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 2fyl_5_A DATA FIRST_RESID 17 DATA SEQUENCE GEEFRMEKLN QLWEKAQRLH LPPVRLAELH ADLKIQERDE LAWKKLKLDG DATA SEQUENCE LDEDGEKEAR LIRNLNVILA KYGLDGKKDA R 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 17 G HA2 0.000 nan 3.960 nan 0.000 0.244 17 G HA3 0.000 3.983 3.960 0.039 0.000 0.244 17 G C 0.000 174.942 174.900 0.070 0.000 0.946 17 G CA 0.000 45.139 45.100 0.065 0.000 0.502 18 E N -0.283 119.946 120.200 0.047 0.000 2.152 18 E HA -0.138 4.238 4.350 0.043 0.000 0.192 18 E C 1.437 178.078 176.600 0.069 0.000 0.983 18 E CA 1.797 58.224 56.400 0.045 0.000 0.818 18 E CB -0.016 29.700 29.700 0.026 0.000 0.758 18 E HN 0.190 8.569 8.360 0.030 0.000 0.467 19 E N -1.189 119.063 120.200 0.088 0.000 2.030 19 E HA -0.130 4.290 4.350 0.116 0.000 0.189 19 E C 0.429 177.221 176.600 0.322 0.000 0.974 19 E CA 0.943 57.435 56.400 0.154 0.000 0.807 19 E CB -0.141 29.616 29.700 0.096 0.000 0.771 19 E HN -0.052 8.326 8.360 0.058 0.017 0.451 20 F N 0.861 120.791 119.950 -0.033 0.000 2.384 20 F HA 0.099 4.593 4.527 -0.054 0.000 0.359 20 F C -0.626 175.164 175.800 -0.017 0.000 1.143 20 F CA -2.123 55.853 58.000 -0.041 0.000 1.216 20 F CB -0.531 38.435 39.000 -0.056 0.000 1.512 20 F HN -0.461 8.010 8.300 0.285 0.000 0.573 21 R N 1.622 122.178 120.500 0.094 0.000 2.568 21 R HA 0.104 4.486 4.340 0.071 0.000 0.288 21 R C -1.245 175.060 176.300 0.009 0.000 1.077 21 R CA -1.456 54.674 56.100 0.051 0.000 1.102 21 R CB -0.011 30.309 30.300 0.034 0.000 1.278 21 R HN -0.378 7.928 8.270 0.059 0.000 0.560 22 M N -0.445 119.142 119.600 -0.022 0.000 2.204 22 M HA 0.179 4.644 4.480 -0.025 0.000 0.293 22 M C -0.028 176.252 176.300 -0.033 0.000 0.994 22 M CA -1.950 53.319 55.300 -0.051 0.000 0.925 22 M CB 2.568 35.100 32.600 -0.114 0.000 1.577 22 M HN -0.702 7.474 8.290 -0.016 0.104 0.439 23 E N 5.605 125.803 120.200 -0.002 0.000 2.265 23 E HA -0.330 4.048 4.350 0.048 0.000 0.196 23 E C 1.279 177.885 176.600 0.009 0.000 0.996 23 E CA 2.724 59.136 56.400 0.021 0.000 0.832 23 E CB -0.646 29.067 29.700 0.022 0.000 0.756 23 E HN 0.690 9.049 8.360 -0.002 0.000 0.491 24 K N -0.932 119.454 120.400 -0.024 0.000 2.032 24 K HA -0.261 4.053 4.320 -0.010 0.000 0.209 24 K C 2.254 178.830 176.600 -0.039 0.000 1.048 24 K CA 2.672 58.940 56.287 -0.031 0.000 0.927 24 K CB -0.624 31.847 32.500 -0.049 0.000 0.712 24 K HN -0.582 7.611 8.250 -0.035 0.037 0.441 25 L N -1.131 120.027 121.223 -0.109 0.000 2.131 25 L HA -0.213 4.073 4.340 -0.090 0.000 0.206 25 L C 1.987 178.924 176.870 0.112 0.000 1.087 25 L CA 2.507 57.266 54.840 -0.135 0.000 0.767 25 L CB -0.278 41.417 42.059 -0.607 0.000 0.917 25 L HN -0.708 7.430 8.230 -0.153 0.000 0.441 26 N N -0.050 118.738 118.700 0.148 0.000 2.043 26 N HA -0.362 4.631 4.740 0.422 0.000 0.193 26 N C 2.510 178.151 175.510 0.219 0.000 1.037 26 N CA 