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 2jqk_1_A DATA FIRST_RESID 10 DATA SEQUENCE NLQKAIDLAS KAAQEDKAGN YEEALQLYQH AVQYFLHVVK YEAQGDKAKQ DATA SEQUENCE SIRAKCTEYL DRAEKLKEYL KN 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 10 N HA 0.000 4.843 4.740 0.171 0.000 0.000 10 N C 0.000 175.533 175.510 0.038 0.000 0.000 10 N CA 0.000 53.113 53.050 0.105 0.000 0.000 10 N CB 0.000 38.560 38.487 0.122 0.000 0.000 11 L N 1.460 122.683 121.223 0.001 0.000 2.017 11 L HA -0.364 3.939 4.340 -0.061 0.000 0.208 11 L C 1.080 177.862 176.870 -0.146 0.000 1.073 11 L CA 3.771 58.578 54.840 -0.054 0.000 0.745 11 L CB -0.294 41.761 42.059 -0.007 0.000 0.894 11 L HN -0.205 8.037 8.230 0.019 0.000 0.432 12 Q N -1.672 118.055 119.800 -0.122 0.000 2.181 12 Q HA -0.388 3.879 4.340 -0.121 0.000 0.205 12 Q C 2.463 178.321 176.000 -0.236 0.000 0.980 12 Q CA 3.617 59.334 55.803 -0.144 0.000 0.862 12 Q CB -0.302 28.372 28.738 -0.106 0.000 0.905 12 Q HN 0.240 8.461 8.270 -0.081 0.000 0.429 13 K N -2.315 117.879 120.400 -0.343 0.000 2.155 13 K HA -0.206 3.848 4.320 -0.444 0.000 0.203 13 K C 1.663 177.898 176.600 -0.607 0.000 1.052 13 K CA 2.084 58.022 56.287 -0.581 0.000 0.948 13 K CB -0.984 30.882 32.500 -1.057 0.000 0.728 13 K HN -0.596 7.347 8.250 -0.289 0.133 0.448 14 A N 0.404 122.914 122.820 -0.517 0.000 1.877 14 A HA -0.191 3.869 4.320 -0.434 0.000 0.216 14 A C 2.322 179.589 177.584 -0.529 0.000 1.186 14 A CA 2.869 54.560 52.037 -0.577 0.000 0.620 14 A CB -0.698 17.778 19.000 -0.873 0.000 0.822 14 A HN -0.398 7.366 8.150 -0.420 0.134 0.443 15 I N -2.400 117.939 120.570 -0.385 0.000 2.333 15 I HA -0.478 3.628 4.170 -0.106 0.000 0.246 15 I C 1.754 177.780 176.117 -0.151 0.000 1.106 15 I CA 4.103 65.295 61.300 -0.179 0.000 1.411 15 I CB -0.349 37.602 38.000 -0.083 0.000 1.082 15 I HN -0.589 7.404 8.210 -0.363 0.000 0.420 16 D N 0.707 120.996 120.400 -0.185 0.000 2.149 16 D HA -0.237 4.330 4.640 -0.122 0.000 0.198 16 D C 2.766 178.961 176.300 -0.175 0.000 0.990 16 D CA 4.003 57.906 54.000 -0.163 0.000 0.839 16 D CB -0.346 40.348 40.800 -0.175 0.000 0.948 16 D HN -0.259 7.980 8.370 -0.218 0.000 0.460 17 L N -2.069 119.022 121.223 -0.220 0.000 2.209 17 L HA -0.127 4.112 4.340 -0.168 0.000 0.207 17 L C 1.767 178.519 176.870 -0.196 0.000 1.094 17 L CA 2.456 57.182 54.840 -0.191 0.000 0.790 17 L CB -0.019 41.928 42.059 -0.185 0.000 0.932 17 L HN 0.046 7.993 8.230 -0.275 0.118 0.447 18 A N -0.669 122.033 122.820 -0.196 0.000 1.970 18 A HA -0.177 3.938 4.320 -0.342 0.000 0.216 18 A C 1.953 179.391 177.584 -0.243 0.000 1.170 18 A CA 2.735 54.619 52.037 -0.255 0.000 0.645 18 A CB -0.831 18.112 19.000 -0.096 0.000 0.816 18 A HN 0.032 7.875 8.150 -0.199 0.188 0.447 19 S N -0.775 114.844 115.700 -0.136 0.000 2.357 19 S HA -0.252 4.199 