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 2wgo_17_A DATA FIRST_RESID -1 DATA SEQUENCE GSLILDGDLL KDKLKLPVID NLFGKELLDK FQDDIKDKYG VDTKDLKILK DATA SEQUENCE TSEDKRFYYV SVDAGDGEKc KFKIRKDVDV PKMVGRKcRK DDDDDDGY 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 3.886 3.960 -0.124 0.000 0.244 -1 G C 0.000 174.697 174.900 -0.338 0.000 0.946 -1 G CA 0.000 45.033 45.100 -0.112 0.000 0.502 0 S N -0.014 115.404 115.700 -0.470 0.000 2.620 0 S HA 0.380 3.552 4.470 -2.164 0.000 0.244 0 S C -1.463 172.921 174.600 -0.360 0.000 1.192 0 S CA -1.256 56.331 58.200 -1.021 0.000 1.148 0 S CB 0.890 63.503 63.200 -0.978 0.000 1.106 0 S HN -0.141 7.890 8.310 -0.276 0.113 0.474 1 L N 3.784 124.998 121.223 -0.014 0.000 2.259 1 L HA 0.306 4.656 4.340 0.017 0.000 0.288 1 L C -1.331 175.625 176.870 0.143 0.000 1.051 1 L CA -0.477 54.416 54.840 0.087 0.000 0.824 1 L CB 0.255 42.385 42.059 0.119 0.000 1.206 1 L HN 0.153 8.552 8.230 0.280 0.000 0.429 2 I N 2.842 123.466 120.570 0.089 0.000 2.552 2 I HA 0.154 4.390 4.170 0.110 0.000 0.253 2 I C -2.266 173.903 176.117 0.088 0.000 1.386 2 I CA 0.135 61.504 61.300 0.114 0.000 1.057 2 I CB 1.899 39.999 38.000 0.167 0.000 1.451 2 I HN -0.012 8.225 8.210 0.046 0.000 0.483 3 L N 3.691 124.952 121.223 0.063 0.000 3.223 3 L HA 0.700 5.143 4.340 0.040 -0.080 0.168 3 L C -0.206 176.687 176.870 0.038 0.000 1.239 3 L CA 0.949 55.813 54.840 0.041 0.000 0.856 3 L CB 0.842 42.915 42.059 0.023 0.000 1.415 3 L HN -0.142 8.126 8.230 0.063 0.000 0.562 4 D N 0.673 121.092 120.400 0.033 0.000 3.039 4 D HA -0.325 4.329 4.640 0.024 0.000 0.222 4 D C -0.435 175.875 176.300 0.017 0.000 1.179 4 D CA 1.318 55.335 54.000 0.027 0.000 0.880 4 D CB -1.037 39.783 40.800 0.034 0.000 1.115 4 D HN 0.325 8.714 8.370 0.032 0.000 0.416 5 G N -4.803 104.005 108.800 0.013 0.000 2.337 5 G HA2 -0.331 3.631 3.960 0.004 0.000 0.134 5 G HA3 -0.331 3.631 3.960 0.003 0.000 0.134 5 G C -0.707 174.193 174.900 -0.001 0.000 1.052 5 G CA -0.262 44.841 45.100 0.005 0.000 0.737 5 G HN -0.030 8.215 8.290 0.015 0.054 0.485 6 D N -3.825 116.575 120.400 -0.001 0.000 2.911 6 D HA -0.481 4.303 4.640 -0.011 -0.150 0.227 6 D C -0.724 175.564 176.300 -0.020 0.000 1.164 6 D CA 1.659 55.651 54.000 -0.013 0.000 0.782 6 D CB -1.168 39.618 40.800 -0.023 0.000 1.094 6 D HN 0.160 8.534 8.370 0.005 0.000 0.425 7 L N -3.214 118.008 121.223 -0.001 0.000 2.341 7 L HA 0.250 4.575 4.340 -0.025 0.000 0.254 7 L C -1.862 175.022 176.870 0.024 0.000 1.040 7 L CA -1.028 53.809 54.840 -0.004 0.000 0.837 7 L CB 2.056 44.111 42.059 -0.006 0.000 1.425 7 L HN -0.392 7.830 8.230 0.012 0.015 0.414 8 L N -1.205 120.029 121.223 0.019 0.000 1.502 8 L HA 0.068 4.441 4.340 0.054 0.000 0.063 8 L C -1.489 175.392 176.870 0.019 0.000 1.679 8 L CA 0.596 55.466 54.840 0.049 0.000 1.006 8 L CB 1.515 43.647 42.059 0.121 0.000 1.866 8 L HN -0.060 8.168 8.230 -0.004 0.000 0.407 9 K N -2.788 117.611 120.400 -0.001 0.000 3.069 9 K HA -0.430 4.018 4.320 -0.063 -0.166 0.267 9 K C -0.611 175.975 176.600 -0.023 0.000 1.082 9 K CA 1.024 57.291 56.287 -0.034 0.000 0.782 9 K CB -2.637 29.839 32.500 -0.040 0.000 1.230 9 K HN -0.234 8.151 8.250 0.008 -0.131 0.488 10 D N -1.081 119.313 120.400 -0.010 0.000 2.106 10 D HA -0.213 4.413 4.640 -0.024 0.000 0.203 10 D C 0.979 177.247 176.300 -0.052 0.000 0.977 10 D CA 2.511 56.493 54.000 -0.029 0.000 0.844 10 D CB 0.646 41.425 40.800 -0.035 0.000 1.002 10 D HN -0.010 8.360 8.370 0.019 