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 2p45_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQXVESGGG LVQAGGSLRL ScAASGYAYT YIYXGWFRQA PGKEREGVAA DATA SEQUENCE XDSGGGGTLY ADSVKGRXTI SRDKGKNTVY LQXDSLKPED TATYYcAAGG DATA SEQUENCE YELRDRTYGQ WGQGTQVTVS S 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 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 1 Q C 0.000 176.049 176.000 0.081 0.000 1.003 1 Q CA 0.000 55.844 55.803 0.068 0.000 1.022 1 Q CB 0.000 28.783 28.738 0.075 0.000 1.108 2 V N 4.015 123.987 119.914 0.097 0.000 2.585 2 V HA 0.176 4.295 4.120 -0.001 0.000 0.296 2 V C 0.562 176.702 176.094 0.077 0.000 1.035 2 V CA 0.275 62.640 62.300 0.109 0.000 1.084 2 V CB 0.994 32.890 31.823 0.122 0.000 0.953 2 V HN 0.291 8.481 8.190 -0.000 0.000 0.483 6 E N 2.798 123.042 120.200 0.075 0.000 2.343 6 E HA 0.910 5.259 4.350 -0.001 0.000 0.278 6 E C -0.849 175.844 176.600 0.156 0.000 0.910 6 E CA -0.283 56.205 56.400 0.147 0.000 0.757 6 E CB 2.486 32.294 29.700 0.181 0.000 1.218 6 E HN 1.966 10.326 8.360 -0.000 0.000 0.435 7 S N 0.350 116.155 115.700 0.176 0.000 2.615 7 S HA 0.802 5.272 4.470 -0.001 0.000 0.269 7 S C 0.511 175.159 174.600 0.079 0.000 1.161 7 S CA -0.282 57.982 58.200 0.108 0.000 0.817 7 S CB 1.280 64.530 63.200 0.084 0.000 1.131 7 S HN 1.520 9.830 8.310 -0.000 0.000 0.467 8 G N -0.679 108.140 108.800 0.032 0.000 2.227 8 G HA2 0.087 4.046 3.960 -0.001 0.000 0.168 8 G HA3 0.087 4.046 3.960 -0.001 0.000 0.168 8 G C 0.750 175.622 174.900 -0.047 0.000 1.006 8 G CA 0.359 45.453 45.100 -0.009 0.000 0.684 8 G HN 1.417 9.707 8.290 -0.000 0.000 0.489 9 G N 0.303 109.080 108.800 -0.037 0.000 2.587 9 G HA2 0.546 4.505 3.960 -0.001 0.000 0.197 9 G HA3 0.546 4.505 3.960 -0.001 0.000 0.197 9 G C 1.482 176.358 174.900 -0.041 0.000 1.540 9 G CA 2.202 47.268 45.100 -0.058 0.000 0.910 9 G HN 2.111 10.401 8.290 -0.000 0.000 0.437 10 G N -1.537 107.254 108.800 -0.015 0.000 2.760 10 G HA2 -0.108 3.852 3.960 -0.001 0.000 0.246 10 G HA3 -0.108 3.852 3.960 -0.001 0.000 0.246 10 G C -0.265 174.629 174.900 -0.010 0.000 1.359 10 G CA -0.286 44.808 45.100 -0.010 0.000 0.861 10 G HN 0.849 9.139 8.290 -0.000 0.000 0.541 11 L N 0.608 121.827 121.223 -0.007 0.000 2.313 11 L HA 0.567 4.906 4.340 -0.001 0.000 0.282 11 L C 1.061 177.923 176.870 -0.013 0.000 1.092 11 L CA -0.662 54.175 54.840 -0.006 0.000 0.831 11 L CB 0.575 42.632 42.059 -0.002 0.000 1.159 11 L HN 0.899 9.129 8.230 -0.000 0.000 0.442 12 V N 0.426 120.331 119.914 -0.015 0.000 3.158 12 V HA 0.590 4.710 4.120 -0.001 0.000 0.311 12 V C -0.854 175.229 176.094 -0.018 0.000 1.181 12 V CA -1.027 61.259 62.300 -0.023 0.000 1.054 12 V CB 2.186 33.986 31.823 -0.039 0.000 1.085 12 V HN 0.604 8.794 8.190 -0.000 0.000 0.446 13 Q N 1.027 120.815 119.800 -0.021 0.000 2.274 13 Q HA 0.702 5.042 4.340 -0.001 0.000 0.260 13 Q C 0.091 176.080 176.000 -0.018 0.000 0.974 13 Q CA -0.294 55.499 55.803 -0.016 0.000 0.876 13 Q CB 1.935 30.664 28.738 -0.016 0.000 1.297 13 Q HN 1.244 9.514 8.270 -0.000 0.000 0.446 14 A N 0.594 123.406 122.820 -0.014 0.000 2.565 14 A HA 0.391 4.710 4.320 -0.001 0.000 0.237 14 A C 1.230 178.803 177.584 -0.018 0.000 1.053 14 A CA 1.177 53.206 52.037 -0.014 0.000 0.755 14 A CB -0.461 18.534 19.000 -0.009 0.000 0.980 14 A HN 1.057 9.207 8.150 -0.000 0.000 0.506 15 G N 1.305 110.092 108.800 -0.022 0.000 2.217 15 G HA2 -0.008 3.951 3.960 -0.001 0.000 0.246 15 G HA3 -0.008 3.951 3.960 -0.001 0.000 0.246 15 G C 0.955 175.837 174.900 -0.029 0.000 0.990 15 G CA 0.488 45.574 45.100 -0.024 0.000 0.627 15 G HN 1.995 10.285 8.290 -0.000 0.000 0.522 16 G N -0.091 108.689 108.800 -0.033 0.000 2.537 16 G HA2 0.564 4.523 3.960 -0.001 0.000 0.273 16 G HA3 0.564 4.523 3.960 -0.001 0.000 0.273 16 G C 0.217 175.088 174.900 -0.049 0.000 1.189 16 G CA 0.984 46.061 45.100 -0.038 0.000 0.881 16 G HN 1.155 9.445 8.290 -0.000 0.000 0.535 17 S N -1.133 114.536 115.700 -0.053 0.000 2.617 17 S HA 0.680 5.149 4.470 -0.001 0.000 0.283 17 S C -0.839 173.715 174.600 -0.077 0.000 1.189 17 S CA -0.568 57.593 58.200 -0.065 0.000 1.036 17 S CB 1.106 64.272 63.200 -0.057 0.000 1.014 17 S HN 0.629 8.939 8.310 -0.000 0.000 0.522 18 L N 3.317 124.479 121.223 -0.102 0.000 2.472 18 L HA 0.613 4.953 4.340 -0.001 0.000 0.260 18 L C -0.827 175.956 176.870 -0.145 0.000 0.963 18 L CA -0.320 54.446 54.840 -0.123 0.000 0.829 18 L CB 2.118 44.082 42.059 -0.158 0.000 1.348 18 L HN 0.817 9.047 8.230 -0.000 0.000 0.408 19 R N 4.708 125.134 120.500 -0.123 0.000 2.437 19 R HA 0.731 5.070 4.340 -0.001 0.000 0.310 19 R C -1.747 174.480 176.300 -0.123 0.000 0.955 19 R CA -0.614 55.418 56.100 -0.114 0.000 0.851 19 R CB 1.048 31.317 30.300 -0.053 0.000 1.161 19 R HN 0.732 9.002 8.270 -0.000 0.000 0.446 20 L N 2.744 123.834 121.223 -0.223 0.000 2.322 20 L HA 0.493 4.832 4.340 -0.001 0.000 0.279 20 L C -0.286 176.619 176.870 0.059 0.000 1.036 20 L CA -0.730 53.981 54.840 -0.215 0.000 0.807 20 L CB 2.065 43.725 42.059 -0.665 0.000 1.226 20 L HN 0.646 8.876 8.230 -0.000 0.000 0.433 21 S N 1.070 116.925 115.700 0.257 0.000 2.513 21 S HA 0.592 5.061 4.470 -0.001 0.000 0.299 21 S C -1.073 173.696 174.600 0.283 0.000 1.087 21 S CA -0.588 57.811 58.200 0.332 0.000 1.012 21 S CB 2.139 65.539 63.200 0.333 0.000 1.044 21 S HN 0.721 9.031 8.310 -0.000 0.000 0.485 22 c N 2.373 120.999 118.600 0.043 0.000 2.797 22 c HA 0.932 5.501 4.570 -0.001 0.000 0.306 22 c C -0.942 173.052 174.090 -0.161 0.000 1.207 22 c CA -0.150 56.134 56.329 -0.074 0.000 1.507 22 c CB 0.310 42.635 42.510 -0.310 0.000 2.028 22 c HN 1.084 9.314 8.230 -0.000 0.000 0.475 23 A N 3.181 125.949 122.820 -0.086 0.000 2.520 23 A HA 0.906 5.225 4.320 -0.001 0.000 0.298 23 A C -0.704 176.871 177.584 -0.015 0.000 1.051 23 A CA 0.121 52.129 52.037 -0.048 0.000 0.690 23 A CB 1.254 20.257 19.000 0.004 0.000 1.281 23 A HN 2.113 10.263 8.150 -0.000 0.000 0.402 24 A N 1.248 124.087 122.820 0.030 0.000 2.306 24 A HA 0.850 5.169 4.320 -0.001 0.000 0.314 24 A C 0.353 178.004 177.584 0.112 0.000 1.164 24 A CA 0.236 52.329 52.037 0.092 0.000 0.822 24 A CB 0.469 19.600 19.000 0.219 0.000 1.130 24 A HN 2.118 10.268 8.150 -0.000 0.000 0.496 25 S N 0.222 115.985 115.700 0.106 0.000 2.632 25 S HA 0.771 5.240 4.470 -0.001 0.000 0.289 25 S C 0.510 175.179 174.600 0.114 0.000 1.115 25 S CA -0.076 58.181 58.200 0.096 0.000 0.889 25 S CB 1.333 64.571 63.200 0.062 0.000 1.116 25 S HN 2.559 10.869 8.310 -0.000 0.000 0.486 26 G N -0.401 108.455 108.800 0.093 0.000 2.143 26 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.249 26 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.249 26 G C -0.491 174.509 174.900 0.166 0.000 0.981 26 G CA 0.526 45.685 45.100 0.099 0.000 0.665 26 G HN 1.206 9.496 8.290 -0.000 0.000 0.528 27 Y N 0.197 120.492 120.300 -0.009 0.000 2.350 27 Y HA 0.624 5.173 4.550 -0.001 0.000 0.338 27 Y C 0.695 176.505 175.900 -0.149 0.000 0.961 27 Y CA -0.798 57.267 58.100 -0.058 0.000 1.100 27 Y CB 1.731 40.135 38.460 -0.093 0.000 1.179 27 Y HN 0.348 8.628 8.280 -0.000 0.000 0.454 28 A N 5.165 127.605 122.820 -0.632 0.000 2.307 28 A HA 0.269 4.588 4.320 -0.001 0.000 0.218 28 A C -0.847 175.958 177.584 -1.299 0.000 1.228 28 A CA 0.472 52.031 52.037 -0.797 0.000 0.857 28 A CB -0.532 18.034 19.000 -0.724 0.000 0.897 28 A HN 0.689 8.838 8.150 -0.000 0.000 0.495 29 Y N -2.070 117.622 120.300 -1.012 0.000 2.944 29 Y HA 0.546 5.095 4.550 -0.001 0.000 0.312 29 Y C 0.301 175.932 175.900 -0.449 0.000 1.417 29 Y CA -1.048 56.630 58.100 -0.704 0.000 1.105 29 Y CB 0.787 38.830 38.460 -0.694 0.000 1.364 29 