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 2e6j_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPKI HFNFELLDIG KVFTGSAHCY EAILYNKGSI DALFNMTPPT DATA SEQUENCE SALGACFVFS PKEGIIEPSG VQAIQISFSS IILGNFEEEF LVNVNGSPEP DATA SEQUENCE VKLTIRGCVI GP 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 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 S N 1.804 117.505 115.700 0.002 0.000 2.407 2 S HA -0.278 4.194 4.470 0.003 0.000 0.244 2 S C 0.302 174.903 174.600 0.002 0.000 1.077 2 S CA 1.763 59.964 58.200 0.002 0.000 1.159 2 S CB 0.170 63.371 63.200 0.002 0.000 1.045 2 S HN 0.175 8.486 8.310 0.002 0.000 0.438 3 S N -1.070 114.630 115.700 0.001 0.000 2.624 3 S HA -0.003 4.467 4.470 0.001 0.000 0.263 3 S C -0.354 174.246 174.600 0.000 0.000 1.287 3 S CA -0.257 57.943 58.200 0.000 0.000 0.990 3 S CB 0.711 63.911 63.200 -0.000 0.000 0.950 3 S HN -0.536 7.774 8.310 0.001 0.000 0.561 4 G N -0.508 108.292 108.800 -0.000 0.000 2.247 4 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.260 4 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.260 4 G C -0.479 174.421 174.900 0.000 0.000 0.852 4 G CA 0.061 45.160 45.100 -0.001 0.000 1.281 4 G HN -0.016 8.274 8.290 -0.000 0.000 0.378 5 S N 1.053 116.754 115.700 0.001 0.000 2.998 5 S HA -0.217 4.255 4.470 0.003 0.000 0.348 5 S C 0.135 174.736 174.600 0.002 0.000 1.210 5 S CA 0.981 59.183 58.200 0.002 0.000 1.118 5 S CB 0.267 63.468 63.200 0.002 0.000 0.832 5 S HN 0.055 8.366 8.310 0.001 0.000 0.516 6 S N 8.241 123.943 115.700 0.003 0.000 2.768 6 S HA 0.313 4.784 4.470 0.001 0.000 0.300 6 S C -0.117 174.486 174.600 0.006 0.000 1.122 6 S CA -0.814 57.387 58.200 0.003 0.000 0.995 6 S CB 1.861 65.062 63.200 0.002 0.000 1.195 6 S HN 0.310 8.622 8.310 0.004 0.000 0.547 7 G N -1.828 106.976 108.800 0.006 0.000 2.820 7 G HA2 0.383 4.351 3.960 0.014 0.000 0.291 7 G HA3 0.383 4.350 3.960 0.013 0.000 0.291 7 G C -2.014 172.895 174.900 0.014 0.000 1.323 7 G CA -1.691 43.416 45.100 0.012 0.000 1.055 7 G HN -0.016 8.275 8.290 0.003 0.000 0.520 8 P HA 0.187 4.617 4.420 0.017 0.000 0.272 8 P C -0.930 176.382 177.300 0.019 0.000 1.240 8 P CA -0.644 62.467 63.100 0.019 0.000 0.791 8 P CB 0.808 32.520 31.700 0.019 0.000 0.978 9 K N -2.181 118.228 120.400 0.016 0.000 2.186 9 K HA -0.058 4.277 4.320 0.026 0.000 0.202 9 K C -0.207 176.413 176.600 0.035 0.000 1.052 9 K CA 1.266 57.567 56.287 0.022 0.000 0.965 9 K CB -0.124 32.385 32.500 0.015 0.000 0.746 9 K HN 0.064 8.322 8.250 0.013 0.000 0.457 10 I N -4.269 116.294 120.570 -0.012 0.000 2.581 10 I HA 0.495 4.855 4.170 -0.061 -0.226 0.288 10 I C -0.337 175.753 176.117 -0.044 0.000 1.047 10 I CA -1.211 60.039 61.300 -0.082 0.000 1.374 10 I CB 0.525 38.398 38.000 -0.212 0.000 1.423 10 I HN -0.822 7.376 8.210 -0.020 0.000 0.549 11 H N -0.273 118.694 119.070 -0.171 0.000 2.974 11 H HA 0.339 4.812 4.556 -0.138 0.000 0.366 11 H C -1.751 173.483 175.328 -0.157 0.000 1.155 11 H CA -1.723 54.244 56.048 -0.136 0.000 1.186 11 H CB 2.820 32.551 29.762 -0.052 0.000 1.799 11 H HN 0.117 8.202 8.280 -0.325 0.000 0.541 12 F N 1.557 121.490 119.950 -0.028 0.000 2.418 12 F HA 0.185 4.754 4.527 -0.224 -0.176 0.341 12 F C 1.472 177.168 175.800 -0.173 0.000 1.120 12 F CA 0.118 58.023 58.000 -0.158 0.000 1.232 12 F CB 1.045 39.980 39.000 -0.109 0.000 1.175 12 F HN 0.200 8.607 8.300 0.179 0.000 0.569 13 N N 1.747 120.365 118.700 -0.137 0.000 2.322 13 N HA -0.369 4.338 4.740 -0.056 0.000 0.189 13 N C -0.875 174.583 175.510 -0.087 0.000 1.012 13 N CA 1.975 54.929 53.050 -0.159 0.000 0.880 13 N CB 0.226 38.592 38.487 -0.202 0.000 0.967 13 N HN 0.232 8.530 8.380 -0.136 0.000 0.439 14 F N -6.881 113.196 119.950 0.212 0.000 2.664 14 F HA 0.215 4.809 4.527 0.112 0.000 0.317 14 F C -1.929 173.952 175.800 0.135 0.000 1.108 14 F CA -3.662 54.417 58.000 0.132 0.000 0.957 14 F CB 1.172 40.217 39.000 0.075 0.000 