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 1hue_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNKTELINAV AETSGLSKKD ATKAVDAVFD SITEALRKGD KVQLIGFGNF DATA SEQUENCE EVRERAARKG RNPQTGEEME IPASKVPAFK PGKALKDAVK 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 4.471 4.480 -0.016 0.000 0.227 1 M C 0.000 176.284 176.300 -0.026 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 2 N N -2.168 116.512 118.700 -0.035 0.000 2.488 2 N HA -0.036 4.679 4.740 -0.041 0.000 0.320 2 N C -0.643 174.841 175.510 -0.043 0.000 0.849 2 N CA 0.567 53.596 53.050 -0.036 0.000 1.241 2 N CB 1.370 39.843 38.487 -0.024 0.000 2.389 2 N HN 0.322 8.676 8.380 -0.043 0.000 1.185 3 K N -4.590 115.789 120.400 -0.036 0.000 2.726 3 K HA -0.108 4.190 4.320 -0.036 0.000 0.229 3 K C -0.769 175.830 176.600 -0.002 0.000 1.527 3 K CA 1.339 57.610 56.287 -0.026 0.000 1.173 3 K CB -0.438 32.046 32.500 -0.026 0.000 1.867 3 K HN -0.454 7.779 8.250 -0.028 0.000 0.611 4 T N 1.929 116.480 114.554 -0.004 0.000 3.010 4 T HA -0.056 4.298 4.350 0.006 0.000 0.252 4 T C 0.772 175.473 174.700 0.001 0.000 1.047 4 T CA 3.896 65.997 62.100 0.001 0.000 1.140 4 T CB 0.077 68.945 68.868 -0.002 0.000 0.885 4 T HN -0.432 8.026 8.240 -0.010 -0.224 0.464 5 E N 1.186 121.384 120.200 -0.004 0.000 2.267 5 E HA -0.171 4.178 4.350 -0.001 0.000 0.197 5 E C 2.310 178.910 176.600 0.000 0.000 0.998 5 E CA 2.351 58.749 56.400 -0.003 0.000 0.830 5 E CB -1.041 28.655 29.700 -0.006 0.000 0.751 5 E HN 0.454 8.809 8.360 -0.008 0.000 0.491 6 L N -1.665 119.559 121.223 0.003 0.000 1.970 6 L HA -0.315 4.033 4.340 0.014 0.000 0.212 6 L C 2.045 178.928 176.870 0.022 0.000 1.071 6 L CA 2.789 57.639 54.840 0.017 0.000 0.751 6 L CB -0.229 41.849 42.059 0.031 0.000 0.889 6 L HN -0.220 7.912 8.230 -0.000 0.098 0.432 7 I N -2.143 118.439 120.570 0.020 0.000 2.151 7 I HA -0.654 3.528 4.170 0.020 0.000 0.243 7 I C 1.933 178.055 176.117 0.009 0.000 1.080 7 I CA 3.906 65.215 61.300 0.016 0.000 1.339 7 I CB -0.501 37.507 38.000 0.013 0.000 1.039 7 I HN -0.773 7.355 8.210 0.017 0.092 0.409 8 N N -1.490 117.213 118.700 0.006 0.000 2.309 8 N HA -0.274 4.468 4.740 0.003 0.000 0.182 8 N C 2.065 177.577 175.510 0.003 0.000 1.018 8 N CA 3.015 56.068 53.050 0.004 0.000 0.876 8 N CB -0.371 38.117 38.487 0.002 0.000 0.972 8 N HN -0.381 8.003 8.380 0.006 0.000 0.434 9 A N 0.742 123.565 122.820 0.004 0.000 1.898 9 A HA -0.194 4.127 4.320 0.001 0.000 0.216 9 A C 1.939 179.523 177.584 0.000 0.000 1.181 9 A CA 3.047 55.086 52.037 0.002 0.000 0.620 9 A CB -0.499 18.503 19.000 0.002 0.000 0.819 9 A HN -0.395 7.583 8.150 0.006 0.176 0.442 10 V N -0.682 119.233 119.914 0.002 0.000 2.270 10 V HA -0.282 3.834 4.120 -0.006 0.000 0.245 10 V C 2.367 178.460 176.094 -0.003 0.000 1.043 10 V CA 2.042 64.341 62.300 -0.002 0.000 1.014 10 V CB -1.302 30.521 31.823 0.000 0.000 0.645 10 V HN -0.561 7.633 8.190 0.007 0.000 0.447 11 A N -2.365 120.455 122.820 -0.001 0.000 2.015 11 A HA -0.303 4.015 4.320 -0.003 0.000 0.219 11 A C 1.752 179.335 177.584 -0.001 0.000 1.163 11 A CA 3.002 55.038 52.037 -0.001 0.000 0.646 11 A CB -0.664 18.336 19.000 -0.000 0.000 