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 2khq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MITFADYFYQ WYEVNKLPHV SESTKRHYES AYKHIKDHFR HKLLKDIKRT DATA SEQUENCE EYQKFLNEYG LTHSYETIRK LNSYIRNAFD DAIHEGYVIK NPTYKAELHA DATA SEQUENCE SVLEHHHHHH 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 4.647 4.480 0.278 0.000 0.227 1 M C 0.000 176.430 176.300 0.216 0.000 1.140 1 M CA 0.000 55.427 55.300 0.212 0.000 0.988 1 M CB 0.000 32.711 32.600 0.185 0.000 1.302 2 I N 6.792 127.538 120.570 0.293 0.000 2.532 2 I HA 0.385 4.687 4.170 0.220 0.000 0.292 2 I C -0.788 175.502 176.117 0.289 0.000 1.014 2 I CA -0.694 60.771 61.300 0.276 0.000 1.340 2 I CB 2.663 40.844 38.000 0.301 0.000 1.422 2 I HN 0.606 9.056 8.210 0.401 0.000 0.528 3 T N 3.833 118.553 114.554 0.277 0.000 2.828 3 T HA -0.058 4.510 4.350 0.243 -0.072 0.290 3 T C 0.501 175.412 174.700 0.353 0.000 1.019 3 T CA -0.389 61.882 62.100 0.284 0.000 1.031 3 T CB 1.210 70.249 68.868 0.285 0.000 1.001 3 T HN -0.207 8.192 8.240 0.264 0.000 0.531 4 F N 3.848 123.877 119.950 0.132 0.000 2.134 4 F HA -0.412 4.134 4.527 0.031 0.000 0.299 4 F C 0.337 176.301 175.800 0.274 0.000 1.097 4 F CA 2.627 60.675 58.000 0.080 0.000 1.264 4 F CB -0.089 38.822 39.000 -0.149 0.000 1.001 4 F HN 0.628 9.157 8.300 0.381 0.000 0.479 5 A N -1.022 121.906 122.820 0.181 0.000 1.845 5 A HA -0.468 3.876 4.320 0.040 0.000 0.215 5 A C 1.438 179.296 177.584 0.457 0.000 1.195 5 A CA 3.537 55.704 52.037 0.215 0.000 0.616 5 A CB -1.009 18.119 19.000 0.213 0.000 0.832 5 A HN -0.068 8.263 8.150 0.302 0.000 0.443 6 D N -1.555 119.080 120.400 0.391 0.000 2.178 6 D HA -0.250 4.603 4.640 0.355 0.000 0.202 6 D C 1.690 178.188 176.300 0.330 0.000 0.974 6 D CA 3.174 57.381 54.000 0.345 0.000 0.841 6 D CB 0.071 41.030 40.800 0.266 0.000 0.953 6 D HN -0.676 7.897 8.370 0.338 0.000 0.478 7 Y N 0.830 121.279 120.300 0.249 0.000 2.200 7 Y HA -0.442 4.234 4.550 0.210 0.000 0.290 7 Y C 1.127 177.194 175.900 0.277 0.000 1.137 7 Y CA 3.803 62.047 58.100 0.239 0.000 1.163 7 Y CB 0.167 38.774 38.460 0.245 0.000 0.988 7 Y HN -0.047 8.503 8.280 0.470 0.012 0.518 8 F N 0.570 120.631 119.950 0.185 0.000 2.095 8 F HA -0.541 4.095 4.527 0.183 0.000 0.298 8 F C 1.077 177.002 175.800 0.207 0.000 1.104 8 F CA 4.305 62.392 58.000 0.146 0.000 1.232 8 F CB -0.073 38.910 39.000 -0.029 0.000 0.987 8 F HN 0.197 8.669 8.300 0.458 0.103 0.475 9 Y N -0.980 119.345 120.300 0.042 0.000 2.200 9 Y HA -0.530 3.916 4.550 -0.173 0.000 0.290 9 Y C 1.524 177.328 175.900 -0.161 0.000 1.137 9 Y CA 4.107 62.089 58.100 -0.197 0.000 1.163 9 Y CB 0.269 38.403 38.460 -0.543 0.000 0.988 9 Y HN -0.484 8.032 8.280 0.394 0.000 0.518 10 Q N -0.199 119.609 119.800 0.015 0.000 2.020 10 Q HA -0.471 3.823 4.340 -0.076 0.000 0.202 10 Q C 1.881 177.731 176.000 -0.249 0.000 0.982 10 Q CA 3.482 59.225 55.803 -0.100 0.000 0.838 10 Q CB -0.141 28.567 28.738 -0.050 0.000 0.899 10 Q HN -0.104 8.169 8.270 0.116 0.067 0.423 11 W N 0.976 121.953 121.300 -0.538 0.000 2.321 11 W HA -0.408 3.960 4.660 -0.487 0.000 0.306 11 W C 1.445 177.728 176.519 -0.394 0.000 1.217 11 W CA 4.439 61.461 57.345 -0.538 0.000 1.257 11 W CB -0.171 28.884 29.460 -0.677 0.000 1.145 11 W HN 0.734 8.626 8.180 -0.281 0.120 0.509 12 Y N -0.881 119.024 120.300 -0.657 0.000 2.089 12 Y HA -0.588 3.139 4.550 -1.372 0.000 0.282 12 Y C 1.662 177.056 175.900 -0.843 0.000 1.139 12 Y CA 2.767 60.275 58.100 -0.986 0.000 1.123 12 Y CB -0.159 37.746 38.460 -0.925 0.000 0.980 12 Y HN -0.316 7.867 8.280 -0.158 0.003 0.493 13 E N -1.372 118.269 120.200 -0.932 0.000 2.160 13 E HA -0.342 3.310 4.350 -1.162 0.000 0.195 13 E C 1.974 178.194 176.600 -0.634 0.000 0.991 13 E CA 2.956 58.825 56.400 -0.884 0.000 0.810 13 E CB -0.047 29.270 29.700 -0.638 0.000 0.742 13 E HN -0.229 7.699 8.360 -0.719 0.000 0.466 14 V N -2.465 117.139 119.914 -0.518 0.000 2.649 14 V HA -0.211 3.712 4.120 -0.329 0.000 0.248 14 V C 1.064 176.911 176.094 -0.411 0.000 1.054 14 V CA 2.379 64.448 62.300 -0.384 0.000 1.073 14 V CB 0.167 31.825 31.823 -0.276 0.000 0.699 14 V HN 0.178 8.037 8.190 -0.518 0.020 0.463 15 N N -2.415 115.949 118.700 -0.562 0.000 2.684 15 N HA 0.054 4.604 4.740 -0.316 0.000 0.220 15 N C 0.439 175.693 175.510 -0.427 0.000 1.037 15 N CA 1.356 54.110 53.050 -0.492 0.000 0.975 15 N CB 1.565 39.647 38.487 -0.675 0.000 1.426 15 N HN -0.447 7.397 8.380 -0.713 0.108 0.450 16 K N -1.252 118.755 120.400 -0.656 0.000 2.314 16 K HA 0.063 4.280 4.320 -0.171 0.000 0.198 16 K C 2.413 178.716 176.600 -0.494 0.000 1.045 16 K CA -0.272 55.742 56.287 -0.455 0.000 0.988 16 K CB 0.139 32.318 32.500 -0.534 0.000 0.783 16 K HN -0.376 7.327 8.250 -0.911 0.000 0.484 17 L N 2.212 122.917 121.223 -0.863 0.000 1.990 17 L HA -0.193 3.527 4.340 -1.034 0.000 0.213 17 L C -1.300 175.268 176.870 -0.503 0.000 1.072 17 L CA 5.229 59.548 54.840 -0.868 0.000 0.755 17 L CB -2.456 39.057 42.059 -0.910 0.000 0.889 17 L HN 0.245 7.859 8.230 -0.969 0.035 0.432 18 P HA -0.114 4.083 4.420 -0.371 0.000 0.228 18 P C -0.166 176.826 177.300 -0.515 0.000 1.151 18 P CA 1.723 64.526 63.100 -0.494 0.000 0.770 18 P CB -0.655 30.699 31.700 -0.577 0.000 0.786 19 H N -3.861 115.087 119.070 -0.203 0.000 2.648 19 H HA 0.188 4.680 4.556 -0.107 0.000 0.265 19 H C 0.276 175.545 175.328 -0.097 0.000 0.961 19 H CA 0.711 56.679 56.048 -0.133 0.000 1.185 19 H CB 2.235 31.922 29.762 -0.126 0.000 1.449 19 H HN -0.191 7.715 8.280 -0.304 0.192 0.523 20 V N -4.974 114.917 119.914 -0.037 0.000 3.229 20 V HA 0.190 4.337 4.120 0.045 0.000 0.310 20 V C -1.786 174.296 176.094 -0.019 0.000 1.206 20 V CA -2.074 60.227 62.300 0.002 0.000 1.051 20 V CB 2.219 34.059 31.823 0.029 0.000 1.183 20 V HN -0.562 7.378 8.190 -0.140 0.167 0.466 21 S N -1.098 114.624 115.700 0.036 0.000 2.751 21 S HA 0.419 4.885 4.470 -0.006 0.000 0.310 21 S C 0.681 175.321 174.600 0.067 0.000 1.128 21 S CA -1.850 56.369 58.200 0.032 0.000 0.931 21 S CB 2.975 66.203 63.200 0.047 0.000 1.177 21 S HN -0.291 8.066 8.310 0.079 0.000 0.530 22 E N 1.348 121.583 120.200 0.057 0.000 2.153 22 E HA -0.381 4.020 4.350 0.084 0.000 0.194 22 E C 1.636 178.308 176.600 0.120 0.000 0.988 22 E CA 3.266 59.714 56.400 0.079 0.000 0.811 22 E CB -0.591 29.143 29.700 0.056 0.000 0.746 22 E HN 0.533 8.915 8.360 0.037 0.000 0.466 23 S N -1.232 114.542 115.700 0.124 0.000 2.399 23 S HA -0.228 4.324 4.470 0.137 0.000 0.231 23 S C 1.994 176.760 174.600 0.276 0.000 1.022 23 S CA 3.144 61.443 58.200 0.164 0.000 0.983 23 S CB -0.590 62.699 63.200 0.148 0.000 0.803 23 S HN 0.329 8.684 8.310 0.100 0.014 0.480 24 T N 4.126 118.837 114.554 0.263 0.000 2.978 24 T HA -0.157 4.464 4.350 0.451 0.000 0.262 24 T C 1.240 176.165 174.700 0.375 0.000 1.063 24 T CA 3.429 65.739 62.100 0.351 0.000 1.140 24 T CB -0.002 69.026 68.868 0.267 0.000 0.886 24 T HN -0.438 7.780 8.240 0.192 0.137 0.470 25 K N 1.940 122.503 120.400 0.271 0.000 2.032 25 K HA -0.278 4.196 4.320 0.257 0.000 0.209 25 K C 2.361 179.103 176.600 0.236 0.000 1.048 25 K CA 3.589 60.030 56.287 0.256 0.000 0.927 25 K CB -0.152 32.475 32.500 0.212 0.000 0.712 25 K HN -0.035 8.245 8.250 0.220 0.102 0.441 26 R N -3.221 117.399 120.500 0.199 0.000 2.152 26 R HA -0.330 4.117 4.340 0.178 0.000 0.232 26 R C 1.903 178.286 176.300 0.137 0.000 1.117 26 R CA 3.540 59.727 56.100 0.146 0.000 0.981 26 R CB -0.822 29.517 30.300 0.066 0.000 0.870 26 R HN -0.392 7.990 8.270 0.186 0.000 0.451 27 H N 1.079 120.267 119.070 0.197 0.000 2.299 27 H HA -0.162 4.503 4.556 0.182 0.000 0.302 27 H C 2.523 177.952 175.328 0.169 0.000 1.078 27 H CA 4.987 61.144 56.048 0.180 0.000 1.323 27 H CB 0.169 30.032 29.762 0.170 0.000 1.381 27 H HN -0.821 7.536 8.280 0.315 0.111 0.498 28 Y N -1.208 119.144 120.300 0.087 0.000 2.181 28 Y HA -0.425 4.232 4.550 0.177 