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 1yhd_2_A DATA FIRST_RESID 1 DATA SEQUENCE MGSRTIFCTF LQREAEGQDF QLYPGELGKR IYNEISKEAW AQWQHKQTML DATA SEQUENCE INEKKLNMMN AEHRKLLEQE MVNFLFEGKE VHIEGYTPED KK 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 4.487 4.480 0.012 0.000 0.227 1 M C 0.000 176.308 176.300 0.014 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 G N 2.983 111.792 108.800 0.015 0.000 2.314 2 G HA2 -0.092 3.877 3.960 0.014 0.000 0.286 2 G HA3 -0.092 3.878 3.960 0.016 0.000 0.286 2 G C -1.992 172.918 174.900 0.018 0.000 1.270 2 G CA -0.518 44.592 45.100 0.016 0.000 1.277 2 G HN -0.014 8.285 8.290 0.014 0.000 0.635 3 S N 0.624 116.334 115.700 0.016 0.000 2.533 3 S HA 0.255 4.736 4.470 0.018 0.000 0.271 3 S C -0.943 173.665 174.600 0.013 0.000 1.143 3 S CA -0.667 57.543 58.200 0.016 0.000 0.891 3 S CB 2.363 65.573 63.200 0.016 0.000 1.105 3 S HN -0.299 8.020 8.310 0.015 0.000 0.468 4 R N 3.721 124.227 120.500 0.010 0.000 2.428 4 R HA 0.329 4.675 4.340 0.010 0.000 0.294 4 R C -0.489 175.811 176.300 -0.000 0.000 1.000 4 R CA -0.437 55.667 56.100 0.006 0.000 0.960 4 R CB 1.007 31.310 30.300 0.004 0.000 1.076 4 R HN 0.195 8.471 8.270 0.011 0.000 0.475 5 T N 1.530 116.088 114.554 0.006 0.000 2.922 5 T HA 0.748 5.096 4.350 -0.004 0.000 0.281 5 T C -0.123 174.585 174.700 0.012 0.000 1.005 5 T CA -0.754 61.351 62.100 0.008 0.000 0.982 5 T CB 1.985 70.868 68.868 0.025 0.000 1.158 5 T HN 0.032 8.279 8.240 0.012 0.000 0.566 6 I N -4.355 116.229 120.570 0.023 0.000 3.279 6 I HA 0.334 4.543 4.170 0.064 0.000 0.315 6 I C -2.800 173.390 176.117 0.122 0.000 1.225 6 I CA -1.305 60.024 61.300 0.048 0.000 0.947 6 I CB 3.146 41.133 38.000 -0.020 0.000 1.293 6 I HN 0.651 8.761 8.210 0.016 0.110 0.468 7 F N 2.098 122.035 119.950 -0.022 0.000 2.293 7 F HA 0.509 5.202 4.527 -0.007 -0.169 0.370 7 F C -0.230 175.572 175.800 0.005 0.000 1.090 7 F CA -1.218 56.777 58.000 -0.007 0.000 1.133 7 F CB 0.176 39.173 39.000 -0.004 0.000 1.360 7 F HN 0.131 8.563 8.300 0.220 0.000 0.489 8 C N 7.755 126.926 119.300 -0.214 0.000 2.703 8 C HA 0.166 4.874 4.460 -0.030 -0.266 0.411 8 C C 0.336 175.239 174.990 -0.145 0.000 1.290 8 C CA -0.159 58.782 59.018 -0.127 0.000 2.054 8 C CB 2.073 29.751 27.740 -0.103 0.000 2.732 8 C HN 0.216 8.279 8.230 -0.278 0.000 0.650 9 T N 5.502 120.058 114.554 0.004 0.000 3.015 9 T HA 0.069 4.430 4.350 0.017 0.000 0.250 9 T C 0.158 174.875 174.700 0.028 0.000 1.057 9 T CA 0.474 62.600 62.100 0.044 0.000 1.066 9 T CB 0.325 69.283 68.868 0.150 0.000 0.959 9 T HN 0.392 8.658 8.240 0.043 0.000 0.488 10 F N 0.334 120.209 119.950 -0.124 0.000 2.128 10 F HA -0.129 4.311 4.527 -0.144 0.000 0.295 10 F C 0.561 176.277 175.800 -0.140 0.000 1.100 10 F CA 2.177 60.091 58.000 -0.143 0.000 1.260 10 F CB 0.709 39.620 39.000 -0.147 0.000 1.009 10 F HN -0.807 7.578 8.300 0.143 0.000 0.476 11 L N -4.435 116.684 121.223 -0.172 0.000 2.446 11 L HA -0.031 4.056 4.340 -0.422 0.000 0.219 11 L C -0.746 175.959 176.870 -0.276 0.000 1.116 11 L CA -0.011 54.665 54.840 -0.273 0.000 0.844 11 L CB 0.262 42.238 42.059 -0.138 0.000 0.970 11 L HN -0.953 7.280 8.230 0.004 0.000 0.457 12 Q N -7.846 111.782 119.800 -0.286 0.000 2.478 12 Q HA -0.393 3.865 4.340 -0.325 -0.113 0.286 12 Q C -0.891 174.790 176.000 -0.532 0.000 1.299 12 Q CA 1.338 56.946 55.803 -0.324 0.000 0.826 12 Q CB -2.762 25.880 28.738 -0.159 0.000 1.199 12 Q HN 0.183 8.183 8.270 -0.235 0.129 0.451 13 R N -3.117 116.922 120.500 -0.768 0.000 2.962 13 R HA 0.350 4.293 4.340 -0.661 0.000 0.256 13 R C -2.244 173.547 176.300 -0.849 0.000 1.199 13 R CA -2.309 53.365 56.100 -0.710 0.000 1.012 13 R CB 2.482 32.614 30.300 -0.279 0.000 1.289 13 R HN -0.808 7.056 8.270 -0.665 0.007 0.462 14 E N 0.560 120.595 120.200 -0.276 0.000 2.035 14 E HA 0.372 4.885 4.350 -0.042 -0.188 0.271 14 E C -1.166 175.409 176.600 -0.041 0.000 0.953 14 E CA -0.902 55.479 56.400 -0.033 0.000 0.777 14 E CB 0.642 30.453 29.700 0.186 0.000 1.104 14 E HN 0.224 8.501 8.360 -0.137 0.000 0.408 15 A N 6.313 129.098 122.820 -0.058 0.000 2.387 15 A HA 0.316 4.622 4.320 -0.023 0.000 0.303 15 A C -1.837 175.733 177.584 -0.023 0.000 1.145 15 A CA -1.617 50.398 52.037 -0.036 0.000 0.801 15 A CB 2.843 21.818 19.000 -0.043 0.000 1.342 15 A HN 0.374 8.476 8.150 -0.080 0.000 0.440 16 E N -0.901 119.287 120.200 -0.019 0.000 2.438 16 E HA -0.208 4.129 4.350 -0.021 0.000 0.261 16 E C -0.116 176.449 176.600 -0.058 0.000 1.103 16 E CA 0.405 56.789 56.400 -0.026 0.000 0.959 16 E CB 0.445 30.136 29.700 -0.014 0.000 0.958 16 E HN 0.065 8.418 8.360 -0.012 0.000 0.447 17 G N -1.497 107.251 108.800 -0.087 0.000 2.644 17 G HA2 0.366 4.223 3.960 -0.171 0.000 0.307 17 G HA3 0.366 4.204 3.960 -0.203 0.000 0.307 17 G C -1.727 173.054 174.900 -0.199 0.000 1.250 17 G CA -0.949 44.050 45.100 -0.169 0.000 0.996 17 G HN -0.196 8.054 8.290 -0.068 0.000 0.489 18 Q N -0.401 119.200 119.800 -0.331 0.000 2.214 18 Q HA 0.106 4.289 4.340 -0.261 0.000 0.251 18 Q C -0.542 175.374 176.000 -0.139 0.000 0.936 18 Q CA -0.463 55.156 55.803 -0.306 0.000 0.894 18 Q CB 1.262 29.790 28.738 -0.350 0.000 1.252 18 Q HN -0.126 7.868 8.270 -0.459 0.000 0.448 19 D N -0.568 119.821 120.400 -0.019 0.000 2.355 19 D HA -0.025 4.787 4.640 0.286 0.000 0.206 19 D C -0.757 175.766 176.300 0.371 0.000 1.010 19 D CA 0.856 55.007 54.000 0.253 0.000 0.875 19 D CB 1.219 42.167 40.800 0.246 0.000 0.966 19 D HN 0.287 8.521 8.370 -0.226 0.000 0.512 20 F N -2.866 117.215 119.950 0.218 0.000 2.518 20 F HA 0.265 4.722 4.527 -0.117 0.000 0.323 20 F C -1.283 174.467 175.800 -0.082 0.000 1.129 20 F CA -2.180 55.817 58.000 -0.005 0.000 0.920 20 F CB 1.107 40.108 39.000 0.002 0.000 1.160 20 F HN -0.857 7.098 8.300 -0.575 0.000 0.440 21 Q N 4.570 124.169 119.800 -0.336 0.000 2.300 21 Q HA -0.148 4.003 4.340 -0.316 0.000 0.280 21 Q C -0.254 175.721 176.000 -0.042 0.000 1.033 21 Q CA 0.637 56.242 55.803 -0.331 0.000 0.903 21 Q CB 0.485 28.979 28.738 -0.406 0.000 1.195 21 Q HN 0.207 8.225 8.270 -0.420 0.000 0.386 22 L N 4.871 126.049 121.223 -0.076 0.000 2.221 22 L HA -0.035 4.392 4.340 0.145 0.000 0.202 22 L C -0.035 176.920 176.870 0.140 0.000 1.074 22 L CA 0.618 55.466 54.840 0.013 0.000 0.795 22 L CB 0.650 42.561 42.059 -0.247 0.000 0.960 22 L HN 0.428 8.562 8.230 -0.160 0.000 0.458 23 Y N -2.557 117.684 120.300 -0.098 0.000 2.392 23 Y HA 0.321 4.932 4.550 0.103 0.000 0.323 23 Y C -1.273 174.627 175.900 -0.000 0.000 1.291 23 Y CA -2.816 55.295 