0.806 11 A HN -0.229 7.922 8.150 0.002 0.000 0.448 12 E N -2.634 117.566 120.200 -0.001 0.000 2.051 12 E HA -0.179 4.171 4.350 -0.000 0.000 0.189 12 E C 1.914 178.513 176.600 -0.001 0.000 0.979 12 E CA 2.077 58.477 56.400 -0.000 0.000 0.803 12 E CB -0.110 29.590 29.700 0.001 0.000 0.761 12 E HN -0.434 7.795 8.360 -0.000 0.131 0.451 13 T N -2.366 112.186 114.554 -0.002 0.000 2.962 13 T HA -0.139 4.210 4.350 -0.001 0.000 0.270 13 T C 1.229 175.926 174.700 -0.004 0.000 1.088 13 T CA 2.096 64.194 62.100 -0.003 0.000 1.127 13 T CB 0.286 69.151 68.868 -0.005 0.000 0.883 13 T HN -0.077 8.162 8.240 -0.002 0.000 0.493 14 S N -0.002 115.695 115.700 -0.005 0.000 2.670 14 S HA 0.131 4.597 4.470 -0.006 0.000 0.241 14 S C -0.068 174.529 174.600 -0.005 0.000 1.077 14 S CA 0.344 58.540 58.200 -0.006 0.000 0.899 14 S CB 1.361 64.555 63.200 -0.009 0.000 0.835 14 S HN -0.517 7.700 8.310 -0.004 0.090 0.481 15 G N 3.440 112.237 108.800 -0.004 0.000 2.324 15 G HA2 -0.319 3.729 3.960 -0.003 0.000 0.292 15 G HA3 -0.319 3.640 3.960 -0.003 0.000 0.292 15 G C -0.422 174.475 174.900 -0.004 0.000 1.079 15 G CA 0.523 45.621 45.100 -0.003 0.000 1.026 15 G HN -0.350 7.938 8.290 -0.003 0.000 0.506 16 L N -3.213 118.007 121.223 -0.005 0.000 2.583 16 L HA 0.525 4.861 4.340 -0.006 0.000 0.165 16 L C -0.275 176.593 176.870 -0.004 0.000 1.560 16 L CA -0.708 54.128 54.840 -0.006 0.000 3.120 16 L CB 0.061 42.115 42.059 -0.008 0.000 2.974 16 L HN -0.278 7.949 8.230 -0.005 0.000 0.955 17 S N -0.656 115.041 115.700 -0.004 0.000 2.599 17 S HA 0.185 4.653 4.470 -0.002 0.000 0.287 17 S C 0.748 175.347 174.600 -0.001 0.000 1.105 17 S CA -1.559 56.640 58.200 -0.003 0.000 0.899 17 S CB 2.158 65.356 63.200 -0.003 0.000 1.100 17 S HN -0.273 8.034 8.310 -0.005 0.000 0.482 18 K N 3.966 124.366 120.400 -0.000 0.000 2.026 18 K HA -0.259 4.063 4.320 0.002 0.000 0.208 18 K C 2.049 178.651 176.600 0.002 0.000 1.048 18 K CA 3.233 59.521 56.287 0.001 0.000 0.929 18 K CB -0.409 32.092 32.500 0.002 0.000 0.713 18 K HN 0.475 8.725 8.250 -0.001 0.000 0.439 19 K N -0.520 119.881 120.400 0.001 0.000 2.097 19 K HA -0.258 4.064 4.320 0.002 0.000 0.206 19 K C 1.984 178.584 176.600 -0.001 0.000 1.049 19 K CA 3.810 60.097 56.287 0.001 0.000 0.933 19 K CB -0.631 31.869 32.500 -0.000 0.000 0.717 19 K HN 0.228 8.478 8.250 0.000 0.000 0.442 20 D N -1.267 119.132 120.400 -0.003 0.000 2.178 20 D HA -0.182 4.454 4.640 -0.007 0.000 0.202 20 D C 1.793 178.089 176.300 -0.006 0.000 0.974 20 D CA 3.240 57.237 54.000 -0.006 0.000 0.841 20 D CB -0.251 40.545 40.800 -0.008 0.000 0.953 20 D HN -0.041 8.226 8.370 -0.002 0.102 0.478 21 A N -0.175 122.644 122.820 -0.002 0.000 1.929 21 A HA -0.164 4.154 4.320 -0.003 0.000 0.216 21 A C 1.992 179.583 177.584 0.012 0.000 1.176 21 A CA 3.195 55.233 52.037 0.002 0.000 0.628 21 A CB -0.473 18.529 19.000 0.004 0.000 0.816 21 A HN 0.125 8.275 8.150 -0.001 0.000 0.444 22 T N 1.454 116.016 114.554 0.013 0.000 2.708 22 T HA -0.414 3.955 4.350 0.031 0.000 0.266 22 T C 2.084 176.796 174.700 0.020 0.000 1.037 22 T CA 5.254 67.366 62.100 0.020 0.000 1.146 22 T CB -0.498 68.378 68.868 0.014 0.000 0.865 