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 2fj6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKSFYHYLLK YRHPKPKDSI SEFANQAYED HSFPKTSTDY HEISSYLELN DATA SEQUENCE ADYLHTMATF DEAWDQYESE VHGRLEHHHH HH 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 4.549 4.480 0.115 0.000 0.227 1 M C 0.000 176.387 176.300 0.145 0.000 1.140 1 M CA 0.000 55.384 55.300 0.141 0.000 0.988 1 M CB 0.000 32.720 32.600 0.199 0.000 1.302 2 K N 1.271 121.811 120.400 0.234 0.000 2.761 2 K HA 0.360 4.772 4.320 0.154 0.000 0.257 2 K C -0.784 175.950 176.600 0.223 0.000 1.053 2 K CA 0.157 56.562 56.287 0.198 0.000 1.035 2 K CB 1.078 33.677 32.500 0.166 0.000 1.267 2 K HN 0.896 9.396 8.250 0.417 0.000 0.505 3 S N 3.072 118.832 115.700 0.100 0.000 4.576 3 S HA -0.427 4.069 4.470 0.043 0.000 0.416 3 S C 1.020 175.678 174.600 0.097 0.000 0.584 3 S CA 0.299 58.481 58.200 -0.030 0.000 1.251 3 S CB 0.443 63.291 63.200 -0.585 0.000 2.150 3 S HN 0.348 8.713 8.310 0.092 0.000 0.329 4 F N 8.814 128.771 119.950 0.013 0.000 2.184 4 F HA -0.375 4.113 4.527 -0.065 0.000 0.301 4 F C 0.779 176.644 175.800 0.108 0.000 1.076 4 F CA 3.161 61.156 58.000 -0.009 0.000 1.295 4 F CB 0.221 39.207 39.000 -0.023 0.000 1.026 4 F HN 0.540 9.001 8.300 0.268 0.000 0.494 5 Y N -0.791 119.532 120.300 0.038 0.000 2.145 5 Y HA -0.521 3.877 4.550 -0.253 0.000 0.286 5 Y C 1.757 177.706 175.900 0.083 0.000 1.145 5 Y CA 4.061 62.102 58.100 -0.099 0.000 1.148 5 Y CB -0.249 38.174 38.460 -0.062 0.000 0.981 5 Y HN -0.339 8.126 8.280 0.350 0.025 0.507 6 H N -1.963 117.145 119.070 0.063 0.000 2.357 6 H HA -0.305 4.192 4.556 -0.097 0.000 0.301 6 H C 2.152 177.430 175.328 -0.084 0.000 1.082 6 H CA 1.379 57.416 56.048 -0.017 0.000 1.342 6 H CB -0.677 29.142 29.762 0.095 0.000 1.389 6 H HN -0.319 7.864 8.280 -0.013 0.089 0.511 7 Y N 0.917 121.207 120.300 -0.016 0.000 2.128 7 Y HA -0.428 4.095 4.550 -0.044 0.000 0.284 7 Y C 2.247 178.043 175.900 -0.174 0.000 1.154 7 Y CA 3.196 61.246 58.100 -0.084 0.000 1.149 7 Y CB -0.092 38.357 38.460 -0.019 0.000 0.976 7 Y HN -0.087 8.331 8.280 0.229 0.000 0.505 8 L N -0.908 120.092 121.223 -0.372 0.000 2.191 8 L HA -0.329 3.847 4.340 -0.274 0.000 0.212 8 L C 2.125 178.824 176.870 -0.285 0.000 1.103 8 L CA 2.810 57.448 54.840 -0.337 0.000 0.769 8 L CB -0.232 41.649 42.059 -0.296 0.000 0.908 8 L HN 0.002 8.037 8.230 -0.325 0.000 0.438 9 L N -2.315 118.711 121.223 -0.328 0.000 2.261 9 L HA -0.456 3.735 4.340 -0.248 0.000 0.216 9 L C 1.572 178.274 176.870 -0.280 0.000 1.114 9 L CA 2.493 57.170 54.840 -0.272 0.000 0.777 9 L CB -0.553 41.374 42.059 -0.220 0.000 0.910 9 L HN -0.210 7.665 8.230 -0.309 0.169 0.440 10 K N -1.373 118.784 120.400 -0.406 0.000 2.365 10 K HA -0.256 3.813 4.320 -0.417 0.000 0.199 10 K C 0.718 176.891 176.600 -0.712 0.000 1.045 10 K CA 1.878 57.828 56.287 -0.562 0.000 0.962 10 K CB 0.094 32.152 32.500 -0.737 0.000 0.759 10 K HN -0.506 7.330 8.250 -0.437 0.152 0.469 11 Y N -1.863 118.236 120.300 -0.335 0.000 2.781 11 Y HA 0.144 4.365 4.550 -0.548 0.000 0.326 11 Y C -0.212 175.574 175.900 -0.191 0.000 1.019 11 Y CA -1.518 56.376 58.100 -0.344 0.000 1.372 11 Y CB -0.345 38.030 38.460 -0.142 0.000 1.260 11 Y HN -0.275 7.636 8.280 -0.301 0.188 0.546 12 R N -0.242 120.187 120.500 -0.118 0.000 2.355 12 R HA -0.343 3.979 4.340 -0.030 0.000 0.219 12 R C -0.955 175.352 176.300 0.012 0.000 1.107 12 R CA 1.577 57.631 56.100 -0.077 0.000 1.021 12 R CB -0.242 29.952 30.300 -0.177 0.000 0.852 12 R HN -0.648 7.422 8.270 -0.216 0.070 0.475 13 H N -4.090 114.991 119.070 0.017 0.000 2.099 13 H HA -0.183 4.397 4.556 0.040 0.000 0.310 13 H C -1.287 174.034 175.328 -0.011 0.000 0.858 13 H CA -0.430 55.636 56.048 0.029 0.000 1.024 13 H CB -0.672 29.125 29.762 0.058 0.000 1.578 13 H HN 0.065 8.072 8.280 -0.250 0.123 0.302 14 P HA -0.104 4.303 4.420 -0.023 0.000 0.239 14 P C -1.035 176.284 177.300 0.032 0.000 1.184 14 P CA 0.993 64.093 63.100 0.001 0.000 0.760 14 P CB 0.648 32.327 31.700 -0.035 0.000 0.884 15 K N -1.990 118.457 120.400 0.079 0.000 3.050 15 K HA 0.319 4.666 4.320 0.046 0.000 0.185 15 K C -2.720 173.933 176.600 0.089 0.000 1.147 15 K CA -2.637 53.691 56.287 0.068 0.000 0.916 15 K CB 1.015 33.548 32.500 0.054 0.000 1.119 15 K HN -0.403 7.812 8.250 0.129 0.113 0.605 16 P HA -0.132 4.277 4.420 -0.019 0.000 0.263 16 P C -1.129 176.167 177.300 -0.007 0.000 1.168 16 P CA 0.482 63.592 63.100 0.017 0.000 0.759 16 P CB 0.221 31.933 31.700 0.020 0.000 0.782 17 K N -0.486 119.878 120.400 -0.061 0.000 3.095 17 K HA 0.176 4.485 4.320 -0.019 0.000 0.220 17 K C -0.605 175.955 176.600 -0.066 0.000 1.926 17 K CA 0.228 56.490 56.287 -0.041 0.000 1.367 17 K CB 1.708 34.200 32.500 -0.013 0.000 2.243 17 K HN 0.285 8.450 8.250 -0.142 0.000 0.554 18 D N 0.781 121.107 120.400 -0.123 0.000 2.354 18 D HA 0.193 4.793 4.640 -0.067 0.000 0.247 18 D C 0.687 176.925 176.300 -0.103 0.000 1.138 18 D CA -0.369 53.565 54.000 -0.110 0.000 0.958 18 D CB 1.452 42.173 40.800 -0.132 0.000 1.144 18 D HN -0.529 7.732 8.370 -0.181 0.000 0.458 19 S N 0.658 116.324 115.700 -0.057 0.000 2.374 19 S HA -0.348 4.313 4.470 -0.001 -0.191 0.227 19 S C 2.163 176.775 174.600 0.019 0.000 1.037 19 S CA 3.015 61.208 58.200 -0.013 0.000 1.024 19 S CB 0.092 63.288 63.200 -0.006 0.000 0.861 19 S HN 0.289 8.568 8.310 -0.051 0.000 0.456 20 I N -0.363 120.183 120.570 -0.039 0.000 2.394 20 I HA -0.356 3.862 4.170 0.080 0.000 0.251 20 I C 1.003 177.095 176.117 -0.041 0.000 1.136 20 I CA 2.595 63.888 61.300 -0.011 0.000 1.425 20 I CB -0.235 37.711 38.000 -0.091 0.000 1.079 20 I HN -0.057 8.103 8.210 -0.075 0.004 0.425 21 S N 0.373 115.874 115.700 -0.332 0.000 2.348 21 S HA -0.314 3.574 4.470 -0.970 0.000 0.221 21 S C 2.428 176.964 174.600 -0.106 0.000 1.033 21 S CA 3.305 