1.365 14 F HN -1.016 6.857 8.300 -0.630 0.049 0.475 15 E N -0.043 120.389 120.200 0.386 0.000 2.045 15 E HA -0.087 4.421 4.350 0.263 0.000 0.190 15 E C -0.633 176.081 176.600 0.190 0.000 0.968 15 E CA 1.416 57.965 56.400 0.247 0.000 0.813 15 E CB 0.722 30.506 29.700 0.139 0.000 0.780 15 E HN 0.001 8.555 8.360 0.324 0.000 0.455 16 L N -2.639 118.631 121.223 0.078 0.000 2.346 16 L HA 0.619 5.092 4.340 -0.019 -0.144 0.274 16 L C -1.363 175.351 176.870 -0.260 0.000 1.007 16 L CA -1.690 53.120 54.840 -0.050 0.000 0.818 16 L CB 2.332 44.358 42.059 -0.055 0.000 1.284 16 L HN -0.708 7.567 8.230 0.074 0.000 0.424 17 L N 5.571 126.605 121.223 -0.315 0.000 2.316 17 L HA 0.458 4.364 4.340 -0.724 0.000 0.280 17 L C -2.210 174.468 176.870 -0.320 0.000 1.006 17 L CA -0.772 53.761 54.840 -0.510 0.000 0.836 17 L CB 2.528 44.269 42.059 -0.531 0.000 1.221 17 L HN 0.133 8.251 8.230 -0.186 0.000 0.418 18 D N 5.854 126.076 120.400 -0.298 0.000 2.274 18 D HA 0.301 4.986 4.640 -0.195 -0.162 0.239 18 D C 0.529 176.694 176.300 -0.224 0.000 1.104 18 D CA -1.272 52.599 54.000 -0.215 0.000 0.840 18 D CB 0.382 41.086 40.800 -0.160 0.000 1.100 18 D HN 0.138 8.308 8.370 -0.334 0.000 0.477 19 I N -3.369 117.074 120.570 -0.211 0.000 3.956 19 I HA 0.373 4.394 4.170 -0.249 0.000 0.333 19 I C 0.384 176.474 176.117 -0.045 0.000 1.302 19 I CA -0.454 60.727 61.300 -0.197 0.000 1.122 19 I CB -0.174 37.671 38.000 -0.259 0.000 1.013 19 I HN -0.272 7.830 8.210 -0.180 0.000 0.405 20 G N 1.437 110.199 108.800 -0.064 0.000 2.574 20 G HA2 -0.462 3.465 3.960 -0.054 0.000 0.282 20 G HA3 -0.462 3.485 3.960 -0.020 0.000 0.282 20 G C -1.706 173.191 174.900 -0.005 0.000 1.257 20 G CA 0.116 45.195 45.100 -0.036 0.000 0.956 20 G HN -0.382 7.783 8.290 -0.102 0.064 0.560 21 K N 2.106 122.514 120.400 0.014 0.000 2.185 21 K HA 0.468 5.002 4.320 0.042 -0.188 0.271 21 K C -0.061 176.567 176.600 0.045 0.000 1.013 21 K CA 0.199 56.508 56.287 0.038 0.000 0.943 21 K CB 1.015 33.540 32.500 0.041 0.000 0.998 21 K HN -0.063 8.193 8.250 0.009 0.000 0.468 22 V N -2.202 117.743 119.914 0.051 0.000 2.668 22 V HA 0.426 4.537 4.120 -0.014 0.000 0.304 22 V C -1.507 174.626 176.094 0.065 0.000 1.071 22 V CA -2.047 60.238 62.300 -0.026 0.000 0.894 22 V CB 3.123 34.760 31.823 -0.310 0.000 1.008 22 V HN 0.681 8.920 8.190 0.082 0.000 0.425 23 F N 6.434 126.343 119.950 -0.069 0.000 2.595 23 F HA 0.016 4.649 4.527 -0.011 -0.113 0.359 23 F C -0.063 175.730 175.800 -0.011 0.000 1.147 23 F CA 1.065 59.048 58.000 -0.027 0.000 1.341 23 F CB 0.811 39.796 39.000 -0.025 0.000 1.104 23 F HN 0.560 8.983 8.300 0.205 0.000 0.603 24 T N 3.152 117.365 114.554 -0.568 0.000 2.898 24 T HA -0.098 4.136 4.350 -0.193 0.000 0.301 24 T C 0.597 175.095 174.700 -0.336 0.000 1.049 24 T CA 1.392 63.259 62.100 -0.389 0.000 1.095 24 T CB 0.909 69.542 68.868 -0.392 0.000 0.976 24 T HN -0.258 7.357 8.240 -1.042 0.000 0.539 25 G N 6.062 114.748 108.800 -0.189 0.000 2.338 25 G HA2 -0.417 3.464 3.960 -0.132 0.000 0.296 25 G HA3 -0.417 3.466 3.960 -0.129 0.000 0.296 25 G C -1.099 173.766 174.900 -0.058 0.000 1.040 25 G CA 0.864 45.886 45.100 -0.130 0.000 1.004 25 G HN 0.040 8.225 8.290 -0.175 0.000 0.509 26 S N -1.317 114.362 115.700 -0.035 0.000 2.541 26 S HA 0.078 4.552 4.470 0.008 0.000 0.271 26 S C -1.893 172.690 174.600 -0.029 0.000 1.133 26 S CA -1.277 56.942 58.200 0.033 0.000 0.876 26 S CB 2.571 65.868 63.200 0.162 0.000 1.105 26 S HN -0.311 7.962 8.310 -0.063 0.000 0.470 27 A N 2.395 125.173 122.820 -0.070 0.000 2.363 27 A HA 0.169 4.213 4.320 -0.460 0.000 0.270 27 A C -0.339 177.220 177.584 -0.041 0.000 1.121 27 A CA -0.469 51.446 52.037 -0.205 0.000 0.800 27 A CB 0.759 19.657 19.000 -0.170 0.000 1.052 27 A HN 0.197 8.323 8.150 -0.040 0.000 0.493 28 H N 1.377 120.266 119.070 -0.302 0.000 2.466 28 H HA 0.329 4.652 4.556 -0.387 0.000 0.338 28 H C -0.958 173.979 175.328 -0.651 