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 2k5r_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDRKLLHLLC SPDTRQPLSL LESKGLEALN KAIVSGTVQR ADGSIQNQSL DATA SEQUENCE HEALITRDRK QVFRIEDSIP VLLPEEAIAT IQIANFPDKL EHHHHHH 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 M HA 0.000 4.448 4.480 -0.054 0.000 0.227 1 M C 0.000 176.272 176.300 -0.046 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.046 0.000 0.988 1 M CB 0.000 32.574 32.600 -0.043 0.000 1.302 2 D N 2.744 123.111 120.400 -0.055 0.000 2.673 2 D HA 0.221 4.827 4.640 -0.058 0.000 0.278 2 D C 0.580 176.828 176.300 -0.086 0.000 1.393 2 D CA -0.454 53.508 54.000 -0.064 0.000 0.805 2 D CB 0.670 41.434 40.800 -0.060 0.000 1.110 2 D HN 0.160 8.495 8.370 -0.058 0.000 0.476 3 R N 0.403 120.858 120.500 -0.076 0.000 2.133 3 R HA -0.413 3.879 4.340 -0.081 0.000 0.247 3 R C 0.566 176.799 176.300 -0.111 0.000 1.151 3 R CA 2.369 58.421 56.100 -0.081 0.000 0.971 3 R CB -0.403 29.863 30.300 -0.057 0.000 0.866 3 R HN 0.121 8.353 8.270 -0.064 0.000 0.447 4 K N -4.340 115.994 120.400 -0.110 0.000 2.296 4 K HA -0.124 4.127 4.320 -0.115 0.000 0.200 4 K C 0.759 177.192 176.600 -0.278 0.000 1.048 4 K CA 1.282 57.490 56.287 -0.131 0.000 0.966 4 K CB -0.200 32.260 32.500 -0.066 0.000 0.754 4 K HN -0.300 7.875 8.250 -0.086 0.023 0.466 5 L N -3.111 117.948 121.223 -0.274 0.000 2.307 5 L HA -0.076 3.966 4.340 -0.497 0.000 0.211 5 L C 1.009 177.560 176.870 -0.532 0.000 1.099 5 L CA 0.301 54.910 54.840 -0.385 0.000 0.816 5 L CB 0.243 42.219 42.059 -0.138 0.000 0.952 5 L HN -0.377 7.608 8.230 -0.176 0.140 0.455 6 L N -2.149 118.883 121.223 -0.318 0.000 2.451 6 L HA -0.230 4.031 4.340 -0.132 0.000 0.272 6 L C -0.180 176.566 176.870 -0.207 0.000 1.258 6 L CA 0.090 54.811 54.840 -0.198 0.000 1.132 6 L CB -2.575 39.418 42.059 -0.109 0.000 1.361 6 L HN -0.130 7.867 8.230 -0.239 0.090 0.438 7 H N 0.963 120.029 119.070 -0.006 0.000 2.555 7 H HA -0.125 4.429 4.556 -0.004 0.000 0.269 7 H C 0.248 175.573 175.328 -0.005 0.000 0.988 7 H CA 1.049 57.094 56.048 -0.005 0.000 1.178 7 H CB 0.239 29.999 29.762 -0.004 0.000 1.373 7 H HN -0.293 7.902 8.280 -0.114 0.017 0.588 8 L N -4.557 116.710 121.223 0.073 0.000 2.529 8 L HA 0.336 4.700 4.340 0.040 0.000 0.258 8 L C -1.763 175.113 176.870 0.010 0.000 1.032 8 L CA -0.745 54.119 54.840 0.041 0.000 0.899 8 L CB -0.076 42.009 42.059 0.043 0.000 1.174 8 L HN -0.769 7.428 8.230 0.046 0.061 0.458 9 L N 3.340 124.563 121.223 -0.001 0.000 2.333 9 L HA 0.480 4.810 4.340 -0.018 0.000 0.280 9 L C -0.501 176.360 176.870 -0.015 0.000 1.004 9 L CA -0.197 54.634 54.840 -0.016 0.000 0.820 9 L CB 0.669 42.712 42.059 -0.027 0.000 1.247 9 L HN -0.096 8.136 8.230 0.004 0.000 0.416 10 C N 4.371 123.657 119.300 -0.023 0.000 2.880 10 C HA 0.279 4.725 4.460 -0.022 0.000 0.320 10 C C -1.348 173.611 174.990 -0.052 0.000 1.176 10 C CA -0.974 58.028 59.018 -0.027 0.000 1.390 10 C CB 2.707 30.437 27.740 -0.016 0.000 1.846 10 C HN 0.312 8.527 8.230 -0.026 0.000 0.478 11 S N 2.724 118.384 115.700 -0.066 0.000 2.536 11 S HA 0.499 4.890 4.470 -0.132 0.000 0.298 11 S C -2.176 172.383 174.600 -0.068 0.000 1.083 11 S CA -2.360 55.766 58.200 -0.122 0.000 0.995 11 S CB 1.259 64.298 63.200 -0.270 0.000 1.058 11 S HN 0.474 8.760 8.310 -0.041 0.000 0.488 12 P HA 0.130 4.507 4.420 -0.071 0.000 0.235 12 P C -0.862 176.450 177.300 0.019 0.000 1.720 12 P CA 0.097 