0.012 0.461 11 K N -1.414 118.942 120.400 -0.074 0.000 2.862 11 K HA 0.143 4.420 4.320 -0.071 0.000 0.229 11 K C -0.916 175.661 176.600 -0.039 0.000 1.107 11 K CA -1.215 55.025 56.287 -0.078 0.000 1.222 11 K CB -0.624 31.786 32.500 -0.149 0.000 1.067 11 K HN -0.304 8.013 8.250 -0.070 -0.109 0.464 12 L N -1.029 120.171 121.223 -0.039 0.000 2.475 12 L HA -0.112 4.205 4.340 -0.039 0.000 0.250 12 L C 0.176 177.032 176.870 -0.022 0.000 1.224 12 L CA 0.696 55.514 54.840 -0.035 0.000 0.821 12 L CB 0.706 42.740 42.059 -0.042 0.000 1.141 12 L HN -0.701 7.385 8.230 -0.040 0.120 0.494 13 K N -3.444 116.946 120.400 -0.017 0.000 3.391 13 K HA -0.423 3.890 4.320 -0.011 0.000 0.307 13 K C -0.996 175.600 176.600 -0.007 0.000 1.304 13 K CA 1.604 57.884 56.287 -0.012 0.000 0.904 13 K CB -2.025 30.468 32.500 -0.013 0.000 1.293 13 K HN 0.496 8.734 8.250 -0.019 0.000 0.470 14 L N -1.150 120.072 121.223 -0.001 0.000 2.309 14 L HA 0.336 4.678 4.340 0.004 0.000 0.282 14 L C -0.540 176.339 176.870 0.014 0.000 1.036 14 L CA -2.893 51.952 54.840 0.008 0.000 0.806 14 L CB 0.579 42.646 42.059 0.014 0.000 1.220 14 L HN -0.512 7.652 8.230 -0.002 0.065 0.429 15 P HA -0.139 4.283 4.420 0.003 0.000 0.213 15 P C -1.012 176.306 177.300 0.030 0.000 1.170 15 P CA 1.849 64.957 63.100 0.013 0.000 0.893 15 P CB 0.380 32.086 31.700 0.011 0.000 0.784 16 V N -3.944 115.994 119.914 0.041 0.000 2.531 16 V HA 0.373 4.684 4.120 0.082 -0.142 0.301 16 V C -0.799 175.339 176.094 0.073 0.000 1.034 16 V CA -2.026 60.313 62.300 0.065 0.000 0.865 16 V CB 2.422 34.281 31.823 0.059 0.000 0.995 16 V HN -0.593 7.616 8.190 0.032 0.000 0.424 17 I N 7.701 128.338 120.570 0.112 0.000 3.244 17 I HA 0.101 4.312 4.170 0.069 0.000 0.314 17 I C -1.053 175.144 176.117 0.133 0.000 1.043 17 I CA -0.904 60.468 61.300 0.120 0.000 1.099 17 I CB 1.255 39.372 38.000 0.195 0.000 1.449 17 I HN 0.984 9.158 8.210 0.141 0.120 0.625 18 D N 1.144 121.620 120.400 0.127 0.000 2.520 18 D HA -0.153 4.542 4.640 0.091 0.000 0.243 18 D C 0.240 176.646 176.300 0.176 0.000 1.160 18 D CA 1.556 55.638 54.000 0.136 0.000 0.877 18 D CB 0.472 41.357 40.800 0.141 0.000 1.150 18 D HN 0.113 8.532 8.370 0.082 0.000 0.494 19 N N 4.706 123.473 118.700 0.112 0.000 2.381 19 N HA -0.304 4.498 4.740 0.104 0.000 0.182 19 N C 1.797 177.344 175.510 0.062 0.000 1.025 19 N CA 2.489 55.591 53.050 0.088 0.000 0.888 19 N CB -0.101 38.423 38.487 0.061 0.000 0.965 19 N HN 0.445 8.878 8.380 0.088 0.000 0.438 20 L N -0.921 120.345 121.223 0.072 0.000 2.109 20 L HA -0.159 4.185 4.340 0.007 0.000 0.207 20 L C 0.975 177.880 176.870 0.058 0.000 1.086 20 L CA 2.796 57.664 54.840 0.046 0.000 0.760 20 L CB -0.805 41.284 42.059 0.049 0.000 0.910 20 L HN -0.294 7.961 8.230 0.083 0.025 0.437 21 F N -0.732 119.201 119.950 -0.028 0.000 2.134 21 F HA -0.318 4.171 4.527 -0.064 0.000 0.299 21 F C 1.340 177.090 175.800 -0.083 0.000 1.097 21 F CA 3.149 61.122 58.000 -0.046 0.000 1.264 21 F CB -0.403 38.596 39.000 -0.002 0.000 1.001 21 F HN -0.273 8.078 8.300 0.259 0.104 0.479 22 G N -2.087 106.676 108.800 -0.060 0.000 2.421 22 G HA2 -0.488 3.462 3.960 -0.017 0.000 0.216 22 G HA3 -0.488 3.293 3.960 -0.299 0.000 0.216 22 G C 0.604 175.369 174.900 -0.224 0.000 1.171 22 G CA 2.018 47.021 45.100 -0.162 0.000 0.775 22 G HN 0.276 8.656 8.290 0.150 0.000 0.543 23 K N 2.286 122.601 120.400 -0.142 0.000 2.074 23 K HA -0.367 3.866 4.320 -0.145 0.000 0.209 23 K C 2.449 178.906 176.600 -0.239 