61.119 58.200 -0.643 0.000 1.010 21 S CB -0.553 62.105 63.200 -0.903 0.000 0.891 21 S HN -0.716 7.277 8.310 -0.324 0.123 0.442 22 E N 1.794 121.981 120.200 -0.023 0.000 2.110 22 E HA -0.208 4.390 4.350 0.050 -0.218 0.193 22 E C 2.566 179.259 176.600 0.155 0.000 0.988 22 E CA 2.222 58.660 56.400 0.065 0.000 0.804 22 E CB -0.600 29.132 29.700 0.053 0.000 0.745 22 E HN -0.367 7.955 8.360 -0.063 0.000 0.458 23 F N 2.352 122.357 119.950 0.091 0.000 2.134 23 F HA -0.239 4.428 4.527 0.233 0.000 0.299 23 F C 1.258 177.194 175.800 0.226 0.000 1.097 23 F CA 3.108 61.225 58.000 0.195 0.000 1.264 23 F CB 0.322 39.456 39.000 0.223 0.000 1.001 23 F HN -0.557 7.920 8.300 0.312 0.011 0.479 24 A N -1.030 122.036 122.820 0.409 0.000 1.873 24 A HA -0.528 4.028 4.320 0.394 0.000 0.218 24 A C 1.629 179.331 177.584 0.195 0.000 1.193 24 A CA 3.563 55.795 52.037 0.325 0.000 0.629 24 A CB -1.070 18.148 19.000 0.362 0.000 0.826 24 A HN 0.194 8.500 8.150 0.394 0.081 0.447 25 N N -2.676 116.121 118.700 0.162 0.000 2.104 25 N HA -0.423 4.397 4.740 0.133 0.000 0.190 25 N C 2.315 177.925 175.510 0.167 0.000 1.024 25 N CA 3.336 56.471 53.050 0.140 0.000 0.853 25 N CB -0.333 38.212 38.487 0.097 0.000 1.008 25 N HN -0.520 7.959 8.380 0.165 0.000 0.424 26 Q N 1.217 121.063 119.800 0.077 0.000 2.020 26 Q HA -0.315 4.075 4.340 0.082 0.000 0.202 26 Q C 2.510 178.567 176.000 0.096 0.000 0.982 26 Q CA 2.765 58.593 55.803 0.040 0.000 0.838 26 Q CB 0.206 28.894 28.738 -0.083 0.000 0.899 26 Q HN -0.581 7.635 8.270 0.051 0.085 0.423 27 A N -0.597 122.219 122.820 -0.007 0.000 1.978 27 A HA -0.258 4.178 4.320 0.193 0.000 0.220 27 A C 2.115 179.889 177.584 0.315 0.000 1.170 27 A CA 2.687 54.800 52.037 0.128 0.000 0.636 27 A CB -0.776 18.278 19.000 0.091 0.000 0.810 27 A HN 0.473 8.524 8.150 -0.166 0.000 0.448 28 Y N -0.404 119.996 120.300 0.167 0.000 2.256 28 Y HA -0.290 4.401 4.550 0.236 0.000 0.288 28 Y C 1.392 177.508 175.900 0.360 0.000 1.155 28 Y CA 2.837 61.070 58.100 0.221 0.000 1.203 28 Y CB 0.183 38.712 38.460 0.114 0.000 0.980 28 Y HN -0.198 8.162 8.280 0.321 0.112 0.530 29 E N -4.160 116.222 120.200 0.304 0.000 2.478 29 E HA -0.111 4.381 4.350 0.237 0.000 0.194 29 E C -0.373 176.420 176.600 0.320 0.000 1.045 29 E CA 0.637 57.189 56.400 0.254 0.000 0.868 29 E CB 0.180 29.991 29.700 0.185 0.000 0.885 29 E HN -0.490 7.929 8.360 0.336 0.143 0.505 30 D N 1.204 121.819 120.400 0.359 0.000 2.608 30 D HA 0.061 4.901 4.640 0.334 0.000 0.224 30 D C 0.220 176.706 176.300 0.310 0.000 1.123 30 D CA -1.020 53.206 54.000 0.377 0.000 1.030 30 D CB -1.365 39.727 40.800 0.487 0.000 1.093 30 D HN -0.164 8.195 8.370 0.349 0.220 0.497 31 H N 2.467 121.548 119.070 0.018 0.000 2.543 31 H HA -0.200 4.262 4.556 -0.156 0.000 0.286 31 H C 0.844 176.147 175.328 -0.042 0.000 1.037 31 H CA 1.283 57.292 56.048 -0.066 0.000 1.250 31 H CB -0.325 29.404 29.762 -0.055 