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 1ehx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQDPTINPTS ISAKAGSFAD TKITLTPNGN TFNGISELQS SQYTKGTNEV DATA SEQUENCE TLLASYLNTL PENTTKTLTF DFGVGTKNPK LTITVLPKDI PGLE 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 4.489 4.480 0.015 0.000 0.227 1 M C 0.000 176.313 176.300 0.021 0.000 1.140 1 M CA 0.000 55.313 55.300 0.021 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 Q N 0.663 120.477 119.800 0.023 0.000 2.286 2 Q HA 0.181 4.536 4.340 0.024 0.000 0.250 2 Q C -0.903 175.087 176.000 -0.017 0.000 1.021 2 Q CA -0.736 55.079 55.803 0.020 0.000 0.930 2 Q CB 2.163 30.936 28.738 0.059 0.000 1.266 2 Q HN -0.238 8.047 8.270 0.026 0.000 0.491 3 D N -1.641 118.740 120.400 -0.030 0.000 2.980 3 D HA 0.328 4.926 4.640 -0.071 0.000 0.333 3 D C -2.022 174.208 176.300 -0.116 0.000 1.356 3 D CA -2.290 51.672 54.000 -0.063 0.000 0.847 3 D CB -0.105 40.671 40.800 -0.039 0.000 1.122 3 D HN 0.054 8.622 8.370 -0.008 -0.202 0.475 4 P HA 0.158 4.526 4.420 -0.294 -0.125 0.280 4 P C -0.770 176.281 177.300 -0.416 0.000 1.244 4 P CA -0.767 62.079 63.100 -0.423 0.000 0.784 4 P CB 1.228 32.362 31.700 -0.944 0.000 0.913 5 T N 6.203 120.552 114.554 -0.343 0.000 2.842 5 T HA 0.330 4.524 4.350 -0.260 0.000 0.308 5 T C -1.296 173.231 174.700 -0.288 0.000 1.041 5 T CA -0.677 61.265 62.100 -0.264 0.000 0.964 5 T CB 0.481 69.254 68.868 -0.159 0.000 0.972 5 T HN 0.131 8.196 8.240 -0.292 0.000 0.460 6 I N 1.589 121.960 120.570 -0.332 0.000 3.445 6 I HA 1.019 5.213 4.170 -0.289 -0.197 0.303 6 I C -1.721 174.243 176.117 -0.255 0.000 1.129 6 I CA -3.189 57.906 61.300 -0.342 0.000 0.989 6 I CB 3.863 41.544 38.000 -0.532 0.000 1.314 6 I HN -0.233 7.781 8.210 -0.327 0.000 0.488 7 N N 0.352 118.893 118.700 -0.265 0.000 2.150 7 N HA -0.165 4.506 4.740 -0.115 0.000 0.222 7 N C -1.113 174.340 175.510 -0.095 0.000 1.280 7 N CA 0.128 53.087 53.050 -0.150 0.000 0.867 7 N CB -1.223 37.189 38.487 -0.126 0.000 1.077 7 N HN -0.287 7.879 8.380 -0.358 0.000 0.444 8 P HA -0.144 4.259 4.420 -0.029 0.000 0.295 8 P C -0.868 176.436 177.300 0.007 0.000 1.300 8 P CA 0.735 63.825 63.100 -0.016 0.000 0.801 8 P CB 0.379 32.082 31.700 0.006 0.000 1.420 9 T N -5.936 108.630 114.554 0.020 0.000 3.058 9 T HA 0.186 4.719 4.350 0.054 -0.150 0.278 9 T C -1.051 173.675 174.700 0.043 0.000 0.974 9 T CA 0.541 62.662 62.100 0.036 0.000 0.893 9 T CB 1.333 70.213 68.868 0.020 0.000 1.138 9 T HN -0.076 8.174 8.240 0.016 0.000 0.529 10 S N 0.595 116.321 115.700 0.044 0.000 2.578 10 S HA 0.297 4.932 4.470 0.049 -0.136 0.285 10 S C -1.849 172.786 174.600 0.058 0.000 1.126 10 S CA -0.245 57.983 58.200 0.047 0.000 0.878 10 S CB 2.413 65.635 63.200 0.037 0.000 1.091 10 S HN -0.556 7.778 8.310 0.040 0.000 0.450 11 I N -3.189 117.427 120.570 0.076 0.000 3.195 11 I HA 0.626 4.850 4.170 0.090 0.000 0.313 11 I C -2.028 174.177 176.117 0.146 0.000 1.237 11 I CA -1.752 59.615 61.300 0.112 0.000 0.963 11 I CB 4.111 42.203 38.000 0.153 0.000 1.278 11 I HN 0.818 8.947 8.210 0.068 0.122 0.460 12 S N 0.804 116.607 115.700 0.171 0.000 2.548 12 S HA 0.233 5.044 4.470 0.244 -0.195 0.276 12 S C -1.443 173.255 174.600 0.164 0.000 1.129 12 S CA -0.689 57.623 58.200 0.186 0.000 0.931 12 S CB 