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 1uel_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQVTLKTLQQ QTFKIDIDPE ETVKALKEKI ESEKGKDAFP VAGQKLIYAG DATA SEQUENCE KILNDDTALK EYKIDEKNFV VVMVTKPKAV STPAPATLEH HHHHH 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 4.477 4.480 -0.005 0.000 0.227 1 M C 0.000 176.295 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 Q N 7.495 127.294 119.800 -0.001 0.000 2.835 2 Q HA 0.213 4.739 4.340 0.005 -0.182 0.235 2 Q C -0.256 175.750 176.000 0.010 0.000 1.313 2 Q CA -1.028 54.779 55.803 0.007 0.000 1.053 2 Q CB -0.363 28.383 28.738 0.014 0.000 1.443 2 Q HN 0.598 9.284 8.270 0.001 -0.415 0.576 3 V N 5.213 125.125 119.914 -0.002 0.000 2.599 3 V HA -0.194 3.923 4.120 -0.004 0.000 0.300 3 V C 0.157 176.272 176.094 0.035 0.000 1.034 3 V CA 0.840 63.138 62.300 -0.002 0.000 1.115 3 V CB -0.082 31.716 31.823 -0.041 0.000 0.934 3 V HN -0.018 8.166 8.190 -0.011 0.000 0.485 4 T N 10.566 125.163 114.554 0.072 0.000 2.851 4 T HA 0.089 4.610 4.350 0.082 -0.122 0.298 4 T C -1.149 173.631 174.700 0.134 0.000 0.977 4 T CA 1.599 63.762 62.100 0.105 0.000 1.126 4 T CB 0.671 69.623 68.868 0.141 0.000 0.916 4 T HN -0.017 8.269 8.240 0.077 0.000 0.529 5 L N 4.986 126.274 121.223 0.108 0.000 2.331 5 L HA 0.633 5.187 4.340 0.119 -0.143 0.275 5 L C -1.129 175.784 176.870 0.071 0.000 1.022 5 L CA -1.246 53.656 54.840 0.102 0.000 0.812 5 L CB 2.379 44.482 42.059 0.073 0.000 1.257 5 L HN 0.798 8.970 8.230 0.100 0.118 0.435 6 K N 1.590 122.035 120.400 0.075 0.000 2.464 6 K HA 0.926 5.406 4.320 -0.085 -0.210 0.253 6 K C -0.985 175.643 176.600 0.046 0.000 0.933 6 K CA -1.378 54.899 56.287 -0.017 0.000 0.801 6 K CB 4.001 36.392 32.500 -0.181 0.000 1.271 6 K HN 0.452 8.776 8.250 0.123 0.000 0.430 7 T N 1.988 116.576 114.554 0.057 0.000 2.936 7 T HA 0.889 5.544 4.350 0.154 -0.213 0.282 7 T C 1.796 176.559 174.700 0.104 0.000 1.003 7 T CA -2.727 59.458 62.100 0.141 0.000 1.005 7 T CB 2.904 71.932 68.868 0.266 0.000 1.097 7 T HN 0.546 8.790 8.240 0.008 0.000 0.532 8 L N -0.592 120.711 121.223 0.133 0.000 2.201 8 L HA -0.195 4.188 4.340 0.072 0.000 0.212 8 L C 0.900 177.808 176.870 0.064 0.000 1.105 8 L CA 2.285 57.179 54.840 0.090 0.000 0.775 8 L CB -0.349 41.766 42.059 0.094 0.000 0.913 8 L HN 0.627 8.971 8.230 0.191 0.000 0.440 9 Q N -3.204 116.644 119.800 0.079 0.000 2.482 9 Q HA -0.100 4.262 4.340 0.037 0.000 0.209 9 Q C -0.224 175.789 176.000 0.021 0.000 0.961 9 Q CA -0.009 55.826 55.803 0.053 0.000 0.945 9 Q CB 0.084 28.867 28.738 0.075 0.000 1.012 9 Q HN -0.338 7.973 8.270 0.121 0.031 0.515 10 Q N -7.317 112.485 119.800 0.003 0.000 2.481 10 Q HA -0.538 3.851 4.340 -0.077 -0.095 0.272 10 Q C -1.193 174.749 176.000 -0.096 0.000 1.157 10 Q CA 1.175 56.944 55.803 -0.057 0.000 0.935 10 Q CB -2.951 25.749 28.738 -0.062 0.000 1.338 10 Q HN -0.283 7.787 8.270 0.026 0.215 0.494 11 Q N -1.705 118.054 119.800 -0.069 0.000 2.260 11 Q HA 0.123 4.324 4.340 -0.232 0.000 0.242 11 Q C -1.098 174.699 176.000 -0.339 0.000 0.932 11 Q CA -0.467 55.226 55.803 -0.183 0.000 0.891 11 Q CB 1.999 30.723 28.738 -0.023 0.000 1.222 11 Q HN -0.338 7.912 8.270 0.007 0.025 0.453 12 T N -3.038 111.110 114.554 -0.675 0.000 2.916 12 T HA 0.888 5.199 4.350 -0.359 -0.177 0.298 12 T C -1.195 172.928 174.700 -0.962 