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 3fia_1_A DATA FIRST_RESID 6 DATA SEQUENCE TPFGGSLDTW AITVEERAKH DQQFHSLKPI SGFITGDQAR NFFFQSGLPQ DATA SEQUENCE PVLAQIWALA DXNNDGRXDQ VEFSIAXKLI KLKLQGYQLP SALPPVXK 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 6 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 6 T C 0.000 174.694 174.700 -0.011 0.000 1.109 6 T CA 0.000 62.140 62.100 0.067 0.000 1.349 6 T CB 0.000 68.965 68.868 0.162 0.000 0.612 7 P HA 0.170 4.590 4.420 -0.000 0.000 0.225 7 P C 0.365 177.356 177.300 -0.516 0.000 1.148 7 P CA 0.945 63.813 63.100 -0.385 0.000 0.779 7 P CB -0.074 31.254 31.700 -0.620 0.000 0.780 8 F N -1.128 118.857 119.950 0.058 0.000 2.653 8 F HA 0.420 4.948 4.527 0.003 0.000 0.304 8 F C 1.688 177.564 175.800 0.127 0.000 1.092 8 F CA 0.285 58.333 58.000 0.080 0.000 1.279 8 F CB -0.190 38.858 39.000 0.079 0.000 1.044 8 F HN -0.002 8.298 8.300 -0.000 0.000 0.564 9 G N 0.333 109.262 108.800 0.215 0.000 2.148 9 G HA2 0.093 4.053 3.960 0.001 0.000 0.254 9 G HA3 0.093 4.053 3.960 0.001 0.000 0.254 9 G C 0.473 175.568 174.900 0.326 0.000 0.981 9 G CA 0.025 45.280 45.100 0.257 0.000 0.670 9 G HN 1.064 9.354 8.290 -0.000 0.000 0.528 10 G N -2.060 106.872 108.800 0.221 0.000 2.350 10 G HA2 0.695 4.656 3.960 0.001 0.000 0.304 10 G HA3 0.695 4.656 3.960 0.001 0.000 0.304 10 G C -0.348 174.559 174.900 0.013 0.000 1.421 10 G CA 0.720 45.772 45.100 -0.079 0.000 0.934 10 G HN 1.984 10.274 8.290 -0.000 0.000 0.632 11 S N -1.179 114.431 115.700 -0.150 0.000 2.798 11 S HA 0.683 5.153 4.470 0.001 0.000 0.312 11 S C 1.415 175.994 174.600 -0.035 0.000 1.122 11 S CA -0.420 57.755 58.200 -0.042 0.000 0.949 11 S CB 1.333 64.504 63.200 -0.048 0.000 1.235 11 S HN 0.866 9.176 8.310 -0.000 0.000 0.552 12 L N 0.393 121.611 121.223 -0.008 0.000 2.261 12 L HA -0.059 4.282 4.340 0.001 0.000 0.216 12 L C 1.147 178.011 176.870 -0.010 0.000 1.114 12 L CA 1.253 56.102 54.840 0.014 0.000 0.777 12 L CB -0.416 41.642 42.059 -0.001 0.000 0.910 12 L HN 0.674 8.904 8.230 -0.000 0.000 0.440 13 D N -2.027 118.330 120.400 -0.073 0.000 2.369 13 D HA 0.005 4.646 4.640 0.001 0.000 0.211 13 D C 1.940 178.115 176.300 -0.207 0.000 1.077 13 D CA 0.374 54.315 54.000 -0.097 0.000 0.842 13 D CB 0.450 41.202 40.800 -0.080 0.000 0.947 13 D HN 0.177 8.547 8.370 -0.000 0.000 0.509 14 T N -0.263 114.059 114.554 -0.386 0.000 2.674 14 T HA -0.137 4.214 4.350 0.001 0.000 0.265 14 T C 1.400 175.685 174.700 -0.692 0.000 1.039 14 T CA 0.894 62.520 62.100 -0.790 0.000 1.150 14 T CB 0.034 68.009 68.868 -1.488 0.000 0.864 14 T HN 0.346 8.586 8.240 -0.000 0.000 0.427 15 W N 0.999 122.224 121.300 -0.124 0.000 3.107 15 W HA 0.614 5.272 4.660 -0.002 0.000 0.293 15 W C 0.982 177.457 176.519 -0.073 0.000 1.239 15 W CA -0.986 56.295 57.345 -0.107 0.000 1.653 15 W CB -0.302 29.106 29.460 -0.087 0.000 1.068 15 W HN 0.146 8.326 8.180 -0.000 0.000 0.615 16 A N 1.556 124.442 122.820 0.111 0.000 2.407 16 A HA 0.442 4.762 4.320 0.001 0.000 0.248 16 A C -0.261 177.339 177.584 0.026 0.000 1.082 16 A CA 0.042 52.116 52.037 0.063 0.000 0.785 16 A CB 0.256 19.279 19.000 0.039 0.000 1.020 16 A HN 0.105 8.255 8.150 -0.000 0.000 0.489 17 I N 2.381 122.970 120.570 0.033 0.000 2.321 17 I HA 0.239 4.409 4.170 0.001 0.000 0.291 17 I C 1.042 177.158 176.117 -0.001 0.000 0.998 17 I CA -0.330 60.988 61.300 0.030 0.000 1.227 17 I CB 1.635 39.678 38.000 0.071 0.000 1.368 17 I HN 0.842 9.052 8.210 -0.000 0.000 0.466 18 T N 2.278 116.816 114.554 -0.027 0.000 2.788 18 T HA 0.197 4.547 4.350 0.001 0.000 0.287 18 T C 1.313 175.984 174.700 -0.049 0.000 1.007 18 T CA -0.760 61.318 62.100 -0.036 0.000 1.005 18 T CB 1.511 70.354 68.868 -0.041 0.000 1.012 18 T HN 0.257 8.497 8.240 -0.000 0.000 0.530 19 V N 0.942 120.833 119.914 -0.039 0.000 2.343 19 V HA -0.138 3.982 4.120 0.001 0.000 0.247 19 V C 2.827 178.886 176.094 -0.059 0.000 1.051 19 V CA 2.384 64.660 62.300 -0.040 0.000 1.036 19 V CB -1.110 30.697 31.823 -0.027 0.000 0.654 19 V HN 1.075 9.265 8.190 -0.000 0.000 0.451 20 E N 0.168 120.332 120.200 -0.060 0.000 2.077 20 E HA -0.258 4.093 4.350 0.001 0.000 0.193 20 E C 2.172 178.697 176.600 -0.125 0.000 0.989 20 E CA 1.597 57.957 56.400 -0.068 0.000 0.800 20 E CB -0.109 29.563 29.700 -0.048 0.000 0.746 20 E HN 0.707 9.067 8.360 -0.000 0.000 0.452 21 E N -0.038 120.059 120.200 -0.172 0.000 2.051 21 E HA -0.239 4.111 4.350 0.001 0.000 0.192 21 E C 2.241 178.447 176.600 -0.657 0.000 0.991 21 E CA 1.147 57.325 56.400 -0.369 0.000 0.799 21 E CB -0.094 29.448 29.700 -0.263 0.000 0.748 21 E HN 0.022 8.382 8.360 -0.000 0.000 0.449 22 R N 1.121 121.418 120.500 -0.338 0.000 2.096 22 R HA -0.091 4.250 4.340 0.001 0.000 0.235 22 R C 1.904 178.149 176.300 -0.091 0.000 1.127 22 R CA 1.604 57.597 56.100 -0.177 0.000 0.968 22 R CB -0.622 29.657 30.300 -0.035 0.000 0.861 22 R HN 0.152 8.422 8.270 -0.000 0.000 0.440 23 A N 0.675 123.443 122.820 -0.087 0.000 1.898 23 A HA -0.132 4.188 4.320 0.001 0.000 0.216 23 A C 1.965 179.553 177.584 0.007 0.000 1.181 23 A CA 1.614 53.636 52.037 -0.025 0.000 0.620 23 A CB -0.378 18.606 19.000 -0.026 0.000 0.819 23 A HN 0.389 8.539 8.150 -0.000 0.000 0.442 24 K N -0.945 119.431 120.400 -0.041 0.000 2.057 24 K HA -0.165 4.156 4.320 0.001 0.000 0.207 24 K C 1.875 178.599 176.600 0.207 0.000 1.049 24 K CA 1.727 58.042 56.287 0.047 0.000 0.931 24 K CB -0.420 32.086 32.500 0.011 0.000 0.714 24 K HN 0.765 9.015 8.250 -0.000 0.000 0.440 25 H N 0.463 119.641 119.070 0.180 0.000 2.353 25 H HA -0.103 4.453 4.556 0.000 0.000 0.300 25 H C 1.641 177.182 175.328 0.354 0.000 1.090 25 H CA 0.862 57.091 56.048 0.301 0.000 1.327 25 H CB 0.078 29.973 29.762 0.222 0.000 1.383 25 H HN 0.192 8.472 8.280 -0.000 0.000 0.508 26 D N 0.389 120.982 120.400 0.321 0.000 2.144 26 D HA -0.131 4.510 4.640 0.001 0.000 0.199 26 D C 2.235 178.674 176.300 0.231 0.000 0.984 26 D CA 0.749 54.893 54.000 0.239 0.000 0.834 26 D CB -0.134 40.740 40.800 0.124 0.000 0.955 26 D HN 0.359 8.729 8.370 -0.000 0.000 0.465 27 Q