63.133 63.100 -0.106 0.000 1.003 12 P CB -1.150 30.351 31.700 -0.332 0.000 1.968 13 D N 0.938 121.400 120.400 0.105 0.000 2.263 13 D HA -0.224 4.553 4.640 0.228 0.000 0.208 13 D C 0.961 177.299 176.300 0.064 0.000 0.971 13 D CA 3.168 57.251 54.000 0.138 0.000 0.867 13 D CB -0.146 40.722 40.800 0.114 0.000 0.929 13 D HN 0.385 8.734 8.370 0.068 0.063 0.492 14 T N -6.053 108.530 114.554 0.048 0.000 3.129 14 T HA -0.021 4.393 4.350 0.106 0.000 0.251 14 T C 0.276 174.988 174.700 0.020 0.000 1.117 14 T CA 1.392 63.528 62.100 0.059 0.000 1.034 14 T CB 0.073 68.975 68.868 0.057 0.000 0.968 14 T HN 0.078 8.304 8.240 0.033 0.035 0.526 15 R N -0.356 120.143 120.500 -0.001 0.000 2.590 15 R HA 0.295 4.643 4.340 0.014 0.000 0.410 15 R C -1.520 174.823 176.300 0.072 0.000 1.010 15 R CA -0.820 55.288 56.100 0.013 0.000 1.155 15 R CB 1.469 31.769 30.300 0.000 0.000 1.455 15 R HN -0.239 7.829 8.270 -0.009 0.196 0.567 16 Q N 0.229 120.056 119.800 0.045 0.000 2.368 16 Q HA 0.327 4.826 4.340 0.265 0.000 0.237 16 Q C -2.062 173.959 176.000 0.035 0.000 0.987 16 Q CA -2.438 53.414 55.803 0.082 0.000 0.896 16 Q CB -1.262 27.417 28.738 -0.098 0.000 1.241 16 Q HN -0.727 7.552 8.270 0.015 0.000 0.485 17 P HA -0.108 4.312 4.420 -0.001 0.000 0.259 17 P C -1.140 176.147 177.300 -0.022 0.000 1.211 17 P CA 0.174 63.274 63.100 -0.001 0.000 0.810 17 P CB -0.405 31.294 31.700 -0.002 0.000 0.815 18 L N 4.004 125.207 121.223 -0.033 0.000 2.456 18 L HA -0.146 4.186 4.340 -0.014 0.000 0.272 18 L C 0.319 177.182 176.870 -0.012 0.000 1.189 18 L CA 0.387 55.208 54.840 -0.031 0.000 0.846 18 L CB 0.299 42.309 42.059 -0.081 0.000 1.111 18 L HN 0.073 8.278 8.230 -0.041 0.000 0.475 19 S N 2.163 117.868 115.700 0.009 0.000 2.745 19 S HA 0.291 4.766 4.470 0.008 0.000 0.306 19 S C -1.937 172.681 174.600 0.031 0.000 1.137 19 S CA -1.054 57.156 58.200 0.016 0.000 0.900 19 S CB 2.114 65.325 63.200 0.019 0.000 1.176 19 S HN 0.320 8.643 8.310 0.021 0.000 0.520 20 L N 2.501 123.741 121.223 0.030 0.000 2.305 20 L HA 0.249 4.730 4.340 0.043 -0.115 0.281 20 L C -1.050 175.846 176.870 0.044 0.000 1.085 20 L CA -1.074 53.788 54.840 0.037 0.000 0.813 20 L CB 0.823 42.899 42.059 0.028 0.000 1.157 20 L HN 0.125 8.369 8.230 0.023 0.000 0.436 21 L N 5.824 127.081 121.223 0.056 0.000 2.455 21 L HA 0.005 4.390 4.340 0.075 0.000 0.272 21 L C -0.322 176.571 176.870 0.039 0.000 1.174 21 L CA -0.297 54.581 54.840 0.064 0.000 0.869 21 L CB 1.166 43.273 42.059 0.080 0.000 1.130 21 L HN 0.326 8.592 8.230 0.060 0.000 0.474 22 E N 4.896 125.110 120.200 0.023 0.000 2.438 22 E HA -0.073 4.278 4.350 0.001 0.000 0.261 22 E C 0.395 176.986 176.600 -0.014 0.000 1.103 22 E CA -0.041 56.356 56.400 -0.006 0.000 0.959 22 E CB 0.534 30.214 29.700 -0.034 0.000 0.958 22 E HN -0.085 8.296 8.360 0.034 0.000 0.447 23 S N 2.057 117.747 115.700 -0.017 0.000 2.355 23 S HA -0.363 4.107 4.470 -0.000 0.000 0.222 23 S C 2.018 176.597 174.600 -0.035 0.000 1.031 23 S CA 3.159 61.350 58.200 -0.014 0.000 0.993 23 S CB -0.173 63.022 63.200 -0.009 0.000 0.859 23 S HN 0.444 8.745 8.310 -0.016 0.000 0.453 24 K N 2.294 122.657 120.400 -0.061 0.000 2.147 24 K HA -0.110 4.356 4.320 -0.068 -0.187 0.205 24 K C 2.463 178.980 176.600 -0.138 0.000 1.049 24 K CA 2.038 58.270 56.287 -0.092 0.000 0.936 24 K CB -0.838 31.597 32.500 -0.108 0.000 0.722 24 K HN 0.293 8.508 8.250 -0.058 0.000 0.446 25 G N -2.128 106.573 