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 2yuz_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLKI LTPLTDQTVN LGKEICLKCE ISENIPGKWT KNGLPVQESD DATA SEQUENCE RLKVVQKGRI HKLVIANALT EDEGDYVFAP DAYNVTLPAK VHVISGPSSG 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 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.945 3.960 -0.024 0.000 0.244 1 G C 0.000 174.890 174.900 -0.017 0.000 0.946 1 G CA 0.000 45.087 45.100 -0.021 0.000 0.502 2 S N 1.500 117.194 115.700 -0.011 0.000 2.555 2 S HA -0.030 4.441 4.470 0.002 0.000 0.293 2 S C 0.060 174.663 174.600 0.005 0.000 1.248 2 S CA 0.444 58.644 58.200 0.000 0.000 1.096 2 S CB 0.800 64.003 63.200 0.005 0.000 0.881 2 S HN -0.030 8.274 8.310 -0.011 0.000 0.498 3 S N 8.062 123.769 115.700 0.012 0.000 3.039 3 S HA 0.267 4.742 4.470 0.008 0.000 0.251 3 S C -0.368 174.242 174.600 0.018 0.000 1.064 3 S CA 0.341 58.548 58.200 0.012 0.000 0.822 3 S CB 1.848 65.053 63.200 0.009 0.000 0.802 3 S HN 0.425 8.746 8.310 0.018 0.000 0.519 4 G N 1.369 110.187 108.800 0.029 0.000 3.405 4 G HA2 0.309 4.282 3.960 0.022 0.000 0.318 4 G HA3 0.309 4.285 3.960 0.028 0.000 0.318 4 G C -0.953 173.975 174.900 0.047 0.000 1.597 4 G CA -0.030 45.089 45.100 0.031 0.000 1.022 4 G HN -0.539 7.773 8.290 0.037 0.000 0.506 5 S N 2.559 118.284 115.700 0.041 0.000 3.486 5 S HA -0.342 4.154 4.470 0.044 0.000 0.371 5 S C -0.354 174.306 174.600 0.100 0.000 1.001 5 S CA 0.632 58.863 58.200 0.051 0.000 1.164 5 S CB -0.486 62.732 63.200 0.030 0.000 0.911 5 S HN 0.283 8.612 8.310 0.031 0.000 0.472 6 S N -0.777 114.994 115.700 0.118 0.000 2.634 6 S HA 0.273 4.963 4.470 0.367 0.000 0.296 6 S C -1.328 173.325 174.600 0.087 0.000 1.104 6 S CA -0.888 57.437 58.200 0.208 0.000 0.920 6 S CB 2.922 66.250 63.200 0.212 0.000 1.111 6 S HN -0.762 7.584 8.310 0.077 0.010 0.493 7 G N 0.445 109.251 108.800 0.010 0.000 5.072 7 G HA2 0.080 4.006 3.960 -0.057 0.000 0.208 7 G HA3 0.080 4.038 3.960 -0.002 0.000 0.208 7 G C -1.588 173.190 174.900 -0.203 0.000 0.804 7 G CA 0.009 45.071 45.100 -0.064 0.000 0.619 7 G HN 0.208 8.486 8.290 -0.020 0.000 0.427 8 L N 0.520 121.511 121.223 -0.385 0.000 2.272 8 L HA 0.209 4.337 4.340 -0.352 0.000 0.289 8 L C -0.723 176.017 176.870 -0.217 0.000 1.032 8 L CA -0.483 54.102 54.840 -0.424 0.000 0.810 8 L CB 1.119 42.735 42.059 -0.737 0.000 1.205 8 L HN -0.465 7.543 8.230 -0.371 0.000 0.422 9 K N 6.229 126.543 120.400 -0.143 0.000 2.264 9 K HA 0.142 4.410 4.320 -0.087 0.000 0.277 9 K C -0.957 175.595 176.600 -0.080 0.000 1.067 9 K CA -1.576 54.656 56.287 -0.091 0.000 0.900 9 K CB 0.427 32.889 32.500 -0.062 0.000 1.124 9 K HN 0.347 8.515 8.250 -0.137 0.000 0.469 10 I N 5.873 126.399 120.570 -0.074 0.000 2.471 10 I HA -0.178 3.947 4.170 -0.074 0.000 0.294 10 I C 0.435 176.522 176.117 -0.051 0.000 1.123 10 I CA 0.461 61.721 61.300 -0.067 0.000 1.336 10 I CB -0.902 37.059 38.000 -0.065 0.000 1.430 10 I HN 0.647 8.813 8.210 -0.073 0.000 0.533 11 L N 8.666 129.862 121.223 -0.046 0.000 1.993 11 L HA -0.137 4.184 4.340 -0.031 0.000 0.206 11 L C 0.554 177.405 176.870 -0.032 0.000 1.074 11 L CA 2.222 57.041 54.840 -0.034 0.000 0.746 11 L CB 0.490 42.533 42.059 -0.027 0.000 0.896 11 L HN 0.441 8.642 8.230 -0.049 0.000 0.435 12 T N -1.236 113.296 114.554 -0.038 0.000 3.155 12 T HA 0.378 4.711 4.350 -0.028 0.000 0.384 12 T C -2.304 172.366 174.700 -0.050 0.000 1.351 12 T CA -2.787 59.292 62.100 -0.035 0.000 1.198 12 T CB 0.738 69.591 68.868 -0.026 0.000 1.106 