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 2gd7_1_A DATA FIRST_RESID 1 DATA SEQUENCE GAMAGDGSEF LQRDFSETYE RYHTESLQNM SKQELIKEYL ELEKCLSRME DATA SEQUENCE DENNRLRLES KRLGGDDARV RELELELDRL RAENLQLLTE NELHRQQERA DATA SEQUENCE PLSKFGD 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 A N -0.139 122.681 122.820 -0.001 0.000 2.561 2 A HA -0.000 4.319 4.320 -0.001 0.000 0.234 2 A C 0.868 178.453 177.584 0.001 0.000 1.055 2 A CA -0.228 51.809 52.037 -0.001 0.000 0.756 2 A CB 0.735 19.733 19.000 -0.002 0.000 0.986 2 A HN 0.085 8.234 8.150 -0.001 0.000 0.505 3 M N 0.633 120.234 119.600 0.001 0.000 2.861 3 M HA -0.257 4.224 4.480 0.003 0.000 0.347 3 M C 0.438 176.741 176.300 0.004 0.000 1.791 3 M CA 1.124 56.425 55.300 0.002 0.000 1.332 3 M CB -2.237 30.364 32.600 0.003 0.000 2.040 3 M HN 0.202 8.492 8.290 0.000 0.000 0.463 4 A N 6.512 129.335 122.820 0.005 0.000 1.283 4 A HA -0.451 3.873 4.320 0.007 0.000 0.229 4 A C 0.953 178.541 177.584 0.006 0.000 0.488 4 A CA 1.156 53.197 52.037 0.007 0.000 1.094 4 A CB -2.091 16.914 19.000 0.009 0.000 1.470 4 A HN 0.550 8.702 8.150 0.004 0.000 0.723 5 G N 2.438 111.242 108.800 0.006 0.000 2.395 5 G HA2 -0.441 3.520 3.960 0.002 0.000 0.292 5 G HA3 -0.441 3.519 3.960 -0.000 0.000 0.292 5 G C -0.890 174.014 174.900 0.005 0.000 0.953 5 G CA 0.250 45.352 45.100 0.003 0.000 1.207 5 G HN 0.266 8.504 8.290 0.006 0.056 0.503 6 D N -0.962 119.446 120.400 0.013 0.000 2.571 6 D HA -0.218 4.433 4.640 0.019 0.000 0.231 6 D C 0.993 177.303 176.300 0.016 0.000 1.133 6 D CA 0.837 54.849 54.000 0.021 0.000 0.862 6 D CB 0.953 41.774 40.800 0.035 0.000 1.179 6 D HN -0.437 7.942 8.370 0.015 0.000 0.474 7 G N 3.644 112.454 108.800 0.017 0.000 3.213 7 G HA2 -0.003 3.952 3.960 -0.009 0.000 0.263 7 G HA3 -0.003 4.029 3.960 0.009 -0.066 0.263 7 G C 0.035 174.949 174.900 0.023 0.000 0.829 7 G CA -0.344 44.761 45.100 0.008 0.000 1.983 7 G HN 0.418 8.720 8.290 0.020 0.000 0.616 8 S N 3.101 118.815 115.700 0.023 0.000 2.767 8 S HA 0.024 4.602 4.470 0.180 0.000 0.253 8 S C -0.084 174.442 174.600 -0.123 0.000 1.082 8 S CA -0.110 58.146 58.200 0.093 0.000 1.148 8 S CB -0.222 63.087 63.200 0.182 0.000 0.808 8 S HN -0.182 8.075 8.310 0.006 0.057 0.466 9 E N 3.090 123.217 120.200 -0.121 0.000 2.975 9 E HA -0.115 4.013 4.350 -0.370 0.000 0.301 9 E C -0.851 175.640 176.600 -0.182 0.000 1.554 9 E CA -0.523 55.743 56.400 -0.224 0.000 1.716 9 E CB -2.601 27.035 29.700 -0.105 0.000 1.365 9 E HN -0.620 7.605 8.360 -0.044 0.109 0.469 10 F N 0.047 120.006 119.950 0.015 0.000 2.484 10 F HA -0.038 4.500 4.527 0.018 0.000 0.360 10 F C -0.084 175.734 175.800 0.029 0.000 1.101 10 F CA -1.001 57.011 58.000 0.020 0.000 1.251 10 F CB 0.233 39.244 39.000 0.018 0.000 1.132 10 F HN -0.132 7.628 8.300 -0.741 0.095 0.570 11 L N -0.470 120.885 121.223 0.219 0.000 2.473 11 L HA -0.020 4.359 4.340 0.064 0.000 0.265 11 L C -0.117 176.914 176.870 0.268 0.000 1.243 11 L CA -0.829 54.106 54.840 0.159 0.000 0.822 11 L CB -0.138 42.004 42.059 0.139 0.000 1.101 11 L HN -0.139 8.221 8.230 0.216 0.000 0.507 12 Q N -0.645 119.265 119.800 0.184 0.000 2.242 12 Q HA -0.187 4.300 4.340 0.245 0.000 0.284 12 Q C 0.731 176.875 176.000 0.239 0.000 1.130 12 Q CA 0.950 56.873 55.803 0.199 0.000 0.940 12 Q CB -0.430 28.371 28.738 0.106 0.000 1.146 12 Q HN 0.336 8.677 8.270 0.119 0.000 0.388 13 R N 5.318 125.974 120.500 0.261 0.000 4.576 13 R HA -0.084 4.483 4.340 0.379 0.000 0.185 13 R C -0.187 176.248 176.300 0.225 0.000 1.837 13 R CA -0.285 55.973 56.100 0.262 0.000 1.520 13 R CB -2.363 28.011 30.300 0.123 0.000 1.403 13 R HN 0.389 8.833 8.270 0.291 0.000 0.831 14 D N -0.144 120.349 120.400 0.155 0.000 2.371 14 D HA -0.128 4.531 4.640 0.031 0.000 0.221 14 D C -0.089 176.174 