0.000 0.288 28 Y C 2.534 178.597 175.900 0.272 0.000 1.146 28 Y CA 4.152 62.232 58.100 -0.034 0.000 1.164 28 Y CB -0.345 37.550 38.460 -0.942 0.000 0.982 28 Y HN -0.195 8.330 8.280 0.409 0.000 0.515 29 E N -0.895 119.542 120.200 0.395 0.000 2.106 29 E HA -0.397 4.365 4.350 0.686 0.000 0.192 29 E C 2.736 179.620 176.600 0.472 0.000 0.984 29 E CA 3.162 59.868 56.400 0.510 0.000 0.806 29 E CB -0.478 29.474 29.700 0.420 0.000 0.750 29 E HN 0.548 8.981 8.360 0.307 0.111 0.458 30 S N 0.799 116.711 115.700 0.353 0.000 2.368 30 S HA -0.296 4.371 4.470 0.327 0.000 0.224 30 S C 1.661 176.501 174.600 0.401 0.000 1.029 30 S CA 3.805 62.207 58.200 0.337 0.000 0.988 30 S CB -0.376 62.982 63.200 0.263 0.000 0.838 30 S HN -0.220 8.274 8.310 0.307 0.000 0.462 31 A N 1.648 124.670 122.820 0.335 0.000 1.877 31 A HA -0.225 4.196 4.320 0.169 0.000 0.216 31 A C 1.489 179.197 177.584 0.208 0.000 1.186 31 A CA 2.829 54.993 52.037 0.211 0.000 0.620 31 A CB -0.834 18.237 19.000 0.118 0.000 0.822 31 A HN -0.365 7.984 8.150 0.331 0.000 0.443 32 Y N -0.452 119.963 120.300 0.192 0.000 2.207 32 Y HA -0.482 4.021 4.550 -0.077 0.000 0.287 32 Y C 1.705 177.721 175.900 0.193 0.000 1.156 32 Y CA 2.918 61.134 58.100 0.193 0.000 1.182 32 Y CB -0.269 38.492 38.460 0.502 0.000 0.979 32 Y HN 0.525 8.975 8.280 0.578 0.176 0.521 33 K N -1.277 119.143 120.400 0.033 0.000 2.057 33 K HA -0.446 3.654 4.320 -0.367 0.000 0.207 33 K C 2.668 179.261 176.600 -0.012 0.000 1.049 33 K CA 3.708 59.935 56.287 -0.099 0.000 0.931 33 K CB -0.384 32.149 32.500 0.056 0.000 0.714 33 K HN -0.009 8.214 8.250 0.288 0.199 0.440 34 H N -1.131 118.041 119.070 0.170 0.000 2.428 34 H HA -0.161 4.562 4.556 0.278 0.000 0.296 34 H C 2.257 177.901 175.328 0.527 0.000 1.062 34 H CA 3.943 60.214 56.048 0.373 0.000 1.350 34 H CB 0.549 30.607 29.762 0.495 0.000 1.403 34 H HN -0.672 7.825 8.280 0.495 0.079 0.533 35 I N 0.449 121.251 120.570 0.386 0.000 2.163 35 I HA -0.495 3.772 4.170 0.161 0.000 0.240 35 I C 1.416 177.611 176.117 0.130 0.000 1.081 35 I CA 4.790 66.177 61.300 0.144 0.000 1.353 35 I CB -0.078 37.756 38.000 -0.277 0.000 1.054 35 I HN 0.520 8.825 8.210 0.289 0.078 0.407 36 K N -1.557 118.793 120.400 -0.084 0.000 2.211 36 K HA -0.277 4.191 4.320 -0.006 -0.152 0.203 36 K C 2.005 178.545 176.600 -0.100 0.000 1.050 36 K CA 2.666 58.875 56.287 -0.130 0.000 0.945 36 K CB -0.652 31.603 32.500 -0.408 0.000 0.732 36 K HN 0.413 8.414 8.250 -0.221 0.116 0.451 37 D N -0.076 120.263 120.400 -0.101 0.000 2.097 37 D HA -0.268 4.253 4.640 -0.200 0.000 0.195 37 D C 2.260 178.404 176.300 -0.260 0.000 0.989 37 D CA 3.286 57.170 54.000 -0.194 0.000 0.827 37 D CB 0.265 40.913 40.800 -0.253 0.000 0.966 37 D HN -0.340 7.887 8.370 -0.061 0.107 0.456 38 H N -0.657 118.315 119.070 -0.163 0.000 2.370 38 H HA 0.020 4.426 4.556 -0.250 0.000 0.304 38 H C 1.786 176.857 175.328 -0.428 0.000 1.055 38 H CA 2.965 58.783 56.048 -0.384 0.000 1.373 38 H CB 1.178 30.535 29.762 -0.676 0.000 1.423 38 H HN -0.669 7.672 8.280 0.102 0.000 0.533 39 F N -1.497 118.565 119.950 0.188 0.000 2.395 39 F HA 0.232 4.856 4.527 0.161 0.000 0.347 39 F C -0.190 175.665 175.800 0.093 0.000 1.157 39 F CA -0.975 57.122 58.000 0.163 0.000 1.272 39 F CB -2.530 36.633 39.000 0.271 0.000 1.607 39 F HN 0.577 8.766 8.300 -0.001 0.110 0.571 40 R N 2.079 122.653 120.500 0.124 0.000 2.046 40 R HA -0.055 4.279 4.340 -0.010 0.000 0.223 40 R C 0.623 176.932 176.300 0.014 0.000 1.179 40 R CA 2.835 58.919 56.100 -0.028 0.000 0.952 40 R CB 0.425 30.599 30.300 -0.209 0.000 0.843 40 R HN -0.646 7.677 8.270 0.088 0.000 0.439 41 H N -2.969 116.183 119.070 0.136 0.000 2.505 41 H HA 0.142 4.777 4.556 0.130 0.000 0.289 41 H C -1.250 174.170 175.328 0.152 0.000 1.052 41 H CA -1.576 54.549 56.048 0.128 0.000 1.156 41 H CB -0.017 29.800 29.762 0.092 0.000 1.507 41 H HN -0.123 8.186 8.280 0.049 0.000 0.548 42 K N 1.966 