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 2e5n_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTIS QRPYRDRVIH LLALKAYKKP ELLARLQKDG VNQKDKNSLG DATA SEQUENCE AILQQVANLN SKDLSYTLKD YVFKELQRDW PGYSEIDRRS LESVLSRKLN 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N 1.138 116.838 115.700 -0.000 0.000 2.608 2 S HA 0.306 4.775 4.470 -0.002 0.000 0.261 2 S C 1.248 175.846 174.600 -0.003 0.000 1.314 2 S CA -0.516 57.682 58.200 -0.002 0.000 0.992 2 S CB 1.310 64.509 63.200 -0.002 0.000 0.935 2 S HN 0.508 8.819 8.310 0.001 0.000 0.564 3 S N 0.512 116.209 115.700 -0.005 0.000 2.438 3 S HA 0.161 4.628 4.470 -0.005 0.000 0.220 3 S C 0.305 174.900 174.600 -0.008 0.000 1.045 3 S CA 0.170 58.367 58.200 -0.006 0.000 0.940 3 S CB 1.042 64.238 63.200 -0.006 0.000 0.863 3 S HN 0.463 8.770 8.310 -0.005 0.000 0.539 4 G N 0.793 109.587 108.800 -0.010 0.000 2.495 4 G HA2 0.476 4.428 3.960 -0.014 0.000 0.294 4 G HA3 0.476 4.427 3.960 -0.015 0.000 0.294 4 G C -2.306 172.586 174.900 -0.015 0.000 1.397 4 G CA -0.574 44.518 45.100 -0.013 0.000 0.790 4 G HN 0.257 8.542 8.290 -0.009 0.000 0.486 5 S N -1.391 114.297 115.700 -0.019 0.000 2.643 5 S HA 0.109 4.568 4.470 -0.018 0.000 0.270 5 S C -1.259 173.324 174.600 -0.029 0.000 1.166 5 S CA -0.532 57.656 58.200 -0.021 0.000 0.815 5 S CB 1.575 64.764 63.200 -0.019 0.000 1.139 5 S HN -0.240 8.056 8.310 -0.022 0.000 0.472 6 S N 1.296 116.978 115.700 -0.029 0.000 2.464 6 S HA 0.134 4.580 4.470 -0.041 0.000 0.313 6 S C -0.079 174.493 174.600 -0.047 0.000 1.078 6 S CA -0.576 57.602 58.200 -0.037 0.000 1.096 6 S CB -0.072 63.109 63.200 -0.032 0.000 1.032 6 S HN 0.144 8.439 8.310 -0.025 0.000 0.498 7 G N 5.914 114.676 108.800 -0.063 0.000 2.696 7 G HA2 0.201 4.117 3.960 -0.073 0.000 0.329 7 G HA3 0.201 4.103 3.960 -0.096 0.000 0.329 7 G C -0.931 173.901 174.900 -0.114 0.000 0.973 7 G CA -0.406 44.642 45.100 -0.086 0.000 1.257 7 G HN 0.071 8.323 8.290 -0.063 0.000 0.456 8 T N 2.694 117.188 114.554 -0.100 0.000 2.929 8 T HA 0.191 4.465 4.350 -0.126 0.000 0.284 8 T C 0.962 175.579 174.700 -0.137 0.000 1.014 8 T CA -2.383 59.651 62.100 -0.110 0.000 1.051 8 T CB 2.662 71.488 68.868 -0.069 0.000 1.028 8 T HN -0.606 7.759 8.240 -0.077 -0.170 0.485 9 I N 1.512 121.985 120.570 -0.162 0.000 2.226 9 I HA -0.292 3.702 4.170 -0.293 0.000 0.245 9 I C 1.788 177.878 176.117 -0.046 0.000 1.100 9 I CA 2.227 63.422 61.300 -0.175 0.000 1.374 9 I CB -0.797 37.104 38.000 -0.166 0.000 1.057 9 I HN 0.374 8.493 8.210 -0.151 0.000 0.413 10 S N -1.128 114.559 115.700 -0.023 0.000 2.374 10 S HA -0.402 4.095 4.470 0.045 0.000 0.227 10 S C 1.568 176.182 174.600 0.023 0.000 1.037 10 S CA 2.637 60.846 58.200 0.015 0.000 1.024 10 S CB -0.709 62.491 63.200 -0.000 0.000 0.861 10 S HN 0.132 8.417 8.310 -0.043 0.000 0.456 11 Q N -0.140 119.659 119.800 -0.001 0.000 2.297 11 Q HA -0.210 4.137 4.340 0.012 0.000 0.208 11 Q C 0.342 176.364 176.000 0.038 0.000 0.981 11 Q CA 1.594 57.402 55.803 0.008 0.000 0.876 11 Q CB 0.227 28.957 28.738 -0.013 0.000 0.921 11 Q HN -0.367 7.883 8.270 -0.023 0.006 0.446 12 R N -1.395 119.140 120.500 0.057 0.000 2.531 12 R HA 0.278 4.691 4.340 0.123 0.000 0.273 12 R C -1.740 174.658 176.300 0.163 0.000 1.070 12 R CA -3.313 52.868 56.100 0.136 0.000 1.112 12 R CB -1.422 29.011 30.300 0.222 0.000 1.049 12 R HN -0.216 7.888 8.270 0.027 0.182 0.508 13 P HA 0.160 4.661 4.420 0.135 0.000 0.271 13 P C 0.245 177.656 177.300 0.185 0.000 1.220 13 P CA -0.567 62.621 63.100 0.148 0.000 0.768 