N 0.168 120.085 119.800 0.195 0.000 2.079 27 Q HA -0.103 4.238 4.340 0.001 0.000 0.200 27 Q C 2.147 178.263 176.000 0.194 0.000 0.974 27 Q CA 0.938 56.843 55.803 0.169 0.000 0.840 27 Q CB -0.184 28.632 28.738 0.130 0.000 0.898 27 Q HN 0.382 8.652 8.270 -0.000 0.000 0.430 28 Q N -0.441 119.518 119.800 0.264 0.000 2.119 28 Q HA -0.091 4.250 4.340 0.001 0.000 0.201 28 Q C 1.921 177.921 176.000 -0.000 0.000 0.972 28 Q CA 0.748 56.697 55.803 0.243 0.000 0.847 28 Q CB -0.460 28.585 28.738 0.512 0.000 0.903 28 Q HN 0.300 8.570 8.270 -0.000 0.000 0.433 29 F N 0.949 120.750 119.950 -0.248 0.000 2.134 29 F HA -0.232 4.295 4.527 0.001 0.000 0.299 29 F C 2.404 177.981 175.800 -0.371 0.000 1.097 29 F CA 1.936 59.488 58.000 -0.747 0.000 1.264 29 F CB -0.487 38.147 39.000 -0.609 0.000 1.001 29 F HN 0.239 8.539 8.300 -0.000 0.000 0.479 30 H N -0.242 118.712 119.070 -0.193 0.000 2.387 30 H HA -0.129 4.427 4.556 0.000 0.000 0.299 30 H C 2.451 177.631 175.328 -0.246 0.000 1.099 30 H CA 1.875 57.790 56.048 -0.221 0.000 1.315 30 H CB -0.431 29.288 29.762 -0.071 0.000 1.380 30 H HN 0.301 8.581 8.280 -0.000 0.000 0.513 31 S N -0.369 115.197 115.700 -0.223 0.000 2.442 31 S HA -0.092 4.379 4.470 0.001 0.000 0.236 31 S C 1.888 176.290 174.600 -0.331 0.000 1.007 31 S CA 1.067 59.123 58.200 -0.240 0.000 0.965 31 S CB -0.472 62.670 63.200 -0.096 0.000 0.773 31 S HN 0.499 8.809 8.310 -0.000 0.000 0.504 32 L N 0.393 121.338 121.223 -0.463 0.000 2.599 32 L HA 0.208 4.548 4.340 0.001 0.000 0.230 32 L C 0.223 176.835 176.870 -0.431 0.000 1.141 32 L CA -0.074 54.487 54.840 -0.465 0.000 0.877 32 L CB -0.458 41.240 42.059 -0.601 0.000 1.009 32 L HN 0.166 8.396 8.230 -0.000 0.000 0.447 33 K N -1.098 119.016 120.400 -0.478 0.000 3.653 33 K HA -0.137 4.184 4.320 0.001 0.000 0.275 33 K C -2.260 174.118 176.600 -0.369 0.000 0.962 33 K CA 0.085 56.129 56.287 -0.404 0.000 0.773 33 K CB -1.822 30.512 32.500 -0.277 0.000 1.463 33 K HN 0.215 8.465 8.250 -0.000 0.000 0.450 34 P HA 0.105 4.525 4.420 -0.000 0.000 0.268 34 P C 0.477 177.668 177.300 -0.181 0.000 1.208 34 P CA -0.005 62.848 63.100 -0.412 0.000 0.777 34 P CB 0.520 31.822 31.700 -0.663 0.000 0.875 35 I N 1.197 121.732 120.570 -0.059 0.000 2.328 35 I HA 0.092 4.262 4.170 0.001 0.000 0.287 35 I C 0.373 176.550 176.117 0.100 0.000 1.012 35 I CA -0.331 60.975 61.300 0.010 0.000 1.195 35 I CB 0.443 38.456 38.000 0.022 0.000 1.350 35 I HN 0.347 8.557 8.210 -0.000 0.000 0.464 36 S N 4.842 120.586 115.700 0.073 0.000 3.581 36 S HA -0.216 4.254 4.470 0.001 0.000 0.354 36 S C 1.165 175.826 174.600 0.102 0.000 1.059 36 S CA 0.930 59.197 58.200 0.113 0.000 1.060 36 S CB -1.097 62.206 63.200 0.171 0.000 0.908 36 S HN 1.309 9.619 8.310 -0.000 0.000 0.475 37 G N -1.383 107.420 108.800 0.005 0.000 2.157 37 G HA2 -0.268 3.692 3.960 0.001 0.000 0.248 37 G HA3 -0.268 3.692 3.960 0.001 0.000 0.248 37 G C -0.176 174.579 174.900 -0.242 0.000 0.979 37 G CA 0.166 45.195 45.100 -0.119 0.000 0.650 37 G HN 0.672 8.962 8.290 -0.000 0.000 