0.000 1.373 31 H HN -0.085 8.422 8.280 0.463 0.050 0.580 32 S N -3.039 112.758 115.700 0.162 0.000 2.556 32 S HA -0.116 4.382 4.470 0.047 0.000 0.216 32 S C 0.211 174.823 174.600 0.020 0.000 0.970 32 S CA -0.549 57.710 58.200 0.099 0.000 0.912 32 S CB 0.801 64.095 63.200 0.157 0.000 0.790 32 S HN -0.740 7.741 8.310 0.227 -0.035 0.504 33 F N 5.531 125.425 119.950 -0.094 0.000 2.635 33 F HA -0.127 4.235 4.527 -0.274 0.000 0.379 33 F C -1.389 174.234 175.800 -0.296 0.000 1.094 33 F CA -0.098 57.781 58.000 -0.202 0.000 1.300 33 F CB 1.320 40.264 39.000 -0.094 0.000 1.035 33 F HN -0.370 7.902 8.300 0.219 0.159 0.581 34 P HA 0.069 4.284 4.420 -0.342 0.000 0.238 34 P C -0.981 176.263 177.300 -0.094 0.000 1.729 34 P CA -0.215 62.590 63.100 -0.491 0.000 1.055 34 P CB -1.646 29.634 31.700 -0.700 0.000 1.980 35 K N 0.396 120.840 120.400 0.073 0.000 2.103 35 K HA -0.305 4.186 4.320 0.284 0.000 0.207 35 K C 1.446 178.067 176.600 0.036 0.000 1.048 35 K CA 3.382 59.739 56.287 0.116 0.000 0.930 35 K CB -0.248 32.252 32.500 0.000 0.000 0.716 35 K HN 0.198 8.393 8.250 -0.004 0.052 0.444 36 T N -1.953 112.599 114.554 -0.004 0.000 3.268 36 T HA 0.058 4.417 4.350 0.016 0.000 0.244 36 T C -0.816 173.876 174.700 -0.013 0.000 0.915 36 T CA -0.293 61.807 62.100 -0.001 0.000 0.935 36 T CB -0.703 68.162 68.868 -0.005 0.000 1.110 36 T HN -0.272 7.932 8.240 -0.031 0.017 0.573 37 S N 0.579 116.275 115.700 -0.008 0.000 2.354 37 S HA 0.065 4.540 4.470 0.009 0.000 0.306 37 S C -2.110 172.490 174.600 -0.001 0.000 0.900 37 S CA 0.761 58.948 58.200 -0.021 0.000 0.921 37 S CB 1.006 64.155 63.200 -0.085 0.000 1.209 37 S HN -0.597 7.630 8.310 0.021 0.096 0.433 38 T N 5.283 119.884 114.554 0.077 0.000 2.864 38 T HA 0.231 4.665 4.350 0.139 0.000 0.310 38 T C -1.541 173.278 174.700 0.199 0.000 1.040 38 T CA -0.600 61.600 62.100 0.166 0.000 0.977 38 T CB 0.445 69.443 68.868 0.216 0.000 0.976 38 T HN 0.081 8.370 8.240 0.082 0.000 0.459 39 D N 7.893 128.354 120.400 0.102 0.000 2.936 39 D HA 0.153 4.861 4.640 0.112 0.000 0.238 39 D C -0.361 175.773 176.300 -0.276 0.000 1.248 39 D CA -0.662 53.340 54.000 0.003 0.000 0.903 39 D CB 2.703 43.498 40.800 -0.009 0.000 1.544 39 D HN -0.079 8.301 8.370 0.017 0.000 0.543 40 Y N 6.943 126.792 120.300 -0.751 0.000 2.069 40 Y HA -0.509 3.201 4.550 -1.401 0.000 0.278 40 Y C 0.595 176.113 175.900 -0.636 0.000 1.175 40 Y CA 4.771 62.204 58.100 -1.113 0.000 1.134 40 Y CB 0.282 37.973 38.460 -1.282 0.000 0.965 40 Y HN 0.667 8.742 8.280 -0.341 0.000 0.498 41 H N -3.434 115.503 119.070 -0.222 0.000 2.293 41 H HA -0.374 4.005 4.556 -0.295 0.000 0.300 41 H C 2.137 177.320 175.328 -0.241 0.000 1.082 41 H CA 3.371 59.286 56.048 -0.222 0.000 1.308 41 H CB -0.094 29.619 29.762 -0.081 0.000 1.375 41 H HN -0.262 7.286 8.280 -1.297 -0.046 0.495 42 E N 0.011 120.157 120.200 -0.091 0.000 2.038 42 E HA -0.365 3.937 4.350 -0.080 0.000 0.195 42 E C 2.581 179.048 176.600 -0.221 0.000 1.000 42 E CA 2.918 59.243 56.400 -0.125 0.000 0.803 42 E CB 0.093 29.727 29.700 -0.110 0.000 0.750 42 E HN 0.271 9.114 8.360 -0.057 -0.518 0.448 43 I N -0.869 119.505 120.570 -0.325 0.000 2.315 43 I HA -0.453 3.464 4.170 -0.422 0.000 0.248 43 I C 1.780 177.577 176.117 -0.533 0.000 1.117 43 I CA 3.535 64.571 61.300 -0.440 0.000 1.404 43 I CB -0.038 37.697 38.000 -0.440 0.000 1.071 43 I HN 0.380 8.299 8.210 -0.309 0.106 0.419 44 S N 1.177 116.528 115.700 -0.581 0.000 2.359 44 S HA -0.499 3.538 4.470 -0.722 0.000 0.223 44 S C 2.132 176.531 174.600 -0.335 0.000 1.039 44 S CA 4.064 61.926 58.200 -0.563 0.000 1.042 44 S CB -0.249 62.587 63.200 -0.606 0.000 0.915 44 S HN 0.110 7.977 8.310 -0.565 0.104 0.439 45 S N 2.008 117.571 115.700 -0.228 0.000 2.399 45 S HA -0.281 4.114 4.470 -0.125 0.000 0.231 45 S C 1.645 176.172 174.600 -0.121 0.000 1.022 45 S CA 2.917 61.035 58.200 -0.137 0.000 0.983 45 S CB 0.124 63.269 63.200 -0.091 0.000 0.803 45 S HN -0.468 7.702 8.310 -0.233 0.000 0.480 46 Y N 2.538 122.667 120.300 -0.286 0.000 2.207 46 Y HA -0.359 4.064 4.550 -0.211 0.000 0.287 46 Y C 0.483 176.231 175.900 -0.253 0.000 1.156 46 Y CA 3.142 61.070 58.100 -0.286 0.000 1.182 46 Y CB 0.026 38.239 38.460 -0.413 0.000 0.979 46 Y HN -0.681 7.414 8.280 -0.101 0.124 0.521 47 L N -4.137 116.924 121.223 -0.270 0.000 2.023 47 L HA -0.324 3.857 4.340 -0.266 0.000 0.205 47 L C 2.347 179.200 176.870 -0.029 0.000 1.073 47 L CA 2.495 57.220 54.840 -0.191 0.000 0.745 47 L CB -0.093 41.842 42.059 -0.206 0.000 0.900 47 L HN -0.554 7.391 8.230 -0.278 0.118 0.435 48 E N -2.030 118.125 120.200 -0.075 0.000 2.333 48 E HA -0.281 4.071 4.350 0.003 0.000 0.198 48 E C 1.498 178.062 176.600 -0.060 0.000 1.007 48 E CA 2.218 58.594 56.400 -0.040 0.000 0.845 48 E CB -0.177 29.492 29.700 -0.052 0.000 0.766 48 E HN -0.562 7.720 8.360 -0.129 0.000 0.507 49 L N -3.315 117.839 121.223 -0.114 0.000 2.456 49 L HA -0.208 4.074 4.340 -0.097 0.000 0.224 49 L C -0.471 176.327 176.870 -0.119 0.000 1.148 49 L CA 1.281 56.041 54.840 -0.134 0.000 0.825 49 L CB 0.184 42.114 42.059 -0.215 0.000 0.937 49 L HN -0.387 7.595 8.230 -0.151 0.158 0.450 50 N N -2.069 116.586 118.700 -0.076 0.000 2.425 50 N HA 0.111 4.803 4.740 -0.081 0.000 0.289 50 N C -0.532 174.949 175.510 -0.047 0.000 1.074 50 N CA -0.527 52.486 53.050 -0.061 0.000 0.905 50 N CB 2.386 40.840 38.487 -0.056 0.000 1.586 50 N HN -0.494 7.670 8.380 -0.046 0.188 0.490 51 A N 3.989 126.757 122.820 -0.087 0.000 2.084 51 A HA -0.381 3.907 4.320 -0.053 0.000 0.221 51 A C 1.057 178.509 177.584 -0.221 0.000 1.161 51 A CA 2.823 54.797 52.037 -0.105 0.000 0.653 51 A CB -0.553 18.383 19.000 -0.107 0.000 0.802 51 A HN 0.712 8.809 8.150 -0.087 0.000 0.457 52 D N -2.536 117.673 120.400 -0.318 0.000 2.123 52 D HA -0.272 3.986 4.640 -0.636 0.000 0.196 52 