0.000 1.091 28 H CA -2.167 53.601 56.048 -0.467 0.000 1.207 28 H CB 2.126 31.654 29.762 -0.390 0.000 1.466 28 H HN 0.162 8.057 8.280 -0.642 0.000 0.493 29 C N 3.379 122.321 119.300 -0.596 0.000 2.255 29 C HA 0.444 4.714 4.460 -0.317 0.000 0.326 29 C C -1.463 173.216 174.990 -0.519 0.000 1.258 29 C CA -2.535 56.225 59.018 -0.431 0.000 1.676 29 C CB 0.355 27.980 27.740 -0.192 0.000 2.314 29 C HN 0.533 8.457 8.230 -0.510 0.000 0.509 30 Y N 4.712 125.044 120.300 0.052 0.000 2.609 30 Y HA 0.317 4.913 4.550 0.078 0.000 0.342 30 Y C -1.880 174.053 175.900 0.055 0.000 1.058 30 Y CA -1.791 56.349 58.100 0.067 0.000 1.055 30 Y CB 3.929 42.442 38.460 0.088 0.000 1.292 30 Y HN 0.489 8.704 8.280 -0.107 0.000 0.476 31 E N 0.555 120.925 120.200 0.284 0.000 2.429 31 E HA 0.942 5.578 4.350 0.163 -0.188 0.276 31 E C -1.896 174.864 176.600 0.267 0.000 0.953 31 E CA -2.544 53.981 56.400 0.207 0.000 0.787 31 E CB 4.001 33.795 29.700 0.156 0.000 1.307 31 E HN 0.174 8.737 8.360 0.337 0.000 0.458 32 A N 2.851 125.799 122.820 0.213 0.000 2.485 32 A HA 0.250 4.673 4.320 0.172 0.000 0.285 32 A C -2.088 175.586 177.584 0.150 0.000 1.045 32 A CA -0.158 51.998 52.037 0.197 0.000 0.792 32 A CB 2.660 21.777 19.000 0.194 0.000 1.307 32 A HN 0.225 8.478 8.150 0.171 0.000 0.406 33 I N 2.729 123.308 120.570 0.015 0.000 2.472 33 I HA 0.149 4.421 4.170 -0.104 -0.165 0.290 33 I C -1.109 174.936 176.117 -0.119 0.000 1.016 33 I CA -2.842 58.407 61.300 -0.084 0.000 1.348 33 I CB 0.155 38.073 38.000 -0.135 0.000 1.417 33 I HN 0.013 8.179 8.210 -0.073 0.000 0.521 34 L N 6.386 127.407 121.223 -0.337 0.000 2.342 34 L HA 0.403 4.592 4.340 -0.500 -0.149 0.276 34 L C -1.602 174.955 176.870 -0.521 0.000 0.997 34 L CA -1.007 53.526 54.840 -0.512 0.000 0.838 34 L CB 3.003 44.630 42.059 -0.720 0.000 1.224 34 L HN 0.092 7.994 8.230 -0.364 0.110 0.416 35 Y N 5.766 125.710 120.300 -0.594 0.000 2.336 35 Y HA 0.139 4.674 4.550 -0.301 -0.165 0.335 35 Y C -0.606 175.098 175.900 -0.327 0.000 1.046 35 Y CA -0.825 57.009 58.100 -0.443 0.000 1.198 35 Y CB 0.820 38.998 38.460 -0.470 0.000 1.182 35 Y HN 0.507 8.599 8.280 -0.313 0.000 0.502 36 N N 3.765 122.407 118.700 -0.096 0.000 2.437 36 N HA 0.066 4.760 4.740 -0.076 0.000 0.243 36 N C -0.479 175.044 175.510 0.022 0.000 1.041 36 N CA -1.152 51.862 53.050 -0.061 0.000 0.940 36 N CB 0.345 38.778 38.487 -0.089 0.000 1.133 36 N HN -0.176 8.129 8.380 -0.125 0.000 0.506 37 K N 5.526 125.961 120.400 0.058 0.000 2.745 37 K HA 0.084 4.445 4.320 0.069 0.000 0.223 37 K C -0.906 175.713 176.600 0.032 0.000 1.057 37 K CA -1.376 54.950 56.287 0.065 0.000 1.217 37 K CB -0.432 32.120 32.500 0.086 0.000 0.993 37 K HN -0.487 7.701 8.250 0.060 0.098 0.478 38 G N -1.914 106.898 108.800 0.019 0.000 2.389 38 G HA2 0.208 4.177 3.960 0.014 0.000 0.328 38 G HA3 0.208 4.175 3.960 0.011 0.000 0.328 38 G C -0.418 174.488 174.900 0.011 0.000 1.133 38 G CA -1.662 43.446 45.100 0.013 0.000 0.891 38 G HN -0.584 7.715 8.290 0.013 -0.001 0.485 39 S N -0.231 115.475 115.700 0.010 0.000 2.383 39 S HA -0.212 4.264 4.470 0.009 0.000 0.227 39 S C -0.360 174.245 174.600 0.008 0.000 1.026 39 S CA 2.094 60.299 58.200 0.009 0.000 0.981 39 S CB -0.009 63.196 63.200 0.008 0.000 0.818 39 S HN 0.354 8.670 8.310 0.010 0.000 0.472 40 I N -4.606 115.969 120.570 0.009 0.000 3.436 40 I HA 0.277 4.452 4.170 0.008 0.000 0.300 40 I C -1.874 174.250 176.117 0.012 0.000 1.131 40 I CA -3.146 58.160 61.300 0.009 0.000 1.001 40 I CB 1.990 39.996 38.000 0.009 0.000 1.305 40 I HN -0.811 7.405 8.210 0.010 0.000 0.494 41 D N 0.024 120.433 120.400 0.014 0.000 2.629 41 D HA -0.299 4.353 4.640 0.021 0.000 0.228 41 D C -0.487 175.831 176.300 0.030 0.000 1.127 41 D CA 1.980 55.993 54.000 0.022 0.000 0.855 41 D CB 0.055 40.870 40.800 0.024 0.000 1.180 41 D HN -0.076 8.302 8.370 0.012 0.000 0.484 42 A N 3.214 126.061 122.820 0.045 0.000 2.311 42 