22 T HN -0.202 8.043 8.240 0.008 0.000 0.435 23 K N 1.171 121.576 120.400 0.007 0.000 2.009 23 K HA -0.352 3.969 4.320 0.002 0.000 0.210 23 K C 1.544 178.136 176.600 -0.014 0.000 1.049 23 K CA 3.084 59.370 56.287 -0.002 0.000 0.929 23 K CB -0.165 32.330 32.500 -0.008 0.000 0.714 23 K HN -0.677 7.576 8.250 0.004 0.000 0.440 24 A N -3.246 119.561 122.820 -0.022 0.000 2.024 24 A HA -0.180 4.102 4.320 -0.063 0.000 0.220 24 A C 2.311 179.850 177.584 -0.075 0.000 1.164 24 A CA 2.572 54.580 52.037 -0.048 0.000 0.643 24 A CB -0.425 18.552 19.000 -0.038 0.000 0.806 24 A HN -0.515 7.627 8.150 -0.013 0.000 0.451 25 V N -0.809 119.100 119.914 -0.008 0.000 2.244 25 V HA -0.442 3.678 4.120 -0.000 0.000 0.244 25 V C 0.679 176.812 176.094 0.065 0.000 1.042 25 V CA 4.607 66.955 62.300 0.080 0.000 1.006 25 V CB 0.254 32.180 31.823 0.172 0.000 0.641 25 V HN -0.408 7.791 8.190 0.015 0.000 0.446 26 D N -1.857 118.587 120.400 0.074 0.000 2.652 26 D HA -0.085 4.618 4.640 0.104 0.000 0.247 26 D C -0.449 175.837 176.300 -0.024 0.000 1.232 26 D CA 1.365 55.395 54.000 0.051 0.000 0.863 26 D CB -0.120 40.712 40.800 0.054 0.000 1.023 26 D HN -0.673 7.737 8.370 0.067 0.000 0.474 27 A N -2.150 120.615 122.820 -0.091 0.000 1.989 27 A HA 0.033 4.304 4.320 -0.082 0.000 0.201 27 A C 0.759 178.225 177.584 -0.197 0.000 1.720 27 A CA 1.411 53.378 52.037 -0.117 0.000 0.956 27 A CB 0.660 19.600 19.000 -0.101 0.000 1.094 27 A HN -0.750 7.089 8.150 -0.096 0.253 0.561 28 V N 1.173 120.877 119.914 -0.349 0.000 2.223 28 V HA -0.436 3.474 4.120 -0.350 0.000 0.244 28 V C 1.906 177.663 176.094 -0.562 0.000 1.045 28 V CA 4.426 66.405 62.300 -0.536 0.000 1.000 28 V CB -0.102 31.183 31.823 -0.896 0.000 0.635 28 V HN -0.663 7.316 8.190 -0.352 0.000 0.445 29 F N -3.280 116.634 119.950 -0.062 0.000 2.365 29 F HA -0.309 4.143 4.527 -0.126 0.000 0.300 29 F C 2.552 178.306 175.800 -0.077 0.000 1.090 29 F CA 2.483 60.436 58.000 -0.078 0.000 1.408 29 F CB -1.452 37.522 39.000 -0.043 0.000 1.060 29 F HN -0.170 7.512 8.300 -1.031 0.000 0.534 30 D N -0.323 120.062 120.400 -0.026 0.000 2.123 30 D HA -0.187 4.456 4.640 0.004 0.000 0.200 30 D C 1.985 178.252 176.300 -0.056 0.000 0.976 30 D CA 3.127 57.112 54.000 -0.026 0.000 0.831 30 D CB 0.052 40.834 40.800 -0.029 0.000 0.974 30 D HN -0.018 8.159 8.370 -0.091 0.139 0.469 31 S N 0.459 116.102 115.700 -0.096 0.000 2.406 31 S HA -0.185 4.242 4.470 -0.072 0.000 0.228 31 S C 2.462 176.988 174.600 -0.125 0.000 1.020 31 S CA 3.510 61.651 58.200 -0.099 0.000 0.965 31 S CB -0.095 63.041 63.200 -0.106 0.000 0.798 31 S HN -0.651 7.585 8.310 -0.123 0.000 0.488 32 I N 1.494 121.951 120.570 -0.188 0.000 2.127 32 I HA -0.410 3.577 4.170 -0.305 0.000 0.241 32 I C 1.225 177.255 176.117 -0.146 0.000 1.075 32 I CA 3.500 64.634 61.300 -0.277 0.000 1.334 32 I CB -0.595 37.103 38.000 -0.502 0.000 1.040 32 I HN 0.053 8.150 8.210 -0.189 0.000 0.405 33 T N -1.424 113.084 114.554 -0.076 0.000 2.803 33 T HA -0.474 3.859 4.350 -0.027 0.000 0.269 33 T C 2.147 176.831 174.700 -0.027 0.000 1.052 33 T CA 4.508 66.590 62.100 -0.031 0.000 1.136 33 T CB -0.643 68.224 68.868 -0.001 0.000 0.864 33 