0.529 38 F N 0.624 120.659 119.950 0.142 0.000 2.551 38 F HA 0.742 5.269 4.527 0.000 0.000 0.316 38 F C 0.612 176.448 175.800 0.060 0.000 1.089 38 F CA -1.179 56.927 58.000 0.177 0.000 0.915 38 F CB 1.610 40.682 39.000 0.120 0.000 1.186 38 F HN 0.230 8.530 8.300 -0.000 0.000 0.456 39 I N -0.826 119.930 120.570 0.311 0.000 2.648 39 I HA 0.694 4.865 4.170 0.001 0.000 0.304 39 I C 0.084 176.323 176.117 0.204 0.000 1.009 39 I CA -0.819 60.565 61.300 0.141 0.000 1.114 39 I CB 1.927 39.941 38.000 0.022 0.000 1.293 39 I HN 0.639 8.849 8.210 -0.000 0.000 0.449 40 T N 1.396 116.005 114.554 0.092 0.000 2.860 40 T HA 0.246 4.597 4.350 0.001 0.000 0.299 40 T C 1.311 176.033 174.700 0.037 0.000 1.045 40 T CA -0.031 62.108 62.100 0.064 0.000 1.071 40 T CB 1.210 70.075 68.868 -0.005 0.000 0.985 40 T HN 0.897 9.137 8.240 -0.000 0.000 0.537 41 G N 1.119 109.894 108.800 -0.042 0.000 2.440 41 G HA2 -0.252 3.708 3.960 0.001 0.000 0.218 41 G HA3 -0.252 3.708 3.960 0.001 0.000 0.218 41 G C 1.287 175.921 174.900 -0.444 0.000 1.154 41 G CA 1.003 45.846 45.100 -0.429 0.000 0.767 41 G HN 0.985 9.275 8.290 -0.000 0.000 0.552 42 D N 0.149 120.393 120.400 -0.261 0.000 2.144 42 D HA -0.173 4.468 4.640 0.001 0.000 0.200 42 D C 2.152 178.364 176.300 -0.146 0.000 0.978 42 D CA 1.258 55.133 54.000 -0.209 0.000 0.833 42 D CB -0.541 40.177 40.800 -0.137 0.000 0.961 42 D HN 0.493 8.863 8.370 -0.000 0.000 0.470 43 Q N 0.892 120.630 119.800 -0.103 0.000 2.050 43 Q HA -0.124 4.216 4.340 0.001 0.000 0.202 43 Q C 2.348 178.299 176.000 -0.081 0.000 0.980 43 Q CA 1.712 57.475 55.803 -0.066 0.000 0.840 43 Q CB -0.144 28.561 28.738 -0.055 0.000 0.898 43 Q HN 0.334 8.604 8.270 -0.000 0.000 0.424 44 A N 1.093 123.848 122.820 -0.108 0.000 1.865 44 A HA -0.212 4.108 4.320 0.001 0.000 0.217 44 A C 2.073 179.314 177.584 -0.572 0.000 1.191 44 A CA 1.660 53.538 52.037 -0.265 0.000 0.623 44 A CB -0.554 18.498 19.000 0.086 0.000 0.826 44 A HN 0.372 8.522 8.150 -0.000 0.000 0.444 45 R N -0.796 119.520 120.500 -0.307 0.000 2.115 45 R HA -0.104 4.236 4.340 0.001 0.000 0.230 45 R C 1.978 178.244 176.300 -0.056 0.000 1.111 45 R CA 1.478 57.489 56.100 -0.149 0.000 0.976 45 R CB -0.398 29.760 30.300 -0.236 0.000 0.870 45 R HN 0.586 8.856 8.270 -0.000 0.000 0.445 46 N N 0.188 118.863 118.700 -0.042 0.000 2.166 46 N HA -0.161 4.579 4.740 0.001 0.000 0.186 46 N C 1.330 176.945 175.510 0.174 0.000 1.019 46 N CA 1.011 54.116 53.050 0.091 0.000 0.856 46 N CB -0.164 38.362 38.487 0.065 0.000 0.993 46 N HN 0.087 8.467 8.380 -0.000 0.000 0.426 47 F N 0.385 120.312 119.950 -0.039 0.000 2.113 47 F HA -0.091 4.436 4.527 0.001 0.000 0.297 47 F C 1.518 177.439 175.800 0.202 0.000 1.103 47 F CA 1.155 59.179 58.000 0.040 0.000 1.248 47 F CB -0.375 38.624 39.000 -0.000 0.000 0.999 47 F HN -0.053 8.247 8.300 -0.000 0.000 0.475 48 F N -0.502 119.523 119.950 0.125 0.000 2.202 48 F HA -0.206 4.322 4.527 0.001 0.000 0.301 48 F C 2.330 178.165 175.800 0.057 0.000 1.082 48 F CA 0.635 58.642 58.000 0.011 