12 T HN -0.582 7.633 8.240 -0.043 0.000 0.564 13 P HA -0.035 4.330 4.420 -0.091 0.000 0.272 13 P C -0.666 176.610 177.300 -0.039 0.000 1.230 13 P CA -0.602 62.463 63.100 -0.058 0.000 0.788 13 P CB 0.714 32.390 31.700 -0.039 0.000 0.949 14 L N -0.107 121.092 121.223 -0.040 0.000 2.529 14 L HA -0.138 4.209 4.340 0.013 0.000 0.287 14 L C 0.871 177.748 176.870 0.012 0.000 1.241 14 L CA 0.699 55.542 54.840 0.005 0.000 0.857 14 L CB 0.299 42.385 42.059 0.045 0.000 1.113 14 L HN 0.023 8.212 8.230 -0.069 0.000 0.504 15 T N -1.711 112.852 114.554 0.015 0.000 2.841 15 T HA 0.195 4.553 4.350 0.013 0.000 0.283 15 T C -0.209 174.498 174.700 0.010 0.000 1.000 15 T CA -1.744 60.363 62.100 0.011 0.000 0.977 15 T CB 2.273 71.144 68.868 0.005 0.000 0.979 15 T HN 0.101 8.352 8.240 0.019 0.000 0.446 16 D N 2.907 123.317 120.400 0.017 0.000 2.586 16 D HA -0.221 4.622 4.640 0.011 -0.196 0.234 16 D C -0.275 176.029 176.300 0.007 0.000 1.132 16 D CA 0.558 54.568 54.000 0.017 0.000 0.860 16 D CB 0.122 40.945 40.800 0.038 0.000 1.159 16 D HN 0.203 8.585 8.370 0.021 0.000 0.490 17 Q N 4.050 123.841 119.800 -0.015 0.000 2.331 17 Q HA 0.312 4.647 4.340 -0.009 0.000 0.267 17 Q C -1.243 174.756 176.000 -0.002 0.000 1.006 17 Q CA -1.474 54.316 55.803 -0.023 0.000 0.818 17 Q CB 3.344 32.041 28.738 -0.067 0.000 1.276 17 Q HN -0.063 8.189 8.270 -0.030 0.000 0.450 18 T N 6.251 120.818 114.554 0.022 0.000 2.890 18 T HA 0.553 5.102 4.350 0.068 -0.158 0.295 18 T C -0.869 173.850 174.700 0.031 0.000 0.993 18 T CA -0.579 61.554 62.100 0.054 0.000 0.979 18 T CB 1.279 70.201 68.868 0.091 0.000 0.967 18 T HN 0.293 8.542 8.240 0.015 0.000 0.441 19 V N 3.385 123.315 119.914 0.027 0.000 3.167 19 V HA 0.563 4.691 4.120 0.013 0.000 0.310 19 V C -2.238 173.870 176.094 0.022 0.000 1.207 19 V CA -3.350 58.959 62.300 0.015 0.000 1.059 19 V CB 2.257 34.078 31.823 -0.003 0.000 1.079 19 V HN 0.102 8.313 8.190 0.035 0.000 0.446 20 N N -1.149 117.560 118.700 0.014 0.000 2.463 20 N HA 0.300 5.128 4.740 0.022 -0.075 0.270 20 N C -0.837 174.681 175.510 0.014 0.000 1.205 20 N CA -0.561 52.498 53.050 0.015 0.000 0.974 20 N CB 0.399 38.891 38.487 0.010 0.000 1.197 20 N HN -0.048 8.337 8.380 0.008 0.000 0.504 21 L N 0.862 122.094 121.223 0.016 0.000 2.584 21 L HA -0.459 4.025 4.340 0.018 -0.133 0.272 21 L C 1.109 177.984 176.870 0.008 0.000 1.195 21 L CA 1.811 56.660 54.840 0.015 0.000 0.920 21 L CB -0.553 41.515 42.059 0.015 0.000 1.173 21 L HN -0.309 7.932 8.230 0.017 0.000 0.489 22 G N 5.510 114.313 108.800 0.006 0.000 2.397 22 G HA2 -0.325 3.635 3.960 0.001 0.000 0.211 22 G HA3 -0.325 3.635 3.960 0.001 0.000 0.211 22 G C -0.150 174.747 174.900 -0.004 0.000 1.077 22 G CA -0.113 44.987 45.100 0.001 0.000 0.649 22 G HN 0.415 8.605 8.290 0.008 0.104 0.511 23 K N 1.812 122.209 120.400 -0.004 0.000 2.552 23 K HA -0.308 4.006 4.320 -0.010 0.000 0.276 23 K C -0.993 175.596 176.600 -0.018 0.000 0.960 23 K CA 0.679 56.959 56.287 -0.010 0.000 0.961 23 K CB 0.369 32.864 32.500 -0.009 0.000 0.902 23 K HN -0.472 7.698 8.250 -0.000 0.080 0.515 24 E N 2.794 122.979 120.200 -0.024 0.000 2.052 24 E HA 0.099 4.589 4.350 -0.034 -0.160 0.283 24 E C -0.205 176.364 176.600 -0.051 0.000 1.071 24 E CA -1.167 55.212 56.400 -0.035 0.000 0.851 24 E CB 0.374 30.055 29.700 -0.032 0.000 1.066 24 E HN 0.172 8.519 8.360 -0.021 0.000 0.396 25 I N 4.623 125.154 120.570 -0.065 0.000 2.948 25 I HA -0.181 3.933 4.170 -0.092 0.000 0.290 25 I C -0.866 175.180 176.117 -0.118 