108.800 -0.165 0.000 2.396 25 G HA2 -0.185 3.562 3.960 -0.355 0.000 0.214 25 G HA3 -0.185 3.660 3.960 -0.193 0.000 0.214 25 G C 0.926 175.816 174.900 -0.017 0.000 1.166 25 G CA 1.317 46.301 45.100 -0.192 0.000 0.793 25 G HN -0.281 7.916 8.290 -0.136 0.011 0.533 26 L N 2.401 123.624 121.223 -0.000 0.000 2.013 26 L HA -0.388 3.977 4.340 0.041 0.000 0.212 26 L C 1.443 178.316 176.870 0.006 0.000 1.073 26 L CA 2.876 57.728 54.840 0.019 0.000 0.753 26 L CB -0.198 41.871 42.059 0.017 0.000 0.890 26 L HN 0.229 8.269 8.230 -0.016 0.181 0.432 27 E N -1.750 118.445 120.200 -0.008 0.000 2.153 27 E HA -0.484 3.859 4.350 -0.011 0.000 0.194 27 E C 1.801 178.399 176.600 -0.004 0.000 0.988 27 E CA 3.075 59.469 56.400 -0.011 0.000 0.811 27 E CB -0.816 28.874 29.700 -0.016 0.000 0.746 27 E HN 0.157 8.507 8.360 -0.016 0.000 0.466 28 A N 0.323 123.143 122.820 -0.000 0.000 1.930 28 A HA -0.182 4.147 4.320 0.014 0.000 0.217 28 A C 2.322 179.942 177.584 0.061 0.000 1.175 28 A CA 2.746 54.800 52.037 0.029 0.000 0.627 28 A CB -0.915 18.101 19.000 0.027 0.000 0.815 28 A HN -0.736 7.268 8.150 -0.017 0.135 0.443 29 L N -1.528 119.738 121.223 0.071 0.000 1.994 29 L HA -0.418 3.957 4.340 0.057 0.000 0.208 29 L C 2.463 179.339 176.870 0.008 0.000 1.071 29 L CA 3.196 58.065 54.840 0.048 0.000 0.745 29 L CB -1.483 40.602 42.059 0.043 0.000 0.892 29 L HN -0.056 8.218 8.230 0.075 0.000 0.431 30 N N -0.750 117.945 118.700 -0.008 0.000 2.104 30 N HA -0.366 4.352 4.740 -0.038 0.000 0.190 30 N C 2.395 177.895 175.510 -0.016 0.000 1.024 30 N CA 3.221 56.254 53.050 -0.028 0.000 0.853 30 N CB -0.571 37.888 38.487 -0.046 0.000 1.008 30 N HN -0.361 8.016 8.380 -0.005 0.000 0.424 31 K N 0.348 120.745 120.400 -0.006 0.000 2.032 31 K HA -0.324 3.992 4.320 -0.006 0.000 0.209 31 K C 2.147 178.748 176.600 0.001 0.000 1.048 31 K CA 3.301 59.586 56.287 -0.002 0.000 0.927 31 K CB -0.151 32.351 32.500 0.002 0.000 0.712 31 K HN 0.313 8.451 8.250 -0.003 0.111 0.441 32 A N -0.731 122.093 122.820 0.007 0.000 1.969 32 A HA -0.181 4.142 4.320 0.005 0.000 0.218 32 A C 2.032 179.612 177.584 -0.006 0.000 1.169 32 A CA 2.839 54.879 52.037 0.005 0.000 0.635 32 A CB -0.903 18.105 19.000 0.014 0.000 0.810 32 A HN -0.277 7.807 8.150 0.014 0.075 0.445 33 I N -0.874 119.689 120.570 -0.011 0.000 2.142 33 I HA -0.514 3.645 4.170 -0.019 0.000 0.240 33 I C 2.279 178.387 176.117 -0.015 0.000 1.078 33 I CA 4.113 65.403 61.300 -0.017 0.000 1.343 33 I CB 0.187 38.172 38.000 -0.025 0.000 1.046 33 I HN -0.046 8.049 8.210 -0.009 0.110 0.405 34 V N -2.173 117.733 119.914 -0.014 0.000 2.490 34 V HA -0.513 3.601 4.120 -0.011 0.000 0.250 34 V C 2.031 178.120 176.094 -0.008 0.000 1.061 34 V CA 3.153 65.447 62.300 -0.011 0.000 1.064 34 V CB -0.149 31.668 31.823 -0.010 0.000 0.670 34 V HN -0.061 8.120 8.190 -0.015 0.000 0.461 35 S N -0.946 114.750 115.700 -0.006 0.000 2.423 35 S HA -0.153 4.315 4.470 -0.004 0.000 0.231 35 S C 0.784 175.381 174.600 -0.006 0.000 1.014 35 S CA 1.576 59.773 58.200 -0.005 0.000 0.965 35 S CB 0.606 63.805 63.200 -0.002 0.000 0.785 35 S HN -0.131 8.097 8.310 -0.006 0.079 0.495 36 G N -0.442 108.353 108.800 -0.009 0.000 2.204 36 G HA2 -0.304 3.713 3.960 -0.013 0.000 0.244 36 G HA3 -0.304 3.651 3.960 -0.009 0.000 0.244 36 G C -0.121 174.772 174.900 -0.012 0.000 1.062 36 G CA 0.200 45.294 45.100 -0.011 0.000 0.798 36 G HN -0.394 7.740 8.290 -0.010 0.149 0.496 37 