13 P CB 0.908 32.671 31.700 0.105 0.000 0.848 14 Y N 8.176 128.498 120.300 0.038 0.000 2.002 14 Y HA -0.657 3.915 4.550 0.038 0.000 0.268 14 Y C 1.578 177.472 175.900 -0.010 0.000 1.177 14 Y CA 3.776 61.887 58.100 0.019 0.000 1.111 14 Y CB 0.134 38.591 38.460 -0.004 0.000 0.952 14 Y HN 0.641 9.084 8.280 0.271 0.000 0.491 15 R N -1.825 118.676 120.500 0.001 0.000 2.206 15 R HA -0.545 3.678 4.340 -0.195 0.000 0.240 15 R C 1.833 178.002 176.300 -0.219 0.000 1.117 15 R CA 4.380 60.400 56.100 -0.133 0.000 0.915 15 R CB -0.865 29.398 30.300 -0.061 0.000 0.888 15 R HN 0.222 8.576 8.270 0.139 0.000 0.432 16 D N -1.907 118.404 120.400 -0.148 0.000 2.160 16 D HA -0.338 4.080 4.640 -0.370 0.000 0.189 16 D C 2.706 178.821 176.300 -0.310 0.000 1.003 16 D CA 3.566 57.426 54.000 -0.234 0.000 0.846 16 D CB -0.580 40.190 40.800 -0.050 0.000 0.949 16 D HN -0.228 8.107 8.370 -0.059 0.000 0.446 17 R N -1.716 118.691 120.500 -0.156 0.000 2.133 17 R HA -0.381 3.994 4.340 0.059 0.000 0.247 17 R C 2.784 178.935 176.300 -0.249 0.000 1.151 17 R CA 2.955 59.020 56.100 -0.058 0.000 0.971 17 R CB -0.172 30.196 30.300 0.113 0.000 0.866 17 R HN -0.610 7.660 8.270 0.001 0.000 0.447 18 V N -0.625 119.053 119.914 -0.392 0.000 2.231 18 V HA -0.373 3.506 4.120 -0.401 0.000 0.240 18 V C 1.876 177.771 176.094 -0.331 0.000 1.039 18 V CA 2.942 64.993 62.300 -0.415 0.000 0.998 18 V CB -0.290 31.235 31.823 -0.496 0.000 0.639 18 V HN -0.101 7.715 8.190 -0.415 0.125 0.451 19 I N -2.008 118.348 120.570 -0.357 0.000 2.185 19 I HA -0.709 3.285 4.170 -0.293 0.000 0.246 19 I C 1.588 177.502 176.117 -0.337 0.000 1.088 19 I CA 4.371 65.454 61.300 -0.361 0.000 1.347 19 I CB -0.898 36.834 38.000 -0.446 0.000 1.041 19 I HN -0.075 7.915 8.210 -0.366 0.000 0.415 20 H N -0.057 118.735 119.070 -0.463 0.000 2.460 20 H HA -0.213 4.192 4.556 -0.252 0.000 0.297 20 H C 2.940 178.174 175.328 -0.158 0.000 1.103 20 H CA 4.007 59.758 56.048 -0.495 0.000 1.292 20 H CB -0.101 28.792 29.762 -1.450 0.000 1.376 20 H HN 0.335 8.273 8.280 -0.559 0.006 0.531 21 L N -1.073 120.085 121.223 -0.108 0.000 2.145 21 L HA -0.230 4.097 4.340 -0.021 0.000 0.201 21 L C 1.162 177.988 176.870 -0.074 0.000 1.075 21 L CA 2.298 57.053 54.840 -0.141 0.000 0.773 21 L CB 0.235 42.073 42.059 -0.369 0.000 0.936 21 L HN 0.191 8.127 8.230 -0.202 0.173 0.451 22 L N -1.857 119.325 121.223 -0.067 0.000 2.265 22 L HA -0.174 4.481 4.340 0.242 -0.170 0.215 22 L C 2.677 179.627 176.870 0.133 0.000 1.117 22 L CA 2.182 57.069 54.840 0.079 0.000 0.782 22 L CB -0.409 41.648 42.059 -0.003 0.000 0.914 22 L HN -0.176 7.965 8.230 -0.148 0.000 0.441 23 A N -0.278 122.611 122.820 0.115 0.000 1.842 23 A HA -0.368 4.205 4.320 0.422 0.000 0.217 23 A C 1.697 179.420 177.584 0.231 0.000 1.206 23 A CA 2.745 54.938 52.037 0.260 0.000 0.630 23 A CB -0.466 18.669 19.000 0.225 0.000 0.839 23 A HN 0.064 8.197 8.150 0.042 0.042 0.447 24 L N -3.781 117.543 121.223 0.169 0.000 2.034 24 L HA -0.324 4.039 4.340 0.038 0.000 0.217 24 L C 0.946 177.902 176.870 0.144 0.000 1.077 24 L CA 2.282 57.195 54.840 0.121 0.000 0.769 24 L CB 0.263 42.416 42.059 0.158 0.000 0.890 24 L HN 0.007 8.353 8.230 0.193 0.000 0.435 25 K N -6.881 113.653 120.400 0.223 0.000 2.615 25 K HA 0.226 4.626 4.320 0.133 0.000 0.291 25 K C -2.279 174.469 176.600 0.247 0.000 1.017 25 K CA -1.688 54.707 56.287 0.180 0.000 0.882 25 K CB 2.392 34.953 32.500 0.102 0.000 1.522 25 K HN -0.881 7.538 8.250 0.287 0.003 0.412 26 A N 0.242 123.142 122.820 0.133 0.000 2.425 