3.392 56.600 53.050 0.265 0.000 0.851 26 N CB -0.533 38.066 38.487 0.186 0.000 1.027 26 N HN -0.529 7.813 8.380 0.053 0.070 0.422 27 Q N -1.030 118.845 119.800 0.125 0.000 2.167 27 Q HA -0.265 4.263 4.340 0.078 -0.140 0.202 27 Q C 2.606 178.657 176.000 0.086 0.000 0.970 27 Q CA 2.883 58.736 55.803 0.085 0.000 0.855 27 Q CB 0.031 28.798 28.738 0.048 0.000 0.911 27 Q HN -0.037 8.289 8.270 0.093 0.000 0.438 28 L N 0.566 121.853 121.223 0.107 0.000 2.109 28 L HA -0.212 4.163 4.340 0.057 0.000 0.207 28 L C 0.883 177.853 176.870 0.166 0.000 1.086 28 L CA 2.109 57.009 54.840 0.101 0.000 0.760 28 L CB -0.335 41.771 42.059 0.079 0.000 0.910 28 L HN -0.776 7.503 8.230 0.105 0.014 0.437 29 W N -0.883 120.439 121.300 0.036 0.000 2.355 29 W HA -0.508 4.170 4.660 0.030 0.000 0.309 29 W C 1.510 178.043 176.519 0.023 0.000 1.206 29 W CA 2.823 60.200 57.345 0.053 0.000 1.284 29 W CB 0.479 30.023 29.460 0.139 0.000 1.145 29 W HN 0.194 8.608 8.180 0.390 0.000 0.502 30 E N -2.920 117.253 120.200 -0.044 0.000 2.152 30 E HA -0.393 3.724 4.350 -0.390 0.000 0.192 30 E C 1.736 178.228 176.600 -0.180 0.000 0.983 30 E CA 2.473 58.757 56.400 -0.193 0.000 0.818 30 E CB -0.709 28.960 29.700 -0.052 0.000 0.758 30 E HN -0.250 8.205 8.360 0.158 0.000 0.467 31 K N 0.718 121.063 120.400 -0.092 0.000 2.063 31 K HA -0.345 3.932 4.320 -0.071 0.000 0.208 31 K C 2.068 178.597 176.600 -0.119 0.000 1.048 31 K CA 2.978 59.219 56.287 -0.076 0.000 0.928 31 K CB -0.143 32.342 32.500 -0.025 0.000 0.713 31 K HN -0.466 7.659 8.250 -0.030 0.107 0.442 32 A N -2.320 120.406 122.820 -0.156 0.000 1.902 32 A HA -0.334 3.926 4.320 -0.100 0.000 0.217 32 A C 1.857 179.289 177.584 -0.253 0.000 1.181 32 A CA 2.860 54.791 52.037 -0.178 0.000 0.623 32 A CB -0.526 18.355 19.000 -0.198 0.000 0.818 32 A HN -0.634 7.431 8.150 -0.142 0.000 0.443 33 Q N -3.428 116.141 119.800 -0.385 0.000 2.119 33 Q HA -0.363 3.749 4.340 -0.381 0.000 0.201 33 Q C 2.786 178.558 176.000 -0.380 0.000 0.972 33 Q CA 2.656 58.215 55.803 -0.405 0.000 0.847 33 Q CB 0.143 28.592 28.738 -0.481 0.000 0.903 33 Q HN -0.683 7.233 8.270 -0.450 0.084 0.433 34 R N -2.107 118.221 120.500 -0.288 0.000 2.189 34 R HA -0.239 3.903 4.340 -0.329 0.000 0.223 34 R C 1.721 177.913 176.300 -0.181 0.000 1.092 34 R CA 2.314 58.266 56.100 -0.248 0.000 0.989 34 R CB -0.065 30.155 30.300 -0.133 0.000 0.876 34 R HN 0.040 8.077 8.270 -0.248 0.085 0.457 35 L N -5.845 115.305 121.223 -0.121 0.000 2.558 35 L HA -0.042 4.335 4.340 0.062 0.000 0.225 35 L C -0.742 176.189 176.870 0.102 0.000 1.128 35 L CA 0.115 54.960 54.840 0.008 0.000 0.868 35 L CB 0.304 42.363 42.059 0.000 0.000 1.006 35 L HN -0.770 7.220 8.230 -0.152 0.149 0.454 36 H N -2.049 116.985 119.070 -0.060 0.000 3.905 36 H HA -0.297 4.297 4.556 -0.069 -0.080 0.316 36 H C -1.578 173.725 175.328 -0.041 0.000 0.831 36 H CA 0.822 56.839 56.048 -0.053 0.000 0.929 36 H CB -2.258 27.483 29.762 -0.035 0.000 1.374 36 H HN -0.386 7.527 8.280 -0.265 0.208 0.337 37 L N 5.549 126.781 121.223 0.015 0.000 2.434 37 L HA 0.369 4.740 4.340 0.052 0.000 0.260 37 L C -2.427 174.452 176.870 0.015 0.000 0.983 37 L CA -3.498 51.354 54.840 0.020 0.000 0.820 37 L CB 2.909 44.966 42.059 -0.002 0.000 1.361 37 L HN -0.096 8.102 8.230 -0.054 0.000 0.410 38 P HA 0.278 4.717 4.420 0.032 0.000 0.272 38 P C -0.953 176.374 177.300 0.044 0.000 1.230 38 P CA -1.781 61.342 63.100 0.039 0.000 0.788 38 P CB -0.483 31.244 31.700 0.046 0.000 0.949 39 P HA -0.264 4.191 4.420 0.058 0.000 0.216 39 P C 1.212 178.560 177.300 0.080 0.000 1.150 39 P CA 2.601 65.733 63.100 0.055 0.000 0.843 39 P CB -0.073 31.651 31.700 0.040 0.000 0.787 40 V N -2.088 117.870 119.914 0.073 0.000 2.469 40 V HA -0.284 3.884 4.120 0.079 0.000 0.251 40 V C 1.833 178.004 176.094 0.128 0.000 1.064 40 V CA 3.101 65.451 62.300 0.085 0.000 1.066 40 V CB -0.290 31.572 31.823 0.067 0.000 0.667 40 V HN 0.042 8.253 8.190 0.059 0.014 0.461 41 R N -1.772 118.813 120.500 0.141 0.000 2.100 41 R HA -0.127 4.384 4.340 0.286 0.000 0.220 41 R C 2.741 179.165 176.300 0.206 0.000 1.091 41 R CA 1.949 58.179 56.100 0.217 0.000 0.986 41 R CB -0.209 30.213 30.300 0.204 0.000 0.888 41 R HN -0.448 7.757 8.270 0.109 0.130 0.444 42 L N -0.569 120.751 121.223 0.163 0.000 2.083 42 L HA -0.302 4.182 4.340 0.241 0.000 0.209 42 L C 1.944 179.052 176.870 0.396 0.000 1.083 42 L CA 3.013 58.011 54.840 0.262 0.000 0.752 42 L CB -0.701 41.455 42.059 0.163 0.000 0.899 42 L HN 0.031 8.261 8.230 0.121 0.073 0.433 43 A N -0.713 122.247 122.820 0.233 0.000 1.858 43 A HA -0.384 4.021 4.320 0.143 0.000 0.216 43 A C 1.890 179.575 177.584 0.168 0.000 1.190 43 A CA 3.345 55.481 52.037 0.165 0.000 0.617 43 A CB -0.897 18.163 19.000 0.100 0.000 0.827 43 A HN 0.569 8.714 8.150 0.183 0.115 0.443 44 E N -1.178 119.131 120.200 0.183 0.000 2.077 44 E HA -0.353 4.092 4.350 0.158 0.000 0.193 44 E C 2.411 179.105 176.600 0.157 0.000 0.989 44 E CA 2.713 59.232 56.400 0.199 0.000 0.800 44 E CB -0.093 29.781 29.700 0.290 0.000 0.746 44 E HN -0.787 7.687 8.360 0.191 0.000 0.452 45 L N 0.704 121.969 121.223 0.070 0.000 2.046 45 L HA -0.359 3.737 4.340 -0.407 0.000 0.208 45 L C 1.342 178.234 176.870 0.037 0.000 1.077 45 L CA 3.117 57.870 54.840 -0.145 0.000 0.747 45 L CB -0.226 41.724 42.059 -0.182 0.000 0.896 45 L HN 0.291 8.605 8.230 0.140 0.000 0.432 46 H N -0.433 118.646 119.070 0.014 0.000 2.387 46 H HA -0.367 3.948 4.556 -0.401 0.000 0.299 46 H C 1.901 177.155 175.328 -0.123 0.000 1.090 46 H CA 4.331 60.220 56.048 -0.265 0.000 1.332 46 H CB 0.481 29.949 29.762 -0.490 0.000 1.386 46 H HN 0.292 8.649 8.280 0.312 0.110 0.516 47 A N -1.139 121.732 122.820 0.085 0.000 1.873 47 A HA -0.322 4.044 4.320 0.076 0.000 0.215 47 A C 2.217 179.813 