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 1ygw_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ AAGYKLHEDG ETVGSNSYPH KYNNYEGFDF DATA SEQUENCE SVSSPYYEWP ILSSGDVYSG GSPGADRVVF NENNQLAGVI THTGASGNNF DATA SEQUENCE VEcT 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 A HA 0.000 4.314 4.320 -0.009 0.000 0.244 1 A C 0.000 177.582 177.584 -0.004 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 2 c N 0.032 118.632 118.600 0.000 0.000 2.211 2 c HA -0.144 4.560 4.570 0.062 -0.097 0.393 2 c C -0.112 173.953 174.090 -0.041 0.000 1.531 2 c CA -0.691 55.642 56.329 0.005 0.000 1.465 2 c CB -0.742 41.749 42.510 -0.032 0.000 2.534 2 c HN 0.250 8.479 8.230 -0.003 0.000 0.592 3 D N 0.625 120.984 120.400 -0.069 0.000 2.502 3 D HA -0.003 4.508 4.640 -0.216 0.000 0.232 3 D C -1.566 174.444 176.300 -0.483 0.000 1.137 3 D CA 0.711 54.524 54.000 -0.312 0.000 0.827 3 D CB 1.827 42.333 40.800 -0.490 0.000 1.141 3 D HN 0.243 8.739 8.370 0.054 -0.094 0.517 4 Y N -1.212 119.168 120.300 0.133 0.000 2.681 4 Y HA 0.082 4.721 4.550 0.149 0.000 0.347 4 Y C -1.324 174.696 175.900 0.199 0.000 1.029 4 Y CA -1.403 56.821 58.100 0.206 0.000 1.279 4 Y CB 0.828 39.454 38.460 0.277 0.000 1.096 4 Y HN -0.425 7.988 8.280 0.222 0.000 0.580 5 T N 5.729 120.376 114.554 0.156 0.000 2.762 5 T HA 0.125 4.355 4.350 -0.199 0.000 0.303 5 T C -0.540 174.217 174.700 0.095 0.000 0.977 5 T CA -0.046 62.054 62.100 0.000 0.000 0.961 5 T CB 0.533 69.375 68.868 -0.043 0.000 0.944 5 T HN 0.063 8.197 8.240 0.115 0.175 0.481 6 c N 9.995 128.670 118.600 0.125 0.000 3.247 6 c HA -0.060 4.633 4.570 0.205 0.000 0.573 6 c C 1.455 175.602 174.090 0.096 0.000 1.106 6 c CA 0.605 57.046 56.329 0.188 0.000 1.209 6 c CB -3.227 39.467 42.510 0.306 0.000 1.460 6 c HN 0.799 9.040 8.230 0.018 0.000 0.634 7 G N 4.056 112.894 108.800 0.064 0.000 3.246 7 G HA2 -0.371 3.610 3.960 0.035 0.000 0.227 7 G HA3 -0.371 3.621 3.960 0.053 0.000 0.227 7 G C -0.456 174.446 174.900 0.004 0.000 1.291 7 G CA 1.779 46.902 45.100 0.039 0.000 0.900 7 G HN 0.342 8.617 8.290 0.068 0.056 0.538 8 S N 2.725 118.422 115.700 -0.005 0.000 2.474 8 S HA 0.128 4.573 4.470 -0.041 0.000 0.224 8 S C -1.654 172.889 174.600 -0.095 0.000 1.209 8 S CA -0.419 57.761 58.200 -0.035 0.000 1.212 8 S CB 0.482 63.677 63.200 -0.008 0.000 1.137 8 S HN 0.160 8.393 8.310 0.019 0.089 0.446 9 N N 1.144 119.723 118.700 -0.202 0.000 3.157 9 N HA 0.126 4.638 4.740 -0.381 0.000 0.291 9 N C -1.719 173.476 175.510 -0.524 0.000 1.515 9 N CA -0.309 52.435 53.050 -0.510 0.000 0.807 9 N CB 3.743 41.620 38.487 -1.016 0.000 1.672 9 N HN -0.400 7.882 8.380 -0.164 0.000 0.592 10 c N 0.876 119.000 118.600 -0.794 0.000 2.474 10 c HA 0.277 4.678 4.570 -0.281 0.000 0.270 10 c C -1.616 172.345 174.090 -0.215 0.000 0.860 10 c CA 0.016 56.122 56.329 -0.371 0.000 0.818 10 c CB -0.777 41.624 42.510 -0.181 0.000 1.638 10 c HN 0.573 7.985 8.230 -1.363 0.000 0.729 11 Y N -0.853 119.498 120.300 0.085 0.000 2.526 11 Y HA 0.303 5.120 4.550 0.068 -0.226 0.328 11 Y C -1.354 174.663 175.900 0.196 0.000 0.995 11 Y CA -4.066 54.090 58.100 0.095 0.000 1.304 11 Y CB -0.575 37.922 38.460 0.063 0.000 1.096 11 Y HN -0.606 7.394 8.280 -0.466 0.000 0.499 12 S N 2.813 118.729 115.700 0.360 0.000 2.612 12 S HA -0.058 4.820 4.470 0.488 -0.116 0.253 12 S C 1.497 176.370 174.600 0.453 0.000 1.346 12 S CA -1.214 57.219 58.200 0.388 0.000 0.976 12 S CB 1.400 64.682 63.200 0.137 0.000 0.949 12 S HN 0.136 8.579 8.310 0.223 0.000 0.584 13 S N 1.223 117.244 115.700 0.534 0.000 2.462 13 S HA -0.342 4.205 4.470 0.128 0.000 0.243 13 S C 1.680 176.338 174.600 0.097 0.000 1.003 13 S CA 3.175 61.555 