0.000 1.313 48 F CB -1.829 37.246 39.000 0.125 0.000 1.024 48 F HN 0.019 8.319 8.300 -0.000 0.000 0.495 49 F N 1.196 121.202 119.950 0.094 0.000 2.408 49 F HA -0.156 4.371 4.527 0.000 0.000 0.300 49 F C 2.005 177.793 175.800 -0.020 0.000 1.090 49 F CA 1.022 59.045 58.000 0.039 0.000 1.427 49 F CB -1.021 37.997 39.000 0.030 0.000 1.070 49 F HN 0.156 8.456 8.300 -0.000 0.000 0.549 50 Q N -0.976 118.833 119.800 0.014 0.000 2.482 50 Q HA -0.072 4.268 4.340 0.001 0.000 0.209 50 Q C 2.122 178.060 176.000 -0.103 0.000 0.961 50 Q CA 0.933 56.673 55.803 -0.105 0.000 0.945 50 Q CB -0.122 28.520 28.738 -0.161 0.000 1.012 50 Q HN 0.389 8.659 8.270 -0.000 0.000 0.515 51 S N -1.258 114.410 115.700 -0.054 0.000 2.461 51 S HA 0.070 4.541 4.470 0.001 0.000 0.228 51 S C 1.666 176.254 174.600 -0.019 0.000 1.005 51 S CA 0.622 58.800 58.200 -0.037 0.000 0.942 51 S CB 0.154 63.346 63.200 -0.013 0.000 0.776 51 S HN 0.501 8.811 8.310 -0.000 0.000 0.514 52 G N 0.734 109.523 108.800 -0.019 0.000 2.213 52 G HA2 -0.211 3.749 3.960 0.001 0.000 0.236 52 G HA3 -0.211 3.749 3.960 0.001 0.000 0.236 52 G C 0.007 174.920 174.900 0.022 0.000 0.991 52 G CA 0.138 45.223 45.100 -0.026 0.000 0.629 52 G HN 0.519 8.809 8.290 -0.000 0.000 0.517 53 L N 1.837 123.099 121.223 0.064 0.000 2.452 53 L HA 0.371 4.711 4.340 0.001 0.000 0.267 53 L C -1.436 175.518 176.870 0.140 0.000 1.188 53 L CA -1.808 53.081 54.840 0.081 0.000 0.821 53 L CB 0.327 42.427 42.059 0.069 0.000 1.102 53 L HN -0.055 8.175 8.230 -0.000 0.000 0.470 54 P HA -0.058 4.362 4.420 -0.000 0.000 0.267 54 P C 0.098 177.497 177.300 0.165 0.000 1.200 54 P CA -0.069 63.112 63.100 0.135 0.000 0.772 54 P CB 0.476 32.226 31.700 0.083 0.000 0.855 55 Q N 3.363 123.280 119.800 0.196 0.000 2.112 55 Q HA -0.171 4.170 4.340 0.001 0.000 0.206 55 Q C -0.845 175.167 176.000 0.020 0.000 0.987 55 Q CA 2.332 58.170 55.803 0.060 0.000 0.858 55 Q CB -1.506 27.226 28.738 -0.010 0.000 0.905 55 Q HN 0.412 8.682 8.270 -0.000 0.000 0.420 56 P HA -0.097 4.323 4.420 -0.000 0.000 0.217 56 P C 1.549 178.876 177.300 0.045 0.000 1.150 56 P CA 0.936 64.057 63.100 0.035 0.000 0.832 56 P CB -0.053 31.669 31.700 0.037 0.000 0.787 57 V N -0.250 119.696 119.914 0.053 0.000 2.295 57 V HA -0.225 3.895 4.120 0.001 0.000 0.246 57 V C 2.457 178.583 176.094 0.054 0.000 1.049 57 V CA 1.670 64.001 62.300 0.051 0.000 1.024 57 V CB -1.286 30.568 31.823 0.051 0.000 0.648 57 V HN 0.056 8.246 8.190 -0.000 0.000 0.447 58 L N 0.052 121.316 121.223 0.069 0.000 2.131 58 L HA -0.140 4.201 4.340 0.001 0.000 0.210 58 L C 2.703 179.655 176.870 0.138 0.000 1.092 58 L CA 1.350 56.245 54.840 0.092 0.000 0.759 58 L CB -0.802 41.331 42.059 0.123 0.000 0.903 58 L HN 0.362 8.592 8.230 -0.000 0.000 0.435 59 A N -0.311 122.568 122.820 0.098 0.000 1.902 59 A HA -0.288 4.032 4.320 0.001 0.000 0.217 59 A C 2.290 179.978 177.584 0.174 0.000 1.181 59 A CA 1.885 54.004 52.037 0.137 0.000 0.623 59 A CB -0.553 18.485 19.000 0.065 0.000 0.818 59 A HN 0.487 8.637 8.150 -0.000 