0.000 1.048 23 K CA 3.132 59.327 56.287 -0.152 0.000 0.926 23 K CB -0.352 32.095 32.500 -0.088 0.000 0.713 23 K HN 0.048 8.073 8.250 -0.069 0.184 0.444 24 E N -1.423 118.610 120.200 -0.279 0.000 2.110 24 E HA -0.266 3.920 4.350 -0.273 0.000 0.193 24 E C 3.082 179.351 176.600 -0.552 0.000 0.988 24 E CA 2.856 59.046 56.400 -0.350 0.000 0.804 24 E CB -0.281 29.234 29.700 -0.309 0.000 0.745 24 E HN -0.073 7.957 8.360 -0.233 0.190 0.458 25 L N 0.153 120.967 121.223 -0.682 0.000 1.961 25 L HA -0.454 3.147 4.340 -1.231 0.000 0.210 25 L C 2.005 178.364 176.870 -0.851 0.000 1.072 25 L CA 3.429 57.730 54.840 -0.899 0.000 0.749 25 L CB -0.653 41.047 42.059 -0.598 0.000 0.889 25 L HN -0.228 7.522 8.230 -0.655 0.087 0.432 26 L N -3.111 117.841 121.223 -0.453 0.000 2.131 26 L HA -0.417 3.773 4.340 -0.250 0.000 0.210 26 L C 2.508 179.192 176.870 -0.310 0.000 1.092 26 L CA 3.691 58.332 54.840 -0.331 0.000 0.759 26 L CB -1.244 40.627 42.059 -0.313 0.000 0.903 26 L HN 0.183 8.177 8.230 -0.393 0.000 0.435 27 D N 0.406 120.610 120.400 -0.327 0.000 2.097 27 D HA -0.221 4.307 4.640 -0.187 0.000 0.195 27 D C 2.406 178.550 176.300 -0.261 0.000 0.989 27 D CA 3.352 57.202 54.000 -0.251 0.000 0.827 27 D CB 0.004 40.669 40.800 -0.226 0.000 0.966 27 D HN 0.390 8.423 8.370 -0.354 0.125 0.456 28 K N -0.455 119.689 120.400 -0.427 0.000 2.001 28 K HA -0.213 3.978 4.320 -0.214 0.000 0.208 28 K C 2.619 179.123 176.600 -0.160 0.000 1.048 28 K CA 2.915 58.977 56.287 -0.374 0.000 0.932 28 K CB 0.380 32.498 32.500 -0.637 0.000 0.715 28 K HN -0.587 7.320 8.250 -0.573 0.000 0.437 29 F N -4.022 115.856 119.950 -0.121 0.000 2.769 29 F HA 0.244 4.727 4.527 -0.072 0.000 0.304 29 F C 0.965 176.707 175.800 -0.097 0.000 1.158 29 F CA -2.257 55.684 58.000 -0.100 0.000 1.398 29 F CB -2.165 36.769 39.000 -0.110 0.000 1.094 29 F HN 0.425 8.260 8.300 -0.776 0.000 0.553 30 Q N 2.731 122.533 119.800 0.003 0.000 2.124 30 Q HA -0.503 3.811 4.340 -0.044 0.000 0.202 30 Q C 1.268 177.284 176.000 0.027 0.000 0.977 30 Q CA 4.019 59.809 55.803 -0.022 0.000 0.850 30 Q CB -0.240 28.460 28.738 -0.063 0.000 0.901 30 Q HN -0.567 7.448 8.270 -0.071 0.213 0.429 31 D N -1.120 119.303 120.400 0.039 0.000 2.144 31 D HA -0.325 4.334 4.640 0.030 0.000 0.199 31 D C 1.794 178.127 176.300 0.056 0.000 0.984 31 D CA 3.820 57.846 54.000 0.042 0.000 0.834 31 D CB -0.203 40.621 40.800 0.040 0.000 0.955 31 D HN -0.631 7.752 8.370 0.034 0.007 0.465 32 D N -0.551 119.899 120.400 0.083 0.000 2.123 32 D HA -0.153 4.507 4.640 0.033 0.000 0.200 32 D C 2.173 178.525 176.300 0.087 0.000 0.976 32 D CA 3.224 57.263 54.000 0.064 0.000 0.831 32 D CB 0.196 41.028 40.800 0.053 0.000 0.974 32 D HN -0.133 8.154 8.370 0.119 0.154 0.469 33 I N -0.713 119.938 120.570 0.135 0.000 2.493 33 I HA -0.455 3.927 4.170 0.353 0.000 0.254 33 I C 1.753 178.013 176.117 0.239 0.000 1.160 33 I CA 3.840 65.290 61.300 0.250 0.000 1.445 33 I CB -0.107 38.009 38.000 0.193 0.000 1.086 33 I HN 0.264 8.543 8.210 0.115 0.000 0.433 34 K N -0.187 120.289 120.400 0.127 0.000 2.243 34 K HA -0.206 4.287 4.320 0.136 -0.092 0.201 34 K C 1.517 178.153 176.600 0.061 0.000 1.051 34 K CA 2.928 59.274 56.287 0.099 0.000 0.970 34 K CB -0.235 32.300 32.500 0.059 0.000 0.755 34 K HN -0.057 8.128 8.250 0.094 0.121 0.465 35 D N -0.613 119.808 120.400 0.035 0.000 2.117 35 D HA -0.131 4.506 4.640 -0.004 0.000 0.198 35 D C 1.662 177.925 176.300 -0.062 0.000 0.982 35 D CA 2.659 56.655 