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 1pul_1_A DATA FIRST_RESID 18 DATA SEQUENCE NWDDADVKKR WDAFTKFGAA TATEMTGKNF DKWLKDAGVL DNKAITGTMT DATA SEQUENCE GIAFSKVTGP KKKATFDETK KVLAFVAEDR ARQSKKPIQD ELDAITEKLA DATA SEQUENCE KLE 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 18 N HA 0.000 4.885 4.740 0.242 0.000 0.220 18 N C 0.000 175.707 175.510 0.328 0.000 1.280 18 N CA 0.000 53.178 53.050 0.214 0.000 0.885 18 N CB 0.000 38.581 38.487 0.156 0.000 1.341 19 W N 4.383 125.744 121.300 0.101 0.000 2.605 19 W HA 0.174 5.023 4.660 0.065 -0.150 0.327 19 W C -1.333 175.208 176.519 0.035 0.000 1.332 19 W CA -3.553 53.840 57.345 0.079 0.000 1.403 19 W CB -1.465 28.070 29.460 0.125 0.000 1.452 19 W HN 0.054 8.613 8.180 0.632 0.000 0.503 20 D N 4.883 125.372 120.400 0.148 0.000 2.368 20 D HA -0.218 4.433 4.640 0.019 0.000 0.240 20 D C 0.523 176.763 176.300 -0.101 0.000 1.169 20 D CA 0.161 54.172 54.000 0.018 0.000 0.906 20 D CB 3.106 43.924 40.800 0.029 0.000 1.187 20 D HN -0.262 8.212 8.370 0.173 0.000 0.435 21 D N 2.719 123.043 120.400 -0.126 0.000 2.154 21 D HA -0.379 4.107 4.640 -0.257 0.000 0.190 21 D C 1.277 177.489 176.300 -0.147 0.000 1.003 21 D CA 3.709 57.606 54.000 -0.171 0.000 0.849 21 D CB 0.061 40.791 40.800 -0.117 0.000 0.942 21 D HN 0.428 8.747 8.370 -0.086 0.000 0.446 22 A N -3.033 119.738 122.820 -0.083 0.000 1.930 22 A HA -0.167 4.115 4.320 -0.064 0.000 0.215 22 A C 1.564 179.125 177.584 -0.039 0.000 1.176 22 A CA 2.784 54.788 52.037 -0.055 0.000 0.632 22 A CB -0.263 18.719 19.000 -0.029 0.000 0.819 22 A HN -0.335 8.065 8.150 -0.063 -0.288 0.445 23 D N -0.644 119.746 120.400 -0.018 0.000 2.149 23 D HA -0.280 4.382 4.640 0.037 0.000 0.198 23 D C 2.001 178.322 176.300 0.035 0.000 0.990 23 D CA 3.162 57.181 54.000 0.031 0.000 0.839 23 D CB 0.002 40.849 40.800 0.078 0.000 0.948 23 D HN -0.630 7.802 8.370 -0.021 -0.074 0.460 24 V N -0.062 119.816 119.914 -0.061 0.000 2.282 24 V HA -0.546 3.578 4.120 0.007 0.000 0.249 24 V C 1.993 177.995 176.094 -0.154 0.000 1.057 24 V CA 4.755 66.948 62.300 -0.179 0.000 1.032 24 V CB -0.355 31.136 31.823 -0.554 0.000 0.645 24 V HN 0.566 8.583 8.190 -0.115 0.103 0.447 25 K N -1.372 118.967 120.400 -0.101 0.000 2.057 25 K HA -0.260 4.107 4.320 0.079 0.000 0.206 25 K C 2.530 179.199 176.600 0.115 0.000 1.050 25 K CA 2.663 58.965 56.287 0.025 0.000 0.935 25 K CB -0.803 31.694 32.500 -0.005 0.000 0.715 25 K HN -0.729 7.362 8.250 -0.126 0.082 0.439 26 K N -0.528 119.914 120.400 0.069 0.000 2.009 26 K HA -0.283 4.073 4.320 0.059 0.000 0.210 26 K C 2.841 179.500 176.600 0.099 0.000 1.049 26 K CA 3.056 59.386 56.287 0.072 0.000 0.929 26 K CB -0.487 32.042 32.500 0.048 0.000 0.714 26 K HN -0.040 8.151 8.250 0.032 0.078 0.440 27 R N -1.773 118.807 120.500 0.133 0.000 2.092 27 R HA -0.296 4.025 4.340 -0.031 0.000 0.231 27 R C 2.878 179.329 176.300 0.251 0.000 1.119 27 R CA 3.092 59.263 56.100 0.119 0.000 0.970 27 R CB -0.043 30.373 30.300 0.194 0.000 0.864 27 R HN 0.243 8.486 8.270 0.133 0.107 0.440 28 W N -1.543 119.897 121.300 0.232 0.000 2.378 28 W HA -0.195 4.946 4.660 0.802 0.000 0.313 28 W C 2.392 179.135 176.519 0.374 0.000 1.197 28 W CA 1.911 59.575 57.345 0.531 0.000 1.304 28 W CB -0.391 29.424 29.460 0.590 0.000 1.148 28 W HN -0.386 8.129 8.180 0.558 0.000 0.494 29 D N -0.804 119.785 120.400 0.315 0.000 2.123 29 D HA -0.389 4.077 4.640 -0.289 0.000 0.196 29 D C 1.750 178.045 176.300 -0.010 0.000 0.992 29 D CA 3.328 57.318 54.000 -0.017 0.000 0.833 29 D CB -0.271 40.525 40.800 -0.007 0.000 0.954 29 D HN 0.330 8.806 8.370 0.364 0.113 0.455 30 A N -1.134 121.706 122.820 0.034 0.000 1.927 30 A HA -0.344 4.116 4.320 0.232 0.000 0.220 30 A C 2.098 179.759 177.584 0.128 0.000 1.185 30 A CA 2.992 55.086 52.037 0.095 0.000 0.639 30 A CB -0.885 18.081 19.000 -0.057 0.000 0.820 30 A HN -0.131 8.048 8.150 0.047 0.000 0.451 31 F N -4.321 115.735 119.950 0.177 0.000 2.126 31 F HA -0.361 4.255 4.527 0.148 0.000 0.299 31 F C 2.662 178.515 175.800 0.089 0.000 1.096 31 F CA 3.249 61.336 58.000 0.144 0.000 1.255 31 F CB -0.718 38.378 39.000 0.160 0.000 0.997 31 F HN -0.490 7.766 8.300 -0.047 0.016 0.479 32 T N -0.334 114.311 114.554 0.153 0.000 2.809 32 T HA -0.203 4.192 4.350 0.075 0.000 0.260 32 T C 0.762 175.442 174.700 -0.032 0.000 1.039 32 T CA 3.050 65.154 62.100 0.006 0.000 1.141 32 T CB 0.044 68.782 68.868 -0.216 0.000 0.869 32 T HN -0.363 7.820 8.240 0.086 0.108 0.437 33 K N 0.198 120.538 120.400 -0.100 0.000 2.009 33 K HA -0.312 3.877 4.320 -0.219 0.000 0.210 33 K C 1.875 178.312 176.600 -0.273 0.000 1.049 33 K CA 2.842 58.977 56.287 -0.252 0.000 0.929 33 K CB 0.095 32.335 32.500 -0.433 0.000 0.714 33 K HN -0.451 7.746 8.250 -0.088 0.000 0.440 34 F N -4.603 115.339 119.950 -0.013 0.000 2.270 34 F HA -0.055 4.468 4.527 -0.007 0.000 0.295 34 F C 0.841 176.654 175.800 0.021 0.000 1.087 34 F CA 0.813 58.812 58.000 -0.002 0.000 1.365 34 F CB 0.850 39.843 39.000 -0.011 0.000 1.056 34 F HN -0.359 8.018 8.300 0.129 0.000 0.506 35 G N -1.141 107.792 108.800 0.220 0.000 2.370 35 G HA2 -0.303 3.834 3.960 0.152 0.000 0.268 35 G HA3 -0.303 3.729 3.960 0.121 0.000 0.268 35 G C -0.595 174.415 174.900 0.184 0.000 1.122 35 G CA -0.234 44.965 45.100 0.165 0.000 0.963 35 G HN -0.506 7.830 8.290 0.228 0.092 0.500 36 A N 0.511 123.485 122.820 0.257 0.000 3.063 36 A HA 0.194 4.606 4.320 0.152 0.000 0.263 36 A C -0.456 177.254 177.584 0.210 0.000 1.736 36 A CA -1.362 50.814 52.037 0.233 0.000 1.408 36 A CB -1.149 18.005 19.000 0.256 0.000 1.108 36 A HN -0.265 8.080 8.150 0.325 0.000 0.621 37 A N 2.776 125.665 122.820 0.115 0.000 1.831 37 A HA 0.202 4.724 4.320 0.030 -0.184 0.213 37 A C 1.158 178.768 177.584 0.043 0.000 1.223 37 A CA 1.710 53.779 52.037 0.053 0.000 0.604 37 A CB 0.395 19.413 19.000 0.029 0.000 0.878 37 A HN -0.146 8.000 8.150 0.106 0.067 0.450 38 T N -0.652 113.925 114.554 0.039 0.000 3.400 38 T HA 0.052 4.558 4.350 0.026 -0.140 0.362 38 T C -1.385 173.333 174.700 0.030 0.000 1.823 38 T CA 0.653 62.769 62.100 0.028 0.000 1.374 38 T CB -1.196 67.682 68.868 0.016 0.000 1.130 38 T HN 0.023 8.287 8.240 0.041 0.000 0.744 39 A N 5.347 128.191 122.820 0.040 0.000 2.686 39 A HA 0.108 4.428 4.320 -0.000 0.000 0.299 39 A C -1.668 175.929 177.584 0.021 0.000 1.151 39 A CA 0.360 52.406 52.037 0.015 0.000 0.851 39 A CB 0.714 19.714 19.000 0.000 0.000 1.448 39 A HN -0.371 7.767 8.150 0.060 0.048 0.404 40 T N -1.460 113.102 114.554 0.013 0.000 3.730 40 T HA -0.302 4.058 4.350 0.017 0.000 0.391 40 T C -1.446 173.299 174.700 0.075 0.000 0.763 40 T CA 0.834 62.950 62.100 0.027 0.000 2.052 40 T CB -0.319 68.551 68.868 0.003 0.000 1.751 40 T HN -0.174 8.067 8.240 0.002 0.000 0.772 41 E N -1.845 118.387 120.200 0.054 0.000 2.313 41 E HA -0.042 4.353 4.350 0.075 0.000 0.272 41 E C -1.174 175.452 176.600 0.044 0.000 1.038 41 E CA -0.682 55.748 56.400 0.051 0.000 0.863 41 E CB 1.111 30.824 29.700 0.022 0.000 1.060 41 E HN -0.264 8.117 8.360 0.035 0.000 0.402 42 M N 2.637 122.261 119.600 0.040 0.000 2.134 42 M HA 0.112 4.624 4.480 0.053 0.000 0.310 42 M C -0.912 175.413 176.300 0.043 0.000 0.966 42 M CA -1.341 53.994 55.300 0.057 0.000 0.922 42 M CB 2.684 35.345 32.600 0.101 0.000 1.537 42 M HN 0.005 8.306 8.290 0.019 0.000 0.424 43 T N 2.970 117.546 114.554 0.037 0.000 