0.000 0.443 60 Q N -0.414 119.447 119.800 0.102 0.000 2.084 60 Q HA -0.133 4.207 4.340 0.001 0.000 0.202 60 Q C 1.945 177.976 176.000 0.052 0.000 0.978 60 Q CA 1.657 57.502 55.803 0.071 0.000 0.844 60 Q CB -0.248 28.515 28.738 0.043 0.000 0.898 60 Q HN 0.714 8.984 8.270 -0.000 0.000 0.426 61 I N 0.123 120.722 120.570 0.047 0.000 2.226 61 I HA -0.281 3.890 4.170 0.001 0.000 0.245 61 I C 2.278 178.397 176.117 0.004 0.000 1.100 61 I CA 1.101 62.389 61.300 -0.020 0.000 1.374 61 I CB -0.604 37.338 38.000 -0.095 0.000 1.057 61 I HN 0.561 8.771 8.210 -0.000 0.000 0.413 62 W N 2.381 123.697 121.300 0.026 0.000 2.318 62 W HA -0.303 4.357 4.660 0.001 0.000 0.313 62 W C 2.440 179.001 176.519 0.070 0.000 1.221 62 W CA 2.067 59.479 57.345 0.111 0.000 1.266 62 W CB -0.204 29.346 29.460 0.149 0.000 1.150 62 W HN 0.155 8.335 8.180 -0.000 0.000 0.496 63 A N 0.802 123.570 122.820 -0.087 0.000 1.969 63 A HA -0.125 4.195 4.320 0.001 0.000 0.218 63 A C 2.244 179.707 177.584 -0.201 0.000 1.169 63 A CA 1.497 53.443 52.037 -0.153 0.000 0.635 63 A CB -1.048 17.981 19.000 0.048 0.000 0.810 63 A HN 0.377 8.527 8.150 -0.000 0.000 0.445 64 L N -0.927 120.208 121.223 -0.148 0.000 2.046 64 L HA -0.174 4.166 4.340 0.001 0.000 0.208 64 L C 3.004 179.758 176.870 -0.193 0.000 1.077 64 L CA 1.199 55.956 54.840 -0.138 0.000 0.747 64 L CB -0.353 41.647 42.059 -0.098 0.000 0.896 64 L HN 0.430 8.660 8.230 -0.000 0.000 0.432 65 A N -1.329 121.333 122.820 -0.263 0.000 2.021 65 A HA -0.097 4.223 4.320 0.001 0.000 0.216 65 A C 1.106 178.487 177.584 -0.338 0.000 1.163 65 A CA 0.460 52.339 52.037 -0.264 0.000 0.676 65 A CB -0.297 18.562 19.000 -0.235 0.000 0.818 65 A HN 0.351 8.501 8.150 -0.000 0.000 0.453 69 N N 1.273 119.966 118.700 -0.012 0.000 2.714 69 N HA -0.168 4.572 4.740 0.001 0.000 0.250 69 N C -0.285 175.265 175.510 0.066 0.000 1.117 69 N CA 1.580 54.642 53.050 0.020 0.000 0.719 69 N CB -1.282 37.215 38.487 0.016 0.000 1.081 69 N HN 0.799 9.179 8.380 -0.000 0.000 0.557 70 D N -1.177 119.271 120.400 0.079 0.000 2.339 70 D HA 0.222 4.862 4.640 0.001 0.000 0.217 70 D C 1.437 177.824 176.300 0.146 0.000 1.050 70 D CA 0.909 54.961 54.000 0.086 0.000 0.856 70 D CB -0.248 40.581 40.800 0.048 0.000 0.922 70 D HN 0.437 8.807 8.370 -0.000 0.000 0.518 71 G N 0.886 109.852 108.800 0.278 0.000 2.179 71 G HA2 -0.322 3.639 3.960 0.001 0.000 0.260 71 G HA3 -0.322 3.639 3.960 0.001 0.000 0.260 71 G C 0.369 175.539 174.900 0.450 0.000 0.977 71 G CA 0.460 45.808 45.100 0.413 0.000 0.641 71 G HN 0.787 9.077 8.290 -0.000 0.000 0.533 75 Q N -0.430 118.946 119.800 -0.707 0.000 2.119 75 Q HA -0.107 4.233 4.340 0.001 0.000 0.201 75 Q C 1.992 177.756 176.000 -0.395 0.000 0.972 75 Q CA 2.639 57.847 55.803 -0.992 0.000 0.847 75 Q CB -0.026 28.388 28.738 -0.540 0.000 0.903 75 Q HN 0.458 8.728 8.270 -0.000 0.000 0.433 76 V N -1.763 118.022 119.914 -0.214 0.000 2.358 76 V HA -0.189 3.931 4.120 0.001 0.000 0.246 76 V C 1.730 177.785 176.094 -0.066 0.000 1.047 76 V CA 1.948 64.191 62.300 -0.095 0.000 1.035 76 V CB -0.819 30.964 31.823 -0.066 0.000 0.658 76 V HN 0.266 8.456 8.190 -0.000 0.000 0.452 77 E N 0.057 120.219 120.200 -0.064 0.000 2.110 77 E HA -0.147 4.203 4.350 0.001 0.000 0.193 77 E C 1.921 178.531 176.600 0.017 0.000 0.988 77 E CA 1.597 57.975 56.400 -0.037 0.000 0.804 77 E CB -0.316 29.372 29.700 -0.020 0.000 0.745 77 E HN 0.681 9.041 8.360 -0.000 0.000 0.458 78 F N 1.281 121.158 119.950 -0.121 0.000 2.134 78 F HA -0.230 4.298 4.527 0.001 0.000 0.299 78 F C 2.611 178.369 175.800 -0.071 0.000 1.097 78 F CA 1.555 59.552 58.000 -0.004 0.000 1.264 78 F CB -0.272 38.635 39.000 -0.154 0.000 1.001 78 F HN -0.101 8.199 8.300 -0.000 0.000 0.479 79 S N 0.450 116.145 115.700 -0.009 0.000 2.356 79 S HA -0.198 4.273 4.470 0.001 0.000 0.223 79 S C 2.162 176.618 174.600 -0.241 0.000 1.032 79 S CA 1.764 59.912 58.200 -0.087 0.000 1.005 79 S CB -0.637 62.674 63.200 0.185 0.000 0.867 79 S HN 0.444 8.754 8.310 -0.000 0.000 0.449 80 I N 1.913 122.401 120.570 -0.136 0.000 2.163 80 I HA -0.130 4.040 4.170 0.001 0.000 0.243 80 I C 1.738 177.711 176.117 -0.239 0.000 1.085 80 I CA 0.654 61.870 61.300 -0.140 0.000 1.347 80 I CB -0.754 37.184 38.000 -0.103 0.000 1.044 80 I HN 0.361 8.571 8.210 -0.000 0.000 0.408 84 L N 1.414 122.551 121.223 -0.143 0.000 2.083 84 L HA 0.014 4.354 4.340 0.001 0.000 0.209 84 L C 2.152 178.958 176.870 -0.106 0.000 1.083 84 L CA 1.587 56.367 54.840 -0.101 0.000 0.752 84 L CB -0.364 41.626 42.059 -0.116 0.000 0.899 84 L HN 0.196 8.426 8.230 -0.000 0.000 0.433 85 I N -0.060 120.401 120.570 -0.182 0.000 2.226 85 I HA -0.327 3.843 4.170 0.001 0.000 0.245 85 I C 2.711 178.790 176.117 -0.063 0.000 1.100 85 I CA 1.405 62.618 61.300 -0.145 0.000 1.374 85 I CB -0.266 37.601 38.000 -0.221 0.000 1.057 85 I HN 0.239 8.449 8.210 -0.000 0.000 0.413 86 K N 1.354 121.720 120.400 -0.055 0.000 2.026 86 K HA -0.172 4.148 4.320 0.001 0.000 0.208 86 K C 2.182 178.798 176.600 0.027 0.000 1.048 86 K CA 1.380 57.666 56.287 -0.003 0.000 0.929 86 K CB -0.101 32.408 32.500 0.014 0.000 0.713 86 K HN 0.221 8.471 8.250 -0.000 0.000 0.439 87 L N 0.779 122.003 121.223 0.002 0.000 2.042 87 L HA -0.214 4.127 4.340 0.001 0.000 0.210 87 L C 2.586 179.568 176.870 0.185 0.000 1.076 87 L CA 1.289 56.161 54.840 0.055 0.000 0.749 87 L CB -0.429 41.575 42.059 -0.093 0.000 0.893 87 L HN 0.157 8.387 8.230 -0.000 0.000 0.432 88 K N 0.690 121.145 120.400 0.092 0.000 2.057 88 K HA -0.125 4.195 4.320 0.001 0.000 0.206 88 K C 1.962 178.600 176.600 0.064 0.000 1.050 88 K CA 1.448 57.786 56.287 0.084 0.000 0.935 88 K CB -0.445 32.079 32.500 0.041 0.000 0.715 88 K HN 0.157 8.407 8.250 -0.000 0.000 0.439 89 L N 0.445 121.696 121.223 0.046 0.000 2.127 89 L HA -0.198 4.142 4.340 0.001 0.000 0.211 89 L C 2.246 179.138 176.870 0.036 0.000 1.089 89 L CA 1.368 56.227 54.840 0.032 0.000 0.757 89 L CB -0.315 41.758 42.059 0.022 0.000 0.899 89 L HN 0.309 8.539 8.230 -0.000 0.000 0.434 90 Q N -0.550 119.296 119.800 0.076 0.000 2.472 90 Q HA 0.022 4.362 