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 1eqk_21_A DATA FIRST_RESID 1 DATA SEQUENCE MSSDGGPVLG GVEPVGNEND LHLVDLARFA VTEHNKKANS LLEFEKLVSV DATA SEQUENCE KQQVVAGTLY YFTIEVKEGD AKKLYEAKVW EKPWMDFKEL QEFKPVDASA DATA SEQUENCE NA 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 4.351 4.480 -0.215 0.000 0.227 1 M C 0.000 176.173 176.300 -0.211 0.000 1.140 1 M CA 0.000 55.169 55.300 -0.218 0.000 0.988 1 M CB 0.000 32.522 32.600 -0.130 0.000 1.302 2 S N 0.816 116.320 115.700 -0.327 0.000 4.141 2 S HA -0.503 3.800 4.470 -0.279 0.000 0.443 2 S C 0.929 175.460 174.600 -0.115 0.000 1.849 2 S CA 2.611 60.687 58.200 -0.206 0.000 4.221 2 S CB -1.439 61.726 63.200 -0.059 0.000 0.370 2 S HN 0.153 8.159 8.310 -0.508 0.000 0.455 3 S N 1.345 117.014 115.700 -0.052 0.000 2.399 3 S HA -0.207 4.401 4.470 0.037 -0.115 0.231 3 S C 0.150 174.727 174.600 -0.038 0.000 1.022 3 S CA 1.514 59.708 58.200 -0.010 0.000 0.983 3 S CB 0.686 63.883 63.200 -0.005 0.000 0.803 3 S HN 0.012 8.266 8.310 -0.052 0.024 0.480 4 D N -2.049 118.293 120.400 -0.097 0.000 4.136 4 D HA -0.198 4.363 4.640 -0.131 0.000 0.291 4 D C 0.747 177.019 176.300 -0.046 0.000 2.238 4 D CA 1.194 55.136 54.000 -0.097 0.000 1.141 4 D CB -0.028 40.720 40.800 -0.087 0.000 1.027 4 D HN -0.853 7.305 8.370 -0.127 0.136 1.223 5 G N -1.714 107.067 108.800 -0.032 0.000 2.424 5 G HA2 -0.170 3.780 3.960 -0.018 0.000 0.214 5 G HA3 -0.170 3.784 3.960 -0.010 0.000 0.214 5 G C -0.287 174.613 174.900 -0.000 0.000 1.202 5 G CA 0.281 45.373 45.100 -0.014 0.000 0.793 5 G HN 0.159 8.427 8.290 -0.035 0.000 0.534 6 G N 2.383 111.189 108.800 0.011 0.000 2.272 6 G HA2 -0.060 3.912 3.960 0.020 0.000 0.274 6 G HA3 -0.060 3.918 3.960 0.030 0.000 0.274 6 G C -1.773 173.139 174.900 0.020 0.000 1.136 6 G CA -1.546 43.566 45.100 0.021 0.000 1.098 6 G HN 0.162 8.460 8.290 0.012 0.000 0.425 7 P HA -0.004 4.424 4.420 0.013 0.000 0.302 7 P C -0.193 177.119 177.300 0.020 0.000 1.301 7 P CA -1.130 61.979 63.100 0.015 0.000 0.745 7 P CB 1.399 33.105 31.700 0.010 0.000 1.331 8 V N -2.046 117.878 119.914 0.017 0.000 3.023 8 V HA 0.035 4.169 4.120 0.024 0.000 0.384 8 V C 0.025 176.128 176.094 0.015 0.000 1.289 8 V CA 0.563 62.873 62.300 0.018 0.000 1.383 8 V CB -0.456 31.374 31.823 0.013 0.000 1.388 8 V HN 0.036 8.234 8.190 0.013 0.000 0.551 9 L N -0.193 121.040 121.223 0.017 0.000 2.537 9 L HA 0.211 4.557 4.340 0.011 0.000 0.224 9 L C 1.198 178.079 176.870 0.019 0.000 1.065 9 L CA 0.167 55.016 54.840 0.014 0.000 0.860 9 L CB 0.641 42.708 42.059 0.012 0.000 1.086 9 L HN -0.445 7.704 8.230 0.019 0.092 0.482 10 G N -0.010 108.806 108.800 0.026 0.000 2.485 10 G HA2 -0.252 3.725 3.960 0.029 0.000 0.221 10 G HA3 -0.252 3.731 3.960 0.038 0.000 0.221 10 G C -0.406 174.515 174.900 0.035 0.000 1.115 10 G CA 0.934 46.053 45.100 0.032 0.000 0.751 10 G HN -0.237 8.069 8.290 0.026 0.000 0.567 11 G N -1.902 106.919 108.800 0.034 0.000 2.814 11 G HA2 -0.260 3.713 3.960 0.022 0.000 0.677 11 G HA3 -0.260 3.713 3.960 0.023 0.000 0.677 11 G C -0.869 174.066 174.900 0.057 0.000 1.429 11 G CA -0.908 44.211 45.100 0.032 0.000 0.868 11 G HN -0.533 7.742 8.290 0.032 0.034 0.553 12 V N 1.421 121.365 119.914 0.050 0.000 2.416 12 V HA -0.339 3.897 4.120 0.193 0.000 0.260 12 V C -0.478 175.675 176.094 0.098 0.000 1.018 12 V CA 0.995 63.354 62.300 0.099 0.000 1.120 12 V CB 0.338 32.156 31.823 -0.009 0.000 1.081 12 V HN 0.129 8.326 8.190 0.012 0.000 0.474 13 E N 9.525 129.797 120.200 0.121 0.000 2.383 13 E HA 0.036 4.433 4.350 0.079 0.000 0.257 13 E C -1.688 174.981 176.600 0.115 0.000 1.079 13 