58.100 0.019 0.000 1.345 23 Y CB 0.862 39.349 38.460 0.046 0.000 1.320 23 Y HN -0.502 7.802 8.280 0.040 0.000 0.518 24 P HA 0.144 4.539 4.420 -0.042 0.000 0.310 24 P C 0.129 177.431 177.300 0.004 0.000 1.309 24 P CA -0.740 62.327 63.100 -0.055 0.000 0.769 24 P CB 1.579 33.201 31.700 -0.129 0.000 1.327 25 G N -1.164 107.626 108.800 -0.016 0.000 2.602 25 G HA2 -0.426 3.527 3.960 -0.013 0.000 0.317 25 G HA3 -0.426 3.534 3.960 -0.001 0.000 0.317 25 G C 1.382 176.287 174.900 0.008 0.000 1.327 25 G CA 1.256 46.354 45.100 -0.004 0.000 0.971 25 G HN 0.170 8.441 8.290 -0.032 0.000 0.540 26 E N 1.815 122.018 120.200 0.005 0.000 2.122 26 E HA -0.212 4.136 4.350 -0.003 0.000 0.190 26 E C 1.665 178.263 176.600 -0.004 0.000 0.977 26 E CA 2.654 59.050 56.400 -0.006 0.000 0.820 26 E CB -0.138 29.545 29.700 -0.027 0.000 0.770 26 E HN 0.242 8.602 8.360 0.000 0.000 0.462 27 L N 0.263 121.500 121.223 0.024 0.000 1.990 27 L HA -0.304 3.967 4.340 -0.116 0.000 0.213 27 L C 2.167 179.108 176.870 0.118 0.000 1.072 27 L CA 2.677 57.541 54.840 0.041 0.000 0.755 27 L CB -0.960 41.215 42.059 0.193 0.000 0.889 27 L HN -0.397 7.854 8.230 0.034 0.000 0.432 28 G N -3.911 105.019 108.800 0.217 0.000 2.450 28 G HA2 -0.464 3.619 3.960 0.206 0.000 0.220 28 G HA3 -0.464 3.773 3.960 0.174 -0.173 0.220 28 G C 0.755 175.716 174.900 0.103 0.000 1.130 28 G CA 2.305 47.515 45.100 0.184 0.000 0.760 28 G HN 0.326 8.756 8.290 0.234 0.000 0.557 29 K N 2.577 123.024 120.400 0.078 0.000 1.973 29 K HA -0.287 4.301 4.320 0.145 -0.182 0.212 29 K C 2.478 179.177 176.600 0.165 0.000 1.047 29 K CA 3.069 59.425 56.287 0.116 0.000 0.937 29 K CB -0.033 32.501 32.500 0.056 0.000 0.721 29 K HN -0.785 7.364 8.250 0.058 0.135 0.440 30 R N -2.366 118.174 120.500 0.066 0.000 2.105 30 R HA -0.317 4.066 4.340 0.072 0.000 0.239 30 R C 2.479 178.939 176.300 0.266 0.000 1.135 30 R CA 2.901 59.038 56.100 0.061 0.000 0.967 30 R CB -0.692 29.470 30.300 -0.229 0.000 0.861 30 R HN -0.400 7.872 8.270 0.004 0.000 0.442 31 I N 0.656 121.433 120.570 0.345 0.000 2.090 31 I HA -0.522 3.897 4.170 0.416 0.000 0.236 31 I C 1.972 178.111 176.117 0.037 0.000 1.064 31 I CA 4.442 65.905 61.300 0.272 0.000 1.324 31 I CB -0.119 37.882 38.000 0.002 0.000 1.044 31 I HN -0.012 8.330 8.210 0.235 0.009 0.399 32 Y N -0.823 119.393 120.300 -0.140 0.000 2.465 32 Y HA -0.313 4.347 4.550 -0.275 -0.275 0.289 32 Y C 0.746 176.592 175.900 -0.090 0.000 1.150 32 Y CA 2.475 60.465 58.100 -0.183 0.000 1.293 32 Y CB -0.309 38.043 38.460 -0.179 0.000 0.977 32 Y HN 0.154 8.513 8.280 0.132 0.000 0.556 33 N N -2.551 116.081 118.700 -0.113 0.000 2.414 33 N HA -0.042 4.439 4.740 -0.432 0.000 0.189 33 N C 0.783 176.253 175.510 -0.066 0.000 1.039 33 N CA 2.569 55.515 53.050 -0.173 0.000 0.889 33 N CB 1.399 39.893 38.487 0.013 0.000 1.085 33 N HN -0.470 7.783 8.380 0.092 0.182 0.442 34 E N -3.921 116.316 120.200 0.063 0.000 2.400 34 E HA 0.091 4.488 4.350 0.077 0.000 0.195 34 E C -0.816 175.827 176.600 0.072 0.000 1.012 34 E CA 0.583 57.049 56.400 0.110 0.000 0.875 34 E CB 1.601 31.435 29.700 0.222 0.000 0.859 34 E HN 0.376 8.674 8.360 0.125 0.138 0.498 35 I N 0.685 121.278 120.570 0.038 0.000 2.313 35 I HA 0.275 4.433 4.170 -0.020 0.000 0.286 35 I C -1.043 