2.293 65.550 63.200 0.096 0.000 1.068 12 S HN 0.143 8.539 8.310 0.143 0.000 0.480 13 A N 2.259 125.208 122.820 0.214 0.000 2.567 13 A HA 0.261 4.479 4.320 -0.170 0.000 0.291 13 A C -2.263 175.243 177.584 -0.130 0.000 1.048 13 A CA -0.164 51.746 52.037 -0.213 0.000 0.661 13 A CB 3.294 21.690 19.000 -1.007 0.000 1.288 13 A HN 0.828 9.212 8.150 0.390 0.000 0.424 14 K N 0.242 120.498 120.400 -0.240 0.000 2.326 14 K HA -0.018 4.474 4.320 0.022 -0.159 0.275 14 K C -0.193 176.415 176.600 0.014 0.000 1.018 14 K CA -0.289 55.955 56.287 -0.072 0.000 0.962 14 K CB 1.376 33.824 32.500 -0.087 0.000 0.953 14 K HN -0.084 7.978 8.250 -0.313 0.000 0.475 15 A N 4.077 126.996 122.820 0.164 0.000 2.500 15 A HA -0.168 4.455 4.320 0.505 0.000 0.285 15 A C -0.477 177.188 177.584 0.135 0.000 1.183 15 A CA 1.368 53.545 52.037 0.234 0.000 0.851 15 A CB -1.013 18.049 19.000 0.104 0.000 1.091 15 A HN 0.474 8.682 8.150 0.116 0.012 0.521 16 G N 3.604 112.520 108.800 0.193 0.000 3.134 16 G HA2 -0.199 3.826 3.960 0.108 0.000 0.195 16 G HA3 -0.199 3.786 3.960 0.041 0.000 0.195 16 G C 0.047 174.956 174.900 0.015 0.000 1.054 16 G CA 0.412 45.564 45.100 0.087 0.000 0.828 16 G HN -0.234 8.319 8.290 0.439 0.000 0.462 17 S N 1.379 116.991 115.700 -0.147 0.000 2.653 17 S HA -0.167 4.218 4.470 -0.142 0.000 0.233 17 S C 0.617 175.011 174.600 -0.342 0.000 0.970 17 S CA 1.553 59.594 58.200 -0.265 0.000 0.947 17 S CB 0.056 63.035 63.200 -0.368 0.000 0.771 17 S HN -0.237 7.862 8.310 -0.171 0.109 0.538 18 F N 2.352 122.306 119.950 0.006 0.000 2.509 18 F HA 0.084 4.625 4.527 0.023 0.000 0.344 18 F C -1.474 174.345 175.800 0.033 0.000 1.197 18 F CA -1.626 56.386 58.000 0.019 0.000 1.294 18 F CB -1.345 37.663 39.000 0.013 0.000 1.643 18 F HN -0.438 7.769 8.300 0.102 0.154 0.596 19 A N 0.876 123.780 122.820 0.139 0.000 2.425 19 A HA -0.151 4.233 4.320 0.106 0.000 0.242 19 A C -0.292 177.370 177.584 0.131 0.000 1.077 19 A CA -0.215 51.888 52.037 0.109 0.000 0.781 19 A CB 0.553 19.588 19.000 0.059 0.000 1.020 19 A HN -0.596 7.556 8.150 0.070 0.040 0.494 20 D N 1.945 122.413 120.400 0.113 0.000 3.061 20 D HA -0.328 4.654 4.640 0.135 -0.261 0.226 20 D C -0.411 175.953 176.300 0.108 0.000 1.168 20 D CA 1.461 55.530 54.000 0.114 0.000 0.822 20 D CB 0.130 40.984 40.800 0.090 0.000 1.152 20 D HN -0.027 8.402 8.370 0.098 0.000 0.555 21 T N 7.780 122.409 114.554 0.124 0.000 2.809 21 T HA 0.229 4.631 4.350 0.087 0.000 0.284 21 T C -1.678 173.077 174.700 0.092 0.000 0.992 21 T CA -0.654 61.510 62.100 0.107 0.000 0.957 21 T CB 2.688 71.635 68.868 0.132 0.000 0.942 21 T HN 0.288 8.615 8.240 0.144 0.000 0.439 22 K N 6.448 126.887 120.400 0.064 0.000 2.262 22 K HA 0.123 4.476 4.320 0.057 0.000 0.282 22 K C -0.840 175.769 176.600 0.014 0.000 1.066 22 K CA -0.605 55.709 56.287 0.044 0.000 0.901 22 K CB -0.623 31.898 32.500 0.036 0.000 1.089 22 K HN 0.341 8.626 8.250 0.057 0.000 0.476 23 I N 4.677 125.240 120.570 -0.011 0.000 2.677 23 I HA 0.145 4.281 4.170 -0.057 0.000 0.305 23 I C -0.472 175.566 176.117 -0.132 0.000 0.988 23 I CA -0.880 60.371 61.300 -0.081 0.000 1.260 23 I CB 2.815 40.739 38.000 -0.126 0.000 1.410 23 I HN 0.801 8.891 8.210 0.005 0.123 0.523 24 T N 6.661 121.118 114.554 -0.162 0.000 2.758 24 T HA 0.210 4.491 