A HA 0.375 4.724 4.320 0.047 0.000 0.306 42 A C -1.671 175.989 177.584 0.126 0.000 1.189 42 A CA -1.223 50.851 52.037 0.061 0.000 0.791 42 A CB 2.345 21.366 19.000 0.034 0.000 1.172 42 A HN -0.077 8.101 8.150 0.047 0.000 0.481 43 L N 5.707 126.990 121.223 0.100 0.000 2.360 43 L HA 0.201 4.744 4.340 0.111 -0.137 0.276 43 L C -0.561 176.402 176.870 0.156 0.000 1.121 43 L CA 0.189 55.087 54.840 0.097 0.000 0.845 43 L CB 0.313 42.385 42.059 0.021 0.000 1.143 43 L HN 0.546 8.815 8.230 0.065 0.000 0.452 44 F N 1.840 121.778 119.950 -0.019 0.000 2.611 44 F HA 0.942 5.617 4.527 -0.020 -0.160 0.324 44 F C -2.111 173.687 175.800 -0.003 0.000 1.061 44 F CA -3.082 54.906 58.000 -0.020 0.000 0.954 44 F CB 4.100 43.074 39.000 -0.043 0.000 1.301 44 F HN -0.400 7.909 8.300 0.015 0.000 0.482 45 N N -0.389 118.302 118.700 -0.016 0.000 2.446 45 N HA 0.170 4.739 4.740 -0.286 0.000 0.272 45 N C -2.074 173.475 175.510 0.065 0.000 1.127 45 N CA -0.032 52.957 53.050 -0.100 0.000 0.896 45 N CB 3.676 42.106 38.487 -0.096 0.000 1.658 45 N HN -0.046 8.444 8.380 0.183 0.000 0.483 46 M N 2.660 122.301 119.600 0.069 0.000 2.264 46 M HA 0.410 5.087 4.480 0.097 -0.139 0.352 46 M C 0.589 176.927 176.300 0.063 0.000 1.173 46 M CA -1.310 54.044 55.300 0.089 0.000 1.075 46 M CB 1.105 33.775 32.600 0.117 0.000 1.621 46 M HN -0.090 8.213 8.290 0.023 0.000 0.457 47 T N 7.342 121.932 114.554 0.060 0.000 2.829 47 T HA 0.508 4.890 4.350 0.053 0.000 0.282 47 T C -1.340 173.416 174.700 0.094 0.000 0.990 47 T CA -2.457 59.679 62.100 0.060 0.000 1.028 47 T CB 0.362 69.254 68.868 0.041 0.000 0.951 47 T HN 0.162 8.435 8.240 0.055 0.000 0.460 48 P HA 0.303 4.839 4.420 0.194 0.000 0.271 48 P C -1.774 175.578 177.300 0.086 0.000 1.216 48 P CA -1.334 61.842 63.100 0.127 0.000 0.776 48 P CB -0.662 31.096 31.700 0.097 0.000 0.881 49 P HA 0.114 4.474 4.420 -0.099 0.000 0.275 49 P C 0.033 177.328 177.300 -0.008 0.000 1.270 49 P CA -0.327 62.760 63.100 -0.021 0.000 0.791 49 P CB 1.140 32.809 31.700 -0.053 0.000 1.089 50 T N -5.126 109.401 114.554 -0.045 0.000 2.999 50 T HA 0.095 4.444 4.350 -0.003 0.000 0.247 50 T C 1.116 175.808 174.700 -0.015 0.000 1.012 50 T CA -0.073 62.014 62.100 -0.022 0.000 1.048 50 T CB 0.806 69.655 68.868 -0.031 0.000 1.020 50 T HN 0.218 8.402 8.240 -0.093 0.000 0.478 51 S N 2.820 118.500 115.700 -0.034 0.000 2.634 51 S HA 0.069 4.534 4.470 -0.008 0.000 0.261 51 S C 0.739 175.346 174.600 0.011 0.000 1.271 51 S CA -0.402 57.788 58.200 -0.017 0.000 0.985 51 S CB 1.421 64.600 63.200 -0.035 0.000 0.968 51 S HN -0.219 8.050 8.310 -0.068 0.000 0.568 52 A N 2.260 125.092 122.820 0.020 0.000 1.855 52 A HA -0.133 4.214 4.320 0.047 0.000 0.213 52 A C 1.561 179.179 177.584 0.056 0.000 1.195 52 A CA 2.443 54.503 52.037 0.039 0.000 0.610 52 A CB -0.389 18.631 19.000 0.033 0.000 0.837 52 A HN 0.622 8.781 8.150 0.015 0.000 0.444 53 L N -3.208 118.025 121.223 0.016 0.000 2.261 53 L HA -0.188 4.163 4.340 0.019 0.000 0.216 53 L C 2.341 179.239 176.870 0.046 0.000 1.114 53 L CA 2.226 57.034 54.840 -0.053 0.000 0.777 53 L CB -1.222 40.681 42.059 -0.261 0.000 0.910 53 L HN 0.454 8.689 8.230 0.009 0.000 0.440 54 G N -2.737 106.092 108.800 0.050 0.000 2.396 54 G HA2 -0.183 3.796 3.960 0.032 0.000 0.214 54 G HA3 -0.183 3.731 3.960 -0.077 0.000 0.214 54 G C 0.691 175.815 174.900 0.372 0.000 1.166 54 G CA 1.056 46.214 45.100 0.097 0.000 0.793 54 G HN -0.416 7.875 8.290 0.009 0.004 0.533 55 A N 2.221 125.187 122.820 0.243 0.000 1.883 55 A HA -0.303 4.180 4.320 0.271 0.000 0.217 55 A C 0.814 178.577 177.584 0.298 0.000 1.186 55 A CA 2.612 54.797 52.037 0.248 0.000 0.624 55 A CB -0.715 18.370 19.000 0.143 0.000 0.822 55 A HN -0.721 7.518 8.150 0.148 0.000 0.444 56 C N -4.124 115.338 119.300 0.272 0.000 2.382 56 C HA -0.340 4.186 4.460 0.110 0.000 0.274 56 C C 0.979 176.103 174.990 0.224 0.000 1.180 56 C CA 3.987 63.132 59.018 