T HN -0.486 7.717 8.240 -0.062 0.000 0.467 34 E N 1.483 121.662 120.200 -0.035 0.000 2.106 34 E HA -0.321 4.019 4.350 -0.017 0.000 0.192 34 E C 1.727 178.311 176.600 -0.026 0.000 0.984 34 E CA 2.354 58.738 56.400 -0.027 0.000 0.806 34 E CB -0.139 29.544 29.700 -0.028 0.000 0.750 34 E HN -0.427 7.875 8.360 -0.048 0.030 0.458 35 A N -0.027 122.768 122.820 -0.041 0.000 1.858 35 A HA -0.317 3.994 4.320 -0.015 0.000 0.216 35 A C 2.113 179.691 177.584 -0.009 0.000 1.190 35 A CA 3.115 55.135 52.037 -0.028 0.000 0.617 35 A CB -0.362 18.610 19.000 -0.045 0.000 0.827 35 A HN -0.334 7.696 8.150 -0.063 0.082 0.443 36 L N -3.556 117.660 121.223 -0.012 0.000 2.005 36 L HA -0.317 4.044 4.340 0.035 0.000 0.207 36 L C 2.978 179.858 176.870 0.017 0.000 1.072 36 L CA 2.571 57.421 54.840 0.017 0.000 0.744 36 L CB -0.346 41.729 42.059 0.027 0.000 0.895 36 L HN 0.300 8.398 8.230 -0.041 0.107 0.433 37 R N -2.072 118.433 120.500 0.008 0.000 2.120 37 R HA -0.303 4.046 4.340 0.015 0.000 0.234 37 R C 1.193 177.497 176.300 0.008 0.000 1.123 37 R CA 3.004 59.109 56.100 0.009 0.000 0.975 37 R CB -0.435 29.869 30.300 0.006 0.000 0.866 37 R HN 0.197 8.356 8.270 -0.001 0.109 0.446 38 K N -1.435 118.967 120.400 0.004 0.000 2.404 38 K HA -0.089 4.234 4.320 0.004 0.000 0.194 38 K C 0.120 176.724 176.600 0.008 0.000 1.023 38 K CA -0.366 55.923 56.287 0.004 0.000 1.094 38 K CB 0.282 32.782 32.500 -0.001 0.000 0.841 38 K HN -0.750 7.343 8.250 0.002 0.158 0.523 39 G N -1.092 107.715 108.800 0.012 0.000 2.241 39 G HA2 -0.401 3.571 3.960 0.020 0.000 0.244 39 G HA3 -0.401 3.567 3.960 0.014 0.000 0.244 39 G C 0.041 174.952 174.900 0.018 0.000 0.998 39 G CA 0.079 45.188 45.100 0.016 0.000 0.621 39 G HN -0.499 7.732 8.290 0.014 0.067 0.519 40 D N 1.488 121.896 120.400 0.013 0.000 2.357 40 D HA 0.129 4.779 4.640 0.016 0.000 0.242 40 D C -0.888 175.427 176.300 0.024 0.000 1.153 40 D CA 0.937 54.946 54.000 0.014 0.000 0.918 40 D CB 1.006 41.809 40.800 0.005 0.000 1.181 40 D HN -0.472 7.823 8.370 0.009 0.080 0.435 41 K N -0.369 120.049 120.400 0.030 0.000 2.123 41 K HA 0.107 4.468 4.320 0.069 0.000 0.259 41 K C -0.467 176.161 176.600 0.047 0.000 0.960 41 K CA -1.027 55.291 56.287 0.051 0.000 0.872 41 K CB 1.634 34.165 32.500 0.052 0.000 1.079 41 K HN -0.009 8.255 8.250 0.023 0.000 0.440 42 V N 1.258 121.220 119.914 0.080 0.000 4.175 42 V HA -0.003 4.132 4.120 0.025 0.000 0.272 42 V C -0.082 176.078 176.094 0.111 0.000 1.171 42 V CA -1.695 60.652 62.300 0.078 0.000 0.803 42 V CB 0.492 32.362 31.823 0.079 0.000 1.223 42 V HN -0.108 8.148 8.190 0.111 0.000 0.413 43 Q N -2.581 117.309 119.800 0.150 0.000 2.927 43 Q HA -0.004 4.450 4.340 0.189 0.000 0.217 43 Q C -1.795 174.300 176.000 0.159 0.000 1.015 43 Q CA -0.153 55.735 55.803 0.142 0.000 1.037 43 Q CB 1.935 30.726 28.738 0.087 0.000 2.023 43 Q HN -0.064 8.330 8.270 0.207 0.000 0.513 44 L N 2.105 123.434 121.223 0.177 0.000 2.541 44 L HA 0.302 4.734 4.340 0.152 0.000 0.266 44 L C -1.173 175.793 176.870 0.159 0.000 0.966 44 L CA 0.202 55.161 54.840 0.198 0.000 0.871 44 L CB 2.402 44.664 42.059 0.338 0.000 1.232 44 L HN 0.358 8.689 8.230 0.169 0.000 