4.350 -0.115 0.000 0.285 24 T C -1.719 172.851 174.700 -0.217 0.000 0.981 24 T CA -0.316 61.695 62.100 -0.147 0.000 0.965 24 T CB 0.319 69.128 68.868 -0.097 0.000 0.927 24 T HN 0.189 8.332 8.240 -0.162 0.000 0.448 25 L N 7.382 128.497 121.223 -0.180 0.000 2.321 25 L HA 0.293 4.484 4.340 -0.248 0.000 0.272 25 L C -1.382 175.487 176.870 -0.001 0.000 1.050 25 L CA -1.232 53.530 54.840 -0.131 0.000 0.893 25 L CB 0.805 42.805 42.059 -0.099 0.000 1.272 25 L HN 0.868 8.936 8.230 -0.128 0.085 0.435 26 T N 6.579 121.085 114.554 -0.080 0.000 2.754 26 T HA 0.187 4.529 4.350 -0.014 0.000 0.282 26 T C -1.067 173.640 174.700 0.012 0.000 0.923 26 T CA 0.315 62.389 62.100 -0.044 0.000 1.164 26 T CB 0.246 69.061 68.868 -0.088 0.000 0.873 26 T HN 0.719 8.769 8.240 -0.161 0.093 0.537 27 P HA 0.233 4.876 4.420 0.279 -0.055 0.269 27 P C 0.682 178.033 177.300 0.085 0.000 1.478 27 P CA -0.566 62.635 63.100 0.169 0.000 1.045 27 P CB 0.419 32.222 31.700 0.172 0.000 1.512 28 N N 1.919 120.641 118.700 0.036 0.000 2.476 28 N HA -0.308 4.443 4.740 0.019 0.000 0.196 28 N C 0.192 175.716 175.510 0.023 0.000 1.024 28 N CA 2.210 55.271 53.050 0.018 0.000 0.909 28 N CB -0.316 38.167 38.487 -0.006 0.000 0.947 28 N HN 0.291 8.583 8.380 0.020 0.100 0.450 29 G N -7.576 101.247 108.800 0.039 0.000 4.417 29 G HA2 0.104 4.087 3.960 0.040 0.000 0.221 29 G HA3 0.104 4.078 3.960 0.025 0.000 0.221 29 G C -2.011 172.933 174.900 0.073 0.000 1.003 29 G CA -0.125 45.000 45.100 0.042 0.000 0.832 29 G HN 0.239 8.422 8.290 0.052 0.137 0.356 30 N N -0.817 117.959 118.700 0.127 0.000 2.647 30 N HA 0.231 5.075 4.740 0.174 0.000 0.266 30 N C -2.010 173.677 175.510 0.295 0.000 1.373 30 N CA -1.191 51.995 53.050 0.226 0.000 0.807 30 N CB 2.930 41.580 38.487 0.273 0.000 1.513 30 N HN -0.297 7.996 8.380 0.128 0.164 0.505 31 T N -1.651 113.076 114.554 0.288 0.000 2.916 31 T HA 0.370 4.777 4.350 0.095 0.000 0.292 31 T C -2.500 172.059 174.700 -0.235 0.000 1.055 31 T CA -1.470 60.681 62.100 0.084 0.000 1.009 31 T CB 2.417 71.301 68.868 0.027 0.000 1.118 31 T HN 0.242 8.674 8.240 0.320 0.000 0.497 32 F N 4.967 124.546 119.950 -0.619 0.000 2.540 32 F HA 0.588 4.611 4.527 -1.124 -0.170 0.317 32 F C -2.450 173.129 175.800 -0.369 0.000 1.104 32 F CA -2.089 55.359 58.000 -0.920 0.000 0.913 32 F CB 3.496 41.759 39.000 -1.227 0.000 1.170 32 F HN 0.160 8.359 8.300 -0.167 0.000 0.450 33 N N 3.569 121.701 118.700 -0.947 0.000 2.513 33 N HA 0.061 4.465 4.740 -0.559 0.000 0.196 33 N C -0.882 173.978 175.510 -1.084 0.000 1.041 33 N CA 0.671 53.266 53.050 -0.757 0.000 0.916 33 N CB 3.752 42.028 38.487 -0.352 0.000 1.172 33 N HN 0.768 8.750 8.380 -0.663 0.000 0.444 34 G N -4.958 103.151 108.800 -1.152 0.000 2.338 34 G HA2 0.228 3.836 3.960 -0.587 0.000 0.295 34 G HA3 0.228 4.077 3.960 -0.185 0.000 0.295 34 G C -2.856 172.148 174.900 0.173 0.000 1.461 34 G CA 0.200 45.020 45.100 -0.466 0.000 0.817 34 G HN -0.889 6.899 8.290 -0.837 0.000 0.556 35 I N -0.652 120.164 120.570 0.410 0.000 2.313 35 I HA 0.409 4.893 4.170 0.113 -0.246 0.286 35 I C 0.603 176.771 176.117 0.086 0.000 1.091 35 I CA -1.619 59.785 61.300 0.173 0.000 1.216 35 I CB -0.690 37.252 38.000 -0.098 0.000 1.434 35 I HN 0.091 8.756 8.210 0.757 0.000 0.487 36 S N 8.062 123.778 