176.300 -0.062 0.000 0.986 14 D CA 0.972 54.969 54.000 -0.004 0.000 0.899 14 D CB 0.459 41.194 40.800 -0.108 0.000 0.902 14 D HN 0.145 8.539 8.370 0.173 0.081 0.530 15 F N -1.286 118.681 119.950 0.028 0.000 2.526 15 F HA -0.199 4.347 4.527 0.032 0.000 0.327 15 F C -0.072 175.742 175.800 0.023 0.000 1.271 15 F CA 1.178 59.193 58.000 0.026 0.000 0.992 15 F CB -1.390 37.620 39.000 0.017 0.000 1.284 15 F HN -0.059 8.431 8.300 0.448 0.078 0.635 16 S N 0.888 116.648 115.700 0.101 0.000 2.540 16 S HA 0.015 4.533 4.470 0.080 0.000 0.218 16 S C -0.170 174.491 174.600 0.102 0.000 0.977 16 S CA 0.151 58.399 58.200 0.080 0.000 0.918 16 S CB 1.031 64.255 63.200 0.040 0.000 0.806 16 S HN -0.109 8.204 8.310 0.017 0.007 0.496 17 E N 3.433 123.726 120.200 0.154 0.000 1.954 17 E HA -0.155 4.388 4.350 0.321 0.000 0.272 17 E C -0.253 176.458 176.600 0.185 0.000 1.170 17 E CA 0.092 56.639 56.400 0.246 0.000 1.101 17 E CB -1.762 28.084 29.700 0.244 0.000 1.076 17 E HN -0.044 8.350 8.360 0.156 0.059 0.449 18 T N 5.106 119.671 114.554 0.018 0.000 4.729 18 T HA -0.132 4.192 4.350 -0.044 0.000 0.219 18 T C -1.012 173.488 174.700 -0.334 0.000 0.849 18 T CA 0.862 62.883 62.100 -0.132 0.000 0.968 18 T CB -1.263 67.494 68.868 -0.184 0.000 1.436 18 T HN 0.588 8.802 8.240 0.009 0.032 1.056 19 Y N 2.333 122.634 120.300 0.002 0.000 2.512 19 Y HA 0.094 4.630 4.550 -0.024 0.000 0.348 19 Y C -0.992 174.891 175.900 -0.029 0.000 0.990 19 Y CA -1.175 56.915 58.100 -0.017 0.000 1.033 19 Y CB 3.682 42.133 38.460 -0.015 0.000 1.259 19 Y HN 0.401 8.689 8.280 0.160 0.088 0.461 20 E N 2.635 122.899 120.200 0.107 0.000 3.303 20 E HA 0.161 4.532 4.350 0.035 0.000 0.215 20 E C -1.364 175.184 176.600 -0.086 0.000 1.181 20 E CA -0.888 55.522 56.400 0.017 0.000 0.998 20 E CB 0.433 30.131 29.700 -0.003 0.000 1.312 20 E HN 0.464 8.895 8.360 0.118 0.000 0.412 21 R N 0.969 121.421 120.500 -0.080 0.000 2.389 21 R HA 0.087 4.143 4.340 -0.474 0.000 0.295 21 R C 1.687 177.890 176.300 -0.161 0.000 1.075 21 R CA -0.668 55.289 56.100 -0.237 0.000 1.005 21 R CB -0.063 30.175 30.300 -0.103 0.000 0.987 21 R HN 0.680 8.953 8.270 0.005 0.000 0.452 22 Y N 2.577 122.926 120.300 0.081 0.000 2.144 22 Y HA -0.455 4.136 4.550 0.069 0.000 0.277 22 Y C 1.534 177.519 175.900 0.140 0.000 1.229 22 Y CA 3.542 61.695 58.100 0.088 0.000 1.144 22 Y CB -0.842 37.661 38.460 0.070 0.000 0.953 22 Y HN 0.660 8.127 8.280 -1.356 0.000 0.515 23 H N -3.383 115.766 119.070 0.131 0.000 2.553 23 H HA 0.140 4.742 4.556 0.078 0.000 0.265 23 H C 1.560 176.915 175.328 0.044 0.000 0.964 23 H CA -0.496 55.597 56.048 0.075 0.000 1.156 23 H CB -0.182 29.615 29.762 0.057 0.000 1.411 23 H HN -0.112 8.326 8.280 0.293 0.017 0.558 24 T N 2.534 117.120 114.554 0.052 0.000 2.570 24 T HA -0.544 3.819 4.350 0.022 0.000 0.266 24 T C 1.913 176.586 174.700 -0.045 0.000 1.071 24 T CA 4.851 66.959 62.100 0.013 0.000 1.172 24 T CB -0.642 68.253 68.868 0.046 0.000 0.864 24 T HN 0.692 8.778 8.240 0.077 0.200 0.421 25 E N 1.180 121.354 120.200 -0.043 0.000 2.026 25 E HA -0.405 3.902 4.350 -0.072 0.000 0.206 25 E C 2.466 178.977 176.600 -0.149 0.000 1.028 25 E CA 3.304 59.659 56.400 -0.076 0.000 0.845 25 E CB -0.886 28.786 29.700 -0.047 0.000 0.772 25 E HN 0.215 8.569 8.360 -0.010 0.000 0.462 26 S N 0.572 116.140 115.700 -0.221 0.000 2.389 26 S HA -0.389 3.959 4.470 -0.204 0.000 0.231 26 S C 2.456 176.834 174.600 -0.370 0.000 1.052 26 S CA 3.008 61.004 58.200 -0.341 0.000 1.053 26 S CB -0.377 62.468 63.200 -0.591 0.000 0.886 26 S HN 0.042 8.251 8.310 -0.168 0.000 0.456 27 L N -0.030 120.947 121.223 -0.410 0.000 2.017 27 L HA -0.347 3.880 4.340 -0.189 0.000 0.208 27 L C 2.677 179.505 176.870 -0.071 0.000 1.073 27 L CA 3.111 57.835 54.840 -0.192 0.000 0.745 