0.408 45 I N 4.045 124.685 120.570 0.115 0.000 2.529 45 I HA 0.006 4.218 4.170 0.070 0.000 0.284 45 I C 1.106 177.293 176.117 0.117 0.000 1.082 45 I CA 0.418 61.770 61.300 0.088 0.000 1.406 45 I CB 0.934 38.969 38.000 0.058 0.000 1.405 45 I HN 0.268 8.539 8.210 0.102 0.000 0.548 46 G N 7.159 116.014 108.800 0.091 0.000 2.168 46 G HA2 -0.385 3.611 3.960 0.059 0.000 0.263 46 G HA3 -0.385 3.644 3.960 0.115 0.000 0.263 46 G C -1.541 173.461 174.900 0.169 0.000 0.977 46 G CA 0.651 45.815 45.100 0.105 0.000 0.659 46 G HN 0.660 8.984 8.290 0.058 0.000 0.533 47 F N -1.607 118.369 119.950 0.044 0.000 2.440 47 F HA 0.045 4.620 4.527 0.081 0.000 0.341 47 F C -2.456 173.378 175.800 0.057 0.000 0.812 47 F CA 0.678 58.729 58.000 0.085 0.000 1.031 47 F CB 3.086 42.168 39.000 0.137 0.000 0.993 47 F HN -0.849 7.494 8.300 0.211 0.083 0.667 48 G N -4.473 104.375 108.800 0.079 0.000 2.576 48 G HA2 0.080 3.978 3.960 -0.583 0.000 0.290 48 G HA3 0.080 4.099 3.960 0.099 0.000 0.290 48 G C -3.386 171.485 174.900 -0.049 0.000 1.442 48 G CA 0.434 45.447 45.100 -0.143 0.000 0.792 48 G HN -0.538 7.855 8.290 0.172 0.000 0.491 49 N N -1.047 117.534 118.700 -0.198 0.000 2.701 49 N HA 0.192 5.017 4.740 0.141 0.000 0.258 49 N C -1.493 174.040 175.510 0.038 0.000 1.262 49 N CA -1.123 51.925 53.050 -0.003 0.000 0.780 49 N CB 2.436 40.895 38.487 -0.047 0.000 1.380 49 N HN -0.350 7.681 8.380 -0.582 0.000 0.548 50 F N 3.154 123.145 119.950 0.067 0.000 2.375 50 F HA 0.148 4.860 4.527 0.100 -0.125 0.333 50 F C -0.722 175.117 175.800 0.065 0.000 1.104 50 F CA -0.411 57.658 58.000 0.115 0.000 1.149 50 F CB 1.740 40.863 39.000 0.205 0.000 1.190 50 F HN 0.107 8.782 8.300 0.625 0.000 0.533 51 E N -1.627 118.730 120.200 0.263 0.000 2.388 51 E HA 0.222 4.656 4.350 0.139 0.000 0.282 51 E C -2.316 174.357 176.600 0.122 0.000 1.026 51 E CA -1.107 55.381 56.400 0.146 0.000 0.820 51 E CB 3.008 32.762 29.700 0.089 0.000 1.226 51 E HN 0.037 8.578 8.360 0.302 0.000 0.432 52 V N 1.125 121.091 119.914 0.087 0.000 2.863 52 V HA 0.153 4.501 4.120 0.084 -0.177 0.307 52 V C -0.185 175.940 176.094 0.050 0.000 1.061 52 V CA -1.714 60.628 62.300 0.070 0.000 1.024 52 V CB 2.229 34.087 31.823 0.058 0.000 1.049 52 V HN 0.505 8.740 8.190 0.074 0.000 0.471 53 R N 5.674 126.200 120.500 0.044 0.000 2.363 53 R HA 0.293 4.650 4.340 0.028 0.000 0.297 53 R C -1.071 175.245 176.300 0.026 0.000 1.208 53 R CA -1.512 54.607 56.100 0.032 0.000 1.121 53 R CB 0.560 30.878 30.300 0.030 0.000 1.124 53 R HN 0.250 8.523 8.270 0.048 0.026 0.561 54 E N 5.184 125.398 120.200 0.023 0.000 2.299 54 E HA -0.096 4.398 4.350 0.019 -0.132 0.272 54 E C -0.782 175.827 176.600 0.015 0.000 1.043 54 E CA -0.559 55.852 56.400 0.018 0.000 0.895 54 E CB 0.198 29.908 29.700 0.016 0.000 1.011 54 E HN 0.332 8.706 8.360 0.023 0.000 0.432 55 R N 5.170 125.679 120.500 0.014 0.000 2.537 55 R HA -0.151 4.196 4.340 0.012 0.000 0.280 55 R C -0.056 176.250 176.300 0.010 0.000 1.058 55 R CA -0.119 55.988 56.100 0.012 0.000 1.057 55 R CB 0.556 30.863 30.300 0.012 0.000 0.973 55 R HN -0.087 8.160 8.270 0.015 0.032 0.438 56 A N 6.051 128.876 122.820 0.008 0.000 2.922 