26 A HA 0.282 4.821 4.320 0.216 -0.089 0.249 26 A C -1.070 176.579 177.584 0.109 0.000 1.084 26 A CA -0.032 52.096 52.037 0.151 0.000 0.781 26 A CB 0.875 19.920 19.000 0.074 0.000 1.019 26 A HN 0.151 8.343 8.150 0.071 0.000 0.490 27 Y N 1.416 121.779 120.300 0.106 0.000 2.545 27 Y HA 0.143 4.745 4.550 0.086 0.000 0.348 27 Y C -0.996 175.024 175.900 0.201 0.000 1.002 27 Y CA -0.617 57.550 58.100 0.111 0.000 1.039 27 Y CB 4.806 43.312 38.460 0.076 0.000 1.271 27 Y HN -0.035 8.467 8.280 0.370 0.000 0.467 28 K N 0.457 121.035 120.400 0.296 0.000 2.118 28 K HA 0.238 4.782 4.320 0.372 0.000 0.267 28 K C 0.796 177.601 176.600 0.342 0.000 0.991 28 K CA -0.764 55.706 56.287 0.305 0.000 0.916 28 K CB 0.776 33.363 32.500 0.145 0.000 1.041 28 K HN 0.269 8.652 8.250 0.222 0.000 0.455 29 K N 4.847 125.517 120.400 0.450 0.000 2.071 29 K HA -0.426 3.928 4.320 0.056 0.000 0.217 29 K C -0.229 176.459 176.600 0.146 0.000 1.054 29 K CA 5.002 61.434 56.287 0.241 0.000 0.937 29 K CB -2.179 30.494 32.500 0.288 0.000 0.719 29 K HN 0.938 9.582 8.250 0.656 0.000 0.454 30 P HA -0.106 4.372 4.420 0.095 0.000 0.214 30 P C 1.320 178.696 177.300 0.127 0.000 1.162 30 P CA 2.395 65.562 63.100 0.113 0.000 0.874 30 P CB -0.458 31.299 31.700 0.095 0.000 0.784 31 E N -0.777 119.518 120.200 0.159 0.000 2.013 31 E HA -0.351 4.098 4.350 0.165 0.000 0.202 31 E C 2.199 178.960 176.600 0.268 0.000 1.018 31 E CA 2.912 59.439 56.400 0.210 0.000 0.834 31 E CB -0.310 29.519 29.700 0.216 0.000 0.770 31 E HN -0.382 8.072 8.360 0.156 0.000 0.459 32 L N -1.206 120.212 121.223 0.325 0.000 2.113 32 L HA -0.486 3.810 4.340 -0.074 0.000 0.221 32 L C 1.853 178.728 176.870 0.009 0.000 1.084 32 L CA 2.811 57.711 54.840 0.099 0.000 0.787 32 L CB -0.145 41.936 42.059 0.036 0.000 0.893 32 L HN -0.088 8.264 8.230 0.365 0.097 0.440 33 L N -2.800 118.462 121.223 0.065 0.000 1.976 33 L HA -0.384 3.998 4.340 0.069 0.000 0.209 33 L C 2.213 179.123 176.870 0.066 0.000 1.071 33 L CA 2.973 57.855 54.840 0.070 0.000 0.746 33 L CB -0.657 41.454 42.059 0.086 0.000 0.890 33 L HN -0.772 7.504 8.230 0.094 0.010 0.432 34 A N -2.997 119.873 122.820 0.082 0.000 2.104 34 A HA -0.361 3.998 4.320 0.066 0.000 0.223 34 A C 2.133 179.756 177.584 0.066 0.000 1.164 34 A CA 2.886 54.969 52.037 0.078 0.000 0.659 34 A CB -1.120 17.938 19.000 0.096 0.000 0.808 34 A HN -0.224 7.924 8.150 0.097 0.060 0.465 35 R N -3.433 117.096 120.500 0.048 0.000 2.090 35 R HA -0.066 4.298 4.340 0.039 0.000 0.219 35 R C 2.077 178.382 176.300 0.008 0.000 1.100 35 R CA 1.676 57.784 56.100 0.013 0.000 0.991 35 R CB -0.015 30.237 30.300 -0.081 0.000 0.893 35 R HN -0.552 7.569 8.270 0.046 0.176 0.443 36 L N -0.433 120.796 121.223 0.010 0.000 2.049 36 L HA -0.218 4.146 4.340 0.039 0.000 0.203 36 L C 2.015 178.928 176.870 0.071 0.000 1.074 36 L CA 2.850 57.719 54.840 0.048 0.000 0.749 36 L CB -0.275 41.830 42.059 0.076 0.000 0.907 36 L HN -0.108 8.036 8.230 -0.001 0.086 0.439 37 Q N -1.748 118.098 119.800 0.077 0.000 2.142 37 Q HA -0.481 3.973 4.340 0.066 -0.075 0.213 37 Q C 2.074 178.099 176.000 0.042 0.000 1.004 37 Q CA 3.189 59.029 55.803 0.061 0.000 0.883 37 Q CB -0.536 28.234 28.738 0.053 0.000 0.939 37 Q HN 0.295 8.505 8.270 0.080 0.107 0.413 38 K N -2.447 117.975 120.400 0.037 0.000 2.032 38 K HA -0.326 4.009 4.320 0.024 0.000 0.218 38 K C 2.172 178.783 176.600 0.018 0.000 1.054 38 K CA 2.389 58.691 56.287 0.026 0.000 0.941 38 K CB -0.704 31.811 32.500 0.025 0.000 0.720 38 K HN -0.269 7.998 8.250 0.041 