27 L CB -0.321 41.691 42.059 -0.079 0.000 0.894 27 L HN 0.451 8.212 8.230 -0.440 0.204 0.432 28 Q N -3.057 116.706 119.800 -0.062 0.000 2.187 28 Q HA -0.228 4.147 4.340 0.058 0.000 0.199 28 Q C 1.480 177.391 176.000 -0.147 0.000 0.957 28 Q CA 2.214 57.978 55.803 -0.064 0.000 0.857 28 Q CB -0.347 28.296 28.738 -0.159 0.000 0.929 28 Q HN 0.321 8.454 8.270 -0.085 0.087 0.453 29 N N -2.103 116.512 118.700 -0.142 0.000 2.515 29 N HA -0.068 4.580 4.740 -0.153 0.000 0.185 29 N C 0.049 175.507 175.510 -0.087 0.000 1.109 29 N CA 0.798 53.772 53.050 -0.127 0.000 0.903 29 N CB 0.486 38.906 38.487 -0.113 0.000 0.969 29 N HN 0.257 8.332 8.380 -0.143 0.219 0.450 30 M N -0.705 118.851 119.600 -0.074 0.000 2.197 30 M HA 0.021 4.479 4.480 -0.037 0.000 0.305 30 M C -0.790 175.503 176.300 -0.011 0.000 1.162 30 M CA -0.037 55.240 55.300 -0.039 0.000 1.099 30 M CB 1.450 34.028 32.600 -0.036 0.000 1.430 30 M HN -0.666 7.392 8.290 -0.085 0.181 0.481 31 S N 0.771 116.474 115.700 0.004 0.000 2.513 31 S HA 0.141 4.625 4.470 0.024 0.000 0.276 31 S C 1.096 175.722 174.600 0.043 0.000 1.254 31 S CA -0.793 57.421 58.200 0.023 0.000 1.053 31 S CB 1.128 64.340 63.200 0.020 0.000 0.958 31 S HN 0.021 8.331 8.310 0.001 0.000 0.491 32 K N 5.456 125.896 120.400 0.066 0.000 2.107 32 K HA -0.513 3.867 4.320 0.101 0.000 0.211 32 K C 2.115 178.760 176.600 0.075 0.000 1.049 32 K CA 4.310 60.649 56.287 0.086 0.000 0.927 32 K CB -0.281 32.275 32.500 0.093 0.000 0.714 32 K HN 0.766 9.057 8.250 0.069 0.000 0.452 33 Q N -2.536 117.299 119.800 0.058 0.000 2.045 33 Q HA -0.346 4.029 4.340 0.057 0.000 0.206 33 Q C 2.297 178.327 176.000 0.050 0.000 0.991 33 Q CA 3.761 59.595 55.803 0.052 0.000 0.851 33 Q CB -0.491 28.270 28.738 0.038 0.000 0.911 33 Q HN 0.455 8.745 8.270 0.052 0.011 0.418 34 E N -0.462 119.761 120.200 0.037 0.000 2.023 34 E HA -0.299 4.066 4.350 0.024 0.000 0.196 34 E C 2.466 179.077 176.600 0.020 0.000 1.003 34 E CA 2.513 58.928 56.400 0.025 0.000 0.809 34 E CB -0.853 28.856 29.700 0.016 0.000 0.755 34 E HN -0.516 7.791 8.360 0.035 0.074 0.449 35 L N -1.282 119.954 121.223 0.022 0.000 2.089 35 L HA -0.419 3.951 4.340 -0.088 -0.084 0.213 35 L C 2.828 179.730 176.870 0.053 0.000 1.079 35 L CA 3.371 58.205 54.840 -0.009 0.000 0.758 35 L CB -0.548 41.542 42.059 0.051 0.000 0.891 35 L HN -0.543 7.706 8.230 0.031 0.000 0.433 36 I N -1.344 119.307 120.570 0.135 0.000 2.233 36 I HA -0.579 3.818 4.170 0.378 0.000 0.243 36 I C 1.663 177.867 176.117 0.144 0.000 1.093 36 I CA 4.144 65.568 61.300 0.206 0.000 1.380 36 I CB -0.455 37.626 38.000 0.136 0.000 1.067 36 I HN 0.026 8.178 8.210 0.103 0.120 0.413 37 K N -0.490 119.957 120.400 0.078 0.000 2.044 37 K HA -0.433 3.923 4.320 0.059 0.000 0.210 37 K C 2.536 179.162 176.600 0.043 0.000 1.049 37 K CA 3.700 60.020 56.287 0.054 0.000 0.927 37 K CB -0.451 32.069 32.500 0.033 0.000 0.713 37 K HN 0.397 8.505 8.250 0.065 0.181 0.443 38 E N -2.258 117.943 120.200 0.002 0.000 2.204 38 E HA -0.327 4.014 4.350 -0.015 0.000 0.195 38 E C 2.265 178.844 176.600 -0.035 0.000 0.990 38 E CA 2.723 59.097 56.400 -0.043 0.000 0.821 38 E CB -0.828 28.812 29.700 -0.100 0.000 0.750 38 E HN 0.372 8.622 8.360 -0.005 0.107 0.477 39 Y N 0.610 120.925 120.300 0.025 0.000 2.145 39 Y HA -0.358 4.204 4.550 0.020 0.000 0.286 39 Y C 2.551 178.460 175.900 0.015 0.000 1.145 39 Y CA 3.054 61.166 58.100 0.020 0.000 1.148 39 Y CB -0.282 38.190 38.460 0.019 0.000 0.981 39 Y HN -0.455 7.739 8.280 0.071 0.128 0.507 40 L N -3.169 118.167 121.223 0.188 0.000 2.131 40 L HA -0.452 3.950 4.340 0.103 0.000 0.210 40 L C 2.525 179.444 176.870 0.080 0.000 1.092 40 L CA 3.039 57.944 54.840 0.107 0.000 0.759 40 L CB -1.247 40.856 42.059 0.073 0.000 0.903 40 L HN 0.209 8.546 8.230 