D C 0.662 176.593 176.300 -0.615 0.000 0.992 52 D CA 3.419 57.066 54.000 -0.589 0.000 0.833 52 D CB -0.325 40.062 40.800 -0.690 0.000 0.954 52 D HN 0.287 8.455 8.370 -0.246 0.055 0.455 53 Y N -5.054 115.238 120.300 -0.013 0.000 2.497 53 Y HA -0.049 4.709 4.550 0.348 0.000 0.265 53 Y C 2.156 178.198 175.900 0.236 0.000 1.111 53 Y CA 0.534 58.752 58.100 0.196 0.000 1.288 53 Y CB 0.373 38.928 38.460 0.157 0.000 1.082 53 Y HN -0.508 7.701 8.280 -0.104 0.008 0.536 54 L N 2.325 123.678 121.223 0.216 0.000 2.081 54 L HA -0.367 4.070 4.340 0.160 0.000 0.212 54 L C 0.970 177.989 176.870 0.247 0.000 1.080 54 L CA 2.921 57.863 54.840 0.170 0.000 0.754 54 L CB -0.217 41.884 42.059 0.069 0.000 0.893 54 L HN -0.516 7.632 8.230 0.100 0.143 0.433 55 H N -5.865 113.251 119.070 0.076 0.000 2.553 55 H HA 0.023 4.614 4.556 0.059 0.000 0.269 55 H C 0.494 175.890 175.328 0.113 0.000 1.011 55 H CA 0.275 56.366 56.048 0.071 0.000 1.150 55 H CB -0.306 29.479 29.762 0.038 0.000 1.339 55 H HN -0.512 7.925 8.280 0.287 0.015 0.604 56 T N -0.679 114.061 114.554 0.310 0.000 3.604 56 T HA 0.241 4.624 4.350 0.055 0.000 0.305 56 T C -0.882 173.977 174.700 0.266 0.000 0.978 56 T CA -1.368 60.847 62.100 0.193 0.000 0.999 56 T CB 0.037 69.058 68.868 0.255 0.000 1.204 56 T HN -0.006 8.297 8.240 0.462 0.214 0.476 57 M N 2.180 121.918 119.600 0.230 0.000 2.159 57 M HA -0.385 4.250 4.480 0.259 0.000 0.263 57 M C 1.280 177.685 176.300 0.175 0.000 1.063 57 M CA 4.209 59.636 55.300 0.212 0.000 1.110 57 M CB -0.014 32.678 32.600 0.154 0.000 1.374 57 M HN -0.776 7.640 8.290 0.210 0.000 0.411 58 A N -3.322 119.569 122.820 0.118 0.000 2.024 58 A HA -0.208 4.276 4.320 0.076 -0.119 0.220 58 A C 1.999 179.614 177.584 0.053 0.000 1.164 58 A CA 2.817 54.900 52.037 0.076 0.000 0.643 58 A CB -0.842 18.188 19.000 0.051 0.000 0.806 58 A HN 0.411 8.618 8.150 0.112 0.011 0.451 59 T N 2.361 116.948 114.554 0.055 0.000 2.770 59 T HA -0.257 4.086 4.350 -0.011 0.000 0.263 59 T C 1.304 175.952 174.700 -0.088 0.000 1.039 59 T CA 4.552 66.646 62.100 -0.011 0.000 1.142 59 T CB -0.141 68.737 68.868 0.017 0.000 0.868 59 T HN -0.596 7.555 8.240 0.092 0.145 0.435 60 F N 2.694 122.496 119.950 -0.246 0.000 2.069 60 F HA -0.440 3.818 4.527 -0.449 0.000 0.298 60 F C 0.453 176.259 175.800 0.011 0.000 1.113 60 F CA 3.263 61.110 58.000 -0.254 0.000 1.214 60 F CB 0.028 38.914 39.000 -0.189 0.000 0.978 60 F HN -0.622 7.739 8.300 0.101 0.000 0.474 61 D N -1.755 118.558 120.400 -0.145 0.000 2.133 61 D HA -0.409 4.096 4.640 -0.226 0.000 0.195 61 D C 2.526 178.777 176.300 -0.082 0.000 0.997 61 D CA 3.912 57.835 54.000 -0.129 0.000 0.840 61 D CB -0.787 40.042 40.800 0.047 0.000 0.947 61 D HN -0.127 8.306 8.370 0.104 0.000 0.452 62 E N -0.026 120.146 120.200 -0.046 0.000 2.072 62 E HA -0.252 4.096 4.350 -0.004 0.000 0.191 62 E C 1.976 178.579 176.600 0.006 0.000 0.985 62 E CA 2.509 