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 2cuj_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGIDS GLSPSVLMAS NSGRRSAPPL NLTGLPGTEK LNEKEKELCQ DATA SEQUENCE VVRLVPGAYL EYKSALLNEC HKQGGLRLAQ ARALIKIDVN KTRKIYDFLI DATA SEQUENCE REGYITKA 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N 0.692 116.391 115.700 -0.001 0.000 3.425 2 S HA -0.177 4.292 4.470 -0.001 0.000 0.377 2 S C -1.432 173.167 174.600 -0.001 0.000 0.989 2 S CA 0.356 58.555 58.200 -0.001 0.000 1.183 2 S CB 0.129 63.328 63.200 -0.001 0.000 0.908 2 S HN -0.179 8.130 8.310 -0.001 0.000 0.472 3 S N -0.026 115.673 115.700 -0.001 0.000 2.537 3 S HA 0.215 4.684 4.470 -0.001 0.000 0.301 3 S C -0.026 174.573 174.600 -0.001 0.000 1.092 3 S CA -0.194 58.006 58.200 -0.001 0.000 1.048 3 S CB 0.986 64.185 63.200 -0.001 0.000 1.053 3 S HN -0.335 7.962 8.310 -0.001 0.012 0.501 4 G N 1.731 110.530 108.800 -0.002 0.000 2.339 4 G HA2 -0.038 3.921 3.960 -0.002 0.000 0.302 4 G HA3 -0.038 3.921 3.960 -0.002 0.000 0.302 4 G C -1.549 173.350 174.900 -0.002 0.000 1.425 4 G CA -0.633 44.466 45.100 -0.002 0.000 0.899 4 G HN -0.295 7.994 8.290 -0.001 0.000 0.619 5 S N -0.473 115.226 115.700 -0.002 0.000 2.558 5 S HA 0.135 4.604 4.470 -0.002 0.000 0.291 5 S C -0.221 174.378 174.600 -0.002 0.000 1.306 5 S CA 0.664 58.863 58.200 -0.002 0.000 1.056 5 S CB 1.427 64.626 63.200 -0.002 0.000 0.836 5 S HN -0.164 8.145 8.310 -0.002 0.000 0.504 6 S N 2.369 118.068 115.700 -0.002 0.000 2.527 6 S HA 0.250 4.719 4.470 -0.001 0.000 0.225 6 S C -0.352 174.247 174.600 -0.001 0.000 1.046 6 S CA 0.903 59.102 58.200 -0.001 0.000 0.929 6 S CB 0.656 63.855 63.200 -0.001 0.000 0.851 6 S HN 0.652 8.961 8.310 -0.002 0.000 0.565 7 G N 1.480 110.279 108.800 -0.001 0.000 2.040 7 G HA2 0.147 4.106 3.960 -0.002 0.000 0.195 7 G HA3 0.147 4.106 3.960 -0.001 0.000 0.195 7 G C -1.343 173.556 174.900 -0.001 0.000 2.245 7 G CA -0.700 44.399 45.100 -0.001 0.000 0.911 7 G HN -0.023 8.266 8.290 -0.001 0.000 0.566 8 I N -0.430 120.139 120.570 -0.001 0.000 2.947 8 I HA 1.016 5.185 4.170 -0.001 0.000 0.314 8 I C -1.318 174.798 176.117 -0.001 0.000 1.028 8 I CA -1.244 60.055 61.300 -0.001 0.000 1.077 8 I CB 3.022 41.021 38.000 -0.002 0.000 1.274 8 I HN 0.276 8.485 8.210 -0.002 0.000 0.485 9 D N 1.699 122.099 120.400 -0.001 0.000 2.726 9 D HA 0.028 4.667 4.640 -0.001 0.000 0.203 9 D C -1.761 174.539 176.300 -0.001 0.000 1.297 9 D CA -0.362 53.637 54.000 -0.001 0.000 0.863 9 D CB 1.001 41.800 40.800 -0.001 0.000 1.669 9 D HN 0.180 8.549 8.370 -0.001 0.000 0.561 10 S N 1.488 117.187 115.700 -0.001 0.000 2.429 10 S HA 0.233 4.702 4.470 -0.001 0.000 0.302 10 S C 0.638 175.237 174.600 -0.001 0.000 1.115 10 S CA -0.457 57.742 58.200 -0.001 0.000 1.095 10 S CB 0.463 63.662 63.200 -0.001 0.000 0.987 10 S HN 0.061 8.370 8.310 -0.001 0.000 0.474 11 G N 5.388 114.188 108.800 -0.001 0.000 3.814 11 G HA2 0.241 4.201 3.960 -0.001 0.000 0.293 11 G HA3 0.241 4.201 3.960 -0.000 0.000 0.293 11 G C -0.906 173.994 174.900 -0.000 0.000 1.243 11 G CA -0.280 44.820 45.100 -0.001 0.000 1.053 11 G HN 0.304 8.593 8.290 -0.001 0.000 0.562 12 L N -0.747 120.476 121.223 -0.000 0.000 2.346 12 L HA 0.196 4.536 4.340 -0.000 0.000 0.274 12 L C -0.228 176.642 176.870 -0.000 0.000 1.007 12 L CA -0.364 54.476 54.840 -0.000 0.000 0.818 12 L CB 2.362 44.420 42.059 -0.000 0.000 1.284 12 L HN -0.727 7.417 8.230 -0.001 0.086 0.424 13 S N 3.458 119.158 115.700 0.000 0.000 2.665 13 S HA 0.330 4.800 4.470 -0.000 0.000 0.230 13 S C -1.309 173.292 174.600 0.000 0.000 1.326 13 S CA -1.129 57.071 58.200 0.000 0.000 1.055 13 S CB -0.292 62.908 63.200 0.000 0.000 1.178 13 S HN 0.030 8.340 8.310 0.000 0.000 0.489 14 P HA 0.229 4.649 4.420 0.001 0.000 0.273 14 P C -1.362 175.938 177.300 0.001 0.000 1.250 