115.700 0.027 0.000 2.370 36 S HA -0.402 4.044 4.470 -0.040 0.000 0.226 36 S C 1.194 175.772 174.600 -0.038 0.000 1.033 36 S CA 4.415 62.603 58.200 -0.019 0.000 1.011 36 S CB -0.038 63.155 63.200 -0.011 0.000 0.852 36 S HN 0.382 8.718 8.310 0.044 0.000 0.457 37 E N 0.835 121.017 120.200 -0.029 0.000 2.208 37 E HA -0.268 4.077 4.350 -0.009 0.000 0.202 37 E C -0.138 176.434 176.600 -0.046 0.000 1.014 37 E CA 1.977 58.363 56.400 -0.024 0.000 0.819 37 E CB 0.082 29.770 29.700 -0.020 0.000 0.735 37 E HN 0.345 8.693 8.360 -0.021 0.000 0.469 38 L N -5.268 115.880 121.223 -0.124 0.000 2.490 38 L HA 0.416 4.615 4.340 -0.236 0.000 0.256 38 L C -1.941 174.737 176.870 -0.321 0.000 1.089 38 L CA -1.812 52.844 54.840 -0.308 0.000 0.916 38 L CB 0.635 42.262 42.059 -0.720 0.000 1.188 38 L HN -0.586 7.437 8.230 -0.091 0.153 0.476 39 Q N 0.748 120.406 119.800 -0.237 0.000 3.128 39 Q HA -0.312 3.911 4.340 -0.194 0.000 0.332 39 Q C 0.918 176.668 176.000 -0.416 0.000 1.236 39 Q CA 0.700 56.358 55.803 -0.243 0.000 1.163 39 Q CB -1.820 26.819 28.738 -0.165 0.000 1.132 39 Q HN 0.184 8.353 8.270 -0.169 0.000 0.454 40 S N 4.477 119.817 115.700 -0.601 0.000 2.793 40 S HA -0.615 2.149 4.470 -2.843 0.000 0.357 40 S C 1.631 175.632 174.600 -0.998 0.000 1.447 40 S CA 3.458 60.888 58.200 -1.282 0.000 1.077 40 S CB -0.776 62.032 63.200 -0.654 0.000 1.075 40 S HN 0.534 8.613 8.310 -0.391 -0.004 0.454 41 S N 1.659 117.056 115.700 -0.504 0.000 2.420 41 S HA -0.368 3.947 4.470 -0.258 0.000 0.237 41 S C 0.766 175.193 174.600 -0.288 0.000 1.023 41 S CA 2.854 60.870 58.200 -0.307 0.000 0.991 41 S CB -0.423 62.665 63.200 -0.186 0.000 0.792 41 S HN 0.352 8.339 8.310 -0.406 0.079 0.488 42 Q N -1.261 118.291 119.800 -0.412 0.000 2.170 42 Q HA -0.161 4.085 4.340 -0.157 0.000 0.203 42 Q C 0.936 176.828 176.000 -0.179 0.000 0.976 42 Q CA 1.449 57.028 55.803 -0.372 0.000 0.858 42 Q CB 0.346 28.526 28.738 -0.931 0.000 0.907 42 Q HN -0.292 7.513 8.270 -0.519 0.154 0.433 43 Y N -5.050 115.169 120.300 -0.135 0.000 2.805 43 Y HA 0.235 4.792 4.550 0.010 0.000 0.321 43 Y C -1.743 174.164 175.900 0.012 0.000 1.203 43 Y CA -2.726 55.356 58.100 -0.029 0.000 1.165 43 Y CB 1.741 40.193 38.460 -0.013 0.000 1.371 43 Y HN -0.160 7.503 8.280 -0.751 0.166 0.564 44 T N 1.722 116.580 114.554 0.507 0.000 3.077 44 T HA 0.370 4.881 4.350 0.269 0.000 0.359 44 T C -0.817 174.098 174.700 0.357 0.000 1.108 44 T CA -1.085 61.218 62.100 0.338 0.000 1.170 44 T CB 0.390 69.362 68.868 0.173 0.000 1.045 44 T HN 0.739 9.176 8.240 0.505 0.106 0.505 45 K N 5.830 126.515 120.400 0.474 0.000 2.230 45 K HA -0.200 4.239 4.320 0.197 0.000 0.253 45 K C -0.513 176.199 176.600 0.186 0.000 1.008 45 K CA 0.400 56.870 56.287 0.305 0.000 0.910 45 K CB 0.542 33.296 32.500 0.423 0.000 0.994 45 K HN 0.424 9.057 8.250 0.639 0.000 0.495 46 G N 1.366 110.254 108.800 0.147 0.000 3.846 46 G HA2 0.006 4.019 3.960 0.088 0.000 0.281 46 G HA3 0.006 4.013 3.960 0.077 0.000 0.281 46 G C -1.665 173.286 174.900 0.086 0.000 1.384 46 G CA 0.028 45.186 45.100 0.096 0.000 0.641 46 G HN 0.790 9.103 8.290 0.166 0.077 0.458 47 T N 2.644 117.254 114.554 0.094 0.000 1.525 47 T HA -0.490 3.920 4.350 0.100 0.000 0.707 47 T C -0.488 174.256 174.700 0.074 0.000 0.997 47 T CA 