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 2qai_1_A DATA FIRST_RESID 2 DATA SEQUENCE KIVVXGDSDT VVGFRLAGVH EAYEYDESLE SVERARNKLR ELLERDDVGI DATA SEQUENCE ILITERLAQR IGSLPEVKFP IILQIPDKFX XXXXXDILRD VVRRAI 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 2 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 2 K C 0.000 176.667 176.600 0.112 0.000 0.988 2 K CA 0.000 56.194 56.287 -0.155 0.000 0.838 2 K CB 0.000 32.436 32.500 -0.106 0.000 1.064 3 I N 2.276 123.101 120.570 0.424 0.000 2.362 3 I HA 0.352 4.523 4.170 0.000 0.000 0.289 3 I C -0.606 175.619 176.117 0.180 0.000 0.994 3 I CA -1.106 60.343 61.300 0.250 0.000 1.158 3 I CB 1.656 39.781 38.000 0.209 0.000 1.315 3 I HN 0.156 8.366 8.210 -0.000 0.000 0.451 4 V N 7.044 127.022 119.914 0.107 0.000 2.555 4 V HA 0.498 4.618 4.120 0.000 0.000 0.302 4 V C -0.054 176.072 176.094 0.053 0.000 1.038 4 V CA -0.655 61.708 62.300 0.105 0.000 0.887 4 V CB 2.457 34.378 31.823 0.164 0.000 0.991 4 V HN 0.513 8.703 8.190 -0.000 0.000 0.434 8 D N -0.175 120.268 120.400 0.072 0.000 2.371 8 D HA 0.230 4.870 4.640 0.000 0.000 0.242 8 D C 1.306 177.628 176.300 0.038 0.000 1.218 8 D CA 0.358 54.395 54.000 0.061 0.000 0.945 8 D CB 1.317 42.151 40.800 0.056 0.000 1.137 8 D HN 0.182 8.552 8.370 -0.000 0.000 0.464 9 S N 0.238 115.952 115.700 0.024 0.000 2.365 9 S HA -0.176 4.294 4.470 0.000 0.000 0.225 9 S C 1.302 175.922 174.600 0.033 0.000 1.039 9 S CA 1.330 59.538 58.200 0.013 0.000 1.033 9 S CB -0.258 62.946 63.200 0.006 0.000 0.887 9 S HN 0.515 8.825 8.310 -0.000 0.000 0.447 10 D N 1.168 121.594 120.400 0.044 0.000 2.078 10 D HA -0.081 4.559 4.640 0.000 0.000 0.193 10 D C 2.131 178.491 176.300 0.099 0.000 0.990 10 D CA 1.531 55.566 54.000 0.058 0.000 0.827 10 D CB -0.820 40.012 40.800 0.054 0.000 0.975 10 D HN 0.314 8.684 8.370 -0.000 0.000 0.451 11 T N 1.198 115.825 114.554 0.121 0.000 2.699 11 T HA -0.122 4.228 4.350 0.000 0.000 0.268 11 T C 2.258 177.113 174.700 0.258 0.000 1.036 11 T CA 0.783 63.009 62.100 0.209 0.000 1.147 11 T CB -0.388 68.556 68.868 0.126 0.000 0.862 11 T HN -0.031 8.209 8.240 -0.000 0.000 0.446 12 V N 0.983 120.972 119.914 0.124 0.000 2.343 12 V HA -0.149 3.971 4.120 0.000 0.000 0.247 12 V C 2.630 178.793 176.094 0.115 0.000 1.051 12 V CA 1.189 63.549 62.300 0.099 0.000 1.036 12 V CB -0.663 31.170 31.823 0.016 0.000 0.654 12 V HN 0.319 8.509 8.190 -0.000 0.000 0.451 13 V N 0.910 120.874 119.914 0.083 0.000 2.231 13 V HA -0.263 3.857 4.120 0.000 0.000 0.248 13 V C 2.658 178.791 176.094 0.064 0.000 1.054 13 V CA 2.475 64.807 62.300 0.054 0.000 1.015 13 V CB -1.527 30.317 31.823 0.036 0.000 0.638 13 V HN 0.608 8.798 8.190 -0.000 0.000 0.444 14 G N -1.042 107.811 108.800 0.089 0.000 2.491 14 G HA2 -0.278 3.682 3.960 0.000 0.000 0.218 14 G HA3 -0.278 3.682 3.960 0.000 0.000 0.218 14 G C 1.517 176.396 174.900 -0.035 0.000 1.180 14 G CA 1.068 46.181 45.100 0.023 0.000 0.774 14 G HN 0.467 8.757 8.290 -0.000 0.000 0.562 15 F N 0.526 