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 2p47_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 0.000 176.055 176.000 0.091 0.000 1.003 1 Q CA 0.000 55.849 55.803 0.077 0.000 1.022 1 Q CB 0.000 28.773 28.738 0.059 0.000 1.108 2 V N 2.941 122.918 119.914 0.105 0.000 2.339 2 V HA 0.191 4.312 4.120 0.001 0.000 0.261 2 V C 0.315 176.456 176.094 0.079 0.000 1.058 2 V CA -0.189 62.183 62.300 0.120 0.000 0.897 2 V CB 0.621 32.533 31.823 0.147 0.000 1.052 2 V HN 0.573 8.763 8.190 -0.000 0.000 0.480 6 E N 2.445 122.695 120.200 0.082 0.000 2.277 6 E HA 0.915 5.265 4.350 0.001 0.000 0.266 6 E C -0.545 176.127 176.600 0.120 0.000 0.901 6 E CA -0.648 55.836 56.400 0.141 0.000 0.782 6 E CB 2.625 32.435 29.700 0.183 0.000 1.228 6 E HN 0.825 9.185 8.360 -0.000 0.000 0.424 7 S N -0.467 115.313 115.700 0.132 0.000 2.587 7 S HA 0.695 5.166 4.470 0.001 0.000 0.269 7 S C 0.353 174.983 174.600 0.051 0.000 1.154 7 S CA -0.170 58.078 58.200 0.080 0.000 0.824 7 S CB 1.465 64.710 63.200 0.075 0.000 1.118 7 S HN 0.938 9.248 8.310 -0.000 0.000 0.462 8 G N -0.311 108.495 108.800 0.009 0.000 2.211 8 G HA2 0.116 4.076 3.960 0.001 0.000 0.201 8 G HA3 0.116 4.076 3.960 0.001 0.000 0.201 8 G C 0.701 175.552 174.900 -0.082 0.000 0.997 8 G CA 0.200 45.280 45.100 -0.033 0.000 0.652 8 G HN 1.573 9.863 8.290 -0.000 0.000 0.500 9 G N -0.673 108.079 108.800 -0.079 0.000 2.525 9 G HA2 0.843 4.803 3.960 0.001 0.000 0.287 9 G HA3 0.843 4.803 3.960 0.001 0.000 0.287 9 G C 0.741 175.601 174.900 -0.066 0.000 1.350 9 G CA 0.972 46.009 45.100 -0.105 0.000 1.039 9 G HN 1.854 10.144 8.290 -0.000 0.000 0.513 10 G N -2.083 106.681 108.800 -0.059 0.000 2.250 10 G HA2 0.116 4.076 3.960 0.001 0.000 0.252 10 G HA3 0.116 4.076 3.960 0.001 0.000 0.252 10 G C -0.988 173.891 174.900 -0.036 0.000 1.325 10 G CA -0.713 44.365 45.100 -0.036 0.000 1.091 10 G HN 0.706 8.996 8.290 -0.000 0.000 0.476 11 L N 0.406 121.612 121.223 -0.027 0.000 2.334 11 L HA 0.814 5.154 4.340 0.001 0.000 0.277 11 L C 0.012 176.864 176.870 -0.030 0.000 1.075 11 L CA -0.743 54.083 54.840 -0.023 0.000 0.804 11 L CB 1.069 43.120 42.059 -0.014 0.000 1.174 11 L HN 0.733 8.963 8.230 -0.000 0.000 0.438 12 V N 2.810 122.707 119.914 -0.029 0.000 2.924 12 V HA 0.230 4.350 4.120 0.001 0.000 0.300 12 V C -0.637 175.442 176.094 -0.025 0.000 1.227 12 V CA -0.548 61.732 62.300 -0.033 0.000 0.954 12 V CB 2.641 34.434 31.823 -0.051 0.000 1.055 12 V HN 0.858 9.048 8.190 -0.000 0.000 0.429 13 Q N 2.835 122.622 119.800 -0.022 0.000 2.454 13 Q HA 0.644 4.985 4.340 0.001 0.000 0.247 13 Q C 0.474 176.464 176.000 -0.018 0.000 1.028 13 Q CA 0.638 56.431 55.803 -0.017 0.000 0.910 13 Q CB 0.860 29.588 28.738 -0.015 0.000 1.276 13 Q HN 1.110 9.380 8.270 -0.000 0.000 0.489 14 A N 0.952 123.765 122.820 -0.012 0.000 2.520 14 A HA 0.397 4.718 4.320 0.001 0.000 0.235 14 A C 1.228 178.803 177.584 -0.015 0.000 1.065 14 A CA 0.480 52.510 52.037 -0.012 0.000 0.764 14 A CB -0.761 18.235 19.000 -0.007 0.000 1.002 14 A HN 1.105 9.255 8.150 -0.000 0.000 0.502 15 G N 1.006 109.796 108.800 -0.017 0.000 2.175 15 G HA2 -0.022 3.938 3.960 0.001 0.000 0.265 15 G HA3 -0.022 3.938 3.960 0.001 0.000 0.265 15 G C 0.888 175.772 174.900 -0.026 0.000 0.979 15 G CA 0.953 46.041 45.100 -0.021 0.000 0.663 15 G HN 1.906 10.196 8.290 -0.000 0.000 0.533 16 G N -0.999 107.783 108.800 -0.030 0.000 2.535 16 G HA2 0.628 4.589 3.960 0.001 0.000 0.303 16 G HA3 0.628 4.589 3.960 0.001 0.000 0.303 16 G C -0.143 174.728 174.900 -0.048 0.000 1.237 16 G CA 0.639 45.717 45.100 -0.036 0.000 0.986 16 G HN 0.962 9.252 8.290 -0.000 0.000 0.494 17 S N -1.330 114.337 115.700 -0.054 0.000 2.536 17 S HA 0.797 5.267 4.470 0.001 0.000 0.298 17 S C -0.780 