2.908 43 T HA -0.178 4.380 4.350 -0.002 -0.209 0.325 43 T C 1.804 176.528 174.700 0.040 0.000 1.092 43 T CA 1.482 63.594 62.100 0.019 0.000 1.125 43 T CB 0.809 69.685 68.868 0.012 0.000 1.016 43 T HN 0.115 8.377 8.240 0.038 0.000 0.550 44 G N 2.250 111.048 108.800 -0.003 0.000 2.469 44 G HA2 -0.478 3.502 3.960 0.034 0.000 0.220 44 G HA3 -0.478 3.468 3.960 -0.091 -0.040 0.220 44 G C 0.663 175.554 174.900 -0.015 0.000 1.136 44 G CA 2.242 47.330 45.100 -0.020 0.000 0.759 44 G HN 0.836 9.111 8.290 -0.025 0.000 0.562 45 K N 0.611 120.999 120.400 -0.020 0.000 2.103 45 K HA -0.333 3.957 4.320 -0.050 0.000 0.207 45 K C 2.000 178.624 176.600 0.040 0.000 1.048 45 K CA 3.156 59.435 56.287 -0.014 0.000 0.930 45 K CB -0.159 32.334 32.500 -0.011 0.000 0.716 45 K HN 0.270 8.495 8.250 -0.022 0.012 0.444 46 N N -0.864 117.884 118.700 0.080 0.000 2.250 46 N HA -0.177 4.615 4.740 0.088 0.000 0.181 46 N C 1.875 177.500 175.510 0.193 0.000 1.017 46 N CA 2.575 55.693 53.050 0.114 0.000 0.866 46 N CB -0.269 38.280 38.487 0.103 0.000 0.985 46 N HN -0.294 7.987 8.380 0.071 0.141 0.429 47 F N 2.030 122.024 119.950 0.074 0.000 2.163 47 F HA -0.290 4.347 4.527 0.185 0.000 0.297 47 F C 0.867 176.809 175.800 0.236 0.000 1.094 47 F CA 3.214 61.308 58.000 0.157 0.000 1.290 47 F CB 0.445 39.518 39.000 0.122 0.000 1.017 47 F HN 0.231 8.710 8.300 0.298 0.000 0.483 48 D N -0.998 119.517 120.400 0.191 0.000 2.218 48 D HA -0.355 4.401 4.640 0.194 0.000 0.204 48 D C 2.243 178.573 176.300 0.049 0.000 0.976 48 D CA 3.702 57.750 54.000 0.081 0.000 0.853 48 D CB 0.020 40.771 40.800 -0.081 0.000 0.939 48 D HN 0.417 8.787 8.370 0.190 0.113 0.481 49 K N -0.031 120.404 120.400 0.059 0.000 2.031 49 K HA -0.235 4.091 4.320 0.012 0.000 0.205 49 K C 1.873 178.493 176.600 0.033 0.000 1.049 49 K CA 3.098 59.410 56.287 0.041 0.000 0.939 49 K CB -0.010 32.526 32.500 0.060 0.000 0.717 49 K HN -0.637 7.511 8.250 0.088 0.155 0.438 50 W N 0.242 121.458 121.300 -0.140 0.000 2.325 50 W HA -0.332 4.225 4.660 -0.171 0.000 0.299 50 W C 2.012 178.395 176.519 -0.226 0.000 1.215 50 W CA 3.087 60.304 57.345 -0.213 0.000 1.244 50 W CB 0.106 29.381 29.460 -0.308 0.000 1.140 50 W HN -0.111 8.124 8.180 0.205 0.067 0.523 51 L N -2.107 118.997 121.223 -0.199 0.000 2.068 51 L HA -0.252 3.862 4.340 -0.377 0.000 0.204 51 L C 2.603 179.370 176.870 -0.172 0.000 1.076 51 L CA 2.554 57.262 54.840 -0.219 0.000 0.753 51 L CB -0.802 41.247 42.059 -0.017 0.000 0.910 51 L HN -0.526 7.540 8.230 -0.057 0.130 0.439 52 K N -0.451 119.896 120.400 -0.089 0.000 2.155 52 K HA -0.186 4.373 4.320 -0.053 -0.271 0.203 52 K C 2.464 179.000 176.600 -0.107 0.000 1.052 52 K CA 2.880 59.127 56.287 -0.067 0.000 0.948 52 K CB -0.045 32.439 32.500 -0.025 0.000 0.728 52 K HN 0.003 8.223 8.250 -0.049 0.000 0.448 53 D N -1.716 118.599 120.400 -0.142 0.000 2.234 53 D HA -0.110 4.466 4.640 -0.107 0.000 0.205 53 D C 0.989 177.154 176.300 -0.224 0.000 0.962 53 D CA 2.029 55.939 54.000 -0.151 0.000 0.855 53 D CB 0.073 40.797 40.800 -0.126 0.000 0.951 53 D HN -0.109 8.176 8.370 -0.142 0.000 0.500 54 A N -2.477 120.136 122.820 -0.345 0.000 1.968 54 A HA -0.134 3.943 4.320 -0.405 0.000 0.217 54 A C 0.642 178.087 177.584 -0.232 0.000 1.169 54 A CA 0.954 52.750 52.037 -0.402 0.000 0.638 54 A CB 0.648 19.262 19.000 -0.644 0.000 0.812 54 A HN -0.563 7.246 8.150 -0.377 0.114 0.446 55 G N -2.974 105.721 108.800 -0.174 0.000 2.176 55 G HA2 -0.190 3.720 3.960 -0.083 0.000 0.232 55 G HA3 -0.190 3.714 3.960 -0.094 0.000 0.232 55 G C 0.285 175.136 174.900 -0.082 0.000 0.986 55 G CA 0.308 45.346 45.100 -0.105 0.000 0.643 55 G HN -0.592 7.468 8.290 -0.186 0.119 0.522 56 V N -0.241 119.611 119.914 -0.103 0.000 2.331 56 V HA -0.167 3.930 4.120 -0.039 0.000 0.242 56 V C -1.077 175.000 176.094 -0.030 0.000 1.034 56 V CA 2.327 64.591 62.300 -0.059 0.000 1.027 56 V CB 0.777 32.562 31.823 -0.063 0.000 0.667 56 V HN -0.581 7.457 8.190 -0.158 0.057 0.457 57 L N -1.617 119.586 121.223 -0.033 0.000 2.321 57 L HA 0.242 4.594 4.340 0.020 0.000 0.272 57 L C -1.430 175.445 176.870 0.010 0.000 1.050 57 L CA -1.432 53.416 54.840 0.013 0.000 0.893 57 L CB -0.296 41.800 42.059 0.060 0.000 1.272 57 L HN -0.779 7.409 8.230 -0.071 0.000 0.435 58 D N 5.461 125.865 120.400 0.005 0.000 2.194 58 D HA -0.127 4.505 4.640 -0.013 0.000 0.204 58 D C -0.144 176.166 176.300 0.017 0.000 0.964 58 D CA 1.112 55.112 54.000 0.000 0.000 0.846 58 D CB 0.168 40.965 40.800 -0.005 0.000 0.962 58 D HN 0.069 8.443 8.370 0.006 0.000 0.490 59 N N -1.783 116.937 118.700 0.033 0.000 2.741 59 N HA -0.324 4.447 4.740 0.052 0.000 0.250 59 N C -1.328 174.196 175.510 0.024 0.000 1.115 59 N CA 1.593 54.669 53.050 0.042 0.000 0.724 59 N CB -0.653 37.867 38.487 0.055 0.000 1.090 59 N HN 0.133 8.534 8.380 0.035 0.000 0.558 60 K N -3.608 116.802 120.400 0.016 0.000 2.412 60 K HA 0.136 4.461 4.320 0.009 0.000 0.201 60 K C -0.740 175.865 176.600 0.009 0.000 1.275 60 K CA 0.973 57.266 56.287 0.009 0.000 0.910 60 K CB 2.276 34.778 32.500 0.003 0.000 1.346 60 K HN -0.120 8.536 8.250 0.016 -0.396 0.490 61 A N -1.812 121.013 122.820 0.009 0.000 2.312 61 A HA 0.268 4.592 4.320 0.007 0.000 0.215 61 A C 0.109 177.699 177.584 0.011 0.000 1.256 61 A CA -0.196 51.846 52.037 0.008 0.000 0.966 61 A CB 2.069 21.072 19.000 0.004 0.000 1.053 61 A HN 0.254 8.889 8.150 0.008 -0.480 0.510 62 I N -0.446 120.133 120.570 0.014 0.000 3.112 62 I HA -0.207 3.972 4.170 0.015 0.000 0.284 62 I C -0.022 176.107 176.117 0.020 0.000 1.227 62 I CA 0.427 61.738 61.300 0.018 0.000 1.369 62 I CB 1.150 39.164 38.000 0.024 0.000 1.376 62 I HN -0.207 8.399 8.210 0.014 -0.387 0.608 63 T N -0.452 114.113 114.554 0.019 0.000 2.898 63 T HA 0.065 4.424 4.350 0.014 0.000 0.301 63 T C 1.199 175.913 174.700 0.023 0.000 1.049 63 T CA -0.226 61.883 62.100 0.016 0.000 1.095 63 T CB 1.715 70.589 68.868 0.009 0.000 0.976 63 T HN -0.172 8.079 8.240 0.018 0.000 0.539 64 G N 1.902 110.715 108.800 0.021 0.000 2.603 64 G HA2 -0.057 3.932 3.960 0.048 0.000 0.214 64 G HA3 -0.057 3.919 3.960 0.027 0.000 0.214 64 G C 1.332 176.242 174.900 0.016 0.000 1.140 64 G CA 1.385 46.503 45.100 0.029 0.000 0.800 64 G HN 0.580 8.879 8.290 0.015 0.000 0.533 65 T N 4.257 118.810 114.554 -0.001 0.000 2.643 65 T HA -0.375 3.962 4.350 -0.022 0.000 0.264 65 T C 1.778 176.449 174.700 -0.049 0.000 1.045 65 T CA 4.094 66.180 62.100 -0.022 0.000 1.155 65 T CB 0.019 68.873 68.868 -0.023 0.000 0.863 65 T HN -0.191 8.019 8.240 0.002 0.032 0.420 66 M N -0.905 118.669 119.600 -0.043 0.000 2.099 66 M HA -0.215 4.189 4.480 -0.127 0.000 0.262 66 M C 1.923 178.169 176.300 -0.090 0.000 1.067 66 M CA 2.945 58.202 55.300 -0.072 0.000 1.124 66 M CB -0.563 32.027 32.600 -0.018 0.000 1.353 66 M HN -0.523 7.754 8.290 -0.021 0.000 0.410 67 T N -1.704 112.830 114.554 -0.034 0.000 2.701 67 T HA -0.320 3.953 4.350 -0.129 0.000 0.263 67 T C 2.009 176.723 174.700 0.024 0.000 1.040 67 T CA 4.408 66.492 62.100 -0.027 0.000 1.147 67 T CB -0.649 68.274 68.868 0.092 0.000 0.865 67 T HN -0.581 7.656 8.240 -0.005 0.000 0.426 68 G N 1.154 110.010 108.800 0.093 0.000 2.421 68 G HA2 -0.238 3.907 3.960 0.308 0.000 0.216 68 G HA3 -0.238 3.836 3.960 0.099 -0.054 0.216 68 G C 1.186 176.130 174.900 0.073 0.000 1.171 68 G CA 1.855 47.045 45.100 0.150 0.000 0.775 68 G HN -0.194 8.025 8.290 