58.200 0.299 0.000 0.970 13 S CB -0.609 62.776 63.200 0.308 0.000 0.762 13 S HN 0.663 9.287 8.310 0.524 0.000 0.510 14 S N 0.937 116.702 115.700 0.109 0.000 2.425 14 S HA -0.137 4.346 4.470 0.021 0.000 0.225 14 S C 1.745 176.369 174.600 0.040 0.000 1.024 14 S CA 2.069 60.299 58.200 0.051 0.000 0.951 14 S CB -0.055 63.174 63.200 0.049 0.000 0.796 14 S HN -0.575 7.767 8.310 0.151 0.059 0.498 15 D N 1.889 122.341 120.400 0.086 0.000 2.162 15 D HA -0.080 4.598 4.640 0.064 0.000 0.205 15 D C 2.005 178.300 176.300 -0.008 0.000 0.964 15 D CA 3.474 57.526 54.000 0.086 0.000 0.847 15 D CB 0.331 41.265 40.800 0.224 0.000 0.988 15 D HN 0.072 8.388 8.370 0.145 0.141 0.480 16 V N -0.127 119.744 119.914 -0.071 0.000 2.252 16 V HA -0.509 3.435 4.120 -0.293 0.000 0.249 16 V C 1.657 177.641 176.094 -0.185 0.000 1.056 16 V CA 3.722 65.889 62.300 -0.222 0.000 1.022 16 V CB -0.646 30.969 31.823 -0.347 0.000 0.641 16 V HN 0.150 8.340 8.190 -0.001 0.000 0.445 17 S N -1.101 114.508 115.700 -0.151 0.000 2.393 17 S HA -0.512 3.994 4.470 -0.213 -0.164 0.235 17 S C 1.930 176.427 174.600 -0.171 0.000 1.061 17 S CA 4.254 62.353 58.200 -0.167 0.000 1.129 17 S CB -0.561 62.568 63.200 -0.119 0.000 1.011 17 S HN -0.500 7.672 8.310 -0.113 0.070 0.436 18 T N 2.822 117.311 114.554 -0.109 0.000 2.624 18 T HA -0.361 3.933 4.350 -0.093 0.000 0.268 18 T C 1.657 176.298 174.700 -0.099 0.000 1.041 18 T CA 4.155 66.205 62.100 -0.084 0.000 1.159 18 T CB -0.422 68.428 68.868 -0.030 0.000 0.863 18 T HN -0.552 7.642 8.240 -0.077 0.000 0.434 19 A N 0.924 123.698 122.820 -0.077 0.000 1.902 19 A HA -0.256 4.144 4.320 0.133 0.000 0.217 19 A C 2.449 179.908 177.584 -0.208 0.000 1.181 19 A CA 2.805 54.851 52.037 0.016 0.000 0.623 19 A CB -0.669 18.355 19.000 0.041 0.000 0.818 19 A HN -0.165 7.853 8.150 -0.086 0.080 0.443 20 Q N -0.219 119.378 119.800 -0.337 0.000 2.002 20 Q HA -0.468 3.356 4.340 -0.860 0.000 0.204 20 Q C 2.591 178.189 176.000 -0.669 0.000 0.988 20 Q CA 2.996 58.407 55.803 -0.653 0.000 0.843 20 Q CB -0.167 28.237 28.738 -0.556 0.000 0.908 20 Q HN 0.264 8.177 8.270 -0.265 0.199 0.420 21 A N -1.656 120.915 122.820 -0.416 0.000 2.023 21 A HA -0.462 3.697 4.320 -0.268 0.000 0.223 21 A C 1.425 178.814 177.584 -0.324 0.000 1.180 21 A CA 3.115 54.975 52.037 -0.296 0.000 0.659 21 A CB -0.815 18.067 19.000 -0.196 0.000 0.817 21 A HN 0.764 8.602 8.150 -0.336 0.110 0.466 22 A N -2.413 120.125 122.820 -0.471 0.000 1.840 22 A HA -0.208 3.896 4.320 -0.361 0.000 0.214 22 A C 2.129 179.120 177.584 -0.988 0.000 1.198 22 A CA 2.928 54.603 52.037 -0.602 0.000 0.608 22 A CB -0.629 18.084 19.000 -0.478 0.000 0.839 22 A HN -0.501 7.241 8.150 -0.455 0.135 0.443 23 G N -1.533 106.318 108.800 -1.582 0.000 2.440 23 G HA2 -0.340 2.777 3.960 -1.405 0.000 0.218 23 G HA3 -0.340 2.904 3.960 -1.193 0.000 0.218 23 G C 1.232 175.885 174.900 -0.411 0.000 1.154 23 G CA 1.932 46.281 45.100 -1.252 0.000 0.767 23 G HN -0.527 6.659 8.290 -1.746 0.056 0.552 24 Y N 3.469 123.400 120.300 -0.616 0.000 2.070 24 Y HA -0.448 4.370 4.550 0.447 0.000 0.279 24 Y C 1.874 177.765 175.900 -0.016 0.000 1.134 24 Y CA 3.961 62.029 58.100 -0.054 0.000 1.113 24 Y CB 0.227 38.590 38.460 -0.161 0.000 0.981 24 Y HN 0.426 8.189 8.280 -0.665 0.118 0.487 25 K N -0.288 120.138 120.400 0.043 0.000 2.030 25 K HA -0.452 4.128 4.320 0.039 -0.237 0.222 25 K C 2.464 179.025 176.600 -0.066 0.000 1.056 25 K CA 2.813 59.090 56.287 -0.016 0.000 0.957 25 K CB -0.768 31.697 32.500 -0.058 0.000 0.727 25 K HN -0.240 7.912 8.250 0.013 0.106 0.452 26 L N -3.246 117.910 121.223 -0.111 0.000 2.079 26 L HA -0.345 3.963 4.340 -0.055 0.000 0.210 26 L C 1.074 177.927 