56 A HA 0.013 4.338 4.320 0.007 0.000 0.298 56 A C -0.970 176.617 177.584 0.006 0.000 1.588 56 A CA -1.020 51.022 52.037 0.007 0.000 1.288 56 A CB -0.824 18.180 19.000 0.006 0.000 1.130 56 A HN 0.375 8.530 8.150 0.009 0.000 0.557 57 A N 3.257 126.081 122.820 0.006 0.000 2.290 57 A HA -0.276 4.124 4.320 0.006 -0.076 0.313 57 A C -0.936 176.651 177.584 0.005 0.000 0.837 57 A CA 1.255 53.295 52.037 0.005 0.000 1.319 57 A CB 0.187 19.190 19.000 0.005 0.000 0.671 57 A HN -0.254 7.833 8.150 0.007 0.067 0.303 58 R N 2.390 122.893 120.500 0.005 0.000 2.846 58 R HA 0.286 4.628 4.340 0.004 0.000 0.263 58 R C -1.669 174.633 176.300 0.004 0.000 1.080 58 R CA -1.313 54.790 56.100 0.004 0.000 0.961 58 R CB 2.993 33.296 30.300 0.004 0.000 1.231 58 R HN -0.053 8.220 8.270 0.005 0.000 0.465 59 K N 0.208 120.610 120.400 0.003 0.000 2.616 59 K HA 0.146 4.468 4.320 0.003 0.000 0.241 59 K C -1.083 175.519 176.600 0.003 0.000 0.961 59 K CA -0.445 55.843 56.287 0.003 0.000 0.942 59 K CB 0.992 33.493 32.500 0.003 0.000 1.153 59 K HN 0.366 8.618 8.250 0.003 0.000 0.452 60 G N 3.811 112.613 108.800 0.003 0.000 2.825 60 G HA2 0.093 4.055 3.960 0.002 0.000 0.100 60 G HA3 0.093 4.055 3.960 0.003 0.000 0.100 60 G C -2.580 172.321 174.900 0.003 0.000 1.195 60 G CA 1.173 46.274 45.100 0.003 0.000 1.317 60 G HN -0.075 8.217 8.290 0.003 0.000 0.632 61 R N 0.839 121.341 120.500 0.003 0.000 2.548 61 R HA 0.446 4.939 4.340 0.003 -0.151 0.280 61 R C -1.512 174.790 176.300 0.003 0.000 1.061 61 R CA -0.496 55.605 56.100 0.003 0.000 0.915 61 R CB 3.154 33.455 30.300 0.003 0.000 1.210 61 R HN 0.068 8.340 8.270 0.003 0.000 0.442 62 N N 1.607 120.309 118.700 0.004 0.000 2.648 62 N HA -0.274 4.469 4.740 0.004 0.000 0.265 62 N C -2.001 173.511 175.510 0.004 0.000 1.100 62 N CA 0.646 53.699 53.050 0.004 0.000 0.715 62 N CB -1.283 37.206 38.487 0.003 0.000 0.881 62 N HN 0.297 8.679 8.380 0.004 0.000 0.548 63 P HA 0.095 4.518 4.420 0.005 0.000 0.204 63 P C -0.066 177.237 177.300 0.006 0.000 1.180 63 P CA 0.861 63.964 63.100 0.005 0.000 0.897 63 P CB 0.112 31.816 31.700 0.006 0.000 0.737 64 Q N -1.086 118.719 119.800 0.007 0.000 2.163 64 Q HA -0.036 4.309 4.340 0.008 0.000 0.198 64 Q C 1.152 177.156 176.000 0.007 0.000 0.954 64 Q CA 1.874 57.682 55.803 0.008 0.000 0.851 64 Q CB -0.118 28.626 28.738 0.010 0.000 0.928 64 Q HN 0.144 8.418 8.270 0.007 0.000 0.459 65 T N -4.301 110.258 114.554 0.007 0.000 2.990 65 T HA 0.135 4.489 4.350 0.007 0.000 0.250 65 T C 0.853 175.556 174.700 0.005 0.000 1.041 65 T CA 0.087 62.191 62.100 0.006 0.000 1.010 65 T CB 0.609 69.481 68.868 0.006 0.000 1.003 65 T HN -0.469 7.775 8.240 0.007 0.000 0.499 66 G N 2.433 111.235 108.800 0.004 0.000 2.160 66 G HA2 -0.292 3.670 3.960 0.003 0.000 0.244 66 G HA3 -0.292 3.670 3.960 0.004 0.000 0.244 66 G C -1.670 173.232 174.900 0.003 0.000 1.022 66 G CA -0.134 44.968 45.100 0.004 0.000 0.741 66 G HN 0.035 8.328 8.290 0.005 0.000 0.508 67 E N -1.549 118.653 120.200 0.004 0.000 2.393 67 E HA 0.269 4.621 4.350 0.003 0.000 0.273 67 E C -1.889 174.713 176.600 0.003 0.000 0.918 67 E CA -2.036 54.366 56.400 0.003 0.000 0.773 67 E CB 