T N -0.562 113.985 114.554 -0.013 0.000 3.040 37 T HA 0.141 4.481 4.350 -0.016 0.000 0.266 37 T C -0.507 174.179 174.700 -0.023 0.000 1.005 37 T CA -0.913 61.178 62.100 -0.015 0.000 0.906 37 T CB 1.116 69.977 68.868 -0.011 0.000 1.082 37 T HN -0.022 8.211 8.240 -0.012 0.000 0.531 38 V N 5.748 125.647 119.914 -0.025 0.000 2.352 38 V HA -0.091 4.004 4.120 -0.043 0.000 0.253 38 V C -1.812 174.258 176.094 -0.039 0.000 1.083 38 V CA 0.488 62.767 62.300 -0.036 0.000 0.993 38 V CB -1.030 30.773 31.823 -0.034 0.000 1.111 38 V HN -0.584 7.594 8.190 -0.021 0.000 0.490 39 Q N 6.790 126.562 119.800 -0.046 0.000 2.290 39 Q HA 0.632 5.141 4.340 -0.038 -0.192 0.259 39 Q C -0.329 175.636 176.000 -0.059 0.000 0.941 39 Q CA -1.783 53.993 55.803 -0.045 0.000 0.912 39 Q CB 1.621 30.335 28.738 -0.039 0.000 1.244 39 Q HN -0.280 7.960 8.270 -0.050 0.000 0.441 40 R N 3.203 123.670 120.500 -0.055 0.000 2.783 40 R HA 0.146 4.434 4.340 -0.087 0.000 0.276 40 R C 1.435 177.697 176.300 -0.063 0.000 1.223 40 R CA -0.696 55.364 56.100 -0.066 0.000 1.173 40 R CB 0.600 30.869 30.300 -0.052 0.000 1.157 40 R HN 0.449 8.693 8.270 -0.044 0.000 0.600 41 A N -0.038 122.742 122.820 -0.068 0.000 1.948 41 A HA -0.255 4.026 4.320 -0.065 0.000 0.220 41 A C 0.799 178.361 177.584 -0.037 0.000 1.177 41 A CA 2.569 54.573 52.037 -0.056 0.000 0.636 41 A CB -0.741 18.230 19.000 -0.049 0.000 0.815 41 A HN 0.664 8.768 8.150 -0.076 0.000 0.449 42 D N -3.865 116.516 120.400 -0.030 0.000 2.219 42 D HA -0.157 4.472 4.640 -0.019 0.000 0.205 42 D C 1.010 177.296 176.300 -0.023 0.000 0.970 42 D CA 0.756 54.742 54.000 -0.022 0.000 0.851 42 D CB -0.018 40.772 40.800 -0.017 0.000 0.943 42 D HN 0.040 8.379 8.370 -0.032 0.012 0.488 43 G N -2.608 106.174 108.800 -0.029 0.000 2.195 43 G HA2 -0.264 3.792 3.960 -0.033 0.000 0.224 43 G HA3 -0.264 3.681 3.960 -0.024 0.000 0.224 43 G C -0.914 173.971 174.900 -0.025 0.000 0.990 43 G CA -0.151 44.932 45.100 -0.028 0.000 0.639 43 G HN -0.174 7.914 8.290 -0.035 0.181 0.514 44 S N 0.955 116.641 115.700 -0.023 0.000 2.584 44 S HA 0.120 4.579 4.470 -0.018 0.000 0.273 44 S C -0.411 174.175 174.600 -0.024 0.000 1.311 44 S CA -0.242 57.946 58.200 -0.020 0.000 1.034 44 S CB 0.806 63.996 63.200 -0.016 0.000 0.939 44 S HN -0.345 7.878 8.310 -0.024 0.072 0.513 45 I N 2.418 122.976 120.570 -0.020 0.000 2.638 45 I HA 0.287 4.672 4.170 -0.026 -0.231 0.286 45 I C 0.413 176.517 176.117 -0.021 0.000 1.088 45 I CA -1.410 59.877 61.300 -0.022 0.000 1.397 45 I CB 0.227 38.216 38.000 -0.018 0.000 1.414 45 I HN 0.204 8.403 8.210 -0.017 0.000 0.566 46 Q N 5.492 125.277 119.800 -0.025 0.000 2.256 46 Q HA 0.123 4.451 4.340 -0.021 0.000 0.254 46 Q C -1.064 174.924 176.000 -0.021 0.000 0.916 46 Q CA -0.216 55.573 55.803 -0.024 0.000 0.932 46 Q CB 1.717 30.437 28.738 -0.030 0.000 1.207 46 Q HN 0.606 8.859 8.270 -0.028 0.000 0.426 47 N N 3.686 122.375 118.700 -0.018 0.000 2.397 47 N HA 0.049 4.779 4.740 -0.017 0.000 0.190 47 N C -0.488 175.011 175.510 -0.019 0.000 1.099 47 N CA 0.570 53.611 53.050 -0.016 0.000 0.876 47 N CB 0.733 39.213 38.487 -0.011 0.000 1.143 47 N HN 0.357 8.728 8.380 -0.016 0.000 0.468 48 Q N 0.009 119.797 119.800 -0.019 0.000 2.344 48 Q HA 0.054 4.382 4.340 -0.020 0.000 0.253 48 Q C -0.240 175.735 176.000 -0.042 0.000 1.050 48 Q CA -0.818 54.972 55.803 -0.022 0.000 0.912 48 Q CB -0.717 28.015 28.738 -0.011 0.000 1.258 48 Q HN -0.284 7.976 8.270 -0.017 0.000 0.443 49 S N 3.311 118.973 115.700 -0.064 0.000 2.576 49 S HA -0.086 4.332 4.470 -0.086 0.000 0.276 49 S C 0.004 174.494 174.600 -0.184 0.000 1.339 49 S CA 0.114 58.248 58.200 -0.111 0.000 1.039 49 S CB 0.954 64.081 63.200 -0.122 0.000 0.902 49 S HN -0.069 8.210 8.310 -0.052 0.000 0.516 50 L N 0.051 121.154 121.223 -0.200 0.000 2.319 50 L HA 0.504 4.716 4.340 -0.213 0.000 0.267 50 L C -1.102 175.576 176.870 -0.320 0.000 1.011 50 L CA -1.156 53.559 54.840 -0.209 0.000 0.818 50 L CB 1.464 43.488 42.059 -0.057 0.000 1.316 50 L HN -0.257 8.103 8.230 -0.152 -0.221 0.432 51 H N -2.218 116.862 119.070 0.016 0.000 2.681 51 H HA 0.211 4.775 4.556 0.013 0.000 0.268 51 H C 0.364 175.703 175.328 0.018 0.000 0.967 51 H CA 1.113 57.169 56.048 0.014 0.000 1.233 51 H CB 1.236 31.005 29.762 0.011 0.000 1.445 51 H HN 0.440 8.742 8.280 0.037 0.000 0.494 52 E N -1.391 118.883 120.200 0.124 0.000 2.212 52 E HA 0.315 4.711 4.350 0.076 0.000 0.268 52 E C -2.224 174.415 176.600 0.064 0.000 0.902 52 E CA -0.747 55.702 56.400 0.082 0.000 0.779 52 E CB 2.265 32.010 29.700 0.074 0.000 1.172 52 E HN -0.034 8.404 8.360 0.130 0.000 0.409 53 A N 0.923 123.781 122.820 0.063 0.000 2.604 53 A HA 0.539 5.004 4.320 0.082 -0.096 0.295 53 A C -2.378 175.258 177.584 0.087 0.000 1.067 53 A CA -0.754 51.328 52.037 0.074 0.000 0.683 53 A CB 3.001 22.039 19.000 0.062 0.000 1.281 53 A HN 0.292 8.478 8.150 0.061 0.000 0.407 54 L N 0.126 121.424 121.223 0.125 0.000 2.334 54 L HA 0.942 5.496 4.340 0.088 -0.161 0.275 54 L C -0.914 176.054 176.870 0.164 0.000 1.036 54 L CA -1.316 53.604 54.840 0.133 0.000 0.807 54 L CB 2.625 44.763 42.059 0.132 0.000 1.231 54 L HN 0.530 8.741 8.230 0.157 0.113 0.438 55 I N 2.016 122.659 120.570 0.121 0.000 2.545 55 I HA 0.641 5.018 4.170 0.104 -0.144 0.292 55 I C -1.400 174.759 176.117 0.069 0.000 1.040 55 I CA -3.007 58.353 61.300 0.100 0.000 1.068 55 I CB 4.953 43.008 38.000 0.092 0.000 1.251 55 I HN 0.997 9.144 8.210 0.090 0.117 0.424 56 T N 4.987 119.567 114.554 0.043 0.000 2.900 56 T HA 0.139 4.602 4.350 0.004 -0.111 0.307 56 T C 1.666 176.307 174.700 -0.099 0.000 1.065 56 T CA 0.226 62.314 62.100 -0.021 0.000 1.105 56 T CB 0.893 69.732 68.868 -0.048 0.000 0.979 56 T HN 0.324 8.587 8.240 0.038 0.000 0.544 57 R N 2.606 123.016 120.500 -0.151 0.000 2.105 57 R HA -0.277 4.017 4.340 -0.077 0.000 0.239 57 R C 1.051 177.191 176.300 -0.266 0.000 1.135 57 R CA 2.052 58.057 56.100 -0.158 0.000 0.967 57 R CB -0.294 29.896 30.300 -0.184 0.000 0.861 57 R HN 0.357 8.896 8.270 -0.161 -0.365 0.442 58 D N -6.369 113.820 120.400 -0.352 0.000 2.363 58 D HA -0.127 4.150 4.640 -0.606 0.000 0.220 58 D C -0.413 175.497 176.300 -0.650 0.000 0.994 58 D CA 0.864 54.572 54.000 -0.486 0.000 0.890 58 D CB -0.205 40.482 40.800 -0.189 0.000 0.906 58 D HN -0.051 8.113 8.370 -0.326 0.010 0.530 59 R N -7.580 112.688 120.500 -0.387 0.000 3.875 59 R HA -0.455 3.893 4.340 -0.094 -0.064 0.321 59 R C 0.419 176.569 176.300 -0.249 0.000 1.196 59 R CA 1.140 57.116 56.100 -0.206 0.000 0.868 59 R CB -3.460 26.786 30.300 -0.089 0.000 1.333 59 R HN 0.049 7.927 8.270 -0.293 0.217 0.522 60 K N -3.858 116.404 120.400 -0.230 0.000 2.128 60 K HA -0.051 4.119 4.320 -0.249 0.000 0.202 60 K C 0.159 176.609 176.600 -0.250 0.000 1.050 60 K CA 1.929 58.084 56.287 -0.220 0.000 0.966 60 K CB 0.857 33.276 32.500 -0.135 0.000 0.759 60 K HN -0.016 8.072 8.250 -0.209 0.036 0.454 61 Q N -2.507 117.170 119.800 -0.204 0.000 2.413 61 Q HA 0.874 5.196 4.340 -0.280 -0.149 0.276 61 Q C -1.789 174.085 176.000 -0.210 0.000 1.099 61 Q CA -1.368 54.289 55.803 -0.243 0.000 0.814 61 Q CB 5.426 34.009 28.738 -0.258 0.000 1.379 61 Q HN -0.516 7.661 8.270 -0.155 0.000 0.436 62 V N -0.367 119.376 119.914 -0.284 0.000 2.680 62 V HA 0.803 5.098 4.120 -0.014 -0.184 0.309 62 V C -1.329 174.576 176.094 -0.315 0.000 1.052 62 V CA -1.986 60.218 62.300 -0.161 0.000 0.908 62 V CB 3.241 35.012 31.823 -0.086 0.000 1.001 62 V HN 0.818 8.694 8.190 -0.346 0.107 0.431 63 F N 3.438 123.375 119.950 -0.022 0.000 2.538 63 F HA 0.476 4.991 4.527 -0.020 0.000 0.325 63 F C -0.731 175.065 175.800 -0.007 0.000 1.066 63 F CA -1.621 56.369 58.000 -0.016 0.000 0.946 63 F CB 4.276 43.267 39.000 -0.014 0.000 1.199 63 F HN 0.932 9.262 8.300 0.251 0.120 0.473 64 R N 1.383 121.990 120.500 0.178 0.000 2.404 64 R HA 0.207 4.591 4.340 0.072 0.000 0.291 64 R C -1.924 174.435 176.300 0.098 0.000 1.025 64 R CA -0.423 55.735 56.100 0.098 0.000 0.991 64 R CB 1.709 32.044 30.300 0.059 0.000 1.053 64 R HN 0.174 8.574 8.270 0.216 0.000 0.479 65 I N 4.405 125.018 120.570 0.072 0.000 2.406 65 I HA 0.271 4.608 4.170 0.056 -0.133 0.290 65 I C -2.044 174.106 176.117 0.055 0.000 0.999 65 I CA -0.762 60.574 61.300 0.060 0.000 1.124 65 I CB 1.656 39.690 38.000 0.056 0.000 1.289 65 I HN -0.242 8.008 8.210 0.066 0.000 0.441 66 E N 6.109 126.337 120.200 0.047 0.000 2.256 66 E HA 0.375 4.759 4.350 0.057 0.000 0.268 66 E C -0.345 176.277 176.600 0.037 0.000 0.877 66 E CA -1.509 54.919 56.400 0.046 0.000 0.757 66 E CB 3.346 33.069 29.700 0.039 0.000 1.183 66 E HN -0.148 8.238 8.360 0.042 0.000 0.418 67 D N 5.525 125.947 120.400 0.038 0.000 3.322 67 D HA -0.325 4.330 4.640 0.025 0.000 0.190 67 D C 0.189 176.502 176.300 0.021 0.000 1.485 67 D CA 2.351 56.366 54.000 0.026 0.000 2.184 67 D CB -0.320 40.492 40.800 0.020 0.000 1.315 67 D HN 0.547 8.947 8.370 0.049 0.000 0.435 68 S N -3.517 112.196 115.700 0.022 0.000 2.081 68 S HA -0.116 4.365 4.470 0.017 0.000 0.143 68 S C -0.779 173.830 174.600 0.014 0.000 0.663 68 S CA 0.302 58.512 58.200 0.016 0.000 1.716 68 S CB 0.997 64.202 63.200 0.010 0.000 1.038 68 S HN -0.197 7.994 8.310 0.025 0.135 0.444 69 I N 6.105 126.685 120.570 0.016 0.000 2.352 69 I HA 0.364 4.538 4.170 0.006 0.000 0.290 69 I C -1.817 174.310 176.117 0.017 0.000 1.036 69 I CA -3.674 57.633 61.300 0.012 0.000 1.336 69 I CB -0.880 37.126 38.000 0.011 0.000 1.407 69 I HN -0.563 7.658 8.210 0.018 0.000 0.497 70 P HA 0.011 4.449 4.420 0.029 0.000 0.268 70 P C -1.140 176.167 177.300 0.012 0.000 1.282 70 P CA -0.808 62.298 63.100 0.010 0.000 0.880 70 P CB -0.620 31.069 31.700 -0.017 0.000 0.971 71 V N 6.135 126.078 119.914 0.047 0.000 2.377 71 V HA -0.228 3.916 4.120 0.041 0.000 0.254 71 V C -0.468 175.696 176.094 0.116 0.000 1.060 71 V CA 0.721 63.060 62.300 0.065 0.000 1.068 71 V CB -1.291 30.576 31.823 0.073 0.000 1.113 71 V HN 0.458 8.602 8.190 0.058 0.081 0.484 72 L N 4.823 126.071 121.223 0.041 0.000 2.645 72 L HA -0.059 4.260 4.340 -0.034 0.000 0.234 72 L C -0.588 176.376 176.870 0.156 0.000 1.165 72 L CA -0.462 54.368 54.840 -0.016 0.000 0.944 72 L CB -0.689 41.245 42.059 -0.209 0.000 1.149 72 L HN -0.545 7.688 8.230 0.006 0.000 0.446 73 L N -1.140 120.184 121.223 0.168 0.000 2.455 73 L HA 0.090 