54.000 -0.006 0.000 0.828 35 D CB 0.217 41.011 40.800 -0.008 0.000 0.967 35 D HN -0.116 8.087 8.370 0.047 0.195 0.464 36 K N -2.691 117.648 120.400 -0.101 0.000 2.025 36 K HA -0.198 3.923 4.320 -0.331 0.000 0.207 36 K C 1.349 177.622 176.600 -0.545 0.000 1.049 36 K CA 2.790 58.852 56.287 -0.375 0.000 0.933 36 K CB 0.934 33.143 32.500 -0.486 0.000 0.714 36 K HN 0.091 8.143 8.250 -0.019 0.186 0.438 37 Y N -5.411 114.921 120.300 0.052 0.000 2.921 37 Y HA 0.073 4.646 4.550 0.038 0.000 0.246 37 Y C 0.025 175.948 175.900 0.040 0.000 1.030 37 Y CA 0.575 58.705 58.100 0.049 0.000 1.338 37 Y CB 2.101 40.603 38.460 0.070 0.000 1.493 37 Y HN -0.084 8.144 8.280 0.118 0.123 0.452 38 G N -0.725 108.215 108.800 0.233 0.000 2.857 38 G HA2 -0.282 3.744 3.960 0.110 0.000 0.166 38 G HA3 -0.282 3.823 3.960 0.099 -0.085 0.166 38 G C -1.547 173.427 174.900 0.122 0.000 1.060 38 G CA -0.128 45.053 45.100 0.134 0.000 0.976 38 G HN -0.260 8.093 8.290 0.290 0.111 0.549 39 V N -0.284 119.705 119.914 0.124 0.000 2.864 39 V HA 0.118 4.279 4.120 0.069 0.000 0.314 39 V C -1.295 174.822 176.094 0.039 0.000 1.073 39 V CA -1.954 60.397 62.300 0.085 0.000 0.956 39 V CB 2.974 34.862 31.823 0.109 0.000 1.023 39 V HN -0.408 7.864 8.190 0.138 0.000 0.435 40 D N 1.926 122.336 120.400 0.016 0.000 2.303 40 D HA 0.128 4.758 4.640 -0.017 0.000 0.236 40 D C -0.023 176.254 176.300 -0.038 0.000 1.068 40 D CA -1.071 52.922 54.000 -0.011 0.000 0.830 40 D CB 1.475 42.271 40.800 -0.007 0.000 1.109 40 D HN 0.193 8.578 8.370 0.024 0.000 0.496 41 T N 1.290 115.797 114.554 -0.078 0.000 3.081 41 T HA -0.029 4.238 4.350 -0.138 0.000 0.255 41 T C 0.821 175.464 174.700 -0.094 0.000 1.113 41 T CA 1.989 64.013 62.100 -0.128 0.000 1.082 41 T CB 0.352 69.100 68.868 -0.201 0.000 0.939 41 T HN 0.439 8.634 8.240 -0.074 0.000 0.506 42 K N 0.067 120.426 120.400 -0.068 0.000 2.486 42 K HA -0.154 4.128 4.320 -0.063 0.000 0.194 42 K C 1.176 177.756 176.600 -0.033 0.000 1.033 42 K CA 2.067 58.322 56.287 -0.053 0.000 1.004 42 K CB -0.552 31.920 32.500 -0.047 0.000 0.798 42 K HN -0.725 7.574 8.250 -0.061 -0.085 0.495 43 D N -1.592 118.792 120.400 -0.025 0.000 2.355 43 D HA -0.044 4.591 4.640 -0.008 0.000 0.206 43 D C -0.507 175.793 176.300 -0.000 0.000 1.010 43 D CA 0.281 54.276 54.000 -0.009 0.000 0.875 43 D CB 0.805 41.604 40.800 -0.002 0.000 0.966 43 D HN -0.579 7.781 8.370 -0.032 -0.008 0.512 44 L N 0.368 121.588 121.223 -0.005 0.000 2.418 44 L HA -0.137 4.226 4.340 0.038 0.000 0.274 44 L C -1.075 175.805 176.870 0.016 0.000 1.135 44 L CA -0.198 54.653 54.840 0.019 0.000 0.870 44 L CB 0.014 42.083 42.059 0.017 0.000 1.154 44 L HN -0.670 7.423 8.230 -0.025 0.122 0.462 45 K N 5.291 125.710 120.400 0.032 0.000 2.310 45 K HA 0.090 4.421 4.320 0.019 0.000 0.290 45 K C -1.400 175.229 176.600 0.047 0.000 1.077 45 K CA -0.697 55.608 56.287 0.031 0.000 0.922 45 K CB 0.419 32.937 32.500 0.030 0.000 1.057 45 K HN -0.245 8.029 8.250 0.040 0.000 0.479 46 I N 7.437 128.031 120.570 0.040 0.000 2.436 46 I HA -0.209 4.108 4.170 0.082 -0.098 0.289 46 I C -0.134 176.021 176.117 0.063 0.000 1.083 46 I CA 1.105 62.441 61.300 0.059 0.000 1.372 46 I CB -0.546 37.480 38.000 0.044 0.000 1.408 46 I HN 0.506 8.731 8.210 0.025 0.000 0.516 47 L N 7.463 128.732 121.223 0.077 0.000 2.130 47 L HA 0.060 4.433 4.340 0.055 0.000 0.200 47 L C 0.427 177.341 176.870 0.074 0.000 1.075 47 L CA 1.088 55.968 54.840 0.068 0.000 0.768 47 L CB 0.659 42.758 42.059 