173.771 174.600 -0.082 0.000 1.083 17 S CA -0.632 57.528 58.200 -0.067 0.000 0.995 17 S CB 0.801 63.968 63.200 -0.056 0.000 1.058 17 S HN 0.444 8.754 8.310 -0.000 0.000 0.488 18 L N 2.455 123.612 121.223 -0.110 0.000 2.469 18 L HA 0.625 4.966 4.340 0.001 0.000 0.256 18 L C -0.747 176.036 176.870 -0.146 0.000 1.006 18 L CA -0.823 53.939 54.840 -0.131 0.000 0.832 18 L CB 2.528 44.482 42.059 -0.176 0.000 1.421 18 L HN 0.635 8.865 8.230 -0.000 0.000 0.410 19 R N 2.201 122.623 120.500 -0.130 0.000 2.435 19 R HA 0.584 4.924 4.340 0.001 0.000 0.308 19 R C -1.720 174.507 176.300 -0.123 0.000 0.975 19 R CA -0.527 55.503 56.100 -0.115 0.000 0.867 19 R CB 1.017 31.284 30.300 -0.056 0.000 1.171 19 R HN 0.546 8.816 8.270 -0.000 0.000 0.470 20 L N 3.110 124.194 121.223 -0.232 0.000 2.290 20 L HA 0.370 4.710 4.340 0.001 0.000 0.284 20 L C -0.021 176.881 176.870 0.054 0.000 1.078 20 L CA -0.441 54.249 54.840 -0.250 0.000 0.815 20 L CB 1.721 43.298 42.059 -0.804 0.000 1.162 20 L HN 0.610 8.840 8.230 -0.000 0.000 0.435 21 S N 1.988 117.815 115.700 0.211 0.000 2.475 21 S HA 0.509 4.979 4.470 0.001 0.000 0.298 21 S C -0.754 174.016 174.600 0.283 0.000 1.119 21 S CA -0.540 57.850 58.200 0.316 0.000 1.085 21 S CB 1.606 64.991 63.200 0.309 0.000 1.028 21 S HN 0.743 9.053 8.310 -0.000 0.000 0.489 22 c N 3.555 122.225 118.600 0.116 0.000 2.535 22 c HA 0.906 5.476 4.570 0.001 0.000 0.319 22 c C -0.655 173.344 174.090 -0.153 0.000 1.171 22 c CA -0.311 56.013 56.329 -0.009 0.000 1.394 22 c CB -0.069 42.322 42.510 -0.197 0.000 1.990 22 c HN 0.967 9.197 8.230 -0.000 0.000 0.466 23 A N 3.923 126.695 122.820 -0.080 0.000 2.422 23 A HA 0.900 5.220 4.320 0.001 0.000 0.302 23 A C -0.497 177.075 177.584 -0.019 0.000 1.041 23 A CA 0.017 52.021 52.037 -0.055 0.000 0.708 23 A CB 1.338 20.337 19.000 -0.001 0.000 1.257 23 A HN 2.130 10.280 8.150 -0.000 0.000 0.414 24 A N 2.004 124.834 122.820 0.018 0.000 2.249 24 A HA 0.673 4.994 4.320 0.001 0.000 0.314 24 A C 0.418 178.076 177.584 0.123 0.000 1.290 24 A CA 0.113 52.193 52.037 0.071 0.000 0.893 24 A CB -0.039 19.040 19.000 0.130 0.000 1.165 24 A HN 1.766 9.916 8.150 -0.000 0.000 0.530 25 S N 1.601 117.362 115.700 0.101 0.000 2.593 25 S HA 0.733 5.204 4.470 0.001 0.000 0.297 25 S C 0.852 175.523 174.600 0.118 0.000 1.112 25 S CA 0.046 58.305 58.200 0.099 0.000 1.043 25 S CB 1.445 64.684 63.200 0.066 0.000 1.054 25 S HN 2.424 10.733 8.310 -0.000 0.000 0.516 26 G N -0.067 108.794 108.800 0.102 0.000 2.157 26 G HA2 -0.253 3.707 3.960 0.001 0.000 0.248 26 G HA3 -0.253 3.707 3.960 0.001 0.000 0.248 26 G C -0.379 174.615 174.900 0.157 0.000 0.979 26 G CA 0.318 45.477 45.100 0.098 0.000 0.650 26 G HN 1.060 9.350 8.290 -0.000 0.000 0.529 27 Y N 1.268 121.579 120.300 0.019 0.000 2.341 27 Y HA 0.621 5.171 4.550 0.001 0.000 0.340 27 Y C 1.198 177.042 175.900 -0.093 0.000 0.997 27 Y CA -0.744 57.351 58.100 -0.008 0.000 1.149 27 Y CB 1.242 39.689 38.460 -0.021 0.000 1.171 27 Y HN 0.292 8.572 8.280 -0.000 0.000 0.494 28 A N 5.303 127.830 122.820 -0.489 0.000 2.172 28 A HA 0.020 4.341 4.320 0.001 0.000 0.216 28 A C -0.263 176.731 177.584 -0.984 0.000 1.154 28 A CA 1.157 52.780 52.037 -0.691 0.000 0.701 28 A CB -0.615 17.903 19.000 -0.803 0.000 0.789 28 A HN 0.784 8.934 8.150 -0.000 0.000 0.465 29 Y N -1.924 117.823 120.300 -0.922 0.000 3.224 29 Y HA 0.544 5.094 4.550 0.001 0.000 0.301 29 Y C 0.199 175.827 175.900 -0.454 0.000 1.663 29 Y CA -0.927 56.779 58.100 -0.657 0.000 0.995 29 Y CB 0.582 38.651 38.460 -0.651 0.000 1.381 29 Y HN -0.182 8.098 8.280 -0.000 0.000 0.643 30 T N 0.545 115.081 114.554 -0.030 0.000 2.906 30 T HA 0.321 4.671 4.350 0.001 0.000 0.302 30 T C -1.570 173.193 174.700 0.105 0.000 1.002 