0.179 0.000 0.435 41 E N -0.794 119.447 120.200 0.067 0.000 2.014 41 E HA -0.283 4.089 4.350 0.036 0.000 0.190 41 E C 2.429 179.057 176.600 0.047 0.000 0.980 41 E CA 2.921 59.346 56.400 0.042 0.000 0.807 41 E CB 0.087 29.800 29.700 0.022 0.000 0.770 41 E HN -0.621 7.681 8.360 0.070 0.100 0.451 42 L N 0.172 121.421 121.223 0.044 0.000 2.042 42 L HA -0.381 3.974 4.340 0.025 0.000 0.210 42 L C 1.831 178.755 176.870 0.090 0.000 1.076 42 L CA 3.823 58.690 54.840 0.045 0.000 0.749 42 L CB -0.035 42.026 42.059 0.004 0.000 0.893 42 L HN 0.599 8.742 8.230 0.029 0.104 0.432 43 E N -1.227 119.063 120.200 0.149 0.000 2.017 43 E HA -0.378 4.052 4.350 0.134 0.000 0.193 43 E C 2.604 179.247 176.600 0.071 0.000 0.997 43 E CA 3.630 60.110 56.400 0.133 0.000 0.804 43 E CB -0.391 29.395 29.700 0.143 0.000 0.757 43 E HN 0.368 8.710 8.360 0.184 0.129 0.448 44 K N 0.038 120.475 120.400 0.061 0.000 2.103 44 K HA -0.226 4.113 4.320 0.032 0.000 0.207 44 K C 2.552 179.171 176.600 0.032 0.000 1.048 44 K CA 2.671 58.981 56.287 0.038 0.000 0.930 44 K CB -0.687 31.833 32.500 0.033 0.000 0.716 44 K HN -0.520 7.774 8.250 0.072 0.000 0.444 45 C N -0.102 119.219 119.300 0.034 0.000 2.418 45 C HA -0.362 4.110 4.460 0.019 0.000 0.280 45 C C 1.883 176.888 174.990 0.025 0.000 1.223 45 C CA 5.559 64.592 59.018 0.025 0.000 1.736 45 C CB -0.334 27.419 27.740 0.022 0.000 2.056 45 C HN 0.536 8.599 8.230 0.042 0.191 0.459 46 L N -0.474 120.769 121.223 0.033 0.000 2.079 46 L HA -0.458 3.896 4.340 0.024 0.000 0.210 46 L C 1.485 178.369 176.870 0.024 0.000 1.081 46 L CA 3.060 57.918 54.840 0.030 0.000 0.752 46 L CB -0.325 41.759 42.059 0.043 0.000 0.896 46 L HN 0.497 8.640 8.230 0.043 0.113 0.433 47 S N -0.510 115.205 115.700 0.026 0.000 2.359 47 S HA -0.397 4.082 4.470 0.015 0.000 0.224 47 S C 2.337 176.946 174.600 0.014 0.000 1.035 47 S CA 4.053 62.263 58.200 0.018 0.000 1.018 47 S CB -0.537 62.674 63.200 0.017 0.000 0.876 47 S HN 0.394 8.522 8.310 0.033 0.201 0.448 48 R N 1.224 121.733 120.500 0.015 0.000 2.092 48 R HA -0.235 4.111 4.340 0.009 0.000 0.231 48 R C 2.539 178.845 176.300 0.010 0.000 1.119 48 R CA 3.141 59.248 56.100 0.011 0.000 0.970 48 R CB -0.053 30.254 30.300 0.012 0.000 0.864 48 R HN 0.276 8.375 8.270 0.018 0.182 0.440 49 M N -2.098 117.509 119.600 0.011 0.000 2.476 49 M HA -0.182 4.302 4.480 0.008 0.000 0.262 49 M C 2.393 178.699 176.300 0.009 0.000 1.079 49 M CA 2.886 58.192 55.300 0.010 0.000 1.104 49 M CB -0.924 31.683 32.600 0.011 0.000 1.409 49 M HN 0.632 8.735 8.290 0.014 0.196 0.467 50 E N 1.492 121.697 120.200 0.010 0.000 2.046 50 E HA -0.327 4.028 4.350 0.008 0.000 0.190 50 E C 2.223 178.827 176.600 0.006 0.000 0.982 50 E CA 3.955 60.360 56.400 0.008 0.000 0.800 50 E CB -0.306 29.399 29.700 0.008 0.000 0.756 50 E HN 0.110 8.279 8.360 0.011 0.198 0.449 51 D N 0.246 120.650 120.400 0.006 0.000 2.103 51 D HA -0.320 4.323 4.640 0.004 0.000 0.190 51 D C 2.487 178.789 176.300 0.004 0.000 0.997 51 D CA 4.165 58.168 54.000 0.005 0.000 0.833 51 D CB -0.117 40.685 40.800 0.005 0.000 0.961 51 D HN -0.386 7.988 8.370 0.007 0.000 0.447 52 E N -1.206 118.997 120.200 0.005 0.000 2.051 52 E HA -0.440 3.912 4.350 0.004 0.000 0.192 52 E C 2.331 178.933 176.600 0.004 0.000 0.991 52 E CA 3.221 59.623 56.400 0.004 0.000 0.799 52 E CB 0.002 29.705 29.700 0.004 0.000 0.748 52 E HN -0.410 7.954 8.360 0.006 0.000 0.449 53 N N -1.043 117.660 118.700 0.005 0.000 2.069 53 N HA -0.404 4.339 4.740 0.004 0.000 0.191 53 N C 2.106 177.618 175.510 0.004 0.000 1.031 53 N CA 3.508 56.561 53.050 0.004 0.000 0.852 53 N CB 0.041 38.531 38.487 0.005 0.000 1.018 53 N HN 0.265 8.518 8.380 0.005 0.130 0.423 54 N N 0.816 119.518 118.700 0.004 0.000 2.007 54 N HA -0.329 4.412 4.740 0.003 0.000 0.197 