0.000 1.031 12 T CA -2.362 59.382 62.100 -0.594 0.000 0.993 12 T CB 2.418 71.070 68.868 -0.360 0.000 1.045 12 T HN -0.026 7.756 8.240 -0.764 0.000 0.454 13 F N 1.906 121.838 119.950 -0.030 0.000 2.824 13 F HA 0.464 4.984 4.527 -0.012 0.000 0.330 13 F C -1.638 174.153 175.800 -0.015 0.000 1.175 13 F CA -1.409 56.579 58.000 -0.020 0.000 0.974 13 F CB 4.781 43.766 39.000 -0.024 0.000 1.430 13 F HN 0.492 8.749 8.300 -0.072 0.000 0.507 14 K N -1.174 119.347 120.400 0.201 0.000 2.435 14 K HA 0.773 5.286 4.320 0.089 -0.140 0.251 14 K C -1.556 175.086 176.600 0.069 0.000 0.954 14 K CA -1.186 55.162 56.287 0.102 0.000 0.820 14 K CB 3.774 36.316 32.500 0.070 0.000 1.292 14 K HN 0.025 8.432 8.250 0.261 0.000 0.436 15 I N 1.309 121.899 120.570 0.033 0.000 2.476 15 I HA 0.206 4.377 4.170 0.003 0.000 0.281 15 I C -2.173 173.944 176.117 -0.000 0.000 1.040 15 I CA -1.872 59.431 61.300 0.005 0.000 1.094 15 I CB 2.825 40.814 38.000 -0.018 0.000 1.219 15 I HN 0.773 9.003 8.210 0.034 0.000 0.450 16 D N 8.310 128.711 120.400 0.001 0.000 2.383 16 D HA -0.044 4.761 4.640 -0.001 -0.166 0.245 16 D C -0.907 175.388 176.300 -0.008 0.000 1.263 16 D CA 0.169 54.168 54.000 -0.002 0.000 0.936 16 D CB -0.952 39.849 40.800 0.003 0.000 1.053 16 D HN 0.267 8.639 8.370 0.003 0.000 0.507 17 I N 3.471 124.033 120.570 -0.014 0.000 2.562 17 I HA 0.224 4.385 4.170 -0.015 0.000 0.301 17 I C -1.565 174.542 176.117 -0.015 0.000 1.003 17 I CA -2.701 58.588 61.300 -0.018 0.000 1.127 17 I CB 4.006 41.990 38.000 -0.027 0.000 1.304 17 I HN 0.407 8.608 8.210 -0.015 0.000 0.446 18 D N 8.845 129.238 120.400 -0.012 0.000 2.338 18 D HA 0.245 4.880 4.640 -0.009 0.000 0.255 18 D C -0.544 175.749 176.300 -0.011 0.000 1.237 18 D CA -1.270 52.725 54.000 -0.010 0.000 0.883 18 D CB 0.648 41.444 40.800 -0.006 0.000 1.087 18 D HN 0.141 8.504 8.370 -0.012 0.000 0.485 19 P HA -0.080 4.331 4.420 -0.015 0.000 0.230 19 P C 0.232 177.529 177.300 -0.005 0.000 1.158 19 P CA 1.533 64.626 63.100 -0.012 0.000 0.769 19 P CB 0.519 32.211 31.700 -0.014 0.000 0.807 20 E N -3.974 116.223 120.200 -0.004 0.000 2.268 20 E HA -0.177 4.171 4.350 -0.002 0.000 0.195 20 E C 0.789 177.389 176.600 0.000 0.000 0.995 20 E CA 1.124 57.523 56.400 -0.002 0.000 0.836 20 E CB -0.476 29.223 29.700 -0.002 0.000 0.763 20 E HN 0.285 8.589 8.360 -0.005 0.053 0.491 21 E N -1.362 118.838 120.200 0.000 0.000 2.302 21 E HA 0.196 4.548 4.350 0.004 0.000 0.255 21 E C -0.555 176.050 176.600 0.009 0.000 1.099 21 E CA -1.031 55.370 56.400 0.003 0.000 0.929 21 E CB 1.353 31.053 29.700 -0.001 0.000 1.203 21 E HN -0.404 7.788 8.360 -0.003 0.167 0.459 22 T N -3.258 111.303 114.554 0.012 0.000 2.824 22 T HA -0.057 4.384 4.350 0.035 -0.071 0.277 22 T C 1.323 176.032 174.700 0.016 0.000 0.975 22 T CA -0.865 61.249 62.100 0.024 0.000 0.966 22 T CB 1.484 70.367 68.868 0.026 0.000 1.054 22 T HN 0.064 8.310 8.240 0.009 0.000 0.533 23 V N 1.340 121.268 119.914 0.024 0.000 2.469 23 V HA -0.467 3.637 4.120 -0.027 0.000 0.251 23 V C 1.540 177.626 176.094 -0.012 0.000 1.064 23 V CA 4.688 66.984 62.300 -0.007 0.000 1.066 23 V CB -0.492 31.321 31.823 -0.017 0.000 0.667 23 V HN 0.407 8.629 8.190 0.052 0.000 0.461 24 K N -0.414 119.987 120.400 0.002 0.000 2.103 24 K HA -0.411 3.908 4.320 -0.000 0.000 0.207 24 K C 1.680 178.278 176.600 -0.003 