14 P CA -0.288 62.812 63.100 0.001 0.000 0.793 14 P CB 0.873 32.573 31.700 0.000 0.000 1.011 15 S N -1.099 114.602 115.700 0.002 0.000 2.677 15 S HA 0.226 4.697 4.470 0.002 0.000 0.304 15 S C -1.116 173.486 174.600 0.003 0.000 1.108 15 S CA -0.979 57.223 58.200 0.002 0.000 0.944 15 S CB 1.722 64.924 63.200 0.003 0.000 1.127 15 S HN -0.160 8.151 8.310 0.002 0.000 0.511 16 V N 1.911 121.827 119.914 0.004 0.000 2.539 16 V HA 0.222 4.344 4.120 0.004 0.000 0.292 16 V C -0.902 175.196 176.094 0.007 0.000 1.045 16 V CA -0.169 62.134 62.300 0.005 0.000 0.945 16 V CB 0.674 32.500 31.823 0.005 0.000 0.993 16 V HN 0.277 8.469 8.190 0.004 0.000 0.464 17 L N 4.609 125.837 121.223 0.007 0.000 2.260 17 L HA 0.481 4.826 4.340 0.009 0.000 0.265 17 L C -0.535 176.341 176.870 0.011 0.000 1.015 17 L CA -0.932 53.913 54.840 0.009 0.000 0.826 17 L CB 1.738 43.801 42.059 0.007 0.000 1.373 17 L HN 0.080 8.313 8.230 0.007 0.000 0.450 18 M N 1.380 120.987 119.600 0.012 0.000 2.142 18 M HA 0.318 4.808 4.480 0.016 0.000 0.299 18 M C -1.352 174.955 176.300 0.011 0.000 0.960 18 M CA -0.398 54.910 55.300 0.014 0.000 0.920 18 M CB 0.714 33.325 32.600 0.018 0.000 1.541 18 M HN 0.109 8.405 8.290 0.010 0.000 0.429 19 A N 3.578 126.405 122.820 0.011 0.000 2.515 19 A HA 0.416 4.740 4.320 0.007 0.000 0.298 19 A C -1.077 176.512 177.584 0.008 0.000 1.059 19 A CA -0.583 51.459 52.037 0.008 0.000 0.698 19 A CB 1.672 20.676 19.000 0.006 0.000 1.289 19 A HN 0.303 8.460 8.150 0.012 0.000 0.404 20 S N 1.727 117.431 115.700 0.007 0.000 2.451 20 S HA 0.265 4.740 4.470 0.008 0.000 0.301 20 S C -0.892 173.711 174.600 0.005 0.000 1.116 20 S CA -0.288 57.916 58.200 0.006 0.000 1.093 20 S CB 0.441 63.644 63.200 0.005 0.000 1.017 20 S HN 0.182 8.496 8.310 0.006 0.000 0.482 21 N N 4.623 123.326 118.700 0.005 0.000 2.708 21 N HA 0.017 4.758 4.740 0.003 0.000 0.257 21 N C -1.565 173.947 175.510 0.003 0.000 1.373 21 N CA -0.492 52.560 53.050 0.003 0.000 0.843 21 N CB 0.719 39.208 38.487 0.003 0.000 1.503 21 N HN 0.088 8.472 8.380 0.006 0.000 0.504 22 S N -0.376 115.326 115.700 0.003 0.000 2.584 22 S HA 0.105 4.577 4.470 0.003 0.000 0.270 22 S C -0.083 174.518 174.600 0.002 0.000 1.346 22 S CA -0.154 58.047 58.200 0.002 0.000 1.018 22 S CB 0.611 63.812 63.200 0.002 0.000 0.899 22 S HN 0.060 8.371 8.310 0.002 0.000 0.542 23 G N 0.384 109.186 108.800 0.002 0.000 2.816 23 G HA2 0.175 4.135 3.960 0.001 0.000 0.288 23 G HA3 0.175 4.136 3.960 0.002 0.000 0.288 23 G C -2.074 172.827 174.900 0.001 0.000 1.334 23 G CA -0.404 44.697 45.100 0.002 0.000 0.978 23 G HN -0.058 8.234 8.290 0.002 0.000 0.493 24 R N 0.914 121.414 120.500 0.000 0.000 2.297 24 R HA 0.184 4.525 4.340 0.000 0.000 0.308 24 R C 0.768 177.068 176.300 -0.000 0.000 1.029 24 R CA -0.911 55.189 56.100 -0.000 0.000 0.929 24 R CB 1.120 31.419 30.300 -0.001 0.000 1.046 24 R HN 0.151 8.421 8.270 0.000 0.000 0.461 25 R N 4.789 125.289 120.500 0.000 0.000 2.122 25 R HA -0.265 4.075 4.340 0.001 0.000 0.236 25 R C 0.676 176.975 176.300 -0.001 0.000 1.129 25 R CA 2.171 58.271 56.100 0.000 0.000 0.925 25 R CB 0.087 30.388 30.300 0.001 0.000 0.850 25 R HN 0.450 8.720 8.270 0.000 0.000 0.431 26 S N 0.890 116.590 115.700 -0.001 0.000 2.681 26 S HA 0.005 4.474 4.470 -0.002 0.000 0.313 26 S C -1.682 172.917 174.600 -0.003 0.000 1.137 26 S CA -0.402 57.797 58.200 -0.002 0.000 1.045 26 S CB -0.322 62.877 63.200 -0.002 0.000 1.208 26 S HN -0.086 8.224 8.310 -0.001 0.000 0.523 27 A N 5.803 128.621 122.820 -0.003 0.000 2.515 27 A HA 0.466 4.783 4.320 -0.004 0.000 0.296 27 A C -2.646 174.934 177.584 -0.006 0.000 1.094 27 A CA -2.269 49.766 52.037 -0.004 0.000 0.718 27 A CB 0.774 19.772 19.000 -0.004 0.000 1.307 27 A HN -0.304 7.844 8.150 -0.003 0.000 0.408 28 P HA 0.353 4.767 4.420 -0.011 