1.762 63.910 62.100 0.080 0.000 3.716 47 T CB -0.090 68.805 68.868 0.045 0.000 1.813 47 T HN 0.118 8.415 8.240 0.095 0.000 0.351 48 N N -1.809 116.947 118.700 0.094 0.000 2.955 48 N HA -0.410 4.506 4.740 0.107 -0.113 0.199 48 N C -1.037 174.485 175.510 0.019 0.000 0.939 48 N CA 1.910 55.002 53.050 0.070 0.000 1.028 48 N CB -0.934 37.583 38.487 0.048 0.000 1.000 48 N HN 0.420 8.881 8.380 0.135 0.000 0.577 49 E N -2.209 118.000 120.200 0.014 0.000 2.445 49 E HA 0.258 4.632 4.350 -0.114 -0.092 0.279 49 E C -3.041 173.548 176.600 -0.019 0.000 1.018 49 E CA -0.349 56.025 56.400 -0.042 0.000 0.816 49 E CB 5.000 34.689 29.700 -0.018 0.000 1.356 49 E HN -0.400 7.775 8.360 0.058 0.220 0.462 50 V N -0.562 119.316 119.914 -0.060 0.000 2.903 50 V HA 0.272 4.555 4.120 0.059 -0.127 0.289 50 V C -2.589 173.513 176.094 0.013 0.000 1.355 50 V CA -0.392 61.902 62.300 -0.010 0.000 0.953 50 V CB 4.010 35.795 31.823 -0.063 0.000 1.102 50 V HN 0.618 8.749 8.190 -0.099 0.000 0.435 51 T N 9.841 124.443 114.554 0.079 0.000 2.855 51 T HA 0.674 5.239 4.350 0.088 -0.162 0.281 51 T C -1.598 173.206 174.700 0.172 0.000 1.007 51 T CA -2.195 59.969 62.100 0.107 0.000 1.009 51 T CB 1.681 70.608 68.868 0.098 0.000 0.983 51 T HN 0.372 8.583 8.240 0.113 0.097 0.455 52 L N 4.002 125.330 121.223 0.176 0.000 2.334 52 L HA 0.466 4.973 4.340 0.279 0.000 0.275 52 L C -1.992 174.998 176.870 0.201 0.000 1.036 52 L CA -2.041 52.933 54.840 0.223 0.000 0.807 52 L CB 0.504 42.698 42.059 0.226 0.000 1.231 52 L HN 0.944 9.168 8.230 0.151 0.097 0.438 53 L N 0.900 122.249 121.223 0.211 0.000 2.264 53 L HA 0.250 4.679 4.340 0.149 0.000 0.289 53 L C 0.381 177.363 176.870 0.187 0.000 1.044 53 L CA -1.434 53.509 54.840 0.172 0.000 0.807 53 L CB 1.812 43.953 42.059 0.137 0.000 1.192 53 L HN -0.379 7.990 8.230 0.231 0.000 0.425 54 A N 5.236 128.151 122.820 0.158 0.000 2.204 54 A HA -0.361 4.200 4.320 0.190 -0.127 0.220 54 A C 1.463 179.117 177.584 0.118 0.000 1.165 54 A CA 2.735 54.864 52.037 0.153 0.000 0.671 54 A CB -0.590 18.488 19.000 0.130 0.000 0.792 54 A HN 0.829 9.065 8.150 0.143 0.000 0.473 55 S N -0.985 114.787 115.700 0.119 0.000 2.357 55 S HA -0.410 4.103 4.470 0.072 0.000 0.221 55 S C 1.590 176.255 174.600 0.108 0.000 1.031 55 S CA 3.230 61.489 58.200 0.098 0.000 0.982 55 S CB -0.057 63.198 63.200 0.092 0.000 0.853 55 S HN -0.411 7.871 8.310 0.131 0.106 0.458 56 Y N 3.640 123.956 120.300 0.026 0.000 2.109 56 Y HA -0.356 4.193 4.550 -0.001 0.000 0.285 56 Y C 1.087 176.986 175.900 -0.002 0.000 1.131 56 Y CA 2.987 61.090 58.100 0.005 0.000 1.121 56 Y CB 0.046 38.506 38.460 -0.001 0.000 0.987 56 Y HN -0.275 8.167 8.280 0.269 0.000 0.495 57 L N -1.977 119.019 121.223 -0.378 0.000 2.021 57 L HA -0.414 3.337 4.340 -0.981 0.000 0.215 57 L C 1.946 178.680 176.870 -0.228 0.000 1.074 57 L CA 3.062 57.598 54.840 -0.508 0.000 0.760 57 L CB -0.674 41.255 42.059 -0.217 0.000 0.889 57 L HN -0.454 7.829 8.230 0.089 0.000 0.433 58 N N -5.437 113.243 118.700 -0.033 0.000 2.309 58 N HA -0.207 4.563 4.740 0.084 0.021 0.182 58 N C 0.800 176.291 175.510 -0.031 0.000 1.018 58 N CA 2.275 55.340 53.050 0.026 0.000 0.876 58 N CB 0.320 38.840 38.487 0.054 0.000 0.972 58 N HN -0.193 8.069 8.380 0.009 0.124 0.434 59 T N 0.491 114.998 