0.007 0.449 39 D N -3.071 117.340 120.400 0.019 0.000 2.264 39 D HA -0.095 4.543 4.640 -0.002 0.000 0.208 39 D C -0.465 175.844 176.300 0.015 0.000 0.966 39 D CA 1.115 55.120 54.000 0.009 0.000 0.864 39 D CB 0.826 41.629 40.800 0.004 0.000 0.933 39 D HN -0.286 8.099 8.370 0.025 0.000 0.499 40 G N -3.004 105.814 108.800 0.029 0.000 3.160 40 G HA2 -0.179 3.831 3.960 0.017 0.000 0.573 40 G HA3 -0.179 3.789 3.960 0.013 0.000 0.573 40 G C -2.386 172.537 174.900 0.039 0.000 1.286 40 G CA -0.585 44.529 45.100 0.024 0.000 1.151 40 G HN -0.908 7.244 8.290 0.039 0.162 0.555 41 V N 4.137 124.067 119.914 0.026 0.000 2.384 41 V HA 0.098 4.232 4.120 0.023 0.000 0.287 41 V C -1.080 174.968 176.094 -0.077 0.000 1.020 41 V CA -1.533 60.769 62.300 0.003 0.000 0.850 41 V CB 2.036 33.892 31.823 0.053 0.000 0.987 41 V HN 0.105 8.306 8.190 0.019 0.000 0.436 42 N N 7.354 125.961 118.700 -0.155 0.000 2.458 42 N HA -0.091 4.593 4.740 -0.092 0.000 0.258 42 N C 0.561 175.976 175.510 -0.158 0.000 1.219 42 N CA 0.279 53.240 53.050 -0.148 0.000 0.902 42 N CB 1.102 39.488 38.487 -0.169 0.000 1.076 42 N HN 0.334 8.595 8.380 -0.198 0.000 0.455 43 Q N 4.859 124.600 119.800 -0.097 0.000 2.061 43 Q HA -0.404 3.894 4.340 -0.070 0.000 0.204 43 Q C 1.234 177.178 176.000 -0.093 0.000 0.984 43 Q CA 4.369 60.125 55.803 -0.078 0.000 0.846 43 Q CB 0.193 28.902 28.738 -0.048 0.000 0.902 43 Q HN 0.588 8.813 8.270 -0.076 0.000 0.421 44 K N -6.044 114.300 120.400 -0.094 0.000 2.281 44 K HA -0.266 4.015 4.320 -0.064 0.000 0.203 44 K C 2.008 178.532 176.600 -0.126 0.000 1.046 44 K CA 2.572 58.806 56.287 -0.088 0.000 0.938 44 K CB -0.864 31.592 32.500 -0.073 0.000 0.737 44 K HN 0.156 8.355 8.250 -0.087 0.000 0.458 45 D N 0.190 120.458 120.400 -0.219 0.000 2.216 45 D HA 0.098 4.588 4.640 -0.251 0.000 0.208 45 D C 1.730 177.859 176.300 -0.284 0.000 0.960 45 D CA 1.484 55.266 54.000 -0.364 0.000 0.861 45 D CB 0.218 40.541 40.800 -0.794 0.000 0.985 45 D HN -0.536 7.533 8.370 -0.224 0.167 0.493 46 K N -0.498 119.777 120.400 -0.209 0.000 2.189 46 K HA -0.418 3.879 4.320 -0.038 0.000 0.207 46 K C 1.708 178.296 176.600 -0.021 0.000 1.046 46 K CA 3.531 59.773 56.287 -0.075 0.000 0.928 46 K CB -0.218 32.255 32.500 -0.046 0.000 0.720 46 K HN 0.047 8.075 8.250 -0.215 0.093 0.458 47 N N -2.892 115.787 118.700 -0.036 0.000 2.251 47 N HA -0.097 4.646 4.740 0.004 0.000 0.181 47 N C 2.178 177.689 175.510 0.003 0.000 1.019 47 N CA 2.329 55.373 53.050 -0.009 0.000 0.862 47 N CB 0.033 38.511 38.487 -0.015 0.000 0.992 47 N HN -0.676 7.639 8.380 -0.064 0.026 0.429 48 S N 1.819 117.514 115.700 -0.008 0.000 2.382 48 S HA -0.286 4.193 4.470 0.015 0.000 0.228 48 S C 2.002 176.642 174.600 0.067 0.000 1.027 48 S CA 2.777 60.989 58.200 0.020 0.000 0.991 48 S CB -0.198 63.008 63.200 0.010 0.000 0.823 48 S HN -0.726 7.479 8.310 -0.043 0.079 0.469 49 L N 1.455 122.759 121.223 0.135 0.000 2.011 49 L HA -0.436 4.061 4.340 0.262 0.000 0.225 49 L C 1.592 178.450 176.870 -0.020 0.000 1.084 49 L CA 3.031 57.976 54.840 0.174 0.000 0.791 49 L CB -0.597 41.600 42.059 0.231 0.000 0.898 49 L HN 0.615 8.891 8.230 0.103 0.016 0.440 50 G N -3.567 105.217 108.800 -0.027 0.000 2.503 50 G HA2 -0.461 3.405 3.960 -0.157 0.000 0.221 50 G HA3 -0.461 3.499 3.960 0.000 0.000 0.221 50 G C 0.578 175.450 174.900 -0.047 0.000 1.131 50 G CA 2.236 47.300 45.100 -0.060 0.000 0.756 50 G HN -0.230 8.067 8.290 0.012 0.000 0.572 51 A N 1.529 124.343 122.820 -0.011 0.000 1.897 51 A HA -0.241 4.087 4.320 0.013 0.000 