E CA -1.984 54.478 56.400 0.104 0.000 0.934 13 E CB 0.521 30.286 29.700 0.107 0.000 0.978 13 E HN -0.346 8.096 8.360 0.137 0.000 0.462 14 P HA 0.018 4.500 4.420 0.102 0.000 0.276 14 P C -1.165 176.187 177.300 0.087 0.000 1.230 14 P CA -0.304 62.849 63.100 0.087 0.000 0.776 14 P CB 0.515 32.251 31.700 0.061 0.000 0.888 15 V N 2.102 122.074 119.914 0.097 0.000 3.048 15 V HA 0.254 4.419 4.120 0.075 0.000 0.303 15 V C -1.901 174.250 176.094 0.094 0.000 1.214 15 V CA -1.030 61.324 62.300 0.089 0.000 0.984 15 V CB 5.024 36.903 31.823 0.094 0.000 1.054 15 V HN -0.235 8.021 8.190 0.109 0.000 0.430 16 G N 3.117 111.964 108.800 0.078 0.000 2.704 16 G HA2 0.228 4.247 3.960 0.098 0.000 0.279 16 G HA3 0.228 4.231 3.960 0.071 0.000 0.279 16 G C -2.031 172.907 174.900 0.063 0.000 1.510 16 G CA 0.507 45.654 45.100 0.078 0.000 1.144 16 G HN 0.195 8.525 8.290 0.067 0.000 0.564 17 N N 5.574 124.313 118.700 0.065 0.000 3.261 17 N HA 0.079 4.846 4.740 0.044 0.000 0.227 17 N C -0.507 175.028 175.510 0.043 0.000 1.338 17 N CA 0.104 53.182 53.050 0.048 0.000 0.833 17 N CB 1.250 39.761 38.487 0.040 0.000 1.606 17 N HN -0.163 8.265 8.380 0.080 0.000 0.649 18 E N 5.386 125.611 120.200 0.042 0.000 2.267 18 E HA -0.442 3.924 4.350 0.027 0.000 0.197 18 E C 0.010 176.616 176.600 0.010 0.000 0.998 18 E CA 2.444 58.863 56.400 0.030 0.000 0.830 18 E CB -0.503 29.224 29.700 0.044 0.000 0.751 18 E HN 0.382 8.769 8.360 0.045 0.000 0.491 19 N N -1.998 116.711 118.700 0.014 0.000 2.184 19 N HA -0.253 4.489 4.740 0.003 0.000 0.190 19 N C 0.257 175.768 175.510 0.001 0.000 1.011 19 N CA 1.979 55.033 53.050 0.007 0.000 0.867 19 N CB -0.178 38.316 38.487 0.011 0.000 0.993 19 N HN -0.136 8.210 8.380 0.022 0.047 0.433 20 D N 1.202 121.605 120.400 0.006 0.000 2.482 20 D HA -0.005 4.643 4.640 0.014 0.000 0.244 20 D C 0.898 177.192 176.300 -0.010 0.000 1.242 20 D CA 0.000 54.005 54.000 0.008 0.000 1.097 20 D CB -1.757 39.053 40.800 0.018 0.000 1.109 20 D HN -0.494 7.855 8.370 0.013 0.028 0.510 21 L N 0.629 121.845 121.223 -0.012 0.000 2.089 21 L HA -0.387 3.911 4.340 -0.070 0.000 0.213 21 L C 0.989 177.827 176.870 -0.052 0.000 1.079 21 L CA 3.952 58.767 54.840 -0.041 0.000 0.758 21 L CB -0.807 41.234 42.059 -0.029 0.000 0.891 21 L HN -0.442 7.764 8.230 -0.003 0.022 0.433 22 H N 0.084 119.098 119.070 -0.095 0.000 2.270 22 H HA -0.287 4.207 4.556 -0.103 0.000 0.299 22 H C 1.792 177.040 175.328 -0.133 0.000 1.077 22 H CA 3.445 59.433 56.048 -0.100 0.000 1.294 22 H CB -0.508 29.212 29.762 -0.070 0.000 1.371 22 H HN 0.010 8.337 8.280 0.107 0.018 0.491 23 L N -1.951 119.230 121.223 -0.071 0.000 2.042 23 L HA -0.305 3.963 4.340 -0.120 0.000 0.210 23 L C 2.292 178.880 176.870 -0.471 0.000 1.076 23 L CA 3.032 57.775 54.840 -0.162 0.000 0.749 23 L CB -0.303 41.760 42.059 0.008 0.000 0.893 23 L HN -0.421 7.848 8.230 0.065 0.000 0.432 24 V N -1.440 118.280 119.914 -0.323 0.000 2.427 24 V HA -0.558 3.293 4.120 -0.448 0.000 0.248 24 V C 1.465 177.311 176.094 -0.414 0.000 1.051 24 V CA 4.655 66.736 62.300 -0.366 0.000 1.048 24 V CB -0.914 30.783 31.823 -0.211 0.000 0.666 24 V HN 0.328 8.403 8.190 -0.191 0.000 0.456 25 D N 0.524 120.720 120.400 -0.340 0.000 2.149 25 D HA -0.295 4.181 4.640 -0.273 0.000 0.198 25 D C 2.803 178.930 176.300 -0.287 0.000 0.990 25 D CA 3.854 57.672 54.000 -0.303 0.000 0.839 25 D CB 0.159 40.788 40.800 -0.284 0.000 0.948 25 D HN 0.020 8.005 8.370 -0.295 0.208 0.460 26 L N -1.822 119.180 121.223 -0.369 0.000 2.027 26 L HA -0.284 4.082 4.340 0.045 0.000 0.206 26 L C 1.980 178.682 176.870 -0.281 0.000 1.074 26 L CA 