120.477 119.950 0.002 0.000 2.269 15 F HA 0.082 4.609 4.527 0.000 0.000 0.301 15 F C 2.937 178.714 175.800 -0.038 0.000 1.082 15 F CA 1.104 59.095 58.000 -0.015 0.000 1.360 15 F CB 0.008 39.001 39.000 -0.012 0.000 1.041 15 F HN -0.012 8.288 8.300 -0.000 0.000 0.512 16 R N -0.004 120.563 120.500 0.112 0.000 2.073 16 R HA -0.059 4.281 4.340 0.000 0.000 0.229 16 R C 2.101 178.395 176.300 -0.009 0.000 1.120 16 R CA 0.991 57.109 56.100 0.031 0.000 0.967 16 R CB -0.396 29.910 30.300 0.011 0.000 0.862 16 R HN 0.294 8.564 8.270 -0.000 0.000 0.436 17 L N -0.227 120.986 121.223 -0.016 0.000 2.275 17 L HA -0.062 4.278 4.340 0.000 0.000 0.215 17 L C 2.238 179.073 176.870 -0.059 0.000 1.119 17 L CA 0.827 55.646 54.840 -0.035 0.000 0.790 17 L CB -0.264 41.775 42.059 -0.034 0.000 0.919 17 L HN 0.231 8.461 8.230 -0.000 0.000 0.443 18 A N -0.787 121.981 122.820 -0.085 0.000 2.178 18 A HA 0.335 4.655 4.320 0.000 0.000 0.211 18 A C 1.721 179.246 177.584 -0.097 0.000 1.157 18 A CA 0.903 52.867 52.037 -0.121 0.000 0.780 18 A CB -0.031 18.828 19.000 -0.236 0.000 0.828 18 A HN 0.476 8.626 8.150 -0.000 0.000 0.476 19 G N -1.285 107.467 108.800 -0.081 0.000 2.227 19 G HA2 -0.032 3.928 3.960 0.000 0.000 0.168 19 G HA3 -0.032 3.928 3.960 0.000 0.000 0.168 19 G C 0.382 175.167 174.900 -0.191 0.000 1.006 19 G CA 0.152 45.182 45.100 -0.116 0.000 0.684 19 G HN 1.537 9.827 8.290 -0.000 0.000 0.489 20 V N -1.019 118.831 119.914 -0.106 0.000 3.139 20 V HA 0.416 4.536 4.120 0.000 0.000 0.307 20 V C 1.615 177.590 176.094 -0.198 0.000 1.095 20 V CA 0.654 62.873 62.300 -0.136 0.000 1.160 20 V CB 0.590 32.435 31.823 0.037 0.000 1.003 20 V HN 0.283 8.473 8.190 -0.000 0.000 0.489 21 H N 1.558 120.639 119.070 0.019 0.000 2.448 21 H HA 0.329 4.885 4.556 0.000 0.000 0.292 21 H C 0.382 175.696 175.328 -0.023 0.000 1.035 21 H CA 1.202 57.252 56.048 0.004 0.000 1.349 21 H CB 0.547 30.317 29.762 0.015 0.000 1.425 21 H HN 0.787 9.067 8.280 -0.000 0.000 0.539 22 E N -0.327 119.917 120.200 0.074 0.000 2.366 22 E HA 0.660 5.011 4.350 0.000 0.000 0.278 22 E C -1.302 175.208 176.600 -0.150 0.000 0.923 22 E CA -0.695 55.664 56.400 -0.067 0.000 0.761 22 E CB 3.115 32.804 29.700 -0.018 0.000 1.231 22 E HN 0.192 8.552 8.360 -0.000 0.000 0.443 23 A N 2.147 124.748 122.820 -0.366 0.000 2.449 23 A HA 0.737 5.057 4.320 0.000 0.000 0.302 23 A C -1.942 175.259 177.584 -0.638 0.000 1.048 23 A CA -0.526 51.319 52.037 -0.319 0.000 0.708 23 A CB 0.844 19.750 19.000 -0.157 0.000 1.274 23 A HN 0.534 8.684 8.150 -0.000 0.000 0.410 24 Y N 0.686 120.956 120.300 -0.050 0.000 2.373 24 Y HA 0.451 5.001 4.550 0.000 0.000 0.336 24 Y C 0.121 175.825 175.900 -0.326 0.000 0.979 24 Y CA -0.460 57.539 58.100 -0.168 0.000 1.080 24 Y CB 2.070 40.523 38.460 -0.013 0.000 1.190 24 Y HN 0.716 8.996 8.280 -0.000 0.000 0.446 25 E N 2.986 122.951 120.200 -0.391 0.000 2.231 25 E HA 0.544 4.894 4.350 0.000 0.000 0.277 25 E C -1.550 174.637 176.600 -0.689 0.000 0.999 25 E CA -0.775 55.410 56.400 -0.358 0.000 0.827 25 E CB 1.642 31.231 29.700 -0.184 0.000 1.101 25 E HN 0.493 8.853 8.360 -0.000 0.000 0.393 26 Y N 0.399 120.722 120.300 0.038 0.000 2.571 26 Y HA 0.203 4.753 4.550 0.000 0.000 0.341 26 Y C -0.439 175.472 175.900 0.017 0.000 1.076 26 Y CA -1.162 56.954 58.100 0.027 0.000 1.029 26 Y CB 1.523 39.995 38.460 0.020 0.000 1.308 26 Y HN 0.577 8.857 8.280 -0.000 0.000 0.461 27 D N -1.320 119.188 120.400 0.180 0.000 2.616 27 D HA 0.335 4.975 4.640 0.000 0.000 0.260 27 D C -0.204 176.151 176.300 0.091 0.000 1.158 27 D CA -0.733 53.328 54.000 0.102 0.000 1.085 27 D CB 0.803 41.642 40.800 0.066 0.000 1.222 27 D HN 0.579 8.949 8.370 -0.000 0.000 0.626 28 E N -0.687 119.546 120.200 0.056 0.000 2.463 28 E HA 0.110 4.460 4.350 0.000 0.000 0.193 28 E C 0.003 176.620 176.600 0.027 0.000 1.041 28 E CA -0.245 56.176 56.400 0.036 0.000 0.879 28 E CB 0.210 29.925 29.700 0.025 0.000 0.997 28 E HN 0.482 8.842 8.360 -0.000 0.000 0.478 29 S N -0.076 115.645 115.700 0.035 0.000 2.576 29 S HA 0.065 4.535 4.470 0.000 0.000 0.272 29 S C 1.270 175.881 174.600 0.019 0.000 1.352 29 S CA -0.471 57.745 58.200 0.026 0.000 1.021 29 S CB 0.969 64.188 63.200 0.032 0.000 0.887 29 S HN 0.173 8.483 8.310 -0.000 0.000 0.542 30 L N 1.016 122.245 121.223 0.011 0.000 2.042 30 L HA -0.148 4.192 4.340 0.000 0.000 0.210 30 L C 2.889 179.760 176.870 0.002 0.000 1.076 30 L CA 1.760 56.601 54.840 0.001 0.000 0.749 30 L CB -0.674 41.385 42.059 -0.000 0.000 0.893 30 L HN 0.806 9.036 8.230 -0.000 0.000 0.432 31 E N -0.780 119.429 120.200 0.014 0.000 2.051 31 E HA -0.222 4.128 4.350 0.000 0.000 0.192 31 E C 2.343 178.965 176.600 0.038 0.000 0.991 31 E CA 1.448 57.861 56.400 0.021 0.000 0.799 31 E CB -0.139 29.578 29.700 0.028 0.000 0.748 31 E HN 0.294 8.654 8.360 -0.000 0.000 0.449 32 S N 0.351 116.089 115.700 0.064 0.000 2.368 32 S HA -0.136 4.334 4.470 0.000 0.000 0.225 32 S C 2.152 176.776 174.600 0.039 0.000 1.030 32 S CA 0.962 59.243 58.200 0.135 0.000 0.999 32 S CB -0.119 63.181 63.200 0.167 0.000 0.844 32 S HN 0.063 8.373 8.310 -0.000 0.000 0.459 33 V N 1.625 121.525 119.914 -0.023 0.000 2.407 33 V HA -0.105 4.015 4.120 0.000 0.000 0.248 33 V C 2.612 178.621 176.094 -0.142 0.000 1.055 33 V CA 2.178 64.412 62.300 -0.110 0.000 1.049 33 V CB -0.821 30.963 31.823 -0.064 0.000 0.662 33 V HN 0.521 8.711 8.190 -0.000 0.000 0.455 34 E N 0.652 120.806 120.200 -0.078 0.000 2.110 34 E HA -0.194 4.156 4.350 0.000 0.000 0.193 34 E C 2.320 178.868 176.600 -0.086 0.000 0.988 34 E CA 1.468 57.826 56.400 -0.070 0.000 0.804 34 E CB -0.234 29.446 29.700 -0.033 0.000 0.745 34 E HN 0.476 8.836 8.360 -0.000 0.000 0.458 35 R N -0.263 120.201 120.500 -0.059 0.000 2.075 35 R HA -0.009 4.331 4.340 0.000 0.000 0.232 35 R C 2.367 178.568 176.300 -0.166 0.000 1.126 35 R CA 1.163 57.253 56.100 -0.017 0.000 0.963 35 R CB -0.415 29.978 30.300 0.155 0.000 0.858 35 R HN 0.244 8.514 8.270 -0.000 0.000 0.435 36 A N 1.165 123.651 122.820 -0.556 0.000 1.933 36 