0.000 1.226 25 I CA 0.396 61.635 61.300 -0.101 0.000 1.413 25 I CB 0.085 38.005 38.000 -0.134 0.000 1.352 25 I HN -0.249 7.927 8.210 -0.057 0.000 0.597 26 C N 2.030 121.250 119.300 -0.133 0.000 2.985 26 C HA 0.528 5.057 4.460 -0.134 -0.150 0.332 26 C C -1.733 173.180 174.990 -0.128 0.000 1.164 26 C CA -1.836 57.110 59.018 -0.120 0.000 1.347 26 C CB 3.542 31.239 27.740 -0.073 0.000 1.764 26 C HN 0.069 8.214 8.230 -0.140 0.000 0.489 27 L N 2.521 123.674 121.223 -0.116 0.000 2.611 27 L HA 0.243 4.573 4.340 -0.017 0.000 0.263 27 L C -2.036 174.883 176.870 0.082 0.000 0.969 27 L CA -0.142 54.677 54.840 -0.035 0.000 0.894 27 L CB 3.039 45.051 42.059 -0.078 0.000 1.229 27 L HN 0.254 8.410 8.230 -0.124 0.000 0.416 28 K N 5.395 125.842 120.400 0.079 0.000 2.270 28 K HA 0.812 5.420 4.320 0.146 -0.200 0.255 28 K C -0.897 175.739 176.600 0.060 0.000 0.936 28 K CA -1.261 55.080 56.287 0.089 0.000 0.809 28 K CB 2.556 35.077 32.500 0.036 0.000 1.131 28 K HN 0.078 8.353 8.250 0.043 0.000 0.427 29 C N 2.807 122.126 119.300 0.032 0.000 2.782 29 C HA 0.887 5.478 4.460 -0.050 -0.161 0.328 29 C C -2.224 172.725 174.990 -0.067 0.000 1.145 29 C CA -2.639 56.337 59.018 -0.070 0.000 1.358 29 C CB 3.945 31.550 27.740 -0.225 0.000 1.841 29 C HN 0.479 8.755 8.230 0.077 0.000 0.477 30 E N 3.482 123.646 120.200 -0.060 0.000 2.235 30 E HA 0.873 5.352 4.350 -0.008 -0.133 0.265 30 E C -0.976 175.596 176.600 -0.046 0.000 0.940 30 E CA -2.450 53.930 56.400 -0.033 0.000 0.819 30 E CB 3.861 33.548 29.700 -0.022 0.000 1.206 30 E HN 0.623 8.823 8.360 -0.062 0.123 0.409 31 I N -3.697 116.864 120.570 -0.016 0.000 2.994 31 I HA 0.491 4.633 4.170 -0.047 0.000 0.306 31 I C -0.909 175.202 176.117 -0.011 0.000 1.195 31 I CA -1.806 59.480 61.300 -0.024 0.000 1.001 31 I CB 3.575 41.570 38.000 -0.009 0.000 1.244 31 I HN 0.022 8.235 8.210 0.005 0.000 0.437 32 S N 3.403 119.084 115.700 -0.031 0.000 3.122 32 S HA -0.088 4.375 4.470 -0.011 0.000 0.249 32 S C -0.866 173.730 174.600 -0.007 0.000 1.334 32 S CA 0.461 58.648 58.200 -0.022 0.000 1.251 32 S CB -0.903 62.275 63.200 -0.037 0.000 1.034 32 S HN 0.331 8.609 8.310 -0.053 0.000 0.478 33 E N -0.028 120.186 120.200 0.024 0.000 2.396 33 E HA 0.081 4.467 4.350 0.061 0.000 0.280 33 E C -3.003 173.653 176.600 0.093 0.000 1.065 33 E CA -0.254 56.186 56.400 0.067 0.000 0.831 33 E CB 3.316 33.074 29.700 0.098 0.000 1.272 33 E HN -0.382 7.877 8.360 0.026 0.116 0.443 34 N N 3.061 121.820 118.700 0.098 0.000 2.816 34 N HA 0.055 4.843 4.740 0.079 0.000 0.236 34 N C -1.296 174.283 175.510 0.115 0.000 1.076 34 N CA -0.276 52.825 53.050 0.086 0.000 0.902 34 N CB -0.768 37.750 38.487 0.051 0.000 1.149 34 N HN 0.252 8.692 8.380 0.099 0.000 0.506 35 I N -0.881 119.793 120.570 0.174 0.000 2.827 35 I HA 0.586 4.834 4.170 0.130 0.000 0.298 35 I C -2.843 173.441 176.117 0.278 0.000 1.235 35 I CA -3.758 57.654 61.300 0.187 0.000 1.021 35 I CB 2.587 40.707 38.000 0.200 0.000 1.259 35 I HN -0.602 7.735 8.210 0.211 0.000 0.427 36 P HA 0.214 4.889 4.420 0.425 0.000 0.271 36 P C -0.898 176.574 177.300 0.287 0.000 1.218 36 P CA -0.035 63.248 63.100 0.305 0.000 0.780 36 P CB 1.115 32.912 31.700 0.163 0.000 0.901 37 G N -1.825 107.182 108.800 0.345 0.000 2.694 37 G HA2 0.571 4.465 3.960 -0.242 0.000 0.290 37 G HA3 0.571 4.251 3.960 -0.466 0.000 0.290 37 G C -2.311 172.455 174.900 -0.223 0.000 1.386 37 G CA -0.928 44.065 45.100 -0.178 0.000 0.872 37 G HN -0.027 8.629 8.290 0.610 0.000 0.475 38 K N -0.409 119.638 