0.000 1.048 24 K CA 3.462 59.750 56.287 0.001 0.000 0.930 24 K CB -0.246 32.259 32.500 0.008 0.000 0.716 24 K HN -0.049 8.197 8.250 0.012 0.011 0.444 25 A N -0.994 121.823 122.820 -0.004 0.000 1.929 25 A HA -0.168 4.290 4.320 -0.006 -0.142 0.216 25 A C 1.853 179.427 177.584 -0.017 0.000 1.176 25 A CA 2.590 54.623 52.037 -0.008 0.000 0.628 25 A CB -0.690 18.307 19.000 -0.006 0.000 0.816 25 A HN -0.382 7.636 8.150 -0.001 0.132 0.444 26 L N -0.497 120.711 121.223 -0.026 0.000 1.989 26 L HA -0.443 3.874 4.340 -0.039 0.000 0.211 26 L C 1.509 178.354 176.870 -0.041 0.000 1.071 26 L CA 3.248 58.064 54.840 -0.040 0.000 0.749 26 L CB -0.631 41.394 42.059 -0.057 0.000 0.890 26 L HN -0.611 7.526 8.230 -0.023 0.079 0.431 27 K N -1.901 118.479 120.400 -0.034 0.000 2.074 27 K HA -0.428 4.068 4.320 -0.033 -0.196 0.209 27 K C 2.446 179.040 176.600 -0.010 0.000 1.048 27 K CA 3.547 59.821 56.287 -0.021 0.000 0.926 27 K CB -0.391 32.105 32.500 -0.006 0.000 0.713 27 K HN -0.118 8.113 8.250 -0.032 0.000 0.444 28 E N -0.329 119.866 120.200 -0.008 0.000 2.058 28 E HA -0.359 3.993 4.350 0.003 0.000 0.194 28 E C 2.316 178.911 176.600 -0.009 0.000 0.997 28 E CA 3.133 59.531 56.400 -0.004 0.000 0.801 28 E CB -0.424 29.274 29.700 -0.003 0.000 0.746 28 E HN 0.006 8.189 8.360 -0.009 0.172 0.450 29 K N -0.922 119.467 120.400 -0.018 0.000 2.097 29 K HA -0.230 4.080 4.320 -0.018 0.000 0.206 29 K C 2.760 179.339 176.600 -0.035 0.000 1.049 29 K CA 2.078 58.351 56.287 -0.024 0.000 0.933 29 K CB -0.439 32.046 32.500 -0.026 0.000 0.717 29 K HN -0.140 8.099 8.250 -0.019 0.000 0.442 30 I N -0.212 120.328 120.570 -0.049 0.000 2.179 30 I HA -0.581 3.527 4.170 -0.104 0.000 0.242 30 I C 1.393 177.498 176.117 -0.021 0.000 1.088 30 I CA 5.043 66.296 61.300 -0.080 0.000 1.357 30 I CB -0.199 37.716 38.000 -0.141 0.000 1.051 30 I HN 0.300 8.482 8.210 -0.047 0.000 0.409 31 E N 0.501 120.711 120.200 0.016 0.000 2.085 31 E HA -0.390 4.162 4.350 0.087 -0.150 0.194 31 E C 2.698 179.309 176.600 0.018 0.000 0.994 31 E CA 3.008 59.435 56.400 0.044 0.000 0.801 31 E CB -0.045 29.678 29.700 0.039 0.000 0.743 31 E HN -0.028 8.335 8.360 0.005 0.000 0.453 32 S N -0.804 114.897 115.700 0.001 0.000 2.359 32 S HA -0.298 4.170 4.470 -0.003 0.000 0.224 32 S C 2.254 176.845 174.600 -0.016 0.000 1.035 32 S CA 3.133 61.329 58.200 -0.006 0.000 1.018 32 S CB 0.060 63.254 63.200 -0.009 0.000 0.876 32 S HN 0.008 8.317 8.310 -0.002 0.000 0.448 33 E N -0.397 119.785 120.200 -0.029 0.000 2.028 33 E HA -0.125 4.200 4.350 -0.041 0.000 0.190 33 E C 2.213 178.773 176.600 -0.068 0.000 0.984 33 E CA 2.166 58.536 56.400 -0.051 0.000 0.800 33 E CB 0.341 29.999 29.700 -0.070 0.000 0.758 33 E HN -0.244 7.991 8.360 -0.030 0.107 0.448 34 K N -5.190 115.178 120.400 -0.053 0.000 2.361 34 K HA 0.101 4.356 4.320 -0.108 0.000 0.196 34 K C 0.462 177.069 176.600 0.010 0.000 1.039 34 K CA -0.816 55.452 56.287 -0.032 0.000 1.001 34 K CB 0.664 33.217 32.500 0.089 0.000 0.795 34 K HN -0.061 8.167 8.250 -0.036 0.000 0.495 35 G N 0.406 109.215 108.800 0.016 0.000 2.712 35 G HA2 -0.322 3.677 3.960 0.006 0.000 0.686 35 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.686 35 G C -0.172 174.743 174.900 0.027 0.000 1.321 35 G CA -0.610 44.497 45.100 0.011 0.000 0.813 35 G HN -0.467 7.788 8.290 0.013 0.043 0.599 