900 -0.049 0.000 0.989 39 G CA 0.426 45.516 45.100 -0.016 0.000 0.682 39 G HN -0.153 8.110 8.290 -0.014 0.018 0.522 40 R N -1.340 119.094 120.500 -0.111 0.000 2.206 40 R HA -0.036 4.251 4.340 -0.089 0.000 0.198 40 R C -0.267 175.935 176.300 -0.163 0.000 0.986 40 R CA -0.555 55.463 56.100 -0.138 0.000 1.029 40 R CB 0.269 30.456 30.300 -0.190 0.000 0.966 40 R HN -0.773 7.249 8.270 -0.148 0.159 0.487 41 A N -1.204 121.490 122.820 -0.211 0.000 1.616 41 A HA -0.283 3.890 4.320 -0.244 0.000 0.208 41 A C -1.415 175.974 177.584 -0.325 0.000 1.293 41 A CA 0.622 52.533 52.037 -0.210 0.000 0.657 41 A CB -1.263 17.726 19.000 -0.018 0.000 1.154 41 A HN 0.144 8.154 8.150 -0.233 0.000 0.202 42 Q N 2.468 121.957 119.800 -0.518 0.000 2.566 42 Q HA 0.160 4.363 4.340 -0.228 0.000 0.221 42 Q C -0.695 175.180 176.000 -0.209 0.000 1.195 42 Q CA -0.817 54.784 55.803 -0.337 0.000 0.967 42 Q CB -1.083 27.370 28.738 -0.475 0.000 1.337 42 Q HN -0.158 7.567 8.270 -0.729 0.107 0.553 43 c N 3.209 121.698 118.600 -0.185 0.000 2.354 43 c HA 0.536 5.040 4.570 -0.416 -0.183 0.381 43 c C -1.072 172.995 174.090 -0.037 0.000 1.240 43 c CA -2.400 53.786 56.329 -0.239 0.000 2.089 43 c CB 3.021 45.392 42.510 -0.232 0.000 2.234 43 c HN 0.070 8.210 8.230 -0.150 0.000 0.544 44 H N -1.499 117.577 119.070 0.010 0.000 3.093 44 H HA 0.103 4.680 4.556 0.036 0.000 0.312 44 H C -1.809 173.575 175.328 0.094 0.000 1.213 44 H CA -0.827 55.254 56.048 0.055 0.000 1.366 44 H CB 1.240 31.047 29.762 0.075 0.000 1.998 44 H HN -0.171 7.937 8.280 -0.409 -0.074 0.522 45 S N 3.211 119.044 115.700 0.221 0.000 2.568 45 S HA 0.359 5.111 4.470 0.118 -0.211 0.282 45 S C -0.494 174.292 174.600 0.310 0.000 1.338 45 S CA 0.575 58.885 58.200 0.185 0.000 1.045 45 S CB 0.767 64.046 63.200 0.131 0.000 0.873 45 S HN 0.190 8.620 8.310 0.201 0.000 0.516 46 V N -4.764 115.304 119.914 0.256 0.000 2.969 46 V HA 0.438 4.753 4.120 0.326 0.000 0.304 46 V C -2.751 173.427 176.094 0.141 0.000 1.192 46 V CA -3.927 58.555 62.300 0.304 0.000 0.962 46 V CB 1.604 33.731 31.823 0.507 0.000 1.045 46 V HN 0.257 8.554 8.190 0.179 0.000 0.428 47 P HA 0.073 4.497 4.420 0.006 0.000 0.269 47 P C -1.416 175.802 177.300 -0.136 0.000 1.209 47 P CA -0.194 62.892 63.100 -0.023 0.000 0.776 47 P CB 0.155 31.830 31.700 -0.042 0.000 0.876 48 V N -4.617 115.233 119.914 -0.107 0.000 3.167 48 V HA 0.384 4.378 4.120 -0.210 0.000 0.310 48 V C -1.607 174.424 