0.060 0.107 0.543 69 I N 1.832 122.377 120.570 -0.042 0.000 2.394 69 I HA -0.475 3.657 4.170 -0.062 0.000 0.251 69 I C 1.586 177.588 176.117 -0.191 0.000 1.136 69 I CA 2.890 64.122 61.300 -0.114 0.000 1.425 69 I CB -0.230 37.665 38.000 -0.174 0.000 1.079 69 I HN -0.611 7.567 8.210 -0.054 0.000 0.425 70 A N 0.802 123.467 122.820 -0.258 0.000 1.851 70 A HA -0.326 3.755 4.320 -0.398 0.000 0.216 70 A C 1.888 179.380 177.584 -0.152 0.000 1.195 70 A CA 3.324 55.190 52.037 -0.286 0.000 0.622 70 A CB -1.080 17.742 19.000 -0.297 0.000 0.831 70 A HN -0.362 7.554 8.150 -0.227 0.097 0.444 71 F N -2.908 117.063 119.950 0.035 0.000 2.126 71 F HA -0.334 4.217 4.527 0.039 0.000 0.299 71 F C 2.226 178.019 175.800 -0.012 0.000 1.096 71 F CA 3.266 61.284 58.000 0.030 0.000 1.255 71 F CB -0.809 38.221 39.000 0.049 0.000 0.997 71 F HN -0.450 7.699 8.300 -0.252 0.000 0.479 72 S N -1.537 114.255 115.700 0.153 0.000 2.419 72 S HA -0.290 4.224 4.470 0.073 0.000 0.235 72 S C 2.095 176.706 174.600 0.019 0.000 1.019 72 S CA 2.786 61.025 58.200 0.064 0.000 0.982 72 S CB -0.344 62.874 63.200 0.029 0.000 0.789 72 S HN -0.126 8.279 8.310 0.157 0.000 0.490 73 K N 0.527 120.924 120.400 -0.006 0.000 2.141 73 K HA -0.020 4.292 4.320 -0.014 0.000 0.202 73 K C 1.924 178.533 176.600 0.015 0.000 1.045 73 K CA 1.336 57.615 56.287 -0.013 0.000 0.971 73 K CB 0.173 32.637 32.500 -0.059 0.000 0.795 73 K HN -0.517 7.565 8.250 -0.017 0.158 0.459 74 V N -4.203 115.728 119.914 0.027 0.000 2.244 74 V HA -0.246 3.872 4.120 -0.003 0.000 0.244 74 V C 1.064 177.131 176.094 -0.045 0.000 1.042 74 V CA 2.724 65.021 62.300 -0.006 0.000 1.006 74 V CB 0.096 31.905 31.823 -0.023 0.000 0.641 74 V HN 0.158 8.367 8.190 0.032 0.000 0.446 75 T N -3.816 110.723 114.554 -0.024 0.000 2.866 75 T HA -0.068 4.225 4.350 -0.095 0.000 0.250 75 T C 1.514 176.199 174.700 -0.025 0.000 1.033 75 T CA 1.049 63.118 62.100 -0.051 0.000 1.145 75 T CB 2.140 70.978 68.868 -0.050 0.000 0.866 75 T HN -0.443 7.816 8.240 0.031 0.000 0.434 76 G N 2.855 111.658 108.800 0.005 0.000 4.794 76 G HA2 -0.235 3.868 3.960 0.008 0.000 0.275 76 G HA3 -0.235 3.720 3.960 -0.008 0.000 0.275 76 G C -1.937 172.962 174.900 -0.000 0.000 1.648 76 G CA -0.168 44.932 45.100 0.001 0.000 1.154 76 G HN -0.395 7.915 8.290 0.032 0.000 0.680 77 P HA 0.323 4.735 4.420 -0.013 0.000 0.296 77 P C -0.091 177.195 177.300 -0.024 0.000 1.295 77 P CA -0.946 62.144 63.100 -0.017 0.000 0.754 77 P CB 0.241 31.928 31.700 -0.020 0.000 1.311 78 K N -2.139 118.243 120.400 -0.030 0.000 2.361 78 K HA -0.075 4.214 4.320 -0.051 0.000 0.194 78 K C 1.951 178.526 176.600 -0.042 0.000 1.032 78 K CA 1.920 58.183 56.287 -0.041 0.000 1.048 78 K CB -0.021 32.456 32.500 -0.038 0.000 0.842 78 K HN 0.199 8.434 8.250 -0.026 0.000 0.526 79 K N -2.396 117.982 120.400 -0.038 0.000 1.968 79 K HA -0.322 3.981 4.320 -0.027 0.000 0.215 79 K C 0.222 176.789 176.600 -0.056 0.000 1.040 79 K CA 3.331 59.596 56.287 -0.037 0.000 0.959 79 K CB 0.294 32.775 32.500 -0.031 0.000 0.740 79 K HN 0.095 8.277 8.250 -0.035 0.047 0.443 80 K N -5.443 114.908 120.400 -0.083 0.000 3.417 80 K HA -0.028 4.178 4.320 -0.190 0.000 0.375 80 K C -2.333 174.168 176.600 -0.164 0.000 1.013 80 K CA -0.313 55.886 56.287 -0.146 0.000 0.769 80 K CB 1.297 33.721 32.500 -0.126 0.000 1.443 80 K HN -0.584 7.623 8.250 -0.071 0.000 0.474 81 A N -2.051 120.627 122.820 -0.238 0.000 2.686 81 A HA 0.352 4.588 4.320 -0.140 0.000 0.178 81 A C -2.510 174.924 177.584 -0.250 0.000 1.076 81 A CA -0.113 51.796 52.037 -0.213 0.000 1.681 81 A CB 1.372 20.233 19.000 -0.231 0.000 2.250 81 A HN 0.293 8.255 8.150 -0.312 0.000 0.846 82 T N -2.522 111.837 