2.741 57.463 54.840 -0.198 0.000 0.745 26 L CB -0.682 41.326 42.059 -0.085 0.000 0.898 26 L HN -0.615 7.217 8.230 -0.469 0.116 0.433 27 A N -0.685 121.741 122.820 -0.656 0.000 1.877 27 A HA -0.373 3.764 4.320 -0.306 0.000 0.216 27 A C 2.114 179.465 177.584 -0.388 0.000 1.186 27 A CA 3.193 54.950 52.037 -0.467 0.000 0.620 27 A CB -0.955 17.785 19.000 -0.433 0.000 0.822 27 A HN -0.463 7.063 8.150 -0.907 0.079 0.443 28 R N -2.221 117.999 120.500 -0.467 0.000 2.120 28 R HA -0.303 3.656 4.340 -0.636 0.000 0.234 28 R C 2.413 178.555 176.300 -0.264 0.000 1.123 28 R CA 3.055 58.868 56.100 -0.478 0.000 0.975 28 R CB -0.061 29.962 30.300 -0.462 0.000 0.866 28 R HN 0.286 8.161 8.270 -0.478 0.108 0.446 29 F N 0.496 120.244 119.950 -0.337 0.000 2.134 29 F HA -0.358 4.037 4.527 -0.220 0.000 0.299 29 F C 0.439 176.085 175.800 -0.257 0.000 1.097 29 F CA 1.508 59.357 58.000 -0.252 0.000 1.264 29 F CB -0.532 38.340 39.000 -0.214 0.000 1.001 29 F HN -0.041 7.986 8.300 -0.092 0.218 0.479 30 A N 0.460 122.946 122.820 -0.556 0.000 1.841 30 A HA -0.430 3.408 4.320 -0.803 0.000 0.216 30 A C 1.639 178.641 177.584 -0.969 0.000 1.199 30 A CA 3.583 55.140 52.037 -0.800 0.000 0.621 30 A CB -0.827 17.742 19.000 -0.719 0.000 0.835 30 A HN 0.175 8.033 8.150 -0.340 0.088 0.445 31 V N -3.436 115.817 119.914 -1.102 0.000 2.660 31 V HA -0.392 3.230 4.120 -0.830 0.000 0.257 31 V C 2.311 178.257 176.094 -0.246 0.000 1.088 31 V CA 3.637 65.530 62.300 -0.679 0.000 1.106 31 V CB -1.440 30.232 31.823 -0.252 0.000 0.686 31 V HN -0.443 7.176 8.190 -0.951 0.000 0.481 32 T N 2.680 117.085 114.554 -0.247 0.000 2.739 32 T HA -0.245 4.070 4.350 -0.059 0.000 0.249 32 T C 1.559 176.216 174.700 -0.071 0.000 1.050 32 T CA 4.478 66.516 62.100 -0.103 0.000 1.165 32 T CB -0.228 68.611 68.868 -0.049 0.000 0.872 32 T HN -0.535 7.351 8.240 -0.340 0.151 0.411 33 E N 1.898 121.999 120.200 -0.165 0.000 2.114 33 E HA -0.434 3.905 4.350 -0.018 0.000 0.199 33 E C 2.206 178.779 176.600 -0.045 0.000 1.008 33 E CA 3.082 59.397 56.400 -0.142 0.000 0.810 33 E CB -0.183 29.249 29.700 -0.447 0.000 0.739 33 E HN 0.225 8.319 8.360 -0.276 0.101 0.456 34 H N -1.647 117.344 119.070 -0.130 0.000 2.326 34 H HA -0.270 4.309 4.556 0.038 0.000 0.301 34 H C 2.260 177.626 175.328 0.063 0.000 1.081 34 H CA 3.339 59.409 56.048 0.037 0.000 1.334 34 H CB 0.285 30.202 29.762 0.257 0.000 1.385 34 H HN 0.127 8.350 8.280 -0.076 0.012 0.504 35 N N -1.117 117.730 118.700 0.244 0.000 2.289 35 N HA -0.299 4.561 4.740 0.200 0.000 0.184 35 N C 2.341 177.918 175.510 0.111 0.000 1.016 35 N CA 2.952 56.097 53.050 0.159 0.000 0.872 35 N CB -0.391 38.143 38.487 0.079 0.000 0.973 35 N HN -0.420 7.989 8.380 0.161 0.067 0.433 36 K N 0.919 121.367 120.400 0.081 0.000 2.025 36 K HA -0.287 4.061 4.320 0.047 0.000 0.207 36 K C 1.890 178.522 176.600 0.054 0.000 1.049 36 K CA 3.412 59.731 56.287 0.053 0.000 0.933 36 K CB -0.006 32.517 32.500 0.039 0.000 0.714 36 K HN 0.202 8.355 8.250 0.074 0.142 0.438 37 K N -3.202 117.230 120.400 0.052 0.000 2.243 37 K HA -0.098 4.240 4.320 0.029 0.000 0.201 37 K C 1.403 178.039 176.600 0.060 0.000 1.051 37 K CA 1.837 58.144 56.287 0.033 0.000 0.970 37 K CB 0.686 33.180 32.500 -0.010 0.000 0.755 37 K HN -0.758 7.525 8.250 0.054 0.000 0.465 38 A N -2.930 119.967 122.820 0.128 0.000 2.218 38 A HA 0.081 4.475 4.320 0.123 0.000 0.209 38 A C -0.340 177.314 177.584 0.117 0.000 1.168 38 A CA 0.207 52.344 52.037 0.167 0.000 0.804 38 A CB 0.413 19.630 19.000 0.361 0.000 0.834 38 A HN 0.001 8.148 8.150 0.165 0.102 0.482 39 N N -2.576 116.180 118.700 0.093 0.000 