177.584 0.021 0.000 1.186 47 A CA 3.162 55.237 52.037 0.064 0.000 0.616 47 A CB -0.717 18.332 19.000 0.081 0.000 0.823 47 A HN -0.145 7.995 8.150 0.128 0.087 0.442 48 D N -0.525 119.891 120.400 0.027 0.000 2.117 48 D HA -0.257 4.405 4.640 0.037 0.000 0.197 48 D C 2.510 178.793 176.300 -0.029 0.000 0.987 48 D CA 3.558 57.571 54.000 0.022 0.000 0.829 48 D CB -0.156 40.678 40.800 0.058 0.000 0.961 48 D HN -0.064 8.227 8.370 0.047 0.107 0.460 49 L N -1.099 120.080 121.223 -0.074 0.000 2.083 49 L HA -0.336 3.949 4.340 -0.092 0.000 0.209 49 L C 2.284 179.077 176.870 -0.129 0.000 1.083 49 L CA 2.846 57.619 54.840 -0.112 0.000 0.752 49 L CB -0.299 41.674 42.059 -0.144 0.000 0.899 49 L HN 0.457 8.526 8.230 -0.079 0.114 0.433 50 K N -0.788 119.550 120.400 -0.103 0.000 2.147 50 K HA -0.273 4.004 4.320 -0.072 0.000 0.205 50 K C 2.737 179.310 176.600 -0.046 0.000 1.049 50 K CA 2.631 58.883 56.287 -0.058 0.000 0.936 50 K CB -0.743 31.755 32.500 -0.003 0.000 0.722 50 K HN -0.483 7.600 8.250 -0.110 0.101 0.446 51 I N -1.953 118.597 120.570 -0.033 0.000 2.315 51 I HA -0.307 3.856 4.170 -0.013 0.000 0.248 51 I C 1.970 178.065 176.117 -0.037 0.000 1.117 51 I CA 2.168 63.456 61.300 -0.021 0.000 1.404 51 I CB -1.672 36.325 38.000 -0.005 0.000 1.071 51 I HN -0.546 7.527 8.210 -0.031 0.118 0.419 52 Q N 0.059 119.824 119.800 -0.058 0.000 2.096 52 Q HA -0.293 4.010 4.340 -0.062 0.000 0.197 52 Q C 1.825 177.772 176.000 -0.087 0.000 0.964 52 Q CA 3.361 59.121 55.803 -0.072 0.000 0.838 52 Q CB 0.100 28.791 28.738 -0.079 0.000 0.906 52 Q HN -0.479 7.643 8.270 -0.062 0.111 0.444 53 E N 0.861 120.984 120.200 -0.128 0.000 2.021 53 E HA -0.440 3.799 4.350 -0.186 0.000 0.200 53 E C 1.965 178.511 176.600 -0.090 0.000 1.015 53 E CA 3.649 59.950 56.400 -0.166 0.000 0.824 53 E CB -0.279 29.262 29.700 -0.265 0.000 0.762 53 E HN 0.329 8.495 8.360 -0.137 0.112 0.454 54 R N -1.833 118.632 120.500 -0.060 0.000 2.096 54 R HA -0.328 3.999 4.340 -0.022 0.000 0.235 54 R C 2.298 178.601 176.300 0.004 0.000 1.127 54 R CA 3.284 59.371 56.100 -0.022 0.000 0.968 54 R CB -0.193 30.102 30.300 -0.010 0.000 0.861 54 R HN -0.518 7.713 8.270 -0.065 0.000 0.440 55 D N -0.441 119.958 120.400 -0.001 0.000 2.097 55 D HA -0.247 4.417 4.640 0.041 0.000 0.195 55 D C 2.195 178.539 176.300 0.074 0.000 0.989 55 D CA 3.565 57.579 54.000 0.023 0.000 0.827 55 D CB -0.356 40.435 40.800 -0.015 0.000 0.966 55 D HN -0.608 7.656 8.370 -0.023 0.093 0.456 56 E N 0.332 120.558 120.200 0.043 0.000 2.077 56 E HA -0.281 4.178 4.350 0.183 0.000 0.193 56 E C 2.656 179.357 176.600 0.168 0.000 0.989 56 E CA 3.106 59.577 56.400 0.118 0.000 0.800 56 E CB 0.122 29.845 29.700 0.038 0.000 0.746 56 E HN -0.010 8.240 8.360 -0.008 0.105 0.452 57 L N -1.408 119.857 121.223 0.071 0.000 2.046 57 L HA -0.346 4.020 4.340 0.044 0.000 0.208 57 L C 2.100 179.005 176.870 0.059 