176.870 -0.029 0.000 1.081 26 L CA 3.393 58.190 54.840 -0.071 0.000 0.752 26 L CB -0.190 41.816 42.059 -0.089 0.000 0.896 26 L HN -0.192 7.920 8.230 -0.197 0.000 0.433 27 H N 0.351 119.345 119.070 -0.127 0.000 2.299 27 H HA -0.247 4.229 4.556 -0.133 0.000 0.302 27 H C 2.746 177.960 175.328 -0.191 0.000 1.078 27 H CA 3.258 59.213 56.048 -0.155 0.000 1.323 27 H CB 0.058 29.744 29.762 -0.128 0.000 1.381 27 H HN 0.123 8.202 8.280 0.043 0.227 0.498 28 E N -1.011 119.001 120.200 -0.314 0.000 2.209 28 E HA -0.289 3.780 4.350 -0.468 0.000 0.196 28 E C 1.480 177.948 176.600 -0.220 0.000 0.993 28 E CA 2.486 58.690 56.400 -0.326 0.000 0.819 28 E CB -0.441 29.140 29.700 -0.198 0.000 0.745 28 E HN 0.838 8.949 8.360 -0.194 0.133 0.477 29 D N -3.105 117.201 120.400 -0.156 0.000 2.333 29 D HA 0.048 4.630 4.640 -0.096 0.000 0.208 29 D C 0.366 176.601 176.300 -0.108 0.000 0.984 29 D CA 0.461 54.398 54.000 -0.104 0.000 0.873 29 D CB 0.361 41.123 40.800 -0.063 0.000 0.935 29 D HN -0.390 7.755 8.370 -0.135 0.144 0.521 30 G N -0.967 107.744 108.800 -0.147 0.000 2.147 30 G HA2 -0.423 3.489 3.960 -0.159 0.000 0.244 30 G HA3 -0.423 3.466 3.960 -0.118 0.000 0.244 30 G C -0.113 174.765 174.900 -0.037 0.000 1.005 30 G CA 0.309 45.338 45.100 -0.119 0.000 0.713 30 G HN -0.168 7.804 8.290 -0.194 0.202 0.515 31 E N -0.846 119.346 120.200 -0.013 0.000 2.302 31 E HA 0.367 4.730 4.350 0.021 0.000 0.255 31 E C -1.334 175.316 176.600 0.083 0.000 1.099 31 E CA -1.290 55.125 56.400 0.025 0.000 0.929 31 E CB 2.166 31.875 29.700 0.014 0.000 1.203 31 E HN 0.360 8.581 8.360 -0.030 0.121 0.459 32 T N -4.683 109.936 114.554 0.107 0.000 2.858 32 T HA 0.844 5.542 4.350 0.256 -0.194 0.285 32 T C -0.770 174.040 174.700 0.185 0.000 1.052 32 T CA -2.644 59.568 62.100 0.186 0.000 1.009 32 T CB 2.945 71.917 68.868 0.173 0.000 1.241 32 T HN -0.055 8.232 8.240 0.077 0.000 0.542 33 V N -1.835 118.224 119.914 0.241 0.000 2.569 33 V HA 0.340 4.506 4.120 0.077 0.000 0.301 33 V C -1.010 175.044 176.094 -0.067 0.000 1.044 33 V CA -1.849 60.530 62.300 0.131 0.000 0.874 33 V CB 2.104 34.136 31.823 0.348 0.000 1.002 33 V HN -0.181 8.198 8.190 0.316 0.000 0.424 34 G N 6.265 114.980 108.800 -0.142 0.000 2.499 34 G HA2 -0.247 3.592 3.960 -0.202 0.000 0.232 34 G HA3 -0.247 3.601 3.960 -0.316 -0.078 0.232 34 G C -0.421 174.428 174.900 -0.085 0.000 1.251 34 G CA 0.611 45.593 45.100 -0.198 0.000 0.917 34 G HN 0.126 8.356 8.290 -0.100 0.000 0.580 35 S N 3.182 118.834 115.700 -0.080 0.000 2.517 35 S HA -0.014 4.445 4.470 -0.018 0.000 0.214 35 S C -0.210 174.390 174.600 0.000 0.000 0.991 35 S CA 0.502 58.684 58.200 -0.031 0.000 0.906 35 S CB 0.241 63.423 63.200 -0.029 0.000 0.789 35 S HN 0.179 8.421 8.310 -0.113 0.000 0.513 36 N N 2.658 121.351 118.700 -0.013 0.000 2.385 36 N HA 0.016 4.801 4.740 0.075 0.000 0.291 36 N C -0.636 174.993 175.510 0.199 0.000 1.298 36 N CA -0.067 53.022 53.050 0.065 0.000 0.955 36 N CB 1.144 39.553 38.487 -0.130 0.000 1.096 36 N HN -0.580 7.716 8.380 -0.073 0.040 0.543 37 S N -0.729 115.220 115.700 0.415 0.000 2.558 37 S HA 0.174 4.804 4.470 0.267 0.000 0.238 37 S C -1.589 173.372 174.600 0.602 0.000 1.183 37 S CA -0.300 58.118 58.200 0.363 0.000 1.185 37 S CB -0.573 62.724 63.200 0.162 0.000 1.003 37 S HN 0.117 8.802 8.310 0.625 0.000 0.478 38 Y N 2.508 123.022 120.300 0.356 0.000 2.352 38 Y HA 0.392 5.267 4.550 0.542 0.000 0.326 38 Y C -1.557 174.659 175.900 0.526 0.000 1.166 38 Y CA -2.128 56.263 58.100 0.485 0.000 1.182 38 Y CB 0.415 39.132 38.460 0.429 0.000 1.216 38 Y HN -0.561 8.179 8.280 0.767 0.000 0.474 39 P HA 0.192 4.966 4.420 0.437 -0.091 0.297 39 P C -1.294 176.107 177.300 