120.400 -0.588 0.000 2.328 38 K HA 0.521 4.895 4.320 0.090 0.000 0.246 38 K C -1.556 174.801 176.600 -0.405 0.000 0.955 38 K CA -1.632 54.511 56.287 -0.241 0.000 0.817 38 K CB 3.759 36.187 32.500 -0.120 0.000 1.208 38 K HN 0.492 8.208 8.250 -0.891 0.000 0.432 39 W N -0.775 120.496 121.300 -0.048 0.000 2.509 39 W HA 0.385 5.176 4.660 0.052 -0.100 0.351 39 W C -0.287 176.236 176.519 0.005 0.000 1.107 39 W CA -1.180 56.197 57.345 0.054 0.000 1.264 39 W CB 2.521 32.097 29.460 0.194 0.000 1.312 39 W HN 0.229 8.710 8.180 0.501 0.000 0.608 40 T N -3.556 111.143 114.554 0.242 0.000 3.032 40 T HA 0.665 5.215 4.350 0.078 -0.153 0.312 40 T C -1.933 172.783 174.700 0.027 0.000 1.078 40 T CA -1.164 60.990 62.100 0.090 0.000 1.028 40 T CB 2.852 71.728 68.868 0.013 0.000 1.091 40 T HN 0.961 9.303 8.240 0.322 0.091 0.457 41 K N 4.088 124.437 120.400 -0.085 0.000 2.259 41 K HA 0.491 4.799 4.320 -0.300 -0.168 0.252 41 K C 0.080 176.585 176.600 -0.158 0.000 0.936 41 K CA -1.860 54.274 56.287 -0.256 0.000 0.810 41 K CB 2.855 35.075 32.500 -0.467 0.000 1.143 41 K HN 0.349 8.566 8.250 -0.055 0.000 0.427 42 N N 5.803 124.413 118.700 -0.150 0.000 2.686 42 N HA -0.378 4.322 4.740 -0.068 0.000 0.249 42 N C -0.303 175.174 175.510 -0.056 0.000 1.082 42 N CA 1.268 54.266 53.050 -0.086 0.000 0.725 42 N CB -1.769 36.668 38.487 -0.084 0.000 1.009 42 N HN 0.902 9.170 8.380 -0.187 0.000 0.545 43 G N -6.185 102.586 108.800 -0.048 0.000 2.289 43 G HA2 -0.406 3.537 3.960 -0.028 0.000 0.280 43 G HA3 -0.406 3.537 3.960 -0.027 0.000 0.280 43 G C -1.579 173.302 174.900 -0.032 0.000 1.089 43 G CA 0.302 45.382 45.100 -0.033 0.000 0.939 43 G HN 0.302 8.534 8.290 -0.053 0.027 0.499 44 L N -4.790 116.412 121.223 -0.035 0.000 2.506 44 L HA 0.541 4.868 4.340 -0.022 0.000 0.257 44 L C -2.901 173.960 176.870 -0.014 0.000 0.964 44 L CA -3.120 51.704 54.840 -0.027 0.000 0.836 44 L CB 1.864 43.903 42.059 -0.033 0.000 1.384 44 L HN -0.511 7.622 8.230 -0.041 0.072 0.410 45 P HA 0.075 4.510 4.420 0.024 0.000 0.268 45 P C -0.826 176.489 177.300 0.025 0.000 1.282 45 P CA -0.641 62.468 63.100 0.015 0.000 0.880 45 P CB -0.732 30.973 31.700 0.008 0.000 0.971 46 V N 3.722 123.666 119.914 0.050 0.000 2.752 46 V HA -0.300 3.830 4.120 0.016 0.000 0.306 46 V C -0.293 175.828 176.094 0.045 0.000 1.099 46 V CA 1.331 63.661 62.300 0.050 0.000 1.240 46 V CB 0.220 32.105 31.823 0.102 0.000 0.887 46 V HN -0.195 8.038 8.190 0.073 0.000 0.499 47 Q N 5.764 125.579 119.800 0.026 0.000 2.235 47 Q HA 0.092 4.447 4.340 0.025 0.000 0.250 47 Q C -1.131 174.881 176.000 0.020 0.000 0.909 47 Q CA -0.213 55.603 55.803 0.021 0.000 0.910 47 Q CB 0.995 29.740 28.738 0.012 0.000 1.223 47 Q HN -0.043 8.238 8.270 0.017 0.000 0.432 48 E N 2.228 122.440 120.200 0.020 0.000 2.222 48 E HA 0.093 4.447 4.350 0.006 0.000 0.272 48 E C -1.159 175.446 176.600 0.008 0.000 0.982 48 E CA -0.472 55.937 56.400 0.014 0.000 0.842 48 E CB 1.578 31.292 29.700 0.024 0.000 1.144 48 E HN 0.129 8.503 8.360 0.023 0.000 0.397 49 S N 0.397 116.098 115.700 0.002 0.000 2.611 49 S HA 0.101 4.573 4.470 0.004 0.000 0.270 49 S C -1.223 173.375 174.600 -0.003 0.000 1.131 49 S CA -1.046 57.155 58.200 0.001 0.000 0.826 49 S CB 2.089 65.290 63.200 0.001 0.000 1.095 49 S HN 0.102 8.410 8.310 -0.003 0.000 0.461 50 D N 1.173 121.572 120.400 -0.002 0.000 2.200 50 D HA -0.294 4.344 4.640 -0.003 0.000 0.192 50 D C -0.161 176.134 176.300 -0.009 0.000 1.008 50 D CA 2.665 56.663 54.000 -0.004 0.000 0.872 50 D