0.068 0.000 0.933 47 L HN 0.800 8.977 8.230 0.093 0.109 0.451 48 K N -0.832 119.625 120.400 0.095 0.000 2.652 48 K HA 0.223 4.598 4.320 0.092 0.000 0.249 48 K C -2.053 174.633 176.600 0.144 0.000 0.986 48 K CA -0.896 55.452 56.287 0.102 0.000 0.867 48 K CB 2.805 35.355 32.500 0.083 0.000 1.201 48 K HN -0.304 8.011 8.250 0.109 0.000 0.450 49 T N 10.123 124.773 114.554 0.160 0.000 2.767 49 T HA 0.547 5.208 4.350 0.247 -0.162 0.288 49 T C -0.768 174.085 174.700 0.255 0.000 0.963 49 T CA 0.617 62.855 62.100 0.229 0.000 1.019 49 T CB 0.795 69.807 68.868 0.239 0.000 0.923 49 T HN 0.587 8.910 8.240 0.138 0.000 0.468 50 S N 5.474 121.365 115.700 0.317 0.000 2.607 50 S HA 0.431 5.028 4.470 0.211 0.000 0.273 50 S C -2.470 172.283 174.600 0.255 0.000 1.148 50 S CA -0.692 57.658 58.200 0.252 0.000 0.833 50 S CB 3.665 66.956 63.200 0.151 0.000 1.130 50 S HN 0.797 9.226 8.310 0.375 0.106 0.470 51 E N -0.429 119.783 120.200 0.020 0.000 2.392 51 E HA 0.578 4.861 4.350 -0.260 -0.089 0.269 51 E C -2.346 174.224 176.600 -0.051 0.000 0.924 51 E CA -1.728 54.489 56.400 -0.305 0.000 0.784 51 E CB 4.162 33.233 29.700 -1.047 0.000 1.292 51 E HN 0.419 8.799 8.360 0.032 0.000 0.447 52 D N -0.355 120.031 120.400 -0.023 0.000 3.076 52 D HA 0.287 4.945 4.640 0.029 0.000 0.301 52 D C -1.501 174.747 176.300 -0.087 0.000 1.260 52 D CA -1.430 52.613 54.000 0.072 0.000 1.027 52 D CB 3.769 44.798 40.800 0.382 0.000 1.370 52 D HN 0.904 9.079 8.370 -0.143 0.109 0.602 53 K N 1.673 122.012 120.400 -0.101 0.000 2.294 53 K HA -0.097 4.097 4.320 -0.210 0.000 0.288 53 K C -0.126 176.048 176.600 -0.710 0.000 1.072 53 K CA 1.905 58.027 56.287 -0.276 0.000 0.960 53 K CB -1.227 31.166 32.500 -0.177 0.000 1.043 53 K HN 0.428 8.698 8.250 0.033 0.000 0.455 54 R N -3.398 116.789 120.500 -0.522 0.000 3.862 54 R HA -0.410 3.758 4.340 -0.287 0.000 0.470 54 R C -1.246 174.761 176.300 -0.487 0.000 0.879 54 R CA 2.338 58.105 56.100 -0.555 0.000 1.508 54 R CB -1.191 28.691 30.300 -0.697 0.000 2.170 54 R HN -0.056 8.023 8.270 -0.320 0.000 0.496 55 F N -5.190 114.702 119.950 -0.096 0.000 2.458 55 F HA 0.157 4.597 4.527 -0.146 0.000 0.330 55 F C -0.715 174.915 175.800 -0.282 0.000 1.082 55 F CA -1.844 56.033 58.000 -0.205 0.000 0.995 55 F CB 1.866 40.664 39.000 -0.336 0.000 1.170 55 F HN -0.661 7.080 8.300 -0.578 0.212 0.478 56 Y N -1.143 119.101 120.300 -0.094 0.000 2.509 56 Y HA 0.289 4.987 4.550 0.076 -0.103 0.341 56 Y C -1.272 174.443 175.900 -0.308 0.000 1.038 56 Y CA -1.180 56.883 58.100 -0.062 0.000 1.089 56 Y CB 4.362 42.858 38.460 0.059 0.000 1.241 56 Y HN 0.317 8.550 8.280 0.104 0.110 0.468 57 Y N -0.567 119.874 120.300 0.235 0.000 2.426 57 Y HA 0.106 4.784 4.550 0.042 -0.103 0.325 57 Y C -1.327 174.673 175.900 0.166 0.000 0.989 57 Y CA -1.161 56.995 58.100 0.093 0.000 1.284 57 Y CB 1.193 39.625 38.460 -0.046 0.000 1.104 57 Y HN 1.239 9.678 8.280 0.455 0.114 0.481 58 V N 5.608 125.704 119.914 0.303 0.000 2.259 58 V HA 0.272 4.678 4.120 0.246 -0.138 0.267 58 V C -0.741 175.527 176.094 0.291 0.000 1.051 58 V CA -1.113 61.352 62.300 0.275 0.000 0.830 58 V CB -0.594 31.363 31.823 0.225 0.000 1.080 58 V HN 0.896 9.133 8.190 0.283 0.123 0.467 59 S N 7.923 123.756 115.700 0.222 0.000 2.455 59 S HA 0.228 4.990 4.470 0.192 -0.177 0.278 59 S C -1.286 173.415 174.600 0.169 0.000 1.216 59 S CA 0.506 58.816 58.200 0.184 0.000 1.055 59 S CB 0.070 63.352 63.200 0.137 0.000 0.939 59 S HN 0.774 9.111 8.310 0.205 