0.168 0.000 1.303 39 P CA -0.639 62.719 63.100 0.430 0.000 0.753 39 P CB 1.665 33.649 31.700 0.473 0.000 1.281 40 H N -7.359 111.648 119.070 -0.105 0.000 2.951 40 H HA 0.028 4.441 4.556 -0.239 0.000 0.292 40 H C -1.789 173.464 175.328 -0.125 0.000 1.412 40 H CA -1.004 54.941 56.048 -0.172 0.000 1.206 40 H CB 0.490 30.184 29.762 -0.113 0.000 1.862 40 H HN -0.319 7.764 8.280 -0.328 0.000 0.502 41 K N 1.368 121.817 120.400 0.080 0.000 2.552 41 K HA -0.230 4.394 4.320 0.218 -0.173 0.276 41 K C -1.039 175.659 176.600 0.163 0.000 0.960 41 K CA 2.113 58.488 56.287 0.147 0.000 0.961 41 K CB 0.336 32.910 32.500 0.124 0.000 0.902 41 K HN 0.354 8.660 8.250 0.092 0.000 0.515 42 Y N 2.454 122.756 120.300 0.003 0.000 2.825 42 Y HA 0.054 4.725 4.550 0.010 -0.115 0.259 42 Y C -2.063 173.854 175.900 0.029 0.000 1.113 42 Y CA -0.969 57.122 58.100 -0.015 0.000 1.241 42 Y CB 1.516 39.910 38.460 -0.110 0.000 1.331 42 Y HN 0.107 8.532 8.280 0.241 0.000 0.570 43 N N 2.006 120.716 118.700 0.017 0.000 2.822 43 N HA -0.442 4.331 4.740 0.056 0.000 0.307 43 N C -1.375 173.919 175.510 -0.361 0.000 1.153 43 N CA 1.190 54.157 53.050 -0.139 0.000 0.852 43 N CB -0.363 37.916 38.487 -0.347 0.000 1.039 43 N HN 0.173 8.591 8.380 0.062 0.000 0.597 44 N N -0.814 117.875 118.700 -0.018 0.000 2.202 44 N HA -0.283 4.178 4.740 -0.546 -0.048 0.218 44 N C -1.452 174.084 175.510 0.044 0.000 1.328 44 N CA 1.358 54.343 53.050 -0.109 0.000 0.884 44 N CB 0.503 38.930 38.487 -0.100 0.000 1.106 44 N HN -0.177 8.518 8.380 0.526 0.000 0.439 45 Y N -2.499 117.875 120.300 0.123 0.000 2.677 45 Y HA -0.154 4.423 4.550 0.045 0.000 0.323 45 Y C 0.469 176.397 175.900 0.046 0.000 0.887 45 Y CA 1.330 59.468 58.100 0.064 0.000 0.888 45 Y CB 0.377 38.853 38.460 0.026 0.000 1.383 45 Y HN 0.117 8.706 8.280 0.515 0.000 0.549 46 E N 0.358 120.722 120.200 0.273 0.000 2.301 46 E HA -0.247 4.129 4.350 0.044 0.000 0.202 46 E C 0.571 177.075 176.600 -0.161 0.000 1.017 46 E CA 1.583 58.006 56.400 0.038 0.000 0.831 46 E CB -0.229 29.502 29.700 0.051 0.000 0.742 46 E HN 0.192 8.795 8.360 0.405 0.000 0.491 47 G N -3.471 105.234 108.800 -0.158 0.000 2.610 47 G HA2 -0.278 3.632 3.960 -0.084 0.000 0.136 47 G HA3 -0.278 3.559 3.960 -0.205 0.000 0.136 47 G C -1.794 172.896 174.900 -0.351 0.000 1.070 47 G CA -0.396 44.583 45.100 -0.202 0.000 0.812 47 G HN -0.297 7.966 8.290 0.048 0.056 0.495 48 F N -0.179 119.646 119.950 -0.209 0.000 2.408 48 F HA 0.127 4.564 4.527 -0.150 0.000 0.344 48 F C -0.106 175.466 175.800 -0.381 0.000 1.112 48 F CA -1.333 56.435 58.000 -0.388 0.000 1.096 48 F CB 1.926 40.310 39.000 -1.027 0.000 1.129 48 F HN -0.429 7.896 8.300 0.041 0.000 0.486 49 D N 6.047 126.475 120.400 0.046 0.000 2.741 49 D HA 0.055 4.725 4.640 0.051 0.000 0.233 49 D C -0.935 175.520 176.300 0.258 0.000 1.160 49 D CA -0.662 53.400 54.000 0.103 0.000 1.003 49 D CB -1.493 39.372 40.800 0.109 0.000 1.064 49 D HN 0.553 9.005 8.370 0.136 0.000 0.503 50 F N 3.171 123.121 119.950 -0.000 0.000 2.468 50 F HA 0.092 4.741 4.527 -0.132 -0.202 0.356 50 F C 1.968 177.746 175.800 -0.037 0.000 1.167 50 F CA -2.903 55.003 58.000 -0.157 0.000 1.135 50 F CB -0.714 37.908 39.000 -0.630 0.000 1.197 50 F HN -0.619 7.622 8.300 -0.028 0.042 0.569 51 S N 6.875 122.678 115.700 0.172 0.000 2.954 51 S HA -0.080 4.473 4.470 0.139 0.000 0.234 51 S C -0.884 173.780 174.600 0.107 0.000 0.978 51 S CA 0.253 58.529 58.200 0.127 0.000 1.045 51 S CB -1.553 61.707 63.200 0.099 0.000 0.807 51 S HN 0.432 8.840 8.310 0.164 0.000 0.508 52 V N -4.408 115.593 119.914 0.146 0.000 3.074 52 V HA 0.312 4.496 4.120 0.107 0.000 0.314 52 V C -1.250 175.054 176.094 0.351 0.000 1.117 