0.000 0.273 28 P C -2.080 175.213 177.300 -0.013 0.000 1.250 28 P CA -1.156 61.938 63.100 -0.010 0.000 0.793 28 P CB -0.957 30.737 31.700 -0.010 0.000 1.011 29 P HA -0.066 4.341 4.420 -0.021 0.000 0.273 29 P C -1.129 176.158 177.300 -0.022 0.000 1.250 29 P CA -0.800 62.287 63.100 -0.022 0.000 0.793 29 P CB 0.925 32.608 31.700 -0.028 0.000 1.011 30 L N -0.216 120.991 121.223 -0.027 0.000 2.462 30 L HA -0.040 4.289 4.340 -0.019 0.000 0.272 30 L C -0.206 176.646 176.870 -0.030 0.000 1.166 30 L CA 0.033 54.857 54.840 -0.025 0.000 0.880 30 L CB 0.755 42.797 42.059 -0.028 0.000 1.142 30 L HN -0.001 8.211 8.230 -0.030 0.000 0.473 31 N N 5.526 124.212 118.700 -0.023 0.000 2.406 31 N HA -0.095 4.630 4.740 -0.026 0.000 0.269 31 N C 0.565 176.059 175.510 -0.028 0.000 1.210 31 N CA 0.706 53.742 53.050 -0.024 0.000 0.966 31 N CB -0.238 38.238 38.487 -0.018 0.000 1.293 31 N HN 0.248 8.617 8.380 -0.019 0.000 0.491 32 L N 2.445 123.646 121.223 -0.036 0.000 2.005 32 L HA -0.183 4.131 4.340 -0.042 0.000 0.207 32 L C 0.895 177.746 176.870 -0.032 0.000 1.072 32 L CA 1.731 56.546 54.840 -0.041 0.000 0.744 32 L CB 0.054 42.080 42.059 -0.055 0.000 0.895 32 L HN -0.615 7.592 8.230 -0.038 0.000 0.433 33 T N -1.626 112.911 114.554 -0.028 0.000 2.576 33 T HA -0.345 3.991 4.350 -0.023 0.000 0.251 33 T C 0.954 175.643 174.700 -0.018 0.000 1.050 33 T CA 2.731 64.817 62.100 -0.022 0.000 1.286 33 T CB -0.632 68.224 68.868 -0.019 0.000 1.028 33 T HN -0.289 7.933 8.240 -0.030 0.000 0.509 34 G N 7.116 115.906 108.800 -0.017 0.000 3.031 34 G HA2 -0.296 3.656 3.960 -0.012 0.000 0.198 34 G HA3 -0.296 3.656 3.960 -0.013 0.000 0.198 34 G C -1.314 173.578 174.900 -0.014 0.000 1.242 34 G CA -0.416 44.675 45.100 -0.014 0.000 0.878 34 G HN 0.001 8.280 8.290 -0.019 0.000 0.493 35 L N 3.123 124.336 121.223 -0.017 0.000 2.543 35 L HA -0.008 4.324 4.340 -0.014 0.000 0.285 35 L C -1.140 175.720 176.870 -0.017 0.000 1.236 35 L CA -0.503 54.326 54.840 -0.017 0.000 0.871 35 L CB -0.174 41.872 42.059 -0.023 0.000 1.121 35 L HN -0.153 8.066 8.230 -0.020 0.000 0.501 36 P HA 0.006 4.419 4.420 -0.012 0.000 0.271 36 P C 0.206 177.496 177.300 -0.017 0.000 1.220 36 P CA 0.505 63.597 63.100 -0.013 0.000 0.768 36 P CB 0.533 32.227 31.700 -0.011 0.000 0.848 37 G N 3.323 112.115 108.800 -0.014 0.000 2.195 37 G HA2 -0.353 3.603 3.960 -0.007 0.000 0.246 37 G HA3 -0.353 3.599 3.960 -0.014 0.000 0.246 37 G C 1.711 176.603 174.900 -0.014 0.000 0.984 37 G CA 0.803 45.896 45.100 -0.012 0.000 0.633 37 G HN 0.425 8.708 8.290 -0.011 0.000 0.525 38 T N 1.394 115.935 114.554 -0.021 0.000 2.869 38 T HA -0.372 3.952 4.350 -0.043 0.000 0.270 38 T C -0.266 174.419 174.700 -0.025 0.000 1.082 38 T CA 4.100 66.182 62.100 -0.031 0.000 1.123 38 T CB -0.197 68.652 68.868 -0.031 0.000 0.856 38 T HN -0.443 7.706 8.240 -0.020 0.080 0.499 39 E N -5.083 115.109 120.200 -0.013 0.000 2.364 39 E HA -0.126 4.218 4.350 -0.010 0.000 0.196 39 E C 0.529 177.131 176.600 0.002 0.000 0.990 39 E CA 0.329 56.725 56.400 -0.007 0.000 0.886 39 E CB 0.101 29.798 29.700 -0.004 0.000 0.866 39 E HN -0.009 8.285 8.360 -0.012 0.060 0.493 40 K N -1.904 118.499 120.400 0.005 0.000 2.152 40 K HA -0.202 4.128 4.320 0.016 0.000 0.206 40 K C 0.421 177.039 176.600 0.031 0.000 1.048 40 K CA 2.021 58.318 56.287 0.017 0.000 0.933 40 K CB 0.172 32.682 32.500 0.016 0.000 0.721 40 K HN 0.051 8.152 8.250 -0.000 0.148 0.447 41 L N -7.845 113.392 121.223 0.024 0.000 2.421 41 L HA 0.331 4.743 4.340 0.061 -0.036 0.267 41 L C -1.217 175.655 176.870 0.004 0.000 1.036 41 L CA -2.087 52.772 54.840 0.031 0.000 0.829 41 L CB 1.774 43.843 42.059 0.018 0.000 1.437 41 L HN -0.823 7.393 8.230 0.007 0.018 0.488 42 N N -2.213 116.489 118.700 0.002 0.000 2.815 42 N HA 0.246 4.983 4.740 -0.006 0.000 0.315 