0.095 0.494 60 V N 2.097 122.122 119.914 0.186 0.000 3.040 60 V HA 0.866 5.279 4.120 0.123 -0.219 0.312 60 V C -2.402 173.762 176.094 0.117 0.000 1.115 60 V CA -3.815 58.582 62.300 0.162 0.000 0.998 60 V CB 3.658 35.616 31.823 0.226 0.000 1.042 60 V HN 1.046 9.232 8.190 0.191 0.119 0.433 61 D N 1.566 122.017 120.400 0.086 0.000 2.393 61 D HA 0.153 4.824 4.640 0.052 0.000 0.232 61 D C 0.663 177.001 176.300 0.064 0.000 1.192 61 D CA -0.913 53.123 54.000 0.060 0.000 0.882 61 D CB 1.046 41.872 40.800 0.043 0.000 1.038 61 D HN 0.412 8.715 8.370 0.079 0.114 0.499 62 A N 7.121 129.977 122.820 0.060 0.000 2.019 62 A HA -0.243 4.135 4.320 0.096 0.000 0.219 62 A C 0.425 178.030 177.584 0.035 0.000 1.164 62 A CA 2.052 54.125 52.037 0.059 0.000 0.644 62 A CB 0.362 19.380 19.000 0.030 0.000 0.805 62 A HN 0.037 8.216 8.150 0.047 0.000 0.449 63 G N -3.370 105.445 108.800 0.025 0.000 2.278 63 G HA2 -0.401 3.569 3.960 0.017 0.000 0.210 63 G HA3 -0.401 3.569 3.960 0.017 0.000 0.210 63 G C 0.111 175.017 174.900 0.010 0.000 1.000 63 G CA 0.126 45.237 45.100 0.017 0.000 0.635 63 G HN 0.038 8.313 8.290 0.025 0.029 0.495 64 D N 0.558 120.962 120.400 0.005 0.000 2.289 64 D HA 0.018 4.658 4.640 0.001 0.000 0.207 64 D C 1.242 177.541 176.300 -0.001 0.000 0.966 64 D CA 0.627 54.627 54.000 -0.001 0.000 0.868 64 D CB 0.088 40.882 40.800 -0.008 0.000 0.943 64 D HN -0.016 8.279 8.370 0.006 0.078 0.514 65 G N -2.745 106.056 108.800 0.001 0.000 2.617 65 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.197 65 G HA3 -0.249 3.714 3.960 0.005 0.000 0.197 65 G C -1.144 173.755 174.900 -0.001 0.000 1.017 65 G CA -0.317 44.784 45.100 0.001 0.000 0.713 65 G HN 0.133 8.382 8.290 0.005 0.044 0.481 66 E N 0.801 120.996 120.200 -0.008 0.000 2.414 66 E HA -0.141 4.199 4.350 -0.016 0.000 0.263 66 E C -0.715 175.882 176.600 -0.005 0.000 1.000 66 E CA 0.175 56.566 56.400 -0.016 0.000 0.914 66 E CB 0.330 30.008 29.700 -0.036 0.000 0.948 66 E HN -0.113 8.170 8.360 -0.011 0.071 0.444 67 K N 3.749 124.148 120.400 -0.001 0.000 2.296 67 K HA 0.536 5.040 4.320 0.031 -0.165 0.257 67 K C -0.936 175.671 176.600 0.012 0.000 1.088 67 K CA -1.395 54.904 56.287 0.020 0.000 0.980 67 K CB -0.171 32.347 32.500 0.031 0.000 1.430 67 K HN 0.016 8.262 8.250 -0.006 0.000 0.441 68 c N 4.033 122.627 118.600 -0.010 0.000 2.435 68 c HA 0.019 4.532 4.570 -0.095 0.000 0.375 68 c C -1.014 173.055 174.090 -0.035 0.000 1.281 68 c CA -0.249 56.018 56.329 -0.103 0.000 1.963 68 c CB 0.334 42.672 42.510 -0.287 0.000 2.490 68 c HN 0.447 8.686 8.230 0.015 0.000 0.557 69 K N 4.675 125.084 120.400 0.014 0.000 2.357 69 K HA 0.369 4.906 4.320 0.194 -0.101 0.251 69 K C -0.664 175.997 176.600 0.102 0.000 1.069 69 K CA -1.559 54.821 56.287 0.155 0.000 0.994 69 K CB 0.982 33.663 32.500 0.303 0.000 1.411 69 K HN 0.385 8.513 8.250 0.013 0.130 0.450 70 F N 6.212 126.235 119.950 0.121 0.000 2.504 70 F HA -0.209 4.381 4.527 0.106 0.000 0.365 70 F C -0.249 175.578 175.800 0.044 0.000 1.140 70 F CA 0.210 58.266 58.000 0.093 0.000 1.077 70 F CB -0.200 38.850 39.000 0.084 0.000 1.106 70 F HN 0.808 9.300 8.300 0.426 0.065 0.578 71 K N 7.594 128.049 120.400 0.093 0.000 2.111 71 K HA 0.243 4.664 4.320 -0.295 -0.279 0.249 71 K C -0.571 176.019 176.600 -0.017 0.000 1.157 71 K CA -0.947 55.256 56.287 -0.140 0.000 1.048 71 K CB -0.613 31.719 32.500 -0.281 0.000 1.498 71 K HN -0.445 7.849 8.250 0.102 0.018 0.344 72 I N 6.129 126.742 120.570 0.072 0.000 