122.547 120.400 0.302 0.000 2.310 42 K HA -0.042 4.421 4.320 0.240 0.000 0.290 42 K C -0.988 175.759 176.600 0.246 0.000 1.077 42 K CA -0.598 55.864 56.287 0.293 0.000 0.922 42 K CB -0.571 32.199 32.500 0.450 0.000 1.057 42 K HN -0.521 7.886 8.250 0.294 0.019 0.479 43 L N 5.468 126.788 121.223 0.161 0.000 2.467 43 L HA -0.193 4.240 4.340 0.154 0.000 0.270 43 L C 1.322 178.207 176.870 0.026 0.000 1.205 43 L CA 0.287 55.191 54.840 0.106 0.000 0.828 43 L CB 0.207 42.299 42.059 0.055 0.000 1.101 43 L HN 0.444 8.760 8.230 0.143 0.000 0.479 44 L N 2.229 123.435 121.223 -0.029 0.000 2.079 44 L HA -0.270 3.976 4.340 -0.157 0.000 0.210 44 L C 0.922 177.638 176.870 -0.258 0.000 1.081 44 L CA 3.294 58.009 54.840 -0.209 0.000 0.752 44 L CB 0.115 41.940 42.059 -0.390 0.000 0.896 44 L HN -0.041 8.204 8.230 0.026 0.000 0.433 45 K N -8.714 111.531 120.400 -0.260 0.000 2.417 45 K HA -0.076 4.131 4.320 -0.188 0.000 0.196 45 K C -0.503 176.013 176.600 -0.140 0.000 1.023 45 K CA 0.050 56.201 56.287 -0.227 0.000 1.122 45 K CB -1.418 30.891 32.500 -0.319 0.000 0.850 45 K HN 0.025 8.095 8.250 -0.245 0.033 0.521 46 D N -2.449 117.888 120.400 -0.106 0.000 2.433 46 D HA 0.176 4.773 4.640 -0.070 0.000 0.211 46 D C -0.559 175.698 176.300 -0.072 0.000 1.114 46 D CA -0.663 53.298 54.000 -0.064 0.000 0.837 46 D CB 1.489 42.284 40.800 -0.009 0.000 0.984 46 D HN -0.592 7.530 8.370 -0.108 0.184 0.505 47 I N 0.547 121.028 120.570 -0.148 0.000 2.664 47 I HA -0.287 3.822 4.170 -0.101 0.000 0.284 47 I C -0.065 175.941 176.117 -0.184 0.000 1.154 47 I CA -0.546 60.627 61.300 -0.211 0.000 1.402 47 I CB -2.154 35.561 38.000 -0.475 0.000 1.395 47 I HN -0.809 7.248 8.210 -0.163 0.055 0.545 48 K N 7.307 127.671 120.400 -0.061 0.000 2.144 48 K HA 0.201 4.456 4.320 -0.108 0.000 0.270 48 K C 1.022 177.610 176.600 -0.020 0.000 1.005 48 K CA -1.593 54.663 56.287 -0.052 0.000 0.932 48 K CB 1.397 33.900 32.500 0.006 0.000 1.021 48 K HN 0.347 8.994 8.250 0.025 -0.382 0.462 49 R N 3.377 123.853 120.500 -0.040 0.000 2.189 49 R HA -0.264 4.188 4.340 0.023 -0.099 0.218 49 R C 0.976 177.364 176.300 0.147 0.000 1.074 49 R CA 3.098 59.221 56.100 0.039 0.000 0.991 49 R CB -0.888 29.428 30.300 0.026 0.000 0.883 49 R HN 0.480 8.707 8.270 -0.072 0.000 0.457 50 T N -2.515 112.100 114.554 0.101 0.000 2.777 50 T HA -0.244 4.170 4.350 0.106 0.000 0.266 50 T C 1.586 176.367 174.700 0.134 0.000 1.040 50 T CA 3.439 65.601 62.100 0.104 0.000 1.141 50 T CB -0.813 68.095 68.868 0.066 0.000 0.868 50 T HN 0.123 8.361 8.240 0.059 0.037 0.444 51 E N 2.017 122.316 120.200 0.165 0.000 2.152 51 E HA -0.263 4.177 4.350 0.150 0.000 0.192 51 E C 1.976 178.759 176.600 0.305 0.000 0.983 51 E CA 2.133 58.657 56.400 0.207 0.000 0.818 51 E CB -1.212 28.633 29.700 0.241 0.000 0.758 51 E HN -0.450 7.998 8.360 0.147 0.000 0.467 52 Y N 2.510 122.923 120.300 0.189 0.000 2.224 52 Y HA -0.455 4.311 4.550 0.360 0.000 0.289 52 Y C 1.804 177.832 175.900 0.214 0.000 1.146 52 Y CA 3.523 61.747 58.100 0.207 0.000 1.182 52 Y CB -0.012 38.456 38.460 0.014 0.000 0.983 52 Y HN -0.260 8.229 8.280 0.347 0.000 0.524 53 Q N -0.939 118.962 119.800 0.169 0.000 2.084 53 Q HA -0.342 4.004 4.340 0.010 0.000 0.202 53 Q C 2.434 178.445 176.000 0.019 0.000 0.978 53 Q CA 3.021 58.862 55.803 0.063 0.000 0.844 53 Q CB -0.396 28.401 28.738 0.097 0.000 0.898 53 Q HN -0.286 8.050 8.270 0.251 0.085 0.426 54 K N -1.489 118.946 120.400 0.059 0.000 2.148 54 K HA -0.267 4.058 4.320 0.008 0.000 0.204 54 K C 2.516 179.105 176.600 -0.018 0.000 1.050 54 K CA 1.892 58.196 56.287 0.029 0.000 0.942 54 K CB -0.766 31.768 32.500 0.056 0.000 0.724 54 K HN -0.643 7.579 8.250 0.103 0.090 0.446 55 F N 1.816 121.650 119.950 -0.193 0.000 2.134 55 F HA -0.268 3.882 4.527 -0.629 0.000 0.299 55 F C 1.304 176.979 175.800 -0.208 0.000 1.097 55 F CA 3.275 61.062 58.000 -0.355 0.000 1.264 55 F CB 0.024 38.874 39.000 -0.251 