Y HN -0.141 8.139 8.280 -0.000 0.000 0.540 30 T N 0.825 115.375 114.554 -0.007 0.000 2.779 30 T HA 0.358 4.707 4.350 -0.001 0.000 0.280 30 T C -1.464 173.304 174.700 0.114 0.000 0.987 30 T CA -0.615 61.513 62.100 0.046 0.000 0.966 30 T CB -0.041 68.855 68.868 0.047 0.000 0.933 30 T HN 0.179 8.419 8.240 -0.000 0.000 0.442 31 Y N 2.874 123.318 120.300 0.241 0.000 2.436 31 Y HA 0.212 4.761 4.550 -0.001 0.000 0.336 31 Y C 1.611 177.553 175.900 0.071 0.000 1.049 31 Y CA -0.906 57.271 58.100 0.127 0.000 1.294 31 Y CB -0.236 38.242 38.460 0.029 0.000 1.179 31 Y HN 0.619 8.899 8.280 -0.000 0.000 0.520 32 I N 1.902 122.600 120.570 0.214 0.000 2.142 32 I HA -0.270 3.899 4.170 -0.001 0.000 0.240 32 I C 0.355 176.484 176.117 0.019 0.000 1.078 32 I CA 1.386 62.743 61.300 0.096 0.000 1.343 32 I CB -0.157 37.905 38.000 0.104 0.000 1.046 32 I HN 0.474 8.684 8.210 -0.000 0.000 0.405 36 W N -0.460 120.713 121.300 -0.212 0.000 2.656 36 W HA 0.775 5.435 4.660 -0.001 0.000 0.327 36 W C -0.983 175.400 176.519 -0.227 0.000 1.041 36 W CA -0.619 56.695 57.345 -0.053 0.000 1.229 36 W CB 2.048 31.534 29.460 0.044 0.000 1.397 36 W HN 0.358 8.538 8.180 -0.000 0.000 0.479 37 F N 2.021 122.154 119.950 0.306 0.000 2.611 37 F HA 0.708 5.234 4.527 -0.001 0.000 0.324 37 F C 0.237 176.185 175.800 0.248 0.000 1.061 37 F CA -1.414 56.733 58.000 0.245 0.000 0.954 37 F CB 1.981 41.156 39.000 0.290 0.000 1.301 37 F HN 0.254 8.554 8.300 -0.000 0.000 0.482 38 R N 0.876 121.521 120.500 0.241 0.000 2.739 38 R HA 0.664 5.003 4.340 -0.001 0.000 0.271 38 R C -1.972 174.356 176.300 0.048 0.000 1.010 38 R CA -1.065 55.009 56.100 -0.044 0.000 0.897 38 R CB 2.349 32.223 30.300 -0.711 0.000 1.236 38 R HN 0.707 8.977 8.270 -0.000 0.000 0.466 39 Q N 1.740 121.562 119.800 0.038 0.000 2.275 39 Q HA 0.542 4.881 4.340 -0.001 0.000 0.266 39 Q C -1.506 174.498 176.000 0.006 0.000 1.002 39 Q CA -0.565 55.272 55.803 0.057 0.000 0.761 39 Q CB 2.306 31.128 28.738 0.140 0.000 1.255 39 Q HN 0.833 9.103 8.270 -0.000 0.000 0.446 40 A N 4.622 127.437 122.820 -0.009 0.000 2.304 40 A HA 0.643 4.962 4.320 -0.001 0.000 0.271 40 A C -2.369 175.222 177.584 0.011 0.000 1.091 40 A CA -1.396 50.639 52.037 -0.002 0.000 0.812 40 A CB 0.012 19.011 19.000 -0.001 0.000 1.056 40 A HN 0.601 8.751 8.150 -0.000 0.000 0.489 41 P HA 0.187 4.607 4.420 -0.000 0.000 0.261 41 P C 0.958 178.264 177.300 0.009 0.000 1.183 41 P CA 2.104 65.212 63.100 0.014 0.000 0.761 41 P CB 0.366 32.074 31.700 0.013 0.000 0.785 42 G N 2.021 110.825 108.800 0.006 0.000 2.168 42 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.263 42 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.263 42 G C 0.128 175.028 174.900 0.001 0.000 0.977 42 G CA 0.139 45.240 45.100 0.002 0.000 0.659 42 G HN 0.541 8.831 8.290 -0.000 0.000 0.533 43 K N -0.074 120.327 120.400 0.003 0.000 2.306 43 K HA 0.539 4.858 4.320 -0.001 0.000 0.236 43 K C 0.005 176.605 176.600 -0.001 0.000 1.013 43 K CA -0.869 55.419 56.287 0.002 0.000 0.857 43 K CB 1.704 34.207 32.500 0.005 0.000 1.214 43 K HN 0.212 8.462 8.250 -0.000 0.000 0.449 44 E N 1.803 122.003 120.200 0.000 0.000 2.373 44 E HA 0.004 4.353 4.350 -0.001 0.000 0.267 44 E C -0.505 176.100 176.600 0.007 0.000 1.032 44 E CA -0.305 56.092 56.400 -0.004 0.000 0.889 44 E CB 0.880 30.581 29.700 0.002 0.000 0.984 44 E HN 0.308 8.668 8.360 -0.000 0.000 0.425 45 R N 2.600 123.095 120.500 -0.008 0.000 2.538 45 R HA -0.042 4.297 4.340 -0.001 0.000 0.282 45 R C -0.412 175.951 176.300 0.105 0.000 1.009 45 R CA 0.481 56.599 56.100 0.030 0.000 1.063 45 R CB 0.366 30.622 30.300 -0.073 0.000 0.945 45 R HN 0.585 8.855 8.270 -0.000 0.000 0.414 46 E N 2.696 122.995 120.200 0.164 0.000 2.317 46 E HA 0.417 4.766 4.350 -0.001 0.000 0.270 46 E C -0.658 176.056 176.600 0.191 0.000 0.885 