30 T CA -0.724 61.410 62.100 0.056 0.000 0.988 30 T CB -0.268 68.628 68.868 0.047 0.000 0.972 30 T HN 0.179 8.419 8.240 -0.000 0.000 0.447 31 Y N 2.702 123.176 120.300 0.290 0.000 2.729 31 Y HA 0.069 4.620 4.550 0.001 0.000 0.331 31 Y C 1.737 177.685 175.900 0.080 0.000 1.208 31 Y CA -0.569 57.612 58.100 0.135 0.000 1.521 31 Y CB -0.315 38.147 38.460 0.002 0.000 1.233 31 Y HN 0.633 8.913 8.280 -0.000 0.000 0.539 32 I N 2.013 122.707 120.570 0.207 0.000 2.226 32 I HA -0.257 3.914 4.170 0.001 0.000 0.245 32 I C 0.398 176.569 176.117 0.089 0.000 1.100 32 I CA 1.338 62.714 61.300 0.128 0.000 1.374 32 I CB -0.136 37.953 38.000 0.148 0.000 1.057 32 I HN 0.505 8.715 8.210 -0.000 0.000 0.413 36 W N -0.373 120.797 121.300 -0.218 0.000 2.632 36 W HA 0.766 5.426 4.660 0.001 0.000 0.328 36 W C -0.841 175.530 176.519 -0.247 0.000 1.044 36 W CA -0.590 56.717 57.345 -0.063 0.000 1.225 36 W CB 1.958 31.443 29.460 0.041 0.000 1.396 36 W HN 0.359 8.539 8.180 -0.000 0.000 0.499 37 F N 1.649 121.770 119.950 0.286 0.000 2.639 37 F HA 0.716 5.243 4.527 0.001 0.000 0.339 37 F C 0.182 176.117 175.800 0.226 0.000 1.071 37 F CA -1.503 56.632 58.000 0.226 0.000 0.994 37 F CB 1.761 40.924 39.000 0.272 0.000 1.341 37 F HN 0.223 8.523 8.300 -0.000 0.000 0.498 38 R N 0.802 121.446 120.500 0.240 0.000 2.643 38 R HA 0.610 4.950 4.340 0.001 0.000 0.269 38 R C -1.954 174.391 176.300 0.077 0.000 1.037 38 R CA -1.034 55.055 56.100 -0.019 0.000 0.894 38 R CB 2.255 32.092 30.300 -0.770 0.000 1.238 38 R HN 0.723 8.993 8.270 -0.000 0.000 0.459 39 Q N 2.140 122.026 119.800 0.143 0.000 2.356 39 Q HA 0.710 5.050 4.340 0.001 0.000 0.270 39 Q C -1.582 174.453 176.000 0.058 0.000 1.058 39 Q CA -0.717 55.147 55.803 0.101 0.000 0.802 39 Q CB 2.510 31.329 28.738 0.136 0.000 1.303 39 Q HN 0.832 9.102 8.270 -0.000 0.000 0.444 40 A N 3.777 126.614 122.820 0.028 0.000 2.288 40 A HA 0.772 5.092 4.320 0.001 0.000 0.328 40 A C -2.485 175.116 177.584 0.029 0.000 1.123 40 A CA -1.826 50.228 52.037 0.029 0.000 0.861 40 A CB 0.389 19.400 19.000 0.018 0.000 1.272 40 A HN 0.675 8.825 8.150 -0.000 0.000 0.490 41 P HA 0.228 4.648 4.420 -0.000 0.000 0.258 41 P C 1.067 178.375 177.300 0.013 0.000 1.187 41 P CA 2.091 65.203 63.100 0.021 0.000 0.767 41 P CB 0.347 32.059 31.700 0.020 0.000 0.770 42 G N 3.424 112.228 108.800 0.007 0.000 3.329 42 G HA2 -0.269 3.692 3.960 0.001 0.000 0.220 42 G HA3 -0.269 3.692 3.960 0.001 0.000 0.220 42 G C 0.110 175.010 174.900 -0.001 0.000 1.358 42 G CA -0.238 44.863 45.100 0.002 0.000 0.856 42 G HN 0.546 8.836 8.290 -0.000 0.000 0.551 43 K N 2.211 122.613 120.400 0.003 0.000 2.518 43 K HA 0.252 4.572 4.320 0.001 0.000 0.276 43 K C 0.415 177.013 176.600 -0.004 0.000 0.974 43 K CA 0.359 56.648 56.287 0.002 0.000 0.986 43 K CB 0.513 33.017 32.500 0.006 0.000 0.901 43 K HN 0.559 8.809 8.250 -0.000 0.000 0.497 44 E N 1.250 121.446 120.200 -0.007 0.000 2.374 44 E HA 0.053 4.403 4.350 0.001 0.000 0.260 44 E C 0.096 176.689 176.600 -0.011 0.000 1.101 44 E CA -0.249 56.140 56.400 -0.019 0.000 0.907 44 E CB 0.540 30.229 29.700 -0.019 0.000 1.014 44 E HN 0.267 8.627 8.360 -0.000 0.000 0.427 45 R N 1.752 122.231 120.500 -0.034 0.000 2.537 45 R HA 0.049 4.390 4.340 0.001 0.000 0.280 45 R C -0.465 175.869 176.300 0.057 0.000 1.058 45 R CA 0.231 56.323 56.100 -0.012 0.000 1.057 45 R CB 0.283 30.509 30.300 -0.122 0.000 0.973 45 R HN 0.657 8.927 8.270 -0.000 0.000 0.438 46 E N 2.325 122.599 120.200 0.124 0.000 2.393 46 E HA 0.449 4.800 4.350 0.001 0.000 0.273 46 E C -0.836 175.893 176.600 0.215 0.000 0.918 46 E CA -1.389 55.101 56.400 0.150 0.000 0.773 46 E CB 1.377 31.118 29.700 0.067 0.000 1.275 46 E HN 0.630 8.990 8.360 -0.000 0.000 0.451 47 G N 0.243 