176.094 -0.105 0.000 1.207 48 V CA -3.319 58.905 62.300 -0.127 0.000 1.059 48 V CB 3.232 35.025 31.823 -0.051 0.000 1.079 48 V HN 0.031 8.182 8.190 -0.065 0.000 0.446 49 K N -0.887 119.458 120.400 -0.092 0.000 2.373 49 K HA 0.448 4.736 4.320 -0.052 0.000 0.274 49 K C -1.722 174.857 176.600 -0.035 0.000 1.024 49 K CA -1.301 54.946 56.287 -0.066 0.000 0.867 49 K CB 2.339 34.784 32.500 -0.092 0.000 1.524 49 K HN 0.345 8.539 8.250 -0.093 0.000 0.406 50 S N -0.248 115.437 115.700 -0.025 0.000 2.562 50 S HA 0.239 4.715 4.470 0.009 0.000 0.275 50 S C 0.437 175.030 174.600 -0.012 0.000 1.281 50 S CA -0.661 57.536 58.200 -0.005 0.000 1.045 50 S CB 0.691 63.891 63.200 -0.001 0.000 0.962 50 S HN -0.026 8.265 8.310 -0.031 0.000 0.503 51 c N 4.998 123.599 118.600 0.002 0.000 2.837 51 c HA -0.119 4.434 4.570 -0.029 0.000 0.381 51 c C 1.554 175.624 174.090 -0.033 0.000 1.298 51 c CA 2.260 58.575 56.329 -0.023 0.000 2.083 51 c CB 0.016 42.503 42.510 -0.038 0.000 2.664 51 c HN 0.076 8.212 8.230 0.023 0.108 0.736 52 S N 0.868 116.538 115.700 -0.049 0.000 2.387 52 S HA -0.227 4.225 4.470 -0.030 0.000 0.226 52 S C -0.640 173.946 174.600 -0.023 0.000 1.026 52 S CA 2.441 60.619 58.200 -0.037 0.000 0.972 52 S CB 0.331 63.505 63.200 -0.044 0.000 0.814 52 S HN 0.337 8.605 8.310 -0.069 0.000 0.477 53 E N -0.549 119.633 120.200 -0.030 0.000 2.314 53 E HA 0.356 4.718 4.350 0.020 0.000 0.272 53 E C -2.661 173.943 176.600 0.006 0.000 0.884 53 E CA -3.523 52.880 56.400 0.003 0.000 0.753 53 E CB 2.245 31.952 29.700 0.011 0.000 1.213 53 E HN -0.556 7.757 8.360 -0.058 0.012 0.432 54 P HA 0.002 4.434 4.420 0.021 0.000 0.267 54 P C -0.922 176.366 177.300 -0.020 0.000 1.328 54 P CA 0.166 63.300 63.100 0.057 0.000 0.990 54 P CB -0.223 31.561 31.700 0.141 0.000 1.168 55 R N 0.265 120.675 120.500 -0.149 0.000 2.148 55 R HA -0.254 3.888 4.340 -0.331 0.000 0.223 55 R C -0.397 175.484 176.300 -0.698 0.000 1.088 55 R CA 2.083 57.977 56.100 -0.344 0.000 0.985 55 R CB 0.439 30.600 30.300 -0.232 0.000 0.880 55 R HN -0.323 7.888 8.270 -0.099 0.000 0.451 56 c N -3.138 115.214 118.600 -0.412 0.000 2.435 56 c HA 0.197 4.664 4.570 -0.427 -0.153 0.375 56 c C -0.249 173.644 174.090 -0.328 0.000 1.281 56 c CA -0.480 55.631 56.329 -0.363 0.000 1.963 56 c CB -0.862 41.600 42.510 -0.081 0.000 2.490 56 c HN -0.313 7.772 8.230 -0.198 0.026 0.557 57 F N 2.309 122.309 119.950 0.083 0.000 2.629 57 F HA 0.153 4.718 