46 E CA -1.307 55.192 56.400 0.164 0.000 0.760 46 E CB 1.531 31.274 29.700 0.072 0.000 1.227 46 E HN 0.637 8.997 8.360 -0.000 0.000 0.434 47 G N 0.815 109.661 108.800 0.077 0.000 2.441 47 G HA2 0.299 4.258 3.960 -0.001 0.000 0.243 47 G HA3 0.299 4.258 3.960 -0.001 0.000 0.243 47 G C 0.272 175.034 174.900 -0.229 0.000 1.281 47 G CA -0.410 44.461 45.100 -0.381 0.000 0.854 47 G HN 0.357 8.647 8.290 -0.000 0.000 0.560 48 V N 1.829 121.578 119.914 -0.275 0.000 2.840 48 V HA 0.601 4.721 4.120 -0.001 0.000 0.234 48 V C 1.193 177.277 176.094 -0.016 0.000 1.159 48 V CA 1.494 63.776 62.300 -0.030 0.000 1.194 48 V CB -0.205 31.690 31.823 0.120 0.000 0.971 48 V HN 1.104 9.294 8.190 -0.000 0.000 0.494 49 A N -0.963 121.799 122.820 -0.096 0.000 2.594 49 A HA 0.922 5.241 4.320 -0.001 0.000 0.296 49 A C -0.934 176.554 177.584 -0.160 0.000 1.061 49 A CA 0.211 52.158 52.037 -0.150 0.000 0.689 49 A CB 1.532 20.522 19.000 -0.017 0.000 1.280 49 A HN 0.846 8.996 8.150 -0.000 0.000 0.406 53 S N -1.208 114.394 115.700 -0.164 0.000 2.474 53 S HA 0.089 4.558 4.470 -0.001 0.000 0.235 53 S C 1.793 176.373 174.600 -0.034 0.000 0.997 53 S CA 0.990 59.158 58.200 -0.052 0.000 0.949 53 S CB -0.659 62.532 63.200 -0.015 0.000 0.766 53 S HN 0.801 9.111 8.310 -0.000 0.000 0.517 54 G N 0.185 108.954 108.800 -0.052 0.000 2.985 54 G HA2 0.439 4.398 3.960 -0.001 0.000 0.209 54 G HA3 0.439 4.398 3.960 -0.001 0.000 0.209 54 G C 1.011 175.900 174.900 -0.018 0.000 1.165 54 G CA -0.039 45.046 45.100 -0.025 0.000 0.776 54 G HN 1.325 9.615 8.290 -0.000 0.000 0.541 55 G N -1.556 107.229 108.800 -0.026 0.000 2.141 55 G HA2 0.081 4.040 3.960 -0.001 0.000 0.242 55 G HA3 0.081 4.040 3.960 -0.001 0.000 0.242 55 G C 0.611 175.508 174.900 -0.006 0.000 0.982 55 G CA 0.273 45.373 45.100 -0.000 0.000 0.662 55 G HN 1.149 9.439 8.290 -0.000 0.000 0.527 56 G N -2.113 106.666 108.800 -0.036 0.000 3.262 56 G HA2 0.677 4.636 3.960 -0.001 0.000 0.229 56 G HA3 0.677 4.636 3.960 -0.001 0.000 0.229 56 G C 1.215 176.087 174.900 -0.047 0.000 1.280 56 G CA 0.757 45.844 45.100 -0.021 0.000 0.951 56 G HN 1.845 10.135 8.290 -0.000 0.000 0.589 57 G N -0.844 107.958 108.800 0.002 0.000 2.283 57 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.280 57 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.280 57 G C 0.419 175.376 174.900 0.095 0.000 1.029 57 G CA 0.810 45.950 45.100 0.068 0.000 0.840 57 G HN 0.949 9.239 8.290 -0.000 0.000 0.505 58 T N -0.038 114.533 114.554 0.028 0.000 2.884 58 T HA 0.569 4.918 4.350 -0.001 0.000 0.298 58 T C 0.223 174.863 174.700 -0.099 0.000 0.998 58 T CA 0.255 62.328 62.100 -0.045 0.000 1.124 58 T CB 1.507 70.353 68.868 -0.036 0.000 0.931 58 T HN 0.359 8.599 8.240 -0.000 0.000 0.531 59 L N 2.827 123.897 121.223 -0.256 0.000 2.422 59 L HA 0.586 4.925 4.340 -0.001 0.000 0.264 59 L C -1.262 175.340 176.870 -0.447 0.000 0.984 59 L CA -0.811 53.896 54.840 -0.222 0.000 0.819 59 L CB 1.762 43.732 42.059 -0.149 0.000 1.330 59 L HN 0.602 8.832 8.230 -0.000 0.000 0.410 60 Y N 0.450 120.746 120.300 -0.006 0.000 2.512 60 Y HA 0.748 5.298 4.550 -0.001 0.000 0.348 60 Y C 0.351 176.238 175.900 -0.023 0.000 0.990 60 Y CA -1.104 56.989 58.100 -0.012 0.000 1.033 60 Y CB 2.022 40.483 38.460 0.001 0.000 1.259 60 Y HN 0.657 8.937 8.280 -0.000 0.000 0.461 61 A N 1.445 124.345 122.820 0.133 0.000 2.498 61 A HA 0.062 4.381 4.320 -0.001 0.000 0.239 61 A C 0.843 178.478 177.584 0.086 0.000 1.068 61 A CA -0.086 51.996 52.037 0.075 0.000 0.766 61 A CB 0.088 19.117 19.000 0.048 0.000 1.003 61 A HN 0.896 9.046 8.150 -0.000 0.000 0.497 62 D N 1.219 121.652 120.400 0.055 0.000 2.158 62 D HA -0.158 4.481 4.640 -0.001 0.000 0.197 62 D C 2.242 178.558 176.300 0.027 0.000 0.995 62 D CA 2.172 56.196 54.000 0.040 0.000 0.846 62 D CB -0.151 40.666 