0.211 0.000 1.799 56 C CB -0.344 27.550 27.740 0.257 0.000 2.094 56 C HN -0.716 7.659 8.230 0.240 0.000 0.468 57 F N -2.481 117.625 119.950 0.259 0.000 2.563 57 F HA -0.062 4.782 4.527 0.160 -0.221 0.363 57 F C 0.207 176.064 175.800 0.094 0.000 1.123 57 F CA 2.013 60.111 58.000 0.164 0.000 1.307 57 F CB 0.494 39.618 39.000 0.207 0.000 1.115 57 F HN -0.842 7.937 8.300 0.815 0.010 0.592 58 V N 3.487 123.430 119.914 0.048 0.000 2.357 58 V HA 0.163 4.392 4.120 0.182 0.000 0.281 58 V C -1.418 174.621 176.094 -0.093 0.000 1.015 58 V CA -0.528 61.800 62.300 0.045 0.000 0.827 58 V CB 1.333 33.161 31.823 0.008 0.000 1.018 58 V HN 0.745 8.775 8.190 -0.091 0.105 0.432 59 F N 8.257 128.234 119.950 0.044 0.000 2.404 59 F HA 0.601 5.341 4.527 0.039 -0.189 0.339 59 F C 0.176 176.019 175.800 0.071 0.000 1.105 59 F CA -0.459 57.560 58.000 0.033 0.000 1.087 59 F CB 2.235 41.220 39.000 -0.025 0.000 1.143 59 F HN 0.363 8.940 8.300 0.461 0.000 0.491 60 S N 1.094 116.938 115.700 0.240 0.000 2.570 60 S HA 0.369 5.051 4.470 0.195 -0.095 0.270 60 S C -2.634 172.094 174.600 0.214 0.000 1.149 60 S CA -1.562 56.751 58.200 0.189 0.000 0.837 60 S CB 2.998 66.264 63.200 0.109 0.000 1.124 60 S HN 0.081 8.524 8.310 0.223 0.000 0.465 61 P HA 0.124 4.610 4.420 0.110 0.000 0.271 61 P C -0.685 176.693 177.300 0.130 0.000 1.216 61 P CA -0.253 62.938 63.100 0.150 0.000 0.776 61 P CB 0.670 32.448 31.700 0.131 0.000 0.881 62 K N -3.079 117.364 120.400 0.072 0.000 2.362 62 K HA -0.380 3.999 4.320 0.097 0.000 0.202 62 K C -0.370 176.188 176.600 -0.071 0.000 1.045 62 K CA 2.002 58.314 56.287 0.042 0.000 0.936 62 K CB 0.037 32.555 32.500 0.030 0.000 0.747 62 K HN 0.235 8.524 8.250 0.065 0.000 0.467 63 E N -4.699 115.393 120.200 -0.179 0.000 2.398 63 E HA 0.159 4.046 4.350 -0.772 0.000 0.280 63 E C -1.641 174.651 176.600 -0.514 0.000 1.122 63 E CA -0.764 55.356 56.400 -0.466 0.000 0.873 63 E CB 2.508 32.038 29.700 -0.283 0.000 1.294 63 E HN -0.694 7.538 8.360 -0.096 0.071 0.435 64 G N -1.248 107.065 108.800 -0.811 0.000 2.512 64 G HA2 0.126 3.984 3.960 -0.171 0.000 0.181 64 G HA3 0.126 4.028 3.960 -0.097 0.000 0.181 64 G C -2.561 172.256 174.900 -0.139 0.000 1.173 64 G CA 0.913 45.816 45.100 -0.327 0.000 0.988 64 G HN -0.095 7.529 8.290 -1.109 0.000 0.485 65 I N -0.718 120.029 120.570 0.294 0.000 2.722 65 I HA 0.428 4.999 4.170 0.402 -0.159 0.292 65 I C -1.200 175.078 176.117 0.268 0.000 1.267 65 I CA -0.647 60.839 61.300 0.309 0.000 1.036 65 I CB 4.215 42.285 38.000 0.117 0.000 1.281 65 I HN 0.148 8.559 8.210 0.336 0.000 0.423 66 I N 5.606 126.269 120.570 0.155 0.000 2.307 66 I HA 0.300 4.441 4.170 -0.049 0.000 0.289 66 I C -0.201 175.900 176.117 -0.026 0.000 1.021 66 I CA -1.199 60.078 61.300 -0.038 0.000 1.224 66 I CB 0.669 38.535 38.000 -0.223 0.000 1.376 66 I HN 0.268 8.605 8.210 0.211 0.000 0.470 67 E N 6.821 127.006 120.200 -0.026 0.000 2.459 67 E HA 0.004 4.353 4.350 -0.002 0.000 0.264 67 E C -1.249 175.334 176.600 -0.028 0.000 1.055 67 E CA -1.459 54.930 56.400 -0.019 0.000 0.957 67 E CB -0.718 28.969 29.700 -0.021 0.000 0.952 67 E HN 0.240 8.583 8.360 -0.028 0.000 0.448 68 P HA -0.052 4.430 4.420 -0.006 -0.065 0.271 68 P C -0.524 176.774 177.300 -0.003 0.000 1.216 68 P CA 0.222 63.319 63.100 -0.005 0.000 0.776 68 P CB 0.475 32.176 31.700 0.002 0.000 0.881 69 S N -0.814 114.891 115.700 0.009 0.000 3.682 69 S HA -0.368 4.129 4.470 0.044 0.000 0.354 69 S C -0.975 173.632 174.600 0.013 0.000 1.034 69 S CA 1.516 59.730 58.200 0.024 0.000 1.084 69 S CB -0.884 62.328 63.200 0.020 0.000 0.903 69 S HN 0.152 8.469 8.310 0.013 0.000 0.470 70 G N -3.571 105.219 108.800 -0.016 0.000 2.976 70 G HA2 0.469 4.400 3.960 -0.047 0.000 0.276 70 G HA3 0.469 4.379 3.960 -0.082 0.000 0.276 70 G C -2.730 172.054 174.900 -0.194 0.000 1.207 70 G CA -0.204 44.852 45.100 -0.073 0.000 0.803 70 G HN -0.622 7.651 8.290 -0.019 0.005 