CB -0.198 40.600 40.800 -0.003 0.000 0.923 50 D HN 0.346 8.716 8.370 -0.000 0.000 0.447 51 R N -3.382 117.112 120.500 -0.010 0.000 2.073 51 R HA -0.171 4.160 4.340 -0.015 0.000 0.229 51 R C -0.164 176.122 176.300 -0.023 0.000 1.120 51 R CA 0.818 56.909 56.100 -0.014 0.000 0.967 51 R CB -0.371 29.922 30.300 -0.011 0.000 0.862 51 R HN -0.323 7.934 8.270 -0.007 0.009 0.436 52 L N 0.937 122.147 121.223 -0.022 0.000 2.261 52 L HA 0.128 4.436 4.340 -0.052 0.000 0.289 52 L C -1.808 175.040 176.870 -0.038 0.000 1.059 52 L CA -0.645 54.173 54.840 -0.037 0.000 0.816 52 L CB 0.593 42.636 42.059 -0.027 0.000 1.191 52 L HN -0.613 7.531 8.230 -0.014 0.078 0.431 53 K N 7.232 127.600 120.400 -0.054 0.000 2.426 53 K HA 0.338 4.645 4.320 -0.021 0.000 0.254 53 K C -2.020 174.544 176.600 -0.061 0.000 0.936 53 K CA -0.774 55.489 56.287 -0.039 0.000 0.801 53 K CB 3.245 35.730 32.500 -0.026 0.000 1.139 53 K HN -0.136 8.071 8.250 -0.070 0.000 0.424 54 V N 7.931 127.829 119.914 -0.027 0.000 2.304 54 V HA 0.190 4.369 4.120 -0.089 -0.113 0.269 54 V C -0.635 175.499 176.094 0.068 0.000 1.036 54 V CA -0.528 61.771 62.300 -0.002 0.000 0.840 54 V CB -0.484 31.386 31.823 0.078 0.000 1.036 54 V HN 0.358 8.549 8.190 0.001 0.000 0.466 55 V N 8.687 128.629 119.914 0.046 0.000 2.509 55 V HA 0.132 4.280 4.120 0.046 0.000 0.284 55 V C -1.749 174.388 176.094 0.073 0.000 1.047 55 V CA -0.324 62.005 62.300 0.048 0.000 0.952 55 V CB 1.721 33.553 31.823 0.016 0.000 0.988 55 V HN -0.105 8.090 8.190 0.008 0.000 0.469 56 Q N 5.174 124.994 119.800 0.034 0.000 2.356 56 Q HA 0.502 4.940 4.340 -0.059 -0.133 0.270 56 Q C -0.960 175.003 176.000 -0.063 0.000 1.058 56 Q CA -1.186 54.590 55.803 -0.046 0.000 0.802 56 Q CB 3.422 32.109 28.738 -0.084 0.000 1.303 56 Q HN 0.348 8.636 8.270 0.030 0.000 0.444 57 K N 7.295 127.640 120.400 -0.091 0.000 2.527 57 K HA 0.235 4.530 4.320 -0.042 0.000 0.240 57 K C -0.289 176.269 176.600 -0.070 0.000 0.989 57 K CA -1.510 54.742 56.287 -0.058 0.000 0.985 57 K CB 0.001 32.481 32.500 -0.034 0.000 1.221 57 K HN 0.771 8.836 8.250 -0.129 0.108 0.458 58 G N 4.402 113.167 108.800 -0.058 0.000 2.793 58 G HA2 -0.464 3.480 3.960 -0.026 0.000 0.334 58 G HA3 -0.464 3.480 3.960 -0.027 0.000 0.334 58 G C 0.154 175.020 174.900 -0.057 0.000 1.186 58 G CA 1.513 46.588 45.100 -0.041 0.000 0.960 58 G HN 0.487 8.748 8.290 -0.049 0.000 0.562 59 R N 2.736 123.213 120.500 -0.038 0.000 3.039 59 R HA 0.236 4.641 4.340 0.002 -0.064 0.336 59 R C -1.742 174.542 176.300 -0.026 0.000 1.258 59 R CA -0.710 55.382 56.100 -0.014 0.000 1.125 59 R CB -0.372 29.936 30.300 0.012 0.000 1.427 59 R HN -0.159 8.093 8.270 -0.029 0.000 0.588 60 I N -2.154 118.351 120.570 -0.109 0.000 2.722 60 I HA 0.475 4.820 4.170 0.016 -0.164 0.292 60 I C -1.957 174.056 176.117 -0.173 0.000 1.267 60 I CA -0.800 60.461 61.300 -0.066 0.000 1.036 60 I CB 4.611 42.593 38.000 -0.030 0.000 1.281 60 I HN -0.893 7.129 8.210 -0.184 0.077 0.423 61 H N 5.880 124.944 119.070 -0.010 0.000 2.539 61 H HA 0.563 5.225 4.556 0.177 0.000 0.332 61 H C -1.626 173.847 175.328 0.242 0.000 1.031 61 H CA -1.143 54.985 56.048 0.133 0.000 1.206 61 H CB 2.296 32.088 29.762 0.050 0.000 1.446 61 H HN 0.742 9.112 8.280 0.150 0.000 0.496 62 K N 4.635 125.208 120.400 0.288 0.000 2.259 62 K HA 0.767 5.395 4.320 0.168 -0.207 0.252 62 K C -2.461 174.142 176.600 0.005 0.000 0.936 62 K CA -2.289 54.085 56.287 0.145 0.000 0.810 62 K CB 3.847 36.377 32.500 0.049 0.000 1.143 62 K HN 0.817 9.207 