109.124 108.800 0.136 0.000 2.444 47 G HA2 0.391 4.351 3.960 0.001 0.000 0.268 47 G HA3 0.391 4.351 3.960 0.001 0.000 0.268 47 G C -0.007 174.792 174.900 -0.169 0.000 1.203 47 G CA -0.392 44.592 45.100 -0.192 0.000 0.835 47 G HN 0.311 8.601 8.290 -0.000 0.000 0.543 48 V N 1.312 121.078 119.914 -0.247 0.000 3.097 48 V HA 0.652 4.772 4.120 0.001 0.000 0.223 48 V C 1.108 177.186 176.094 -0.027 0.000 1.199 48 V CA 1.395 63.672 62.300 -0.038 0.000 1.260 48 V CB 0.204 32.080 31.823 0.089 0.000 1.155 48 V HN 1.049 9.239 8.190 -0.000 0.000 0.509 49 A N -1.004 121.774 122.820 -0.070 0.000 2.572 49 A HA 0.963 5.284 4.320 0.001 0.000 0.295 49 A C -0.905 176.592 177.584 -0.145 0.000 1.072 49 A CA 0.189 52.157 52.037 -0.114 0.000 0.691 49 A CB 1.833 20.837 19.000 0.006 0.000 1.291 49 A HN 0.961 9.111 8.150 -0.000 0.000 0.404 53 S N -0.877 114.724 115.700 -0.166 0.000 2.453 53 S HA 0.107 4.578 4.470 0.001 0.000 0.231 53 S C 1.963 176.541 174.600 -0.037 0.000 1.005 53 S CA 1.187 59.353 58.200 -0.056 0.000 0.949 53 S CB -0.552 62.646 63.200 -0.004 0.000 0.774 53 S HN 0.721 9.031 8.310 -0.000 0.000 0.510 54 G N 1.081 109.853 108.800 -0.048 0.000 2.448 54 G HA2 0.357 4.318 3.960 0.001 0.000 0.218 54 G HA3 0.357 4.318 3.960 0.001 0.000 0.218 54 G C 1.126 176.014 174.900 -0.020 0.000 1.135 54 G CA 0.398 45.484 45.100 -0.022 0.000 0.784 54 G HN 1.300 9.590 8.290 -0.000 0.000 0.543 55 G N -1.826 106.949 108.800 -0.041 0.000 2.192 55 G HA2 0.071 4.031 3.960 0.001 0.000 0.193 55 G HA3 0.071 4.031 3.960 0.001 0.000 0.193 55 G C 0.708 175.588 174.900 -0.033 0.000 0.999 55 G CA 0.334 45.420 45.100 -0.023 0.000 0.659 55 G HN 1.008 9.298 8.290 -0.000 0.000 0.503 56 G N -1.036 107.732 108.800 -0.053 0.000 2.782 56 G HA2 0.590 4.550 3.960 0.001 0.000 0.201 56 G HA3 0.590 4.550 3.960 0.001 0.000 0.201 56 G C 1.430 176.287 174.900 -0.072 0.000 1.374 56 G CA 0.848 45.927 45.100 -0.035 0.000 1.039 56 G HN 1.778 10.068 8.290 -0.000 0.000 0.576 57 G N -1.281 107.515 108.800 -0.006 0.000 2.296 57 G HA2 -0.232 3.728 3.960 0.001 0.000 0.282 57 G HA3 -0.232 3.728 3.960 0.001 0.000 0.282 57 G C 0.501 175.438 174.900 0.062 0.000 1.014 57 G CA 0.896 46.041 45.100 0.074 0.000 0.812 57 G HN 0.904 9.194 8.290 -0.000 0.000 0.508 58 T N 0.319 114.872 114.554 -0.002 0.000 2.870 58 T HA 0.521 4.871 4.350 0.001 0.000 0.300 58 T C 0.369 175.013 174.700 -0.094 0.000 0.989 58 T CA 0.345 62.402 62.100 -0.071 0.000 1.139 58 T CB 1.080 69.927 68.868 -0.035 0.000 0.920 58 T HN 0.391 8.631 8.240 -0.000 0.000 0.537 59 L N 3.497 124.576 121.223 -0.240 0.000 2.470 59 L HA 0.513 4.853 4.340 0.001 0.000 0.268 59 L C -1.212 175.442 176.870 -0.360 0.000 0.964 59 L CA -1.052 53.680 54.840 -0.179 0.000 0.839 59 L CB 1.586 43.588 42.059 -0.094 0.000 1.276 59 L HN 0.613 8.843 8.230 -0.000 0.000 0.403 60 Y N 0.855 121.161 120.300 0.008 0.000 2.549 60 Y HA 0.735 5.286 4.550 0.001 0.000 0.339 60 Y C 0.574 176.468 175.900 -0.010 0.000 1.053 60 Y CA -0.841 57.260 58.100 0.002 0.000 1.105 60 Y CB 1.834 40.300 38.460 0.011 0.000 1.258 60 Y HN 0.604 8.884 8.280 -0.000 0.000 0.478 61 A N 0.800 123.706 122.820 0.144 0.000 2.407 61 A HA 0.134 4.454 4.320 0.001 0.000 0.248 61 A C 0.642 178.275 177.584 0.082 0.000 1.082 61 A CA -0.404 51.679 52.037 0.076 0.000 0.785 61 A CB 0.057 19.085 19.000 0.048 0.000 1.020 61 A HN 0.879 9.029 8.150 -0.000 0.000 0.489 62 D N 1.123 121.555 120.400 0.054 0.000 2.265 62 D HA -0.137 4.504 4.640 0.001 0.000 0.208 62 D C 2.005 178.324 176.300 0.031 0.000 0.977 62 D CA 1.981 56.006 54.000 0.041 0.000 0.871 62 D CB -0.119 40.699 40.800 0.030 0.000 0.925 62 D HN 0.632 9.002 8.370 -0.000 0.000 0.485 63 S N -0.551 115.169 115.700 0.034 0.000 2.562 63 S HA 