36 K N 2.716 123.124 120.400 0.013 0.000 2.209 36 K HA -0.253 4.084 4.320 0.029 0.000 0.204 36 K C -0.183 176.407 176.600 -0.016 0.000 1.048 36 K CA 2.450 58.743 56.287 0.010 0.000 0.940 36 K CB -0.306 32.197 32.500 0.004 0.000 0.729 36 K HN 0.366 8.619 8.250 0.006 0.000 0.451 37 D N -3.507 116.874 120.400 -0.031 0.000 2.117 37 D HA -0.144 4.462 4.640 -0.055 0.000 0.198 37 D C 0.225 176.455 176.300 -0.116 0.000 0.982 37 D CA 2.127 56.092 54.000 -0.059 0.000 0.828 37 D CB -0.126 40.645 40.800 -0.048 0.000 0.967 37 D HN -0.428 7.898 8.370 -0.021 0.031 0.464 38 A N -1.098 121.644 122.820 -0.130 0.000 1.861 38 A HA -0.161 3.939 4.320 -0.367 0.000 0.212 38 A C -0.459 176.774 177.584 -0.585 0.000 1.199 38 A CA 1.620 53.471 52.037 -0.310 0.000 0.613 38 A CB 1.343 20.266 19.000 -0.128 0.000 0.846 38 A HN -0.604 7.509 8.150 -0.063 0.000 0.446 39 F N -2.985 116.947 119.950 -0.029 0.000 2.931 39 F HA 0.381 4.902 4.527 -0.011 0.000 0.375 39 F C -3.027 172.761 175.800 -0.019 0.000 1.243 39 F CA -3.076 54.911 58.000 -0.021 0.000 1.206 39 F CB 1.641 40.626 39.000 -0.025 0.000 1.643 39 F HN -0.481 7.865 8.300 0.076 0.000 0.593 40 P HA 0.179 4.771 4.420 0.057 -0.139 0.274 40 P C 0.383 177.730 177.300 0.080 0.000 1.231 40 P CA -0.770 62.368 63.100 0.065 0.000 0.790 40 P CB 1.168 32.883 31.700 0.026 0.000 0.951 41 V N 2.540 122.487 119.914 0.054 0.000 2.287 41 V HA -0.519 3.631 4.120 0.050 0.000 0.248 41 V C 1.465 177.583 176.094 0.041 0.000 1.053 41 V CA 4.564 66.891 62.300 0.044 0.000 1.027 41 V CB -0.264 31.575 31.823 0.027 0.000 0.646 41 V HN 0.595 9.211 8.190 0.043 -0.401 0.447 42 A N -4.314 118.526 122.820 0.032 0.000 2.121 42 A HA -0.218 4.117 4.320 0.024 0.000 0.218 42 A C 0.735 178.337 177.584 0.030 0.000 1.154 42 A CA 1.759 53.812 52.037 0.026 0.000 0.679 42 A CB -0.375 18.635 19.000 0.018 0.000 0.795 42 A HN 0.330 8.497 8.150 0.029 0.000 0.458 43 G N -2.534 106.290 108.800 0.040 0.000 2.781 43 G HA2 0.064 4.042 3.960 0.030 0.000 0.208 43 G HA3 0.064 4.039 3.960 0.026 0.000 0.208 43 G C -1.070 173.874 174.900 0.074 0.000 1.099 43 G CA -0.250 44.874 45.100 0.040 0.000 0.776 43 G HN -0.503 7.655 8.290 0.047 0.160 0.532 44 Q N 0.963 120.834 119.800 0.117 0.000 2.306 44 Q HA 0.548 5.215 4.340 0.221 -0.194 0.241 44 Q C -1.155 174.902 176.000 0.096 0.000 0.948 44 Q CA -0.695 55.212 55.803 0.173 0.000 0.886 44 Q CB 1.399 30.285 28.738 0.247 0.000 1.227 44 Q HN -0.338 7.996 8.270 0.106 0.000 0.457 45 K N -0.072 120.383 120.400 0.091 0.000 2.385 45 K HA 0.343 4.681 4.320 0.030 0.000 0.248 45 K C -2.088 174.528 176.600 0.026 0.000 0.955 45 K CA -1.359 54.956 56.287 0.047 0.000 0.816 45 K CB 3.523 36.050 32.500 0.045 0.000 1.250 45 K HN 0.594 8.820 8.250 0.132 0.103 0.434 46 L N 2.058 123.277 121.223 -0.008 0.000 2.349 46 L HA 0.743 5.226 4.340 -0.024 -0.157 0.278 46 L C -1.541 175.300 176.870 -0.048 0.000 0.996 46 L CA -0.890 53.928 54.840 -0.038 0.000 0.825 46 L CB 2.284 44.298 42.059 -0.075 0.000 1.243 46 L HN 0.577 8.799 8.230 -0.014 0.000 0.412 47 I N 4.110 124.673 120.570 -0.012 0.000 2.499 47 I HA 0.388 4.710 4.170 -0.030 -0.170 0.288 47 I C -2.470 173.690 176.117 0.071 0.000 1.048 47 I CA -0.528 60.776 61.300 0.006 0.000 1.062 47 I CB 3.226 41.240 38.000 0.025 0.000 1.238 47 I HN 0.984 9.201 8.210 0.011 0.000 0.426 48 