52 V CA -2.261 60.136 62.300 0.161 0.000 1.014 52 V CB 3.613 35.467 31.823 0.051 0.000 1.057 52 V HN -0.588 7.557 8.190 0.185 0.156 0.438 53 S N 0.614 116.437 115.700 0.206 0.000 2.585 53 S HA 0.114 4.669 4.470 0.142 0.000 0.277 53 S C 0.254 174.806 174.600 -0.080 0.000 1.241 53 S CA -0.566 57.693 58.200 0.099 0.000 1.041 53 S CB 1.099 64.311 63.200 0.019 0.000 0.987 53 S HN -0.070 8.310 8.310 0.116 0.000 0.512 54 S N 4.748 120.186 115.700 -0.438 0.000 2.617 54 S HA 0.162 4.012 4.470 -1.124 -0.055 0.259 54 S C -1.633 172.732 174.600 -0.393 0.000 1.301 54 S CA -1.400 56.335 58.200 -0.775 0.000 0.984 54 S CB -0.220 62.477 63.200 -0.837 0.000 0.954 54 S HN 0.015 8.118 8.310 -0.346 0.000 0.572 55 P HA 0.183 4.270 4.420 -0.554 0.000 0.276 55 P C -2.244 174.653 177.300 -0.671 0.000 1.244 55 P CA -0.491 62.329 63.100 -0.467 0.000 0.801 55 P CB 0.535 32.157 31.700 -0.130 0.000 1.006 56 Y N -2.684 117.439 120.300 -0.293 0.000 2.326 56 Y HA 0.330 4.628 4.550 -0.624 -0.122 0.337 56 Y C -0.342 175.376 175.900 -0.302 0.000 1.023 56 Y CA -2.554 55.324 58.100 -0.370 0.000 1.143 56 Y CB 1.220 39.700 38.460 0.034 0.000 1.183 56 Y HN 0.030 8.146 8.280 -0.275 0.000 0.485 57 Y N 1.074 121.000 120.300 -0.623 0.000 2.331 57 Y HA 0.349 4.741 4.550 -0.549 -0.171 0.338 57 Y C 0.007 175.570 175.900 -0.562 0.000 0.992 57 Y CA -4.030 53.536 58.100 -0.889 0.000 1.121 57 Y CB 1.233 38.419 38.460 -2.123 0.000 1.184 57 Y HN 1.528 9.030 8.280 -0.941 0.213 0.469 58 E N 2.805 122.857 120.200 -0.247 0.000 2.249 58 E HA 0.414 4.649 4.350 -0.390 -0.119 0.280 58 E C -1.676 174.895 176.600 -0.048 0.000 1.016 58 E CA -1.225 54.988 56.400 -0.312 0.000 0.830 58 E CB 2.184 31.652 29.700 -0.386 0.000 1.081 58 E HN 0.979 9.054 8.360 -0.312 0.097 0.395 59 W N 2.512 123.716 121.300 -0.160 0.000 3.217 59 W HA 0.617 5.340 4.660 0.106 0.000 0.323 59 W C -3.258 173.204 176.519 -0.096 0.000 1.216 59 W CA -2.277 55.062 57.345 -0.009 0.000 1.194 59 W CB 3.739 33.224 29.460 0.043 0.000 1.397 59 W HN 1.419 9.445 8.180 -0.048 0.126 0.537 60 P HA 0.121 4.204 4.420 -0.561 0.000 0.274 60 P C -2.217 174.662 177.300 -0.702 0.000 1.231 60 P CA -0.730 61.848 63.100 -0.870 0.000 0.790 60 P CB 1.113 32.068 31.700 -1.243 0.000 0.951 61 I N 0.987 121.309 120.570 -0.412 0.000 2.410 61 I HA 0.094 4.182 4.170 -0.137 0.000 0.286 61 I C -1.526 174.507 176.117 -0.140 0.000 1.009 61 I CA -1.585 59.562 61.300 -0.255 0.000 1.111 61 I CB 2.245 39.987 38.000 -0.429 0.000 1.262 61 I HN -0.365 7.614 8.210 -0.385 0.000 0.443 62 L N 8.586 129.789 121.223 -0.034 0.000 2.281 62 L HA 0.246 4.587 4.340 0.001 0.000 0.285 62 L C 0.849 177.787 176.870 0.114 0.000 1.074 62 L CA -0.633 54.227 54.840 0.034 0.000 0.817 62 L CB 0.443 42.544 42.059 0.070 0.000 1.168 62 L HN 0.619 8.858 8.230 0.015 0.000 0.434 63 S N 5.014 120.800 115.700 0.144 0.000 2.493 63 S HA -0.206 4.455 4.470 0.318 0.000 0.243 63 S C 0.744 175.413 174.600 0.115 0.000 0.991 63 S CA 2.179 60.485 58.200 0.176 0.000 0.957 63 S CB -0.328 62.932 63.200 0.101 0.000 0.756 63 S HN 0.698 9.071 8.310 0.106 0.000 0.521 64 S N -1.205 114.550 115.700 0.092 0.000 2.503 64 S HA -0.003 4.503 4.470 0.060 0.000 0.217 64 S C -0.376 174.270 174.600 0.077 0.000 0.999 64 S CA 0.719 58.962 58.200 0.071 0.000 0.914 64 S CB 0.506 63.742 63.200 0.059 0.000 0.782 64 S HN -0.334 7.952 8.310 0.088 0.077 0.520 65 G N 1.796 110.653 108.800 0.095 0.000 2.204 65 G HA2 -0.363 3.675 3.960 0.092 0.000 0.244 65 G HA3 -0.363 3.643 3.960 0.076 0.000 0.244 65 G C -1.648 173.299 174.900 0.079 0.000 1.062 65 G CA 0.323 45.475 45.100 0.086 0.000 0.798 65 G HN 0.195 8.360 8.290 0.108 0.190 0.496 66 D N -0.853 