4.492 4.340 0.103 0.000 0.272 73 L C 0.183 177.160 176.870 0.178 0.000 1.174 73 L CA -1.203 53.718 54.840 0.135 0.000 0.869 73 L CB -0.457 41.650 42.059 0.080 0.000 1.130 73 L HN -0.553 7.659 8.230 0.143 0.103 0.474 74 P HA -0.238 4.257 4.420 0.124 0.000 0.216 74 P C 1.031 178.336 177.300 0.008 0.000 1.153 74 P CA 2.414 65.566 63.100 0.088 0.000 0.858 74 P CB -0.009 31.728 31.700 0.061 0.000 0.789 75 E N -4.804 115.405 120.200 0.014 0.000 2.409 75 E HA -0.241 4.095 4.350 -0.023 0.000 0.198 75 E C 1.053 177.641 176.600 -0.020 0.000 1.024 75 E CA 2.358 58.753 56.400 -0.009 0.000 0.861 75 E CB -1.228 28.473 29.700 0.002 0.000 0.788 75 E HN 0.662 9.033 8.360 0.032 0.009 0.521 76 E N -2.157 118.041 120.200 -0.003 0.000 2.465 76 E HA 0.062 4.399 4.350 -0.022 0.000 0.195 76 E C -1.308 175.240 176.600 -0.086 0.000 1.028 76 E CA -1.115 55.279 56.400 -0.009 0.000 0.899 76 E CB -0.010 29.720 29.700 0.050 0.000 1.032 76 E HN -0.172 8.016 8.360 0.030 0.190 0.468 77 A N 0.268 122.969 122.820 -0.199 0.000 2.260 77 A HA 0.305 4.439 4.320 -0.622 -0.188 0.308 77 A C -1.128 176.260 177.584 -0.328 0.000 1.254 77 A CA -0.820 50.927 52.037 -0.484 0.000 0.874 77 A CB 1.367 19.919 19.000 -0.747 0.000 1.153 77 A HN -0.488 7.395 8.150 -0.136 0.186 0.527 78 I N 3.923 124.307 120.570 -0.311 0.000 2.428 78 I HA 0.041 4.107 4.170 -0.174 0.000 0.296 78 I C -1.147 174.826 176.117 -0.241 0.000 0.985 78 I CA -1.108 60.063 61.300 -0.214 0.000 1.260 78 I CB 2.200 40.109 38.000 -0.152 0.000 1.389 78 I HN 0.532 8.426 8.210 -0.358 0.102 0.484 79 A N 6.111 128.813 122.820 -0.197 0.000 2.269 79 A HA 0.577 4.867 4.320 -0.233 -0.110 0.302 79 A C 1.233 178.675 177.584 -0.236 0.000 1.266 79 A CA -1.481 50.433 52.037 -0.206 0.000 0.894 79 A CB 0.829 19.737 19.000 -0.153 0.000 1.147 79 A HN 0.824 8.877 8.150 -0.162 0.000 0.537 80 T N 4.404 118.745 114.554 -0.355 0.000 2.881 80 T HA -0.348 3.711 4.350 -0.486 0.000 0.270 80 T C 2.055 176.546 174.700 -0.349 0.000 1.068 80 T CA 3.291 65.061 62.100 -0.550 0.000 1.131 80 T CB 0.017 68.190 68.868 -1.159 0.000 0.871 80 T HN 0.663 8.687 8.240 -0.360 0.000 0.479 81 I N 0.303 120.732 120.570 -0.235 0.000 2.567 81 I HA -0.305 3.798 4.170 -0.110 0.000 0.257 81 I C 0.243 176.308 176.117 -0.086 0.000 1.184 81 I CA 1.213 62.436 61.300 -0.129 0.000 1.451 81 I CB -0.412 37.530 38.000 -0.097 0.000 1.089 81 I HN -0.022 8.016 8.210 -0.241 0.028 0.441 82 Q N -3.729 116.012 119.800 -0.097 0.000 2.402 82 Q HA -0.003 4.310 4.340 -0.046 0.000 0.206 82 Q C 0.198 176.173 176.000 -0.041 0.000 0.919 82 Q CA -0.728 55.038 55.803 -0.062 0.000 0.923 82 Q CB 0.818 29.516 28.738 -0.066 0.000 1.048 82 Q HN -0.378 7.650 8.270 -0.133 0.162 0.515 83 I N 1.565 122.106 120.570 -0.049 0.000 2.357 83 I HA -0.111 4.064 4.170 0.010 0.000 0.300 83 I C 0.210 176.364 176.117 0.062 0.000 1.159 83 I CA -2.176 59.132 61.300 0.013 0.000 1.339 83 I CB -2.870 35.158 38.000 0.047 0.000 1.458 83 I HN -0.310 7.655 8.210 -0.101 0.185 0.577 84 A N 9.675 132.519 122.820 0.039 0.000 2.259 84 A HA -0.207 4.138 4.320 0.042 0.000 0.212 84 A C -0.104 177.513 177.584 0.056 0.000 1.178 84 A CA 2.200 54.262 52.037 0.041 0.000 0.734 84 A CB -0.274 18.739 19.000 0.021 0.000 0.774 84 A HN 0.216 8.379 8.150 0.022 0.000 0.481 85 N N -4.041 114.706 118.700 0.077 0.000 2.220 85 N HA 0.014 4.777 4.740 0.038 0.000 0.195 85 N C -0.308 175.252 175.510 0.083 0.000 1.123 85 