2.780 39 N HA -0.328 4.458 4.740 0.055 -0.013 0.247 39 N C -1.700 173.848 175.510 0.063 0.000 1.076 39 N CA 0.852 53.941 53.050 0.065 0.000 0.688 39 N CB -1.563 36.954 38.487 0.050 0.000 0.957 39 N HN -0.185 8.032 8.380 0.094 0.219 0.551 40 S N -5.097 110.648 115.700 0.075 0.000 3.465 40 S HA -0.367 4.141 4.470 0.064 0.000 0.849 40 S C -0.714 173.919 174.600 0.055 0.000 1.200 40 S CA 1.787 60.022 58.200 0.059 0.000 0.947 40 S CB 0.092 63.315 63.200 0.038 0.000 0.609 40 S HN 0.380 8.597 8.310 0.092 0.148 0.300 41 L N -5.300 115.946 121.223 0.039 0.000 2.126 41 L HA 0.393 4.749 4.340 0.026 0.000 0.236 41 L C -2.236 174.633 176.870 -0.001 0.000 1.151 41 L CA 0.891 55.745 54.840 0.023 0.000 1.286 41 L CB 0.699 42.773 42.059 0.024 0.000 2.572 41 L HN 0.181 8.432 8.230 0.036 0.000 0.535 42 L N -7.174 114.043 121.223 -0.010 0.000 2.194 42 L HA 0.574 4.951 4.340 -0.041 -0.062 0.248 42 L C -1.472 175.390 176.870 -0.014 0.000 1.071 42 L CA -1.846 52.969 54.840 -0.042 0.000 0.901 42 L CB 2.984 44.967 42.059 -0.127 0.000 1.497 42 L HN -0.976 7.260 8.230 0.009 0.000 0.442 43 E N -0.021 120.161 120.200 -0.030 0.000 2.265 43 E HA 0.266 4.643 4.350 0.044 0.000 0.262 43 E C -1.507 175.106 176.600 0.022 0.000 0.889 43 E CA -1.454 54.954 56.400 0.013 0.000 0.789 43 E CB 3.524 33.226 29.700 0.003 0.000 1.221 43 E HN -0.080 8.127 8.360 -0.071 0.111 0.414 44 F N 8.500 128.413 119.950 -0.062 0.000 2.602 44 F HA -0.205 4.282 4.527 -0.066 0.000 0.385 44 F C -0.706 175.062 175.800 -0.053 0.000 1.063 44 F CA 1.781 59.745 58.000 -0.061 0.000 1.233 44 F CB 0.582 39.544 39.000 -0.064 0.000 1.067 44 F HN 0.696 9.125 8.300 0.215 0.000 0.564 45 E N 8.524 128.356 120.200 -0.612 0.000 2.132 45 E HA 0.111 4.369 4.350 -0.152 0.000 0.193 45 E C -0.730 175.584 176.600 -0.477 0.000 0.951 45 E CA 1.124 57.294 56.400 -0.384 0.000 0.843 45 E CB 2.165 31.688 29.700 -0.294 0.000 0.807 45 E HN 0.528 8.367 8.360 -0.870 0.000 0.467 46 K N -8.100 111.699 120.400 -1.001 0.000 2.719 46 K HA 0.151 4.469 4.320 -0.004 0.000 0.281 46 K C -2.771 173.566 176.600 -0.438 0.000 0.991 46 K CA -0.982 55.017 56.287 -0.481 0.000 0.760 46 K CB 1.019 33.427 32.500 -0.154 0.000 1.438 46 K HN -0.564 6.888 8.250 -1.331 0.000 0.350 47 L N -1.471 119.770 121.223 0.030 0.000 2.333 47 L HA 0.178 4.588 4.340 0.116 0.000 0.269 47 L C -1.384 175.520 176.870 0.058 0.000 1.010 47 L CA -0.420 54.490 54.840 0.118 0.000 0.818 47 L CB 2.088 44.267 42.059 0.200 0.000 1.306 47 L HN 0.144 8.415 8.230 0.068 0.000 0.430 48 V N 1.217 121.181 119.914 0.083 0.000 2.950 48 V HA 0.212 4.360 4.120 0.046 0.000 0.231 48 V C -0.133 176.018 176.094 0.096 0.000 1.205 48 V CA -0.142 62.200 62.300 0.070 0.000 1.239 48 V CB 1.125 32.984 31.823 0.060 0.000 1.050 48 V HN -0.027 8.237 8.190 0.123 0.000 0.498 49 S N -3.143 112.640 115.700 0.138 0.000 2.720 49 S HA 0.303 4.848 4.470 0.126 0.000 0.287 49 S C -2.427 172.309 174.600 0.227 0.000 1.168 49 S CA -0.658 57.632 58.200 0.150 0.000 0.832 49 S CB 3.686 66.960 63.200 0.124 0.000 1.166 49 S HN -0.652 7.756 8.310 0.164 0.000 0.493 50 V N 0.790 120.831 119.914 0.211 0.000 2.739 50 V HA 0.235 4.681 4.120 0.323 -0.132 0.293 50 V C -2.740 173.454 176.094 0.166 0.000 1.199 50 V CA -0.831 61.625 62.300 0.260 0.000 0.931 50 V CB 2.619 34.638 31.823 0.327 0.000 1.052 50 V HN 0.645 8.932 8.190 0.162 0.000 0.441 51 K N 7.420 127.910 120.400 0.150 0.000 2.245 51 K HA 0.700 5.285 4.320 0.185 -0.154 0.234 51 K C -1.197 175.536 176.600 0.221 0.000 1.021 51 K CA -1.986 54.430 56.287 0.215 0.000 0.898 51 K CB 2.916 35.620 32.500 0.340 0.000 1.163 