54 N C 2.216 177.728 175.510 0.002 0.000 1.050 54 N CA 3.172 56.224 53.050 0.003 0.000 0.856 54 N CB -0.499 37.989 38.487 0.003 0.000 1.050 54 N HN 0.348 8.617 8.380 0.004 0.113 0.423 55 R N -0.581 119.921 120.500 0.002 0.000 2.096 55 R HA -0.295 4.046 4.340 0.002 0.000 0.229 55 R C 2.252 178.553 176.300 0.002 0.000 1.134 55 R CA 2.687 58.788 56.100 0.002 0.000 0.917 55 R CB -0.383 29.918 30.300 0.002 0.000 0.832 55 R HN -0.599 7.673 8.270 0.003 0.000 0.430 56 L N -0.775 120.449 121.223 0.002 0.000 2.040 56 L HA -0.465 3.876 4.340 0.002 0.000 0.228 56 L C 2.301 179.172 176.870 0.002 0.000 1.092 56 L CA 3.735 58.576 54.840 0.002 0.000 0.805 56 L CB -0.611 41.449 42.059 0.002 0.000 0.905 56 L HN 0.623 8.757 8.230 0.003 0.098 0.443 57 R N -3.101 117.400 120.500 0.002 0.000 2.096 57 R HA -0.232 4.109 4.340 0.002 0.000 0.235 57 R C 2.941 179.243 176.300 0.002 0.000 1.127 57 R CA 2.939 59.040 56.100 0.002 0.000 0.968 57 R CB -0.315 29.986 30.300 0.002 0.000 0.861 57 R HN 0.322 8.481 8.270 0.003 0.113 0.440 58 L N -1.091 120.133 121.223 0.002 0.000 2.072 58 L HA -0.288 4.053 4.340 0.001 0.000 0.205 58 L C 2.385 179.256 176.870 0.001 0.000 1.079 58 L CA 2.932 57.773 54.840 0.002 0.000 0.752 58 L CB -0.414 41.646 42.059 0.001 0.000 0.906 58 L HN -0.075 8.063 8.230 0.002 0.094 0.436 59 E N -0.084 120.117 120.200 0.001 0.000 2.006 59 E HA -0.354 3.997 4.350 0.001 0.000 0.192 59 E C 2.957 179.557 176.600 0.001 0.000 0.993 59 E CA 3.187 59.588 56.400 0.001 0.000 0.808 59 E CB -0.105 29.596 29.700 0.001 0.000 0.764 59 E HN 0.696 8.937 8.360 0.002 0.121 0.449 60 S N 0.008 115.708 115.700 0.001 0.000 2.401 60 S HA -0.402 4.069 4.470 0.001 0.000 0.236 60 S C 2.180 176.781 174.600 0.001 0.000 1.058 60 S CA 3.443 61.644 58.200 0.001 0.000 1.151 60 S CB -0.544 62.657 63.200 0.001 0.000 1.049 60 S HN 0.387 8.595 8.310 0.001 0.103 0.432 61 K N -0.152 120.248 120.400 0.001 0.000 2.113 61 K HA -0.241 4.080 4.320 0.001 0.000 0.208 61 K C 1.742 178.343 176.600 0.001 0.000 1.047 61 K CA 2.391 58.679 56.287 0.001 0.000 0.928 61 K CB -0.735 31.765 32.500 0.001 0.000 0.716 61 K HN -0.667 7.584 8.250 0.001 0.000 0.446 62 R N -1.689 118.812 120.500 0.001 0.000 2.363 62 R HA 0.011 4.351 4.340 0.001 0.000 0.236 62 R C -0.642 175.658 176.300 0.001 0.000 0.966 62 R CA -0.212 55.889 56.100 0.001 0.000 1.100 62 R CB -0.074 30.226 30.300 0.001 0.000 1.125 62 R HN -0.247 7.908 8.270 0.001 0.116 0.514 63 L N -1.613 119.611 121.223 0.001 0.000 2.313 63 L HA 0.160 4.500 4.340 0.001 0.000 0.268 63 L C -0.852 176.018 176.870 0.001 0.000 1.010 63 L CA -0.638 54.203 54.840 0.001 0.000 0.814 63 L CB 1.646 43.706 42.059 0.001 0.000 1.304 63 L HN -0.246 7.770 8.230 0.001 0.214 0.441 64 G N -1.654 107.146 108.800 0.001 0.000 3.193 64 G HA2 0.146 4.106 3.960 0.001 0.000 0.186 64 G HA3 0.146 4.106 3.960 0.001 0.000 0.186 64 G C -1.477 173.423 174.900 0.001 0.000 1.536 64 G CA 0.104 45.204 45.100 0.001 0.000 0.943 64 G HN -0.111 8.180 8.290 0.001 0.000 0.781 65 G N -0.909 107.892 108.800 0.001 0.000 2.246 65 G HA2 0.187 4.147 3.960 0.001 0.000 0.196 65 G HA3 0.187 4.147 3.960 0.000 0.000 0.196 65 G C -1.489 173.412 174.900 0.000 0.000 2.264 65 G CA 0.207 45.307 45.100 0.000 0.000 1.089 65 G HN 0.112 8.402 8.290 0.001 0.000 0.599 66 D N 0.839 121.240 120.400 0.000 0.000 2.430 66 D HA 0.013 4.654 4.640 0.000 0.000 0.289 66 D C 0.481 176.781 176.300 0.000 0.000 1.215 66 D CA -0.108 53.892 54.000 0.000 0.000 0.838 66 D CB 0.985 41.786 40.800 0.000 0.000 1.290 66 D HN 0.131 8.501 8.370 0.001 0.000 0.521 67 D N 1.931 122.332 120.400 0.001 0.000 2.203 67 D HA -0.302 4.338 4.640 0.001 0.000 0.199 67 D C 1.764 178.064 176.300 0.001 0.000 0.997 67 D CA 2.853 56.853 54.000 0.001 0.000 0.863 67 D CB -0.341 40.459 40.800 0.001 0.000 0.928 67 D HN 0.186 8.556 8.370 0.001 0.000 0.458 68 A N -0.988 121.832 122.820 0.000 0.000 1.898 68 A HA -0.113 4.207 4.320 0.000 0.000 0.214 68 A C 2.080 179.664 177.584 0.000 0.000 1.183 68 A CA 2.657 54.694 52.037 0.000 0.000 0.622 68 A CB -0.726 18.274 19.000 0.000 0.000 0.824 68 A HN 0.214 8.324 8.150 0.000 0.040 0.444 69 R N -0.267 120.234 120.500 0.000 0.000 2.073 69 R HA -0.292 4.049 4.340 0.000 0.000 0.234 69 R C 2.128 178.428 176.300 0.000 0.000 1.134 69 R CA 2.698 58.799 56.100 0.000 0.000 0.952 69 R CB -0.558 29.743 30.300 0.000 0.000 0.850 69 R HN -0.434 7.747 8.270 0.000 0.089 0.433 70 V N 0.208 120.122 119.914 0.001 0.000 2.250 70 V HA -0.664 3.456 4.120 0.001 0.000 0.250 70 V C 1.751 177.846 176.094 0.001 0.000 1.060 70 V CA 4.562 66.863 62.300 0.001 0.000 1.030 70 V CB -0.387 31.437 31.823 0.001 0.000 0.643 70 V HN 0.568 8.593 8.190 0.000 0.165 0.445 71 R N -0.871 119.629 120.500 0.001 0.000 2.083 71 R HA -0.446 3.895 4.340 0.001 0.000 0.237 71 R C 2.043 178.344 176.300 0.001 0.000 1.137 71 R CA 3.960 60.060 56.100 0.001 0.000 0.951 71 R CB -0.265 30.036 30.300 0.001 0.000 0.851 71 R HN 0.346 8.433 8.270 0.001 0.183 0.434 72 E N -0.456 119.744 120.200 0.000 0.000 2.118 72 E HA -0.355 3.995 4.350 0.000 0.000 0.195 72 E C 2.766 179.366 176.600 0.001 0.000 0.992 72 E CA 3.283 59.683 56.400 0.000 0.000 0.804 72 E CB -0.194 29.506 29.700 0.000 0.000 0.741 72 E HN 0.163 8.347 8.360 0.000 0.177 0.458 73 L N -1.090 120.133 121.223 0.001 0.000 2.093 73 L HA -0.344 3.997 4.340 0.001 0.000 0.208 73 L C 2.255 179.126 176.870 0.001 0.000 1.085 73 L CA 3.366 58.206 54.840 0.001 0.000 0.755 73 L CB -0.339 41.720 42.059 0.001 0.000 0.904 73 L HN 0.596 8.629 8.230 0.001 0.197 0.435 74 E N -0.069 120.131 120.200 0.001 0.000 2.077 74 E HA -0.352 3.999 4.350 0.001 0.000 0.193 74 E C 2.742 179.343 176.600 0.001 0.000 0.989 74 E CA 3.585 59.986 56.400 0.001 0.000 0.800 74 E CB -0.123 29.577 29.700 0.001 0.000 0.746 74 E HN 0.324 8.492 8.360 0.001 0.192 0.452 75 L N -1.180 120.044 121.223 0.001 0.000 2.046 75 L HA -0.410 3.931 4.340 0.001 0.000 0.208 75 L C 2.292 179.162 176.870 0.001 0.000 1.077 75 L CA 3.282 58.122 54.840 0.001 0.000 0.747 75 L CB -0.360 41.699 42.059 0.001 0.000 0.896 75 L HN 0.620 8.741 8.230 0.001 0.110 0.432 76 E N -0.158 120.042 120.200 0.001 0.000 2.051 76 E HA -0.344 4.007 4.350 0.001 0.000 0.192 76 E C 2.382 178.982 176.600 0.001 0.000 0.991 76 E CA 3.414 59.814 56.400 0.001 0.000 0.799 76 E CB -0.162 29.538 29.700 0.001 0.000 0.748 76 E HN -0.021 8.149 8.360 0.001 0.191 0.449 77 L N -0.721 120.502 121.223 0.001 0.000 1.989 77 L HA -0.492 3.849 4.340 0.001 0.000 0.211 77 L C 2.048 178.919 176.870 0.001 0.000 1.071 77 L CA 3.576 58.417 54.840 0.001 0.000 0.749 77 L CB -0.197 41.862 42.059 0.001 0.000 0.890 77 L HN 0.510 8.555 8.230 0.001 0.185 0.431 78 D N -1.972 118.429 120.400 0.001 0.000 2.221 78 D HA -0.327 4.315 4.640 0.002 0.000 0.204 78 D C 2.781 179.082 176.300 0.002 0.000 0.982 78 D CA 3.979 57.980 54.000 0.002 0.000 0.857 78 D CB -0.308 40.493 40.800 0.001 0.000 0.934 78 D HN 0.320 8.583 8.370 0.001 0.108 0.475 79 R N -0.379 120.122 120.500 0.001 0.000 2.057 79 R HA -0.235 4.106 4.340 0.001 0.000 0.229 79 R C 1.911 178.212 176.300 0.001 0.000 1.136 79 R CA 2.560 58.661 56.100 0.001 0.000 0.952 79 R CB -0.183 30.117 30.300 0.001 0.000 0.848 79 R HN -0.367 7.756 8.270 0.001 0.147 0.430 80 L N -0.921 120.303 121.223 0.001 0.000 2.079 80 L HA -0.302 4.039 4.340 0.001 0.000 0.210 80 L C 2.503 179.374 176.870 0.002 0.000 1.081 80 L CA 3.308 58.149 54.840 0.001 0.000 0.752 80 L CB -0.434 41.626 42.059 0.001 0.000 0.896 80 L HN 0.582 8.703 8.230 0.001 0.110 0.433 81 R N -1.906 118.595 