Y N 7.666 127.886 120.300 -0.134 0.000 2.477 48 Y HA 0.393 4.866 4.550 -0.128 0.000 0.347 48 Y C -0.679 175.173 175.900 -0.081 0.000 0.981 48 Y CA -1.533 56.492 58.100 -0.124 0.000 1.033 48 Y CB 4.133 42.507 38.460 -0.143 0.000 1.245 48 Y HN 0.634 8.931 8.280 0.027 0.000 0.455 49 A N 5.856 128.311 122.820 -0.608 0.000 2.748 49 A HA -0.449 3.575 4.320 -0.493 0.000 0.297 49 A C 0.164 177.643 177.584 -0.175 0.000 1.508 49 A CA 1.103 52.878 52.037 -0.437 0.000 0.799 49 A CB -1.857 16.899 19.000 -0.407 0.000 1.011 49 A HN 1.156 8.688 8.150 -1.031 0.000 0.500 50 G N -6.647 102.078 108.800 -0.124 0.000 2.148 50 G HA2 -0.342 3.594 3.960 -0.040 0.000 0.254 50 G HA3 -0.342 3.589 3.960 -0.049 0.000 0.254 50 G C -0.599 174.293 174.900 -0.015 0.000 0.981 50 G CA 0.115 45.184 45.100 -0.052 0.000 0.670 50 G HN 0.184 8.358 8.290 -0.154 0.023 0.528 51 K N -0.059 120.340 120.400 -0.001 0.000 2.397 51 K HA 0.369 4.706 4.320 0.029 0.000 0.253 51 K C -0.966 175.635 176.600 0.001 0.000 0.932 51 K CA -1.948 54.356 56.287 0.030 0.000 0.795 51 K CB 2.827 35.379 32.500 0.087 0.000 1.159 51 K HN -0.118 7.945 8.250 -0.015 0.178 0.424 52 I N 4.262 124.832 120.570 0.000 0.000 2.598 52 I HA -0.093 4.216 4.170 -0.047 -0.167 0.284 52 I C 0.214 176.276 176.117 -0.091 0.000 1.140 52 I CA 0.247 61.528 61.300 -0.033 0.000 1.420 52 I CB -0.284 37.714 38.000 -0.002 0.000 1.387 52 I HN 0.454 8.676 8.210 0.019 0.000 0.553 53 L N 6.495 127.581 121.223 -0.228 0.000 2.410 53 L HA -0.100 3.764 4.340 -0.794 0.000 0.273 53 L C -0.731 176.069 176.870 -0.117 0.000 1.144 53 L CA -0.519 54.062 54.840 -0.430 0.000 0.863 53 L CB -0.410 41.340 42.059 -0.516 0.000 1.140 53 L HN 0.332 8.343 8.230 -0.180 0.112 0.463 54 N N 4.675 123.410 118.700 0.057 0.000 2.438 54 N HA -0.122 4.655 4.740 0.062 0.000 0.267 54 N C 1.075 176.629 175.510 0.072 0.000 1.222 54 N CA 0.204 53.314 53.050 0.100 0.000 0.930 54 N CB 0.877 39.465 38.487 0.169 0.000 1.083 54 N HN -0.180 8.333 8.380 0.221 0.000 0.476 55 D N 5.645 126.066 120.400 0.036 0.000 2.182 55 D HA -0.348 4.299 4.640 0.011 0.000 0.201 55 D C 0.846 177.169 176.300 0.037 0.000 0.986 55 D CA 3.143 57.157 54.000 0.025 0.000 0.847 55 D CB -0.358 40.452 40.800 0.016 0.000 0.942 55 D HN 0.565 8.953 8.370 0.029 0.000 0.467 56 D N -1.197 119.231 120.400 0.045 0.000 2.323 56 D HA -0.028 4.630 4.640 0.031 0.000 0.209 56 D C -0.161 176.170 176.300 0.052 0.000 0.973 56 D CA 0.869 54.893 54.000 0.041 0.000 0.874 56 D CB 0.688 41.508 40.800 0.033 0.000 0.930 56 D HN -0.485 8.140 8.370 0.049 -0.225 0.521 57 T N 2.974 117.580 114.554 0.087 0.000 2.904 57 T HA 0.037 4.421 4.350 0.057 0.000 0.290 57 T C -1.392 173.380 174.700 0.119 0.000 1.018 57 T CA 0.834 62.996 62.100 0.104 0.000 1.075 57 T CB 1.518 70.483 68.868 0.161 0.000 0.986 57 T HN -0.608 7.638 8.240 0.104 0.056 0.523 58 A N 3.684 126.550 122.820 0.076 0.000 2.332 58 A HA 0.004 4.358 4.320 0.057 0.000 0.258 58 A C 1.135 178.792 177.584 0.123 0.000 1.087 58 A CA 0.034 52.111 52.037 0.066 0.000 0.802 58 A CB 0.936 19.949 19.000 0.022 0.000 1.042 58 A HN 0.109 8.281 8.150 0.037 0.000 0.489 59 L N 0.196 121.469 121.223 0.084 0.000 2.093 59 L HA -0.333 4.094 4.340 0.144 0.000 0.208 59 L C 2.487 179.404 176.870 0.077 0.000 1.085 59 L CA 3.098 57.988 54.840 0.084 0.000 0.755 59 L CB -0.442 