4.527 0.063 0.000 0.386 57 F C 0.283 176.149 175.800 0.111 0.000 1.135 57 F CA -2.184 55.861 58.000 0.076 0.000 1.116 57 F CB 1.532 40.565 39.000 0.055 0.000 1.426 57 F HN -0.685 7.353 8.300 -0.240 0.118 0.501 58 N N -0.988 117.920 118.700 0.347 0.000 2.753 58 N HA -0.326 4.552 4.740 0.230 0.000 0.251 58 N C -0.583 175.078 175.510 0.251 0.000 1.097 58 N CA 1.237 54.464 53.050 0.295 0.000 0.786 58 N CB -1.382 37.358 38.487 0.422 0.000 1.137 58 N HN 0.631 9.217 8.380 0.342 0.000 0.566 59 G N -7.194 101.721 108.800 0.193 0.000 2.278 59 G HA2 -0.327 3.700 3.960 0.112 0.000 0.210 59 G HA3 -0.327 3.701 3.960 0.114 0.000 0.210 59 G C -0.154 174.805 174.900 0.098 0.000 1.000 59 G CA -0.168 45.009 45.100 0.127 0.000 0.635 59 G HN 0.047 8.419 8.290 0.216 0.047 0.495 60 G N 1.058 109.920 108.800 0.104 0.000 2.732 60 G HA2 -0.128 3.857 3.960 0.045 0.000 0.244 60 G HA3 -0.128 3.939 3.960 0.048 -0.078 0.244 60 G C -0.840 174.092 174.900 0.055 0.000 1.226 60 G CA 0.233 45.369 45.100 0.060 0.000 0.860 60 G HN -0.478 7.739 8.290 0.142 0.159 0.583 61 T N -0.463 114.116 114.554 0.042 0.000 2.928 61 T HA 0.229 4.608 4.350 0.048 0.000 0.296 61 T C -1.295 173.436 174.700 0.052 0.000 1.000 61 T CA -1.094 61.033 62.100 0.045 0.000 0.989 61 T CB 2.175 71.068 68.868 0.042 0.000 1.005 61 T HN -0.386 7.774 8.240 0.037 0.102 0.442 62 c N 6.054 124.686 118.600 0.054 0.000 2.466 62 c HA 0.344 5.125 4.570 0.149 -0.122 0.379 62 c C -0.743 173.405 174.090 0.096 0.000 1.251 62 c CA -0.735 55.654 56.329 0.099 0.000 2.263 62 c CB 1.020 43.566 42.510 0.060 0.000 2.511 62 c HN 0.881 9.135 8.230 0.039 0.000 0.573 63 Q N 6.116 126.003 119.800 0.145 0.000 2.305 63 Q HA 0.400 4.877 4.340 0.061 -0.100 0.271 63 Q C -2.208 173.879 176.000 0.145 0.000 1.046 63 Q CA -0.514 55.349 55.803 0.100 0.000 0.798 63 Q CB 4.975 33.756 28.738 0.072 0.000 1.286 63 Q HN 0.240 8.644 8.270 0.224 0.000 0.435 64 Q N 3.822 123.671 119.800 0.081 0.000 2.365 64 Q HA 0.521 4.980 4.340 0.198 0.000 0.269 64 Q C -1.695 174.287 176.000 -0.029 0.000 1.061 64 Q CA -1.805 54.050 55.803 0.088 0.000 0.816 64 Q CB 4.621 33.385 28.738 0.044 0.000 1.325 64 Q HN 0.095 8.384 8.270 0.032 0.000 0.446 65 A N 3.922 126.706 122.820 -0.059 0.000 2.406 65 A HA -0.083 4.089 4.320 -0.246 0.000 0.243 65 A C -0.933 176.367 177.584 -0.473 0.000 1.082 65 A CA 0.544 52.393 52.037 -0.314 0.000 0.786 65 A CB 0.666 19.322 19.000 -0.574 0.000 1.029 