0.572 71 V N -7.143 112.591 119.914 -0.301 0.000 3.181 71 V HA 0.631 4.559 4.120 -0.592 -0.164 0.307 71 V C -2.274 173.599 176.094 -0.368 0.000 1.310 71 V CA -2.761 59.224 62.300 -0.524 0.000 1.067 71 V CB 3.598 34.917 31.823 -0.840 0.000 1.081 71 V HN 0.093 8.151 8.190 -0.220 0.000 0.453 72 Q N -1.977 117.583 119.800 -0.399 0.000 2.331 72 Q HA 0.229 4.445 4.340 -0.206 0.000 0.249 72 Q C -2.013 173.857 176.000 -0.217 0.000 0.913 72 Q CA -0.572 55.060 55.803 -0.285 0.000 0.874 72 Q CB 3.335 31.849 28.738 -0.372 0.000 1.384 72 Q HN -0.309 7.659 8.270 -0.504 0.000 0.427 73 A N 6.766 129.515 122.820 -0.120 0.000 2.440 73 A HA 0.017 4.308 4.320 -0.048 0.000 0.251 73 A C -1.034 176.563 177.584 0.022 0.000 1.089 73 A CA 0.005 52.017 52.037 -0.043 0.000 0.779 73 A CB 0.638 19.627 19.000 -0.018 0.000 1.022 73 A HN 0.481 8.567 8.150 -0.107 0.000 0.492 74 I N 2.655 123.277 120.570 0.086 0.000 2.382 74 I HA 0.138 4.547 4.170 0.159 -0.144 0.286 74 I C -0.614 175.587 176.117 0.139 0.000 1.002 74 I CA -2.141 59.257 61.300 0.164 0.000 1.135 74 I CB 0.843 39.022 38.000 0.298 0.000 1.288 74 I HN -0.042 8.129 8.210 0.089 0.092 0.448 75 Q N 6.985 126.850 119.800 0.107 0.000 2.307 75 Q HA 0.138 4.508 4.340 0.050 0.000 0.259 75 Q C -0.991 174.995 176.000 -0.023 0.000 0.998 75 Q CA -0.799 55.033 55.803 0.049 0.000 0.923 75 Q CB 0.098 28.858 28.738 0.036 0.000 1.196 75 Q HN 0.219 8.562 8.270 0.122 0.000 0.416 76 I N 6.121 126.649 120.570 -0.069 0.000 2.433 76 I HA 0.311 4.348 4.170 -0.513 -0.174 0.292 76 I C -1.448 174.587 176.117 -0.137 0.000 1.001 76 I CA -0.988 60.153 61.300 -0.266 0.000 1.119 76 I CB 2.931 40.769 38.000 -0.269 0.000 1.289 76 I HN 0.191 8.406 8.210 0.008 0.000 0.438 77 S N 5.349 120.933 115.700 -0.194 0.000 2.672 77 S HA 0.635 5.210 4.470 -0.166 -0.205 0.291 77 S C -1.652 172.837 174.600 -0.185 0.000 1.145 77 S CA -1.758 56.345 58.200 -0.163 0.000 1.013 77 S CB 2.450 65.557 63.200 -0.155 0.000 1.017 77 S HN -0.031 8.096 8.310 -0.305 0.000 0.487 78 F N 8.405 128.052 119.950 -0.506 0.000 2.520 78 F HA 0.495 4.462 4.527 -0.933 0.000 0.322 78 F C -2.702 172.398 175.800 -1.167 0.000 1.103 78 F CA -2.237 55.217 58.000 -0.910 0.000 0.926 78 F CB 4.095 42.438 39.000 -1.095 0.000 1.154 78 F HN -0.432 7.744 8.300 -0.207 0.000 0.453 79 S N 5.391 120.341 115.700 -1.251 0.000 2.616 79 S HA 0.218 3.843 4.470 -1.587 -0.107 0.276 79 S C -2.078 172.100 174.600 -0.703 0.000 1.159 79 S CA -0.291 57.224 58.200 -1.142 0.000 1.000 79 S CB 1.620 64.442 63.200 -0.631 0.000 1.117 79 S HN 0.107 8.046 8.310 -0.619 0.000 0.464 80 S N 2.603 117.918 115.700 -0.640 0.000 2.565 80 S HA 0.346 4.697 4.470 -0.198 0.000 0.269 80 S C -0.051 174.440 174.600 -0.181 0.000 1.153 80 S CA -1.303 56.730 58.200 -0.278 0.000 0.835 80 S CB 1.754 64.890 63.200 -0.107 0.000 1.122 80 S HN -0.107 7.762 8.310 -0.735 0.000 0.462 81 I N -1.619 118.890 120.570 -0.101 0.000 3.783 81 I HA 0.402 4.504 4.170 -0.113 0.000 0.310 81 I C -0.378 175.717 176.117 -0.037 0.000 1.274 81 I CA -0.936 60.314 61.300 -0.083 0.000 1.294 81 I CB 0.964 38.920 38.000 -0.074 0.000 1.051 81 I HN 0.487 8.650 8.210 -0.079 0.000 0.435 82 I N 2.228 122.798 120.570 0.001 0.000 2.671 82 I HA -0.345 3.841 4.170 0.028 0.000 0.285 82 I C -0.563 175.607 176.117 0.089 0.000 1.148 82 I CA 0.940 62.267 61.300 0.044 0.000 1.386 82 I CB -0.697 37.340 38.000 0.062 0.000 1.406 82 I HN -0.806 7.361 8.210 -0.007 0.039 0.540 83 L N 6.258 127.520 121.223 0.065 0.000 2.479 83 L HA -0.085 4.422 4.340 0.100 -0.107 0.248 83 L C 0.718 177.666 176.870 0.130 0.000 1.205 83 L CA 0.054 54.945 54.840 0.084 0.000 0.817 83 L CB 0.462 42.542 42.059 0.034 0.000 1.162 83 L HN -0.140 8.112 8.230 0.036 0.000 0.486 84 G N -0.748 108.131 108.800 0.130 0.000 2.690 84 G HA2 -0.319 3.695 3.960 0.090 0.000 0.686 84 G HA3 -0.319 3.712 3.960 0.117 0.000 0.686 84 G C -1.344 173.669 174.900 