0.026 4.496 4.470 0.001 0.000 0.221 63 S C 1.595 176.211 174.600 0.026 0.000 0.975 63 S CA 0.488 58.704 58.200 0.027 0.000 0.918 63 S CB 0.217 63.434 63.200 0.028 0.000 0.772 63 S HN 0.235 8.545 8.310 -0.000 0.000 0.531 64 V N -3.477 116.456 119.914 0.032 0.000 3.432 64 V HA 0.457 4.578 4.120 0.001 0.000 0.290 64 V C 0.061 176.132 176.094 -0.038 0.000 1.591 64 V CA -0.650 61.663 62.300 0.021 0.000 1.069 64 V CB -0.616 31.247 31.823 0.067 0.000 0.892 64 V HN 0.194 8.384 8.190 -0.000 0.000 0.436 65 K N 1.373 121.738 120.400 -0.057 0.000 2.448 65 K HA 0.443 4.764 4.320 0.001 0.000 0.278 65 K C 1.414 177.896 176.600 -0.197 0.000 1.009 65 K CA 1.503 57.666 56.287 -0.207 0.000 0.995 65 K CB 0.440 32.880 32.500 -0.100 0.000 0.917 65 K HN 0.846 9.096 8.250 -0.000 0.000 0.481 66 G N 3.297 111.931 108.800 -0.277 0.000 2.299 66 G HA2 -0.277 3.684 3.960 0.001 0.000 0.237 66 G HA3 -0.277 3.684 3.960 0.001 0.000 0.237 66 G C 0.204 175.022 174.900 -0.138 0.000 1.027 66 G CA 0.112 45.109 45.100 -0.172 0.000 0.619 66 G HN 0.613 8.903 8.290 -0.000 0.000 0.513 70 I N 3.584 124.358 120.570 0.339 0.000 2.720 70 I HA 0.662 4.832 4.170 0.001 0.000 0.287 70 I C 0.247 176.484 176.117 0.201 0.000 1.090 70 I CA 0.575 62.012 61.300 0.228 0.000 1.384 70 I CB 0.655 38.732 38.000 0.127 0.000 1.420 70 I HN 0.796 9.006 8.210 -0.000 0.000 0.575 71 S N 6.372 122.214 115.700 0.237 0.000 2.565 71 S HA 0.688 5.159 4.470 0.001 0.000 0.269 71 S C -0.931 173.845 174.600 0.293 0.000 1.153 71 S CA -1.113 57.217 58.200 0.218 0.000 0.835 71 S CB 1.923 65.232 63.200 0.182 0.000 1.122 71 S HN 0.704 9.014 8.310 -0.000 0.000 0.462 72 R N 0.136 120.771 120.500 0.226 0.000 2.725 72 R HA 0.454 4.794 4.340 0.001 0.000 0.277 72 R C -1.769 174.662 176.300 0.218 0.000 0.987 72 R CA -0.893 55.336 56.100 0.214 0.000 0.901 72 R CB 1.306 31.652 30.300 0.078 0.000 1.207 72 R HN 0.654 8.924 8.270 -0.000 0.000 0.463 73 D N 2.869 123.423 120.400 0.256 0.000 2.401 73 D HA 0.013 4.653 4.640 0.001 0.000 0.254 73 D C -0.119 176.238 176.300 0.096 0.000 1.192 73 D CA 0.515 54.614 54.000 0.167 0.000 0.885 73 D CB 0.721 41.623 40.800 0.171 0.000 1.147 73 D HN 0.090 8.460 8.370 -0.000 0.000 0.478 74 K N 0.792 121.232 120.400 0.067 0.000 2.511 74 K HA 0.125 4.445 4.320 0.001 0.000 0.280 74 K C 1.296 177.919 176.600 0.038 0.000 1.008 74 K CA 0.572 56.884 56.287 0.042 0.000 1.050 74 K CB 0.443 32.961 32.500 0.031 0.000 0.889 74 K HN 0.709 8.959 8.250 -0.000 0.000 0.484 75 G N 2.685 111.503 108.800 0.030 0.000 2.189 75 G HA2 -0.329 3.631 3.960 0.001 0.000 0.267 75 G HA3 -0.329 3.631 3.960 0.001 0.000 0.267 75 G C -0.121 174.802 174.900 0.038 0.000 0.975 75 G CA 0.619 45.736 45.100 0.029 0.000 0.644 75 G HN 0.555 8.845 8.290 -0.000 0.000 0.537 76 K N -0.220 120.211 120.400 0.051 0.000 2.221 76 K HA 0.446 4.767 4.320 0.001 0.000 0.243 76 K C -0.191 176.453 176.600 0.074 0.000 0.968 76 K CA -0.980 55.342 56.287 0.059 0.000 0.846 76 K CB 0.665 33.205 32.500 0.067 0.000 1.141 76 K HN -0.007 8.243 8.250 -0.000 0.000 0.434 77 N N 2.288 121.042 118.700 0.091 0.000 3.259 77 N HA 0.021 4.761 4.740 0.001 0.000 0.308 77 N C -0.850 174.687 175.510 0.045 0.000 1.334 77 N CA 0.133 53.260 53.050 0.128 0.000 1.202 77 N CB 0.144 38.762 38.487 0.218 0.000 1.485 77 N HN 0.602 8.982 8.380 -0.000 0.000 0.549 78 T N -3.336 111.208 114.554 -0.017 0.000 2.907 78 T HA 0.671 5.022 4.350 0.001 0.000 0.292 78 T C -0.463 174.067 174.700 -0.283 0.000 1.043 78 T CA -0.855 61.144 62.100 -0.168 0.000 1.003 78 T CB 2.403 71.201 68.868 -0.117 0.000 1.084 78 T HN -0.121 8.119 8.240 -0.000 0.000 0.483 79 V N 2.367 121.979 119.914 -0.504 0.000 2.969 79 V HA 0.711 4.832 4.120 0.001 0.000 0.304 79 V C -2.236 173.713 176.094 -0.242 0.000 1.192 79 V CA -0.872 61.249 62.300 -0.299 0.000 0.962 79 V CB 1.935 33.643 31.823 -0.191 0.000 1.045 79 V HN 1.008 9.198 8.190 -0.000 0.000 0.428 80 Y N 5.354 125.878 120.300 0.373 0.000 2.512 80 Y HA 0.783 5.334 4.550 0.001 0.000 0.348 80 Y C -0.579 175.455 175.900 0.222 0.000 0.990 80 Y CA -0.964 57.319 58.100 0.306 0.000 1.033 80 Y CB 2.199 40.743 38.460 0.142 0.000 1.259 80 Y HN 0.537 8.817 8.280 -0.000 0.000 0.461 81 L N 3.178 124.421 121.223 0.034 0.000 2.388 81 L HA 0.482 4.823 4.340 0.001 0.000 0.267 81 L C -0.453 176.316 176.870 -0.169 0.000 0.995 81 L CA -0.548 54.161 54.840 -0.219 0.000 0.864 81 L CB 0.930 42.475 42.059 -0.857 0.000 1.216 81 L HN 0.733 8.963 8.230 -0.000 0.000 0.430 85 S N -0.201 115.474 115.700 -0.041 0.000 3.378 85 S HA -0.214 4.256 4.470 0.001 0.000 0.365 85 S C 0.277 174.860 174.600 -0.029 0.000 0.951 85 S CA 0.200 58.381 58.200 -0.033 0.000 1.274 85 S CB -1.417 61.763 63.200 -0.032 0.000 0.915 85 S HN 0.279 8.589 8.310 -0.000 0.000 0.513 86 L N 1.055 122.260 121.223 -0.031 0.000 2.349 86 L HA 0.315 4.655 4.340 0.001 0.000 0.275 86 L C 0.781 177.645 176.870 -0.011 0.000 1.115 86 L CA 0.067 54.893 54.840 -0.024 0.000 0.820 86 L CB 0.653 42.688 42.059 -0.039 0.000 1.135 86 L HN 0.263 8.493 8.230 -0.000 0.000 0.445 87 K N 3.665 124.067 120.400 0.003 0.000 2.185 87 K HA 0.370 4.690 4.320 0.001 0.000 0.240 87 K C -1.831 174.779 176.600 0.017 0.000 0.983 87 K CA -1.678 54.614 56.287 0.008 0.000 0.873 87 K CB 0.984 33.491 32.500 0.011 0.000 1.118 87 K HN 0.177 8.427 8.250 -0.000 0.000 0.441 88 P HA -0.218 4.202 4.420 -0.000 0.000 0.220 88 P C 0.652 177.971 177.300 0.031 0.000 1.148 88 P CA 1.198 64.311 63.100 0.021 0.000 0.803 88 P CB 0.153 31.862 31.700 0.015 0.000 0.782 89 E N -0.474 119.744 120.200 0.030 0.000 2.347 89 E HA -0.147 4.204 4.350 0.001 0.000 0.196 89 E C 0.871 177.504 176.600 0.055 0.000 1.008 89 E CA 0.864 57.285 56.400 0.035 0.000 0.852 89 E CB -0.925 28.790 29.700 0.026 0.000 0.783 89 E HN 0.349 8.709 8.360 -0.000 0.000 0.505 90 D N 1.690 122.136 120.400 0.075 0.000 2.312 90 D HA -0.034 4.607 4.640 0.001 0.000 0.211 90 D C 0.031 176.453 176.300 0.203 0.000 0.964 90 D CA 0.560 54.648 54.000 0.146 0.000 0.877 90 D CB 0.003 40.882 40.800 0.131 0.000 0.924 90 D HN 0.089 8.459 8.370 -0.000 0.000 0.515 91 T N 1.733 116.363 114.554 0.126 0.000 2.778 91 T HA 0.301 4.652 4.350 0.001 0.000 0.282 91 T C 0.237 175.015 174.700 0.130 0.000 0.983 91 T CA 0.139 62.314 62.100 0.125 0.000 1.193 91 T CB 0.579 69.488 68.868 0.067 0.000 0.938 91 T HN 0.179 8.419 8.240 -0.000 0.000 0.523 92 A N 3.346 126.282 122.820 0.193 0.000 2.522 92 A HA 0.582 4.903 4.320 0.001 0.000 0.291 92 A C -0.221 177.453 177.584 0.151 0.000 1.039 92 A CA -1.066 51.022 52.037 0.085 0.000 0.643 92 A CB 0.637 19.582 19.000 -0.093 0.000 1.310 92 A HN 0.518 8.668 8.150 -0.000 0.000 0.436 93 T N 1.724 116.317 114.554 0.065 0.000 2.814 93 T HA 0.490 4.840 4.350 0.001 0.000 0.297 93 T C -1.031 173.629 174.700 -0.067 0.000 0.956 93 T CA 0.911 63.014 62.100 0.004 0.000 1.123 93 T CB -0.406 68.410 68.868 -0.086 0.000 0.902 93 T HN 0.310 8.550 8.240 -0.000 0.000 0.528 94 Y N 2.570 122.795 120.300 -0.126 0.000 2.326 94 Y HA 0.408 4.958 4.550 0.001 0.000 0.337 94 Y C -0.192 175.746 175.900 0.063 0.000 1.023 94 Y CA -1.148 56.998 58.100 0.076 0.000 1.143 94 Y CB 0.610 39.109 38.460 0.065 0.000 1.183 94 Y HN 0.562 8.842 8.280 -0.000 0.000 0.485 95 Y N 1.614 122.220 120.300 0.509 0.000 2.341 95 Y HA 0.398 4.948 4.550 0.001 0.000 0.337 95 Y C 0.127 176.196 175.900 0.281 0.000 1.014 95 Y CA -0.925 57.431 58.100 0.427 0.000 1.111 95 Y CB 1.297 40.035 38.460 0.462 0.000 1.194 95 Y HN 0.612 8.892 8.280 -0.000 