51 K HN 0.590 8.789 8.250 0.109 0.117 0.459 52 Q N -2.680 117.272 119.800 0.253 0.000 2.295 52 Q HA 0.530 5.092 4.340 0.088 -0.170 0.268 52 Q C -2.479 173.579 176.000 0.097 0.000 1.010 52 Q CA -1.066 54.855 55.803 0.196 0.000 0.856 52 Q CB 4.082 33.061 28.738 0.401 0.000 1.349 52 Q HN 0.041 8.465 8.270 0.256 0.000 0.412 53 Q N 2.960 122.706 119.800 -0.091 0.000 2.421 53 Q HA 0.417 4.801 4.340 0.074 0.000 0.280 53 Q C -2.992 172.963 176.000 -0.075 0.000 1.085 53 Q CA -1.013 54.796 55.803 0.008 0.000 0.807 53 Q CB 4.689 33.533 28.738 0.177 0.000 1.405 53 Q HN 0.866 8.814 8.270 -0.355 0.109 0.419 54 V N 4.084 123.998 119.914 0.000 0.000 2.513 54 V HA 0.445 4.577 4.120 0.021 0.000 0.299 54 V C -1.673 174.444 176.094 0.040 0.000 1.035 54 V CA -1.548 60.767 62.300 0.025 0.000 0.889 54 V CB 1.951 33.802 31.823 0.047 0.000 0.988 54 V HN 0.341 8.549 8.190 0.030 0.000 0.440 55 V N 3.978 123.945 119.914 0.088 0.000 6.787 55 V HA 0.502 4.659 4.120 0.063 0.000 0.273 55 V C -0.837 175.381 176.094 0.206 0.000 1.603 55 V CA -0.489 61.869 62.300 0.097 0.000 0.766 55 V CB 0.993 32.821 31.823 0.008 0.000 1.779 55 V HN -0.343 7.935 8.190 0.146 0.000 0.363 56 A N -0.626 122.413 122.820 0.365 0.000 2.310 56 A HA 0.232 4.805 4.320 0.220 -0.121 0.230 56 A C -0.421 177.537 177.584 0.624 0.000 1.294 56 A CA 1.252 53.557 52.037 0.448 0.000 0.898 56 A CB -0.854 18.470 19.000 0.539 0.000 0.917 56 A HN 0.292 8.649 8.150 0.346 0.000 0.491 57 G N -2.376 106.846 108.800 0.704 0.000 2.552 57 G HA2 -0.017 4.546 3.960 1.005 0.000 0.137 57 G HA3 -0.017 4.400 3.960 0.763 0.000 0.137 57 G C -2.044 173.201 174.900 0.576 0.000 1.135 57 G CA 0.035 45.627 45.100 0.821 0.000 1.047 57 G HN -0.649 7.815 8.290 0.532 0.146 0.501 58 T N 4.159 118.996 114.554 0.472 0.000 2.864 58 T HA 0.463 4.801 4.350 -0.019 0.000 0.310 58 T C -1.920 172.705 174.700 -0.125 0.000 1.040 58 T CA 0.107 62.240 62.100 0.054 0.000 0.977 58 T CB 0.927 69.759 68.868 -0.059 0.000 0.976 58 T HN -0.259 8.278 8.240 0.495 0.000 0.459 59 L N 7.651 128.636 121.223 -0.395 0.000 2.307 59 L HA 0.684 4.964 4.340 -0.402 -0.181 0.282 59 L C -2.237 174.066 176.870 -0.944 0.000 1.051 59 L CA -1.594 52.888 54.840 -0.597 0.000 0.804 59 L CB 2.611 44.306 42.059 -0.607 0.000 1.197 59 L HN 0.384 8.419 8.230 -0.324 0.000 0.431 60 Y N 3.088 123.007 120.300 -0.635 0.000 2.373 60 Y HA 0.307 4.529 4.550 -0.766 -0.131 0.336 60 Y C -1.398 173.852 175.900 -1.085 0.000 0.979 60 Y CA -2.298 55.289 58.100 -0.854 0.000 1.080 60 Y CB 3.299 41.310 38.460 -0.749 0.000 1.190 60 Y HN 0.204 8.186 8.280 -0.497 0.000 0.446 61 Y N 0.676 120.776 120.300 -0.334 0.000 2.491 61 Y HA 0.156 4.586 4.550 -0.201 0.000 0.334 61 Y C -0.603 175.162 175.900 -0.225 0.000 0.969 61 Y CA -1.526 56.431 58.100 -0.239 0.000 1.241 61 Y CB -0.885 37.525 38.460 -0.084 0.000 1.105 61 Y HN -0.053 7.853 8.280 -0.436 0.112 0.503 62 F N 3.442 123.541 119.950 0.248 0.000 2.378 62 F HA 0.322 5.071 4.527 0.176 -0.117 0.325 62 F C 0.502 176.425 175.800 0.204 0.000 1.097 62 F CA -1.498 56.621 58.000 0.199 0.000 1.079 62 F CB 1.947 41.051 39.000 0.173 0.000 1.240 62 F HN 0.937 9.100 8.300 -0.058 0.103 0.519 63 T N 2.368 117.152 114.554 0.382 0.000 3.296 63 T HA 0.284 4.931 4.350 0.274 -0.133 0.333 63 T C -1.042 173.790 174.700 0.220 0.000 1.280 63 T CA -0.144 62.113 62.100 0.263 0.000 1.558 63 T CB 0.165 69.142 68.868 0.181 0.000 0.929 63 T HN 0.180 8.663 8.240 0.405 0.000 0.596 64 I N 1.186 121.908 120.570 0.253 0.000 2.664 64 I HA 0.750 5.052 4.170 0.091 -0.078 0.308 64 I C -2.388 173.737 176.117 0.015 0.000 0.984 64 I