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 3sic_1_I DATA FIRST_RESID 7 DATA SEQUENCE YAPSALVLTV GKGVSATTAA PERAVTLTcA PGPSGTHPAA GSAcADLAAV DATA SEQUENCE GGDLNALTRG EDVMcPKVYD PVLLTVDGVW QGKRVSYERV FSNEcEMNAH DATA SEQUENCE GSSVFAF 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 7 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 7 Y C 0.000 175.855 175.900 -0.074 0.000 1.272 7 Y CA 0.000 58.067 58.100 -0.055 0.000 1.940 7 Y CB 0.000 38.435 38.460 -0.042 0.000 1.050 8 A N 6.153 128.759 122.820 -0.356 0.000 2.302 8 A HA 0.733 5.054 4.320 0.001 0.000 0.295 8 A C -2.793 174.556 177.584 -0.393 0.000 1.235 8 A CA -1.750 50.008 52.037 -0.465 0.000 0.876 8 A CB 0.032 18.798 19.000 -0.390 0.000 1.133 8 A HN 0.464 8.614 8.150 0.000 0.000 0.533 9 P HA 0.290 4.710 4.420 0.000 0.000 0.277 9 P C -0.622 176.547 177.300 -0.218 0.000 1.354 9 P CA 0.240 63.210 63.100 -0.217 0.000 0.891 9 P CB 0.959 32.573 31.700 -0.143 0.000 1.058 10 S N 2.299 117.884 115.700 -0.192 0.000 2.720 10 S HA 0.785 5.255 4.470 0.001 0.000 0.278 10 S C -1.487 173.044 174.600 -0.115 0.000 1.172 10 S CA -0.408 57.660 58.200 -0.219 0.000 1.019 10 S CB 0.424 63.395 63.200 -0.382 0.000 1.049 10 S HN 0.408 8.718 8.310 0.000 0.000 0.483 11 A N 4.723 127.509 122.820 -0.057 0.000 2.530 11 A HA 0.701 5.022 4.320 0.001 0.000 0.297 11 A C -1.869 175.729 177.584 0.024 0.000 1.059 11 A CA -0.499 51.528 52.037 -0.015 0.000 0.782 11 A CB 0.721 19.716 19.000 -0.009 0.000 1.301 11 A HN 0.713 8.863 8.150 0.000 0.000 0.394 12 L N 1.762 123.007 121.223 0.037 0.000 2.350 12 L HA 0.888 5.229 4.340 0.001 0.000 0.260 12 L C -0.494 176.406 176.870 0.050 0.000 1.015 12 L CA -1.323 53.556 54.840 0.067 0.000 0.821 12 L CB 2.439 44.562 42.059 0.106 0.000 1.370 12 L HN 0.866 9.096 8.230 0.000 0.000 0.416 13 V N 0.250 120.200 119.914 0.061 0.000 2.638 13 V HA 0.689 4.810 4.120 0.001 0.000 0.306 13 V C -1.191 174.942 176.094 0.065 0.000 1.052 13 V CA -0.627 61.697 62.300 0.039 0.000 0.885 13 V CB 1.765 33.608 31.823 0.033 0.000 0.999 13 V HN 0.511 8.701 8.190 0.000 0.000 0.424 14 L N 4.744 125.980 121.223 0.022 0.000 2.346 14 L HA 0.930 5.270 4.340 0.001 0.000 0.276 14 L C 0.483 177.459 176.870 0.178 0.000 1.006 14 L CA -0.122 54.774 54.840 0.093 0.000 0.817 14 L CB 2.097 44.163 42.059 0.011 0.000 1.272 14 L HN 1.051 9.281 8.230 0.000 0.000 0.421 15 T N -0.353 114.355 114.554 0.258 0.000 2.906 15 T HA 0.880 5.231 4.350 0.001 0.000 0.295 15 T C -1.090 173.718 174.700 0.182 0.000 1.075 15 T CA -0.878 61.364 62.100 0.236 0.000 1.005 15 T CB 2.040 70.974 68.868 0.110 0.000 1.136 15 T HN 0.488 8.728 8.240 0.000 0.000 0.498 16 V N 0.248 120.200 119.914 0.064 0.000 2.932 16 V HA 0.902 5.023 4.120 0.001 0.000 0.307 16 V C -0.475 175.574 176.094 -0.075 0.000 1.147 16 V CA 0.351 62.602 62.300 -0.082 0.000 0.951 16 V CB 1.787 33.428 31.823 -0.304 0.000 1.031 16 V HN 1.622 9.812 8.190 0.000 0.000 0.426 17 G N 4.242 112.997 108.800 -0.075 0.000 2.703 17 G HA2 0.462 4.422 3.960 0.001 0.000 0.294 17 G HA3 0.462 4.422 3.960 0.001 0.000 0.294 17 G C -1.644 173.214 174.900 -0.071 0.000 1.451 17 G CA -0.943 44.117 45.100 -0.066 0.000 0.869 17 G HN 0.629 8.919 8.290 0.000 0.000 0.516 18 K N 0.450 120.806 120.400 -0.073 0.000 2.472 18 K HA 0.537 4.858 4.320 0.001 0.000 0.280 18 K C 0.591 177.148 176.600 -0.070 0.000 1.028 18 K CA 0.799 57.037 56.287 -0.082 0.000 1.045 18 K CB 0.739 33.191 32.500 -0.079 0.000 0.902 18 K HN 1.597 9.847 8.250 0.000 0.000 0.478 19 G N -0.302 108.450 108.800 -0.080 0.000 2.369 19 G HA2 -0.038 3.923 3.960 0.001 0.000 0.307 19 G HA3 -0.038 3.923 3.960 0.001 0.000 0.307 19 G C -0.784 174.082 174.900 -0.057 0.000 1.327 19 G CA -0.443 44.620 45.100 -0.062 