0.000 0.462 96 c N 3.730 122.347 118.600 0.028 0.000 2.369 96 c HA 0.900 5.471 4.570 0.001 0.000 0.358 96 c C 0.060 173.867 174.090 -0.472 0.000 1.274 96 c CA -0.266 55.685 56.329 -0.629 0.000 1.935 96 c CB -1.520 40.509 42.510 -0.802 0.000 2.431 96 c HN 0.876 9.107 8.230 -0.000 0.000 0.545 97 A N 4.365 126.773 122.820 -0.687 0.000 2.435 97 A HA 0.959 5.279 4.320 0.001 0.000 0.304 97 A C -0.788 176.462 177.584 -0.556 0.000 1.064 97 A CA -0.095 51.368 52.037 -0.957 0.000 0.727 97 A CB 1.460 19.342 19.000 -1.863 0.000 1.284 97 A HN 1.925 10.075 8.150 -0.000 0.000 0.415 98 A N -0.125 122.435 122.820 -0.433 0.000 2.449 98 A HA 0.783 5.103 4.320 0.001 0.000 0.302 98 A C 0.581 177.847 177.584 -0.531 0.000 1.048 98 A CA 0.072 51.825 52.037 -0.474 0.000 0.708 98 A CB 1.013 19.377 19.000 -1.059 0.000 1.274 98 A HN 2.763 10.913 8.150 -0.000 0.000 0.410 99 G N 0.290 108.887 108.800 -0.338 0.000 2.144 99 G HA2 0.175 4.135 3.960 0.001 0.000 0.218 99 G HA3 0.175 4.135 3.960 0.001 0.000 0.218 99 G C 0.772 175.441 174.900 -0.385 0.000 0.988 99 G CA 0.614 45.626 45.100 -0.147 0.000 0.659 99 G HN 1.921 10.211 8.290 -0.000 0.000 0.522 100 G N -1.116 107.059 108.800 -1.043 0.000 3.039 100 G HA2 0.645 4.605 3.960 0.001 0.000 0.159 100 G HA3 0.645 4.605 3.960 0.001 0.000 0.159 100 G C -0.961 173.538 174.900 -0.668 0.000 1.284 100 G CA -0.557 43.856 45.100 -1.145 0.000 0.996 100 G HN 0.947 9.237 8.290 -0.000 0.000 0.592 101 Y N 0.827 120.727 120.300 -0.667 0.000 2.354 101 Y HA 0.417 4.967 4.550 0.001 0.000 0.330 101 Y C 0.542 176.160 175.900 -0.469 0.000 1.011 101 Y CA -0.620 57.151 58.100 -0.547 0.000 1.099 101 Y CB 0.618 38.894 38.460 -0.307 0.000 1.179 101 Y HN 0.999 9.279 8.280 -0.000 0.000 0.442 102 E N 2.456 121.824 120.200 -1.388 0.000 3.374 102 E HA -0.333 4.018 4.350 0.001 0.000 0.319 102 E C -0.635 175.844 176.600 -0.202 0.000 1.492 102 E CA 1.487 57.382 56.400 -0.841 0.000 1.899 102 E CB -0.837 28.336 29.700 -0.878 0.000 1.894 102 E HN 0.712 9.072 8.360 -0.000 0.000 0.484 103 L N 1.262 122.411 121.223 -0.123 0.000 3.036 103 L HA 0.217 4.557 4.340 0.001 0.000 0.237 103 L C 0.192 177.196 176.870 0.224 0.000 1.319 103 L CA -0.002 54.831 54.840 -0.010 0.000 1.112 103 L CB -0.161 41.813 42.059 -0.141 0.000 1.480 103 L HN 0.141 8.371 8.230 -0.000 0.000 0.506 104 R N 0.374 121.048 120.500 0.290 0.000 2.230 104 R HA 0.061 4.401 4.340 0.001 0.000 0.337 104 R C 0.774 177.291 176.300 0.361 0.000 1.063 104 R CA -0.353 55.906 56.100 0.266 0.000 0.935 104 R CB 0.962 31.369 30.300 0.178 0.000 1.121 104 R HN 0.183 8.453 8.270 -0.000 0.000 0.486 105 D N 3.306 123.885 120.400 0.298 0.000 2.106 105 D HA -0.225 4.416 4.640 0.001 0.000 0.191 105 D C 1.442 177.865 176.300 0.205 0.000 0.997 105 D CA 1.672 55.764 54.000 0.155 0.000 0.834 105 D CB 0.451 41.287 40.800 0.060 0.000 0.956 105 D HN 0.504 8.874 8.370 -0.000 0.000 0.448 106 R N 0.015 120.601 120.500 0.143 0.000 2.249 106 R HA -0.076 4.264 4.340 0.001 0.000 0.230 106 R C 2.055 178.437 176.300 0.137 0.000 1.121 106 R CA 1.650 57.817 56.100 0.111 0.000 0.997 106 R CB -0.878 29.458 30.300 0.059 0.000 0.867 106 R HN 0.172 8.442 8.270 -0.000 0.000 0.465 107 T N -3.333 111.324 114.554 0.171 0.000 3.065 107 T HA 0.064 4.414 4.350 0.001 0.000 0.252 107 T C -0.024 174.650 174.700 -0.043 0.000 1.099 107 T CA -0.211 61.922 62.100 0.053 0.000 1.063 107 T CB -0.089 68.788 68.868 0.014 0.000 0.948 107 T HN 0.168 8.408 8.240 -0.000 0.000 0.506 108 Y N 0.910 121.196 120.300 -0.023 0.000 2.313 108 Y HA 0.622 5.173 4.550 0.001 0.000 0.332 108 Y C 1.414 177.286 175.900 -0.046 0.000 1.071 108 Y CA -0.671 57.322 58.100 -0.178 0.000 1.169 108 Y CB 1.600 39.729 38.460 -0.551 0.000 1.192 108 Y HN 0.115 