41.620 42.059 0.005 0.000 0.904 59 L HN -0.005 8.253 8.230 0.046 0.000 0.435 60 K N -2.526 117.892 120.400 0.030 0.000 2.209 60 K HA -0.298 4.023 4.320 0.002 0.000 0.204 60 K C 2.345 178.931 176.600 -0.024 0.000 1.048 60 K CA 2.995 59.283 56.287 0.002 0.000 0.940 60 K CB -0.621 31.873 32.500 -0.010 0.000 0.729 60 K HN 0.180 8.444 8.250 0.022 0.000 0.451 61 E N -1.610 118.546 120.200 -0.074 0.000 2.333 61 E HA -0.212 4.020 4.350 -0.197 0.000 0.198 61 E C 1.113 177.472 176.600 -0.402 0.000 1.007 61 E CA 2.145 58.386 56.400 -0.265 0.000 0.845 61 E CB -0.445 29.008 29.700 -0.413 0.000 0.766 61 E HN -0.433 7.880 8.360 -0.026 0.032 0.507 62 Y N -4.690 115.611 120.300 0.002 0.000 2.481 62 Y HA 0.083 4.684 4.550 0.085 0.000 0.247 62 Y C -1.659 174.276 175.900 0.058 0.000 1.151 62 Y CA -0.763 57.364 58.100 0.046 0.000 1.238 62 Y CB 0.577 39.053 38.460 0.026 0.000 1.179 62 Y HN -0.799 7.501 8.280 0.119 0.052 0.524 63 K N -3.118 117.347 120.400 0.108 0.000 3.071 63 K HA -0.460 3.877 4.320 0.028 0.000 0.262 63 K C -0.386 176.241 176.600 0.043 0.000 0.977 63 K CA 0.925 57.254 56.287 0.069 0.000 0.721 63 K CB -2.995 29.553 32.500 0.080 0.000 1.293 63 K HN -0.513 7.587 8.250 0.060 0.186 0.475 64 I N -1.901 118.583 120.570 -0.143 0.000 2.741 64 I HA -0.368 3.339 4.170 -0.771 0.000 0.288 64 I C -0.021 176.007 176.117 -0.147 0.000 1.192 64 I CA 1.250 62.291 61.300 -0.433 0.000 1.426 64 I CB -0.390 37.255 38.000 -0.591 0.000 1.367 64 I HN -0.647 7.482 8.210 -0.108 0.017 0.563 65 D N 7.787 128.160 120.400 -0.044 0.000 2.277 65 D HA 0.173 4.816 4.640 0.005 0.000 0.250 65 D C 0.603 176.909 176.300 0.009 0.000 1.032 65 D CA -1.211 52.800 54.000 0.018 0.000 0.947 65 D CB 2.659 43.504 40.800 0.076 0.000 1.159 65 D HN -0.312 8.057 8.370 -0.002 0.000 0.460 66 E N 2.028 122.239 120.200 0.018 0.000 2.112 66 E HA -0.240 4.216 4.350 0.015 -0.097 0.190 66 E C 1.837 178.467 176.600 0.051 0.000 0.979 66 E CA 2.511 58.926 56.400 0.024 0.000 0.814 66 E CB 0.353 30.064 29.700 0.018 0.000 0.762 66 E HN 0.348 8.720 8.360 0.019 0.000 0.460 67 K N -3.175 117.260 120.400 0.057 0.000 2.167 67 K HA -0.135 4.226 4.320 0.068 0.000 0.203 67 K C 0.879 177.545 176.600 0.110 0.000 1.052 67 K CA 1.479 57.809 56.287 0.072 0.000 0.956 67 K CB 0.158 32.691 32.500 0.055 0.000 0.735 67 K HN -0.241 8.353 8.250 0.049 -0.315 0.451 68 N N 0.032 118.799 118.700 0.110 0.000 2.354 68 N HA -0.048 4.781 4.740 0.149 0.000 0.246 68 N C -1.627 174.003 175.510 0.200 0.000 1.285 68 N CA 0.072 53.197 53.050 0.125 0.000 0.925 68 N CB 1.091 39.627 38.487 0.082 0.000 1.174 68 N HN -0.795 7.810 8.380 0.091 -0.170 0.478 69 F N -3.714 116.318 119.950 0.137 0.000 2.508 69 F HA 0.707 5.466 4.527 0.082 -0.183 0.325 69 F C -1.268 174.659 175.800 0.210 0.000 1.090 69 F CA -2.344 55.726 58.000 0.116 0.000 0.945 69 F CB 2.302 41.334 39.000 0.053 0.000 1.156 69 F HN -0.299 7.844 8.300 -0.262 0.000 0.463 70 V N 0.884 120.975 119.914 0.294 0.000 2.743 70 V HA 0.132 4.461 4.120 0.348 0.000 0.301 70 V C -1.402 174.862 176.094 0.284 0.000 1.057 70 V CA -1.453 60.992 62.300 0.241 0.000 1.006 70 V CB 3.323 35.177 31.823 0.052 0.000 1.024 70 V HN 0.642 8.995 8.190 0.271 0.000 0.473 71 V N 4.560 124.599 119.914 0.209 0.000 2.435 71 V HA 0.496 4.935 4.120 0.195 -0.203 0.290 71 V C -1.616 174.522 176.094 