114.554 -0.078 0.000 2.821 59 T HA -0.160 4.175 4.350 -0.026 0.000 0.267 59 T C 0.212 174.853 174.700 -0.098 0.000 1.046 59 T CA 1.781 63.843 62.100 -0.062 0.000 1.139 59 T CB 0.382 69.235 68.868 -0.025 0.000 0.871 59 T HN -0.308 7.718 8.240 -0.098 0.155 0.454 60 L N 2.042 123.141 121.223 -0.207 0.000 2.653 60 L HA -0.220 4.023 4.340 -0.161 0.000 0.288 60 L C -1.158 175.662 176.870 -0.083 0.000 1.243 60 L CA -0.451 54.277 54.840 -0.187 0.000 0.906 60 L CB -1.382 40.500 42.059 -0.294 0.000 1.154 60 L HN -0.588 7.352 8.230 -0.325 0.095 0.498 61 P HA -0.028 4.381 4.420 -0.018 0.000 0.293 61 P C -0.240 177.052 177.300 -0.015 0.000 1.285 61 P CA -0.501 62.584 63.100 -0.024 0.000 0.775 61 P CB 0.638 32.328 31.700 -0.017 0.000 1.351 62 E N -1.373 118.824 120.200 -0.004 0.000 2.849 62 E HA -0.332 4.023 4.350 0.008 0.000 0.288 62 E C 0.418 177.022 176.600 0.007 0.000 1.469 62 E CA 1.426 57.828 56.400 0.004 0.000 1.339 62 E CB -0.076 29.627 29.700 0.004 0.000 0.972 62 E HN 0.121 8.478 8.360 -0.005 0.000 0.619 63 N N -0.112 118.596 118.700 0.014 0.000 2.442 63 N HA -0.365 4.551 4.740 0.032 -0.157 0.296 63 N C -1.006 174.511 175.510 0.012 0.000 1.183 63 N CA 1.247 54.309 53.050 0.020 0.000 1.163 63 N CB -1.262 37.236 38.487 0.018 0.000 1.428 63 N HN 0.164 8.552 8.380 0.013 0.000 0.504 64 T N -1.511 113.045 114.554 0.003 0.000 2.907 64 T HA 0.197 4.545 4.350 -0.004 0.000 0.284 64 T C -0.487 174.207 174.700 -0.011 0.000 1.004 64 T CA -1.146 60.948 62.100 -0.010 0.000 1.063 64 T CB 1.854 70.704 68.868 -0.029 0.000 0.992 64 T HN 0.078 8.289 8.240 0.004 0.031 0.483 65 T N 4.759 119.309 114.554 -0.007 0.000 3.400 65 T HA 0.153 4.589 4.350 -0.002 -0.088 0.364 65 T C -0.035 174.658 174.700 -0.012 0.000 1.636 65 T CA -0.372 61.726 62.100 -0.004 0.000 1.211 65 T CB 0.004 68.876 68.868 0.007 0.000 1.180 65 T HN 0.272 8.510 8.240 -0.004 0.000 0.730 66 K N 5.031 125.408 120.400 -0.038 0.000 2.401 66 K HA 0.011 4.334 4.320 0.004 0.000 0.278 66 K C -1.045 175.549 176.600 -0.009 0.000 1.018 66 K CA -0.317 55.955 56.287 -0.025 0.000 0.981 66 K CB 0.884 33.336 32.500 -0.081 0.000 0.933 66 K HN 0.083 8.294 8.250 -0.064 0.000 0.477 67 T N 4.295 118.854 114.554 0.008 0.000 2.934 67 T HA 0.143 4.572 4.350 0.001 -0.079 0.328 67 T C -0.597 174.078 174.700 -0.042 0.000 1.068 67 T CA -1.102 60.996 62.100 -0.003 0.000 1.018 67 T CB 0.468 69.340 68.868 0.006 0.000 1.009 67 T HN 0.337 8.591 8.240 0.024 0.000 0.471 68 L N 11.032 132.205 121.223 -0.083 0.000 2.505 68 L HA 0.162 4.772 4.340 -0.319 -0.462 0.275 68 L C -0.067 176.582 176.870 -0.369 0.000 1.264 68 L CA -0.351 54.302 54.840 -0.312 0.000 1.148 68 L CB -0.644 41.208 42.059 -0.344 0.000 1.377 68 L HN 0.922 9.013 8.230 -0.032 0.119 0.442 69 T N 7.708 122.131 114.554 -0.219 0.000 3.185 69 T HA 0.048 4.416 4.350 0.030 0.000 0.287 69 T C -0.633 174.056 174.700 -0.019 0.000 1.051 69 T CA -1.137 60.930 62.100 -0.055 0.000 1.051 69 T CB -1.426 67.447 68.868 0.008 0.000 1.034 69 T HN 0.229 8.576 8.240 -0.171 -0.210 0.685 70 F N 6.115 126.151 119.950 0.143 0.000 2.506 70 F HA -0.227 4.561 4.527 0.434 0.000 0.369 70 F C -0.515 175.560 175.800 0.458 0.000 1.114 70 F CA 0.232 58.382 58.000 0.249 0.000 1.121 70 F CB -0.306 38.631 39.000 -0.105 0.000 