N CA -0.372 52.715 53.050 0.061 0.000 0.874 85 N CB 1.484 39.995 38.487 0.039 0.000 0.995 85 N HN -0.322 8.019 8.380 0.089 0.092 0.498 86 F N 4.804 124.744 119.950 -0.016 0.000 2.590 86 F HA -0.074 4.443 4.527 -0.016 0.000 0.389 86 F C -1.529 174.264 175.800 -0.010 0.000 1.049 86 F CA -1.757 56.234 58.000 -0.016 0.000 1.199 86 F CB 1.083 40.071 39.000 -0.020 0.000 1.058 86 F HN -0.628 7.714 8.300 0.265 0.117 0.556 87 P HA 0.040 4.394 4.420 -0.110 0.000 0.286 87 P C -1.453 175.723 177.300 -0.206 0.000 1.269 87 P CA -0.516 62.434 63.100 -0.249 0.000 0.787 87 P CB 0.840 32.380 31.700 -0.267 0.000 0.920 88 D N 2.640 123.017 120.400 -0.038 0.000 2.423 88 D HA -0.159 4.551 4.640 0.118 0.000 0.238 88 D C -0.315 175.980 176.300 -0.008 0.000 1.142 88 D CA 1.004 55.022 54.000 0.030 0.000 0.884 88 D CB 0.694 41.512 40.800 0.031 0.000 1.199 88 D HN 0.209 8.564 8.370 -0.024 0.000 0.438 89 K N 2.522 122.946 120.400 0.041 0.000 2.354 89 K HA 0.069 4.379 4.320 -0.017 0.000 0.194 89 K C -0.284 176.281 176.600 -0.058 0.000 1.038 89 K CA -0.273 56.024 56.287 0.016 0.000 1.052 89 K CB 0.077 32.653 32.500 0.128 0.000 0.861 89 K HN 0.276 8.587 8.250 0.102 0.000 0.535 90 L N -3.181 117.990 121.223 -0.086 0.000 4.179 90 L HA -0.365 3.875 4.340 -0.167 0.000 0.418 90 L C -0.843 175.844 176.870 -0.305 0.000 1.168 90 L CA 0.388 55.129 54.840 -0.164 0.000 0.972 90 L CB -2.135 39.858 42.059 -0.111 0.000 2.005 90 L HN -0.744 7.803 8.230 -0.042 -0.343 0.935 91 E N -1.345 118.622 120.200 -0.389 0.000 2.191 91 E HA 0.114 4.198 4.350 -0.443 0.000 0.274 91 E C -0.838 175.292 176.600 -0.784 0.000 0.948 91 E CA -1.462 54.608 56.400 -0.551 0.000 0.802 91 E CB 2.025 31.432 29.700 -0.489 0.000 1.137 91 E HN -0.398 7.728 8.360 -0.310 0.049 0.397 92 H N 5.473 124.287 119.070 -0.426 0.000 3.118 92 H HA 0.094 4.436 4.556 -0.357 0.000 0.266 92 H C -0.570 174.352 175.328 -0.678 0.000 1.465 92 H CA -0.888 54.870 56.048 -0.485 0.000 1.460 92 H CB -0.697 28.826 29.762 -0.399 0.000 1.661 92 H HN 0.376 8.406 8.280 -0.416 0.000 0.516 93 H N 4.674 123.631 119.070 -0.188 0.000 3.145 93 H HA -0.140 4.379 4.556 -0.062 0.000 0.263 93 H C -0.118 175.224 175.328 0.024 0.000 1.057 93 H CA 0.585 56.588 56.048 -0.074 0.000 1.477 93 H CB -0.549 29.223 29.762 0.017 0.000 1.529 93 H HN -0.079 7.997 8.280 -0.339 0.000 0.508 94 H N 4.953 124.181 119.070 0.264 0.000 2.658 94 H HA 0.304 4.997 4.556 0.228 0.000 0.337 94 H C -1.031 174.460 175.328 0.272 0.000 1.009 94 H CA -0.824 55.362 56.048 0.230 0.000 1.231 94 H CB 1.666 31.518 29.762 0.150 0.000 1.508 94 H HN 0.204 8.571 8.280 0.146 0.000 0.517 95 H N 1.132 120.322 119.070 0.201 0.000 3.013 95 H HA 0.368 4.965 4.556 0.069 0.000 0.326 95 H C -0.194 175.168 175.328 0.056 0.000 0.973 95 H CA -0.887 55.209 56.048 0.081 0.000 1.369 95 H CB 0.679 30.462 29.762 0.035 0.000 1.598 95 H HN 0.343 8.796 8.280 0.288 0.000 0.518 96 H N 1.456 120.574 119.070 0.080 0.000 2.567 96 H HA -0.214 4.306 4.556 -0.060 0.000 0.276 96 H C -0.325 175.048 175.328 0.076 0.000 1.016 96 H CA 0.502 56.562 56.048 0.020 0.000 1.186 96 H CB 0.212 30.001 29.762 0.045 0.000 1.351 96 H HN 0.542 8.893 8.280 0.119 0.000 0.605 97 H N 0.000 118.914 119.070 -0.259 0.000 2.539 97 H HA 0.000 4.540 4.556 -0.027 0.000 0.296 97 H CA 0.000 56.003 56.048 -0.075 0.000 1.023 97 H CB 0.000 29.683 29.762 -0.132 0.000 1.292 97 H HN 0.000 8.092 8.280 -0.181 0.080 0.496