0.000 1.077 57 L CA 2.963 57.830 54.840 0.046 0.000 0.747 57 L CB -0.291 41.771 42.059 0.004 0.000 0.896 57 L HN -0.148 8.100 8.230 0.029 0.000 0.432 58 A N -0.862 122.004 122.820 0.077 0.000 1.898 58 A HA -0.230 4.112 4.320 0.037 0.000 0.216 58 A C 1.600 179.250 177.584 0.109 0.000 1.181 58 A CA 2.822 54.903 52.037 0.073 0.000 0.620 58 A CB -0.875 18.168 19.000 0.071 0.000 0.819 58 A HN 0.202 8.291 8.150 0.073 0.105 0.442 59 W N -0.405 120.882 121.300 -0.022 0.000 2.363 59 W HA -0.411 4.240 4.660 -0.016 0.000 0.296 59 W C 1.527 178.035 176.519 -0.018 0.000 1.212 59 W CA 4.248 61.582 57.345 -0.019 0.000 1.260 59 W CB 0.080 29.527 29.460 -0.020 0.000 1.131 59 W HN 0.470 8.721 8.180 0.303 0.110 0.530 60 K N -0.675 119.712 120.400 -0.021 0.000 2.002 60 K HA -0.436 3.642 4.320 -0.402 0.000 0.209 60 K C 2.361 178.827 176.600 -0.223 0.000 1.048 60 K CA 3.360 59.532 56.287 -0.192 0.000 0.930 60 K CB -0.611 31.868 32.500 -0.035 0.000 0.714 60 K HN -0.055 8.191 8.250 0.163 0.102 0.438 61 K N -0.670 119.658 120.400 -0.120 0.000 2.097 61 K HA -0.254 4.004 4.320 -0.104 0.000 0.205 61 K C 2.511 179.031 176.600 -0.135 0.000 1.050 61 K CA 2.972 59.197 56.287 -0.104 0.000 0.938 61 K CB -0.061 32.407 32.500 -0.053 0.000 0.718 61 K HN -0.859 7.354 8.250 -0.062 0.000 0.442 62 L N 0.074 121.207 121.223 -0.149 0.000 2.012 62 L HA -0.407 3.878 4.340 -0.092 0.000 0.210 62 L C 1.994 178.721 176.870 -0.239 0.000 1.073 62 L CA 3.610 58.361 54.840 -0.150 0.000 0.748 62 L CB -0.408 41.596 42.059 -0.092 0.000 0.891 62 L HN 0.202 8.278 8.230 -0.122 0.081 0.431 63 K N -0.537 119.595 120.400 -0.447 0.000 2.063 63 K HA -0.294 3.792 4.320 -0.390 0.000 0.208 63 K C 2.725 179.162 176.600 -0.271 0.000 1.048 63 K CA 2.902 58.907 56.287 -0.470 0.000 0.928 63 K CB -0.294 31.722 32.500 -0.806 0.000 0.713 63 K HN 0.094 7.878 8.250 -0.590 0.112 0.442 64 L N -1.946 119.139 121.223 -0.231 0.000 2.083 64 L HA -0.259 3.997 4.340 -0.140 0.000 0.209 64 L C 1.988 178.793 176.870 -0.109 0.000 1.083 64 L CA 2.581 57.333 54.840 -0.147 0.000 0.752 64 L CB 0.105 42.091 42.059 -0.122 0.000 0.899 64 L HN -0.524 7.548 8.230 -0.263 0.000 0.433 65 D N -2.601 117.735 120.400 -0.107 0.000 2.269 65 D HA -0.062 4.541 4.640 -0.061 0.000 0.208 65 D C 0.775 177.034 176.300 -0.068 0.000 0.963 65 D CA 1.016 54.971 54.000 -0.074 0.000 0.864 65 D CB 0.739 41.501 40.800 -0.063 0.000 0.936 65 D HN -0.304 7.889 8.370 -0.129 0.100 0.505 66 G N -1.817 106.931 108.800 -0.088 0.000 2.164 66 G HA2 -0.338 3.641 3.960 -0.082 0.000 0.212 66 G HA3 -0.338 3.590 3.960 -0.053 0.000 0.212 66 G C -0.189 174.681 174.900 -0.051 0.000 1.031 66 G CA -0.077 44.981 45.100 -0.069 0.000 0.730 66 G HN -0.248 7.799 8.290 -0.121 0.170 0.501 67 L N -1.446 119.741 121.223 -0.060 0.000 2.249 67 L HA 0.015 4.347 4.340 -0.014 0.000 0.207 67 L C -0.829 176.043 176.870 0.003 0.000 