175.052 176.117 -0.037 0.000 1.091 35 I CA -3.299 57.985 61.300 -0.028 0.000 1.216 35 I CB -1.943 35.995 38.000 -0.103 0.000 1.434 35 I HN -0.042 8.095 8.210 0.063 0.111 0.487 36 S N 6.028 121.714 115.700 -0.023 0.000 2.592 36 S HA -0.170 4.248 4.470 -0.087 0.000 0.256 36 S C 1.191 175.800 174.600 0.016 0.000 1.369 36 S CA -0.130 58.050 58.200 -0.034 0.000 0.984 36 S CB 1.001 64.189 63.200 -0.021 0.000 0.919 36 S HN -0.321 7.984 8.310 -0.008 0.000 0.576 37 K N 0.713 121.117 120.400 0.007 0.000 2.209 37 K HA -0.376 4.009 4.320 0.108 0.000 0.204 37 K C 2.352 179.022 176.600 0.117 0.000 1.048 37 K CA 3.896 60.226 56.287 0.071 0.000 0.940 37 K CB -0.389 32.133 32.500 0.037 0.000 0.729 37 K HN 0.466 8.699 8.250 -0.029 0.000 0.451 38 E N -1.206 119.042 120.200 0.081 0.000 2.047 38 E HA -0.265 4.133 4.350 0.080 0.000 0.191 38 E C 1.575 178.234 176.600 0.099 0.000 0.987 38 E CA 3.035 59.487 56.400 0.087 0.000 0.799 38 E CB -0.294 29.450 29.700 0.074 0.000 0.752 38 E HN -0.045 8.311 8.360 0.053 0.036 0.449 39 A N -0.805 122.068 122.820 0.089 0.000 1.897 39 A HA -0.182 4.046 4.320 -0.152 0.000 0.215 39 A C 1.660 179.206 177.584 -0.063 0.000 1.181 39 A CA 2.657 54.639 52.037 -0.093 0.000 0.620 39 A CB -0.839 18.085 19.000 -0.126 0.000 0.821 39 A HN -0.729 7.478 8.150 0.096 0.000 0.443 40 W N -0.744 120.495 121.300 -0.101 0.000 2.321 40 W HA -0.524 4.157 4.660 0.035 0.000 0.306 40 W C 1.042 177.592 176.519 0.052 0.000 1.217 40 W CA 3.090 60.439 57.345 0.006 0.000 1.257 40 W CB 0.382 29.856 29.460 0.023 0.000 1.145 40 W HN -0.230 8.104 8.180 0.258 0.000 0.509 41 A N -3.412 119.466 122.820 0.097 0.000 1.978 41 A HA -0.443 3.848 4.320 -0.048 0.000 0.220 41 A C 2.189 179.734 177.584 -0.065 0.000 1.170 41 A CA 3.187 55.221 52.037 -0.006 0.000 0.636 41 A CB -0.988 18.043 19.000 0.052 0.000 0.810 41 A HN -0.291 7.965 8.150 0.189 0.007 0.448 42 Q N -2.199 117.591 119.800 -0.015 0.000 2.123 42 Q HA -0.244 4.130 4.340 0.057 0.000 0.199 42 Q C 1.990 178.031 176.000 0.067 0.000 0.966 42 Q CA 2.609 58.465 55.803 0.087 0.000 0.845 42 Q CB 0.147 28.973 28.738 0.147 0.000 0.907 42 Q HN -0.434 7.697 8.270 -0.009 0.134 0.439 43 W N 1.271 122.389 121.300 -0.304 0.000 2.378 43 W HA -0.425 3.520 4.660 -1.192 0.000 0.313 43 W C 1.247 177.327 176.519 -0.731 0.000 1.197 43 W CA 2.578 59.505 57.345 -0.698 0.000 1.304 43 W CB 0.563 29.621 29.460 -0.669 0.000 1.148 43 W HN -0.166 7.920 8.180 -0.003 0.092 0.494 44 Q N -3.133 116.049 119.800 -1.030 0.000 2.133 44 Q HA -0.535 3.033 4.340 -1.287 0.000 0.208 44 Q C 2.410 177.994 176.000 -0.693 0.000 0.991 44 Q CA 3.407 58.626 55.803 -0.974 0.000 0.867 44 Q CB -1.213 27.161 28.738 -0.607 0.000 0.911 44 Q HN 0.408 8.191 8.270 -0.812 0.000 0.417 45 H N -0.459 118.284 119.070 -0.545 0.000 2.357 45 H HA -0.277 4.085 4.556 -0.323 0.000 0.301 45 H C 1.783 176.827 175.328 -0.474 0.000 1.082 45 H CA 3.894 59.710 56.048 -0.386 0.000 1.342 45 H CB 0.283 29.912 29.762 -0.222 0.000 1.389 45 H HN -0.631 7.463 8.280 -0.293 0.010 0.511 46 K N -2.062 117.964 120.400 -0.624 0.000 2.365 46 K HA -0.182 3.829 4.320 -0.514 0.000 0.197 46 K C 2.074 178.131 176.600 -0.905 0.000 1.042 46 K CA 1.692 57.543 56.287 -0.726 0.000 0.987 46 K CB -0.456 31.415 32.500 -1.050 0.000 0.779 46 K HN -0.669 7.116 8.250 -0.621 0.091 0.484 47 Q N 0.032 119.046 119.800 -1.311 0.000 1.990 47 Q HA -0.287 3.166 4.340 -1.477 0.000 0.200 47 Q C 1.738 177.323 176.000 -0.691 0.000 0.980 47 Q CA 3.630 58.607 55.803 -1.376 0.000 0.832 47 Q CB -0.067 27.608 28.738 -1.771 0.000 0.897 47 Q HN 0.519 7.728 8.270 -1.357 0.247 0.427 48 T N 0.697 114.903 114.554 -0.580 0.000 2.685 48 T HA -0.428 3.744 4.350 -0.298 0.000 0.268 48 T C 1.856 176.369 174.700 -0.312 0.000 1.034 48 T CA 4.489 66.366 62.100 -0.372 0.000 1.149 48 T CB -0.108 68.560 68.868 -0.333 0.000 0.860 48 T HN -0.431 7.410 8.240 -0.665 0.000 0.449 49 M N -0.549 118.832 119.600 -0.366 0.000 2.236 49 M HA -0.141 4.208 4.480 -0.218 0.000 0.266 49 M C 1.566 177.738 176.300 -0.213 0.000 1.070 49 M CA 3.699 58.837 55.300 -0.270 0.000 1.137 49 M CB -0.758 31.669 32.600 -0.287 0.000 1.378 49 M HN -0.731 7.268 8.290 -0.472 0.008 0.426 50 L N -0.423 120.645 121.223 -0.258 0.000 2.191 50 L HA -0.319 3.950 4.340 -0.119 0.000 0.212 50 L C 2.546 179.339 176.870 -0.128 0.000 1.103 50 L CA 2.717 57.456 54.840 -0.168 0.000 0.769 50 L CB -0.749 41.208 42.059 -0.169 0.000 0.908 50 L HN -0.364 7.557 8.230 -0.368 0.089 0.438 51 I N -0.951 119.528 120.570 -0.152 0.000 2.400 51 I HA -0.443 3.677 4.170 -0.084 0.000 0.248 51 I C 1.879 177.945 176.117 -0.085 0.000 1.109 51 I CA 3.921 65.160 61.300 -0.101 0.000 1.425 51 I CB -0.184 37.761 38.000 -0.091 0.000 1.094 51 I HN 0.115 8.069 8.210 -0.210 0.131 0.425 52 N N -0.600 118.040 118.700 -0.101 0.000 2.188 52 N HA -0.198 4.506 4.740 -0.058 0.000 0.184 52 N C 1.627 177.097 175.510 -0.067 0.000 1.018 52 N CA 2.855 55.858 53.050 -0.078 0.000 0.858 52 N CB -0.190 38.241 38.487 -0.093 0.000 0.989 52 N HN -0.274 8.026 8.380 -0.134 0.000 0.426 53 E N -0.529 119.625 120.200 -0.077 0.000 2.060 53 E HA -0.066 4.254 4.350 -0.050 0.000 0.189 53 E C 1.425 177.995 176.600 -0.051 0.000 0.974 53 E CA 2.199 58.563 56.400 -0.059 0.000 0.808 53 E CB 0.488 30.151 29.700 -0.062 0.000 0.768 53 E HN 0.126 8.317 8.360 -0.098 0.110 0.453 54 K N -3.914 116.448 120.400 -0.063 0.000 2.504 54 K HA -0.084 4.206 4.320 -0.051 0.000 0.195 54 K C -1.025 175.522 176.600 -0.087 0.000 1.036 54 K CA -0.213 56.033 56.287 -0.069 0.000 0.984 54 K CB 0.179 32.632 32.500 -0.078 0.000 0.788 54 K HN -0.648 7.558 8.250 -0.073 0.000 0.488 55 K N -4.236 116.124 120.400 -0.068 0.000 3.372 55 K HA -0.420 3.924 4.320 -0.017 -0.034 0.272 55 K C -0.625 175.935 176.600 -0.067 0.000 1.037 55 K CA 0.698 56.963 56.287 -0.037 0.000 0.777 55 K CB -3.367 29.129 32.500 -0.006 0.000 1.347 55 K HN -0.454 7.691 8.250 -0.062 0.067 0.460 56 L N -2.541 118.626 121.223 -0.093 0.000 2.600 56 L HA -0.009 3.900 4.340 -0.718 0.000 0.221 56 L C 0.032 177.095 176.870 0.323 0.000 1.197 56 L CA -0.762 54.012 54.840 -0.110 0.000 0.838 56 L CB 1.178 43.183 42.059 -0.090 0.000 1.474 56 L HN 0.036 8.104 8.230 -0.071 0.120 0.514 57 N N -2.813 116.175 118.700 0.482 0.000 2.875 57 N HA 0.238 5.065 4.740 0.146 0.000 0.253 57 N C 0.400 175.993 175.510 0.138 0.000 1.296 57 N CA 0.019 53.211 53.050 0.236 0.000 0.816 57 N CB 1.576 40.130 38.487 0.112 0.000 1.504 57 N HN -0.256 8.406 8.380 0.469 0.000 0.582 58 M N 0.186 119.842 