A HA -0.191 4.129 4.320 0.000 0.000 0.218 36 A C 2.132 179.461 177.584 -0.425 0.000 1.175 36 A CA 1.300 52.743 52.037 -0.989 0.000 0.628 36 A CB -0.463 17.686 19.000 -1.420 0.000 0.814 36 A HN 0.229 8.379 8.150 -0.000 0.000 0.444 37 R N -0.175 120.152 120.500 -0.288 0.000 2.083 37 R HA -0.158 4.182 4.340 0.000 0.000 0.237 37 R C 1.744 177.962 176.300 -0.136 0.000 1.137 37 R CA 1.828 57.823 56.100 -0.175 0.000 0.951 37 R CB -0.285 29.939 30.300 -0.127 0.000 0.851 37 R HN 0.546 8.816 8.270 -0.000 0.000 0.434 38 N N 0.644 119.272 118.700 -0.120 0.000 2.216 38 N HA -0.157 4.583 4.740 0.000 0.000 0.183 38 N C 1.580 177.028 175.510 -0.103 0.000 1.017 38 N CA 1.006 54.004 53.050 -0.088 0.000 0.861 38 N CB -0.147 38.304 38.487 -0.060 0.000 0.986 38 N HN 0.120 8.500 8.380 -0.000 0.000 0.428 39 K N 1.707 122.026 120.400 -0.135 0.000 2.026 39 K HA -0.064 4.257 4.320 0.000 0.000 0.208 39 K C 1.916 178.416 176.600 -0.166 0.000 1.048 39 K CA 0.726 56.907 56.287 -0.176 0.000 0.929 39 K CB -0.753 31.636 32.500 -0.185 0.000 0.713 39 K HN 0.044 8.294 8.250 -0.000 0.000 0.439 40 L N 0.976 122.109 121.223 -0.150 0.000 2.042 40 L HA -0.151 4.189 4.340 0.000 0.000 0.210 40 L C 2.526 179.345 176.870 -0.084 0.000 1.076 40 L CA 2.702 57.475 54.840 -0.111 0.000 0.749 40 L CB -1.070 40.922 42.059 -0.111 0.000 0.893 40 L HN 0.270 8.500 8.230 -0.000 0.000 0.432 41 R N -0.067 120.385 120.500 -0.080 0.000 2.120 41 R HA -0.172 4.168 4.340 0.000 0.000 0.234 41 R C 2.182 178.452 176.300 -0.049 0.000 1.123 41 R CA 1.718 57.784 56.100 -0.057 0.000 0.975 41 R CB -1.457 28.812 30.300 -0.052 0.000 0.866 41 R HN 0.744 9.014 8.270 -0.000 0.000 0.446 42 E N 0.322 120.484 120.200 -0.065 0.000 2.047 42 E HA -0.077 4.273 4.350 0.000 0.000 0.191 42 E C 2.140 178.714 176.600 -0.045 0.000 0.987 42 E CA 1.098 57.465 56.400 -0.056 0.000 0.799 42 E CB -0.124 29.528 29.700 -0.079 0.000 0.752 42 E HN 0.577 8.937 8.360 -0.000 0.000 0.449 43 L N 0.811 121.998 121.223 -0.060 0.000 2.131 43 L HA -0.183 4.157 4.340 0.000 0.000 0.210 43 L C 2.529 179.390 176.870 -0.015 0.000 1.092 43 L CA 0.693 55.515 54.840 -0.031 0.000 0.759 43 L CB -0.336 41.703 42.059 -0.035 0.000 0.903 43 L HN 0.251 8.481 8.230 -0.000 0.000 0.435 44 L N -0.583 120.627 121.223 -0.022 0.000 2.201 44 L HA -0.163 4.177 4.340 0.000 0.000 0.212 44 L C 2.040 178.918 176.870 0.013 0.000 1.105 44 L CA 1.077 55.913 54.840 -0.007 0.000 0.775 44 L CB -0.342 41.708 42.059 -0.014 0.000 0.913 44 L HN 0.306 8.536 8.230 -0.000 0.000 0.440 45 E N -0.393 119.810 120.200 0.006 0.000 2.474 45 E HA 0.055 4.405 4.350 0.000 0.000 0.194 45 E C 0.373 176.986 176.600 0.022 0.000 1.041 45 E CA -0.150 56.258 56.400 0.014 0.000 0.874 45 E CB 0.392 30.094 29.700 0.003 0.000 0.914 45 E HN 0.357 8.717 8.360 -0.000 0.000 0.498 46 R N 1.346 121.861 120.500 0.026 0.000 2.308 46 R HA 0.090 4.430 4.340 0.000 0.000 0.305 46 R C 0.177 176.510 176.300 0.054 0.000 1.053 46 R CA -0.156 55.964 56.100 0.034 0.000 0.957 46 R CB 