0.000 0.963 19 G HN 0.318 8.608 8.290 0.000 0.000 0.590 20 V N 0.302 120.192 119.914 -0.040 0.000 3.477 20 V HA 0.573 4.694 4.120 0.001 0.000 0.297 20 V C 0.681 176.749 176.094 -0.043 0.000 1.433 20 V CA 1.629 63.909 62.300 -0.033 0.000 1.052 20 V CB -0.037 31.786 31.823 -0.000 0.000 0.895 20 V HN 1.706 9.896 8.190 0.000 0.000 0.438 21 S N -1.588 114.086 115.700 -0.043 0.000 2.570 21 S HA 0.751 5.222 4.470 0.001 0.000 0.270 21 S C 0.833 175.409 174.600 -0.041 0.000 1.149 21 S CA -0.073 58.100 58.200 -0.045 0.000 0.837 21 S CB 1.530 64.710 63.200 -0.034 0.000 1.124 21 S HN 0.506 8.816 8.310 0.000 0.000 0.465 22 A N 1.970 124.765 122.820 -0.041 0.000 1.883 22 A HA 0.037 4.357 4.320 0.001 0.000 0.226 22 A C 1.013 178.584 177.584 -0.022 0.000 1.512 22 A CA 2.313 54.331 52.037 -0.032 0.000 0.738 22 A CB -1.490 17.495 19.000 -0.025 0.000 0.848 22 A HN 1.427 9.577 8.150 0.000 0.000 0.477 23 T N -1.161 113.382 114.554 -0.017 0.000 3.170 23 T HA 0.541 4.891 4.350 0.001 0.000 0.315 23 T C -0.566 174.126 174.700 -0.013 0.000 0.967 23 T CA 0.214 62.306 62.100 -0.014 0.000 1.024 23 T CB 1.372 70.236 68.868 -0.008 0.000 1.018 23 T HN 1.094 9.334 8.240 0.000 0.000 0.449 24 T N -1.333 113.212 114.554 -0.014 0.000 5.400 24 T HA 0.459 4.809 4.350 0.001 0.000 0.310 24 T C -0.211 174.477 174.700 -0.021 0.000 0.919 24 T CA -0.115 61.976 62.100 -0.015 0.000 0.419 24 T CB -1.021 67.839 68.868 -0.014 0.000 0.482 24 T HN 1.226 9.466 8.240 0.000 0.000 0.210 25 A N 0.637 123.445 122.820 -0.021 0.000 3.068 25 A HA 0.808 5.128 4.320 0.001 0.000 0.269 25 A C 0.400 177.971 177.584 -0.021 0.000 1.259 25 A CA -0.091 51.930 52.037 -0.027 0.000 0.938 25 A CB -0.281 18.699 19.000 -0.034 0.000 1.433 25 A HN 1.709 9.859 8.150 0.000 0.000 0.664 26 A N 2.036 124.846 122.820 -0.018 0.000 2.587 26 A HA 0.497 4.817 4.320 0.001 0.000 0.235 26 A C -2.240 175.338 177.584 -0.011 0.000 1.044 26 A CA -0.105 51.925 52.037 -0.012 0.000 0.754 26 A CB -0.555 18.438 19.000 -0.012 0.000 0.968 26 A HN 0.421 8.571 8.150 0.000 0.000 0.509 27 P HA 0.205 4.625 4.420 0.000 0.000 0.280 27 P C 0.245 177.550 177.300 0.010 0.000 1.300 27 P CA -0.038 63.068 63.100 0.010 0.000 0.785 27 P CB 1.005 32.720 31.700 0.025 0.000 0.874 28 E N 3.487 123.687 120.200 -0.001 0.000 2.251 28 E HA 0.042 4.392 4.350 0.001 0.000 0.194 28 E C 0.011 176.618 176.600 0.012 0.000 0.964 28 E CA 0.324 56.719 56.400 -0.007 0.000 0.868 28 E CB 0.331 30.009 29.700 -0.036 0.000 0.828 28 E HN 0.185 8.545 8.360 0.000 0.000 0.481 29 R N -0.260 120.262 120.500 0.037 0.000 2.725 29 R HA 0.740 5.081 4.340 0.001 0.000 0.277 29 R C -1.675 174.771 176.300 0.243 0.000 0.987 29 R CA -0.101 56.074 56.100 0.125 0.000 0.901 29 R CB 2.459 32.814 30.300 0.091 0.000 1.207 29 R HN 0.158 8.428 8.270 0.000 0.000 0.463 30 A N 1.503 124.462 122.820 0.231 0.000 2.437 30 A HA 0.675 4.996 4.320 0.001 0.000 0.293 30 A C -1.118 176.477 177.584 0.018 0.000 1.038 30 A CA -0.684 51.441 52.037 0.147 0.000 0.708 30 A CB 1.220 20.267 19.000 0.078 0.000 1.251 30 A HN 0.583 8.733 8.150 0.000 0.000 0.409 31 V N -0.372 119.444 119.914 -0.163 0.000 3.126 31 V HA 0.999 5.119 4.120 0.001 0.000 0.314 31 V C -0.157 175.852 176.094 -0.141 0.000 1.138 31 V CA -0.091 62.065 62.300 -0.241 0.000 1.034 31 V CB 1.609 33.122 31.823 -0.516 0.000 1.075 31 V HN 1.597 9.787 8.190 0.000 0.000 0.442 32 T N 0.672 115.180 114.554 -0.077 0.000 2.893 32 T HA 0.827 5.177 4.350 0.001 0.000 0.291 32 T C -1.144 173.561 174.700 0.009 0.000 1.028 32 T CA -0.588 61.500 62.100 -0.021 0.000 0.995 32 T CB 1.568 70.433 68.868 -0.006 0.000 1.051 32 T HN 1.476 9.716 8.240 0.000 0.000 0.470 33 L N 1.567 122.803 121.223 0.021 0.000 2.445 33 L HA 0.816 5.156 4.340 0.001 0.000 