0.000 1.001 55 F HN -0.092 8.203 8.300 0.155 0.099 0.479 56 L N -1.675 119.379 121.223 -0.282 0.000 2.093 56 L HA -0.536 3.517 4.340 -0.479 0.000 0.208 56 L C 2.102 178.883 176.870 -0.149 0.000 1.085 56 L CA 3.123 57.785 54.840 -0.298 0.000 0.755 56 L CB -0.725 41.215 42.059 -0.199 0.000 0.904 56 L HN -0.360 7.710 8.230 -0.123 0.086 0.435 57 N N -0.996 117.649 118.700 -0.092 0.000 2.104 57 N HA -0.308 4.427 4.740 -0.008 0.000 0.190 57 N C 1.646 177.132 175.510 -0.040 0.000 1.024 57 N CA 2.812 55.837 53.050 -0.042 0.000 0.853 57 N CB -0.454 38.010 38.487 -0.040 0.000 1.008 57 N HN -0.087 8.239 8.380 -0.090 0.000 0.424 58 E N -0.632 119.531 120.200 -0.062 0.000 2.107 58 E HA -0.269 4.085 4.350 0.008 0.000 0.191 58 E C 2.066 178.650 176.600 -0.027 0.000 0.982 58 E CA 2.498 58.891 56.400 -0.011 0.000 0.809 58 E CB 0.304 30.044 29.700 0.067 0.000 0.756 58 E HN -0.702 7.598 8.360 -0.099 0.000 0.459 59 Y N 1.202 121.323 120.300 -0.297 0.000 2.242 59 Y HA -0.094 4.273 4.550 -0.305 0.000 0.291 59 Y C 1.817 177.625 175.900 -0.152 0.000 1.137 59 Y CA 2.531 60.417 58.100 -0.357 0.000 1.181 59 Y CB 0.430 38.464 38.460 -0.711 0.000 0.989 59 Y HN -0.173 7.906 8.280 -0.204 0.079 0.527 60 G N -4.272 104.522 108.800 -0.010 0.000 2.679 60 G HA2 -0.234 3.744 3.960 0.029 0.000 0.212 60 G HA3 -0.234 3.955 3.960 0.057 -0.195 0.212 60 G C -0.103 174.784 174.900 -0.021 0.000 1.137 60 G CA 1.517 46.625 45.100 0.013 0.000 0.787 60 G HN 0.463 8.634 8.290 -0.008 0.115 0.534 61 L N -2.537 118.655 121.223 -0.051 0.000 2.416 61 L HA 0.000 4.319 4.340 -0.035 0.000 0.216 61 L C 0.712 177.519 176.870 -0.105 0.000 1.098 61 L CA 1.280 56.088 54.840 -0.053 0.000 0.840 61 L CB 0.389 42.428 42.059 -0.032 0.000 0.981 61 L HN -0.719 7.284 8.230 -0.056 0.193 0.462 62 T N -6.436 108.013 114.554 -0.176 0.000 2.971 62 T HA 0.027 4.226 4.350 -0.250 0.000 0.252 62 T C 0.398 174.725 174.700 -0.621 0.000 1.022 62 T CA 0.289 62.196 62.100 -0.322 0.000 0.980 62 T CB 1.328 70.048 68.868 -0.245 0.000 1.044 62 T HN -0.584 7.384 8.240 -0.180 0.164 0.501 63 H N 0.421 119.269 119.070 -0.370 0.000 2.946 63 H HA 0.277 4.702 4.556 -0.217 0.000 0.365 63 H C -1.506 173.738 175.328 -0.141 0.000 1.197 63 H CA -0.771 55.086 56.048 -0.318 0.000 1.131 63 H CB 3.745 33.142 29.762 -0.610 0.000 1.849 63 H HN -0.532 7.607 8.280 -0.234 0.000 0.555 64 S N 0.112 115.856 115.700 0.073 0.000 2.634 64 S HA 0.073 4.590 4.470 0.078 0.000 0.261 64 S C 0.750 175.425 174.600 0.125 0.000 1.271 64 S CA -0.406 57.850 58.200 0.093 0.000 0.985 64 S CB 1.911 65.170 63.200 0.097 0.000 0.968 64 S HN 0.147 8.518 8.310 0.101 0.000 0.568 65 Y N 3.827 124.148 120.300 0.035 0.000 2.145 65 Y HA -0.406 4.160 4.550 0.025 0.000 0.286 65 Y C 1.584 177.498 175.900 0.023 0.000 1.145 65 Y CA 4.541 62.654 58.100 0.022 0.000 1.148 65 Y CB -0.023 38.436 38.460 -0.002 0.000 0.981 65 Y HN 0.459 8.887 8.280 0.246 0.000 0.507 66 E N -1.947 118.237 120.200 -0.026 0.000 2.153 66 E HA -0.298 3.888 4.350 -0.274 0.000 0.194 66 E C 1.656 178.175 176.600 -0.136 0.000 0.988 66 E CA 4.123 60.452 56.400 -0.120 0.000 0.811 66 E CB -0.878 28.844 29.700 0.036 0.000 0.746 66 E HN 0.614 9.074 8.360 0.166 0.000 0.466 67 T N 0.514 115.066 114.554 -0.003 0.000 2.812 67 T HA -0.268 4.146 4.350 0.107 0.000 0.264 67 T C 1.484 176.220 174.700 0.060 0.000 1.042 67 T CA 4.413 66.572 62.100 0.097 0.000 1.140 67 T CB -0.458 68.537 68.868 0.212 0.000 0.870 67 T HN -0.180 7.974 8.240 0.044 0.113 0.445 68 I N 1.855 122.452 120.570 0.044 0.000 2.439 68 I HA -0.370 3.792 4.170 -0.014 0.000 0.251 68 I C 0.685 176.647 176.117 -0.259 0.000 1.139 68 I CA 2.461 63.748 61.300 -0.021 0.000 1.438 68 I CB -0.083 37.962 38.000 0.075 0.000 1.085 68 I HN -0.189 8.034 8.210 0.022 0.000 0.427 69 R N 0.379 120.621 120.500 -0.431 0.000 2.073 69 R HA -0.492 3.613 4.340 -0.393 0.000 0.234 69 R C 1.944 178.003 176.300 -0.402 0.000 