2.851 32.553 29.700 0.004 0.000 1.275 67 E HN -0.496 7.866 8.360 0.004 0.000 0.451 68 E N 3.583 123.785 120.200 0.003 0.000 2.105 68 E HA 0.138 4.612 4.350 0.003 -0.122 0.285 68 E C -0.515 176.087 176.600 0.003 0.000 1.055 68 E CA -0.125 56.277 56.400 0.003 0.000 0.843 68 E CB 0.333 30.034 29.700 0.002 0.000 1.067 68 E HN 0.292 8.654 8.360 0.003 0.000 0.398 69 M N 1.868 121.470 119.600 0.003 0.000 2.895 69 M HA 0.227 4.709 4.480 0.003 0.000 0.271 69 M C -2.211 174.091 176.300 0.004 0.000 1.174 69 M CA -0.893 54.409 55.300 0.004 0.000 0.816 69 M CB 2.315 34.918 32.600 0.004 0.000 1.647 69 M HN 0.251 8.543 8.290 0.003 0.000 0.506 70 E N 1.408 121.610 120.200 0.004 0.000 2.217 70 E HA -0.019 4.333 4.350 0.004 0.000 0.279 70 E C -0.495 176.108 176.600 0.005 0.000 1.068 70 E CA 0.471 56.873 56.400 0.004 0.000 0.882 70 E CB 0.250 29.953 29.700 0.004 0.000 1.039 70 E HN 0.133 8.496 8.360 0.004 0.000 0.418 71 I N 6.560 127.133 120.570 0.005 0.000 2.584 71 I HA -0.047 4.127 4.170 0.006 0.000 0.255 71 I C -1.700 174.420 176.117 0.006 0.000 1.145 71 I CA 1.401 62.705 61.300 0.006 0.000 1.462 71 I CB -1.116 36.887 38.000 0.005 0.000 1.102 71 I HN 0.106 8.319 8.210 0.004 0.000 0.433 72 P HA -0.270 4.153 4.420 0.006 0.000 0.228 72 P C -0.793 176.512 177.300 0.007 0.000 1.031 72 P CA 0.841 63.944 63.100 0.006 0.000 0.917 72 P CB -1.544 30.160 31.700 0.005 0.000 0.847 73 A N 3.297 126.121 122.820 0.008 0.000 2.596 73 A HA -0.355 4.184 4.320 0.010 -0.213 0.587 73 A C -1.053 176.537 177.584 0.011 0.000 1.658 73 A CA 0.930 52.972 52.037 0.009 0.000 1.880 73 A CB 0.355 19.361 19.000 0.010 0.000 2.368 73 A HN 0.286 8.440 8.150 0.007 0.000 0.550 74 S N 0.671 116.379 115.700 0.013 0.000 2.590 74 S HA 0.014 4.492 4.470 0.014 0.000 0.286 74 S C -1.797 172.814 174.600 0.018 0.000 1.147 74 S CA -0.805 57.404 58.200 0.015 0.000 0.963 74 S CB 2.937 66.145 63.200 0.014 0.000 1.124 74 S HN -0.270 8.142 8.310 0.013 -0.094 0.458 75 K N 3.554 123.966 120.400 0.021 0.000 2.322 75 K HA -0.078 4.317 4.320 0.026 -0.059 0.283 75 K C -1.010 175.610 176.600 0.032 0.000 1.042 75 K CA -0.798 55.505 56.287 0.027 0.000 0.958 75 K CB 0.573 33.090 32.500 0.027 0.000 0.984 75 K HN 0.181 8.442 8.250 0.019 0.000 0.473 76 V N 5.215 125.152 119.914 0.038 0.000 2.448 76 V HA 0.369 4.513 4.120 0.041 0.000 0.295 76 V C -2.142 173.990 176.094 0.063 0.000 1.025 76 V CA -3.662 58.664 62.300 0.044 0.000 0.859 76 V CB 2.600 34.444 31.823 0.035 0.000 0.988 76 V HN -0.104 8.045 8.190 0.036 0.062 0.431 77 P HA 0.170 4.668 4.420 0.130 0.000 0.282 77 P C -1.776 175.608 177.300 0.140 0.000 1.249 77 P CA -1.103 62.070 63.100 0.122 0.000 0.806 77 P CB 0.857 32.633 31.700 0.126 0.000 0.984 78 A N 2.313 125.248 122.820 0.192 0.000 2.587 78 A HA 0.257 4.663 4.320 0.144 0.000 0.293 78 A C -2.735 174.999 177.584 0.250 0.000 1.087 78 A CA -0.552 51.587 52.037 0.169 0.000 0.692 78 A CB 2.943 21.999 19.000 0.093 0.000 1.291 78 A HN -0.150 8.126 8.150 0.210 0.000 0.407 79 F N -0.247 119.663 119.950 -0.066 0.000 2.585 79 F HA 0.380 4.606 4.527 -0.502 0.000 0.319 79 F C -1.752 173.912 175.800 -0.226 0.000 1.165 79 F CA -0.873 