1.104 70 F HN -0.344 8.101 8.300 0.242 0.000 0.564 71 D N 5.329 126.100 120.400 0.619 0.000 2.346 71 D HA -0.154 4.671 4.640 0.309 0.000 0.267 71 D C -0.734 175.779 176.300 0.356 0.000 1.320 71 D CA 0.112 54.325 54.000 0.354 0.000 0.951 71 D CB -0.079 40.799 40.800 0.129 0.000 1.079 71 D HN 0.235 8.889 8.370 0.655 0.108 0.509 72 F N 6.691 126.811 119.950 0.284 0.000 2.750 72 F HA 0.345 5.243 4.527 0.295 -0.195 0.297 72 F C 0.677 176.550 175.800 0.122 0.000 1.138 72 F CA -1.260 56.875 58.000 0.224 0.000 1.346 72 F CB 0.247 39.341 39.000 0.156 0.000 0.965 72 F HN -0.443 8.165 8.300 0.513 0.000 0.514 73 G N -1.059 107.857 108.800 0.194 0.000 2.212 73 G HA2 -0.290 3.718 3.960 0.080 0.000 0.266 73 G HA3 -0.290 3.737 3.960 0.112 0.000 0.266 73 G C -0.364 174.610 174.900 0.122 0.000 0.978 73 G CA 1.156 46.329 45.100 0.123 0.000 0.632 73 G HN -0.685 7.780 8.290 0.168 -0.074 0.537 74 V N -5.502 114.509 119.914 0.161 0.000 2.727 74 V HA 0.260 4.432 4.120 0.087 0.000 0.336 74 V C 0.539 176.700 176.094 0.112 0.000 1.228 74 V CA -3.490 58.880 62.300 0.116 0.000 1.270 74 V CB -1.300 30.584 31.823 0.101 0.000 1.486 74 V HN -0.635 7.584 8.190 0.231 0.110 0.638 75 G N 2.023 110.891 108.800 0.113 0.000 2.626 75 G HA2 -0.461 3.576 3.960 0.129 0.000 0.224 75 G HA3 -0.461 3.550 3.960 0.086 0.000 0.224 75 G C 0.407 175.351 174.900 0.073 0.000 1.095 75 G CA 2.518 47.678 45.100 0.101 0.000 0.738 75 G HN 0.588 8.945 8.290 0.111 0.000 0.600 76 T N 0.626 115.215 114.554 0.059 0.000 2.653 76 T HA -0.350 4.022 4.350 0.037 0.000 0.267 76 T C 0.936 175.660 174.700 0.040 0.000 1.037 76 T CA 3.162 65.287 62.100 0.043 0.000 1.159 76 T CB 0.007 68.896 68.868 0.036 0.000 0.859 76 T HN -0.146 8.086 8.240 0.062 0.045 0.449 77 K N -6.136 114.290 120.400 0.044 0.000 2.609 77 K HA 0.134 4.473 4.320 0.032 0.000 0.195 77 K C -1.441 175.182 176.600 0.038 0.000 1.144 77 K CA -1.299 55.008 56.287 0.033 0.000 1.084 77 K CB 0.754 33.264 32.500 0.017 0.000 0.877 77 K HN -0.168 8.108 8.250 0.052 0.006 0.540 78 N N 4.156 122.900 118.700 0.073 0.000 2.283 78 N HA -0.178 4.605 4.740 0.072 0.000 0.236 78 N C -1.700 173.861 175.510 0.085 0.000 1.252 78 N CA -0.366 52.748 53.050 0.106 0.000 0.856 78 N CB -0.611 37.999 38.487 0.206 0.000 1.099 78 N HN -0.493 7.802 8.380 0.084 0.135 0.444 79 P HA -0.107 4.317 4.420 0.007 0.000 0.263 79 P C -1.424 175.987 177.300 0.186 0.000 1.276 79 P CA 0.092 63.219 63.100 0.045 0.000 0.986 79 P CB -0.920 30.723 31.700 -0.095 0.000 1.105 80 K N 2.729 123.202 120.400 0.123 0.000 2.248 80 K HA 0.169 4.746 4.320 0.139 -0.173 0.281 80 K C -0.805 175.861 176.600 0.110 0.000 1.054 80 K CA -2.510 53.846 56.287 0.116 0.000 0.903 80 K CB 0.513 33.053 32.500 0.066 0.000 1.077 80 K HN -0.204 8.091 8.250 0.076 0.000 0.474 81 L N 6.322 127.626 121.223 0.135 0.000 2.352 81 L HA 0.294 4.695 4.340 0.106 0.003 0.272 81 L C -1.139 175.764 176.870 0.056 0.000 1.109 81 L CA -1.943 52.971 54.840 0.123 0.000 0.952 81 L CB -0.722 41.480 42.059 0.238 0.000 1.314 81 L HN 0.578 8.742 8.230 0.122 0.139 0.427 82 T N 9.326 123.906 114.554 0.043 0.000 3.121 82 T HA -0.046 4.502 4.350 0.014 -0.189 0.256 82 T C -0.388 174.325 174.700 0.022 0.000 0.942 82 T CA 1.508 63.623 62.100 0.025 0.000 1.158 82 T CB -1.197 