42 N C 0.643 176.128 175.510 -0.041 0.000 1.320 42 N CA -0.887 52.160 53.050 -0.004 0.000 0.846 42 N CB 2.933 41.437 38.487 0.029 0.000 1.344 42 N HN -0.385 8.465 8.380 0.014 -0.462 0.593 43 E N 0.985 121.167 120.200 -0.031 0.000 2.160 43 E HA -0.332 3.977 4.350 -0.068 0.000 0.195 43 E C 1.688 178.241 176.600 -0.078 0.000 0.991 43 E CA 3.718 60.087 56.400 -0.052 0.000 0.810 43 E CB -0.569 29.114 29.700 -0.029 0.000 0.742 43 E HN 0.479 8.831 8.360 -0.012 0.000 0.466 44 K N -2.122 118.254 120.400 -0.040 0.000 2.001 44 K HA -0.373 3.928 4.320 -0.032 0.000 0.214 44 K C 2.429 178.883 176.600 -0.244 0.000 1.050 44 K CA 3.697 59.958 56.287 -0.044 0.000 0.934 44 K CB -0.423 32.150 32.500 0.121 0.000 0.718 44 K HN 0.034 8.264 8.250 -0.002 0.019 0.443 45 E N -1.782 118.260 120.200 -0.264 0.000 2.046 45 E HA -0.209 3.680 4.350 -0.769 0.000 0.190 45 E C 2.264 178.562 176.600 -0.503 0.000 0.982 45 E CA 2.678 58.752 56.400 -0.545 0.000 0.800 45 E CB -0.407 28.963 29.700 -0.550 0.000 0.756 45 E HN -0.591 7.692 8.360 -0.129 0.000 0.449 46 K N -1.030 119.182 120.400 -0.314 0.000 2.242 46 K HA -0.392 3.777 4.320 -0.251 0.000 0.206 46 K C 2.131 178.598 176.600 -0.221 0.000 1.045 46 K CA 3.428 59.574 56.287 -0.235 0.000 0.930 46 K CB -0.178 32.237 32.500 -0.142 0.000 0.726 46 K HN 0.057 8.164 8.250 -0.239 0.000 0.462 47 E N -0.569 119.493 120.200 -0.231 0.000 2.047 47 E HA -0.287 3.979 4.350 -0.140 0.000 0.191 47 E C 1.888 178.360 176.600 -0.214 0.000 0.987 47 E CA 3.017 59.303 56.400 -0.190 0.000 0.799 47 E CB -0.275 29.320 29.700 -0.174 0.000 0.752 47 E HN -0.530 7.642 8.360 -0.248 0.039 0.449 48 L N -0.826 120.205 121.223 -0.319 0.000 2.042 48 L HA -0.384 3.834 4.340 -0.204 0.000 0.210 48 L C 2.568 179.318 176.870 -0.200 0.000 1.076 48 L CA 2.791 57.463 54.840 -0.280 0.000 0.749 48 L CB -0.258 41.560 42.059 -0.401 0.000 0.893 48 L HN -0.133 7.765 8.230 -0.422 0.079 0.432 49 C N -3.702 115.450 119.300 -0.246 0.000 2.411 49 C HA -0.366 4.093 4.460 -0.122 -0.072 0.279 49 C C 2.570 177.500 174.990 -0.099 0.000 1.288 49 C CA 3.548 62.469 59.018 -0.161 0.000 1.764 49 C CB -1.922 25.710 27.740 -0.181 0.000 1.974 49 C HN -0.250 7.768 8.230 -0.339 0.008 0.498 50 Q N -0.140 119.597 119.800 -0.104 0.000 1.990 50 Q HA -0.229 4.077 4.340 -0.057 0.000 0.195 50 Q C 2.102 178.069 176.000 -0.054 0.000 0.977 50 Q CA 2.391 58.151 55.803 -0.070 0.000 0.828 50 Q CB -0.001 28.695 28.738 -0.070 0.000 0.896 50 Q HN -0.624 7.426 8.270 -0.135 0.139 0.447 51 V N -0.696 119.181 119.914 -0.062 0.000 2.282 51 V HA -0.398 3.703 4.120 -0.032 0.000 0.249 51 V C 0.999 177.076 176.094 -0.029 0.000 1.057 51 V CA 3.418 65.693 62.300 -0.042 0.000 1.032 51 V CB 0.291 32.086 31.823 -0.046 0.000 0.645 51 V HN -0.324 7.818 8.190 -0.080 0.000 0.447 52 V N -4.639 115.254 119.914 -0.035 0.000 3.041 52 V HA -0.213 3.909 4.120 0.003 0.000 0.260 52 V C -0.188 175.906 176.094 -0.000 0.000 1.105 52 V CA 0.873 63.168 62.300 -0.008 0.000 1.125 52 V CB 0.121 31.945 31.823 0.003 0.000 0.730 52 V HN -0.056 7.988 8.190 -0.060 0.110 0.479 53 R N -5.637 114.853 120.500 -0.016 0.000 3.332 53 R HA -0.387 4.072 4.340 -0.019 -0.130 0.263 53 R C -1.735 174.570 176.300 0.008 0.000 1.053 53 R CA 0.310 56.405 56.100 -0.008 0.000 0.705 53 R CB -3.124 27.176 30.300 -0.000 0.000 1.166 53 R HN -0.458 7.553 8.270 -0.033 0.239 0.427 54 L N -2.606 118.620 121.223 0.005 0.000 2.354 54 L HA 0.509 4.882 4.340 0.056 0.000 0.269 54 L C -1.599 175.276 176.870 0.009 0.000 1.005 54 L CA -2.130 52.733 54.840 0.039 0.000 0.819 54 L CB 3.613 45.729 42.059 0.094 0.000 1.311 54 L HN -0.432 7.662 8.230 -0.022 0.123 0.423 55 V N 4.715 124.643 119.914 0.024 0.000 2.655 55 V HA 0.047 4.157 4.120 -0.018 0.000 0.300 55 V C -0.036 176.042 176.094 -0.027 0.000 1.044 55 V CA -0.917 61.380 62.300 -0.006 0.000 1.095 55 V CB 0.128 31.953 31.823 0.003 0.000 0.952 55 V HN 0.239 8.462 8.190 0.055 0.000 0.485 56 P HA 0.015 4.394 4.420 -0.069 0.000 0.216 56 P C 1.314 178.602 177.300 -0.021 0.000 1.153 56 P CA 2.044 65.114 63.100 -0.049 0.000 0.844 56 P CB 0.505 32.163 31.700 -0.070 0.000 0.787 57 G N -2.937 105.839 108.800 -0.039 0.000 2.470 57 G HA2 -0.247 3.678 3.960 -0.035 0.000 0.220 57 G HA3 -0.247 3.760 3.960 -0.038 -0.070 0.220 57 G C 0.076 174.913 174.900 -0.104 0.000 1.121 57 G CA 1.319 46.390 45.100 -0.048 0.000 0.766 57 G HN 0.405 8.673 8.290 -0.036 0.000 0.553 58 A N 0.479 123.201 122.820 -0.163 0.000 1.956 58 A HA 0.106 4.254 4.320 -0.287 0.000 0.212 58 A C 0.949 177.985 177.584 -0.913 0.000 1.188 58 A CA 1.095 52.903 52.037 -0.381 0.000 0.675 58 A CB -0.315 18.563 19.000 -0.203 0.000 0.845 58 A HN -0.851 7.088 8.150 -0.110 0.144 0.455 59 Y N 0.137 120.018 120.300 -0.699 0.000 2.365 59 Y HA -0.463 3.585 4.550 -0.838 0.000 0.287 59 Y C 0.866 176.499 175.900 -0.445 0.000 1.162 59 Y CA 3.223 60.960 58.100 -0.605 0.000 1.260 59 Y CB -0.147 38.169 38.460 -0.241 0.000 0.976 59 Y HN -0.285 7.887 8.280 -0.180 0.000 0.548 60 L N -3.349 117.658 121.223 -0.361 0.000 2.131 60 L HA -0.305 3.812 4.340 -0.372 0.000 0.206 60 L C 2.048 178.751 176.870 -0.279 0.000 1.087 60 L CA 2.568 57.237 54.840 -0.285 0.000 0.767 60 L CB -0.582 41.423 42.059 -0.090 0.000 0.917 60 L HN -0.659 7.384 8.230 -0.228 0.051 0.441 61 E N -1.773 118.254 120.200 -0.288 0.000 2.265 61 E HA -0.297 4.018 4.350 -0.058 0.000 0.196 61 E C 2.539 179.181 176.600 0.070 0.000 0.996 61 E CA 2.893 59.235 56.400 -0.097 0.000 0.832 61 E CB -0.290 29.393 29.700 -0.029 0.000 0.756 61 E HN -0.352 7.681 8.360 -0.378 0.101 0.491 62 Y N -2.910 117.300 120.300 -0.150 0.000 2.337 62 Y HA -0.124 4.364 4.550 -0.104 0.000 0.293 62 Y C 1.718 177.499 175.900 -0.198 0.000 1.123 62 Y CA -0.499 57.507 58.100 -0.156 0.000 1.201 62 Y CB -1.527 36.839 38.460 -0.157 0.000 1.011 62 Y HN -0.605 7.347 8.280 -0.484 0.037 0.545 63 K N -0.161 120.138 120.400 -0.169 0.000 1.980 63 K HA -0.483 3.694 4.320 -0.237 0.000 0.223 63 K C 2.371 178.898 176.600 -0.122 0.000 1.052 63 K CA 3.411 59.569 56.287 -0.216 0.000 0.974 63 K CB -0.941 31.387 32.500 -0.287 0.000 0.734 63 K HN -0.741 7.229 8.250 -0.292 0.105 0.447 64 S N -0.175 115.473 115.700 -0.087 0.000 2.414 64 S HA -0.469 3.971 4.470 -0.049 0.000 0.238 64 S C 1.927 176.493 174.600 -0.056 0.000 1.055 64 S CA 3.346 61.516 58.200 -0.051 0.000 1.174 64 S CB -0.396 62.792 63.200 -0.019 0.000 1.087 64 S HN -0.470 7.783 8.310 -0.094 0.000 0.428 65 A N 0.687 123.491 122.820 -0.027 0.000 1.870 65 A HA -0.389 3.919 4.320 -0.021 0.000 0.219 65 A C 1.889 179.443 177.584 -0.052 0.000 1.224 65 A CA 2.878 54.900 52.037 -0.026 0.000 0.650 65 A CB -0.909 18.087 19.000 -0.007 0.000 0.836 65 A HN -0.550 7.595 8.150 -0.009 0.000 0.454 66 L N -2.701 118.494 121.223 -0.047 0.000 2.034 66 L HA -0.484 3.839 4.340 -0.028 0.000 0.217 66 L C 2.549 179.361 176.870 -0.096 0.000 1.077 66 L CA 3.029 57.843 54.840 -0.045 0.000 0.769 66 L CB -0.390 41.659 42.059 -0.018 0.000 0.890 66 L HN -0.095 8.118 8.230 -0.029 0.000 0.435 67 L N -5.178 115.938 121.223 -0.179 0.000 2.291 67 L HA -0.313 3.806 4.340 -0.368 0.000 0.214 67 L C 2.231 178.775 176.870 -0.542 0.000 1.120 67 L CA 2.348 56.937 54.840 -0.418 0.000 0.799 67 L CB -0.818 40.977 42.059 -0.440 0.000 0.925 67 L HN 0.452 8.524 8.230 -0.148 0.070 0.446 68 N N 1.384 119.957 118.700 -0.212 0.000 2.051 68 N HA -0.300 4.443 4.740 0.005 0.000 0.192 68 N C 2.075 177.576 175.510 -0.015 0.000 1.049 68 N CA 3.720 56.733 53.050 -0.061 0.000 0.845 68 N CB -0.072 38.407 38.487 -0.013 0.000 1.031 68 N HN 0.367 8.383 8.380 -0.149 0.275 0.425 69 E N 0.426 