40.800 0.028 0.000 0.941 62 D HN 0.690 9.060 8.370 -0.000 0.000 0.456 63 S N -0.323 115.394 115.700 0.028 0.000 2.522 63 S HA -0.039 4.431 4.470 -0.001 0.000 0.227 63 S C 1.822 176.432 174.600 0.017 0.000 0.986 63 S CA 0.774 58.986 58.200 0.020 0.000 0.929 63 S CB 0.022 63.236 63.200 0.022 0.000 0.769 63 S HN 0.220 8.530 8.310 -0.000 0.000 0.529 64 V N -2.441 117.489 119.914 0.026 0.000 3.635 64 V HA 0.423 4.543 4.120 -0.001 0.000 0.266 64 V C 0.568 176.623 176.094 -0.065 0.000 1.316 64 V CA -0.404 61.903 62.300 0.012 0.000 1.060 64 V CB -0.702 31.162 31.823 0.068 0.000 0.820 64 V HN 0.289 8.479 8.190 -0.000 0.000 0.447 65 K N 1.351 121.709 120.400 -0.070 0.000 2.484 65 K HA 0.346 4.665 4.320 -0.001 0.000 0.280 65 K C 1.334 177.799 176.600 -0.226 0.000 1.013 65 K CA 1.305 57.461 56.287 -0.218 0.000 1.029 65 K CB 0.150 32.607 32.500 -0.070 0.000 0.902 65 K HN 0.820 9.070 8.250 -0.000 0.000 0.481 66 G N 3.430 112.027 108.800 -0.338 0.000 2.253 66 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.251 66 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.251 66 G C 0.139 174.936 174.900 -0.171 0.000 0.998 66 G CA 0.298 45.271 45.100 -0.213 0.000 0.621 66 G HN 0.638 8.928 8.290 -0.000 0.000 0.524 70 I N 3.273 124.048 120.570 0.341 0.000 2.499 70 I HA 0.758 4.927 4.170 -0.001 0.000 0.296 70 I C 0.020 176.269 176.117 0.219 0.000 0.992 70 I CA 0.096 61.544 61.300 0.246 0.000 1.297 70 I CB 0.906 39.014 38.000 0.179 0.000 1.410 70 I HN 0.860 9.070 8.210 -0.000 0.000 0.507 71 S N 6.623 122.481 115.700 0.264 0.000 2.607 71 S HA 0.719 5.188 4.470 -0.001 0.000 0.273 71 S C -0.890 173.909 174.600 0.333 0.000 1.148 71 S CA -1.045 57.304 58.200 0.248 0.000 0.833 71 S CB 2.167 65.487 63.200 0.199 0.000 1.130 71 S HN 0.722 9.032 8.310 -0.000 0.000 0.470 72 R N 0.041 120.699 120.500 0.263 0.000 2.698 72 R HA 0.448 4.787 4.340 -0.001 0.000 0.275 72 R C -1.844 174.595 176.300 0.232 0.000 1.001 72 R CA -0.821 55.426 56.100 0.244 0.000 0.896 72 R CB 1.498 31.867 30.300 0.115 0.000 1.218 72 R HN 0.669 8.939 8.270 -0.000 0.000 0.462 73 D N 2.511 123.065 120.400 0.257 0.000 2.348 73 D HA 0.082 4.722 4.640 -0.001 0.000 0.253 73 D C -0.206 176.156 176.300 0.104 0.000 1.161 73 D CA 0.153 54.256 54.000 0.173 0.000 0.876 73 D CB 1.099 42.012 40.800 0.188 0.000 1.160 73 D HN 0.097 8.467 8.370 -0.000 0.000 0.459 74 K N 0.351 120.794 120.400 0.072 0.000 2.448 74 K HA 0.232 4.552 4.320 -0.001 0.000 0.278 74 K C 1.173 177.798 176.600 0.042 0.000 1.009 74 K CA 0.356 56.672 56.287 0.048 0.000 0.995 74 K CB 0.572 33.092 32.500 0.034 0.000 0.917 74 K HN 0.689 8.939 8.250 -0.000 0.000 0.481 75 G N 2.296 111.116 108.800 0.033 0.000 2.162 75 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.260 75 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.260 75 G C -0.324 174.595 174.900 0.032 0.000 0.976 75 G CA 0.403 45.518 45.100 0.025 0.000 0.655 75 G HN 0.539 8.829 8.290 -0.000 0.000 0.533 76 K N -0.599 119.832 120.400 0.051 0.000 2.395 76 K HA 0.455 4.774 4.320 -0.001 0.000 0.247 76 K C -0.570 176.077 176.600 0.078 0.000 0.973 76 K CA -1.097 55.227 56.287 0.061 0.000 0.828 76 K CB 0.956 33.501 32.500 0.074 0.000 1.272 76 K HN -0.027 8.223 8.250 -0.000 0.000 0.439 77 N N 2.267 121.022 118.700 0.092 0.000 3.250 77 N HA 0.039 4.778 4.740 -0.001 0.000 0.307 77 N C -0.840 174.701 175.510 0.052 0.000 1.355 77 N CA 0.089 53.219 53.050 0.133 0.000 1.192 77 N CB 0.329 38.958 38.487 0.237 0.000 1.478 77 N HN 0.610 8.990 8.380 -0.000 0.000 0.543 78 T N -3.223 111.332 114.554 0.002 0.000 2.908 78 T HA 0.702 5.051 4.350 -0.001 0.000 0.290 78 T C -0.261 174.307 174.700 -0.220 0.000 1.034 78 T CA -0.857 61.161 62.100 -0.136 0.000 1.010 78 T CB 2.431 71.247 68.868 -0.087 0.000 1.068 78 T HN -0.108 8.132 8.240 -0.000 0.000 