2.357 72 I HA -0.142 4.063 4.170 0.059 0.000 0.300 72 I C -0.693 175.488 176.117 0.106 0.000 1.159 72 I CA -0.332 61.024 61.300 0.093 0.000 1.339 72 I CB -0.765 37.316 38.000 0.136 0.000 1.458 72 I HN -0.249 7.998 8.210 0.101 0.024 0.577 73 R N 8.876 129.419 120.500 0.072 0.000 2.458 73 R HA -0.117 4.471 4.340 0.224 -0.114 0.303 73 R C -0.011 176.329 176.300 0.068 0.000 1.013 73 R CA 0.756 56.936 56.100 0.134 0.000 1.026 73 R CB 0.369 30.760 30.300 0.151 0.000 0.948 73 R HN -0.206 8.175 8.270 0.040 -0.087 0.417 74 K N 5.946 126.413 120.400 0.112 0.000 2.285 74 K HA -0.269 4.115 4.320 0.106 0.000 0.255 74 K C 0.001 176.611 176.600 0.016 0.000 1.000 74 K CA 1.027 57.373 56.287 0.098 0.000 0.887 74 K CB 0.479 33.065 32.500 0.144 0.000 0.997 74 K HN 0.451 8.777 8.250 0.127 0.000 0.510 75 D N 1.940 122.346 120.400 0.009 0.000 2.541 75 D HA -0.054 4.802 4.640 -0.033 -0.236 0.231 75 D C -0.261 176.037 176.300 -0.003 0.000 1.163 75 D CA 0.035 54.028 54.000 -0.011 0.000 1.077 75 D CB -1.058 39.739 40.800 -0.005 0.000 1.110 75 D HN -0.076 8.226 8.370 0.037 0.090 0.499 76 V N 0.405 120.314 119.914 -0.010 0.000 2.240 76 V HA 0.270 4.473 4.120 -0.015 -0.093 0.265 76 V C -0.137 175.951 176.094 -0.009 0.000 1.073 76 V CA -1.915 60.376 62.300 -0.016 0.000 0.857 76 V CB -1.443 30.356 31.823 -0.040 0.000 1.114 76 V HN 0.093 8.230 8.190 -0.009 0.047 0.469 77 D N 5.375 125.771 120.400 -0.007 0.000 3.000 77 D HA -0.381 4.256 4.640 -0.004 0.000 0.201 77 D C -1.232 175.063 176.300 -0.007 0.000 1.381 77 D CA 2.452 56.449 54.000 -0.005 0.000 2.051 77 D CB -0.275 40.524 40.800 -0.001 0.000 1.331 77 D HN 0.341 8.716 8.370 -0.007 -0.009 0.502 78 V N -7.161 112.747 119.914 -0.011 0.000 2.876 78 V HA 0.572 4.681 4.120 -0.019 0.000 0.312 78 V C -2.831 173.240 176.094 -0.037 0.000 1.085 78 V CA -3.337 58.951 62.300 -0.020 0.000 0.945 78 V CB 2.236 34.049 31.823 -0.016 0.000 1.017 78 V HN -0.644 7.442 8.190 -0.008 0.100 0.428 79 P HA 0.423 4.925 4.420 -0.113 -0.150 0.245 79 P C -1.333 175.880 177.300 -0.144 0.000 1.740 79 P CA -1.127 61.913 63.100 -0.100 0.000 1.125 79 P CB -1.289 30.364 31.700 -0.078 0.000 1.747 80 K N 1.268 121.575 120.400 -0.154 0.000 2.607 80 K HA 0.237 4.412 4.320 -0.243 0.000 0.287 80 K C -1.916 174.604 176.600 -0.133 0.000 0.996 80 K CA -0.793 55.397 56.287 -0.163 0.000 0.876 80 K CB 4.355 36.803 32.500 -0.087 0.000 1.496 80 K HN -0.502 7.674 8.250 -0.123 0.000 0.415 81 M N 1.040 120.576 119.600 -0.106 0.000 2.105 81 M HA 0.243 4.802 4.480 -0.036 -0.100 0.350 81 M C -0.161 176.153 176.300 0.024 0.000 1.308 81 M CA 0.686 55.971 55.300 -0.025 0.000 1.108 81 M CB 0.917 33.544 32.600 0.044 0.000 1.622 81 M HN 0.358 8.585 8.290 -0.105 0.000 0.468 82 V N 5.100 125.031 119.914 0.029 0.000 2.407 82 V HA -0.221 3.915 4.120 0.026 0.000 0.248 82 V C -0.456 175.660 176.094 0.036 0.000 1.055 82 V CA 1.345 63.663 62.300 0.029 0.000 1.049 82 V CB 0.431 32.271 31.823 0.028 0.000 0.662 82 V HN 0.727 9.026 8.190 0.034 -0.088 0.455 83 G N -2.714 106.117 108.800 0.052 0.000 2.721 83 G HA2 0.221 4.142 3.960 0.103 0.000 0.296 83 G HA3 0.221 4.229 3.960 0.081 0.000 0.296 83 G C -3.214 171.747 174.900 0.102 0.000 1.383 83 G CA -0.154 44.997 45.100 0.085 0.000 0.788 83 G HN -0.512 7.788 8.290 0.041 0.015 0.500 84 R N -4.382 116.154 120.500 0.060 0.000 2.430 84 R HA 0.086 4.592 4.340 -0.060 -0.203 0.325 84 R C -0.879 175.327 176.300 -0.157 0.000 1.048 84 R CA -0.791 55.231 56.100 -0.131 0.000 1.183 84 R CB -0.072 30.003 30.300 -0.375 0.000 1.406 84 R HN 0.068 8.376 8.270 0.064 0.000 0.694 85 K N 0.980 121.426 120.400 0.076 0.000 2.436 85 K HA -0.124 4.129 4.320 -0.111 0.000 0.282 85 K C -0.283 176.289 176.600 -0.047 0.000 1.044 85 K CA 0.390 56.644 56.287 -0.055 0.000 1.028 85 K CB 0.566 32.870 32.500 -0.326 0.000 0.919 85 K HN -0.022 8.404 8.250 0.294 0.000 0.474 86 c N 4.734 123.266 118.600 -0.113 0.000 2.442 86 c HA 0.168 4.841 4.570 -0.051 -0.133 0.362 86 c C 0.619 174.671 174.090 -0.064 0.000 1.242 86 c CA -0.597 55.683 56.329 -0.082 0.000 1.741 86 c CB -1.814 40.635 42.510 -0.102 0.000 2.378 86 c HN 0.453 8.601 8.230 -0.136 0.000 0.549 87 R N 5.211 125.702 120.500 -0.015 0.000 2.396 87 R HA 0.103 4.410 4.340 -0.054 0.000 0.292 87 R C -1.538 174.764 176.300 0.003 0.000 1.240 87 R CA -1.366 54.721 56.100 -0.021 0.000 1.270 87 R CB 0.571 30.866 30.300 -0.007 0.000 1.108 87 R HN 0.197 8.487 8.270 0.033 0.000 0.573 88 K N 3.866 124.259 120.400 -0.011 0.000 2.292 88 K HA -0.085 4.240 4.320 0.008 0.000 0.290 88 K C -0.249 176.350 176.600 -0.001 0.000 1.083 88 K CA 0.295 56.580 56.287 -0.002 0.000 0.918 88 K CB -0.056 32.438 32.500 -0.010 0.000 1.089 88 K HN 0.076 8.310 8.250 -0.026 0.000 0.473 89 D N 5.652 126.056 120.400 0.008 0.000 3.635 89 D HA -0.404 4.242 4.640 0.011 0.000 0.258 89 D C -0.279 176.023 176.300 0.003 0.000 1.899 89 D CA 2.228 56.232 54.000 0.007 0.000 1.163 89 D CB 0.090 40.892 40.800 0.002 0.000 0.848 89 D HN 0.128 8.507 8.370 0.015 0.000 1.044 90 D N -2.418 117.982 120.400 0.000 0.000 4.508 90 D HA -0.386 4.252 4.640 -0.003 0.000 0.178 90 D C -0.616 175.685 176.300 0.001 0.000 0.644 90 D CA 2.204 56.203 54.000 -0.002 0.000 1.244 90 D CB -0.130 40.665 40.800 -0.008 0.000 0.727 90 D HN 0.153 8.524 8.370 0.000 0.000 0.495 91 D N -1.383 119.019 120.400 0.003 0.000 2.722 91 D HA 0.120 4.765 4.640 0.009 0.000 0.231 91 D C -2.547 173.764 176.300 0.018 0.000 1.218 91 D CA -0.233 53.771 54.000 0.007 0.000 0.753 91 D CB 2.289 43.090 40.800 0.001 0.000 1.471 91 D HN -0.298 8.072 8.370 0.000 0.000 0.455 92 D N 2.301 122.718 120.400 0.029 0.000 2.308 92 D HA 0.165 4.865 4.640 0.100 0.000 0.242 92 D C -1.804 174.531 176.300 0.058 0.000 1.059 92 D CA -0.647 53.399 54.000 0.077 0.000 0.830 92 D CB 2.335 43.192 40.800 0.095 0.000 1.161 92 D HN 0.019 8.398 8.370 0.015 0.000 0.494 93 D N 2.239 122.720 120.400 0.135 0.000 2.541 93 D HA 0.149 4.802 4.640 0.022 0.000 0.276 93 D C -0.485 175.927 176.300 0.187 0.000 1.190 93 D CA -0.297 53.766 54.000 0.105 0.000 1.095 93 D CB 2.221 43.072 40.800 0.084 0.000 1.173 93 D HN -0.200 8.282 8.370 0.187 0.000 0.604 94 D N -2.459 118.056 120.400 0.192 0.000 2.467 94 D HA 0.277 5.019 4.640 0.170 0.000 0.245 94 D C -0.716 175.790 176.300 0.344 0.000 1.038 94 D CA -0.674 53.462 54.000 0.228 0.000 1.038 94 D CB 1.953 42.821 40.800 0.113 0.000 1.278 94 D HN 0.098 8.546 8.370 0.130 0.000 0.564 95 G N -0.822 108.130 108.800 0.254 0.000 2.756 95 G HA2 -0.306 3.703 3.960 0.081 0.000 0.272 95 G HA3 -0.306 3.595 3.960 -0.098 0.000 0.272 95 G C -1.378 173.689 174.900 0.279 0.000 1.128 95 G CA 0.014 45.186 45.100 0.120 0.000 1.145 95 G HN 0.082 8.448 8.290 0.126 0.000 0.545 96 Y N 0.000 120.213 120.300 -0.146 0.000 2.660 96 Y HA 0.000 4.514 4.550 -0.059 0.000 0.201 96 Y CA 0.000 58.045 58.100 -0.091 0.000 1.940 96 Y CB 0.000 38.437 38.460 -0.038 0.000 1.050 96 Y HN 0.000 8.338 8.280 0.097 0.000 0.758