120.500 0.002 0.000 2.120 81 R HA -0.375 3.966 4.340 0.003 0.000 0.234 81 R C 1.945 178.246 176.300 0.003 0.000 1.123 81 R CA 3.831 59.933 56.100 0.002 0.000 0.975 81 R CB -0.617 29.684 30.300 0.002 0.000 0.866 81 R HN 0.748 8.901 8.270 0.002 0.119 0.446 82 A N -0.435 122.386 122.820 0.002 0.000 1.865 82 A HA -0.247 4.075 4.320 0.003 0.000 0.217 82 A C 2.495 180.080 177.584 0.003 0.000 1.191 82 A CA 3.140 55.178 52.037 0.003 0.000 0.623 82 A CB -0.987 18.015 19.000 0.002 0.000 0.826 82 A HN -0.619 7.404 8.150 0.002 0.129 0.444 83 E N -1.871 118.330 120.200 0.002 0.000 2.051 83 E HA -0.377 3.974 4.350 0.002 0.000 0.192 83 E C 2.547 179.149 176.600 0.003 0.000 0.991 83 E CA 3.470 59.871 56.400 0.002 0.000 0.799 83 E CB -0.352 29.349 29.700 0.001 0.000 0.748 83 E HN -0.409 7.883 8.360 0.002 0.068 0.449 84 N N 0.484 119.186 118.700 0.003 0.000 2.060 84 N HA -0.393 4.349 4.740 0.004 0.000 0.195 84 N C 2.347 177.860 175.510 0.005 0.000 1.028 84 N CA 3.506 56.559 53.050 0.004 0.000 0.861 84 N CB 0.148 38.637 38.487 0.004 0.000 1.029 84 N HN 0.261 8.528 8.380 0.003 0.115 0.428 85 L N 0.573 121.799 121.223 0.005 0.000 1.970 85 L HA -0.416 3.928 4.340 0.007 0.000 0.212 85 L C 1.385 178.260 176.870 0.007 0.000 1.071 85 L CA 3.787 58.631 54.840 0.006 0.000 0.751 85 L CB -0.494 41.568 42.059 0.005 0.000 0.889 85 L HN 0.559 8.679 8.230 0.004 0.113 0.432 86 Q N -1.370 118.434 119.800 0.006 0.000 2.077 86 Q HA -0.427 3.918 4.340 0.008 0.000 0.206 86 Q C 2.978 178.983 176.000 0.008 0.000 0.989 86 Q CA 3.562 59.369 55.803 0.007 0.000 0.853 86 Q CB 0.004 28.745 28.738 0.005 0.000 0.907 86 Q HN -0.183 8.090 8.270 0.005 0.000 0.418 87 L N -1.377 119.850 121.223 0.006 0.000 2.044 87 L HA -0.246 4.097 4.340 0.005 0.000 0.205 87 L C 2.415 179.291 176.870 0.010 0.000 1.075 87 L CA 3.083 57.927 54.840 0.006 0.000 0.747 87 L CB -0.145 41.916 42.059 0.003 0.000 0.903 87 L HN 0.597 8.716 8.230 0.005 0.115 0.435 88 L N -1.220 120.009 121.223 0.010 0.000 2.017 88 L HA -0.465 3.885 4.340 0.016 0.000 0.208 88 L C 2.187 179.067 176.870 0.018 0.000 1.073 88 L CA 4.457 59.306 54.840 0.014 0.000 0.745 88 L CB -0.426 41.639 42.059 0.011 0.000 0.894 88 L HN 0.688 8.807 8.230 0.008 0.116 0.432 89 T N 0.504 115.068 114.554 0.016 0.000 2.699 89 T HA -0.489 3.871 4.350 0.018 0.000 0.268 89 T C 2.046 176.762 174.700 0.026 0.000 1.036 89 T CA 5.068 67.179 62.100 0.018 0.000 1.147 89 T CB -0.344 68.532 68.868 0.014 0.000 0.862 89 T HN 0.358 8.495 8.240 0.013 0.110 0.446 90 E N 0.686 120.901 120.200 0.026 0.000 2.047 90 E HA -0.366 4.009 4.350 0.042 0.000 0.191 90 E C 2.127 178.760 176.600 0.055 0.000 0.987 90 E CA 3.363 59.785 56.400 0.036 0.000 0.799 90 E CB -0.230 29.484 29.700 0.024 0.000 0.752 90 E HN -0.663 7.631 8.360 0.020 0.078 0.449 91 N N -0.312 118.413 118.700 0.042 0.000 2.036 91 N HA -0.397 4.379 4.740 0.060 0.000 0.195 91 N C 2.144 177.701 175.510 0.079 0.000 1.037 91 N CA 3.791 56.874 53.050 0.056 0.000 0.855 91 N CB 0.001 38.507 38.487 0.031 0.000 1.033 91 N HN 0.342 8.624 8.380 0.028 0.115 0.423 92 E N 0.226 120.457 120.200 0.051 0.000 2.085 92 E HA -0.343 4.029 4.350 0.038 0.000 0.194 92 E C 2.723 179.350 176.600 0.045 0.000 0.994 92 E CA 3.108 59.533 56.400 0.041 0.000 0.801 92 E CB -0.062 29.653 29.700 0.025 0.000 0.743 92 E HN 0.327 8.595 8.360 0.039 0.115 0.453 93 L N -2.224 119.031 121.223 0.053 0.000 2.187 93 L HA -0.329 4.178 4.340 0.025 -0.152 0.213 93 L C 2.237 179.145 176.870 0.065 0.000 1.100 93 L CA 2.887 57.756 54.840 0.048 0.000 0.765 93 L CB -0.169 41.920 42.059 0.051 0.000 0.904 93 L HN 0.246 8.300 8.230 0.051 0.206 0.437 94 H N -2.107 116.965 119.070 0.004 0.000 2.465 94 H HA -0.136 4.422 4.556 0.003 0.000 0.289 94 H C 1.383 176.712 175.328 0.002 