0.215 51 A C 1.919 179.493 177.584 -0.017 0.000 1.181 51 A CA 2.253 54.291 52.037 0.001 0.000 0.620 51 A CB -0.207 18.801 19.000 0.013 0.000 0.821 51 A HN -0.247 7.779 8.150 0.003 0.126 0.443 52 I N -0.977 119.576 120.570 -0.028 0.000 2.179 52 I HA -0.612 3.541 4.170 -0.029 0.000 0.242 52 I C 1.722 177.774 176.117 -0.109 0.000 1.088 52 I CA 4.074 65.343 61.300 -0.052 0.000 1.357 52 I CB -0.108 37.864 38.000 -0.046 0.000 1.051 52 I HN -0.150 7.974 8.210 -0.008 0.081 0.409 53 L N -2.796 118.307 121.223 -0.199 0.000 2.137 53 L HA -0.469 3.709 4.340 -0.270 0.000 0.213 53 L C 2.450 179.270 176.870 -0.084 0.000 1.085 53 L CA 3.224 57.883 54.840 -0.301 0.000 0.760 53 L CB -0.578 40.957 42.059 -0.873 0.000 0.893 53 L HN 0.321 8.426 8.230 -0.209 0.000 0.434 54 Q N -3.439 116.351 119.800 -0.015 0.000 2.354 54 Q HA -0.146 4.436 4.340 0.117 -0.172 0.203 54 Q C 1.953 177.974 176.000 0.036 0.000 0.933 54 Q CA 2.222 58.064 55.803 0.065 0.000 0.901 54 Q CB 0.167 28.954 28.738 0.082 0.000 1.007 54 Q HN -0.498 7.611 8.270 -0.049 0.132 0.495 55 Q N -1.217 118.588 119.800 0.008 0.000 2.331 55 Q HA -0.089 4.274 4.340 0.038 0.000 0.203 55 Q C 2.306 178.324 176.000 0.030 0.000 0.944 55 Q CA 2.532 58.348 55.803 0.022 0.000 0.892 55 Q CB 0.849 29.594 28.738 0.011 0.000 0.983 55 Q HN 0.245 8.319 8.270 -0.017 0.186 0.482 56 V N -9.750 110.141 119.914 -0.039 0.000 3.539 56 V HA 0.445 4.503 4.120 -0.103 0.000 0.262 56 V C -1.532 174.475 176.094 -0.146 0.000 1.381 56 V CA -0.688 61.538 62.300 -0.124 0.000 1.060 56 V CB 2.069 33.767 31.823 -0.208 0.000 0.842 56 V HN 0.393 8.522 8.190 -0.054 0.029 0.445 57 A N -1.269 121.510 122.820 -0.069 0.000 2.389 57 A HA 0.578 5.061 4.320 -0.067 -0.203 0.293 57 A C -2.192 175.442 177.584 0.085 0.000 1.186 57 A CA -2.116 49.915 52.037 -0.011 0.000 0.828 57 A CB 3.372 22.387 19.000 0.025 0.000 1.369 57 A HN -0.146 7.863 8.150 -0.050 0.110 0.446 58 N N -2.177 116.596 118.700 0.122 0.000 2.410 58 N HA 0.343 5.160 4.740 0.127 0.000 0.287 58 N C -1.510 174.048 175.510 0.081 0.000 1.044 58 N CA -0.655 52.460 53.050 0.109 0.000 0.881 58 N CB 3.406 41.923 38.487 0.049 0.000 1.405 58 N HN 0.370 8.766 8.380 0.111 0.051 0.490 59 L N 4.950 126.185 121.223 0.020 0.000 2.367 59 L HA -0.058 4.115 4.340 -0.521 -0.145 0.275 59 L C -1.028 175.732 176.870 -0.183 0.000 1.129 59 L CA 0.072 54.723 54.840 -0.316 0.000 0.839 59 L CB 0.838 42.600 42.059 -0.496 0.000 1.133 59 L HN 0.480 8.773 8.230 0.105 0.000 0.453 60 N N 7.249 125.834 118.700 -0.193 0.000 2.546 60 N HA 0.176 4.867 4.740 -0.080 0.000 0.238 60 N C 0.446 175.888 175.510 -0.114 0.000 0.984 60 N CA -1.299 51.684 53.050 -0.111 0.000 0.935 60 N CB 0.783 39.227 38.487 -0.073 0.000 1.122 60 N HN -0.218 8.007 8.380 -0.258 0.000 0.510 61 S N 6.402 122.048 115.700 -0.090 0.000 2.428 61 S HA -0.376 4.041 4.470 -0.088 0.000 0.240 61 S C 1.223 175.787 174.600 -0.061 0.000 1.036 61 S CA 3.114 61.270 58.200 -0.073 0.000 1.009 61 S CB -0.139 63.032 63.200 -0.048 0.000 0.803 61 S HN 0.596 8.860 8.310 -0.077 0.000 0.486 62 K N 1.002 121.370 120.400 -0.054 0.000 1.988 62 K HA -0.227 4.073 4.320 -0.034 0.000 0.221 62 K C 1.290 177.862 176.600 -0.046 0.000 1.053 62 K CA 2.267 58.529 56.287 -0.042 0.000 0.959 62 K CB 0.205 32.683 32.500 -0.036 0.000 0.728 62 K HN -0.762 7.616 8.250 -0.055 -0.162 0.447 63 D N -3.569 116.796 120.400 -0.058 0.000 2.538 63 D HA 0.104 4.716 4.640 -0.046 0.000 0.231 63 D C -0.548 175.706 176.300 -0.078 0.000 1.229 63 D CA -0.821 53.145 54.000 -0.056 0.000 0.828 63 D CB 0.042 40.812 40.800 -0.049 0.000 1.035 63 D HN -0.441 7.890 8.370 -0.065 0.000 0.495 64 L N -1.344 119.815 121.223 -0.107 0.000 3.905 64 L HA -0.425 3.828 4.340 -0.209 -0.039 0.437 64 L C -1.478 175.263 176.870 -0.215 0.000 1.152 64 L CA 1.172 55.914 54.840 -0.163 0.000 0.935 64 L CB -1.962 40.038 42.059 -0.098 0.000 1.841 64 L HN -0.202 7.780 8.230 -0.097 0.190 0.998 65 S N -2.734 112.853 115.700 -0.189 0.000 2.475 65 S HA 0.158 4.583 4.470 -0.074 0.000 0.298 65 S C -0.873 173.626 174.600 -0.169 0.000 1.119 65 S CA -1.473 56.651 58.200 -0.127 0.000 1.085 65 S CB 1.824 64.991 63.200 -0.055 0.000 1.028 65 S HN -0.887 7.300 8.310 -0.155 0.029 0.489 66 Y N 4.178 124.499 120.300 0.034 0.000 2.335 66 Y HA 0.051 4.780 4.550 0.017 -0.168 0.331 66 Y C 0.149 176.069 175.900 0.033 0.000 1.094 66 Y CA 0.386 58.505 58.100 0.030 0.000 1.253 66 Y CB 0.914 39.395 38.460 0.034 0.000 1.203 66 Y HN 0.741 9.048 8.280 0.231 0.112 0.508 67 T N -0.019 114.623 114.554 0.147 0.000 2.770 67 T HA 0.255 4.670 4.350 0.109 0.000 0.283 67 T C -0.371 174.351 174.700 0.036 0.000 0.988 67 T CA -1.951 60.204 62.100 0.091 0.000 0.957 67 T CB 1.354 70.257 68.868 0.058 0.000 0.930 67 T HN 0.901 9.136 8.240 0.133 0.084 0.443 68 L N 7.407 128.626 121.223 -0.007 0.000 2.534 68 L HA -0.214 4.010 4.340 -0.193 0.000 0.271 68 L C -0.001 176.650 176.870 -0.364 0.000 1.178 68 L CA 0.785 55.504 54.840 -0.201 0.000 0.907 68 L CB 0.366 42.284 42.059 -0.235 0.000 1.164 68 L HN 0.557 8.822 8.230 0.059 0.000 0.482 69 K N 5.715 125.892 120.400 -0.372 0.000 2.256 69 K HA -0.302 3.936 4.320 -0.137 0.000 0.255 69 K C -0.284 175.945 176.600 -0.619 0.000 1.012 69 K CA 1.379 57.475 56.287 -0.318 0.000 0.841 69 K CB 0.264 32.654 32.500 -0.183 0.000 1.025 69 K HN 0.510 8.462 8.250 -0.307 0.114 0.527 70 D N -0.864 119.404 120.400 -0.219 0.000 2.232 70 D HA -0.100 4.661 4.640 0.202 0.000 0.220 70 D C 2.077 178.373 176.300 -0.008 0.000 0.982 70 D CA 2.959 56.975 54.000 0.027 0.000 0.892 70 D CB 0.025 40.952 40.800 0.212 0.000 1.040 70 D HN 0.083 8.436 8.370 -0.028 0.000 0.463 71 Y N -0.462 119.816 120.300 -0.036 0.000 2.139 71 Y HA -0.354 4.218 4.550 0.037 0.000 0.282 71 Y C 1.707 177.563 175.900 -0.072 0.000 1.179 71 Y CA 2.608 60.696 58.100 -0.021 0.000 1.161 71 Y CB -1.091 37.349 38.460 -0.034 0.000 0.970 71 Y HN -0.261 8.190 8.280 0.286 0.000 0.511 72 V N 0.793 119.829 119.914 -1.464 0.000 2.370 72 V HA -0.504 2.848 4.120 -1.280 0.000 0.252 72 V C 2.003 177.759 176.094 -0.563 0.000 1.068 72 V CA 3.576 65.157 62.300 -1.197 0.000 1.061 72 V CB -0.790 30.399 31.823 -1.057 0.000 0.656 72 V HN -0.294 6.920 8.190 -1.617 0.005 0.455 73 F N -2.488 117.274 119.950 -0.313 0.000 2.184 73 F HA -0.368 4.032 4.527 -0.212 0.000 0.301 73 F C 0.953 176.662 175.800 -0.151 0.000 1.076 73 F CA 2.896 60.779 58.000 -0.196 0.000 1.295 73 F CB -0.954 37.973 39.000 -0.122 0.000 1.026 73 F HN -0.228 7.528 8.300 -0.683 0.135 0.494 74 K N -3.339 117.086 120.400 0.042 0.000 2.217 74 K HA -0.223 4.131 4.320 0.057 0.000 0.202 74 K C 1.018 177.611 176.600 -0.011 0.000 1.051 74 K CA 1.717 58.026 56.287 0.036 0.000 0.952 74 K CB -0.165 32.374 32.500 0.065 0.000 0.736 74 K HN 0.147 8.247 8.250 -0.000 0.150 0.453 75 E N -1.549 118.595 120.200 -0.092 0.000 2.274 75 E HA -0.164 4.163 4.350 -0.038 0.000 0.194 75 E C 0.911 177.429 176.600 -0.137 0.000 0.996 75 E CA 0.849 57.187 56.400 -0.104 0.000 0.840 75 E CB 0.259 29.861 29.700 -0.165 0.000 0.772 75 E HN -0.269 7.834 