119.606 120.400 0.099 0.000 2.616 66 D HA 0.219 4.911 4.640 0.087 0.000 0.260 66 D C -0.956 175.454 176.300 0.183 0.000 1.158 66 D CA -1.209 52.858 54.000 0.112 0.000 1.085 66 D CB 2.605 43.466 40.800 0.102 0.000 1.222 66 D HN -0.529 7.903 8.370 0.104 0.000 0.626 67 V N 0.158 120.198 119.914 0.209 0.000 2.311 67 V HA 0.028 4.464 4.120 0.525 0.000 0.275 67 V C -0.572 175.774 176.094 0.420 0.000 1.022 67 V CA -1.461 61.061 62.300 0.370 0.000 0.830 67 V CB 0.247 32.205 31.823 0.226 0.000 1.012 67 V HN 0.121 8.403 8.190 0.154 0.000 0.452 68 Y N 10.964 131.448 120.300 0.306 0.000 2.844 68 Y HA -0.294 4.235 4.550 -0.036 0.000 0.350 68 Y C -0.727 175.239 175.900 0.110 0.000 1.277 68 Y CA 1.042 59.136 58.100 -0.010 0.000 1.478 68 Y CB 0.839 38.968 38.460 -0.552 0.000 1.346 68 Y HN 0.094 8.760 8.280 0.643 0.000 0.660 69 S N -0.206 115.066 115.700 -0.713 0.000 2.584 69 S HA 0.081 4.344 4.470 -0.345 0.000 0.189 69 S C -1.682 172.479 174.600 -0.731 0.000 0.869 69 S CA -0.469 57.424 58.200 -0.513 0.000 1.097 69 S CB 1.677 64.776 63.200 -0.169 0.000 1.677 69 S HN 0.143 7.740 8.310 -1.189 0.000 0.460 70 G N -0.466 107.478 108.800 -1.427 0.000 2.634 70 G HA2 0.053 3.762 3.960 -0.418 0.000 0.309 70 G HA3 0.053 3.673 3.960 -0.566 0.000 0.309 70 G C -2.189 172.414 174.900 -0.494 0.000 1.299 70 G CA 0.277 44.912 45.100 -0.775 0.000 0.798 70 G HN -0.916 5.826 8.290 -2.580 0.000 0.490 71 G N -4.441 104.294 108.800 -0.109 0.000 2.673 71 G HA2 0.131 3.963 3.960 -0.214 0.000 0.208 71 G HA3 0.131 4.043 3.960 -0.081 0.000 0.208 71 G C -0.931 173.966 174.900 -0.006 0.000 1.128 71 G CA 0.378 45.429 45.100 -0.081 0.000 0.805 71 G HN 0.043 8.285 8.290 -0.080 0.000 0.526 72 S N 0.140 115.908 115.700 0.113 0.000 2.457 72 S HA 0.466 4.890 4.470 -0.077 0.000 0.216 72 S C -1.277 173.319 174.600 -0.006 0.000 1.392 72 S CA -2.946 55.261 58.200 0.012 0.000 1.102 72 S CB 1.073 64.274 63.200 0.001 0.000 1.114 72 S HN -0.462 7.925 8.310 0.128 0.000 0.484 73 P HA 0.104 4.157 4.420 -0.611 0.000 0.215 73 P C -0.691 176.352 177.300 -0.428 0.000 1.160 73 P CA -0.092 62.423 63.100 -0.976 0.000 0.869 73 P CB 0.880 31.262 31.700 -2.198 0.000 0.782 74 G N -2.990 105.588 108.800 -0.370 0.000 2.361 74 G HA2 -0.081 3.772 3.960 -0.178 0.000 0.305 74 G HA3 -0.081 3.776 3.960 -0.172 0.000 0.305 74 G C -0.838 173.920 174.900 -0.238 0.000 1.367 74 G CA -0.786 44.177 45.100 -0.228 0.000 0.951 74 G HN -0.729 7.311 8.290 -0.418 0.000 0.615 75 A N 0.302 123.041 122.820 -0.135 0.000 1.892 75 A HA -0.282 3.907 4.320 -0.219 0.000 0.218 75 A C -0.250 177.392 177.584 0.097 0.000 1.188 75 A CA 1.791 53.819 52.037 -0.015 0.000 0.631 75 A CB 0.072 19.152 19.000 0.132 0.000 0.822 75 A HN 0.367 8.472 8.150 -0.075 0.000 0.447 76 D N -0.731 119.697 120.400 0.046 0.000 2.487 76 D HA -0.056 4.779 4.640 0.120 -0.123 0.243 76 D C -0.424 175.810 176.300 -0.110 0.000 1.154 76 D CA 1.304 55.330 54.000 0.043 0.000 0.876 76 D CB -0.550 40.313 40.800 0.105 0.000 1.161 76 D HN -0.185 8.201 8.370 0.027 0.000 0.478 77 R N 1.173 121.574 120.500 -0.165 0.000 2.566 77 R HA 0.314 4.576 4.340 -0.338 -0.125 0.271 77 R C -2.202 173.864 176.300 -0.390 0.000 1.071 77 R CA -1.190 54.717 56.100 -0.321 0.000 0.915 77 R CB 4.222 34.264 30.300 -0.431 0.000 1.228 77 R HN 0.739 8.944 8.270 -0.110 0.000 0.449 78 V N -0.762 118.940 119.914 -0.354 0.000 2.547 78 V HA 0.445 4.287 4.120 -0.464 0.000 0.299 78 V C -2.079 173.805 176.094 -0.350 0.000 1.040 78 V CA -3.159 58.922 62.300 -0.365 0.000 0.913 78 V CB 1.712 33.370 31.823 -0.275 0.000 0.992 78 V HN 1.207 9.111 8.190 -0.277 0.120 0.449 79 V N 4.122 123.714 119.914 -0.537 0.000 2.604 79 V HA 0.981 