4.340 0.001 0.000 0.208 90 Q C 1.376 177.347 176.000 -0.050 0.000 0.958 90 Q CA 0.618 56.457 55.803 0.061 0.000 0.932 90 Q CB 0.338 29.191 28.738 0.191 0.000 1.007 90 Q HN 0.628 8.898 8.270 -0.000 0.000 0.508 91 G N -0.229 108.557 108.800 -0.022 0.000 2.159 91 G HA2 -0.262 3.698 3.960 0.001 0.000 0.227 91 G HA3 -0.262 3.698 3.960 0.001 0.000 0.227 91 G C -0.351 174.457 174.900 -0.152 0.000 0.986 91 G CA -0.476 44.566 45.100 -0.097 0.000 0.651 91 G HN 0.265 8.555 8.290 -0.000 0.000 0.523 92 Y N 1.178 121.472 120.300 -0.010 0.000 2.379 92 Y HA 0.443 4.993 4.550 -0.000 0.000 0.337 92 Y C 1.191 177.111 175.900 0.034 0.000 1.238 92 Y CA -0.087 58.017 58.100 0.006 0.000 1.405 92 Y CB 0.525 38.978 38.460 -0.011 0.000 1.310 92 Y HN 0.117 8.397 8.280 -0.000 0.000 0.569 93 Q N 2.215 122.142 119.800 0.213 0.000 2.299 93 Q HA 0.292 4.633 4.340 0.001 0.000 0.246 93 Q C -0.484 175.628 176.000 0.186 0.000 0.935 93 Q CA -0.371 55.526 55.803 0.156 0.000 0.887 93 Q CB 1.106 29.917 28.738 0.122 0.000 1.223 93 Q HN 0.618 8.888 8.270 -0.000 0.000 0.439 94 L N 4.047 125.345 121.223 0.124 0.000 2.439 94 L HA 0.257 4.598 4.340 0.001 0.000 0.269 94 L C -1.583 175.338 176.870 0.085 0.000 1.179 94 L CA -1.526 53.377 54.840 0.105 0.000 0.828 94 L CB 0.079 42.173 42.059 0.058 0.000 1.106 94 L HN 0.411 8.641 8.230 -0.000 0.000 0.467 95 P HA 0.110 4.530 4.420 -0.000 0.000 0.276 95 P C 0.145 177.428 177.300 -0.029 0.000 1.252 95 P CA -0.557 62.533 63.100 -0.016 0.000 0.802 95 P CB 1.193 32.824 31.700 -0.116 0.000 1.035 96 S N -0.130 115.545 115.700 -0.042 0.000 2.489 96 S HA 0.287 4.758 4.470 0.001 0.000 0.228 96 S C 0.787 175.358 174.600 -0.048 0.000 0.995 96 S CA 0.334 58.514 58.200 -0.034 0.000 0.934 96 S CB -0.326 62.856 63.200 -0.029 0.000 0.771 96 S HN 0.792 9.102 8.310 -0.000 0.000 0.522 97 A N 0.398 123.172 122.820 -0.075 0.000 2.587 97 A HA 0.683 5.003 4.320 0.001 0.000 0.293 97 A C -1.097 176.419 177.584 -0.112 0.000 1.087 97 A CA -0.874 51.114 52.037 -0.083 0.000 0.692 97 A CB 0.709 19.661 19.000 -0.079 0.000 1.291 97 A HN 0.334 8.484 8.150 -0.000 0.000 0.407 98 L N 2.058 123.218 121.223 -0.104 0.000 2.562 98 L HA 0.356 4.697 4.340 0.001 0.000 0.271 98 L C -2.148 174.635 176.870 -0.145 0.000 1.167 98 L CA -1.094 53.678 54.840 -0.114 0.000 0.917 98 L CB -0.139 41.863 42.059 -0.095 0.000 1.187 98 L HN 0.377 8.607 8.230 -0.000 0.000 0.482 99 P HA 0.104 4.524 4.420 -0.000 0.000 0.263 99 P C -2.080 175.136 177.300 -0.141 0.000 1.195 99 P CA -0.839 62.107 63.100 -0.256 0.000 0.762 99 P CB 0.215 31.663 31.700 -0.419 0.000 0.799 100 P HA -0.146 4.274 4.420 -0.000 0.000 0.217 100 P C 0.916 178.188 177.300 -0.046 0.000 1.148 100 P CA 0.844 63.900 63.100 -0.074 0.000 0.828 100 P CB 0.087 31.745 31.700 -0.069 0.000 0.783 103 K N 0.000 120.391 120.400 -0.015 0.000 2.780 103 K HA 0.000 4.320 4.320 0.001 0.000 0.191 103 K CA 0.000 56.275 56.287 -0.021 0.000 0.838 103 K CB 0.000 32.482 32.500 -0.030 0.000 1.064 103 K HN 0.000 8.250 8.250 -0.000 0.000 0.543