0.262 33 L C -1.125 175.740 176.870 -0.009 0.000 0.974 33 L CA -0.075 54.776 54.840 0.017 0.000 0.822 33 L CB 2.586 44.671 42.059 0.044 0.000 1.339 33 L HN 0.982 9.212 8.230 0.000 0.000 0.409 34 T N 3.022 117.557 114.554 -0.033 0.000 2.921 34 T HA 0.313 4.664 4.350 0.001 0.000 0.297 34 T C 0.119 174.772 174.700 -0.079 0.000 1.013 34 T CA -0.428 61.639 62.100 -0.056 0.000 0.990 34 T CB 1.383 70.224 68.868 -0.044 0.000 1.023 34 T HN 0.741 8.981 8.240 0.000 0.000 0.447 35 c N 1.645 120.173 118.600 -0.120 0.000 2.820 35 c HA 0.624 5.194 4.570 0.001 0.000 0.323 35 c C 1.440 175.438 174.090 -0.153 0.000 1.279 35 c CA -0.278 55.970 56.329 -0.136 0.000 1.790 35 c CB -0.510 41.899 42.510 -0.168 0.000 2.328 35 c HN 0.956 9.186 8.230 0.000 0.000 0.579 36 A N 1.926 124.642 122.820 -0.174 0.000 2.288 36 A HA 0.630 4.950 4.320 0.001 0.000 0.320 36 A C -1.250 176.279 177.584 -0.093 0.000 1.217 36 A CA -0.817 51.126 52.037 -0.157 0.000 0.840 36 A CB 0.654 19.520 19.000 -0.224 0.000 1.179 36 A HN 0.288 8.438 8.150 0.000 0.000 0.504 37 P HA 0.101 4.521 4.420 0.000 0.000 0.217 37 P C 0.819 178.078 177.300 -0.068 0.000 1.154 37 P CA 1.308 64.369 63.100 -0.065 0.000 0.841 37 P CB 0.215 31.893 31.700 -0.036 0.000 0.790 38 G N -0.173 108.594 108.800 -0.055 0.000 2.473 38 G HA2 0.552 4.513 3.960 0.001 0.000 0.321 38 G HA3 0.552 4.513 3.960 0.001 0.000 0.321 38 G C -3.074 171.793 174.900 -0.054 0.000 1.200 38 G CA -1.759 43.312 45.100 -0.049 0.000 0.963 38 G HN -0.150 8.140 8.290 0.000 0.000 0.483 39 P HA 0.207 4.627 4.420 0.000 0.000 0.267 39 P C -0.033 177.241 177.300 -0.043 0.000 1.209 39 P CA 0.130 63.196 63.100 -0.056 0.000 0.763 39 P CB 1.173 32.837 31.700 -0.059 0.000 0.816 40 S N 1.770 117.445 115.700 -0.041 0.000 2.929 40 S HA 0.904 5.374 4.470 0.001 0.000 0.311 40 S C -0.079 174.512 174.600 -0.014 0.000 1.213 40 S CA -0.199 57.987 58.200 -0.023 0.000 0.908 40 S CB 1.131 64.321 63.200 -0.018 0.000 1.287 40 S HN 0.786 9.096 8.310 0.000 0.000 0.594 41 G N 0.249 109.048 108.800 -0.001 0.000 2.498 41 G HA2 0.265 4.225 3.960 0.001 0.000 0.651 41 G HA3 0.265 4.225 3.960 0.001 0.000 0.651 41 G C -0.235 174.680 174.900 0.024 0.000 1.284 41 G CA -0.080 45.026 45.100 0.010 0.000 0.950 41 G HN 2.015 10.305 8.290 0.000 0.000 0.511 42 T N -1.922 112.644 114.554 0.019 0.000 3.162 42 T HA 0.589 4.939 4.350 0.001 0.000 0.316 42 T C -0.167 174.546 174.700 0.022 0.000 1.182 42 T CA 0.343 62.452 62.100 0.015 0.000 1.015 42 T CB 0.157 69.022 68.868 -0.004 0.000 1.089 42 T HN 1.263 9.503 8.240 0.000 0.000 0.646 43 H N 3.299 122.336 119.070 -0.055 0.000 3.149 43 H HA 0.359 4.910 4.556 -0.007 0.000 0.334 43 H C -2.294 173.023 175.328 -0.017 0.000 1.000 43 H CA -1.952 54.053 56.048 -0.072 0.000 1.415 43 H CB 2.180 31.884 29.762 -0.098 0.000 1.819 43 H HN 0.213 8.493 8.280 0.000 0.000 0.486 44 P HA 0.105 4.525 4.420 0.000 0.000 0.251 44 P C -0.438 176.995 177.300 0.222 0.000 1.251 44 P CA 0.654 63.857 63.100 0.171 0.000 0.763 44 P CB 0.206 31.973 31.700 0.111 0.000 1.067 45 A N -0.979 122.061 122.820 0.366 0.000 3.024 45 A HA 0.567 4.887 4.320 0.001 0.000 0.251 45 A C 1.089 178.533 177.584 -0.233 0.000 1.267 45 A CA 0.149 52.257 52.037 0.118 0.000 1.050 45 A CB -0.303 18.799 19.000 0.170 0.000 1.400 45 A HN 0.063 8.213 8.150 0.000 0.000 0.756 46 A N 0.561 123.277 122.820 -0.174 0.000 1.840 46 A HA 0.292 4.613 4.320 0.001 0.000 0.214 46 A C 2.252 179.723 177.584 -0.188 0.000 1.198 46 A CA 2.267 54.156 52.037 -0.246 0.000 0.608 46 A CB -1.059 17.886 19.000 -0.093 0.000 0.839 46 A HN 1.619 9.769 8.150 0.000 0.000 0.443 47 G N -0.989 107.748 108.800 -0.105 0.000 2.475 47 G HA2 -0.198 3.763 3.960 0.001 0.000 0.220 47 G HA3 -0.198 3.763 3.960 0.001 