1.134 69 R CA 4.170 59.975 56.100 -0.491 0.000 0.952 69 R CB -0.004 29.822 30.300 -0.791 0.000 0.850 69 R HN 0.478 8.339 8.270 -0.504 0.107 0.433 70 K N -1.179 118.951 120.400 -0.449 0.000 2.097 70 K HA -0.161 3.796 4.320 -0.605 0.000 0.205 70 K C 2.801 178.715 176.600 -1.143 0.000 1.050 70 K CA 2.581 58.445 56.287 -0.704 0.000 0.938 70 K CB -0.544 31.608 32.500 -0.581 0.000 0.718 70 K HN -0.447 7.571 8.250 -0.387 0.000 0.442 71 L N 1.042 121.871 121.223 -0.656 0.000 2.013 71 L HA -0.389 3.787 4.340 -0.274 0.000 0.212 71 L C 1.243 177.978 176.870 -0.224 0.000 1.073 71 L CA 3.308 57.900 54.840 -0.414 0.000 0.753 71 L CB -0.426 41.362 42.059 -0.451 0.000 0.890 71 L HN -0.348 7.613 8.230 -0.449 0.000 0.432 72 N N -1.378 117.204 118.700 -0.196 0.000 2.069 72 N HA -0.357 4.463 4.740 0.133 0.000 0.191 72 N C 1.960 177.481 175.510 0.019 0.000 1.031 72 N CA 2.976 56.019 53.050 -0.011 0.000 0.852 72 N CB -0.331 38.136 38.487 -0.034 0.000 1.018 72 N HN 0.038 8.257 8.380 -0.268 0.000 0.423 73 S N 1.117 116.742 115.700 -0.124 0.000 2.399 73 S HA -0.250 4.247 4.470 0.045 0.000 0.231 73 S C 2.488 177.193 174.600 0.175 0.000 1.022 73 S CA 3.197 61.385 58.200 -0.020 0.000 0.983 73 S CB -0.674 62.474 63.200 -0.088 0.000 0.803 73 S HN -0.321 7.829 8.310 -0.267 0.000 0.480 74 Y N 2.153 122.570 120.300 0.195 0.000 2.163 74 Y HA -0.189 4.651 4.550 0.484 0.000 0.288 74 Y C 2.400 178.463 175.900 0.272 0.000 1.136 74 Y CA 1.535 59.846 58.100 0.352 0.000 1.147 74 Y CB -1.140 37.562 38.460 0.404 0.000 0.987 74 Y HN -0.372 7.626 8.280 -0.290 0.107 0.509 75 I N -1.033 119.831 120.570 0.490 0.000 2.226 75 I HA -0.633 3.874 4.170 0.561 0.000 0.245 75 I C 1.830 178.158 176.117 0.353 0.000 1.100 75 I CA 4.118 65.707 61.300 0.483 0.000 1.374 75 I CB -0.388 37.955 38.000 0.571 0.000 1.057 75 I HN 0.158 8.624 8.210 0.428 0.000 0.413 76 R N -0.528 120.118 120.500 0.243 0.000 2.083 76 R HA -0.513 3.896 4.340 0.115 0.000 0.237 76 R C 2.177 178.564 176.300 0.145 0.000 1.137 76 R CA 4.378 60.571 56.100 0.154 0.000 0.951 76 R CB -0.160 30.202 30.300 0.103 0.000 0.851 76 R HN 0.546 8.848 8.270 0.238 0.110 0.434 77 N N -0.668 118.119 118.700 0.145 0.000 2.270 77 N HA -0.245 4.600 4.740 0.174 0.000 0.181 77 N C 2.012 177.446 175.510 -0.126 0.000 1.016 77 N CA 3.482 56.625 53.050 0.156 0.000 0.870 77 N CB -0.301 38.440 38.487 0.423 0.000 0.979 77 N HN -0.242 8.255 8.380 0.196 0.000 0.431 78 A N 1.099 123.571 122.820 -0.580 0.000 1.877 78 A HA -0.277 2.780 4.320 -2.105 0.000 0.216 78 A C 1.777 179.143 177.584 -0.363 0.000 1.186 78 A CA 3.109 54.536 52.037 -1.018 0.000 0.620 78 A CB -0.570 18.011 19.000 -0.699 0.000 0.822 78 A HN 0.248 7.975 8.150 -0.363 0.206 0.443 79 F N -2.937 116.918 119.950 -0.158 0.000 2.259 79 F HA -0.331 4.100 4.527 -0.161 0.000 0.298 79 F C 1.823 177.589 175.800 -0.058 0.000 1.088 79 F CA 4.079 61.994 58.000 -0.142 0.000 1.358 79 F CB -0.153 38.718 39.000 -0.216 0.000 1.040 79 F HN 0.027 8.406 8.300 0.133 0.000 0.505 80 D N -0.236 120.255 120.400 0.152 0.000 2.144 80 D HA -0.340 4.383 4.640 0.138 0.000 0.199 80 D C 2.229 178.638 176.300 0.180 0.000 0.984 80 D CA 3.890 57.977 54.000 0.145 0.000 0.834 80 D CB 0.099 40.978 40.800 0.133 0.000 0.955 80 D HN -0.015 8.262 8.370 0.141 0.177 0.465 81 D N -0.376 120.136 120.400 0.187 0.000 2.097 81 D HA -0.296 4.493 4.640 0.248 0.000 0.197 81 D C 1.843 178.321 176.300 0.296 0.000 0.984 81 D CA 3.325 57.492 54.000 0.278 0.000 0.826 81 D CB 0.405 41.476 40.800 0.453 0.000 0.973 81 D HN 0.089 8.423 8.370 0.127 0.113 0.460 82 A N 0.406 123.366 122.820 0.233 0.000 1.933 82 A HA -0.244 4.278 4.320 0.337 0.000 0.218 82 A C 1.916 179.599 177.584 0.165 0.000 1.175 82 A CA 2.986 55.150 52.037 0.210 0.000 0.628 82 A CB -0.477 18.490 19.000 -0.055 0.000 0.814 82 A HN -0.221 8.019 8.150 0.149 0.000 0.444 83 I N -1.598 119.051 120.570 0.132 0.000 2.439 83 I HA -0.388 