1.090 67 L CA 1.552 56.377 54.840 -0.024 0.000 0.802 67 L CB 0.535 42.583 42.059 -0.019 0.000 0.947 67 L HN 0.003 8.069 8.230 -0.092 0.109 0.453 68 D N -4.098 116.294 120.400 -0.012 0.000 2.476 68 D HA 0.121 4.810 4.640 0.082 0.000 0.251 68 D C -0.425 175.905 176.300 0.051 0.000 1.291 68 D CA -0.160 53.884 54.000 0.073 0.000 0.939 68 D CB 1.516 42.457 40.800 0.235 0.000 1.221 68 D HN -0.652 7.669 8.370 -0.083 0.000 0.567 69 E N 4.576 124.810 120.200 0.056 0.000 2.474 69 E HA 0.067 4.438 4.350 0.036 0.000 0.215 69 E C -0.170 176.475 176.600 0.077 0.000 0.867 69 E CA 1.177 57.604 56.400 0.045 0.000 1.135 69 E CB 0.794 30.500 29.700 0.010 0.000 1.147 69 E HN 0.467 8.859 8.360 0.055 0.000 0.534 70 D N -0.716 119.732 120.400 0.080 0.000 2.289 70 D HA -0.079 4.595 4.640 0.056 0.000 0.207 70 D C 0.594 176.948 176.300 0.090 0.000 0.966 70 D CA 0.440 54.482 54.000 0.069 0.000 0.868 70 D CB 0.018 40.848 40.800 0.051 0.000 0.943 70 D HN -0.227 8.190 8.370 0.078 0.000 0.514 71 G N 0.471 109.357 108.800 0.144 0.000 2.255 71 G HA2 -0.373 3.862 3.960 0.249 0.000 0.239 71 G HA3 -0.373 3.650 3.960 0.105 0.000 0.239 71 G C 0.017 174.957 174.900 0.066 0.000 1.083 71 G CA -0.226 44.959 45.100 0.143 0.000 0.826 71 G HN -0.286 8.162 8.290 0.173 -0.055 0.493 72 E N 0.323 120.573 120.200 0.083 0.000 2.086 72 E HA -0.220 4.141 4.350 0.018 0.000 0.190 72 E C 0.994 177.598 176.600 0.006 0.000 0.975 72 E CA 2.636 59.059 56.400 0.038 0.000 0.813 72 E CB 0.271 30.000 29.700 0.048 0.000 0.768 72 E HN -0.228 8.622 8.360 0.127 -0.414 0.457 73 K N -2.116 118.306 120.400 0.035 0.000 2.057 73 K HA -0.252 4.058 4.320 -0.018 0.000 0.207 73 K C 2.378 178.844 176.600 -0.223 0.000 1.049 73 K CA 2.685 58.950 56.287 -0.038 0.000 0.931 73 K CB -0.573 31.981 32.500 0.091 0.000 0.714 73 K HN -0.399 8.230 8.250 0.126 -0.303 0.440 74 E N -0.831 119.151 120.200 -0.364 0.000 2.150 74 E HA -0.232 3.775 4.350 -0.572 0.000 0.193 74 E C 1.721 178.179 176.600 -0.236 0.000 0.985 74 E CA 2.495 58.613 56.400 -0.471 0.000 0.814 74 E CB -0.288 29.054 29.700 -0.598 0.000 0.752 74 E HN -0.084 8.119 8.360 -0.262 0.000 0.466 75 A N -0.579 122.158 122.820 -0.138 0.000 1.933 75 A HA -0.267 4.003 4.320 -0.083 0.000 0.218 75 A C 1.958 179.496 177.584 -0.076 0.000 1.175 75 A CA 3.089 55.076 52.037 -0.083 0.000 0.628 75 A CB -0.807 18.167 19.000 -0.043 0.000 0.814 75 A HN -0.490 7.505 8.150 -0.115 0.086 0.444 76 R N -1.319 119.134 120.500 -0.078 0.000 2.092 76 R HA -0.270 4.044 4.340 -0.042 0.000 0.231 76 R C 2.305 178.561 176.300 -0.073 0.000 1.119 76 R CA 3.108 59.172 56.100 -0.060 0.000 0.970 76 R CB -0.040 30.231 30.300 -0.048 0.000 0.864 76 R HN -0.433 7.692 8.270 -0.084 0.095 0.440 77 L N -0.832 120.321 121.223 -0.117 0.000 2.046 77 L HA -0.360 3.925 4.340 -0.092 0.000 0.208 77 L C 2.259 179.073 176.870 -0.092 0.000 1.077 77 L CA 3.246 