58.900 56.400 -0.015 0.000 0.801 62 E CB -0.297 29.396 29.700 -0.013 0.000 0.750 62 E HN -0.591 7.666 8.360 -0.035 0.082 0.452 63 A N 0.310 123.128 122.820 -0.003 0.000 1.877 63 A HA -0.309 4.088 4.320 0.128 0.000 0.216 63 A C 1.477 179.187 177.584 0.210 0.000 1.186 63 A CA 3.458 55.573 52.037 0.129 0.000 0.620 63 A CB -0.646 18.488 19.000 0.224 0.000 0.822 63 A HN 0.305 8.229 8.150 -0.065 0.187 0.443 64 W N -0.735 120.463 121.300 -0.171 0.000 2.335 64 W HA -0.480 4.218 4.660 0.063 0.000 0.311 64 W C 1.094 177.599 176.519 -0.023 0.000 1.213 64 W CA 3.723 60.982 57.345 -0.144 0.000 1.274 64 W CB 0.115 29.302 29.460 -0.455 0.000 1.148 64 W HN 0.550 8.669 8.180 -0.100 0.000 0.498 65 D N -2.101 118.374 120.400 0.124 0.000 2.158 65 D HA -0.428 4.242 4.640 0.050 0.000 0.197 65 D C 2.569 178.868 176.300 -0.001 0.000 0.995 65 D CA 3.823 57.850 54.000 0.044 0.000 0.846 65 D CB -0.051 40.762 40.800 0.021 0.000 0.941 65 D HN -0.366 8.076 8.370 0.120 0.000 0.456 66 Q N -1.213 118.605 119.800 0.030 0.000 2.083 66 Q HA -0.288 4.059 4.340 0.010 0.000 0.198 66 Q C 2.199 178.167 176.000 -0.053 0.000 0.969 66 Q CA 2.714 58.536 55.803 0.031 0.000 0.838 66 Q CB 0.097 28.897 28.738 0.103 0.000 0.900 66 Q HN -0.587 7.611 8.270 0.062 0.109 0.436 67 Y N 1.698 121.859 120.300 -0.232 0.000 2.070 67 Y HA -0.579 3.423 4.550 -0.913 0.000 0.280 67 Y C 1.699 177.307 175.900 -0.487 0.000 1.148 67 Y CA 4.075 61.837 58.100 -0.562 0.000 1.125 67 Y CB 0.115 38.249 38.460 -0.542 0.000 0.975 67 Y HN 0.355 8.517 8.280 0.105 0.181 0.492 68 E N -1.992 118.015 120.200 -0.321 0.000 2.118 68 E HA -0.512 3.666 4.350 -0.287 0.000 0.195 68 E C 2.559 179.061 176.600 -0.164 0.000 0.992 68 E CA 3.032 59.283 56.400 -0.248 0.000 0.804 68 E CB -1.014 28.585 29.700 -0.168 0.000 0.741 68 E HN 0.415 8.607 8.360 -0.279 0.000 0.458 69 S N -0.580 115.036 115.700 -0.140 0.000 2.400 69 S HA -0.351 4.094 4.470 -0.042 0.000 0.232 69 S C 1.521 176.053 174.600 -0.114 0.000 1.025 69 S CA 3.415 61.565 58.200 -0.084 0.000 0.993 69 S CB -0.472 62.696 63.200 -0.053 0.000 0.808 69 S HN -0.376 7.767 8.310 -0.139 0.084 0.478 70 E N -0.322 119.745 120.200 -0.222 0.000 2.170 70 E HA -0.125 4.160 4.350 -0.109 0.000 0.191 70 E C 1.889 178.328 176.600 -0.269 0.000 0.981 70 E CA 2.194 58.462 56.400 -0.220 0.000 0.830 70 E CB 0.414 29.953 29.700 -0.268 0.000 0.775 70 E HN -0.544 7.500 8.360 -0.311 0.129 0.470 71 V N -1.503 118.173 119.914 -0.398 0.000 2.490 71 V HA -0.206 3.759 4.120 -0.257 0.000 0.238 71 V C 1.683 177.689 176.094 -0.146 0.000 1.056 71 V CA 2.628 64.737 62.300 -0.319 0.000 1.075 71 V CB 0.415 31.935 31.823 -0.505 0.000 0.746 71 V HN -0.208 7.584 8.190 -0.509 0.092 0.479 72 H N -0.636 118.309 119.070 -0.208 0.000 2.559 72 H HA -0.111 4.392 4.556 -0.087 0.000 0.273 72 H C 0.981 176.253 175.328 -0.093 0.000 1.000 72 H CA 1.806 57.784 56.048 -0.116 0.000 1.195 72 