0.713 31.033 30.300 0.033 0.000 1.022 46 R HN 0.056 8.326 8.270 -0.000 0.000 0.461 47 D N 1.484 121.914 120.400 0.050 0.000 2.349 47 D HA -0.098 4.542 4.640 0.000 0.000 0.224 47 D C 0.492 176.836 176.300 0.072 0.000 1.029 47 D CA 0.860 54.898 54.000 0.064 0.000 0.879 47 D CB 0.332 41.155 40.800 0.038 0.000 0.906 47 D HN 0.593 8.963 8.370 -0.000 0.000 0.528 48 D N 0.196 120.630 120.400 0.056 0.000 2.402 48 D HA -0.011 4.629 4.640 0.000 0.000 0.216 48 D C 0.144 176.469 176.300 0.041 0.000 1.128 48 D CA -0.145 53.880 54.000 0.042 0.000 0.833 48 D CB 0.414 41.225 40.800 0.018 0.000 0.971 48 D HN -0.149 8.221 8.370 -0.000 0.000 0.503 49 V N 0.928 120.879 119.914 0.061 0.000 2.357 49 V HA 0.565 4.685 4.120 0.000 0.000 0.284 49 V C 1.182 177.281 176.094 0.009 0.000 1.018 49 V CA -0.278 62.043 62.300 0.035 0.000 0.841 49 V CB 1.544 33.383 31.823 0.027 0.000 0.991 49 V HN 0.262 8.452 8.190 -0.000 0.000 0.437 50 G N 4.973 113.755 108.800 -0.029 0.000 2.673 50 G HA2 0.319 4.279 3.960 0.000 0.000 0.208 50 G HA3 0.319 4.279 3.960 0.000 0.000 0.208 50 G C 0.310 175.004 174.900 -0.342 0.000 1.128 50 G CA 0.171 45.160 45.100 -0.185 0.000 0.805 50 G HN 0.531 8.821 8.290 -0.000 0.000 0.526 51 I N 1.069 121.552 120.570 -0.145 0.000 2.534 51 I HA 0.417 4.587 4.170 0.000 0.000 0.288 51 I C -1.287 174.793 176.117 -0.061 0.000 1.077 51 I CA -0.691 60.536 61.300 -0.121 0.000 1.051 51 I CB 2.693 40.663 38.000 -0.050 0.000 1.234 51 I HN -0.146 8.064 8.210 -0.000 0.000 0.425 52 I N 6.850 127.372 120.570 -0.080 0.000 2.355 52 I HA 0.384 4.554 4.170 0.000 0.000 0.288 52 I C -0.628 175.452 176.117 -0.062 0.000 0.999 52 I CA -0.486 60.786 61.300 -0.048 0.000 1.163 52 I CB 1.404 39.373 38.000 -0.051 0.000 1.316 52 I HN 0.296 8.506 8.210 -0.000 0.000 0.454 53 L N 7.666 128.846 121.223 -0.071 0.000 2.265 53 L HA 0.597 4.938 4.340 0.000 0.000 0.289 53 L C -0.444 176.332 176.870 -0.156 0.000 1.033 53 L CA -0.338 54.423 54.840 -0.132 0.000 0.814 53 L CB 1.541 43.479 42.059 -0.202 0.000 1.203 53 L HN 0.556 8.786 8.230 -0.000 0.000 0.423 54 I N 2.411 122.903 120.570 -0.130 0.000 2.582 54 I HA 0.366 4.537 4.170 0.000 0.000 0.292 54 I C 0.355 176.414 176.117 -0.097 0.000 1.066 54 I CA -0.328 60.911 61.300 -0.101 0.000 1.053 54 I CB 2.382 40.346 38.000 -0.061 0.000 1.241 54 I HN 0.673 8.883 8.210 -0.000 0.000 0.421 55 T N 1.727 116.232 114.554 -0.081 0.000 2.940 55 T HA 0.060 4.410 4.350 0.000 0.000 0.309 55 T C 0.992 175.680 174.700 -0.021 0.000 1.056 55 T CA 0.010 62.084 62.100 -0.043 0.000 1.137 55 T CB 1.204 70.065 68.868 -0.011 0.000 0.976 55 T HN 0.848 9.088 8.240 -0.000 0.000 0.547 56 E N 2.187 122.385 120.200 -0.003 0.000 2.070 56 E HA -0.255 4.095 4.350 0.000 0.000 0.197 56 E C 2.247 178.847 176.600 -0.000 0.000 1.004 56 E CA 1.272 57.672 56.400 0.001 0.000 0.805 56 E CB -0.009 29.702 29.700 0.018 0.000 0.744 56 E HN 0.687 9.047 8.360 -0.000 0.000 0.451 57 R N -0.112 120.393 120.500 0.008 0.000 2.070 57 R HA -0.166 4.174 4.340 