65 A HN 0.035 8.218 8.150 0.054 0.000 0.495 66 L N 0.962 121.785 121.223 -0.667 0.000 2.179 66 L HA -0.203 3.825 4.340 -0.521 0.000 0.208 66 L C 1.170 177.504 176.870 -0.894 0.000 1.096 66 L CA 2.428 56.792 54.840 -0.794 0.000 0.779 66 L CB 0.561 41.961 42.059 -1.099 0.000 0.922 66 L HN -0.099 7.732 8.230 -0.665 0.000 0.443 67 Y N -4.685 115.260 120.300 -0.593 0.000 2.558 67 Y HA -0.116 4.312 4.550 -0.204 0.000 0.273 67 Y C 0.316 176.061 175.900 -0.258 0.000 1.100 67 Y CA 0.823 58.698 58.100 -0.376 0.000 1.276 67 Y CB 0.130 38.435 38.460 -0.257 0.000 1.196 67 Y HN 0.171 7.736 8.280 -1.193 0.000 0.527 68 F N -3.320 116.666 119.950 0.060 0.000 2.456 68 F HA 0.392 4.912 4.527 -0.013 0.000 0.364 68 F C 0.292 176.094 175.800 0.003 0.000 1.092 68 F CA -2.232 55.761 58.000 -0.012 0.000 1.125 68 F CB 0.829 39.762 39.000 -0.112 0.000 1.543 68 F HN -1.026 6.294 8.300 -1.635 0.000 0.504 69 S N -1.723 114.122 115.700 0.242 0.000 2.578 69 S HA 0.030 4.560 4.470 0.100 0.000 0.231 69 S C -1.407 173.348 174.600 0.259 0.000 0.994 69 S CA -0.689 57.610 58.200 0.165 0.000 0.956 69 S CB 0.330 63.603 63.200 0.122 0.000 0.870 69 S HN -0.012 8.475 8.310 0.295 0.000 0.494 70 D N 1.436 122.040 120.400 0.341 0.000 2.389 70 D HA 0.036 4.862 4.640 0.310 0.000 0.247 70 D C -1.562 174.950 176.300 0.353 0.000 1.128 70 D CA 0.723 54.926 54.000 0.340 0.000 0.884 70 D CB 0.656 41.670 40.800 0.355 0.000 1.194 70 D HN -0.558 8.014 8.370 0.442 0.063 0.441 71 F N 1.035 121.060 119.950 0.125 0.000 2.588 71 F HA 0.728 5.393 4.527 0.079 -0.091 0.310 71 F C -2.318 173.536 175.800 0.090 0.000 1.082 71 F CA -2.585 55.466 58.000 0.085 0.000 0.929 71 F CB 3.568 42.596 39.000 0.048 0.000 1.254 71 F HN -0.380 8.046 8.300 0.211 0.000 0.455 72 V N 0.135 119.980 119.914 -0.115 0.000 2.769 72 V HA 0.427 4.283 4.120 -0.440 0.000 0.312 72 V C -2.083 173.999 176.094 -0.020 0.000 1.058 72 V CA -2.104 60.074 62.300 -0.204 0.000 0.952 72 V CB 4.768 36.570 31.823 -0.036 0.000 1.019 72 V HN 0.082 8.349 8.190 0.128 0.000 0.445 73 c N 7.299 125.874 118.600 -0.041 0.000 2.340 73 c HA 0.420 5.075 4.570 0.141 0.000 0.323 73 c C -1.094 173.017 174.090 0.035 0.000 1.260 73 c CA -1.418 54.958 56.329 0.078 0.000 1.464 73 c CB -0.598 41.987 42.510 0.124 0.000 2.156 73 c HN 0.416 8.573 8.230 -0.122 0.000 0.476 74 Q N 6.957 126.781 119.800 0.040 0.000 2.214 74 Q HA 0.209 4.559 4.340 0.016 0.000 0.251 74 Q C -1.384 