114.554 -0.325 0.000 2.661 82 T HA 0.136 4.117 4.350 -0.615 0.000 0.305 82 T C -0.075 174.387 174.700 -0.396 0.000 1.535 82 T CA -1.048 60.835 62.100 -0.363 0.000 1.000 82 T CB 1.510 70.334 68.868 -0.074 0.000 1.811 82 T HN -0.523 7.579 8.240 -0.323 -0.055 0.471 83 F N 4.277 124.017 119.950 -0.350 0.000 2.032 83 F HA -0.453 3.798 4.527 -0.461 0.000 0.297 83 F C 0.510 176.096 175.800 -0.356 0.000 1.125 83 F CA 4.769 62.581 58.000 -0.313 0.000 1.202 83 F CB 0.175 39.148 39.000 -0.045 0.000 0.958 83 F HN 0.487 8.858 8.300 0.119 0.000 0.491 84 D N -2.206 118.075 120.400 -0.198 0.000 2.092 84 D HA -0.417 3.936 4.640 -0.479 0.000 0.193 84 D C 2.129 178.219 176.300 -0.350 0.000 0.994 84 D CA 3.874 57.702 54.000 -0.287 0.000 0.828 84 D CB -0.654 40.123 40.800 -0.039 0.000 0.963 84 D HN 0.571 9.002 8.370 0.101 0.000 0.450 85 E N -0.957 119.085 120.200 -0.264 0.000 2.118 85 E HA -0.317 3.937 4.350 -0.160 0.000 0.195 85 E C 2.392 178.800 176.600 -0.320 0.000 0.992 85 E CA 3.574 59.832 56.400 -0.237 0.000 0.804 85 E CB -0.812 28.763 29.700 -0.209 0.000 0.741 85 E HN 0.240 8.476 8.360 -0.205 0.000 0.458 86 T N 1.268 115.538 114.554 -0.473 0.000 2.777 86 T HA -0.290 3.849 4.350 -0.350 0.000 0.266 86 T C 1.766 176.203 174.700 -0.438 0.000 1.040 86 T CA 4.325 66.146 62.100 -0.464 0.000 1.141 86 T CB -0.220 68.278 68.868 -0.616 0.000 0.868 86 T HN 0.162 7.986 8.240 -0.518 0.106 0.444 87 K N 0.742 120.687 120.400 -0.757 0.000 2.217 87 K HA -0.235 3.753 4.320 -0.552 0.000 0.202 87 K C 2.304 178.684 176.600 -0.367 0.000 1.051 87 K CA 2.979 58.862 56.287 -0.673 0.000 0.952 87 K CB -0.512 31.416 32.500 -0.952 0.000 0.736 87 K HN 0.133 7.828 8.250 -0.925 0.000 0.453 88 K N 0.391 120.576 120.400 -0.358 0.000 1.985 88 K HA -0.331 3.668 4.320 -0.536 0.000 0.210 88 K C 2.140 178.530 176.600 -0.350 0.000 1.047 88 K CA 3.540 59.594 56.287 -0.388 0.000 0.932 88 K CB -0.053 32.343 32.500 -0.173 0.000 0.716 88 K HN -0.126 7.794 8.250 -0.380 0.102 0.439 89 V N 0.641 120.525 119.914 -0.051 0.000 2.343 89 V HA -0.448 3.875 4.120 0.338 0.000 0.247 89 V C 1.105 177.248 176.094 0.083 0.000 1.051 89 V CA 3.451 65.816 62.300 0.109 0.000 1.036 89 V CB 0.048 31.918 31.823 0.079 0.000 0.654 89 V HN -0.455 7.683 8.190 -0.085 0.000 0.451 90 L N -1.989 119.293 121.223 0.098 0.000 2.083 90 L HA -0.422 4.028 4.340 0.183 0.000 0.209 90 L C 1.902 178.816 176.870 0.073 0.000 1.083 90 L CA 3.220 58.156 54.840 0.160 0.000 0.752 90 L CB -1.110 41.133 42.059 0.307 0.000 0.899 90 L HN -0.348 7.925 8.230 0.072 0.000 0.433 91 A N -0.339 122.443 122.820 -0.063 0.000 1.898 91 A HA -0.271 4.028 4.320 -0.035 0.000 0.216 91 A C 1.886 179.406 177.584 -0.108 0.000 1.181 91 A CA 2.947 54.901 52.037 -0.137 0.000 0.620 91 A CB -0.780 18.037 19.000 -0.306 0.000 0.819 91 A HN -0.395 7.579 8.150 -0.131 0.098 0.442 92 F N -1.418 118.523 119.950 -0.016 0.000 2.102 92 F HA -0.282 4.230 4.527 -0.025 0.000 0.298 92 F C 2.449 178.228 175.800 -0.035 0.000 1.105 92 F CA 2.268 60.246 58.000 -0.037 0.000 1.239 92 F CB -0.760 38.196 39.000 -0.074 0.000 0.991 92 F HN -0.065 7.982 8.300 -0.301 0.072 0.474 93 V N -1.335 118.666 119.914 0.145 0.000 2.343 93 V HA -0.552 3.601 4.120 0.056 0.000 0.247 93 V C 1.915 178.047 176.094 0.063 0.000 1.051 93 V CA 3.681 66.023 62.300 0.070 0.000 1.036 93 V CB -1.036 30.810 31.823 0.039 0.000 0.654 93 V HN 0.255 8.528 8.190 0.139 0.000 0.451 94 A N -1.230 121.629 122.820 0.066 0.000 1.902 94 A HA -0.369 3.979 4.320 0.047 0.000 0.217 94 A C 1.278 178.892 177.584 0.049 0.000 1.181 94 A CA 3.159 55.228 52.037 0.054 0.000 0.623 94 A CB -0.701 18.335 19.000 0.059 0.000 0.818 94 A HN -0.395 7.798 