58.014 54.840 -0.121 0.000 0.747 77 L CB -0.076 41.864 42.059 -0.198 0.000 0.896 77 L HN -0.342 7.707 8.230 -0.152 0.090 0.432 78 I N -1.726 118.786 120.570 -0.098 0.000 2.208 78 I HA -0.621 3.509 4.170 -0.067 0.000 0.245 78 I C 1.868 177.959 176.117 -0.042 0.000 1.097 78 I CA 4.050 65.308 61.300 -0.069 0.000 1.363 78 I CB -0.571 37.389 38.000 -0.067 0.000 1.051 78 I HN 0.243 8.307 8.210 -0.121 0.073 0.413 79 R N -0.768 119.708 120.500 -0.040 0.000 2.081 79 R HA -0.453 3.875 4.340 -0.020 0.000 0.235 79 R C 2.234 178.524 176.300 -0.016 0.000 1.131 79 R CA 3.925 60.011 56.100 -0.025 0.000 0.960 79 R CB -0.306 29.980 30.300 -0.023 0.000 0.856 79 R HN -0.237 7.928 8.270 -0.050 0.076 0.436 80 N N -0.599 118.089 118.700 -0.020 0.000 2.188 80 N HA -0.206 4.535 4.740 0.001 0.000 0.184 80 N C 2.366 177.881 175.510 0.008 0.000 1.018 80 N CA 3.078 56.124 53.050 -0.005 0.000 0.858 80 N CB -0.097 38.384 38.487 -0.011 0.000 0.989 80 N HN -0.420 7.864 8.380 -0.032 0.076 0.426 81 L N -0.353 120.867 121.223 -0.005 0.000 2.131 81 L HA -0.343 4.012 4.340 0.025 0.000 0.210 81 L C 1.666 178.548 176.870 0.020 0.000 1.092 81 L CA 2.898 57.742 54.840 0.008 0.000 0.759 81 L CB -1.168 40.881 42.059 -0.016 0.000 0.903 81 L HN 0.480 8.492 8.230 -0.024 0.203 0.435 82 N N -0.200 118.503 118.700 0.006 0.000 2.120 82 N HA -0.311 4.435 4.740 0.009 0.000 0.188 82 N C 2.254 177.772 175.510 0.013 0.000 1.024 82 N CA 3.698 56.752 53.050 0.007 0.000 0.852 82 N CB -0.163 38.322 38.487 -0.003 0.000 1.003 82 N HN -0.096 8.175 8.380 -0.004 0.107 0.424 83 V N 0.245 120.168 119.914 0.013 0.000 2.343 83 V HA -0.491 3.625 4.120 -0.006 0.000 0.247 83 V C 1.809 177.918 176.094 0.025 0.000 1.051 83 V CA 4.378 66.684 62.300 0.009 0.000 1.036 83 V CB -0.085 31.744 31.823 0.011 0.000 0.654 83 V HN -0.717 7.388 8.190 0.011 0.092 0.451 84 I N -1.248 119.373 120.570 0.084 0.000 2.179 84 I HA -0.608 3.723 4.170 0.269 0.000 0.242 84 I C 1.939 178.175 176.117 0.198 0.000 1.088 84 I CA 4.204 65.629 61.300 0.209 0.000 1.357 84 I CB -0.278 37.851 38.000 0.214 0.000 1.051 84 I HN -0.458 7.718 8.210 0.070 0.076 0.409 85 L N -1.030 120.259 121.223 0.109 0.000 2.083 85 L HA -0.402 4.009 4.340 0.117 0.000 0.209 85 L C 1.924 178.822 176.870 0.046 0.000 1.083 85 L CA 3.114 58.004 54.840 0.083 0.000 0.752 85 L CB -0.452 41.636 42.059 0.047 0.000 0.899 85 L HN 0.409 8.574 8.230 0.079 0.112 0.433 86 A N -6.374 116.453 122.820 0.012 0.000 2.208 86 A HA -0.171 4.143 4.320 -0.010 0.000 0.209 86 A C 0.246 177.788 177.584 -0.070 0.000 1.161 86 A CA 1.609 53.634 52.037 -0.020 0.000 0.782 86 A CB -0.484 18.503 19.000 -0.022 0.000 0.816 86 A HN -0.225 7.923 8.150 0.016 0.011 0.477 87 K N -2.564 117.760 120.400 -0.127 0.000 2.262 87 K HA 0.033 4.196 4.320 -0.263 0.000 0.200 87 K C 1.755 178.087 176.600 -0.448 0.000 1.058 87 K CA 2.138 58.215 56.287 -0.349 