8.250 0.233 0.000 0.427 63 L N 5.242 126.345 121.223 -0.200 0.000 2.476 63 L HA 0.447 4.587 4.340 -0.334 0.000 0.269 63 L C -2.807 173.879 176.870 -0.307 0.000 0.965 63 L CA -0.916 53.659 54.840 -0.441 0.000 0.845 63 L CB 3.581 44.952 42.059 -1.145 0.000 1.259 63 L HN 0.373 8.425 8.230 -0.132 0.098 0.403 64 V N 1.796 121.582 119.914 -0.214 0.000 2.841 64 V HA 0.591 4.653 4.120 -0.172 -0.046 0.310 64 V C -2.454 173.565 176.094 -0.124 0.000 1.090 64 V CA -2.917 59.291 62.300 -0.153 0.000 0.930 64 V CB 3.437 35.200 31.823 -0.099 0.000 1.014 64 V HN -0.297 7.776 8.190 -0.194 0.000 0.425 65 I N 3.532 124.040 120.570 -0.104 0.000 2.460 65 I HA 0.267 4.398 4.170 -0.065 0.000 0.298 65 I C 0.367 176.455 176.117 -0.047 0.000 0.989 65 I CA -2.005 59.255 61.300 -0.068 0.000 1.173 65 I CB 2.576 40.545 38.000 -0.052 0.000 1.338 65 I HN -0.419 7.613 8.210 -0.112 0.111 0.456 66 A N 6.633 129.433 122.820 -0.034 0.000 1.865 66 A HA -0.259 4.045 4.320 -0.027 0.000 0.217 66 A C -0.382 177.190 177.584 -0.019 0.000 1.191 66 A CA 2.587 54.609 52.037 -0.024 0.000 0.623 66 A CB 0.153 19.142 19.000 -0.018 0.000 0.826 66 A HN 0.349 8.480 8.150 -0.033 0.000 0.444 67 N N -3.106 115.586 118.700 -0.014 0.000 2.461 67 N HA 0.112 5.081 4.740 -0.010 -0.234 0.284 67 N C -1.396 174.112 175.510 -0.004 0.000 1.049 67 N CA -0.624 52.421 53.050 -0.008 0.000 0.889 67 N CB 2.055 40.540 38.487 -0.004 0.000 1.365 67 N HN -0.524 7.848 8.380 -0.014 0.000 0.499 68 A N 4.522 127.339 122.820 -0.005 0.000 2.535 68 A HA -0.009 4.313 4.320 0.003 0.000 0.290 68 A C -1.260 176.334 177.584 0.016 0.000 1.270 68 A CA 0.062 52.101 52.037 0.004 0.000 0.937 68 A CB -0.397 18.603 19.000 0.000 0.000 1.096 68 A HN 0.678 8.714 8.150 -0.008 0.109 0.534 69 L N 2.430 123.668 121.223 0.024 0.000 2.418 69 L HA 0.033 4.385 4.340 0.021 0.000 0.265 69 L C 1.397 178.289 176.870 0.037 0.000 1.143 69 L CA -0.843 54.012 54.840 0.026 0.000 0.809 69 L CB 1.083 43.157 42.059 0.023 0.000 1.124 69 L HN -0.403 7.843 8.230 0.026 0.000 0.456 70 T N -0.787 113.786 114.554 0.032 0.000 2.685 70 T HA -0.442 3.934 4.350 0.043 0.000 0.268 70 T C 1.480 176.205 174.700 0.042 0.000 1.034 70 T CA 3.807 65.929 62.100 0.037 0.000 1.149 70 T CB 0.018 68.903 68.868 0.029 0.000 0.860 70 T HN 0.283 8.539 8.240 0.025 0.000 0.449 71 E N 0.211 120.431 120.200 0.034 0.000 2.171 71 E HA -0.476 3.885 4.350 0.018 0.000 0.197 71 E C 1.190 177.817 176.600 0.045 0.000 0.997 71 E CA 2.402 58.819 56.400 0.027 0.000 0.810 71 E CB -0.981 28.729 29.700 0.017 0.000 0.738 71 E HN 0.306 8.674 8.360 0.029 0.010 0.467 72 D N -1.503 118.949 120.400 0.086 0.000 2.133 72 D HA -0.401 4.393 4.640 0.256 0.000 0.195 72 D C 0.741 177.152 176.300 0.185 0.000 0.997 72 D CA 1.695 55.804 54.000 0.181 0.000 0.840 72 D CB -0.409 40.480 40.800 0.149 0.000 0.947 72 D HN -0.240 8.024 8.370 0.071 0.149 0.452 73 E N 2.412 122.674 120.200 0.103 0.000 2.614 73 E HA -0.286 4.103 4.350 0.064 0.000 0.245 73 E C -0.274 176.350 176.600 0.042 0.000 1.039 73 E CA 1.207 57.653 56.400 0.076 0.000 0.948 73 E CB -0.129 29.623 29.700 0.086 0.000 0.937 73 E HN -0.497 7.806 8.360 0.085 0.109 0.498 74 G N 7.039 115.851 108.800 0.020 0.000 2.593 74 G HA2 0.044 3.996 3.960 -0.013 0.000 0.103 74 G HA3 0.044 3.971 3.960 -0.055 0.000 0.103 74 G C -2.684 172.209 174.900 -0.010 0.000 1.103 74 G CA 0.186 45.275 45.100 -0.019 0.000 1.109 74 G HN -0.362 7.938 8.290 0.018 0.000 0.516 75 D N 1.629 122.003 120.400 -0.043 0.000 2.686 75 D HA 0.734 