8.150 0.071 0.000 0.443 95 E N -1.201 119.035 120.200 0.059 0.000 2.110 95 E HA -0.419 3.958 4.350 0.045 0.000 0.193 95 E C 1.881 178.517 176.600 0.061 0.000 0.988 95 E CA 2.865 59.302 56.400 0.062 0.000 0.804 95 E CB -0.139 29.614 29.700 0.088 0.000 0.745 95 E HN 0.109 8.401 8.360 0.065 0.107 0.458 96 D N -0.324 120.116 120.400 0.067 0.000 2.230 96 D HA -0.365 4.304 4.640 0.049 0.000 0.189 96 D C 1.934 178.254 176.300 0.033 0.000 1.006 96 D CA 3.622 57.650 54.000 0.047 0.000 0.853 96 D CB 0.076 40.900 40.800 0.039 0.000 0.959 96 D HN -0.184 8.124 8.370 0.081 0.110 0.449 97 R N -2.317 118.200 120.500 0.028 0.000 2.206 97 R HA -0.073 4.278 4.340 0.019 0.000 0.198 97 R C 1.855 178.167 176.300 0.020 0.000 0.986 97 R CA 1.896 58.009 56.100 0.021 0.000 1.029 97 R CB 0.338 30.648 30.300 0.016 0.000 0.966 97 R HN -0.309 7.979 8.270 0.031 0.000 0.487 98 A N 0.466 123.300 122.820 0.024 0.000 1.902 98 A HA -0.296 4.035 4.320 0.017 0.000 0.217 98 A C 1.613 179.209 177.584 0.021 0.000 1.181 98 A CA 3.368 55.417 52.037 0.021 0.000 0.623 98 A CB -0.602 18.412 19.000 0.023 0.000 0.818 98 A HN -0.363 7.804 8.150 0.028 0.000 0.443 99 R N -2.124 118.391 120.500 0.026 0.000 2.148 99 R HA -0.207 4.247 4.340 0.022 -0.101 0.223 99 R C 2.591 178.903 176.300 0.021 0.000 1.088 99 R CA 2.682 58.797 56.100 0.025 0.000 0.985 99 R CB -0.233 30.088 30.300 0.034 0.000 0.880 99 R HN 0.239 8.414 8.270 0.031 0.113 0.451 100 Q N -1.305 118.507 119.800 0.020 0.000 2.050 100 Q HA -0.213 4.137 4.340 0.015 0.000 0.202 100 Q C 1.367 177.374 176.000 0.012 0.000 0.980 100 Q CA 2.679 58.491 55.803 0.015 0.000 0.840 100 Q CB 0.076 28.823 28.738 0.014 0.000 0.898 100 Q HN 0.061 8.219 8.270 0.021 0.124 0.424 101 S N -2.150 113.557 115.700 0.012 0.000 2.438 101 S HA 0.050 4.525 4.470 0.009 0.000 0.220 101 S C 1.066 175.671 174.600 0.009 0.000 1.045 101 S CA 1.826 60.032 58.200 0.009 0.000 0.940 101 S CB 0.424 63.629 63.200 0.008 0.000 0.863 101 S HN -0.589 7.729 8.310 0.013 0.000 0.539 102 K N -0.328 120.078 120.400 0.010 0.000 2.141 102 K HA -0.012 4.312 4.320 0.008 0.000 0.202 102 K C 0.357 176.963 176.600 0.010 0.000 1.045 102 K CA 1.194 57.486 56.287 0.009 0.000 0.971 102 K CB 1.329 33.835 32.500 0.009 0.000 0.795 102 K HN -0.477 7.780 8.250 0.012 0.000 0.459 103 K N -7.090 113.318 120.400 0.013 0.000 3.364 103 K HA -0.248 4.147 4.320 0.018 -0.064 0.444 103 K C -2.713 173.896 176.600 0.016 0.000 0.351 103 K CA 1.643 57.939 56.287 0.015 0.000 1.959 103 K CB -2.655 29.853 32.500 0.013 0.000 0.547 103 K HN 0.235 8.371 8.250 0.014 0.123 0.423 104 P HA 0.015 4.441 4.420 0.011 0.000 0.266 104 P C -0.224 177.084 177.300 0.013 0.000 1.215 104 P CA -0.034 63.072 63.100 0.011 0.000 0.763 104 P CB 0.001 31.706 31.700 0.008 0.000 0.806 105 I N 6.809 127.387 120.570 0.013 0.000 2.286 105 I HA -0.369 3.813 4.170 0.020 0.000 0.245 105 I C 0.973 177.099 176.117 0.015 0.000 1.104 105 I CA 2.830 64.139 61.300 0.015 0.000 1.397 105 I CB 0.043 38.048 38.000 0.008 0.000 1.072 105 I HN 0.341 8.558 8.210 0.011 0.000 0.417 106 Q N 0.015 119.822 119.800 0.011 0.000 2.197 106 Q HA -0.343 4.006 4.340 0.016 0.000 0.207 106 Q C 1.465 177.469 176.000 0.007 0.000 0.984 106 Q CA 3.304 59.113 55.803 0.010 0.000 0.869 106 Q CB -1.117 27.624 28.738 0.006 0.000 0.906 106 Q HN 0.273 8.548 8.270 0.008 0.000 0.426 107 D N -2.882 117.522 120.400 0.007 0.000 2.104 107 D HA -0.350 4.290 4.640 -0.000 0.000 0.194 107 D C 1.960 178.266 176.300 0.009 0.000 0.994 107 D CA 3.944 57.947 54.000 0.005 0.000 0.830 107 D CB -0.189 40.615 40.800 0.006 0.000 0.959 107 D HN -0.118 8.231 8.370 0.008 0.026 0.452 108 E N -0.515 119.695 120.200 