CA -2.917 58.470 61.300 0.145 0.000 1.213 64 I CB 2.311 40.504 38.000 0.321 0.000 1.379 64 I HN -0.221 8.191 8.210 0.337 0.000 0.501 65 E N 2.133 122.212 120.200 -0.202 0.000 2.191 65 E HA 0.202 4.602 4.350 -0.123 -0.123 0.278 65 E C -1.434 174.926 176.600 -0.401 0.000 0.972 65 E CA -1.334 54.927 56.400 -0.232 0.000 0.804 65 E CB 1.849 31.431 29.700 -0.196 0.000 1.110 65 E HN -0.055 8.120 8.360 -0.309 0.000 0.394 66 V N 0.033 119.747 119.914 -0.333 0.000 2.733 66 V HA 0.556 4.580 4.120 -0.333 -0.104 0.306 66 V C -2.013 173.908 176.094 -0.287 0.000 1.084 66 V CA -2.291 59.803 62.300 -0.343 0.000 0.905 66 V CB 4.260 35.864 31.823 -0.365 0.000 1.010 66 V HN 0.389 8.408 8.190 -0.286 0.000 0.424 67 K N 5.099 125.383 120.400 -0.194 0.000 2.273 67 K HA 0.254 4.619 4.320 -0.130 -0.123 0.287 67 K C -1.294 175.235 176.600 -0.118 0.000 1.089 67 K CA -0.825 55.382 56.287 -0.134 0.000 0.909 67 K CB -0.146 32.299 32.500 -0.092 0.000 1.123 67 K HN 0.416 8.561 8.250 -0.174 0.000 0.473 68 E N 7.376 127.508 120.200 -0.114 0.000 2.174 68 E HA -0.027 4.276 4.350 -0.077 0.000 0.282 68 E C 0.885 177.462 176.600 -0.037 0.000 0.992 68 E CA -0.394 55.961 56.400 -0.076 0.000 0.803 68 E CB 1.575 31.241 29.700 -0.057 0.000 1.090 68 E HN -0.493 7.798 8.360 -0.114 0.000 0.396 69 G N 10.038 118.823 108.800 -0.025 0.000 2.672 69 G HA2 -0.529 3.425 3.960 -0.010 0.000 0.332 69 G HA3 -0.529 3.426 3.960 -0.008 0.000 0.332 69 G C -0.530 174.360 174.900 -0.017 0.000 1.213 69 G CA 1.825 46.916 45.100 -0.014 0.000 0.980 69 G HN 0.312 8.587 8.290 -0.026 0.000 0.548 70 D N 3.798 124.189 120.400 -0.014 0.000 2.643 70 D HA 0.282 4.911 4.640 -0.017 0.000 0.244 70 D C -1.535 174.754 176.300 -0.018 0.000 1.257 70 D CA -0.401 53.590 54.000 -0.015 0.000 0.831 70 D CB -0.276 40.518 40.800 -0.010 0.000 1.043 70 D HN 0.409 8.773 8.370 -0.011 0.000 0.488 71 A N -1.607 121.198 122.820 -0.025 0.000 2.533 71 A HA 0.363 4.669 4.320 -0.024 0.000 0.293 71 A C -2.872 174.686 177.584 -0.044 0.000 1.228 71 A CA -0.875 51.146 52.037 -0.026 0.000 0.689 71 A CB 2.616 21.608 19.000 -0.014 0.000 1.303 71 A HN 0.058 7.998 8.150 -0.029 0.192 0.444 72 K N -2.820 117.554 120.400 -0.043 0.000 2.525 72 K HA 0.510 4.939 4.320 -0.101 -0.169 0.254 72 K C -1.547 175.028 176.600 -0.040 0.000 0.934 72 K CA -1.128 55.118 56.287 -0.068 0.000 0.802 72 K CB 3.086 35.543 32.500 -0.071 0.000 1.295 72 K HN 0.055 8.289 8.250 -0.028 0.000 0.433 73 K N 1.233 121.601 120.400 -0.054 0.000 2.557 73 K HA 0.288 4.626 4.320 0.030 0.000 0.261 73 K C -2.229 174.410 176.600 0.064 0.000 0.932 73 K CA -1.211 55.101 56.287 0.041 0.000 0.829 73 K CB 3.413 36.009 32.500 0.160 0.000 1.358 73 K HN 0.583 8.753 8.250 -0.133 0.000 0.430 74 L N -0.512 120.780 121.223 0.116 0.000 2.361 74 L HA 0.552 5.129 4.340 0.081 -0.188 0.278 74 L C -1.737 175.339 176.870 0.343 0.000 1.113 74 L CA -0.351 54.578 54.840 0.149 0.000 0.849 74 L CB 0.370 42.484 42.059 0.092 0.000 1.155 74 L HN 0.205 8.488 8.230 0.088 0.000 0.452 75 Y N 3.355 123.672 120.300 0.029 0.000 2.335 75 Y HA 0.163 4.660 4.550 -0.058 0.017 0.339 75 Y C -0.789 175.206 175.900 0.158 0.000 0.987 75 Y CA -3.214 54.895 58.100 0.016 0.000 1.140 75 Y CB 1.067 39.462 38.460 -0.107 0.000 1.173 75 Y HN 0.903 9.377 8.280 0.322 0.000 0.486 76 E N 4.501 124.826 120.200 0.208 0.000 1.865 76 E HA 0.190 4.955 4.350 0.282 -0.246 0.269 76 E C -0.402 176.393 176.600 0.325 0.000 1.177 76 E CA -0.848 55.695 56.400 0.238 0.000 0.932 76 E CB -0.691 29.088 29.700 0.133 0.000 1.066 76 E HN 0.352 8.602 8.360 0.063 0.147 0.405 77 A N 7.581 130.687 122.820 