0.188 0.000 1.277 84 G CA -0.836 44.341 45.100 0.128 0.000 0.799 84 G HN 0.511 8.868 8.290 0.111 0.000 0.613 85 N N 0.328 119.092 118.700 0.108 0.000 2.381 85 N HA -0.003 4.843 4.740 -0.032 -0.125 0.241 85 N C -0.707 174.893 175.510 0.150 0.000 1.279 85 N CA 0.149 53.221 53.050 0.037 0.000 0.896 85 N CB 0.558 39.026 38.487 -0.032 0.000 1.118 85 N HN -0.020 8.404 8.380 0.073 0.000 0.438 86 F N -4.863 115.129 119.950 0.071 0.000 2.628 86 F HA 0.310 4.859 4.527 0.035 0.000 0.309 86 F C -2.570 173.232 175.800 0.003 0.000 1.108 86 F CA -1.157 56.874 58.000 0.052 0.000 0.971 86 F CB 2.146 41.209 39.000 0.104 0.000 1.279 86 F HN -0.173 7.833 8.300 -0.490 0.000 0.441 87 E N 4.132 124.441 120.200 0.182 0.000 2.216 87 E HA 0.294 4.641 4.350 -0.005 0.000 0.260 87 E C -0.959 175.653 176.600 0.020 0.000 0.880 87 E CA -0.678 55.750 56.400 0.046 0.000 0.765 87 E CB 2.151 31.836 29.700 -0.025 0.000 1.174 87 E HN 0.067 8.546 8.360 0.198 0.000 0.417 88 E N 4.440 124.603 120.200 -0.063 0.000 2.378 88 E HA 0.468 4.677 4.350 -0.236 0.000 0.265 88 E C -1.995 174.364 176.600 -0.400 0.000 0.932 88 E CA -1.429 54.799 56.400 -0.288 0.000 0.795 88 E CB 4.399 33.811 29.700 -0.481 0.000 1.296 88 E HN -0.311 8.030 8.360 -0.032 0.000 0.438 89 E N -0.530 119.322 120.200 -0.579 0.000 2.278 89 E HA 0.591 4.914 4.350 -0.313 -0.161 0.272 89 E C -1.143 175.081 176.600 -0.627 0.000 0.890 89 E CA -0.614 55.518 56.400 -0.447 0.000 0.770 89 E CB 2.844 32.413 29.700 -0.218 0.000 1.212 89 E HN 0.203 8.186 8.360 -0.628 0.000 0.415 90 F N 3.112 122.949 119.950 -0.188 0.000 2.492 90 F HA 0.262 4.667 4.527 -0.204 0.000 0.327 90 F C -1.337 174.377 175.800 -0.143 0.000 1.079 90 F CA -0.824 57.030 58.000 -0.243 0.000 0.967 90 F CB 2.757 41.438 39.000 -0.531 0.000 1.169 90 F HN 0.686 8.968 8.300 -0.031 0.000 0.472 91 L N -1.683 119.584 121.223 0.072 0.000 2.333 91 L HA 0.426 4.823 4.340 0.094 0.000 0.263 91 L C -1.585 175.338 176.870 0.087 0.000 1.014 91 L CA -1.285 53.598 54.840 0.072 0.000 0.820 91 L CB 3.978 46.059 42.059 0.037 0.000 1.352 91 L HN 0.588 8.860 8.230 0.069 0.000 0.421 92 V N 1.133 121.112 119.914 0.107 0.000 2.376 92 V HA 0.423 4.803 4.120 0.124 -0.186 0.287 92 V C -1.054 175.096 176.094 0.092 0.000 1.015 92 V CA -2.832 59.541 62.300 0.122 0.000 0.834 92 V CB 0.487 32.400 31.823 0.150 0.000 1.001 92 V HN 0.135 8.457 8.190 0.105 -0.070 0.428 93 N N 7.586 126.331 118.700 0.075 0.000 2.475 93 N HA -0.087 4.680 4.740 0.044 0.000 0.267 93 N C -1.644 173.903 175.510 0.061 0.000 1.169 93 N CA 0.642 53.722 53.050 0.051 0.000 0.947 93 N CB 0.463 38.966 38.487 0.027 0.000 1.061 93 N HN 0.568 8.914 8.380 0.073 0.077 0.466 94 V N 1.922 121.867 119.914 0.052 0.000 2.531 94 V HA 0.201 4.547 4.120 0.072 -0.182 0.301 94 V C -0.585 175.530 176.094 0.034 0.000 1.034 94 V CA -1.279 61.055 62.300 0.055 0.000 0.865 94 V CB 2.992 34.849 31.823 0.056 0.000 0.995 94 V HN 0.253 8.468 8.190 0.042 0.000 0.424 95 N N 6.876 125.593 118.700 0.029 0.000 2.434 95 N HA -0.192 4.556 4.740 0.014 0.000 0.268 95 N C 0.961 176.482 175.510 0.018 0.000 1.256 95 N CA 1.420 54.480 53.050 0.018 0.000 0.914 95 N CB 0.275 38.770 38.487 0.013 0.000 1.088 95 N HN -0.140 8.261 8.380 0.036 0.000 0.478 96 G N 5.902 114.710 108.800 0.014 0.000 3.400 96 G HA2 -0.363 3.603 3.960 0.010 0.000 0.209 96 G HA3 -0.363 3.604 3.960 0.013 0.000 0.209 96 G C -0.580 174.329 174.900 0.014 0.000 1.411 96 G CA -0.142 44.966 45.100 0.013 0.000 0.917 96 G HN 0.392 8.690 8.290 0.013 0.000 0.570 97 S N 4.117 119.827 115.700 0.017 0.000 2.593 97 S HA -0.099 4.380 4.470 0.015 0.000 0.303 97 S C 0.218 174.828 174.600 0.016 0.000 1.267 97 S CA 0.405 58.615 58.200 0.017 0.000 1.047 97 S CB 0.026 63.239 63.200 0.021 0.000 0.777 97 S HN -0.387 7.877 8.310 0.020 0.058 0.498 98 P HA 0.002 4.429 4.420 0.011 0.000 0.216 98 P C -0.732 176.576 177.300 0.014 0.000 1.153 98 P CA 1.351 