0.000 0.220 47 G C 1.857 176.712 174.900 -0.075 0.000 1.125 47 G CA 1.558 46.614 45.100 -0.073 0.000 0.755 47 G HN 0.484 8.774 8.290 0.000 0.000 0.565 48 S N 0.091 115.735 115.700 -0.093 0.000 2.356 48 S HA 0.244 4.714 4.470 0.001 0.000 0.219 48 S C 2.813 177.353 174.600 -0.100 0.000 1.036 48 S CA 0.940 59.094 58.200 -0.076 0.000 0.965 48 S CB -0.331 62.839 63.200 -0.051 0.000 0.864 48 S HN 0.548 8.858 8.310 0.000 0.000 0.471 49 A N 0.673 123.383 122.820 -0.184 0.000 1.892 49 A HA -0.209 4.111 4.320 0.001 0.000 0.218 49 A C 2.412 179.939 177.584 -0.095 0.000 1.188 49 A CA 1.934 53.861 52.037 -0.185 0.000 0.631 49 A CB -1.469 17.298 19.000 -0.389 0.000 0.822 49 A HN 0.647 8.797 8.150 0.000 0.000 0.447 50 c N -1.195 117.346 118.600 -0.097 0.000 2.398 50 c HA -0.044 4.527 4.570 0.001 0.000 0.276 50 c C 3.347 177.454 174.090 0.029 0.000 1.222 50 c CA 0.986 57.306 56.329 -0.014 0.000 1.746 50 c CB -1.488 40.994 42.510 -0.047 0.000 2.039 50 c HN 0.725 8.955 8.230 0.000 0.000 0.470 51 A N 0.136 122.949 122.820 -0.013 0.000 1.892 51 A HA -0.257 4.063 4.320 0.001 0.000 0.218 51 A C 1.948 179.532 177.584 -0.000 0.000 1.188 51 A CA 2.282 54.317 52.037 -0.004 0.000 0.631 51 A CB -0.733 18.253 19.000 -0.023 0.000 0.822 51 A HN 0.632 8.782 8.150 0.000 0.000 0.447 52 D N -0.042 120.343 120.400 -0.025 0.000 2.095 52 D HA -0.157 4.483 4.640 0.001 0.000 0.192 52 D C 2.057 178.333 176.300 -0.040 0.000 0.990 52 D CA 1.799 55.771 54.000 -0.047 0.000 0.836 52 D CB -0.333 40.416 40.800 -0.085 0.000 0.979 52 D HN 0.436 8.806 8.370 0.000 0.000 0.447 53 L N 1.120 122.339 121.223 -0.006 0.000 1.997 53 L HA -0.259 4.082 4.340 0.001 0.000 0.216 53 L C 2.759 179.629 176.870 -0.001 0.000 1.074 53 L CA 1.600 56.436 54.840 -0.008 0.000 0.763 53 L CB -0.782 41.394 42.059 0.196 0.000 0.890 53 L HN -0.020 8.210 8.230 0.000 0.000 0.434 54 A N 0.308 123.237 122.820 0.182 0.000 1.863 54 A HA -0.345 3.975 4.320 0.001 0.000 0.218 54 A C 2.550 180.150 177.584 0.027 0.000 1.233 54 A CA 2.937 55.097 52.037 0.206 0.000 0.655 54 A CB -1.317 17.787 19.000 0.173 0.000 0.839 54 A HN 0.470 8.620 8.150 0.000 0.000 0.454 55 A N -1.043 121.777 122.820 0.000 0.000 1.883 55 A HA -0.272 4.049 4.320 0.001 0.000 0.226 55 A C 2.039 179.578 177.584 -0.076 0.000 1.512 55 A CA 3.413 55.429 52.037 -0.034 0.000 0.738 55 A CB -1.594 17.382 19.000 -0.040 0.000 0.848 55 A HN 1.057 9.207 8.150 0.000 0.000 0.477 56 V N -0.621 119.224 119.914 -0.115 0.000 3.510 56 V HA 0.339 4.460 4.120 0.001 0.000 0.270 56 V C 1.528 177.464 176.094 -0.262 0.000 1.201 56 V CA 0.496 62.700 62.300 -0.159 0.000 1.166 56 V CB -1.875 29.851 31.823 -0.160 0.000 0.825 56 V HN 1.751 9.941 8.190 0.000 0.000 0.484 57 G N 1.015 109.617 108.800 -0.329 0.000 2.367 57 G HA2 0.020 3.980 3.960 0.001 0.000 0.295 57 G HA3 0.020 3.980 3.960 0.001 0.000 0.295 57 G C 0.915 175.202 174.900 -1.021 0.000 1.019 57 G CA 0.181 44.908 45.100 -0.622 0.000 1.224 57 G HN 1.682 9.972 8.290 0.000 0.000 0.510 58 G N -0.033 108.006 108.800 -1.269 0.000 2.380 58 G HA2 -0.279 3.681 3.960 0.001 0.000 0.298 58 G HA3 -0.279 3.681 3.960 0.001 0.000 0.298 58 G C 0.379 174.894 174.900 -0.642 0.000 0.989 58 G CA 1.065 45.378 45.100 -1.311 0.000 0.836 58 G HN 1.270 9.560 8.290 0.000 0.000 0.511 59 D N 0.600 120.725 120.400 -0.457 0.000 2.479 59 D HA 0.356 4.997 4.640 0.001 0.000 0.218 59 D C 1.080 177.215 176.300 -0.275 0.000 1.131 59 D CA -0.719 53.099 54.000 -0.303 0.000 0.916 59 D CB -0.002 40.658 40.800 -0.234 0.000 1.022 59 D HN -0.001 8.369 8.370 0.000 0.000 0.515 60 L N 3.602 124.616 121.223 -0.348 0.000 2.514 60 L HA 0.105 4.446 4.340 0.001 0.000 0.280 60 L C 1.496 178.117 176.870 -0.415 0.000 1.223 60 L CA 0.909 55.399 54.840 -0.583 0.000 0.864 60 L CB 0.056 41.438 42.059 -1.129 0.000 1.118 60 L HN 0.708 8.938 8.230 0.000 0.000 0.494 61 N N 0.674 119.228 118.700 -0.244 0.000 2.951 61 N HA -0.131 4.609 4.740 0.001 0.000 0.177 61 N C 0.241 175.751 175.510 -0.000 0.000 1.080 61 N CA 0.817 53.854 53.050 -0.020 0.000 1.041 61 N CB -0.389 38.095 38.487 -0.005 0.000 0.981 61 N HN 0.672 9.052 8.380 0.000 0.000 0.554 62 A N 0.617 123.415 122.820 -0.037 0.000 2.674 62 A HA 0.490 4.810 4.320 0.001 0.000 0.286 62 A C -0.332 177.248 177.584 -0.006 0.000 0.980 62 A CA -0.135 51.891 52.037 -0.018 0.000 1.028 62 A CB 0.371 19.337 19.000 -0.058 0.000 1.199 62 A HN 0.067 8.217 8.150 0.000 0.000 0.499 63 L N 2.517 123.768 121.223 0.047 0.000 2.589 63 L HA 0.277 4.617 4.340 0.001 0.000 0.244 63 L C 1.042 177.995 176.870 0.138 0.000 1.159 63 L CA 0.176 55.048 54.840 0.053 0.000 1.074 63 L CB -0.029 42.046 42.059 0.026 0.000 1.391 63 L HN 0.467 8.697 8.230 0.000 0.000 0.423 64 T N -0.557 114.042 114.554 0.076 0.000 2.781 64 T HA -0.122 4.228 4.350 0.001 0.000 0.270 64 T C 1.279 175.992 174.700 0.023 0.000 1.022 64 T CA 0.370 62.507 62.100 0.062 0.000 1.144 64 T CB 0.602 69.479 68.868 0.015 0.000 1.039 64 T HN 0.642 8.882 8.240 0.000 0.000 0.494 65 R N 2.573 123.032 120.500 -0.067 0.000 0.631 65 R HA 0.141 4.482 4.340 0.001 0.000 0.045 65 R C 2.026 178.233 176.300 -0.156 0.000 0.423 65 R CA 1.353 57.260 56.100 -0.321 0.000 2.169 65 R CB -0.938 29.123 30.300 -0.398 0.000 0.471 65 R HN 0.868 9.138 8.270 0.000 0.000 0.808 66 G N -2.200 106.524 108.800 -0.126 0.000 2.687 66 G HA2 0.030 3.991 3.960 0.001 0.000 0.222 66 G HA3 0.030 3.991 3.960 0.001 0.000 0.222 66 G C -0.008 174.867 174.900 -0.041 0.000 1.445 66 G CA 0.665 45.723 45.100 -0.071 0.000 0.836 66 G HN 0.597 8.887 8.290 0.000 0.000 0.598 67 E N -0.615 119.567 120.200 -0.031 0.000 4.646 67 E HA -0.199 4.152 4.350 0.001 0.000 0.164 67 E C 1.053 177.645 176.600 -0.013 0.000 0.971 67 E CA 1.849 58.238 56.400 -0.017 0.000 2.508 67 E CB -1.412 28.279 29.700 -0.015 0.000 1.645 67 E HN 0.483 8.843 8.360 0.000 0.000 0.567 68 D N 0.301 120.691 120.400 -0.016 0.000 2.417 68 D HA 0.153 4.793 4.640 0.001 0.000 0.207 68 D C 0.077 176.371 176.300 -0.010 0.000 1.075 68 D CA 0.792 54.785 54.000 -0.012 0.000 0.851 68 D CB 1.058 41.851 40.800 -0.012 0.000 0.976 68 D HN 0.059 8.429 8.370 0.000 0.000 0.505 69 V N 0.317 120.223 119.914 -0.014 0.000 2.680 69 V HA 0.533 4.654 4.120 0.001 0.000 0.309 69 V C -1.014 175.077 176.094 -0.006 0.000 1.052 69 V CA -0.781 61.513 62.300 -0.010 0.000 0.908 69 V CB 1.777 33.592 31.823 -0.012 0.000 1.001 69 V HN -0.136 8.054 8.190 0.000 0.000 0.431 70 M N 5.078 124.678 119.600 -0.000 0.000 2.363 70 M HA 0.531 5.011 4.480 0.001 0.000 0.343 70 M C -0.693 175.612 176.300 0.009 0.000 1.165 70 M CA -0.141 55.163 55.300 0.006 0.000 1.046 70 M CB 1.480 34.084 32.600 0.007 0.000 1.648 70 M HN 0.746 9.036 8.290 0.000 0.000 0.452 71 c N 2.275 120.885 118.600 0.016 0.000 2.719 71 c HA 0.713 5.284 4.570 0.001 0.000 0.327 71 c C -2.050 172.055 174.090 0.024 0.000 1.238 71 c CA -0.977 55.364 56.329 0.020 0.000 1.727 71 c CB 1.840 44.368 42.510 0.031 0.000 2.256 71 c HN 0.584 8.814 8.230 0.000 0.000 0.489 72 P HA 0.170 4.590 4.420 0.000 0.000 0.272 72 P C -0.241 177.082 177.300 0.039 0.000 1.223 72 P CA 0.009 63.124 63.100 0.025 0.000 0.784 72 P CB 0.393 32.103 31.700 0.018 0.000 0.923 73 K N 1.195 121.620 120.400 0.042 0.000 2.827 73 K HA 0.162 4.482 4.320 0.001 0.000 0.222 73 K C 0.135 176.779 176.600 0.074 0.000 1.114 73 K CA -0.274 56.048 56.287 0.059 0.000 1.206 73 K CB -0.394 32.135 32.500 0.048 0.000 1.035 73 K HN 0.356 8.606 8.250 0.000 0.000 0.464 74 V N -0.989 118.964 119.914 0.066 0.000 