3.993 4.170 0.061 -0.174 0.251 83 I C 1.333 177.527 176.117 0.128 0.000 1.139 83 I CA 2.583 63.944 61.300 0.102 0.000 1.438 83 I CB 0.162 38.212 38.000 0.084 0.000 1.085 83 I HN 0.229 8.409 8.210 0.133 0.110 0.427 84 H N 0.179 119.305 119.070 0.093 0.000 2.387 84 H HA -0.255 4.343 4.556 0.071 0.000 0.299 84 H C 1.444 176.827 175.328 0.092 0.000 1.090 84 H CA 3.168 59.270 56.048 0.089 0.000 1.332 84 H CB 0.345 30.170 29.762 0.105 0.000 1.386 84 H HN -0.557 7.791 8.280 0.293 0.107 0.516 85 E N -1.766 118.554 120.200 0.200 0.000 2.478 85 E HA -0.017 4.396 4.350 0.106 0.000 0.194 85 E C 0.328 176.989 176.600 0.103 0.000 1.045 85 E CA -0.148 56.343 56.400 0.151 0.000 0.868 85 E CB 0.180 30.008 29.700 0.214 0.000 0.885 85 E HN -0.382 8.015 8.360 0.265 0.123 0.505 86 G N -3.146 105.711 108.800 0.094 0.000 2.149 86 G HA2 -0.360 3.625 3.960 0.040 0.000 0.235 86 G HA3 -0.360 3.630 3.960 0.049 0.000 0.235 86 G C -0.540 174.441 174.900 0.135 0.000 1.018 86 G CA 0.176 45.319 45.100 0.073 0.000 0.728 86 G HN -0.163 8.000 8.290 0.103 0.189 0.508 87 Y N 0.138 120.436 120.300 -0.003 0.000 2.422 87 Y HA 0.256 4.795 4.550 -0.018 0.000 0.291 87 Y C -0.934 174.928 175.900 -0.063 0.000 1.144 87 Y CA 0.446 58.529 58.100 -0.029 0.000 1.208 87 Y CB 2.005 40.447 38.460 -0.031 0.000 1.195 87 Y HN 0.363 8.670 8.280 0.211 0.099 0.535 88 V N -1.028 118.743 119.914 -0.239 0.000 2.837 88 V HA 0.152 3.990 4.120 -0.469 0.000 0.310 88 V C -0.518 175.500 176.094 -0.126 0.000 1.059 88 V CA -1.479 60.638 62.300 -0.306 0.000 1.004 88 V CB 1.506 33.178 31.823 -0.253 0.000 1.045 88 V HN -0.770 7.272 8.190 -0.043 0.122 0.465 89 I N 3.142 123.639 120.570 -0.123 0.000 4.770 89 I HA 0.057 4.189 4.170 -0.062 0.000 0.327 89 I C -1.025 175.031 176.117 -0.101 0.000 1.271 89 I CA 0.117 61.364 61.300 -0.088 0.000 1.320 89 I CB 1.415 39.362 38.000 -0.088 0.000 1.319 89 I HN 0.125 8.242 8.210 -0.156 0.000 0.462 90 K N 1.631 121.954 120.400 -0.128 0.000 2.281 90 K HA 0.164 4.376 4.320 -0.180 0.000 0.272 90 K C -1.440 174.960 176.600 -0.334 0.000 1.048 90 K CA -1.128 55.042 56.287 -0.194 0.000 0.898 90 K CB -0.136 32.249 32.500 -0.191 0.000 1.128 90 K HN -0.254 7.922 8.250 -0.123 0.000 0.460 91 N N 4.928 123.394 118.700 -0.390 0.000 2.501 91 N HA 0.286 4.312 4.740 -1.190 0.000 0.245 91 N C -1.031 174.080 175.510 -0.664 0.000 0.974 91 N CA -2.247 50.400 53.050 -0.672 0.000 0.941 91 N CB 0.243 38.498 38.487 -0.387 0.000 1.122 91 N HN 0.211 8.428 8.380 -0.272 0.000 0.507 92 P HA 0.168 4.340 4.420 -0.414 0.000 0.255 92 P C -0.452 176.455 177.300 -0.655 0.000 1.301 92 P CA 0.245 62.920 63.100 -0.708 0.000 0.817 92 P CB 0.270 31.473 31.700 -0.829 0.000 1.259 93 T N -3.162 111.022 114.554 -0.616 0.000 3.160 93 T HA -0.133 4.028 4.350 -0.315 0.000 0.257 93 T C 1.149 175.824 174.700 -0.041 0.000 1.147 93 T CA 1.629 63.537 62.100 -0.319 0.000 1.064 93 T CB -1.296 67.419 68.868 -0.255 0.000 0.949 93 T HN 0.233 7.967 8.240 -0.645 0.119 0.526 94 Y N 4.699 124.918 120.300 -0.135 0.000 2.181 94 Y HA -0.352 4.169 4.550 -0.047 0.000 0.288 94 Y C -0.143 175.768 175.900 0.018 0.000 1.146 94 Y CA 2.753 60.821 58.100 -0.054 0.000 1.164 94 Y CB 0.049 38.468 38.460 -0.069 0.000 0.982 94 Y HN -0.673 7.521 8.280 0.005 0.088 0.515 95 K N -2.558 117.955 120.400 0.187 0.000 2.965 95 K HA 0.124 4.461 4.320 0.029 0.000 0.216 95 K C -1.046 175.677 176.600 0.205 0.000 1.164 95 K CA -1.904 54.477 56.287 0.157 0.000 1.153 95 K CB -0.987 31.647 32.500 0.222 0.000 1.045 95 K HN -0.668 7.717 8.250 0.240 0.008 0.460 96 A N 1.492 124.432 122.820 0.200 0.000 3.051 96 A HA 0.028 4.518 4.320 0.284 0.000 0.257 96 A C -1.365 176.283 177.584 0.108 0.000 1.785 96 A CA -0.735 51.445 52.037 0.238 0.000 1.420 96 A CB -1.121 18.046 19.000 0.278 0.000 1.063 96 A HN -0.453 7.682 8.150 0.114 0.084 0.630 97 E N 1.522 121.790 120.200 0.113 0.000 2.166 97 E HA -0.040 4.389 4.350 