0.481 79 V N 1.874 121.515 119.914 -0.455 0.000 3.120 79 V HA 0.729 4.849 4.120 -0.001 0.000 0.303 79 V C -2.230 173.678 176.094 -0.310 0.000 1.238 79 V CA -0.922 61.218 62.300 -0.267 0.000 1.008 79 V CB 2.118 33.849 31.823 -0.152 0.000 1.064 79 V HN 1.013 9.203 8.190 -0.000 0.000 0.434 80 Y N 4.682 125.248 120.300 0.444 0.000 2.553 80 Y HA 0.788 5.338 4.550 -0.001 0.000 0.347 80 Y C -0.699 175.321 175.900 0.201 0.000 1.019 80 Y CA -0.902 57.409 58.100 0.352 0.000 1.032 80 Y CB 2.181 40.733 38.460 0.153 0.000 1.284 80 Y HN 0.566 8.846 8.280 -0.000 0.000 0.466 81 L N 2.823 123.991 121.223 -0.092 0.000 2.372 81 L HA 0.548 4.887 4.340 -0.001 0.000 0.273 81 L C -0.669 176.058 176.870 -0.239 0.000 0.989 81 L CA -0.440 54.173 54.840 -0.379 0.000 0.841 81 L CB 1.250 42.617 42.059 -1.154 0.000 1.225 81 L HN 0.738 8.968 8.230 -0.000 0.000 0.414 85 S N 1.108 116.776 115.700 -0.055 0.000 2.387 85 S HA 0.418 4.887 4.470 -0.001 0.000 0.211 85 S C -0.918 173.658 174.600 -0.040 0.000 1.055 85 S CA -0.495 57.678 58.200 -0.044 0.000 1.133 85 S CB -0.233 62.946 63.200 -0.037 0.000 1.235 85 S HN 0.096 8.406 8.310 -0.000 0.000 0.425 86 L N 4.318 125.515 121.223 -0.043 0.000 2.540 86 L HA 0.252 4.591 4.340 -0.001 0.000 0.276 86 L C 0.608 177.466 176.870 -0.020 0.000 1.212 86 L CA 0.453 55.271 54.840 -0.037 0.000 0.893 86 L CB 0.334 42.368 42.059 -0.043 0.000 1.138 86 L HN 0.485 8.715 8.230 -0.000 0.000 0.491 87 K N 4.216 124.612 120.400 -0.007 0.000 2.166 87 K HA 0.323 4.642 4.320 -0.001 0.000 0.245 87 K C -1.716 174.891 176.600 0.012 0.000 0.967 87 K CA -1.729 54.559 56.287 0.001 0.000 0.863 87 K CB 1.423 33.925 32.500 0.004 0.000 1.107 87 K HN 0.163 8.412 8.250 -0.000 0.000 0.436 88 P HA -0.266 4.154 4.420 -0.000 0.000 0.216 88 P C 0.742 178.058 177.300 0.026 0.000 1.150 88 P CA 1.399 64.509 63.100 0.016 0.000 0.843 88 P CB 0.113 31.820 31.700 0.011 0.000 0.787 89 E N -0.726 119.489 120.200 0.026 0.000 2.472 89 E HA -0.160 4.189 4.350 -0.001 0.000 0.200 89 E C 0.604 177.236 176.600 0.053 0.000 1.046 89 E CA 0.809 57.228 56.400 0.032 0.000 0.871 89 E CB -0.730 28.985 29.700 0.025 0.000 0.806 89 E HN 0.246 8.606 8.360 -0.000 0.000 0.533 90 D N 1.297 121.740 120.400 0.072 0.000 2.340 90 D HA -0.001 4.638 4.640 -0.001 0.000 0.220 90 D C -0.053 176.361 176.300 0.191 0.000 1.039 90 D CA 0.392 54.476 54.000 0.141 0.000 0.866 90 D CB 0.141 41.010 40.800 0.114 0.000 0.913 90 D HN 0.043 8.413 8.370 -0.000 0.000 0.523 91 T N 1.480 116.103 114.554 0.115 0.000 2.867 91 T HA 0.406 4.755 4.350 -0.001 0.000 0.297 91 T C 0.239 175.002 174.700 0.105 0.000 0.989 91 T CA 0.162 62.330 62.100 0.113 0.000 1.159 91 T CB 0.694 69.598 68.868 0.061 0.000 0.928 91 T HN 0.181 8.421 8.240 -0.000 0.000 0.538 92 A N 3.246 126.149 122.820 0.138 0.000 2.489 92 A HA 0.576 4.895 4.320 -0.001 0.000 0.293 92 A C -0.349 177.259 177.584 0.040 0.000 1.004 92 A CA -1.038 51.002 52.037 0.005 0.000 0.626 92 A CB 0.646 19.514 19.000 -0.220 0.000 1.345 92 A HN 0.549 8.699 8.150 -0.000 0.000 0.447 93 T N 1.528 116.051 114.554 -0.051 0.000 2.780 93 T HA 0.537 4.886 4.350 -0.001 0.000 0.294 93 T C -1.107 173.454 174.700 -0.232 0.000 0.949 93 T CA 0.723 62.761 62.100 -0.103 0.000 1.074 93 T CB -0.197 68.559 68.868 -0.186 0.000 0.910 93 T HN 0.325 8.565 8.240 -0.000 0.000 0.501 94 Y N 2.354 122.571 120.300 -0.137 0.000 2.328 94 Y HA 0.448 4.997 4.550 -0.001 0.000 0.337 94 Y C -0.344 175.590 175.900 0.057 0.000 1.008 94 Y CA -0.948 57.195 58.100 0.072 0.000 1.129 94 Y CB 0.843 39.370 38.460 0.112 0.000 1.185 94 Y HN 0.579 8.859 8.280 -0.000 0.000 0.476 95 Y N 2.020 122.618 120.300 0.497 0.000 2.352 95 Y HA 0.473 5.023 4.550 -0.001 0.000 0.339 95 Y C 0.214 176.255 175.900 0.236 0.000 0.992 95 Y CA -1.367 56.969 58.100 0.392 0.000 1.100 95 Y CB 1.169 