8.360 -0.166 0.157 0.491 76 L N -2.265 118.844 121.223 -0.191 0.000 2.428 76 L HA -0.286 3.676 4.340 -0.630 0.000 0.266 76 L C 0.182 177.046 176.870 -0.010 0.000 1.269 76 L CA 0.964 55.631 54.840 -0.289 0.000 0.821 76 L CB 0.625 42.564 42.059 -0.200 0.000 1.095 76 L HN -0.735 7.255 8.230 -0.167 0.141 0.559 77 Q N -1.990 117.960 119.800 0.250 0.000 2.303 77 Q HA 0.248 4.733 4.340 0.241 0.000 0.267 77 Q C 0.064 176.335 176.000 0.453 0.000 1.011 77 Q CA -1.248 54.792 55.803 0.396 0.000 0.740 77 Q CB 1.964 31.012 28.738 0.518 0.000 1.250 77 Q HN -0.239 8.213 8.270 0.304 0.000 0.458 78 R N 3.207 123.877 120.500 0.283 0.000 2.241 78 R HA -0.343 4.162 4.340 0.275 0.000 0.224 78 R C -0.254 176.213 176.300 0.278 0.000 1.101 78 R CA 3.096 59.347 56.100 0.251 0.000 0.995 78 R CB 0.147 30.529 30.300 0.137 0.000 0.870 78 R HN 0.452 8.846 8.270 0.207 0.000 0.463 79 D N -3.920 116.637 120.400 0.261 0.000 2.615 79 D HA 0.020 4.758 4.640 0.164 0.000 0.236 79 D C -0.966 175.440 176.300 0.177 0.000 1.233 79 D CA -1.425 52.686 54.000 0.185 0.000 0.829 79 D CB -0.444 40.423 40.800 0.112 0.000 1.024 79 D HN -0.470 8.002 8.370 0.266 0.058 0.490 80 W N 1.989 123.306 121.300 0.027 0.000 2.303 80 W HA 0.195 4.663 4.660 -0.321 0.000 0.318 80 W C -0.905 175.449 176.519 -0.277 0.000 1.362 80 W CA -2.001 55.168 57.345 -0.293 0.000 1.234 80 W CB 0.947 29.959 29.460 -0.747 0.000 1.248 80 W HN -0.377 8.031 8.180 0.526 0.088 0.546 81 P HA -0.004 4.209 4.420 -0.346 0.000 0.239 81 P C -0.932 175.973 177.300 -0.659 0.000 1.184 81 P CA 0.587 63.302 63.100 -0.642 0.000 0.760 81 P CB -0.136 31.177 31.700 -0.645 0.000 0.884 82 G N -2.188 106.004 108.800 -1.013 0.000 2.939 82 G HA2 -0.028 3.752 3.960 -0.300 0.000 0.210 82 G HA3 -0.028 3.833 3.960 -0.164 0.000 0.210 82 G C -0.469 174.399 174.900 -0.053 0.000 1.160 82 G CA -0.486 44.377 45.100 -0.394 0.000 0.770 82 G HN 0.060 7.147 8.290 -1.835 0.101 0.543 83 Y N 0.440 120.832 120.300 0.154 0.000 2.404 83 Y HA 0.022 4.780 4.550 0.149 -0.118 0.344 83 Y C -0.915 175.020 175.900 0.057 0.000 0.970 83 Y CA -2.077 56.107 58.100 0.140 0.000 1.180 83 Y CB -1.231 37.336 38.460 0.178 0.000 1.138 83 Y HN -0.680 7.483 8.280 -0.108 0.052 0.510 84 S N 3.228 119.051 115.700 0.205 0.000 2.626 84 S HA 0.009 4.524 4.470 0.075 0.000 0.257 84 S C 1.058 175.716 174.600 0.097 0.000 1.288 84 S CA -0.671 57.595 58.200 0.109 0.000 0.980 84 S CB 1.635 64.885 63.200 0.084 0.000 0.975 84 S HN -0.135 8.661 8.310 0.235 -0.345 0.577 85 E N 1.862 122.097 120.200 0.060 0.000 2.233 85 E HA -0.307 4.070 4.350 0.046 0.000 0.199 85 E C 0.803 177.428 176.600 0.042 0.000 1.004 85 E CA 3.034 59.461 56.400 0.045 0.000 0.819 85 E CB -0.046 29.672 29.700 0.029 0.000 0.738 85 E HN 0.510 8.898 8.360 0.048 0.000 0.478 86 I N -1.401 119.198 120.570 0.049 0.000 2.499 86 I HA -0.127 4.057 4.170 0.023 0.000 0.243 86 I C 1.046 177.184 176.117 0.034 0.000 1.085 86 I CA 2.173 63.495 61.300 0.036 0.000 1.422 86 I CB -0.494 37.529 38.000 0.037 0.000 1.165 86 I HN -0.482 7.716 8.210 0.059 0.047 0.440 87 D N 0.452 120.895 120.400 0.071 0.000 2.160 87 D HA -0.386 4.273 4.640 0.031 0.000 0.189 87 D C 2.714 178.974 176.300 -0.066 0.000 1.003 87 D CA 3.922 57.959 54.000 0.062 0.000 0.846 87 D CB -0.789 40.163 40.800 0.253 0.000 0.949 87 D HN -0.149 8.278 8.370 0.095 0.000 0.446 88 R N -2.164 118.351 120.500 0.026 0.000 2.133 88 R HA -0.482 3.788 4.340 -0.116 0.000 0.245 88 R C 2.371 178.624 176.300 -0.079 0.000 1.137 88 R CA 3.689 59.776 56.100 -0.021 