0.000 0.000 0.233 57 R C 2.603 178.900 176.300 -0.005 0.000 1.137 57 R CA 1.384 57.488 56.100 0.007 0.000 0.945 57 R CB -0.574 29.736 30.300 0.017 0.000 0.845 57 R HN 0.239 8.509 8.270 -0.000 0.000 0.430 58 L N 0.951 122.171 121.223 -0.005 0.000 2.042 58 L HA -0.132 4.208 4.340 0.000 0.000 0.210 58 L C 2.292 179.133 176.870 -0.048 0.000 1.076 58 L CA 1.971 56.796 54.840 -0.025 0.000 0.749 58 L CB -0.734 41.317 42.059 -0.014 0.000 0.893 58 L HN 0.169 8.399 8.230 -0.000 0.000 0.432 59 A N -1.266 121.529 122.820 -0.040 0.000 1.940 59 A HA -0.266 4.054 4.320 0.000 0.000 0.219 59 A C 2.171 179.732 177.584 -0.039 0.000 1.176 59 A CA 1.920 53.929 52.037 -0.045 0.000 0.631 59 A CB -0.534 18.444 19.000 -0.037 0.000 0.814 59 A HN 0.680 8.830 8.150 -0.000 0.000 0.446 60 Q N -1.268 118.515 119.800 -0.027 0.000 2.172 60 Q HA -0.070 4.270 4.340 0.000 0.000 0.200 60 Q C 2.258 178.242 176.000 -0.027 0.000 0.964 60 Q CA 0.666 56.456 55.803 -0.022 0.000 0.855 60 Q CB -0.113 28.617 28.738 -0.012 0.000 0.918 60 Q HN 0.418 8.688 8.270 -0.000 0.000 0.444 61 R N 0.731 121.212 120.500 -0.031 0.000 2.075 61 R HA -0.029 4.311 4.340 0.000 0.000 0.232 61 R C 2.135 178.405 176.300 -0.050 0.000 1.126 61 R CA 0.984 57.063 56.100 -0.035 0.000 0.963 61 R CB -0.527 29.752 30.300 -0.035 0.000 0.858 61 R HN 0.338 8.608 8.270 -0.000 0.000 0.435 62 I N -0.366 120.164 120.570 -0.066 0.000 2.226 62 I HA -0.167 4.003 4.170 0.000 0.000 0.245 62 I C 1.480 177.563 176.117 -0.057 0.000 1.100 62 I CA 1.359 62.612 61.300 -0.079 0.000 1.374 62 I CB -0.262 37.678 38.000 -0.099 0.000 1.057 62 I HN 0.364 8.574 8.210 -0.000 0.000 0.413 63 G N -0.484 108.288 108.800 -0.046 0.000 2.297 63 G HA2 -0.165 3.795 3.960 0.000 0.000 0.209 63 G HA3 -0.165 3.795 3.960 0.000 0.000 0.209 63 G C -0.484 174.397 174.900 -0.032 0.000 1.267 63 G CA -0.341 44.738 45.100 -0.035 0.000 1.127 63 G HN 0.033 8.323 8.290 -0.000 0.000 0.498 64 S N 0.971 116.654 115.700 -0.027 0.000 2.437 64 S HA 0.407 4.877 4.470 0.000 0.000 0.304 64 S C 0.669 175.252 174.600 -0.028 0.000 1.167 64 S CA -0.237 57.949 58.200 -0.024 0.000 1.106 64 S CB 0.196 63.385 63.200 -0.019 0.000 1.099 64 S HN 0.609 8.919 8.310 -0.000 0.000 0.524 65 L N 5.950 127.155 121.223 -0.031 0.000 2.499 65 L HA 0.193 4.533 4.340 0.000 0.000 0.281 65 L C -1.368 175.485 176.870 -0.028 0.000 1.234 65 L CA -1.116 53.704 54.840 -0.035 0.000 0.839 65 L CB -0.499 41.538 42.059 -0.037 0.000 1.104 65 L HN 0.365 8.595 8.230 -0.000 0.000 0.500 66 P HA 0.026 4.446 4.420 -0.000 0.000 0.268 66 P C -1.141 176.150 177.300 -0.015 0.000 1.208 66 P CA -0.329 62.758 63.100 -0.021 0.000 0.777 66 P CB 0.443 32.130 31.700 -0.022 0.000 0.875 67 E N 0.962 121.157 120.200 -0.008 0.000 2.136 67 E HA 0.322 4.672 4.350 0.000 0.000 0.246 67 E C -0.158 176.445 176.600 0.005 0.000 1.017 67 E CA -0.548 55.850 56.400 -0.003 0.000 0.883 67 E CB 0.269 29.968 29.700 -0.001 0.000 1.199 67 E HN 0.260 8.620 8.360 -0.000 0.000 0.447 68 V N -1.835 118.083 119.914 