39.898 38.460 0.448 0.000 1.192 95 Y HN 0.710 8.990 8.280 -0.000 0.000 0.458 96 c N 1.159 119.738 118.600 -0.034 0.000 2.405 96 c HA 0.983 5.552 4.570 -0.001 0.000 0.365 96 c C 0.157 173.944 174.090 -0.504 0.000 1.233 96 c CA -0.584 55.357 56.329 -0.646 0.000 2.230 96 c CB -0.127 41.707 42.510 -1.127 0.000 2.443 96 c HN 0.989 9.219 8.230 -0.000 0.000 0.556 97 A N 2.015 124.383 122.820 -0.753 0.000 2.498 97 A HA 0.998 5.317 4.320 -0.001 0.000 0.298 97 A C -0.522 176.671 177.584 -0.653 0.000 1.075 97 A CA -0.011 51.396 52.037 -1.050 0.000 0.714 97 A CB 1.403 19.258 19.000 -1.909 0.000 1.299 97 A HN 2.435 10.585 8.150 -0.000 0.000 0.407 98 A N -0.337 122.161 122.820 -0.535 0.000 2.486 98 A HA 0.795 5.114 4.320 -0.001 0.000 0.300 98 A C 0.573 177.871 177.584 -0.476 0.000 1.048 98 A CA 0.067 51.801 52.037 -0.506 0.000 0.696 98 A CB 1.034 19.348 19.000 -1.143 0.000 1.278 98 A HN 2.769 10.919 8.150 -0.000 0.000 0.405 99 G N 0.184 108.806 108.800 -0.296 0.000 2.144 99 G HA2 0.164 4.123 3.960 -0.001 0.000 0.218 99 G HA3 0.164 4.123 3.960 -0.001 0.000 0.218 99 G C 0.798 175.499 174.900 -0.332 0.000 0.988 99 G CA 0.597 45.602 45.100 -0.158 0.000 0.659 99 G HN 1.903 10.193 8.290 -0.000 0.000 0.522 100 G N -1.048 107.207 108.800 -0.908 0.000 2.940 100 G HA2 0.636 4.595 3.960 -0.001 0.000 0.164 100 G HA3 0.636 4.595 3.960 -0.001 0.000 0.164 100 G C -0.861 173.671 174.900 -0.614 0.000 1.326 100 G CA -0.527 43.856 45.100 -1.194 0.000 1.020 100 G HN 0.964 9.254 8.290 -0.000 0.000 0.586 101 Y N 0.526 120.396 120.300 -0.716 0.000 2.361 101 Y HA 0.405 4.955 4.550 -0.001 0.000 0.328 101 Y C 0.577 176.179 175.900 -0.497 0.000 1.044 101 Y CA -0.577 57.232 58.100 -0.485 0.000 1.085 101 Y CB 0.724 39.039 38.460 -0.241 0.000 1.194 101 Y HN 0.995 9.275 8.280 -0.000 0.000 0.438 102 E N 2.484 121.759 120.200 -1.541 0.000 3.333 102 E HA -0.339 4.010 4.350 -0.001 0.000 0.342 102 E C -0.502 175.896 176.600 -0.336 0.000 1.501 102 E CA 1.643 57.400 56.400 -1.072 0.000 1.770 102 E CB -0.922 28.147 29.700 -1.051 0.000 1.817 102 E HN 0.729 9.089 8.360 -0.000 0.000 0.485 103 L N 1.099 122.213 121.223 -0.182 0.000 2.984 103 L HA 0.209 4.549 4.340 -0.001 0.000 0.246 103 L C 0.224 177.248 176.870 0.257 0.000 1.268 103 L CA -0.086 54.747 54.840 -0.011 0.000 1.054 103 L CB -0.027 41.935 42.059 -0.162 0.000 1.393 103 L HN 0.134 8.364 8.230 -0.000 0.000 0.532 104 R N 0.749 121.421 120.500 0.287 0.000 2.308 104 R HA 0.010 4.349 4.340 -0.001 0.000 0.325 104 R C 0.800 177.341 176.300 0.401 0.000 1.161 104 R CA -0.297 55.970 56.100 0.278 0.000 1.022 104 R CB 0.733 31.146 30.300 0.188 0.000 1.091 104 R HN 0.128 8.398 8.270 -0.000 0.000 0.497 105 D N 3.629 124.234 120.400 0.343 0.000 2.116 105 D HA -0.226 4.413 4.640 -0.001 0.000 0.193 105 D C 1.670 178.096 176.300 0.210 0.000 0.998 105 D CA 1.548 55.629 54.000 0.135 0.000 0.836 105 D CB 0.379 41.187 40.800 0.015 0.000 0.951 105 D HN 0.548 8.918 8.370 -0.000 0.000 0.449 106 R N 0.069 120.651 120.500 0.136 0.000 2.237 106 R HA -0.065 4.275 4.340 -0.001 0.000 0.219 106 R C 1.976 178.341 176.300 0.109 0.000 1.080 106 R CA 1.659 57.815 56.100 0.093 0.000 0.995 106 R CB -0.944 29.383 30.300 0.044 0.000 0.875 106 R HN 0.171 8.441 8.270 -0.000 0.000 0.462 107 T N -2.804 111.821 114.554 0.117 0.000 3.088 107 T HA 0.011 4.360 4.350 -0.001 0.000 0.259 107 T C 0.130 174.761 174.700 -0.116 0.000 1.122 107 T CA -0.051 62.044 62.100 -0.009 0.000 1.095 107 T CB -0.218 68.614 68.868 -0.059 0.000 0.930 107 T HN 0.219 8.459 8.240 -0.000 0.000 0.508 108 Y N 1.011 121.308 120.300 -0.004 0.000 2.336 108 Y HA 0.584 5.134 4.550 -0.001 0.000 0.335 108 Y C 1.537 177.418 175.900 -0.031 0.000 1.046 108 Y CA -0.417 57.592 58.100 -0.151 0.000 1.198 108 Y CB 1.462 39.617 38.460 -0.507 0.000 1.182 108 Y