5.547 4.640 0.088 -0.121 0.249 75 D C -1.428 174.865 176.300 -0.012 0.000 1.260 75 D CA -0.649 53.363 54.000 0.020 0.000 0.910 75 D CB 3.093 43.897 40.800 0.005 0.000 1.323 75 D HN -0.356 8.175 8.370 -0.117 -0.231 0.561 76 Y N 3.287 123.619 120.300 0.053 0.000 2.310 76 Y HA 0.241 4.978 4.550 0.124 -0.112 0.326 76 Y C -1.155 174.824 175.900 0.130 0.000 1.151 76 Y CA 0.053 58.227 58.100 0.122 0.000 1.195 76 Y CB 2.089 40.654 38.460 0.174 0.000 1.210 76 Y HN -0.226 8.293 8.280 0.399 0.000 0.483 77 V N -0.924 119.155 119.914 0.274 0.000 2.777 77 V HA 0.458 4.900 4.120 0.163 -0.225 0.306 77 V C -1.879 174.298 176.094 0.139 0.000 1.112 77 V CA -1.820 60.579 62.300 0.165 0.000 0.917 77 V CB 3.562 35.425 31.823 0.067 0.000 1.018 77 V HN 0.834 9.194 8.190 0.284 0.000 0.426 78 F N 8.068 127.913 119.950 -0.175 0.000 2.538 78 F HA 0.726 5.146 4.527 -0.399 -0.132 0.325 78 F C -2.580 173.017 175.800 -0.339 0.000 1.066 78 F CA -3.034 54.694 58.000 -0.453 0.000 0.946 78 F CB 4.350 42.732 39.000 -1.031 0.000 1.199 78 F HN -0.032 8.337 8.300 0.115 0.000 0.473 79 A N 2.214 124.235 122.820 -1.332 0.000 2.547 79 A HA 0.699 4.900 4.320 -0.354 -0.092 0.297 79 A C -3.211 173.758 177.584 -1.025 0.000 1.056 79 A CA -2.430 49.133 52.037 -0.789 0.000 0.688 79 A CB 2.687 21.467 19.000 -0.366 0.000 1.282 79 A HN 0.801 7.722 8.150 -2.048 0.000 0.400 80 P HA 0.001 4.297 4.420 -0.207 0.000 0.272 80 P C -1.592 175.628 177.300 -0.133 0.000 1.223 80 P CA -0.480 62.526 63.100 -0.156 0.000 0.784 80 P CB 0.936 32.752 31.700 0.193 0.000 0.923 81 D N -0.198 120.155 120.400 -0.078 0.000 2.319 81 D HA -0.086 4.492 4.640 -0.103 0.000 0.230 81 D C 0.159 176.411 176.300 -0.080 0.000 1.094 81 D CA 0.216 54.171 54.000 -0.075 0.000 0.856 81 D CB 0.150 40.926 40.800 -0.041 0.000 0.915 81 D HN 0.197 8.553 8.370 -0.022 0.000 0.517 82 A N -3.215 119.545 122.820 -0.100 0.000 1.977 82 A HA 0.012 4.194 4.320 -0.231 0.000 0.197 82 A C -1.432 175.897 177.584 -0.425 0.000 1.554 82 A CA 1.152 53.015 52.037 -0.291 0.000 1.037 82 A CB 1.001 19.751 19.000 -0.416 0.000 1.083 82 A HN 0.142 8.170 8.150 -0.021 0.110 0.471 83 Y N -3.836 116.445 120.300 -0.032 0.000 2.654 83 Y HA 0.038 4.574 4.550 -0.024 0.000 0.327 83 Y C -0.771 175.098 175.900 -0.051 0.000 1.122 83 Y CA -0.974 57.108 58.100 -0.031 0.000 1.227 83 Y CB 1.979 40.429 38.460 -0.017 0.000 1.370 83 Y HN -0.705 7.644 8.280 0.116 0.000 0.528 84 N N -1.268 117.515 118.700 0.140 0.000 2.273 84 N HA -0.008 4.737 4.740 0.009 0.000 0.231 84 N C -0.356 175.172 175.510 0.030 0.000 1.134 84 N CA -0.101 52.976 53.050 0.045 0.000 0.856 84 N CB 0.658 39.161 38.487 0.026 0.000 1.068 84 N HN 0.152 8.651 8.380 0.199 0.000 0.510 85 V N -0.029 119.914 119.914 0.048 0.000 2.775 85 V HA 0.012 4.134 4.120 0.004 0.000 0.299 85 V C -1.522 174.566 176.094 -0.009 0.000 1.062 85 V CA -0.201 62.105 62.300 0.010 0.000 1.063 85 V CB 1.091 32.907 31.823 -0.011 0.000 0.994 85 V HN -0.605 7.570 8.190 0.108 0.080 0.483 86 T N 2.072 116.622 114.554 -0.007 0.000 2.881 86 T HA 0.392 4.922 4.350 -0.019 -0.192 0.290 86 T C -1.147 173.561 174.700 0.014 0.000 1.000 86 T CA -2.543 59.553 62.100 -0.007 0.000 0.978 86 T CB 2.579 71.437 68.868 -0.017 0.000 0.997 86 T HN -0.291 7.946 8.240 -0.006 0.000 0.443 87 L N 4.586 125.831 121.223 0.038 0.000 2.301 87 L HA 0.469 4.816 4.340 0.011 0.000 0.278 87 L C -1.679 175.218 176.870 0.045 0.000 1.022 87 L CA -2.925 51.931 54.840 0.026 0.000 0.854 87 L CB 0.901 42.956 42.059 -0.006 