174.628 176.000 0.021 0.000 0.936 74 Q CA -0.859 54.959 55.803 0.024 0.000 0.894 74 Q CB 3.117 31.870 28.738 0.026 0.000 1.252 74 Q HN 0.143 8.446 8.270 0.054 0.000 0.448 75 c N 2.104 120.710 118.600 0.010 0.000 3.127 75 c HA 0.349 4.936 4.570 0.028 0.000 0.378 75 c C -2.309 171.762 174.090 -0.031 0.000 0.961 75 c CA -2.449 53.888 56.329 0.013 0.000 1.266 75 c CB 0.420 42.950 42.510 0.033 0.000 1.594 75 c HN 0.491 8.722 8.230 0.001 0.000 0.571 76 P HA 0.056 4.417 4.420 -0.098 0.000 0.300 76 P C 0.296 177.452 177.300 -0.240 0.000 1.294 76 P CA 0.512 63.548 63.100 -0.106 0.000 0.757 76 P CB 0.252 31.909 31.700 -0.072 0.000 1.377 77 E N -5.259 114.755 120.200 -0.311 0.000 4.386 77 E HA -0.371 3.719 4.350 -0.433 0.000 0.158 77 E C 0.110 176.312 176.600 -0.664 0.000 1.059 77 E CA 1.941 57.962 56.400 -0.632 0.000 2.597 77 E CB -1.270 27.675 29.700 -1.257 0.000 1.637 77 E HN 0.601 8.836 8.360 -0.209 0.000 0.562 78 G N -1.248 107.206 108.800 -0.578 0.000 2.192 78 G HA2 -0.267 3.587 3.960 -0.177 0.000 0.193 78 G HA3 -0.267 3.547 3.960 -0.244 0.000 0.193 78 G C 0.247 175.043 174.900 -0.174 0.000 0.999 78 G CA -0.194 44.727 45.100 -0.299 0.000 0.659 78 G HN -0.268 7.622 8.290 -0.530 0.081 0.503 79 F N 1.693 121.655 119.950 0.019 0.000 1.983 79 F HA -0.140 4.399 4.527 0.020 0.000 0.219 79 F C -0.057 175.754 175.800 0.018 0.000 0.907 79 F CA 0.120 58.133 58.000 0.022 0.000 1.180 79 F CB 0.022 39.042 39.000 0.034 0.000 2.003 79 F HN -0.662 7.086 8.300 -0.920 0.000 0.563 80 A N -3.114 119.863 122.820 0.262 0.000 2.609 80 A HA 0.224 4.604 4.320 0.101 0.000 0.291 80 A C -2.016 175.636 177.584 0.113 0.000 1.096 80 A CA -0.270 51.846 52.037 0.132 0.000 0.684 80 A CB 2.417 21.474 19.000 0.095 0.000 1.282 80 A HN -0.003 8.337 8.150 0.316 0.000 0.412 81 G N -1.098 107.747 108.800 0.075 0.000 2.663 81 G HA2 -0.222 3.769 3.960 0.052 0.000 0.686 81 G HA3 -0.222 3.783 3.960 0.074 0.000 0.686 81 G C -0.111 174.823 174.900 0.057 0.000 1.246 81 G CA -0.274 44.865 45.100 0.065 0.000 0.795 81 G HN -0.151 8.175 8.290 0.059 0.000 0.627 82 K N 0.002 120.428 120.400 0.045 0.000 2.057 82 K HA -0.279 4.062 4.320 0.035 0.000 0.207 82 K C 1.866 178.450 176.600 -0.027 0.000 1.049 82 K CA 2.530 58.835 56.287 0.030 0.000 0.931 82 K CB 0.226 32.760 32.500 0.056 0.000 0.714 82 K HN 0.445 8.724 8.250 0.049 0.000 0.440 83 S N -3.660 112.014 115.700 -0.043 0.000 2.593 83 S HA 0.142 4.480 4.470 -0.451 -0.139 0.217 83 S C -0.957 173.691 174.600 0.082 0.000 0.966 83 S CA 0.082 58.184 58.200 -0.163 0.000 0.914 83 S CB 0.097 63.270 63.200 -0.045 0.000 0.776 83 S HN -0.206 8.111 8.310 0.012 0.000 0.523 84 c N -4.532 114.138 118.600 0.117 0.000 4.358 84 c HA -0.175 4.615 4.570 0.205 -0.097 0.287 84 c C 1.326 175.524 174.090 0.181 0.000 1.414 84 c CA 0.219 56.671 56.329 0.206 0.000 1.949 84 c CB -2.872 39.812 42.510 0.291 0.000 1.274 84 c HN -0.560 7.500 8.230 0.082 0.220 0.793 85 E N -1.999 118.294 120.200 0.155 0.000 2.409 85 E HA -0.251 4.152 4.350 0.089 0.000 0.198 85 E C -0.046 176.564 176.600 0.017 0.000 1.024 85 E CA 1.566 58.025 56.400 0.099 0.000 0.861 85 E CB 0.034 29.808 29.700 0.124 0.000 0.788 85 E HN 0.159 8.578 8.360 0.157 0.036 0.521 86 I N 2.889 123.482 120.570 0.039 0.000 2.287 86 I HA 0.069 4.230 4.170 -0.014 0.000 0.290 86 I C -1.886 174.223 176.117 -0.014 0.000 1.069 86 I CA -1.937 59.371 61.300 0.013 0.000 1.237 86 I CB -1.638 36.390 38.000 0.047 0.000 1.418 86 I HN -0.749 7.457 8.210 0.085 0.055 0.481 87 D N 8.771 129.081 120.400 -0.149 0.000 2.233 87 D HA 0.230 4.775 4.640 -0.158 0.000 0.240 87 D C -0.721 175.547 176.300 -0.052 0.000 1.074 87 D CA -0.490 53.348 54.000 -0.271 0.000 0.838 87 D CB 1.262 41.652 40.800 -0.684 0.000 1.124 87 D HN -0.015 8.267 8.370 -0.147 0.000 0.475 88 T N 2.908 117.517 114.554 0.090 0.000 2.955 88 T HA 0.014 4.384 4.350 0.033 0.000 0.251 88 T C 0.641 175.400 174.700 0.100 0.000 1.002 88 T CA 0.105 62.250 62.100 0.075 0.000 0.970 88 T CB 0.718 69.635 68.868 0.082 0.000 1.091 88 T HN 0.439 8.824 8.240 0.241 0.000 0.495 89 R N 1.815 122.428 120.500 0.188 0.000 2.057 89 R HA -0.022 4.386 4.340 0.113 0.000 0.229 89 R C -0.608 175.770 176.300 0.130 0.000 1.136 89 R CA 1.166 57.368 56.100 0.171 0.000 0.952 89 R CB 0.150 30.599 30.300 0.249 0.000 0.848 89 R HN 0.069 8.524 8.270 0.308 0.000 0.430 90 A N -0.581 122.323 122.820 0.140 0.000 2.279 90 A HA 0.167 4.527 4.320 0.066 0.000 0.303 90 A C -0.633 176.948 177.584 -0.005 0.000 1.108 90 A CA -0.466 51.606 52.037 0.059 0.000 0.830 90 A CB 0.636 19.666 19.000 0.050 0.000 1.106 90 A HN -0.471 7.805 8.150 0.210 0.000 0.493 91 T N 0.000 114.550 114.554 -0.007 0.000 3.816 91 T HA 0.000 4.344 4.350 -0.011 0.000 0.228 91 T CA 0.000 62.089 62.100 -0.019 0.000 1.349 91 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 91 T HN 0.000 8.243 8.240 0.006 0.000 0.658