0.017 0.000 2.158 108 E HA -0.164 4.197 4.350 0.019 0.000 0.191 108 E C 1.975 178.596 176.600 0.035 0.000 0.982 108 E CA 1.968 58.383 56.400 0.024 0.000 0.823 108 E CB -0.334 29.382 29.700 0.026 0.000 0.766 108 E HN -0.681 7.689 8.360 0.017 0.000 0.468 109 L N 0.911 122.157 121.223 0.038 0.000 2.017 109 L HA -0.368 4.025 4.340 0.088 0.000 0.208 109 L C 1.613 178.497 176.870 0.024 0.000 1.073 109 L CA 3.943 58.816 54.840 0.055 0.000 0.745 109 L CB -0.157 41.935 42.059 0.056 0.000 0.894 109 L HN -0.120 8.056 8.230 0.031 0.073 0.432 110 D N -1.005 119.392 120.400 -0.006 0.000 2.149 110 D HA -0.387 4.211 4.640 -0.071 0.000 0.198 110 D C 2.079 178.370 176.300 -0.015 0.000 0.990 110 D CA 4.229 58.209 54.000 -0.034 0.000 0.839 110 D CB -0.177 40.602 40.800 -0.034 0.000 0.948 110 D HN 0.116 8.486 8.370 -0.001 0.000 0.460 111 A N 0.934 123.758 122.820 0.007 0.000 1.858 111 A HA -0.270 4.056 4.320 0.010 0.000 0.216 111 A C 2.066 179.676 177.584 0.043 0.000 1.190 111 A CA 3.058 55.106 52.037 0.018 0.000 0.617 111 A CB -0.327 18.683 19.000 0.017 0.000 0.827 111 A HN -0.302 7.772 8.150 0.009 0.081 0.443 112 I N -1.118 119.492 120.570 0.067 0.000 2.118 112 I HA -0.631 3.588 4.170 0.083 0.000 0.241 112 I C 2.258 178.515 176.117 0.233 0.000 1.070 112 I CA 4.539 65.914 61.300 0.124 0.000 1.327 112 I CB -0.279 37.816 38.000 0.157 0.000 1.034 112 I HN 0.642 8.769 8.210 0.057 0.117 0.405 113 T N 0.555 115.209 114.554 0.167 0.000 2.720 113 T HA -0.466 4.057 4.350 0.288 0.000 0.268 113 T C 1.963 176.687 174.700 0.040 0.000 1.037 113 T CA 5.004 67.118 62.100 0.024 0.000 1.144 113 T CB -0.567 68.101 68.868 -0.332 0.000 0.864 113 T HN 0.120 8.412 8.240 0.088 0.000 0.444 114 E N 1.315 121.525 120.200 0.016 0.000 2.072 114 E HA -0.341 4.001 4.350 -0.012 0.000 0.191 114 E C 2.031 178.673 176.600 0.070 0.000 0.985 114 E CA 2.709 59.119 56.400 0.017 0.000 0.801 114 E CB -0.062 29.636 29.700 -0.005 0.000 0.750 114 E HN -0.047 8.135 8.360 0.005 0.181 0.452 115 K N -0.667 119.783 120.400 0.084 0.000 1.985 115 K HA -0.296 4.050 4.320 0.043 0.000 0.210 115 K C 2.837 179.496 176.600 0.100 0.000 1.047 115 K CA 3.191 59.518 56.287 0.067 0.000 0.932 115 K CB 0.067 32.590 32.500 0.038 0.000 0.716 115 K HN 0.205 8.316 8.250 0.080 0.188 0.439 116 L N -3.600 117.732 121.223 0.181 0.000 2.362 116 L HA -0.278 4.064 4.340 0.003 0.000 0.219 116 L C 0.912 177.978 176.870 0.327 0.000 1.134 116 L CA 1.779 56.718 54.840 0.165 0.000 0.807 116 L CB -0.430 41.663 42.059 0.056 0.000 0.927 116 L HN -0.011 8.360 8.230 0.235 0.000 0.447 117 A N -3.435 119.617 122.820 0.387 0.000 1.933 117 A HA -0.259 4.323 4.320 0.436 0.000 0.218 117 A C 0.859 178.541 177.584 0.162 0.000 1.175 117 A CA 2.471 54.680 52.037 0.286 0.000 0.628 117 A CB -0.156 18.919 19.000 0.124 0.000 0.814 117 A HN -0.626 7.568 8.150 0.330 0.154 0.444 118 K N -3.860 116.604 120.400 0.106 0.000 2.354 118 K HA -0.011 4.347 4.320 0.062 0.000 0.194 118 K C 0.903 177.528 176.600 0.041 0.000 1.045 118 K CA 0.520 56.844 56.287 0.061 0.000 1.026 118 K CB 1.125 33.648 32.500 0.039 0.000 0.866 118 K HN -0.677 7.628 8.250 0.106 0.009 0.530 119 L N 0.079 121.323 121.223 0.035 0.000 2.645 119 L HA -0.054 4.280 4.340 -0.010 0.000 0.234 119 L C -1.397 175.456 176.870 -0.029 0.000 1.165 119 L CA -0.319 54.515 54.840 -0.010 0.000 0.944 119 L CB -0.311 41.725 42.059 -0.038 0.000 1.149 119 L HN -0.376 7.777 8.230 0.063 0.115 0.446 120 E N 0.000 120.204 120.200 0.007 0.000 2.725 120 E HA 0.000 4.763 4.350 0.041 -0.388 0.291 120 E CA 0.000 56.403 56.400 0.006 0.000 0.976 120 E CB 0.000 29.704 29.700 0.006 0.000 0.812 120 E HN 0.000 8.252 8.360 0.038 0.130 0.440