120.611 120.200 -0.025 0.000 2.049 69 E HA -0.303 4.053 4.350 0.011 0.000 0.198 69 E C 2.185 178.796 176.600 0.018 0.000 1.007 69 E CA 3.267 59.666 56.400 -0.001 0.000 0.809 69 E CB -0.216 29.477 29.700 -0.013 0.000 0.749 69 E HN -0.264 8.072 8.360 -0.040 0.000 0.450 70 C N -2.168 117.132 119.300 -0.001 0.000 2.413 70 C HA -0.410 4.078 4.460 0.047 0.000 0.278 70 C C 1.614 176.668 174.990 0.107 0.000 1.224 70 C CA 3.708 62.748 59.018 0.037 0.000 1.732 70 C CB -0.370 27.382 27.740 0.020 0.000 2.050 70 C HN -0.835 7.374 8.230 -0.035 0.000 0.463 71 H N -1.022 118.068 119.070 0.033 0.000 2.362 71 H HA -0.348 4.225 4.556 0.028 0.000 0.294 71 H C 1.592 176.932 175.328 0.020 0.000 1.113 71 H CA 2.294 58.358 56.048 0.027 0.000 1.253 71 H CB 0.130 29.908 29.762 0.026 0.000 1.363 71 H HN -0.334 7.815 8.280 -0.042 0.106 0.494 72 K N -1.873 118.618 120.400 0.151 0.000 1.985 72 K HA -0.280 4.084 4.320 0.073 0.000 0.210 72 K C 1.785 178.421 176.600 0.060 0.000 1.047 72 K CA 2.703 59.039 56.287 0.081 0.000 0.932 72 K CB 0.275 32.809 32.500 0.057 0.000 0.716 72 K HN -0.404 7.924 8.250 0.145 0.009 0.439 73 Q N -2.863 116.971 119.800 0.056 0.000 2.123 73 Q HA -0.011 4.350 4.340 0.035 0.000 0.193 73 Q C 1.292 177.323 176.000 0.051 0.000 0.981 73 Q CA 0.951 56.780 55.803 0.043 0.000 0.833 73 Q CB 0.948 29.705 28.738 0.032 0.000 0.914 73 Q HN -0.386 7.919 8.270 0.058 0.000 0.484 74 G N -3.114 105.722 108.800 0.060 0.000 2.367 74 G HA2 -0.169 3.892 3.960 0.087 0.000 0.181 74 G HA3 -0.169 3.825 3.960 0.057 0.000 0.181 74 G C -1.005 173.931 174.900 0.060 0.000 1.000 74 G CA -0.355 44.784 45.100 0.066 0.000 0.693 74 G HN 0.211 8.536 8.290 0.058 0.000 0.480 75 G N 0.211 109.043 108.800 0.052 0.000 2.866 75 G HA2 0.258 4.259 3.960 0.067 0.000 0.318 75 G HA3 0.258 4.245 3.960 0.044 0.000 0.318 75 G C -1.619 173.315 174.900 0.056 0.000 1.336 75 G CA -0.667 44.467 45.100 0.056 0.000 1.067 75 G HN -0.436 7.881 8.290 0.045 0.000 0.515 76 L N 6.051 127.327 121.223 0.088 0.000 2.325 76 L HA 0.406 4.911 4.340 0.020 -0.153 0.281 76 L C -1.573 175.351 176.870 0.091 0.000 1.004 76 L CA -1.009 53.873 54.840 0.070 0.000 0.823 76 L CB 3.275 45.382 42.059 0.081 0.000 1.236 76 L HN -0.461 7.840 8.230 0.118 0.000 0.415 77 R N 5.043 125.500 120.500 -0.072 0.000 2.843 77 R HA 0.440 4.721 4.340 -0.098 0.000 0.232 77 R C 0.713 176.636 176.300 -0.628 0.000 1.305 77 R CA -1.748 54.212 56.100 -0.233 0.000 1.096 77 R CB 0.959 31.203 30.300 -0.094 0.000 1.455 77 R HN -0.381 7.846 8.270 -0.071 0.000 0.520 78 L N 0.094 120.911 121.223 -0.676 0.000 2.056 78 L HA -0.164 3.680 4.340 -0.828 0.000 0.207 78 L C 1.831 178.527 176.870 -0.291 0.000 1.078 78 L CA 3.086 57.583 54.840 -0.571 0.000 0.749 78 L CB -0.752 41.122 42.059 -0.308 0.000 0.901 78 L HN 0.335 8.293 8.230 -0.453 0.000 0.433 79 A N -2.557 120.147 122.820 -0.193 0.000 2.032 79 A HA -0.236 4.022 4.320 -0.104 0.000 0.221 79 A C 1.346 178.858 177.584 -0.120 0.000 1.165 79 A CA 2.617 54.581 52.037 -0.122 0.000 0.645 79 A CB -1.208 17.742 19.000 -0.083 0.000 0.807 79 A HN 0.282 8.322 8.150 -0.183 0.000 0.453 80 Q N -2.976 116.735 119.800 -0.147 0.000 2.226 80 Q HA -0.204 4.083 4.340 -0.088 0.000 0.199 80 Q C 1.852 177.775 176.000 -0.129 0.000 0.945 80 Q CA 2.182 57.916 55.803 -0.115 0.000 0.861 80 Q CB 0.767 29.450 28.738 -0.091 0.000 0.953 80 Q HN -0.688 7.323 8.270 -0.190 0.145 0.490 81 A N 1.758 124.463 122.820 -0.191 0.000 1.834 81 A HA -0.468 3.788 4.320 -0.107 0.000 0.216 81 A C 1.253 178.757 177.584 -0.134 0.000 1.203 81 A CA 3.579 55.520 52.037 -0.160 0.000 0.621 81 A CB -0.693 18.168 19.000 -0.231 0.000 0.841 81 A HN 0.485 8.408 8.150 -0.275 0.062 0.446 82 R N -2.409 118.007 120.500 -0.140 0.000 2.204 82 R HA -0.435 3.838 4.340 -0.111 0.000 0.253 82 R C 1.417 