119.600 0.094 0.000 2.346 58 M HA -0.253 4.282 4.480 0.092 0.000 0.263 58 M C -0.431 175.892 176.300 0.038 0.000 1.064 58 M CA 3.059 58.401 55.300 0.070 0.000 1.083 58 M CB -0.006 32.626 32.600 0.054 0.000 1.399 58 M HN 0.402 8.740 8.290 0.081 0.000 0.435 59 M N -2.647 116.966 119.600 0.022 0.000 2.633 59 M HA -0.092 4.389 4.480 0.001 0.000 0.226 59 M C -0.656 175.633 176.300 -0.019 0.000 1.137 59 M CA 0.510 55.810 55.300 -0.000 0.000 1.020 59 M CB -0.426 32.170 32.600 -0.006 0.000 1.675 59 M HN -0.395 7.860 8.290 0.029 0.052 0.500 60 N N -1.069 117.619 118.700 -0.020 0.000 2.371 60 N HA 0.194 4.907 4.740 -0.046 0.000 0.291 60 N C -0.919 174.584 175.510 -0.011 0.000 1.053 60 N CA -0.222 52.797 53.050 -0.052 0.000 0.870 60 N CB 2.768 41.162 38.487 -0.155 0.000 1.503 60 N HN -0.439 7.752 8.380 0.009 0.194 0.485 61 A N 5.536 128.350 122.820 -0.009 0.000 2.076 61 A HA -0.333 3.998 4.320 0.019 0.000 0.220 61 A C 1.741 179.348 177.584 0.038 0.000 1.160 61 A CA 3.092 55.136 52.037 0.013 0.000 0.653 61 A CB -0.613 18.388 19.000 0.002 0.000 0.801 61 A HN 0.708 8.846 8.150 -0.020 0.000 0.455 62 E N -2.871 117.341 120.200 0.020 0.000 2.051 62 E HA -0.281 4.109 4.350 0.067 0.000 0.192 62 E C 2.164 178.879 176.600 0.190 0.000 0.991 62 E CA 3.068 59.506 56.400 0.063 0.000 0.799 62 E CB -0.249 29.451 29.700 -0.001 0.000 0.748 62 E HN 0.644 8.952 8.360 -0.023 0.038 0.449 63 H N -1.265 117.828 119.070 0.039 0.000 2.465 63 H HA -0.025 4.565 4.556 0.056 0.000 0.289 63 H C 2.305 177.676 175.328 0.071 0.000 1.022 63 H CA 1.280 57.359 56.048 0.051 0.000 1.340 63 H CB 0.652 30.438 29.762 0.040 0.000 1.437 63 H HN -0.694 7.636 8.280 0.084 0.000 0.539 64 R N -0.297 120.315 120.500 0.186 0.000 2.113 64 R HA -0.425 4.005 4.340 0.150 0.000 0.244 64 R C 1.993 178.385 176.300 0.154 0.000 1.142 64 R CA 3.122 59.303 56.100 0.135 0.000 0.953 64 R CB -0.373 29.965 30.300 0.064 0.000 0.860 64 R HN 0.517 8.775 8.270 0.155 0.105 0.438 65 K N -1.293 119.185 120.400 0.129 0.000 2.148 65 K HA -0.261 4.139 4.320 0.133 0.000 0.204 65 K C 1.966 178.657 176.600 0.152 0.000 1.050 65 K CA 2.744 59.107 56.287 0.126 0.000 0.942 65 K CB -0.778 31.772 32.500 0.085 0.000 0.724 65 K HN -0.628 7.690 8.250 0.113 0.000 0.446 66 L N 0.479 121.794 121.223 0.153 0.000 2.013 66 L HA -0.318 4.094 4.340 0.121 0.000 0.212 66 L C 1.743 178.718 176.870 0.174 0.000 1.073 66 L CA 2.700 57.621 54.840 0.135 0.000 0.753 66 L CB -1.134 40.973 42.059 0.080 0.000 0.890 66 L HN -0.905 7.278 8.230 0.161 0.145 0.432 67 L N -2.022 119.340 121.223 0.231 0.000 2.012 67 L HA -0.504 4.045 4.340 0.348 0.000 0.210 67 L C 1.775 178.842 176.870 0.328 0.000 1.073 67 L CA 3.487 58.538 54.840 0.352 0.000 0.748 67 L CB -0.604 41.719 42.059 0.440 0.000 0.891 67 L HN -0.438 7.922 8.230 0.218 0.000 0.431 68 E N -3.061 117.343 120.200 0.341 0.000 2.273 68 E HA -0.448 4.019 4.350 0.195 0.000 0.198 68 E C 2.234 178.903 176.600 0.114 0.000 1.002 68 E CA 3.223 59.781 56.400 0.262 0.000 0.828 68 E CB -0.433 29.474 29.700 0.345 0.000 0.747 68 E HN -0.461 8.048 8.360 0.361 0.068 0.491 69 Q N -0.846 119.043 119.800 0.148 0.000 2.061 69 Q HA -0.164 4.343 4.340 0.279 0.000 0.195 69 Q C 2.281 178.369 176.000 0.147 0.000 0.967 69 Q CA 2.749 