0.000 0.974 87 K CB 1.531 33.697 32.500 -0.558 0.000 0.910 87 K HN -0.508 7.504 8.250 -0.061 0.202 0.484 88 Y N -4.104 116.211 120.300 0.024 0.000 2.444 88 Y HA 0.030 4.596 4.550 0.027 0.000 0.252 88 Y C -0.106 175.806 175.900 0.020 0.000 1.091 88 Y CA -0.311 57.806 58.100 0.027 0.000 1.276 88 Y CB 0.997 39.481 38.460 0.040 0.000 1.170 88 Y HN 0.106 8.306 8.280 0.041 0.105 0.517 89 G N 0.644 109.526 108.800 0.137 0.000 2.370 89 G HA2 -0.325 3.795 3.960 0.065 0.000 0.293 89 G HA3 -0.325 3.671 3.960 0.060 0.000 0.293 89 G C -0.228 174.724 174.900 0.088 0.000 0.992 89 G CA 1.049 46.200 45.100 0.084 0.000 1.247 89 G HN -0.447 7.812 8.290 0.117 0.101 0.505 90 L N -0.744 120.536 121.223 0.095 0.000 2.928 90 L HA 0.140 4.514 4.340 0.056 0.000 0.246 90 L C -0.495 176.400 176.870 0.042 0.000 1.239 90 L CA -0.985 53.895 54.840 0.065 0.000 1.035 90 L CB -0.893 41.204 42.059 0.064 0.000 1.360 90 L HN -0.205 8.091 8.230 0.111 0.000 0.529 91 D N -0.134 120.289 120.400 0.037 0.000 2.423 91 D HA 0.054 4.708 4.640 0.022 0.000 0.255 91 D C -0.276 176.035 176.300 0.019 0.000 1.174 91 D CA -0.612 53.403 54.000 0.025 0.000 1.008 91 D CB 1.482 42.295 40.800 0.022 0.000 1.101 91 D HN -0.614 7.706 8.370 0.042 0.075 0.516 92 G N -3.103 105.706 108.800 0.014 0.000 2.608 92 G HA2 0.028 3.995 3.960 0.012 0.000 0.285 92 G HA3 0.028 3.994 3.960 0.011 0.000 0.285 92 G C -1.360 173.546 174.900 0.009 0.000 1.407 92 G CA 0.012 45.119 45.100 0.011 0.000 1.276 92 G HN -0.086 8.212 8.290 0.013 0.000 0.587 93 K N 2.734 123.139 120.400 0.008 0.000 3.257 93 K HA -0.384 3.940 4.320 0.006 -0.001 0.270 93 K C 0.263 176.867 176.600 0.006 0.000 0.984 93 K CA 0.945 57.236 56.287 0.006 0.000 0.739 93 K CB -0.665 31.839 32.500 0.006 0.000 1.351 93 K HN 0.298 8.497 8.250 0.009 0.057 0.463 94 K N -3.481 116.923 120.400 0.006 0.000 2.280 94 K HA -0.216 4.107 4.320 0.005 0.000 0.202 94 K C 0.190 176.792 176.600 0.004 0.000 1.047 94 K CA 1.969 58.259 56.287 0.005 0.000 0.942 94 K CB 0.057 32.560 32.500 0.006 0.000 0.739 94 K HN -0.229 8.025 8.250 0.007 0.000 0.457 95 D N -2.897 117.506 120.400 0.004 0.000 2.151 95 D HA -0.031 4.611 4.640 0.003 0.000 0.260 95 D C -0.282 176.020 176.300 0.003 0.000 1.358 95 D CA 0.662 54.664 54.000 0.003 0.000 1.309 95 D CB 0.304 41.105 40.800 0.002 0.000 2.149 95 D HN -0.586 7.746 8.370 0.004 0.040 0.379 96 A N -1.619 121.203 122.820 0.003 0.000 1.997 96 A HA 0.188 4.510 4.320 0.003 0.000 0.198 96 A C -0.035 177.551 177.584 0.004 0.000 1.449 96 A CA 0.865 52.904 52.037 0.003 0.000 0.908 96 A CB 0.605 19.607 19.000 0.003 0.000 0.984 96 A HN -0.010 8.142 8.150 0.004 0.000 0.487 97 R N 0.000 120.503 120.500 0.005 0.000 0.000 97 R HA 0.000 4.343 4.340 0.006 0.000 0.000 97 R CA 0.000 56.103 56.100 0.006 0.000 0.000 97 R CB 0.000 30.303 30.300 0.005 0.000 0.000 97 R HN 0.000 8.273 8.270 0.004 0.000 0.000