0.132 0.000 0.279 97 E C -0.604 176.094 176.600 0.164 0.000 1.095 97 E CA -0.706 55.802 56.400 0.179 0.000 0.888 97 E CB 0.486 30.381 29.700 0.325 0.000 1.041 97 E HN -0.094 8.265 8.360 0.114 0.070 0.414 98 L N 6.481 127.755 121.223 0.086 0.000 2.437 98 L HA 0.020 4.388 4.340 0.046 0.000 0.243 98 L C -0.589 176.331 176.870 0.083 0.000 1.346 98 L CA -0.973 53.912 54.840 0.075 0.000 1.233 98 L CB -1.782 40.334 42.059 0.095 0.000 1.436 98 L HN 0.635 8.900 8.230 0.058 0.000 0.416 99 H N 2.537 121.656 119.070 0.081 0.000 2.914 99 H HA 0.088 4.707 4.556 0.105 0.000 0.264 99 H C -1.180 174.199 175.328 0.085 0.000 1.433 99 H CA -1.119 54.981 56.048 0.086 0.000 1.342 99 H CB -0.284 29.514 29.762 0.059 0.000 1.582 99 H HN -0.044 8.334 8.280 0.265 0.060 0.525 100 A N 6.998 129.931 122.820 0.188 0.000 2.655 100 A HA 0.001 4.489 4.320 0.121 -0.096 0.297 100 A C 0.064 177.721 177.584 0.123 0.000 1.461 100 A CA -0.112 52.016 52.037 0.151 0.000 1.146 100 A CB -0.428 18.687 19.000 0.191 0.000 1.108 100 A HN -0.194 8.076 8.150 0.199 0.000 0.550 101 S N 5.737 121.499 115.700 0.103 0.000 2.515 101 S HA -0.194 4.350 4.470 0.124 0.000 0.231 101 S C 1.871 176.501 174.600 0.049 0.000 0.987 101 S CA 2.541 60.793 58.200 0.086 0.000 0.936 101 S CB -0.177 63.056 63.200 0.055 0.000 0.766 101 S HN 0.196 8.462 8.310 0.088 0.097 0.528 102 V N 1.576 121.511 119.914 0.035 0.000 2.490 102 V HA -0.359 3.761 4.120 -0.001 0.000 0.250 102 V C 0.422 176.537 176.094 0.035 0.000 1.061 102 V CA 3.343 65.653 62.300 0.017 0.000 1.064 102 V CB 0.159 31.984 31.823 0.003 0.000 0.670 102 V HN -0.363 7.802 8.190 0.039 0.048 0.461 103 L N -3.485 117.774 121.223 0.060 0.000 3.347 103 L HA 0.331 4.714 4.340 0.071 0.000 0.306 103 L C -1.571 175.357 176.870 0.097 0.000 1.301 103 L CA -1.637 53.247 54.840 0.073 0.000 0.985 103 L CB 0.550 42.647 42.059 0.063 0.000 1.400 103 L HN -0.373 7.761 8.230 0.071 0.139 0.601 104 E N 1.203 121.469 120.200 0.110 0.000 2.168 104 E HA -0.231 4.204 4.350 0.142 0.000 0.254 104 E C -0.905 175.803 176.600 0.180 0.000 1.228 104 E CA -0.112 56.387 56.400 0.165 0.000 0.956 104 E CB -0.668 29.159 29.700 0.212 0.000 1.031 104 E HN -0.823 7.479 8.360 0.093 0.113 0.441 105 H N 6.046 125.110 119.070 -0.011 0.000 2.723 105 H HA 0.167 4.752 4.556 0.048 0.000 0.294 105 H C -0.746 174.466 175.328 -0.194 0.000 1.079 105 H CA 0.082 56.108 56.048 -0.037 0.000 1.411 105 H CB 0.131 29.856 29.762 -0.062 0.000 1.439 105 H HN 0.110 8.453 8.280 0.105 0.000 0.474 106 H N 6.468 125.437 119.070 -0.168 0.000 3.218 106 H HA 0.223 4.853 4.556 0.124 0.000 0.303 106 H C -0.631 174.672 175.328 -0.040 0.000 1.605 106 H CA -1.278 54.751 56.048 -0.031 0.000 1.298 106 H CB 3.113 32.835 29.762 -0.066 0.000 1.856 106 H HN 0.272 8.430 8.280 -0.203 0.000 0.656 107 H N -0.424 118.762 119.070 0.194 0.000 2.683 107 H HA 0.303 4.997 4.556 0.230 0.000 0.270 107 H C -0.683 174.793 175.328 0.248 0.000 1.201 107 H CA -0.658 55.522 56.048 0.221 0.000 1.277 107 H CB -1.033 28.841 29.762 0.187 0.000 1.400 107 H HN 0.179 8.417 8.280 -0.070 0.000 0.504 108 H N 7.424 126.537 119.070 0.073 0.000 2.652 108 H HA 0.087 4.633 4.556 -0.016 0.000 0.233 108 H C -1.584 173.645 175.328 -0.166 0.000 1.762 108 H CA -0.684 55.333 56.048 -0.052 0.000 1.285 108 H CB -1.429 28.262 29.762 -0.118 0.000 1.668 108 H HN 0.412 8.822 8.280 0.217 0.000 0.550 109 H N 3.306 122.367 119.070 -0.016 0.000 2.717 109 H HA 0.331 4.782 4.556 -0.174 0.000 0.366 109 H C -1.356 173.973 175.328 0.002 0.000 1.132 109 H CA -0.299 55.714 56.048 -0.059 0.000 1.180 109 H CB 2.550 32.316 29.762 0.007 0.000 1.678 109 H HN -0.158 8.206 8.280 0.212 0.043 0.537 110 H N 0.000 119.069 119.070 -0.001 0.000 2.539 110 H HA 0.000 4.566 4.556 0.017 0.000 0.296 110 H CA 0.000 56.038 56.048 -0.016 0.000 1.023 110 H CB 0.000 29.715 29.762 -0.079 0.000 1.292 110 H HN 0.000 8.060 8.280 -0.366 0.000 0.496