0.477 0.000 2.354 77 A HA 0.115 4.940 4.320 0.547 -0.176 0.281 77 A C -1.387 176.470 177.584 0.455 0.000 1.174 77 A CA -0.718 51.646 52.037 0.544 0.000 0.828 77 A CB 1.025 20.365 19.000 0.567 0.000 1.099 77 A HN 0.187 8.640 8.150 0.505 0.000 0.516 78 K N 5.262 125.848 120.400 0.310 0.000 2.323 78 K HA 1.059 5.657 4.320 0.034 -0.257 0.259 78 K C -1.251 175.459 176.600 0.184 0.000 0.947 78 K CA -1.928 54.455 56.287 0.160 0.000 0.819 78 K CB 2.695 35.272 32.500 0.128 0.000 1.109 78 K HN 0.816 9.134 8.250 0.309 0.118 0.429 79 V N 2.108 122.125 119.914 0.173 0.000 3.001 79 V HA 0.318 4.591 4.120 0.255 0.000 0.314 79 V C -2.149 174.094 176.094 0.248 0.000 1.099 79 V CA -1.799 60.661 62.300 0.266 0.000 0.989 79 V CB 4.490 36.560 31.823 0.412 0.000 1.040 79 V HN -0.075 8.140 8.190 0.042 0.000 0.434 80 W N 4.337 125.665 121.300 0.046 0.000 2.521 80 W HA 0.607 5.439 4.660 -0.041 -0.197 0.310 80 W C -1.622 174.894 176.519 -0.005 0.000 1.000 80 W CA -2.592 54.767 57.345 0.023 0.000 1.353 80 W CB 1.895 31.414 29.460 0.099 0.000 1.276 80 W HN 0.079 8.458 8.180 0.331 0.000 0.417 81 E N 5.358 125.657 120.200 0.166 0.000 2.263 81 E HA 0.548 4.776 4.350 -0.234 -0.019 0.264 81 E C -1.745 174.781 176.600 -0.124 0.000 0.923 81 E CA -1.965 54.406 56.400 -0.049 0.000 0.802 81 E CB 3.307 33.032 29.700 0.042 0.000 1.228 81 E HN 0.063 8.587 8.360 0.273 0.000 0.417 82 K N -0.354 119.854 120.400 -0.320 0.000 2.579 82 K HA 0.496 4.410 4.320 -0.676 0.000 0.250 82 K C -1.402 174.765 176.600 -0.722 0.000 0.952 82 K CA -2.869 52.883 56.287 -0.891 0.000 0.857 82 K CB 1.065 32.428 32.500 -1.895 0.000 1.123 82 K HN 0.289 8.284 8.250 -0.225 0.121 0.433 83 P HA -0.002 4.338 4.420 -0.133 0.000 0.217 83 P C 1.078 178.308 177.300 -0.117 0.000 1.151 83 P CA 1.616 64.627 63.100 -0.147 0.000 0.828 83 P CB 0.397 32.108 31.700 0.018 0.000 0.788 84 W N -2.541 118.769 121.300 0.017 0.000 2.387 84 W HA -0.191 4.471 4.660 0.003 0.000 0.272 84 W C -0.213 176.305 176.519 -0.002 0.000 1.224 84 W CA 1.506 58.852 57.345 0.003 0.000 1.210 84 W CB -0.934 28.522 29.460 -0.006 0.000 1.125 84 W HN -0.062 8.212 8.180 0.157 0.000 0.572 85 M N -6.501 112.784 119.600 -0.525 0.000 2.314 85 M HA 0.099 4.530 4.480 -0.081 0.000 0.383 85 M C -1.062 175.101 176.300 -0.228 0.000 0.984 85 M CA -0.377 54.746 55.300 -0.295 0.000 0.982 85 M CB 2.274 34.681 32.600 -0.321 0.000 1.745 85 M HN -0.895 6.676 8.290 -0.936 0.158 0.600 86 D N 0.921 121.179 120.400 -0.238 0.000 3.205 86 D HA -0.315 4.260 4.640 -0.137 -0.016 0.227 86 D C -1.794 174.464 176.300 -0.071 0.000 1.171 86 D CA 1.715 55.635 54.000 -0.134 0.000 0.929 86 D CB -1.323 39.432 40.800 -0.076 0.000 0.900 86 D HN -0.443 7.603 8.370 -0.298 0.145 0.404 87 F N 2.833 122.605 119.950 -0.298 0.000 2.643 87 F HA 0.243 4.652 4.527 -0.197 0.000 0.314 87 F C -2.647 173.032 175.800 -0.202 0.000 1.096 87 F CA -1.301 56.545 58.000 -0.258 0.000 0.953 87 F CB 4.290 43.092 39.000 -0.330 0.000 1.345 87 F HN -0.314 7.890 8.300 -0.160 0.000 0.468 88 K N 0.240 119.720 120.400 -1.532 0.000 2.578 88 K HA 0.313 4.352 4.320 -0.812 -0.206 0.269 88 K C -2.106 173.831 176.600 -1.106 0.000 0.941 88 K CA -0.889 54.762 56.287 -1.060 0.000 0.847 88 K CB 2.993 35.198 32.500 -0.492 0.000 1.397 88 K HN 0.160 7.218 8.250 -1.987 0.000 0.422 89 E N 2.494 122.425 120.200 -0.448 0.000 2.349 89 E HA 0.030 4.413 4.350 0.055 0.000 0.290 89 E C -1.992 174.732 176.600 0.208 0.000 0.901 89 E CA -0.614 55.769 56.400 -0.030 0.000 0.800 89 E CB 2.749 32.512 29.700 0.105 0.000 1.303 89 E HN 0.356 8.576 8.360 -0.234 0.000 0.397 90 L N 6.488 