8.395 8.280 -0.000 0.000 0.487 109 G N 1.836 110.644 108.800 0.012 0.000 3.192 109 G HA2 0.073 4.033 3.960 0.001 0.000 0.239 109 G HA3 0.073 4.033 3.960 0.001 0.000 0.239 109 G C -0.033 174.889 174.900 0.037 0.000 1.084 109 G CA -0.111 45.040 45.100 0.086 0.000 0.784 109 G HN 0.369 8.659 8.290 -0.000 0.000 0.540 110 Q N 0.097 119.783 119.800 -0.189 0.000 2.333 110 Q HA 0.418 4.758 4.340 0.001 0.000 0.268 110 Q C -1.698 174.068 176.000 -0.391 0.000 1.007 110 Q CA -0.411 55.253 55.803 -0.231 0.000 0.810 110 Q CB 2.106 30.580 28.738 -0.440 0.000 1.264 110 Q HN 0.351 8.621 8.270 -0.000 0.000 0.452 111 W N 0.585 121.810 121.300 -0.124 0.000 2.785 111 W HA 0.608 5.269 4.660 0.000 0.000 0.333 111 W C 0.622 177.118 176.519 -0.039 0.000 1.062 111 W CA -0.768 56.517 57.345 -0.101 0.000 1.233 111 W CB 1.705 31.095 29.460 -0.116 0.000 1.413 111 W HN 0.690 8.870 8.180 -0.000 0.000 0.489 112 G N 0.768 109.683 108.800 0.192 0.000 2.616 112 G HA2 0.142 4.102 3.960 0.001 0.000 0.268 112 G HA3 0.142 4.102 3.960 0.001 0.000 0.268 112 G C 0.315 175.368 174.900 0.255 0.000 1.213 112 G CA -0.385 44.810 45.100 0.158 0.000 0.926 112 G HN 0.641 8.931 8.290 -0.000 0.000 0.523 113 Q N -0.554 119.349 119.800 0.172 0.000 2.297 113 Q HA 0.247 4.587 4.340 0.001 0.000 0.204 113 Q C 1.147 177.233 176.000 0.144 0.000 0.962 113 Q CA 0.861 56.764 55.803 0.167 0.000 0.879 113 Q CB 0.126 28.924 28.738 0.099 0.000 0.947 113 Q HN 0.998 9.268 8.270 -0.000 0.000 0.462 114 G N 0.105 108.926 108.800 0.036 0.000 2.885 114 G HA2 -0.112 3.849 3.960 0.001 0.000 0.685 114 G HA3 -0.112 3.849 3.960 0.001 0.000 0.685 114 G C -0.773 174.052 174.900 -0.125 0.000 1.216 114 G CA -0.849 44.065 45.100 -0.310 0.000 0.790 114 G HN -0.042 8.248 8.290 -0.000 0.000 0.631 115 T N 2.071 116.584 114.554 -0.067 0.000 2.791 115 T HA 0.509 4.859 4.350 0.001 0.000 0.288 115 T C 0.287 174.997 174.700 0.016 0.000 0.999 115 T CA -0.356 61.751 62.100 0.011 0.000 0.952 115 T CB 1.601 70.508 68.868 0.065 0.000 0.938 115 T HN 0.859 9.099 8.240 -0.000 0.000 0.444 116 Q N 3.190 122.994 119.800 0.006 0.000 2.297 116 Q HA 0.358 4.698 4.340 0.001 0.000 0.267 116 Q C -1.118 174.897 176.000 0.025 0.000 1.006 116 Q CA -0.008 55.814 55.803 0.033 0.000 0.896 116 Q CB 0.376 29.125 28.738 0.019 0.000 1.186 116 Q HN 0.468 8.738 8.270 -0.000 0.000 0.392 117 V N 4.610 124.566 119.914 0.070 0.000 2.487 117 V HA 0.531 4.652 4.120 0.001 0.000 0.298 117 V C -0.524 175.598 176.094 0.047 0.000 1.028 117 V CA -0.691 61.605 62.300 -0.007 0.000 0.860 117 V CB 2.050 33.770 31.823 -0.173 0.000 0.991 117 V HN 0.894 9.084 8.190 -0.000 0.000 0.427 118 T N 4.143 118.704 114.554 0.012 0.000 2.840 118 T HA 0.513 4.863 4.350 0.001 0.000 0.287 118 T C -0.463 174.241 174.700 0.007 0.000 0.991 118 T CA -0.393 61.720 62.100 0.022 0.000 0.964 118 T CB 1.611 70.488 68.868 0.016 0.000 0.954 118 T HN 0.324 8.564 8.240 -0.000 0.000 0.438 119 V N 3.891 123.814 119.914 0.015 0.000 2.266 119 V HA 0.325 4.445 4.120 0.001 0.000 0.271 119 V C 0.667 176.764 176.094 0.006 0.000 1.032 119 V CA -0.996 61.306 62.300 0.004 0.000 0.806 119 V CB 0.526 32.354 31.823 0.008 0.000 1.052 119 V HN 1.061 9.251 8.190 -0.000 0.000 0.449 120 S N 3.397 119.098 115.700 0.001 0.000 2.572 120 S HA 0.404 4.874 4.470 0.001 0.000 0.279 120 S C 0.553 175.153 174.600 0.000 0.000 1.341 120 S CA -0.161 58.040 58.200 0.002 0.000 1.043 120 S CB 1.142 64.342 63.200 -0.001 0.000 0.887 120 S HN 0.927 9.237 8.310 -0.000 0.000 0.516 121 S N 0.000 115.701 115.700 0.001 0.000 2.498 121 S HA 0.000 4.470 4.470 0.001 0.000 0.327 121 S CA 0.000 58.200 58.200 0.000 0.000 1.107 121 S CB 0.000 63.201 63.200 0.002 0.000 0.593 121 S HN 0.000 8.310 8.310 -0.000 0.000 0.517