177.649 176.300 -0.112 0.000 1.172 82 R CA 3.070 59.102 56.100 -0.114 0.000 0.994 82 R CB -0.616 29.627 30.300 -0.095 0.000 0.874 82 R HN -0.175 7.989 8.270 -0.175 0.000 0.462 83 A N -1.529 121.228 122.820 -0.105 0.000 1.903 83 A HA -0.086 4.184 4.320 -0.083 0.000 0.213 83 A C 1.129 178.657 177.584 -0.094 0.000 1.185 83 A CA 1.807 53.791 52.037 -0.089 0.000 0.628 83 A CB -0.588 18.368 19.000 -0.073 0.000 0.830 83 A HN -0.810 7.102 8.150 -0.111 0.171 0.446 84 L N -3.166 117.999 121.223 -0.096 0.000 2.261 84 L HA -0.298 4.000 4.340 -0.070 0.000 0.216 84 L C 1.581 178.375 176.870 -0.127 0.000 1.114 84 L CA 2.418 57.205 54.840 -0.089 0.000 0.777 84 L CB 0.256 42.271 42.059 -0.073 0.000 0.910 84 L HN -0.364 7.716 8.230 -0.097 0.092 0.440 85 I N -9.329 111.128 120.570 -0.188 0.000 4.139 85 I HA 0.033 4.012 4.170 -0.318 0.000 0.320 85 I C -0.258 175.711 176.117 -0.247 0.000 1.290 85 I CA -0.532 60.575 61.300 -0.322 0.000 1.253 85 I CB 1.179 38.843 38.000 -0.559 0.000 1.122 85 I HN -0.662 7.398 8.210 -0.167 0.049 0.421 86 K N -2.251 118.051 120.400 -0.163 0.000 3.129 86 K HA -0.311 3.997 4.320 -0.094 -0.044 0.273 86 K C -0.636 175.895 176.600 -0.115 0.000 1.123 86 K CA 1.015 57.233 56.287 -0.114 0.000 0.800 86 K CB -2.873 29.574 32.500 -0.088 0.000 1.238 86 K HN -0.157 7.802 8.250 -0.149 0.202 0.492 87 I N -8.050 112.436 120.570 -0.139 0.000 2.797 87 I HA 0.229 4.351 4.170 -0.080 0.000 0.307 87 I C -1.560 174.516 176.117 -0.069 0.000 1.033 87 I CA -2.691 58.544 61.300 -0.107 0.000 1.071 87 I CB 2.704 40.616 38.000 -0.148 0.000 1.255 87 I HN -0.884 7.210 8.210 -0.163 0.018 0.445 88 D N 2.368 122.745 120.400 -0.039 0.000 2.570 88 D HA -0.151 4.473 4.640 -0.026 0.000 0.243 88 D C 1.629 177.917 176.300 -0.020 0.000 1.171 88 D CA 0.755 54.741 54.000 -0.023 0.000 0.879 88 D CB 0.264 41.060 40.800 -0.007 0.000 1.143 88 D HN 0.011 8.362 8.370 -0.031 0.000 0.511 89 V N 7.608 127.507 119.914 -0.025 0.000 2.363 89 V HA -0.536 3.565 4.120 -0.033 0.000 0.254 89 V C 0.521 176.618 176.094 0.005 0.000 1.074 89 V CA 3.811 66.099 62.300 -0.021 0.000 1.069 89 V CB 0.252 32.059 31.823 -0.026 0.000 0.659 89 V HN 0.472 8.645 8.190 -0.029 0.000 0.455 90 N N -2.232 116.474 118.700 0.009 0.000 2.132 90 N HA -0.349 4.406 4.740 0.026 0.000 0.191 90 N C 2.047 177.579 175.510 0.037 0.000 1.015 90 N CA 3.154 56.217 53.050 0.022 0.000 0.864 90 N CB -1.108 37.389 38.487 0.017 0.000 1.006 90 N HN 0.230 8.589 8.380 0.002 0.022 0.430 91 K N -1.347 119.075 120.400 0.037 0.000 1.967 91 K HA -0.225 4.131 4.320 0.060 0.000 0.212 91 K C 2.494 179.147 176.600 0.088 0.000 1.044 91 K CA 3.018 59.341 56.287 0.060 0.000 0.942 91 K CB -0.303 32.234 32.500 0.061 0.000 0.726 91 K HN 0.174 8.314 8.250 0.023 0.124 0.440 92 T N 1.146 115.746 114.554 0.077 0.000 2.685 92 T HA -0.393 4.051 4.350 0.157 0.000 0.268 92 T C 2.088 176.882 174.700 0.156 0.000 1.034 92 T CA 3.239 65.406 62.100 0.113 0.000 1.149 92 T CB -0.238 68.658 68.868 0.048 0.000 0.860 92 T HN -0.457 7.807 8.240 0.039 0.000 0.449 93 R N -0.719 119.850 120.500 0.114 0.000 2.178 93 R HA -0.451 3.988 4.340 0.164 0.000 0.257 93 R C 2.528 178.926 176.300 0.165 0.000 1.163 93 R CA 3.423 59.605 56.100 0.136 0.000 0.981 93 R CB -0.215 30.136 30.300 0.085 0.000 0.878 93 R HN 0.290 8.592 8.270 0.073 0.012 0.454 94 K N -2.876 117.608 120.400 0.140 0.000 2.137 94 K HA -0.104 4.292 4.320 0.126 0.000 0.202 94 K C 2.320 179.037 176.600 0.196 0.000 1.052 94 K CA 2.126 58.493 56.287 0.134 0.000 0.961 94 K CB -0.150 32.398 32.500 0.079 0.000 0.741 94 K HN -0.141 8.053 8.250 0.121 0.128 0.452 95 I N -0.308 120.401 120.570 0.231 0.000 2.094 95 I HA -0.432 3.953 4.170 0.358 0.000 0.234 95 I C 1.574 177.899 176.117 0.348 0.000 1.063 95 I CA 3.587 65.083 61.300 0.327 0.000 1.328 95 I