67.686 68.868 0.026 0.000 0.963 82 T HN 0.903 9.062 8.240 0.049 0.110 0.660 83 I N 7.471 128.034 120.570 -0.011 0.000 2.365 83 I HA 0.334 4.713 4.170 0.028 -0.192 0.291 83 I C -2.084 174.002 176.117 -0.052 0.000 1.004 83 I CA -2.194 59.079 61.300 -0.046 0.000 1.311 83 I CB 2.537 40.416 38.000 -0.201 0.000 1.401 83 I HN 0.820 8.932 8.210 -0.022 0.085 0.491 84 T N 9.955 124.543 114.554 0.055 0.000 2.728 84 T HA 0.318 4.850 4.350 0.029 -0.165 0.296 84 T C -0.132 174.677 174.700 0.182 0.000 0.940 84 T CA -1.026 61.125 62.100 0.085 0.000 1.013 84 T CB 0.367 69.296 68.868 0.101 0.000 0.912 84 T HN 0.606 8.800 8.240 0.126 0.122 0.484 85 V N 5.709 125.672 119.914 0.082 0.000 2.318 85 V HA 0.509 5.066 4.120 0.479 -0.149 0.271 85 V C -1.697 174.469 176.094 0.120 0.000 1.030 85 V CA -1.504 60.894 62.300 0.164 0.000 0.844 85 V CB -0.459 31.349 31.823 -0.024 0.000 1.015 85 V HN 1.157 9.248 8.190 0.012 0.106 0.460 86 L N 2.246 123.554 121.223 0.143 0.000 2.408 86 L HA 0.713 5.083 4.340 0.050 0.000 0.257 86 L C -1.292 175.606 176.870 0.046 0.000 1.053 86 L CA -3.060 51.821 54.840 0.067 0.000 0.922 86 L CB 0.475 42.563 42.059 0.049 0.000 1.261 86 L HN 0.257 8.639 8.230 0.213 -0.025 0.458 87 P HA -0.068 4.397 4.420 0.021 -0.033 0.221 87 P C -0.525 176.780 177.300 0.008 0.000 1.150 87 P CA 0.764 63.877 63.100 0.022 0.000 0.800 87 P CB 0.229 31.941 31.700 0.020 0.000 0.787 88 K N -0.796 119.610 120.400 0.010 0.000 2.401 88 K HA -0.140 4.181 4.320 0.003 0.000 0.278 88 K C -0.777 175.823 176.600 0.000 0.000 1.018 88 K CA -0.006 56.284 56.287 0.004 0.000 0.981 88 K CB -0.461 32.042 32.500 0.006 0.000 0.933 88 K HN -0.343 7.881 8.250 0.015 0.035 0.477 89 D N 2.288 122.686 120.400 -0.003 0.000 2.338 89 D HA -0.081 4.553 4.640 -0.009 0.000 0.255 89 D C -1.241 175.057 176.300 -0.004 0.000 1.237 89 D CA 0.319 54.316 54.000 -0.006 0.000 0.883 89 D CB -0.593 40.203 40.800 -0.007 0.000 1.087 89 D HN 0.007 8.376 8.370 -0.002 0.000 0.485 90 I N 2.102 122.669 120.570 -0.005 0.000 3.560 90 I HA 0.075 4.243 4.170 -0.003 0.000 0.267 90 I C -1.553 174.561 176.117 -0.004 0.000 1.051 90 I CA 0.042 61.341 61.300 -0.003 0.000 1.433 90 I CB -0.014 37.986 38.000 0.000 0.000 1.972 90 I HN 0.187 8.393 8.210 -0.007 0.000 0.362 91 P HA 0.157 4.575 4.420 -0.003 0.000 0.276 91 P C -0.166 177.127 177.300 -0.012 0.000 1.261 91 P CA -0.330 62.766 63.100 -0.005 0.000 0.800 91 P CB 0.610 32.310 31.700 -0.002 0.000 1.066 92 G N -2.410 106.383 108.800 -0.012 0.000 2.147 92 G HA2 -0.159 3.789 3.960 -0.020 0.000 0.128 92 G HA3 -0.159 3.788 3.960 -0.021 0.000 0.128 92 G C -0.594 174.298 174.900 -0.014 0.000 1.026 92 G CA -0.340 44.750 45.100 -0.017 0.000 0.693 92 G HN -0.057 8.228 8.290 -0.009 0.000 0.499 93 L N 0.867 122.085 121.223 -0.009 0.000 2.400 93 L HA 0.051 4.386 4.340 -0.008 0.000 0.262 93 L C 0.152 177.017 176.870 -0.008 0.000 1.309 93 L CA 0.100 54.935 54.840 -0.008 0.000 1.186 93 L CB -0.620 41.436 42.059 -0.005 0.000 1.375 93 L HN -0.214 8.011 8.230 -0.008 0.000 0.433 94 E N 0.000 120.194 120.200 -0.010 0.000 2.725 94 E HA 0.000 4.345 4.350 -0.009 0.000 0.291 94 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 94 E CB 0.000 29.693 29.700 -0.011 0.000 0.812 94 E HN 0.000 8.323 8.360 -0.011 0.030 0.440