0.072 0.000 1.030 71 V CA -1.436 60.966 62.300 0.170 0.000 0.881 71 V CB 1.867 33.796 31.823 0.176 0.000 0.983 71 V HN 0.516 8.809 8.190 0.171 0.000 0.445 72 V N 7.060 126.993 119.914 0.032 0.000 2.555 72 V HA 1.011 5.333 4.120 -0.002 -0.204 0.302 72 V C -2.038 174.115 176.094 0.099 0.000 1.038 72 V CA -3.341 58.944 62.300 -0.025 0.000 0.887 72 V CB 2.798 34.468 31.823 -0.254 0.000 0.991 72 V HN 0.635 8.855 8.190 0.050 0.000 0.434 73 M N 5.592 125.296 119.600 0.174 0.000 2.658 73 M HA 0.568 5.255 4.480 0.345 0.000 0.295 73 M C -2.444 174.042 176.300 0.309 0.000 1.248 73 M CA -1.046 54.409 55.300 0.258 0.000 0.843 73 M CB 3.766 36.452 32.600 0.143 0.000 1.749 73 M HN 0.545 8.910 8.290 0.123 0.000 0.464 74 V N 1.985 122.032 119.914 0.221 0.000 2.577 74 V HA 0.646 5.034 4.120 0.128 -0.191 0.303 74 V C -0.372 175.740 176.094 0.029 0.000 1.042 74 V CA -2.329 60.027 62.300 0.094 0.000 0.872 74 V CB 2.462 34.233 31.823 -0.086 0.000 0.998 74 V HN 0.193 8.490 8.190 0.177 0.000 0.423 75 T N 6.218 120.787 114.554 0.025 0.000 2.788 75 T HA 0.121 4.481 4.350 0.018 0.000 0.287 75 T C 0.021 174.717 174.700 -0.008 0.000 1.007 75 T CA 0.213 62.321 62.100 0.013 0.000 1.005 75 T CB 0.982 69.860 68.868 0.018 0.000 1.012 75 T HN -0.098 8.163 8.240 0.036 0.000 0.530 76 K N -0.574 119.823 120.400 -0.006 0.000 5.860 76 K HA -0.213 4.102 4.320 -0.007 0.000 0.293 76 K C -1.521 175.065 176.600 -0.023 0.000 0.645 76 K CA 1.791 58.071 56.287 -0.012 0.000 0.970 76 K CB -2.685 29.808 32.500 -0.011 0.000 0.789 76 K HN 0.400 8.651 8.250 0.002 0.000 0.882 77 P HA -0.018 4.380 4.420 -0.037 0.000 0.269 77 P C -1.509 175.754 177.300 -0.061 0.000 1.211 77 P CA 0.546 63.617 63.100 -0.048 0.000 0.781 77 P CB 0.511 32.174 31.700 -0.062 0.000 0.877 78 K N -3.677 116.689 120.400 -0.057 0.000 2.554 78 K HA 0.059 4.336 4.320 -0.071 0.000 0.211 78 K C -0.283 176.284 176.600 -0.056 0.000 1.226 78 K CA -0.480 55.774 56.287 -0.054 0.000 1.025 78 K CB 0.430 32.914 32.500 -0.027 0.000 1.021 78 K HN -0.198 8.024 8.250 -0.047 0.000 0.600 79 A N 2.174 124.958 122.820 -0.060 0.000 2.462 79 A HA 0.057 4.356 4.320 -0.035 0.000 0.243 79 A C -1.139 176.405 177.584 -0.066 0.000 1.076 79 A CA 0.474 52.480 52.037 -0.051 0.000 0.773 79 A CB 0.140 19.113 19.000 -0.045 0.000 1.010 79 A HN -0.288 7.823 8.150 -0.064 0.000 0.493 80 V N -1.917 117.973 119.914 -0.041 0.000 3.159 80 V HA 0.318 4.404 4.120 -0.056 0.000 0.308 80 V C -0.312 175.775 176.094 -0.013 0.000 1.190 80 V CA -1.115 61.165 62.300 -0.032 0.000 1.037 80 V CB 2.191 34.011 31.823 -0.006 0.000 1.060 80 V HN -0.162 8.012 8.190 -0.026 0.000 0.437 81 S N 4.159 119.855 115.700 -0.006 0.000 3.517 81 S HA 0.148 4.616 4.470 -0.003 0.000 0.284 81 S C 0.024 174.634 174.600 0.017 0.000 1.260 81 S CA 0.599 58.801 58.200 0.002 0.000 0.975 81 S CB -0.788 62.412 63.200 -0.000 0.000 1.540 81 S HN 0.284 8.587 8.310 -0.012 0.000 0.506 82 T N 4.242 118.805 114.554 0.016 0.000 2.932 82 T HA 0.111 4.479 4.350 0.031 0.000 0.312 82 T C -1.226 173.486 174.700 0.021 0.000 1.071 82 T CA -1.098 61.014 62.100 0.021 0.000 1.128 82 T CB 0.004 68.881 68.868 0.014 0.000 0.984 82 T HN -0.359 7.886 8.240 0.008 0.000 0.549 83 P HA 0.447 4.882 4.420 0.025 0.000 0.277 83 P C -2.136 175.175 177.300 0.018 0.000 1.271 83 P CA -0.782 62.333 63.100 0.025 