0.007 0.000 2.823 68 V HA 0.779 4.899 4.120 0.000 0.000 0.312 68 V C 0.797 176.912 176.094 0.035 0.000 1.072 68 V CA -0.750 61.565 62.300 0.025 0.000 0.937 68 V CB 1.491 33.330 31.823 0.028 0.000 1.013 68 V HN 0.307 8.497 8.190 -0.000 0.000 0.430 69 K N 2.082 122.524 120.400 0.070 0.000 2.361 69 K HA 0.496 4.816 4.320 0.000 0.000 0.196 69 K C 0.011 176.714 176.600 0.172 0.000 1.039 69 K CA 0.983 57.326 56.287 0.094 0.000 1.001 69 K CB -0.026 32.532 32.500 0.097 0.000 0.795 69 K HN 0.912 9.162 8.250 -0.000 0.000 0.495 70 F N 0.628 120.577 119.950 -0.002 0.000 2.622 70 F HA 0.404 4.931 4.527 0.000 0.000 0.318 70 F C -2.516 173.283 175.800 -0.001 0.000 1.135 70 F CA -2.652 55.348 58.000 0.000 0.000 1.015 70 F CB 2.142 41.143 39.000 0.001 0.000 1.275 70 F HN -0.063 8.237 8.300 -0.000 0.000 0.457 71 P HA 0.238 4.658 4.420 -0.000 0.000 0.271 71 P C -0.334 176.646 177.300 -0.533 0.000 1.233 71 P CA -0.090 62.490 63.100 -0.867 0.000 0.789 71 P CB 1.135 32.552 31.700 -0.472 0.000 0.951 72 I N 1.057 121.273 120.570 -0.589 0.000 2.496 72 I HA 0.152 4.322 4.170 0.000 0.000 0.285 72 I C 0.646 176.656 176.117 -0.177 0.000 1.080 72 I CA -0.030 61.110 61.300 -0.267 0.000 1.404 72 I CB -0.009 37.872 38.000 -0.199 0.000 1.403 72 I HN 0.114 8.324 8.210 -0.000 0.000 0.539 73 I N 7.419 127.923 120.570 -0.111 0.000 2.382 73 I HA 0.326 4.496 4.170 0.000 0.000 0.286 73 I C -0.836 175.242 176.117 -0.064 0.000 1.002 73 I CA -0.643 60.606 61.300 -0.084 0.000 1.135 73 I CB 1.388 39.346 38.000 -0.070 0.000 1.288 73 I HN 0.297 8.507 8.210 -0.000 0.000 0.448 74 L N 6.366 127.551 121.223 -0.064 0.000 2.346 74 L HA 0.464 4.805 4.340 0.000 0.000 0.274 74 L C -0.159 176.674 176.870 -0.062 0.000 1.007 74 L CA -0.361 54.446 54.840 -0.055 0.000 0.818 74 L CB 1.548 43.576 42.059 -0.051 0.000 1.284 74 L HN 0.492 8.722 8.230 -0.000 0.000 0.424 75 Q N 2.590 122.360 119.800 -0.050 0.000 2.271 75 Q HA 0.556 4.896 4.340 0.000 0.000 0.258 75 Q C -0.876 175.095 176.000 -0.047 0.000 0.936 75 Q CA -0.487 55.287 55.803 -0.048 0.000 0.909 75 Q CB 2.140 30.861 28.738 -0.029 0.000 1.253 75 Q HN 0.492 8.762 8.270 -0.000 0.000 0.440 76 I N 5.772 126.306 120.570 -0.059 0.000 2.396 76 I HA 0.172 4.342 4.170 0.000 0.000 0.289 76 I C -1.839 174.306 176.117 0.047 0.000 1.056 76 I CA -1.954 59.329 61.300 -0.028 0.000 1.365 76 I CB 0.517 38.479 38.000 -0.064 0.000 1.407 76 I HN 0.312 8.522 8.210 -0.000 0.000 0.509 77 P HA -0.042 4.378 4.420 -0.000 0.000 0.269 77 P C -0.026 177.387 177.300 0.188 0.000 1.209 77 P CA -0.036 63.149 63.100 0.142 0.000 0.776 77 P CB 0.836 32.649 31.700 0.189 0.000 0.876 78 D N 1.788 122.262 120.400 0.122 0.000 2.411 78 D HA -0.129 4.511 4.640 0.000 0.000 0.226 78 D C 1.917 178.279 176.300 0.104 0.000 0.988 78 D CA 1.511 55.571 54.000 0.100 0.000 0.938 78 D CB -0.162 40.674 40.800 0.060 0.000 0.883 78 D HN 0.421 8.791 8.370 -0.000 0.000 0.525 79 K N -0.548 119.941 120.400 0.148 0.000 2.128 79 K HA 0.105 4.425 4.320 0.000 0.000 