0.000 1.022 94 H CA 2.919 58.969 56.048 0.003 0.000 1.340 94 H CB 0.932 30.697 29.762 0.004 0.000 1.437 94 H HN -0.104 8.135 8.280 0.175 0.146 0.539 95 R N -1.985 118.554 120.500 0.065 0.000 2.055 95 R HA -0.119 4.228 4.340 0.012 0.000 0.221 95 R C 1.895 178.183 176.300 -0.019 0.000 1.154 95 R CA 2.247 58.358 56.100 0.019 0.000 0.975 95 R CB 0.527 30.857 30.300 0.050 0.000 0.869 95 R HN 0.023 8.159 8.270 0.113 0.201 0.437 96 Q N -1.958 117.839 119.800 -0.005 0.000 1.935 96 Q HA -0.330 4.006 4.340 -0.007 0.000 0.212 96 Q C 1.303 177.287 176.000 -0.028 0.000 1.008 96 Q CA 2.394 58.190 55.803 -0.011 0.000 0.868 96 Q CB 0.247 28.983 28.738 -0.003 0.000 0.946 96 Q HN 0.190 8.340 8.270 0.012 0.127 0.418 97 Q N -0.917 118.862 119.800 -0.035 0.000 2.301 97 Q HA -0.132 4.189 4.340 -0.033 0.000 0.262 97 Q C -0.283 175.676 176.000 -0.069 0.000 1.168 97 Q CA -0.926 54.851 55.803 -0.043 0.000 0.908 97 Q CB -1.115 27.601 28.738 -0.037 0.000 1.348 97 Q HN -0.070 8.183 8.270 -0.027 0.000 0.441 98 E N 5.936 126.101 120.200 -0.058 0.000 2.408 98 E HA -0.170 4.126 4.350 -0.090 0.000 0.259 98 E C 0.352 176.909 176.600 -0.072 0.000 1.110 98 E CA 0.743 57.102 56.400 -0.069 0.000 0.929 98 E CB 0.582 30.255 29.700 -0.045 0.000 0.971 98 E HN -0.396 7.939 8.360 -0.042 0.000 0.438 99 R N -1.592 118.859 120.500 -0.081 0.000 3.722 99 R HA -0.317 3.980 4.340 -0.071 0.000 0.284 99 R C -1.069 175.190 176.300 -0.068 0.000 1.165 99 R CA 0.984 57.043 56.100 -0.068 0.000 0.779 99 R CB -2.825 27.448 30.300 -0.045 0.000 1.179 99 R HN 0.748 8.966 8.270 -0.087 0.000 0.491 100 A N -2.731 120.035 122.820 -0.090 0.000 2.140 100 A HA 0.295 4.584 4.320 -0.052 0.000 0.199 100 A C -2.338 175.199 177.584 -0.078 0.000 1.416 100 A CA 0.079 52.074 52.037 -0.070 0.000 1.018 100 A CB 0.211 19.177 19.000 -0.057 0.000 1.117 100 A HN -0.362 7.666 8.150 -0.120 0.051 0.480 101 P HA -0.274 4.080 4.420 -0.110 0.000 0.261 101 P C -0.834 176.468 177.300 0.003 0.000 1.140 101 P CA 0.353 63.382 63.100 -0.119 0.000 0.757 101 P CB 0.001 31.516 31.700 -0.308 0.000 0.735 102 L N 2.379 123.630 121.223 0.047 0.000 2.987 102 L HA -0.311 4.048 4.340 0.031 0.000 0.308 102 L C 1.218 178.115 176.870 0.045 0.000 1.140 102 L CA 1.046 55.915 54.840 0.049 0.000 0.889 102 L CB -0.063 42.038 42.059 0.069 0.000 1.285 102 L HN 0.338 8.604 8.230 0.060 0.000 0.500 103 S N 5.390 121.102 115.700 0.020 0.000 3.844 103 S HA -0.108 4.356 4.470 -0.009 0.000 0.193 103 S C -0.185 174.423 174.600 0.013 0.000 1.255 103 S CA 0.420 58.618 58.200 -0.004 0.000 1.028 103 S CB -2.017 61.165 63.200 -0.030 0.000 1.436 103 S HN 0.408 8.726 8.310 0.014 0.000 0.442 104 K N 1.134 121.568 120.400 0.056 0.000 2.234 104 K HA -0.096 4.321 4.320 0.161 0.000 0.251 104 K C 1.493 178.157 176.600 0.107 0.000 1.011 104 K CA -0.579 55.779 56.287 0.118 0.000 0.889 104 K CB 0.437 33.005 32.500 0.113 0.000 1.011 104 K HN 0.284 8.488 8.250 0.062 0.083 0.505 105 F N 1.927 121.886 119.950 0.015 0.000 2.625 105 F HA -0.002 4.532 4.527 0.012 0.000 0.373 105 F C 0.668 176.476 175.800 0.013 0.000 1.158 105 F CA 0.478 58.486 58.000 0.012 0.000 1.354 105 F CB -1.690 37.315 39.000 0.008 0.000 1.692 105 F HN 0.337 8.896 8.300 0.430 0.000 0.634 106 G N 1.619 110.457 108.800 0.063 0.000 2.394 106 G HA2 -0.192 3.814 3.960 0.077 0.000 0.214 106 G HA3 -0.192 3.792 3.960 0.041 0.000 0.214 106 G C -0.457 174.460 174.900 0.028 0.000 1.176 106 G CA 0.437 45.569 45.100 0.054 0.000 0.786 106 G HN 0.534 8.731 8.290 0.010 0.099 0.533 107 D N 0.000 120.386 120.400 -0.023 0.000 6.856 107 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 107 D CA 0.000 53.983 54.000 -0.028 0.000 0.868 107 D CB 0.000 40.770 40.800 -0.051 0.000 0.688 107 D HN 0.000 8.332 8.370 -0.063 0.000 0.683