0.000 1.226 87 L HN 0.570 8.836 8.230 0.062 0.000 0.429 88 P HA 0.222 4.685 4.420 0.072 0.000 0.272 88 P C -1.169 176.175 177.300 0.074 0.000 1.230 88 P CA -0.862 62.273 63.100 0.058 0.000 0.788 88 P CB 1.052 32.775 31.700 0.039 0.000 0.949 89 A N -2.088 120.794 122.820 0.103 0.000 2.605 89 A HA 0.226 4.589 4.320 0.071 0.000 0.294 89 A C -2.728 174.917 177.584 0.102 0.000 1.062 89 A CA -0.211 51.889 52.037 0.106 0.000 0.682 89 A CB 2.889 21.977 19.000 0.147 0.000 1.278 89 A HN -0.213 8.002 8.150 0.108 0.000 0.410 90 K N 0.711 121.143 120.400 0.054 0.000 2.318 90 K HA 0.369 4.691 4.320 0.003 0.000 0.249 90 K C -1.536 175.025 176.600 -0.064 0.000 0.942 90 K CA -1.461 54.822 56.287 -0.006 0.000 0.808 90 K CB 2.911 35.409 32.500 -0.004 0.000 1.189 90 K HN 0.052 8.329 8.250 0.044 0.000 0.428 91 V N -0.950 118.845 119.914 -0.199 0.000 3.147 91 V HA 0.927 5.163 4.120 -0.116 -0.185 0.306 91 V C -1.408 174.401 176.094 -0.476 0.000 1.209 91 V CA -2.455 59.726 62.300 -0.198 0.000 1.023 91 V CB 3.489 35.279 31.823 -0.054 0.000 1.059 91 V HN -0.253 7.777 8.190 -0.266 0.000 0.435 92 H N 0.439 119.538 119.070 0.048 0.000 3.038 92 H HA 0.485 5.072 4.556 0.052 0.000 0.362 92 H C -2.418 172.928 175.328 0.030 0.000 1.167 92 H CA -0.609 55.464 56.048 0.041 0.000 1.197 92 H CB 4.452 34.232 29.762 0.031 0.000 1.840 92 H HN -0.127 8.169 8.280 0.027 0.000 0.540 93 V N 3.438 123.448 119.914 0.159 0.000 2.495 93 V HA 0.837 5.251 4.120 0.075 -0.250 0.298 93 V C -1.178 174.959 176.094 0.073 0.000 1.031 93 V CA -3.266 59.089 62.300 0.090 0.000 0.871 93 V CB 2.341 34.204 31.823 0.067 0.000 0.988 93 V HN 0.177 8.479 8.190 0.185 0.000 0.432 94 I N 7.472 128.071 120.570 0.049 0.000 2.395 94 I HA 0.145 4.333 4.170 0.030 0.000 0.289 94 I C -0.269 175.862 176.117 0.025 0.000 1.023 94 I CA -0.367 60.951 61.300 0.031 0.000 1.350 94 I CB 0.846 38.859 38.000 0.021 0.000 1.409 94 I HN -0.035 8.202 8.210 0.044 0.000 0.507 95 S N 5.343 121.055 115.700 0.020 0.000 2.576 95 S HA -0.048 4.433 4.470 0.019 0.000 0.272 95 S C -0.393 174.214 174.600 0.012 0.000 1.352 95 S CA 0.522 58.731 58.200 0.017 0.000 1.021 95 S CB 0.507 63.715 63.200 0.014 0.000 0.887 95 S HN 0.138 8.459 8.310 0.019 0.000 0.542 96 G N 1.109 109.915 108.800 0.011 0.000 3.021 96 G HA2 0.306 4.270 3.960 0.007 0.000 0.290 96 G HA3 0.306 4.271 3.960 0.008 0.000 0.290 96 G C -2.369 172.535 174.900 0.007 0.000 1.291 96 G CA -0.255 44.849 45.100 0.008 0.000 0.834 96 G HN 0.111 8.408 8.290 0.012 0.000 0.564 97 P HA 0.040 4.462 4.420 0.004 0.000 0.230 97 P C -0.585 176.718 177.300 0.005 0.000 1.158 97 P CA 0.757 63.859 63.100 0.004 0.000 0.769 97 P CB 0.731 32.433 31.700 0.003 0.000 0.807 98 S N 0.439 116.142 115.700 0.006 0.000 2.592 98 S HA 0.117 4.590 4.470 0.005 0.000 0.305 98 S C -0.755 173.849 174.600 0.007 0.000 1.118 98 S CA -0.079 58.124 58.200 0.006 0.000 1.075 98 S CB 0.126 63.329 63.200 0.006 0.000 1.107 98 S HN -0.196 8.056 8.310 0.006 0.062 0.503 99 S N 3.460 119.164 115.700 0.007 0.000 2.671 99 S HA 0.219 4.694 4.470 0.008 0.000 0.277 99 S C -0.237 174.366 174.600 0.006 0.000 1.165 99 S CA -0.237 57.967 58.200 0.007 0.000 0.822 99 S CB 2.458 65.662 63.200 0.008 0.000 1.150 99 S HN -0.233 8.081 8.310 0.006 0.000 0.479 100 G N 0.000 108.804 108.800 0.006 0.000 5.446 100 G HA2 0.000 nan 3.960 nan 0.000 0.244 100 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 100 G CA 0.000 45.103 45.100 0.005 0.000 0.502 100 G HN 0.000 8.294 8.290 0.007 0.000 0.925