0.202 79 K C 0.908 177.489 176.600 -0.032 0.000 1.050 79 K CA 0.609 56.913 56.287 0.028 0.000 0.966 79 K CB -0.592 31.894 32.500 -0.023 0.000 0.759 79 K HN 0.106 8.356 8.250 -0.000 0.000 0.454 88 I N -0.540 120.029 120.570 -0.002 0.000 2.584 88 I HA 0.513 4.683 4.170 0.000 0.000 0.255 88 I C 2.201 178.315 176.117 -0.005 0.000 1.145 88 I CA 1.026 62.324 61.300 -0.005 0.000 1.462 88 I CB -0.517 37.480 38.000 -0.006 0.000 1.102 88 I HN 0.440 8.650 8.210 -0.000 0.000 0.433 89 L N -0.426 120.794 121.223 -0.004 0.000 2.645 89 L HA 0.086 4.426 4.340 0.000 0.000 0.235 89 L C 2.441 179.307 176.870 -0.005 0.000 1.150 89 L CA 0.337 55.174 54.840 -0.005 0.000 0.911 89 L CB -0.312 41.744 42.059 -0.004 0.000 1.077 89 L HN 0.536 8.766 8.230 -0.000 0.000 0.438 90 R N -0.188 120.309 120.500 -0.005 0.000 2.119 90 R HA -0.114 4.226 4.340 0.000 0.000 0.222 90 R C 1.974 178.271 176.300 -0.005 0.000 1.088 90 R CA 1.574 57.671 56.100 -0.004 0.000 0.984 90 R CB -0.148 30.149 30.300 -0.004 0.000 0.884 90 R HN 0.506 8.776 8.270 -0.000 0.000 0.447 91 D N -0.640 119.757 120.400 -0.006 0.000 2.162 91 D HA -0.029 4.611 4.640 0.000 0.000 0.203 91 D C 1.852 178.147 176.300 -0.007 0.000 0.967 91 D CA 1.091 55.088 54.000 -0.006 0.000 0.840 91 D CB -0.324 40.473 40.800 -0.006 0.000 0.972 91 D HN 0.111 8.481 8.370 -0.000 0.000 0.482 92 V N 0.616 120.525 119.914 -0.008 0.000 2.343 92 V HA -0.062 4.059 4.120 0.000 0.000 0.247 92 V C 3.251 179.340 176.094 -0.009 0.000 1.051 92 V CA 1.913 64.208 62.300 -0.009 0.000 1.036 92 V CB -0.457 31.360 31.823 -0.010 0.000 0.654 92 V HN 0.638 8.828 8.190 -0.000 0.000 0.451 93 V N 0.461 120.370 119.914 -0.008 0.000 2.223 93 V HA -0.303 3.817 4.120 0.000 0.000 0.244 93 V C 2.548 178.637 176.094 -0.007 0.000 1.045 93 V CA 2.892 65.187 62.300 -0.008 0.000 1.000 93 V CB -0.723 31.096 31.823 -0.007 0.000 0.635 93 V HN 0.351 8.541 8.190 -0.000 0.000 0.445 94 R N 0.071 120.567 120.500 -0.006 0.000 2.103 94 R HA -0.186 4.154 4.340 0.000 0.000 0.242 94 R C 2.614 178.911 176.300 -0.006 0.000 1.142 94 R CA 2.257 58.354 56.100 -0.006 0.000 0.960 94 R CB -0.573 29.724 30.300 -0.005 0.000 0.858 94 R HN 0.689 8.959 8.270 -0.000 0.000 0.439 95 R N 1.016 121.512 120.500 -0.006 0.000 2.092 95 R HA 0.051 4.391 4.340 0.000 0.000 0.231 95 R C 2.265 178.561 176.300 -0.007 0.000 1.119 95 R CA 1.563 57.659 56.100 -0.006 0.000 0.970 95 R CB -1.306 28.990 30.300 -0.007 0.000 0.864 95 R HN 0.430 8.700 8.270 -0.000 0.000 0.440 96 A N 0.731 123.546 122.820 -0.008 0.000 1.828 96 A HA 0.351 4.671 4.320 0.000 0.000 0.215 96 A C 2.019 179.599 177.584 -0.008 0.000 1.203 96 A CA 2.022 54.054 52.037 -0.008 0.000 0.614 96 A CB -1.089 17.905 19.000 -0.010 0.000 0.844 96 A HN 1.160 9.310 8.150 -0.000 0.000 0.445 97 I N 0.000 120.566 120.570 -0.007 0.000 2.984 97 I HA 0.000 4.170 4.170 0.000 0.000 0.288 97 I CA 0.000 61.296 61.300 -0.007 0.000 1.566 97 I CB 0.000 37.996 38.000 -0.007 0.000 1.214 97 I HN 0.000 8.210 8.210 -0.000 0.000 0.494