5.095 4.120 -0.369 -0.215 0.305 79 V C -0.217 175.632 176.094 -0.409 0.000 1.043 79 V CA -1.800 60.117 62.300 -0.639 0.000 0.888 79 V CB 2.444 33.434 31.823 -1.389 0.000 0.995 79 V HN -0.247 7.568 8.190 -0.625 0.000 0.429 80 F N 4.582 124.256 119.950 -0.460 0.000 3.168 80 F HA 0.676 5.027 4.527 -0.424 -0.078 0.330 80 F C -2.549 173.065 175.800 -0.310 0.000 1.220 80 F CA -2.096 55.702 58.000 -0.336 0.000 0.960 80 F CB 1.861 40.751 39.000 -0.184 0.000 1.501 80 F HN 1.363 9.392 8.300 -0.204 0.149 0.521 81 N N -1.322 117.115 118.700 -0.440 0.000 3.379 81 N HA 0.426 4.250 4.740 -1.783 -0.154 0.350 81 N C -0.960 174.216 175.510 -0.557 0.000 1.553 81 N CA -0.925 51.560 53.050 -0.942 0.000 0.712 81 N CB 3.142 41.405 38.487 -0.374 0.000 1.880 81 N HN -0.294 8.172 8.380 0.143 0.000 0.648 82 E N -1.734 118.243 120.200 -0.372 0.000 2.403 82 E HA -0.063 4.627 4.350 0.567 0.000 0.188 82 E C -0.770 176.141 176.600 0.519 0.000 1.056 82 E CA 0.493 57.097 56.400 0.340 0.000 0.892 82 E CB -0.154 29.784 29.700 0.397 0.000 1.049 82 E HN 0.362 8.411 8.360 -0.517 0.000 0.465 83 N N -3.834 115.173 118.700 0.511 0.000 2.463 83 N HA -0.128 4.814 4.740 0.337 0.000 0.183 83 N C -0.642 174.884 175.510 0.025 0.000 1.064 83 N CA 0.682 53.916 53.050 0.306 0.000 0.879 83 N CB 1.098 39.644 38.487 0.097 0.000 1.148 83 N HN 0.037 8.538 8.380 0.360 0.096 0.451 84 N N -4.528 114.052 118.700 -0.200 0.000 3.222 84 N HA -0.292 3.471 4.740 -1.628 0.000 0.225 84 N C -2.162 173.151 175.510 -0.329 0.000 1.031 84 N CA 0.215 52.710 53.050 -0.925 0.000 0.971 84 N CB -2.008 35.901 38.487 -0.963 0.000 1.083 84 N HN -0.753 7.827 8.380 0.333 0.000 0.527 85 Q N -2.626 117.119 119.800 -0.092 0.000 2.199 85 Q HA 0.237 4.503 4.340 -0.123 0.000 0.205 85 Q C -1.500 174.458 176.000 -0.070 0.000 1.001 85 Q CA -1.362 54.392 55.803 -0.082 0.000 1.019 85 Q CB 2.646 31.355 28.738 -0.048 0.000 1.132 85 Q HN -0.437 7.848 8.270 0.025 0.000 0.530 86 L N -3.304 117.834 121.223 -0.143 0.000 2.381 86 L HA 0.501 4.845 4.340 -0.197 -0.122 0.274 86 L C -1.642 174.991 176.870 -0.396 0.000 0.988 86 L CA -1.132 53.559 54.840 -0.248 0.000 0.824 86 L CB 2.794 44.685 42.059 -0.281 0.000 1.263 86 L HN -0.074 8.078 8.230 -0.130 0.000 0.410 87 A N 2.323 124.724 122.820 -0.698 0.000 1.929 87 A HA -0.088 3.635 4.320 -0.994 0.000 0.216 87 A C -0.489 176.502 177.584 -0.987 0.000 1.176 87 A CA 2.325 53.553 52.037 -1.348 0.000 0.628 87 A CB 0.973 18.371 19.000 -2.669 0.000 0.816 87 A HN 1.339 8.966 8.150 -0.655 0.130 0.444 88 G N -4.602 103.730 108.800 -0.781 0.000 2.566 88 G HA2 -0.009 3.641 3.960 -0.517 0.000 0.138 88 G HA3 -0.009 3.873 3.960 -0.131 0.000 0.138 88 G C -2.867 171.648 174.900 -0.640 0.000 1.133 88 G CA 0.186 44.987 45.100 -0.498 0.000 1.037 88 G HN -0.759 7.045 8.290 -0.809 0.000 0.491 89 V N 0.674 120.405 119.914 -0.305 0.000 2.568 89 V HA 0.452 4.483 4.120 -0.367 -0.131 0.276 89 V C -1.456 174.672 176.094 0.058 0.000 1.002 89 V CA -1.396 60.777 62.300 -0.212 0.000 0.879 89 V CB 1.520 33.270 31.823 -0.122 0.000 1.040 89 V HN 0.016 8.210 8.190 0.008 0.000 0.457 90 I N 1.912 122.459 120.570 -0.038 0.000 2.934 90 I HA 0.937 5.525 4.170 0.399 -0.179 0.315 90 I C -1.529 174.727 176.117 0.231 0.000 0.997 90 I CA -2.181 59.226 61.300 0.179 0.000 1.184 90 I CB 2.660 40.671 38.000 0.018 0.000 1.400 90 I HN 0.744 8.797 8.210 -0.263 0.000 0.549 91 T N -0.350 114.484 114.554 0.467 0.000 2.886 91 T HA 0.333 5.268 4.350 0.449 -0.316 0.330 91 T C -0.472 174.567 174.700 0.565 0.000 1.488 91 T CA -1.596 60.780 62.100 0.460 0.000 1.054 91 T CB 1.944 70.988 68.868 0.293 0.000 1.348 91 T HN 0.013 8.619 8.240 0.578 -0.019 0.489 92 H