H CB 0.212 29.919 29.762 -0.092 0.000 1.368 72 H HN 0.348 8.460 8.280 -0.087 0.115 0.592 73 G N -3.571 105.188 108.800 -0.069 0.000 2.645 73 G HA2 0.046 3.970 3.960 -0.059 0.000 0.207 73 G HA3 0.046 4.184 3.960 -0.030 -0.196 0.207 73 G C -1.304 173.563 174.900 -0.055 0.000 1.145 73 G CA 0.172 45.239 45.100 -0.056 0.000 0.831 73 G HN -0.228 8.005 8.290 -0.083 0.007 0.563 74 R N -2.825 117.640 120.500 -0.058 0.000 3.650 74 R HA -0.434 3.883 4.340 -0.038 0.000 0.550 74 R C -0.201 176.113 176.300 0.024 0.000 0.241 74 R CA 1.395 57.473 56.100 -0.037 0.000 1.706 74 R CB -0.805 29.456 30.300 -0.065 0.000 0.943 74 R HN -0.818 7.405 8.270 -0.079 0.000 0.591 75 L N -0.180 121.065 121.223 0.037 0.000 2.715 75 L HA 0.083 4.554 4.340 0.220 0.000 0.238 75 L C 0.594 177.493 176.870 0.048 0.000 1.212 75 L CA 0.463 55.381 54.840 0.131 0.000 1.017 75 L CB -1.521 40.606 42.059 0.114 0.000 1.269 75 L HN 0.291 8.524 8.230 0.005 0.000 0.452 76 E N -1.128 119.055 120.200 -0.028 0.000 2.320 76 E HA 0.093 4.298 4.350 -0.243 0.000 0.234 76 E C -0.704 175.829 176.600 -0.112 0.000 1.290 76 E CA -0.836 55.478 56.400 -0.143 0.000 1.545 76 E CB -1.420 28.212 29.700 -0.113 0.000 1.379 76 E HN -0.638 7.596 8.360 0.001 0.126 0.437 77 H N -1.048 118.073 119.070 0.085 0.000 3.001 77 H HA -0.103 4.583 4.556 0.216 0.000 0.334 77 H C -1.343 174.082 175.328 0.161 0.000 1.034 77 H CA 0.877 57.004 56.048 0.132 0.000 1.420 77 H CB 0.429 30.228 29.762 0.062 0.000 1.405 77 H HN -0.733 7.377 8.280 -0.113 0.102 0.593 78 H N 5.882 125.042 119.070 0.150 0.000 1.785 78 H HA 0.073 4.589 4.556 -0.067 0.000 0.156 78 H C 0.535 175.761 175.328 -0.170 0.000 1.015 78 H CA 0.339 56.388 56.048 0.002 0.000 1.056 78 H CB 1.282 31.071 29.762 0.046 0.000 0.903 78 H HN 0.148 8.750 8.280 0.537 0.000 0.313 79 H N 0.291 119.282 119.070 -0.132 0.000 2.352 79 H HA -0.248 4.213 4.556 -0.159 0.000 0.299 79 H C -0.491 174.719 175.328 -0.197 0.000 1.097 79 H CA 1.680 57.641 56.048 -0.145 0.000 1.311 79 H CB -0.799 28.974 29.762 0.018 0.000 1.377 79 H HN 0.075 8.822 8.280 0.778 0.000 0.504 80 H N 1.548 119.965 119.070 -1.088 0.000 2.741 80 H HA 0.175 4.505 4.556 -0.376 0.000 0.282 80 H C -0.019 175.118 175.328 -0.318 0.000 1.122 80 H CA -1.656 54.005 56.048 -0.645 0.000 1.293 80 H CB -0.992 28.334 29.762 -0.725 0.000 1.415 80 H HN -0.129 7.394 8.280 -1.249 0.007 0.472 81 H N 8.914 127.952 119.070 -0.053 0.000 2.989 81 H HA 0.071 4.603 4.556 -0.039 0.000 0.284 81 H C -0.679 174.449 175.328 -0.333 0.000 1.440 81 H CA -0.020 55.955 56.048 -0.121 0.000 1.209 81 H CB -1.938 27.740 29.762 -0.140 0.000 1.453 81 H HN 0.586 8.872 8.280 0.011 0.000 0.550 82 H N 0.000 118.787 119.070 -0.471 0.000 2.539 82 H HA 0.000 4.381 4.556 -0.291 0.000 0.296 82 H CA 0.000 55.786 56.048 -0.436 0.000 1.023 82 H CB 0.000 29.345 29.762 -0.696 0.000 1.292 82 H HN 0.000 8.007 8.280 -0.273 0.109 0.496