2.715 74 V HA 0.144 4.264 4.120 0.001 0.000 0.299 74 V C -0.364 175.805 176.094 0.125 0.000 1.054 74 V CA -0.603 61.741 62.300 0.074 0.000 1.077 74 V CB 0.423 32.265 31.823 0.031 0.000 0.972 74 V HN 0.307 8.497 8.190 0.000 0.000 0.484 75 Y N 4.313 124.619 120.300 0.010 0.000 2.504 75 Y HA 0.613 5.164 4.550 0.002 0.000 0.339 75 Y C -0.272 175.632 175.900 0.006 0.000 0.974 75 Y CA -0.962 57.145 58.100 0.011 0.000 1.232 75 Y CB 0.848 39.313 38.460 0.009 0.000 1.108 75 Y HN 0.940 9.220 8.280 0.000 0.000 0.509 76 D N 8.671 128.796 120.400 -0.457 0.000 2.714 76 D HA 0.245 4.886 4.640 0.001 0.000 0.264 76 D C -2.996 173.084 176.300 -0.366 0.000 1.231 76 D CA -1.852 51.917 54.000 -0.385 0.000 0.802 76 D CB 1.069 41.766 40.800 -0.173 0.000 1.319 76 D HN 0.228 8.598 8.370 0.000 0.000 0.528 77 P HA 0.019 4.439 4.420 0.000 0.000 0.266 77 P C -0.378 176.829 177.300 -0.155 0.000 1.193 77 P CA -0.280 62.638 63.100 -0.304 0.000 0.770 77 P CB 1.322 32.843 31.700 -0.299 0.000 0.836 78 V N 4.131 124.007 119.914 -0.065 0.000 2.638 78 V HA 0.333 4.454 4.120 0.001 0.000 0.306 78 V C -0.338 175.756 176.094 -0.000 0.000 1.052 78 V CA -0.974 61.299 62.300 -0.045 0.000 0.885 78 V CB 1.951 33.739 31.823 -0.058 0.000 0.999 78 V HN 0.390 8.580 8.190 0.000 0.000 0.424 79 L N 6.726 127.926 121.223 -0.038 0.000 2.282 79 L HA 0.694 5.035 4.340 0.001 0.000 0.288 79 L C -0.797 176.050 176.870 -0.038 0.000 1.033 79 L CA -0.128 54.687 54.840 -0.043 0.000 0.807 79 L CB 1.433 43.455 42.059 -0.061 0.000 1.209 79 L HN 0.685 8.915 8.230 0.000 0.000 0.423 80 L N 5.095 126.302 121.223 -0.027 0.000 2.329 80 L HA 0.793 5.134 4.340 0.001 0.000 0.279 80 L C -0.388 176.460 176.870 -0.037 0.000 1.014 80 L CA 0.217 55.037 54.840 -0.034 0.000 0.814 80 L CB 1.965 43.988 42.059 -0.060 0.000 1.257 80 L HN 0.780 9.010 8.230 0.000 0.000 0.424 81 T N 2.038 116.614 114.554 0.038 0.000 2.876 81 T HA 0.777 5.128 4.350 0.001 0.000 0.289 81 T C -1.005 173.787 174.700 0.154 0.000 1.014 81 T CA -0.681 61.455 62.100 0.060 0.000 0.986 81 T CB 1.563 70.456 68.868 0.042 0.000 1.021 81 T HN 0.429 8.669 8.240 0.000 0.000 0.458 82 V N 3.439 123.475 119.914 0.204 0.000 2.409 82 V HA 0.478 4.599 4.120 0.001 0.000 0.290 82 V C -0.921 175.278 176.094 0.174 0.000 1.017 82 V CA -0.754 61.684 62.300 0.230 0.000 0.841 82 V CB 1.459 33.485 31.823 0.338 0.000 1.003 82 V HN 0.982 9.172 8.190 0.000 0.000 0.426 83 D N 3.287 123.764 120.400 0.128 0.000 2.362 83 D HA 0.794 5.435 4.640 0.001 0.000 0.247 83 D C 0.318 176.674 176.300 0.093 0.000 1.050 83 D CA 0.209 54.270 54.000 0.102 0.000 0.839 83 D CB 2.893 43.739 40.800 0.076 0.000 1.283 83 D HN 0.808 9.178 8.370 0.000 0.000 0.477 84 G N 0.003 108.858 108.800 0.091 0.000 2.441 84 G HA2 0.339 4.299 3.960 0.001 0.000 0.222 84 G HA3 0.339 4.299 3.960 0.001 0.000 0.222 84 G C -1.455 173.497 174.900 0.086 0.000 1.254 84 G CA -0.091 45.057 45.100 0.080 0.000 0.959 84 G HN 0.599 8.889 8.290 0.000 0.000 0.474 85 V N -3.858 116.105 119.914 0.082 0.000 2.925 85 V HA 0.903 5.023 4.120 0.001 0.000 0.311 85 V C -1.510 174.653 176.094 0.115 0.000 1.104 85 V CA -0.980 61.372 62.300 0.087 0.000 0.954 85 V CB 2.112 33.958 31.823 0.038 0.000 1.022 85 V HN 1.274 9.464 8.190 0.000 0.000 0.427 86 W N 4.706 125.993 121.300 -0.022 0.000 2.715 86 W HA 0.590 5.253 4.660 0.005 0.000 0.331 86 W C 0.252 176.739 176.519 -0.053 0.000 1.031 86 W CA -0.351 56.972 57.345 -0.036 0.000 1.237 86 W CB 1.998 31.440 29.460 -0.031 0.000 1.378 86 W HN 1.096 9.276 8.180 0.000 0.000 0.454 87 Q N 4.479 124.086 119.800 -0.321 0.000 2.434 87 Q HA -0.193 4.148 4.340 0.001 0.000 0.299 87 Q C 0.742 176.718 176.000 -0.039 0.000 1.286 87 Q CA 2.183 57.882 55.803 -0.174 0.000 0.872 87 Q CB -1.395 27.434 28.738 0.153 0.000 1.193 87 Q HN 1.598 9.868 8.270 0.000 0.000 0.466 88 G N -0.027 108.721 108.800 -0.088 0.000 2.225 88 G HA2 -0.406 3.554 3.960 0.001 0.000 0.267 88 G HA3 -0.406 3.554 3.960 0.001 0.000 0.267 88 G C -0.086 174.834 174.900 0.035 0.000 1.024 88 G CA 0.770 45.844 45.100 -0.043 0.000 0.784 88 G HN 0.903 9.193 8.290 0.000 0.000 0.507 89 K N 0.008 120.462 120.400 0.091 0.000 2.244 89 K HA 0.621 4.941 4.320 0.001 0.000 0.260 89 K C 0.684 177.348 176.600 0.107 0.000 0.951 89 K CA -1.130 55.217 56.287 0.100 0.000 0.826 89 K CB 1.002 33.570 32.500 0.114 0.000 1.108 89 K HN 0.174 8.424 8.250 0.000 0.000 0.433 90 R N 2.039 122.586 120.500 0.079 0.000 2.590 90 R HA 0.213 4.553 4.340 0.001 0.000 0.274 90 R C -0.720 175.631 176.300 0.085 0.000 1.061 90 R CA -0.326 55.819 56.100 0.075 0.000 1.081 90 R CB 1.027 31.362 30.300 0.059 0.000 0.984 90 R HN 0.356 8.626 8.270 0.000 0.000 0.448 91 V N 1.811 121.782 119.914 0.094 0.000 2.686 91 V HA 0.296 4.416 4.120 0.001 0.000 0.306 91 V C -0.780 175.380 176.094 0.111 0.000 1.065 91 V CA -0.558 61.805 62.300 0.105 0.000 0.894 91 V CB 2.141 34.040 31.823 0.127 0.000 1.004 91 V HN 0.964 9.154 8.190 0.000 0.000 0.424 92 S N 4.162 119.936 115.700 0.123 0.000 2.385 92 S HA 0.466 4.937 4.470 0.001 0.000 0.191 92 S C -1.220 173.481 174.600 0.169 0.000 1.196 92 S CA -0.580 57.695 58.200 0.124 0.000 1.178 92 S CB 0.441 63.689 63.200 0.080 0.000 1.258 92 S HN 0.715 9.025 8.310 0.000 0.000 0.430 93 Y N 1.743 122.072 120.300 0.048 0.000 2.453 93 Y HA 0.768 5.318 4.550 -0.000 0.000 0.326 93 Y C -0.115 175.800 175.900 0.026 0.000 1.186 93 Y CA -0.630 57.493 58.100 0.039 0.000 1.200 93 Y CB 1.393 39.892 38.460 0.066 0.000 1.247 93 Y HN 0.774 9.054 8.280 0.000 0.000 0.482 94 E N 4.395 124.267 120.200 -0.546 0.000 2.352 94 E HA 0.440 4.791 4.350 0.001 0.000 0.280 94 E C -1.824 174.305 176.600 -0.786 0.000 0.930 94 E CA -0.942 55.156 56.400 -0.503 0.000 0.765 94 E CB 1.543 31.096 29.700 -0.245 0.000 1.219 94 E HN 0.683 9.043 8.360 0.000 0.000 0.434 95 R N 2.336 122.471 120.500 -0.608 0.000 2.633 95 R HA 0.233 4.573 4.340 0.001 0.000 0.255 95 R C -1.732 174.257 176.300 -0.519 0.000 1.106 95 R CA -0.442 55.261 56.100 -0.662 0.000 0.959 95 R CB 1.548 31.299 30.300 -0.915 0.000 1.259 95 R HN 0.384 8.654 8.270 0.000 0.000 0.453 96 V N 1.447 121.087 119.914 -0.456 0.000 2.370 96 V HA 0.645 4.765 4.120 0.001 0.000 0.279 96 V C -0.399 175.498 176.094 -0.329 0.000 1.029 96 V CA -0.700 61.446 62.300 -0.258 0.000 0.870 96 V CB 0.661 32.406 31.823 -0.130 0.000 0.984 96 V HN 0.419 8.609 8.190 0.000 0.000 0.451 97 F N 2.724 122.624 119.950 -0.083 0.000 2.422 97 F HA 0.514 5.042 4.527 0.001 0.000 0.333 97 F C 1.733 177.531 175.800 -0.004 0.000 1.095 97 F CA -0.383 57.602 58.000 -0.025 0.000 1.038 97 F CB 2.060 41.048 39.000 -0.020 0.000 1.156 97 F HN 0.659 8.959 8.300 0.000 0.000 0.483 98 S N 0.613 116.458 115.700 0.242 0.000 2.469 98 S HA -0.075 4.396 4.470 0.001 0.000 0.238 98 S C 0.167 174.806 174.600 0.065 0.000 0.998 98 S CA 1.125 59.455 58.200 0.217 0.000 0.957 98 S CB -1.055 62.331 63.200 0.310 0.000 0.764 98 S HN 0.862 9.172 8.310 0.000 0.000 0.514 99 N N -0.706 118.036 118.700 0.069 0.000 3.261 99 N HA 0.169 4.910 4.740 0.001 0.000 0.248 99 N C -0.090 175.417 175.510 -0.006 0.000 1.498 99 N CA -0.420 52.626 53.050 -0.008 0.000 0.884 99 N CB 0.422 38.907 38.487 -0.003 0.000 1.428 99 N HN 0.026 8.406 8.380 0.000 0.000 0.517 100 E N -0.797 119.371 120.200 -0.054 0.000 2.299 100 E HA -0.032 4.319 4.350 0.001 0.000 0.193 100 E C 1.130 177.673 176.600 -0.094 0.000 0.998 100 E CA 0.682 57.019 56.400 -0.105 0.000 0.851 100 E CB -0.033 29.595 29.700 -0.120 0.000 0.795 100 E HN 0.568 