HN 0.125 8.405 8.280 -0.000 0.000 0.502 109 G N 2.068 110.856 108.800 -0.019 0.000 2.921 109 G HA2 0.043 4.002 3.960 -0.001 0.000 0.213 109 G HA3 0.043 4.002 3.960 -0.001 0.000 0.213 109 G C 0.141 175.053 174.900 0.021 0.000 1.143 109 G CA -0.005 45.122 45.100 0.046 0.000 0.764 109 G HN 0.390 8.680 8.290 -0.000 0.000 0.542 110 Q N -0.323 119.348 119.800 -0.214 0.000 2.330 110 Q HA 0.440 4.779 4.340 -0.001 0.000 0.269 110 Q C -1.808 173.945 176.000 -0.411 0.000 1.022 110 Q CA -0.443 55.224 55.803 -0.227 0.000 0.796 110 Q CB 2.345 30.845 28.738 -0.395 0.000 1.271 110 Q HN 0.330 8.600 8.270 -0.000 0.000 0.450 111 W N 0.314 121.531 121.300 -0.139 0.000 2.883 111 W HA 0.580 5.239 4.660 -0.002 0.000 0.335 111 W C 0.569 177.057 176.519 -0.052 0.000 1.083 111 W CA -0.754 56.520 57.345 -0.119 0.000 1.233 111 W CB 1.659 31.036 29.460 -0.138 0.000 1.412 111 W HN 0.720 8.900 8.180 -0.000 0.000 0.490 112 G N 0.955 109.863 108.800 0.180 0.000 2.651 112 G HA2 0.199 4.159 3.960 -0.001 0.000 0.260 112 G HA3 0.199 4.159 3.960 -0.001 0.000 0.260 112 G C 0.643 175.718 174.900 0.291 0.000 1.216 112 G CA -0.402 44.801 45.100 0.171 0.000 0.913 112 G HN 0.666 8.956 8.290 -0.000 0.000 0.535 113 Q N -0.679 119.241 119.800 0.200 0.000 2.432 113 Q HA 0.326 4.665 4.340 -0.001 0.000 0.205 113 Q C 0.912 177.014 176.000 0.170 0.000 0.945 113 Q CA 0.461 56.387 55.803 0.204 0.000 0.924 113 Q CB 0.089 28.897 28.738 0.116 0.000 1.016 113 Q HN 1.455 9.725 8.270 -0.000 0.000 0.503 114 G N 0.461 109.289 108.800 0.047 0.000 2.911 114 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.686 114 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.686 114 G C -0.983 173.848 174.900 -0.115 0.000 1.136 114 G CA -0.233 44.669 45.100 -0.331 0.000 0.764 114 G HN 0.157 8.447 8.290 -0.000 0.000 0.626 115 T N 0.784 115.311 114.554 -0.045 0.000 2.786 115 T HA 0.571 4.920 4.350 -0.001 0.000 0.283 115 T C 0.211 174.936 174.700 0.043 0.000 0.992 115 T CA -0.284 61.833 62.100 0.029 0.000 0.954 115 T CB 1.376 70.294 68.868 0.083 0.000 0.934 115 T HN 0.942 9.182 8.240 -0.000 0.000 0.440 116 Q N 3.810 123.626 119.800 0.027 0.000 2.286 116 Q HA 0.476 4.816 4.340 -0.001 0.000 0.257 116 Q C -1.262 174.776 176.000 0.063 0.000 0.941 116 Q CA -0.192 55.641 55.803 0.050 0.000 0.912 116 Q CB 0.809 29.561 28.738 0.025 0.000 1.192 116 Q HN 0.503 8.773 8.270 -0.000 0.000 0.410 117 V N 4.651 124.636 119.914 0.119 0.000 2.378 117 V HA 0.462 4.581 4.120 -0.001 0.000 0.288 117 V C -0.556 175.583 176.094 0.074 0.000 1.016 117 V CA -0.641 61.695 62.300 0.060 0.000 0.840 117 V CB 1.804 33.628 31.823 0.002 0.000 0.994 117 V HN 0.888 9.078 8.190 -0.000 0.000 0.431 118 T N 4.591 119.165 114.554 0.033 0.000 2.809 118 T HA 0.455 4.804 4.350 -0.001 0.000 0.296 118 T C -0.266 174.443 174.700 0.016 0.000 1.015 118 T CA -0.357 61.761 62.100 0.031 0.000 0.954 118 T CB 1.400 70.281 68.868 0.022 0.000 0.950 118 T HN 0.309 8.549 8.240 -0.000 0.000 0.450 119 V N 3.386 123.312 119.914 0.020 0.000 2.364 119 V HA 0.398 4.517 4.120 -0.001 0.000 0.272 119 V C 0.678 176.776 176.094 0.007 0.000 1.036 119 V CA -0.613 61.692 62.300 0.008 0.000 0.880 119 V CB 1.380 33.210 31.823 0.011 0.000 0.991 119 V HN 0.905 9.095 8.190 -0.000 0.000 0.460 120 S N 4.208 119.908 115.700 0.001 0.000 2.545 120 S HA 0.658 5.127 4.470 -0.001 0.000 0.275 120 S C 0.140 174.740 174.600 -0.001 0.000 1.299 120 S CA 0.025 58.226 58.200 0.001 0.000 1.048 120 S CB 0.656 63.855 63.200 -0.001 0.000 0.938 120 S HN 1.142 9.452 8.310 -0.000 0.000 0.496 121 S N 0.000 115.700 115.700 0.000 0.000 2.498 121 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 121 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 121 S CB 0.000 63.200 63.200 0.000 0.000 0.593 121 S HN 0.000 8.310 8.310 -0.000 0.000 0.517