N 3.584 122.817 119.070 0.272 0.000 2.572 92 H HA 0.013 4.773 4.556 0.082 -0.155 0.278 92 H C 0.437 175.823 175.328 0.096 0.000 1.050 92 H CA -0.032 56.089 56.048 0.122 0.000 1.168 92 H CB -0.034 29.754 29.762 0.043 0.000 1.316 92 H HN 0.273 8.722 8.280 0.487 0.123 0.610 93 T N 3.767 118.460 114.554 0.231 0.000 2.866 93 T HA -0.309 4.119 4.350 0.130 0.000 0.241 93 T C 0.277 175.037 174.700 0.100 0.000 1.018 93 T CA 1.830 64.019 62.100 0.148 0.000 1.368 93 T CB -1.269 67.686 68.868 0.146 0.000 1.025 93 T HN -0.403 7.874 8.240 0.277 0.130 0.575 94 G N 4.809 113.653 108.800 0.075 0.000 2.450 94 G HA2 -0.344 3.631 3.960 0.026 0.000 0.302 94 G HA3 -0.344 3.637 3.960 0.035 0.000 0.302 94 G C -0.340 174.574 174.900 0.022 0.000 0.957 94 G CA 0.722 45.845 45.100 0.038 0.000 1.005 94 G HN -0.017 8.326 8.290 0.085 -0.003 0.514 95 A N -2.330 120.499 122.820 0.016 0.000 2.186 95 A HA -0.188 4.153 4.320 0.035 0.000 0.219 95 A C 0.469 178.036 177.584 -0.029 0.000 1.159 95 A CA 0.939 52.979 52.037 0.004 0.000 0.680 95 A CB 0.481 19.476 19.000 -0.008 0.000 0.787 95 A HN -0.635 7.413 8.150 0.023 0.115 0.467 96 S N -5.618 110.058 115.700 -0.041 0.000 4.018 96 S HA -0.215 4.239 4.470 -0.027 0.000 0.314 96 S C -0.757 173.803 174.600 -0.066 0.000 1.088 96 S CA 0.292 58.468 58.200 -0.040 0.000 0.854 96 S CB -1.343 61.840 63.200 -0.028 0.000 0.847 96 S HN -0.213 8.008 8.310 -0.037 0.067 0.558 97 G N -0.209 108.535 108.800 -0.093 0.000 2.348 97 G HA2 -0.215 3.700 3.960 -0.076 0.000 0.199 97 G HA3 -0.215 3.686 3.960 -0.098 0.000 0.199 97 G C -2.012 172.744 174.900 -0.239 0.000 1.235 97 G CA -0.329 44.702 45.100 -0.115 0.000 1.264 97 G HN -0.078 8.161 8.290 -0.085 0.000 0.543 98 N N 2.739 121.280 118.700 -0.266 0.000 2.322 98 N HA 0.051 4.423 4.740 -0.612 0.000 0.194 98 N C -1.062 174.046 175.510 -0.669 0.000 1.126 98 N CA -0.734 52.041 53.050 -0.459 0.000 0.845 98 N CB 0.129 38.494 38.487 -0.203 0.000 0.976 98 N HN 0.202 8.477 8.380 -0.175 0.000 0.475 99 N N -1.486 116.947 118.700 -0.444 0.000 2.444 99 N HA -0.098 4.511 4.740 -0.218 0.000 0.255 99 N C -1.329 173.968 175.510 -0.357 0.000 1.255 99 N CA 0.132 53.011 53.050 -0.284 0.000 0.933 99 N CB 0.791 39.228 38.487 -0.084 0.000 1.143 99 N HN -0.533 7.579 8.380 -0.314 0.080 0.453 100 F N -2.612 117.440 119.950 0.169 0.000 2.557 100 F HA 0.192 4.996 4.527 0.256 -0.123 0.336 100 F C -0.079 176.021 175.800 0.500 0.000 1.058 100 F CA -0.972 57.241 58.000 0.355 0.000 0.988 100 F CB 3.433 42.728 39.000 0.492 0.000 1.275 100 F HN -0.025 8.480 8.300 0.343 0.000 0.488 101 V N -4.877 115.499 119.914 0.770 0.000 2.882 101 V HA 0.293 4.596 4.120 0.305 0.000 0.295 101 V C -1.858 174.550 176.094 0.524 0.000 1.273 101 V CA -2.577 60.012 62.300 0.481 0.000 0.949 101 V CB 2.619 34.565 31.823 0.204 0.000 1.071 101 V HN -0.340 8.421 8.190 0.789 -0.097 0.432 102 E N 2.408 122.922 120.200 0.524 0.000 2.558 102 E HA -0.219 4.517 4.350 0.491 -0.091 0.255 102 E C 0.079 176.859 176.600 0.301 0.000 0.968 102 E CA 0.521 57.189 56.400 0.446 0.000 0.939 102 E CB -1.097 28.849 29.700 0.409 0.000 0.921 102 E HN -0.024 8.520 8.360 0.307 0.000 0.477 103 c N 5.664 124.448 118.600 0.306 0.000 2.950 103 c HA -0.268 4.440 4.570 0.230 0.000 0.268 103 c C 0.770 174.993 174.090 0.221 0.000 1.447 103 c CA 1.198 57.687 56.329 0.265 0.000 1.952 103 c CB -0.456 42.244 42.510 0.317 0.000 2.092 103 c HN 1.095 9.346 8.230 0.310 0.166 0.673 104 T N 0.000 114.655 114.554 0.168 0.000 3.816 104 T HA 0.000 4.407 4.350 0.095 0.000 0.228 104 T CA 0.000 62.159 62.100 0.099 0.000 1.349 104 T CB 0.000 68.906 68.868 0.064 0.000 0.612 104 T HN 0.000 8.217 8.240 0.163 0.121 0.658