0.000 0.795 83 P CB 1.042 32.761 31.700 0.031 0.000 1.101 84 A N -1.062 121.769 122.820 0.018 0.000 2.527 84 A HA 0.289 4.614 4.320 0.009 0.000 0.293 84 A C -2.717 174.877 177.584 0.017 0.000 1.117 84 A CA -1.326 50.719 52.037 0.013 0.000 0.723 84 A CB 0.326 19.332 19.000 0.010 0.000 1.313 84 A HN 0.164 8.328 8.150 0.023 0.000 0.411 85 P HA -0.014 4.417 4.420 0.019 0.000 0.257 85 P C -0.452 176.862 177.300 0.023 0.000 1.269 85 P CA 0.038 63.145 63.100 0.012 0.000 1.122 85 P CB -0.752 30.945 31.700 -0.005 0.000 1.285 86 A N 7.118 129.964 122.820 0.043 0.000 2.070 86 A HA -0.261 4.095 4.320 0.059 0.000 0.220 86 A C 1.955 179.596 177.584 0.095 0.000 1.159 86 A CA 2.412 54.490 52.037 0.067 0.000 0.656 86 A CB -0.765 18.280 19.000 0.075 0.000 0.800 86 A HN 0.307 8.483 8.150 0.043 0.000 0.453 87 T N 0.313 114.907 114.554 0.067 0.000 2.897 87 T HA -0.236 4.188 4.350 0.123 0.000 0.271 87 T C 1.460 176.056 174.700 -0.174 0.000 1.084 87 T CA 2.456 64.531 62.100 -0.041 0.000 1.123 87 T CB -0.363 68.462 68.868 -0.073 0.000 0.865 87 T HN -0.017 8.218 8.240 0.055 0.039 0.496 88 L N 1.588 122.794 121.223 -0.027 0.000 2.189 88 L HA -0.296 4.057 4.340 0.022 0.000 0.214 88 L C 1.468 178.434 176.870 0.160 0.000 1.097 88 L CA 2.763 57.625 54.840 0.036 0.000 0.764 88 L CB -0.272 41.792 42.059 0.008 0.000 0.900 88 L HN -0.520 7.660 8.230 -0.004 0.047 0.436 89 E N -2.598 117.684 120.200 0.137 0.000 2.409 89 E HA -0.287 4.154 4.350 0.151 0.000 0.198 89 E C 0.993 177.714 176.600 0.202 0.000 1.024 89 E CA 2.291 58.795 56.400 0.172 0.000 0.861 89 E CB -0.025 29.773 29.700 0.164 0.000 0.788 89 E HN -0.297 8.101 8.360 0.115 0.032 0.521 90 H N -5.171 113.929 119.070 0.051 0.000 2.627 90 H HA 0.320 4.799 4.556 -0.128 0.000 0.211 90 H C 0.063 175.221 175.328 -0.283 0.000 0.873 90 H CA 0.374 56.375 56.048 -0.078 0.000 0.969 90 H CB 1.554 31.312 29.762 -0.007 0.000 1.328 90 H HN -0.151 7.945 8.280 -0.026 0.168 0.423 91 H N -3.186 115.592 119.070 -0.487 0.000 2.845 91 H HA -0.446 3.793 4.556 -0.528 0.000 0.296 91 H C -1.366 173.676 175.328 -0.476 0.000 1.116 91 H CA 1.706 57.493 56.048 -0.435 0.000 1.162 91 H CB -3.031 26.546 29.762 -0.308 0.000 1.338 91 H HN 0.409 8.130 8.280 -0.931 0.000 0.370 92 H N -1.874 117.087 119.070 -0.181 0.000 2.949 92 H HA 0.345 4.679 4.556 -0.370 0.000 0.356 92 H C -1.727 173.597 175.328 -0.007 0.000 1.212 92 H CA -0.926 55.004 56.048 -0.197 0.000 1.136 92 H CB 2.946 32.594 29.762 -0.190 0.000 1.869 92 H HN -0.567 7.648 8.280 0.015 0.074 0.556 93 H N -1.909 117.283 119.070 0.204 0.000 2.946 93 H HA 0.212 4.866 4.556 0.163 0.000 0.365 93 H C -0.250 175.123 175.328 0.075 0.000 1.197 93 H CA -1.281 54.831 56.048 0.107 0.000 1.131 93 H CB 1.175 30.932 29.762 -0.009 0.000 1.849 93 H HN 0.411 8.377 8.280 -0.523 0.000 0.555 94 H N -2.318 116.926 119.070 0.289 0.000 2.462 94 H HA -0.098 4.542 4.556 0.140 0.000 0.292 94 H C 0.435 175.908 175.328 0.243 0.000 1.049 94 H CA 0.452 56.614 56.048 0.189 0.000 1.334 94 H CB 0.011 29.835 29.762 0.104 0.000 1.404 94 H HN 0.535 8.923 8.280 0.180 0.000 0.544 95 H N 0.000 118.935 119.070 -0.224 0.000 2.539 95 H HA 0.000 4.553 4.556 -0.006 0.000 0.296 95 H CA 0.000 55.993 56.048 -0.092 0.000 1.023 95 H CB 0.000 29.543 29.762 -0.364 0.000 1.292 95 H HN 0.000 8.009 8.280 -0.397 0.032 0.496