0.000 0.947 88 R CB -0.248 30.104 30.300 0.087 0.000 0.865 88 R HN 0.007 8.356 8.270 0.131 0.000 0.437 89 R N -4.272 116.205 120.500 -0.038 0.000 2.235 89 R HA -0.076 4.457 4.340 -0.043 -0.218 0.213 89 R C 1.387 177.647 176.300 -0.067 0.000 1.059 89 R CA 2.054 58.129 56.100 -0.042 0.000 0.997 89 R CB -0.758 29.531 30.300 -0.018 0.000 0.884 89 R HN -0.250 7.940 8.270 -0.009 0.075 0.462 90 S N -1.748 113.903 115.700 -0.081 0.000 2.501 90 S HA -0.055 4.376 4.470 -0.065 0.000 0.220 90 S C 1.142 175.657 174.600 -0.142 0.000 0.997 90 S CA 1.929 60.078 58.200 -0.084 0.000 0.919 90 S CB 0.397 63.569 63.200 -0.047 0.000 0.778 90 S HN -0.230 7.844 8.310 -0.075 0.191 0.523 91 L N 1.241 122.328 121.223 -0.228 0.000 2.221 91 L HA -0.001 4.188 4.340 -0.252 0.000 0.202 91 L C 0.242 176.980 176.870 -0.220 0.000 1.074 91 L CA 2.448 57.110 54.840 -0.296 0.000 0.795 91 L CB 0.140 41.848 42.059 -0.586 0.000 0.960 91 L HN 0.027 7.962 8.230 -0.237 0.153 0.458 92 E N -1.209 118.890 120.200 -0.167 0.000 2.284 92 E HA -0.496 3.792 4.350 -0.103 0.000 0.200 92 E C 2.270 178.798 176.600 -0.120 0.000 1.008 92 E CA 2.851 59.183 56.400 -0.113 0.000 0.829 92 E CB -0.995 28.662 29.700 -0.071 0.000 0.744 92 E HN -0.211 8.049 8.360 -0.168 0.000 0.491 93 S N -0.389 115.232 115.700 -0.132 0.000 2.326 93 S HA -0.238 4.171 4.470 -0.102 0.000 0.211 93 S C 1.554 176.046 174.600 -0.181 0.000 1.031 93 S CA 2.431 60.555 58.200 -0.128 0.000 0.985 93 S CB -0.458 62.678 63.200 -0.108 0.000 0.961 93 S HN -0.419 7.756 8.310 -0.135 0.054 0.436 94 V N 1.819 121.585 119.914 -0.247 0.000 2.223 94 V HA -0.625 3.296 4.120 -0.332 0.000 0.253 94 V C 1.730 177.546 176.094 -0.463 0.000 1.061 94 V CA 4.087 66.144 62.300 -0.404 0.000 1.035 94 V CB -0.096 31.375 31.823 -0.587 0.000 0.653 94 V HN -0.433 7.626 8.190 -0.217 0.000 0.454 95 L N -4.065 116.891 121.223 -0.445 0.000 2.103 95 L HA -0.506 3.617 4.340 -0.361 0.000 0.215 95 L C 2.516 179.281 176.870 -0.175 0.000 1.080 95 L CA 3.181 57.845 54.840 -0.293 0.000 0.764 95 L CB -1.151 40.817 42.059 -0.153 0.000 0.890 95 L HN -0.450 7.532 8.230 -0.413 0.000 0.435 96 S N -2.817 112.793 115.700 -0.150 0.000 2.406 96 S HA -0.234 4.194 4.470 -0.069 0.000 0.228 96 S C 1.255 175.800 174.600 -0.092 0.000 1.020 96 S CA 2.684 60.827 58.200 -0.095 0.000 0.965 96 S CB -0.299 62.854 63.200 -0.079 0.000 0.798 96 S HN -0.007 8.083 8.310 -0.168 0.118 0.488 97 R N -1.340 119.082 120.500 -0.130 0.000 2.153 97 R HA -0.084 4.213 4.340 -0.072 0.000 0.218 97 R C 1.574 177.822 176.300 -0.088 0.000 1.072 97 R CA 1.666 57.703 56.100 -0.104 0.000 0.990 97 R CB 0.101 30.329 30.300 -0.119 0.000 0.889 97 R HN -0.027 7.986 8.270 -0.176 0.151 0.452 98 K N -3.198 117.125 120.400 -0.127 0.000 2.108 98 K HA 0.072 4.389 4.320 -0.004 0.000 0.204 98 K C 0.672 177.275 176.600 0.005 0.000 1.036 98 K CA -0.347 55.913 56.287 -0.044 0.000 0.965 98 K CB 1.187 33.662 32.500 -0.041 0.000 0.804 98 K HN -0.019 7.916 8.250 -0.204 0.192 0.454 99 L N 1.872 123.089 121.223 -0.011 0.000 2.617 99 L HA -0.143 4.224 4.340 0.045 0.000 0.282 99 L C -0.802 176.070 176.870 0.003 0.000 1.174 99 L CA -0.295 54.555 54.840 0.016 0.000 1.016 99 L CB -2.085 39.982 42.059 0.013 0.000 1.337 99 L HN 0.043 8.130 8.230 -0.060 0.107 0.460 100 N N 0.000 118.708 118.700 0.013 0.000 1.763 100 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 100 N CA 0.000 53.054 53.050 0.006 0.000 0.885 100 N CB 0.000 38.495 38.487 0.013 0.000 1.341 100 N HN 0.000 8.395 8.380 0.025 0.000 0.667