CB -0.603 37.595 38.000 0.330 0.000 1.058 95 I HN -0.946 7.294 8.210 0.202 0.091 0.400 96 Y N -0.123 120.274 120.300 0.162 0.000 1.997 96 Y HA -0.673 3.936 4.550 0.098 0.000 0.265 96 Y C 1.618 177.592 175.900 0.124 0.000 1.193 96 Y CA 3.999 62.167 58.100 0.113 0.000 1.106 96 Y CB -0.533 37.967 38.460 0.067 0.000 0.940 96 Y HN -0.007 8.393 8.280 0.359 0.095 0.494 97 D N -2.000 118.413 120.400 0.022 0.000 2.133 97 D HA -0.474 3.995 4.640 -0.285 0.000 0.192 97 D C 2.229 178.514 176.300 -0.024 0.000 1.001 97 D CA 3.318 57.272 54.000 -0.076 0.000 0.844 97 D CB -0.508 40.343 40.800 0.085 0.000 0.944 97 D HN -0.542 7.989 8.370 0.269 0.000 0.447 98 F N -0.408 119.536 119.950 -0.010 0.000 2.202 98 F HA -0.342 4.199 4.527 0.022 0.000 0.301 98 F C 0.892 176.723 175.800 0.051 0.000 1.082 98 F CA 3.062 61.080 58.000 0.030 0.000 1.313 98 F CB 0.027 39.070 39.000 0.070 0.000 1.024 98 F HN -0.679 7.733 8.300 0.301 0.068 0.495 99 L N -2.535 118.600 121.223 -0.147 0.000 2.131 99 L HA -0.440 3.774 4.340 -0.211 0.000 0.206 99 L C 1.934 178.696 176.870 -0.179 0.000 1.087 99 L CA 2.234 56.978 54.840 -0.159 0.000 0.767 99 L CB -0.334 41.715 42.059 -0.016 0.000 0.917 99 L HN -0.439 7.675 8.230 0.042 0.141 0.441 100 I N -0.784 119.607 120.570 -0.299 0.000 2.226 100 I HA -0.352 3.678 4.170 -0.233 0.000 0.245 100 I C 2.350 178.353 176.117 -0.190 0.000 1.100 100 I CA 2.702 63.832 61.300 -0.283 0.000 1.374 100 I CB -0.550 37.206 38.000 -0.406 0.000 1.057 100 I HN 0.131 8.023 8.210 -0.373 0.093 0.413 101 R N -2.382 118.007 120.500 -0.184 0.000 2.275 101 R HA -0.146 4.125 4.340 -0.114 0.000 0.199 101 R C 1.489 177.677 176.300 -0.186 0.000 0.989 101 R CA 2.022 58.037 56.100 -0.141 0.000 1.016 101 R CB -0.212 30.038 30.300 -0.083 0.000 0.918 101 R HN -0.271 7.881 8.270 -0.197 0.000 0.473 102 E N -2.556 117.478 120.200 -0.276 0.000 2.318 102 E HA -0.031 4.155 4.350 -0.274 0.000 0.193 102 E C 0.571 176.956 176.600 -0.358 0.000 0.998 102 E CA 0.020 56.228 56.400 -0.320 0.000 0.859 102 E CB 0.374 29.852 29.700 -0.370 0.000 0.812 102 E HN -0.530 7.472 8.360 -0.288 0.185 0.492 103 G N -2.224 106.414 108.800 -0.271 0.000 2.130 103 G HA2 -0.261 3.599 3.960 -0.167 0.000 0.216 103 G HA3 -0.261 3.527 3.960 -0.287 0.000 0.216 103 G C -0.123 174.600 174.900 -0.294 0.000 0.999 103 G CA 0.416 45.359 45.100 -0.261 0.000 0.686 103 G HN -0.288 7.881 8.290 -0.203 0.000 0.515 104 Y N -1.038 119.195 120.300 -0.112 0.000 2.436 104 Y HA 0.045 4.578 4.550 -0.029 0.000 0.288 104 Y C -0.311 175.564 175.900 -0.042 0.000 1.112 104 Y CA 1.797 59.858 58.100 -0.066 0.000 1.220 104 Y CB 1.260 39.669 38.460 -0.085 0.000 1.073 104 Y HN -0.342 7.914 8.280 -0.040 0.000 0.552 105 I N -10.180 110.437 120.570 0.079 0.000 3.466 105 I HA 0.503 4.717 4.170 0.074 0.000 0.311 105 I C -1.167 174.959 176.117 0.014 0.000 1.155 105 I CA -2.176 59.157 61.300 0.056 0.000 0.959 105 I CB 3.307 41.357 38.000 0.082 0.000 1.332 105 I HN -0.988 7.243 8.210 0.036 0.000 0.483 106 T N 1.519 116.102 114.554 0.050 0.000 2.907 106 T HA 0.365 4.715 4.350 -0.000 0.000 0.292 106 T C -0.987 173.772 174.700 0.099 0.000 1.043 106 T CA -0.753 61.371 62.100 0.040 0.000 1.003 106 T CB 2.771 71.663 68.868 0.040 0.000 1.084 106 T HN 0.245 8.536 8.240 0.085 0.000 0.483 107 K N 4.427 124.878 120.400 0.085 0.000 2.297 107 K HA 0.304 4.805 4.320 0.301 0.000 0.286 107 K C 0.026 176.691 176.600 0.108 0.000 1.053 107 K CA -0.288 56.093 56.287 0.157 0.000 0.940 107 K CB 0.772 33.342 32.500 0.117 0.000 1.019 107 K HN 0.304 8.577 8.250 0.039 0.000 0.475 108 A N 0.000 122.886 122.820 0.110 0.000 2.254 108 A HA 0.000 4.352 4.320 0.053 0.000 0.244 108 A CA 0.000 52.073 52.037 0.060 0.000 0.836 108 A CB 0.000 19.024 19.000 0.040 0.000 0.831 108 A HN 0.000 8.239 8.150 0.148 0.000 0.486