56.918 58.000 -0.348 0.000 0.949 79 F CB 2.411 41.017 39.000 -0.656 0.000 1.218 79 F HN -0.052 8.301 8.300 0.089 0.000 0.453 80 K N 6.654 126.538 120.400 -0.859 0.000 2.144 80 K HA 0.355 4.370 4.320 -0.508 0.000 0.270 80 K C -1.492 174.308 176.600 -1.333 0.000 1.005 80 K CA -3.602 52.224 56.287 -0.768 0.000 0.932 80 K CB 0.188 32.431 32.500 -0.429 0.000 1.021 80 K HN -0.144 7.510 8.250 -0.837 0.095 0.462 81 P HA 0.257 4.257 4.420 -0.860 -0.096 0.249 81 P C -0.240 176.779 177.300 -0.468 0.000 1.593 81 P CA -0.495 62.208 63.100 -0.662 0.000 0.896 81 P CB -0.496 31.005 31.700 -0.332 0.000 1.581 82 G N -0.217 108.329 108.800 -0.423 0.000 2.320 82 G HA2 -0.506 3.340 3.960 -0.190 0.000 0.291 82 G HA3 -0.506 3.404 3.960 -0.163 -0.048 0.291 82 G C 0.565 175.374 174.900 -0.152 0.000 0.994 82 G CA 1.226 46.193 45.100 -0.221 0.000 0.760 82 G HN -0.220 7.615 8.290 -0.598 0.096 0.514 83 K N -3.437 116.864 120.400 -0.165 0.000 6.796 83 K HA -0.543 3.708 4.320 -0.115 0.000 0.469 83 K C 0.647 177.190 176.600 -0.096 0.000 0.368 83 K CA 2.643 58.862 56.287 -0.112 0.000 1.945 83 K CB -1.251 31.203 32.500 -0.076 0.000 0.693 83 K HN 0.162 8.179 8.250 -0.225 0.098 0.773 84 A N -1.022 121.747 122.820 -0.084 0.000 1.892 84 A HA -0.251 4.048 4.320 -0.035 0.000 0.218 84 A C 1.757 179.299 177.584 -0.069 0.000 1.188 84 A CA 2.836 54.840 52.037 -0.055 0.000 0.631 84 A CB -0.273 18.709 19.000 -0.030 0.000 0.822 84 A HN -0.331 7.602 8.150 -0.092 0.162 0.447 85 L N -0.933 120.204 121.223 -0.143 0.000 2.046 85 L HA -0.353 3.930 4.340 -0.094 0.000 0.208 85 L C 1.516 178.317 176.870 -0.114 0.000 1.077 85 L CA 3.090 57.828 54.840 -0.171 0.000 0.747 85 L CB -0.378 41.432 42.059 -0.415 0.000 0.896 85 L HN -0.150 7.963 8.230 -0.195 0.000 0.432 86 K N -2.268 118.059 120.400 -0.122 0.000 2.286 86 K HA -0.377 3.899 4.320 -0.073 0.000 0.203 86 K C 0.981 177.550 176.600 -0.052 0.000 1.045 86 K CA 3.032 59.270 56.287 -0.082 0.000 0.935 86 K CB -0.481 31.965 32.500 -0.091 0.000 0.737 86 K HN -0.608 7.549 8.250 -0.155 0.000 0.460 87 D N -2.362 118.010 120.400 -0.045 0.000 2.149 87 D HA -0.084 4.542 4.640 -0.024 0.000 0.206 87 D C 1.973 178.264 176.300 -0.015 0.000 0.967 87 D CA 2.634 56.618 54.000 -0.026 0.000 0.848 87 D CB 0.484 41.271 40.800 -0.022 0.000 0.998 87 D HN -0.880 7.303 8.370 -0.056 0.153 0.474 88 A N 0.878 123.691 122.820 -0.011 0.000 1.903 88 A HA -0.222 4.106 4.320 0.014 0.000 0.219 88 A C 1.700 179.288 177.584 0.005 0.000 1.191 88 A CA 2.855 54.896 52.037 0.006 0.000 0.638 88 A CB -0.188 18.825 19.000 0.020 0.000 0.823 88 A HN -0.393 7.670 8.150 -0.022 0.074 0.451 89 V N -3.521 116.389 119.914 -0.006 0.000 3.608 89 V HA -0.023 4.101 4.120 0.006 0.000 0.269 89 V C 0.214 176.304 176.094 -0.007 0.000 1.245 89 V CA -0.189 62.109 62.300 -0.003 0.000 1.138 89 V CB 0.487 32.303 31.823 -0.012 0.000 0.841 89 V HN -0.340 7.839 8.190 -0.019 0.000 0.451 90 K N 0.000 120.394 120.400 -0.010 0.000 2.780 90 K HA 0.000 4.312 4.320 -0.013 0.000 0.191 90 K CA 0.000 56.281 56.287 -0.011 0.000 0.838 90 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 90 K HN 0.000 8.191 8.250 -0.013 0.051 0.543