8.928 8.360 0.000 0.000 0.492 101 c N 1.124 119.698 118.600 -0.043 0.000 2.446 101 c HA -0.067 4.504 4.570 0.001 0.000 0.277 101 c C 2.437 176.525 174.090 -0.002 0.000 1.275 101 c CA 0.931 57.247 56.329 -0.021 0.000 1.727 101 c CB -0.713 41.796 42.510 -0.003 0.000 2.010 101 c HN 0.449 8.679 8.230 0.000 0.000 0.486 102 E N 0.497 120.718 120.200 0.036 0.000 2.038 102 E HA -0.249 4.101 4.350 0.001 0.000 0.195 102 E C 2.105 178.758 176.600 0.089 0.000 1.000 102 E CA 1.694 58.173 56.400 0.130 0.000 0.803 102 E CB -0.846 28.998 29.700 0.240 0.000 0.750 102 E HN 0.810 9.170 8.360 0.000 0.000 0.448 103 M N 0.953 120.419 119.600 -0.224 0.000 2.110 103 M HA -0.290 4.191 4.480 0.001 0.000 0.257 103 M C 1.666 177.812 176.300 -0.257 0.000 1.071 103 M CA 2.071 56.851 55.300 -0.865 0.000 1.096 103 M CB -0.294 31.803 32.600 -0.839 0.000 1.300 103 M HN 0.057 8.347 8.290 0.000 0.000 0.411 104 N N 0.002 118.643 118.700 -0.099 0.000 2.223 104 N HA -0.078 4.663 4.740 0.001 0.000 0.185 104 N C 1.452 176.994 175.510 0.052 0.000 1.016 104 N CA 1.073 54.139 53.050 0.026 0.000 0.863 104 N CB -0.260 38.224 38.487 -0.005 0.000 0.983 104 N HN 0.476 8.856 8.380 0.000 0.000 0.429 105 A N 0.129 122.963 122.820 0.022 0.000 2.235 105 A HA -0.062 4.259 4.320 0.001 0.000 0.208 105 A C 1.440 178.984 177.584 -0.067 0.000 1.172 105 A CA 0.614 52.637 52.037 -0.023 0.000 0.786 105 A CB -0.346 18.626 19.000 -0.046 0.000 0.804 105 A HN 0.342 8.492 8.150 0.000 0.000 0.479 106 H N -0.320 118.790 119.070 0.067 0.000 2.287 106 H HA -0.012 4.544 4.556 -0.000 0.000 0.309 106 H C 2.318 177.652 175.328 0.010 0.000 1.059 106 H CA 1.574 57.703 56.048 0.136 0.000 1.357 106 H CB -0.493 29.473 29.762 0.340 0.000 1.409 106 H HN 0.455 8.735 8.280 0.000 0.000 0.515 107 G N -0.581 108.197 108.800 -0.036 0.000 2.707 107 G HA2 -0.080 3.880 3.960 0.001 0.000 0.204 107 G HA3 -0.080 3.880 3.960 0.001 0.000 0.204 107 G C 1.407 176.242 174.900 -0.109 0.000 1.435 107 G CA 2.305 47.242 45.100 -0.272 0.000 0.890 107 G HN 0.555 8.845 8.290 0.000 0.000 0.552 108 S N -3.853 111.790 115.700 -0.094 0.000 2.453 108 S HA -0.011 4.460 4.470 0.001 0.000 0.185 108 S C 1.317 175.908 174.600 -0.016 0.000 0.794 108 S CA 1.168 59.343 58.200 -0.043 0.000 1.376 108 S CB -0.698 62.477 63.200 -0.042 0.000 0.954 108 S HN 1.221 9.531 8.310 0.000 0.000 0.339 109 S N 0.547 116.224 115.700 -0.039 0.000 2.560 109 S HA 0.350 4.820 4.470 0.001 0.000 0.281 109 S C 1.271 175.926 174.600 0.091 0.000 1.075 109 S CA 0.650 58.871 58.200 0.035 0.000 1.295 109 S CB 0.168 63.366 63.200 -0.003 0.000 1.156 109 S HN 0.433 8.743 8.310 0.000 0.000 0.627 110 V N 1.463 121.329 119.914 -0.079 0.000 2.287 110 V HA 0.009 4.130 4.120 0.001 0.000 0.248 110 V C 0.577 176.935 176.094 0.440 0.000 1.053 110 V CA 1.371 63.685 62.300 0.023 0.000 1.027 110 V CB -0.961 30.662 31.823 -0.335 0.000 0.646 110 V HN 0.626 8.816 8.190 0.000 0.000 0.447 111 F N 0.570 120.688 119.950 0.280 0.000 2.329 111 F HA 0.768 5.294 4.527 -0.003 0.000 0.362 111 F C 0.418 176.326 175.800 0.179 0.000 1.113 111 F CA -1.434 56.720 58.000 0.257 0.000 1.212 111 F CB -0.071 38.984 39.000 0.091 0.000 1.509 111 F HN -0.007 8.293 8.300 0.000 0.000 0.546 112 A N 3.078 126.123 122.820 0.374 0.000 2.709 112 A HA 0.594 4.915 4.320 0.001 0.000 0.241 112 A C -0.803 176.942 177.584 0.268 0.000 0.879 112 A CA -0.262 51.933 52.037 0.263 0.000 1.120 112 A CB -0.043 19.111 19.000 0.258 0.000 1.226 112 A HN 0.561 8.711 8.150 0.000 0.000 0.468 113 F N 0.000 119.957 119.950 0.012 0.000 2.286 113 F HA 0.000 4.534 4.527 0.011 0.000 0.279 113 F CA 0.000 57.964 58.000 -0.060 0.000 1.383 113 F CB 0.000 38.877 39.000 -0.205 0.000 1.145 113 F HN 0.000 8.300 8.300 0.000 0.000 0.574