64.458 63.100 0.012 0.000 0.844 98 P CB 0.626 32.332 31.700 0.010 0.000 0.787 99 E N -2.079 118.132 120.200 0.018 0.000 2.293 99 E HA 0.348 4.709 4.350 0.020 0.000 0.270 99 E C -2.418 174.199 176.600 0.029 0.000 0.879 99 E CA -3.489 52.924 56.400 0.021 0.000 0.756 99 E CB 2.611 32.323 29.700 0.020 0.000 1.208 99 E HN -0.187 8.183 8.360 0.018 0.000 0.428 100 P HA 0.080 4.604 4.420 0.047 -0.076 0.275 100 P C -0.965 176.372 177.300 0.062 0.000 1.270 100 P CA -0.611 62.518 63.100 0.048 0.000 0.791 100 P CB 1.164 32.894 31.700 0.050 0.000 1.089 101 V N 0.503 120.466 119.914 0.082 0.000 2.267 101 V HA -0.006 4.179 4.120 0.107 0.000 0.254 101 V C -0.579 175.630 176.094 0.191 0.000 1.144 101 V CA -0.736 61.639 62.300 0.125 0.000 0.992 101 V CB -0.768 31.106 31.823 0.084 0.000 1.199 101 V HN -0.171 8.067 8.190 0.081 0.000 0.493 102 K N 8.236 128.717 120.400 0.135 0.000 2.448 102 K HA -0.035 4.523 4.320 0.095 -0.182 0.278 102 K C -0.870 175.817 176.600 0.145 0.000 1.009 102 K CA 0.463 56.816 56.287 0.110 0.000 0.995 102 K CB 0.730 33.267 32.500 0.060 0.000 0.917 102 K HN -0.244 8.069 8.250 0.105 0.000 0.481 103 L N 8.507 129.796 121.223 0.109 0.000 2.441 103 L HA 0.369 4.763 4.340 0.090 0.000 0.270 103 L C -2.087 174.821 176.870 0.063 0.000 0.973 103 L CA -0.417 54.468 54.840 0.074 0.000 0.842 103 L CB 3.863 45.891 42.059 -0.051 0.000 1.239 103 L HN 0.850 9.133 8.230 0.089 0.000 0.406 104 T N 9.579 124.151 114.554 0.029 0.000 2.767 104 T HA 0.389 4.861 4.350 -0.032 -0.141 0.288 104 T C -1.006 173.686 174.700 -0.013 0.000 0.963 104 T CA -0.211 61.883 62.100 -0.009 0.000 1.019 104 T CB 0.605 69.455 68.868 -0.029 0.000 0.923 104 T HN 0.256 8.518 8.240 0.036 0.000 0.468 105 I N 6.776 127.340 120.570 -0.009 0.000 2.418 105 I HA 0.399 4.675 4.170 -0.070 -0.147 0.287 105 I C -1.971 174.100 176.117 -0.076 0.000 1.008 105 I CA -1.073 60.210 61.300 -0.028 0.000 1.104 105 I CB 2.623 40.651 38.000 0.047 0.000 1.264 105 I HN -0.250 7.946 8.210 -0.025 0.000 0.438 106 R N 6.227 126.646 120.500 -0.135 0.000 2.460 106 R HA 0.685 4.861 4.340 -0.274 0.000 0.303 106 R C -1.500 174.622 176.300 -0.298 0.000 0.968 106 R CA -2.036 53.928 56.100 -0.226 0.000 0.889 106 R CB 2.458 32.651 30.300 -0.178 0.000 1.123 106 R HN -0.245 7.944 8.270 -0.135 0.000 0.455 107 G N 1.473 109.905 108.800 -0.614 0.000 2.660 107 G HA2 0.772 4.695 3.960 -0.237 0.000 0.290 107 G HA3 0.772 4.506 3.960 -0.377 0.000 0.290 107 G C -3.140 171.389 174.900 -0.620 0.000 1.432 107 G CA 0.081 44.870 45.100 -0.517 0.000 0.807 107 G HN -0.299 7.463 8.290 -0.880 0.000 0.485 108 C N -0.441 118.761 119.300 -0.162 0.000 2.481 108 C HA 0.271 4.700 4.460 -0.051 0.000 0.324 108 C C -1.524 173.571 174.990 0.174 0.000 1.170 108 C CA -0.689 58.321 59.018 -0.013 0.000 1.361 108 C CB 3.167 30.893 27.740 -0.024 0.000 1.977 108 C HN 0.116 8.332 8.230 -0.024 0.000 0.459 109 V N 6.743 126.822 119.914 0.274 0.000 2.370 109 V HA 0.683 5.117 4.120 0.189 -0.200 0.283 109 V C -0.966 175.196 176.094 0.114 0.000 1.023 109 V CA -0.672 61.765 62.300 0.229 0.000 0.857 109 V CB 0.661 32.664 31.823 0.301 0.000 0.985 109 V HN -0.188 8.184 8.190 0.303 0.000 0.443 110 I N 1.989 122.595 120.570 0.061 0.000 3.108 110 I HA 0.693 4.880 4.170 0.029 0.000 0.312 110 I C -1.973 174.102 176.117 -0.071 0.000 1.095 110 I CA -2.302 59.017 61.300 0.031 0.000 1.000 110 I CB 3.576 41.621 38.000 0.075 0.000 1.229 110 I HN 0.197 8.447 8.210 0.066 0.000 0.454 111 G N -2.236 106.522 108.800 -0.069 0.000 2.708 111 G HA2 0.394 4.066 3.960 -0.482 0.000 0.289 111 G HA3 0.394 4.214 3.960 -0.234 0.000 0.289 111 G C -2.844 172.058 174.900 0.004 0.000 1.416 111 G CA -1.856 43.128 45.100 -0.193 0.000 0.829 111 G HN -0.109 8.175 8.290 -0.009 0.000 0.480 112 P HA 0.000 4.517 4.420 0.162 0.000 0.216 112 P CA 0.000 63.172 63.100 0.120 0.000 0.800 112 P CB 0.000 31.800 31.700 0.166 0.000 0.726