127.868 121.223 0.260 0.000 2.540 90 L HA -0.203 4.235 4.340 0.164 0.000 0.276 90 L C -0.093 176.848 176.870 0.118 0.000 1.212 90 L CA 1.899 56.797 54.840 0.096 0.000 0.893 90 L CB -0.088 41.796 42.059 -0.292 0.000 1.138 90 L HN 0.589 9.049 8.230 0.383 0.000 0.491 91 Q N 5.462 125.349 119.800 0.145 0.000 2.287 91 Q HA 0.071 4.497 4.340 0.142 0.000 0.201 91 Q C -0.588 175.486 176.000 0.123 0.000 0.946 91 Q CA 0.882 56.767 55.803 0.138 0.000 0.868 91 Q CB 2.009 30.825 28.738 0.129 0.000 0.967 91 Q HN 0.608 8.975 8.270 0.162 0.000 0.516 92 E N -3.459 116.841 120.200 0.167 0.000 2.720 92 E HA 0.014 4.514 4.350 0.250 0.000 0.298 92 E C -2.768 174.028 176.600 0.326 0.000 1.150 92 E CA 0.643 57.172 56.400 0.215 0.000 0.921 92 E CB 2.992 32.765 29.700 0.122 0.000 1.164 92 E HN -0.636 7.835 8.360 0.185 0.000 0.447 93 F N 1.587 121.620 119.950 0.139 0.000 2.610 93 F HA 0.937 5.815 4.527 0.161 -0.255 0.355 93 F C -1.824 174.021 175.800 0.076 0.000 1.140 93 F CA -2.896 55.206 58.000 0.171 0.000 1.037 93 F CB 1.260 40.402 39.000 0.236 0.000 1.287 93 F HN 0.395 9.025 8.300 0.549 0.000 0.457 94 K N 2.811 123.020 120.400 -0.319 0.000 2.617 94 K HA 0.407 3.600 4.320 -1.878 0.000 0.293 94 K C -1.904 174.411 176.600 -0.475 0.000 1.034 94 K CA -2.253 53.515 56.287 -0.865 0.000 0.884 94 K CB 3.518 35.600 32.500 -0.696 0.000 1.541 94 K HN -0.548 7.665 8.250 -0.062 0.000 0.409 95 P HA 0.113 4.547 4.420 -0.092 -0.069 0.249 95 P C -1.071 176.141 177.300 -0.147 0.000 1.241 95 P CA 0.394 63.371 63.100 -0.205 0.000 0.781 95 P CB 0.128 31.735 31.700 -0.155 0.000 1.088 96 V N -3.310 116.498 119.914 -0.176 0.000 6.241 96 V HA -0.402 3.651 4.120 -0.112 0.000 0.296 96 V C -1.766 174.270 176.094 -0.097 0.000 0.558 96 V CA -0.021 62.212 62.300 -0.112 0.000 0.647 96 V CB -1.475 30.306 31.823 -0.069 0.000 0.380 96 V HN -0.337 7.595 8.190 -0.254 0.106 0.685 97 D N 1.223 121.554 120.400 -0.117 0.000 2.342 97 D HA -0.125 4.472 4.640 -0.072 0.000 0.260 97 D C -0.374 175.890 176.300 -0.061 0.000 1.278 97 D CA 0.467 54.416 54.000 -0.085 0.000 0.910 97 D CB -0.727 40.017 40.800 -0.093 0.000 1.079 97 D HN -0.009 8.267 8.370 -0.157 0.000 0.496 98 A N 3.723 126.515 122.820 -0.047 0.000 2.458 98 A HA 0.136 4.437 4.320 -0.033 0.000 0.304 98 A C -0.789 176.777 177.584 -0.029 0.000 1.026 98 A CA 0.551 52.567 52.037 -0.036 0.000 1.021 98 A CB 1.021 20.000 19.000 -0.036 0.000 1.479 98 A HN -0.058 8.064 8.150 -0.046 0.000 0.385 99 S N 0.333 116.018 115.700 -0.025 0.000 2.602 99 S HA 0.011 4.468 4.470 -0.022 0.000 0.246 99 S C -0.277 174.313 174.600 -0.018 0.000 1.009 99 S CA -0.318 57.870 58.200 -0.021 0.000 1.052 99 S CB 0.164 63.353 63.200 -0.018 0.000 0.778 99 S HN 0.208 8.504 8.310 -0.024 0.000 0.455 100 A N 0.221 123.030 122.820 -0.018 0.000 2.539 100 A HA 0.550 4.862 4.320 -0.014 0.000 0.272 100 A C -1.072 176.502 177.584 -0.016 0.000 1.286 100 A CA -0.422 51.606 52.037 -0.016 0.000 0.792 100 A CB 1.317 20.308 19.000 -0.014 0.000 1.355 100 A HN 0.006 8.043 8.150 -0.021 0.101 0.472 101 N N -1.725 116.966 118.700 -0.014 0.000 2.919 101 N HA 0.396 5.127 4.740 -0.016 0.000 0.263 101 N C -0.133 175.370 175.510 -0.012 0.000 0.913 101 N CA 0.589 53.630 53.050 -0.014 0.000 1.085 101 N CB 0.941 39.420 38.487 -0.013 0.000 1.553 101 N HN 0.787 9.159 8.380 -0.013 0.000 0.932 102 A N 0.000 122.814 122.820 -0.010 0.000 2.254 102 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 102 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 102 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 102 A HN 0.000 8.144 8.150 -0.010 0.000 0.486