58.669 55.803 0.196 0.000 0.829 69 Q CB 0.282 29.138 28.738 0.196 0.000 0.900 69 Q HN -0.424 7.761 8.270 0.174 0.189 0.450 70 E N -0.025 120.254 120.200 0.132 0.000 2.077 70 E HA -0.409 4.024 4.350 0.139 0.000 0.193 70 E C 2.505 179.083 176.600 -0.037 0.000 0.989 70 E CA 2.714 59.198 56.400 0.140 0.000 0.800 70 E CB -0.033 29.826 29.700 0.265 0.000 0.746 70 E HN -0.632 7.828 8.360 0.166 0.000 0.452 71 M N -0.975 118.312 119.600 -0.521 0.000 2.089 71 M HA -0.388 2.680 4.480 -2.354 0.000 0.257 71 M C 1.583 177.595 176.300 -0.479 0.000 1.071 71 M CA 4.197 58.638 55.300 -1.431 0.000 1.096 71 M CB -0.189 31.313 32.600 -1.830 0.000 1.330 71 M HN 0.204 8.311 8.290 -0.305 0.000 0.403 72 V N 0.763 120.631 119.914 -0.076 0.000 2.231 72 V HA -0.654 3.767 4.120 0.409 -0.056 0.248 72 V C 1.778 177.940 176.094 0.114 0.000 1.054 72 V CA 4.200 66.620 62.300 0.201 0.000 1.015 72 V CB -0.686 31.321 31.823 0.307 0.000 0.638 72 V HN -0.626 7.531 8.190 -0.050 0.003 0.444 73 N N -2.871 115.890 118.700 0.101 0.000 2.334 73 N HA -0.301 4.490 4.740 0.085 0.000 0.187 73 N C 1.187 176.793 175.510 0.161 0.000 1.016 73 N CA 2.786 55.905 53.050 0.115 0.000 0.879 73 N CB 0.099 38.660 38.487 0.124 0.000 0.965 73 N HN -0.847 7.589 8.380 0.093 0.000 0.438 74 F N -2.474 117.463 119.950 -0.021 0.000 2.315 74 F HA -0.095 4.505 4.527 0.123 0.000 0.284 74 F C 0.280 176.070 175.800 -0.017 0.000 1.049 74 F CA 2.808 60.820 58.000 0.020 0.000 1.323 74 F CB 1.374 40.405 39.000 0.052 0.000 1.113 74 F HN -0.496 7.690 8.300 0.146 0.202 0.544 75 L N -4.289 116.869 121.223 -0.108 0.000 2.362 75 L HA -0.108 4.176 4.340 -0.093 0.000 0.204 75 L C 0.762 177.459 176.870 -0.288 0.000 1.060 75 L CA 1.813 56.457 54.840 -0.327 0.000 0.827 75 L CB 0.778 42.373 42.059 -0.773 0.000 1.027 75 L HN 0.254 8.263 8.230 -0.171 0.118 0.474 76 F N -4.671 115.299 119.950 0.033 0.000 2.713 76 F HA 0.043 4.601 4.527 0.051 0.000 0.294 76 F C 0.467 176.286 175.800 0.031 0.000 1.152 76 F CA -2.152 55.868 58.000 0.034 0.000 1.385 76 F CB -1.203 37.805 39.000 0.013 0.000 0.981 76 F HN -1.021 7.065 8.300 -0.233 0.075 0.514 77 E N 1.057 121.344 120.200 0.144 0.000 3.057 77 E HA -0.282 4.118 4.350 0.083 0.000 0.314 77 E C -0.464 176.174 176.600 0.063 0.000 1.433 77 E CA 0.772 57.223 56.400 0.086 0.000 1.546 77 E CB -1.871 27.859 29.700 0.050 0.000 1.224 77 E HN 0.154 8.472 8.360 0.107 0.107 0.483 78 G N 1.154 110.005 108.800 0.084 0.000 3.755 78 G HA2 -0.070 3.908 3.960 0.029 0.000 0.180 78 G HA3 -0.070 3.927 3.960 0.062 0.000 0.180 78 G C -0.247 174.685 174.900 0.053 0.000 1.374 78 G CA 0.359 45.493 45.100 0.056 0.000 0.860 78 G HN 0.636 8.916 8.290 0.121 0.082 0.743 79 K N 0.986 121.436 120.400 0.083 0.000 2.172 79 K HA 0.072 4.410 4.320 0.030 0.000 0.203 79 K C 0.039 176.653 176.600 0.023 0.000 1.040 79 K CA -0.181 56.135 56.287 0.048 0.000 0.974 79 K CB 1.410 33.939 32.500 0.049 0.000 0.857 79 K HN -0.605 7.729 8.250 0.139 0.000 0.464 80 E N -2.712 117.516 120.200 0.047 0.000 2.271 80 E HA -0.354 4.030 4.350 0.057 0.000 0.223 80 E C -0.992 175.678 176.600 0.117 0.000 1.223 80 E CA 0.146 56.546 56.400 0.000 0.000 0.704 80 E CB -2.079 27.524 29.700 -0.162 0.000 1.194 80 E HN -0.445 7.975 8.360 0.100 0.000 0.375 81 V N -0.269 119.731 119.914 0.144 0.000 2.106 81 V HA -0.240 3.904 4.120 0.041 0.000 0.235 81 V C -0.437 175.760 176.094 0.171 0.000 1.454 81 V CA 0.819 63.170 62.300 0.085 0.000 1.458 81 V CB -2.733 29.066 31.823 -0.039 0.000 1.506 81 V HN 0.052 8.280 8.190 0.064 0.000 0.498 82 H N 6.668 125.706 119.070 -0.054 0.000 2.573 82 H HA 0.334 4.875 4.556 -0.025 0.000 0.351 82 H C -0.637 174.667 175.328 -0.039 0.000 1.163 82 H CA -0.929 55.099 56.048 -0.033 0.000 1.205 82 H CB 2.619 32.372 29.762 -0.015 0.000 1.605 82 H HN 0.077 8.450 8.280 0.225 0.041 0.525 83 I N 1.685 122.304 120.570 0.082 0.000 2.466 83 I HA 0.145 4.326 4.170 0.019 0.000 0.289 83 I C -0.940 175.228 176.117 0.085 0.000 1.026 83 I CA -0.935 60.402 61.300 0.063 0.000 1.078 83 I CB 0.982 39.033 38.000 0.084 0.000 1.249 83 I HN 0.166 8.407 8.210 0.051 0.000 0.429 84 E N 7.099 127.352 120.200 0.089 0.000 2.291 84 E HA 0.176 4.578 4.350 0.087 0.000 0.276 84 E C -0.056 176.609 176.600 0.107 0.000 0.896 84 E CA -0.029 56.424 56.400 0.089 0.000 0.774 84 E CB 2.041 31.784 29.700 0.073 0.000 1.227 84 E HN 0.168 8.569 8.360 0.069 0.000 0.413 85 G N 3.374 112.237 108.800 0.105 0.000 2.166 85 G HA2 -0.314 3.693 3.960 0.077 0.000 0.260 85 G HA3 -0.314 3.701 3.960 0.091 0.000 0.260 85 G C -0.849 174.150 174.900 0.166 0.000 0.986 85 G CA 0.450 45.613 45.100 0.104 0.000 0.683 85 G HN 0.249 8.592 8.290 0.089 0.000 0.527 86 Y N 0.096 120.406 120.300 0.016 0.000 2.308 86 Y HA 0.085 4.643 4.550 0.012 0.000 0.329 86 Y C -0.980 174.926 175.900 0.009 0.000 1.111 86 Y CA -0.231 57.876 58.100 0.013 0.000 1.179 86 Y CB 1.177 39.646 38.460 0.014 0.000 1.201 86 Y HN -0.507 7.858 8.280 0.243 0.061 0.483 87 T N 7.151 121.469 114.554 -0.394 0.000 3.077 87 T HA 0.262 4.489 4.350 -0.205 0.000 0.359 87 T C -2.264 172.167 174.700 -0.448 0.000 1.108 87 T CA -3.183 58.733 62.100 -0.307 0.000 1.170 87 T CB 0.543 69.321 68.868 -0.150 0.000 1.045 87 T HN -0.161 7.738 8.240 -0.567 0.000 0.505 88 P HA 0.234 4.414 4.420 -0.399 0.000 0.276 88 P C -0.103 177.097 177.300 -0.166 0.000 1.235 88 P CA -0.568 62.341 63.100 -0.317 0.000 0.772 88 P CB 1.147 32.736 31.700 -0.186 0.000 0.871 89 E N 0.769 120.892 120.200 -0.129 0.000 2.150 89 E HA -0.193 4.110 4.350 -0.078 0.000 0.193 89 E C -0.297 176.271 176.600 -0.053 0.000 0.985 89 E CA 1.587 57.940 56.400 -0.078 0.000 0.814 89 E CB 0.497 30.161 29.700 -0.059 0.000 0.752 89 E HN 0.185 8.461 8.360 -0.140 0.000 0.466 90 D N -3.281 117.091 120.400 -0.047 0.000 2.710 90 D HA 0.104 4.727 4.640 -0.028 0.000 0.276 90 D C -1.966 174.323 176.300 -0.018 0.000 1.267 90 D CA -0.239 53.745 54.000 -0.028 0.000 0.772 90 D CB 1.467 42.255 40.800 -0.020 0.000 1.299 90 D HN -0.526 7.795 8.370 -0.055 0.016 0.421 91 K N 0.003 120.398 120.400 -0.009 0.000 2.546 91 K HA 0.239 4.561 4.320 0.004 0.000 0.264 91 K C -0.358 176.243 176.600 0.001 0.000 0.937 91 K CA -0.613 55.674 56.287 0.000 0.000 0.833 91 K CB 1.946 34.449 32.500 0.004 0.000 1.378 91 K HN -0.238 8.005 8.250 -0.010 0.000 0.432 92 K N 0.000 120.403 120.400 0.005 0.000 2.780 92 K HA 0.000 4.321 4.320 0.002 0.000 0.191 92 K CA 0.000 56.289 56.287 0.004 0.000 0.838 92 K CB 0.000 32.503 32.500 0.006 0.000 1.064 92 K HN 0.000 8.255 8.250 0.008 0.000 0.543