4.470 -0.032 0.000 0.221 19 S C 1.816 176.346 174.600 -0.117 0.000 1.031 19 S CA 4.049 62.201 58.200 -0.080 0.000 0.982 19 S CB -0.183 62.988 63.200 -0.048 0.000 0.853 19 S HN 0.467 8.592 8.310 -0.129 0.107 0.458 20 K N 1.993 122.304 120.400 -0.148 0.000 2.097 20 K HA -0.256 3.992 4.320 -0.119 0.000 0.206 20 K C 1.444 177.906 176.600 -0.231 0.000 1.049 20 K CA 2.609 58.803 56.287 -0.156 0.000 0.933 20 K CB -0.292 32.122 32.500 -0.143 0.000 0.717 20 K HN -0.740 7.420 8.250 -0.150 0.000 0.442 21 A N -1.845 120.761 122.820 -0.357 0.000 1.858 21 A HA -0.275 3.694 4.320 -0.585 0.000 0.216 21 A C 1.614 178.816 177.584 -0.637 0.000 1.190 21 A CA 3.043 54.674 52.037 -0.677 0.000 0.617 21 A CB -0.744 17.640 19.000 -1.027 0.000 0.827 21 A HN -0.682 7.259 8.150 -0.323 0.015 0.443 22 A N -2.022 120.599 122.820 -0.333 0.000 1.972 22 A HA -0.207 4.260 4.320 0.244 0.000 0.219 22 A C 1.799 179.393 177.584 0.017 0.000 1.169 22 A CA 2.340 54.401 52.037 0.041 0.000 0.635 22 A CB -0.676 18.453 19.000 0.214 0.000 0.810 22 A HN -0.565 7.394 8.150 -0.319 0.000 0.446 23 Q N -1.512 118.257 119.800 -0.051 0.000 2.170 23 Q HA -0.338 3.999 4.340 -0.005 0.000 0.203 23 Q C 2.586 178.555 176.000 -0.051 0.000 0.976 23 Q CA 3.340 59.120 55.803 -0.038 0.000 0.858 23 Q CB -0.009 28.696 28.738 -0.056 0.000 0.907 23 Q HN -0.064 8.133 8.270 -0.096 0.016 0.433 24 E N -1.086 119.059 120.200 -0.092 0.000 2.170 24 E HA -0.225 4.065 4.350 -0.100 0.000 0.191 24 E C 1.997 178.561 176.600 -0.060 0.000 0.981 24 E CA 2.933 59.273 56.400 -0.100 0.000 0.830 24 E CB -0.403 29.215 29.700 -0.136 0.000 0.775 24 E HN -0.586 7.562 8.360 -0.138 0.129 0.470 25 D N -0.150 120.272 120.400 0.037 0.000 2.117 25 D HA -0.257 4.526 4.640 0.238 0.000 0.197 25 D C 1.639 178.007 176.300 0.113 0.000 0.987 25 D CA 3.012 57.117 54.000 0.174 0.000 0.829 25 D CB 0.138 41.132 40.800 0.323 0.000 0.961 25 D HN -0.651 7.623 8.370 0.010 0.102 0.460 26 K N -3.008 117.433 120.400 0.067 0.000 2.186 26 K HA -0.103 4.256 4.320 0.064 0.000 0.202 26 K C 1.642 178.243 176.600 0.002 0.000 1.052 26 K CA 1.127 57.441 56.287 0.045 0.000 0.965 26 K CB 0.117 32.643 32.500 0.043 0.000 0.746 26 K HN -0.644 7.643 8.250 0.062 0.000 0.457 27 A N -3.443 119.358 122.820 -0.032 0.000 1.930 27 A HA -0.092 4.204 4.320 -0.040 0.000 0.217 27 A C 0.645 178.167 177.584 -0.104 0.000 1.175 27 A CA 1.642 53.643 52.037 -0.061 0.000 0.627 27 A CB 0.868 19.825 19.000 -0.072 0.000 0.815 27 A HN -0.510 7.542 8.150 -0.029 0.081 0.443 28 G N -3.922 104.765 108.800 -0.189 0.000 2.901 28 G HA2 -0.215 3.570 3.960 -0.290 0.000 0.194 28 G HA3 -0.215 3.600 3.960 -0.242 0.000 0.194 28 G C -0.581 173.824 174.900 -0.825 0.000 1.020 28 G CA -0.445 44.441 45.100 -0.358 0.000 0.787 28 G HN 0.151 8.324 8.290 -0.172 0.013 0.477 29 N N -0.504 117.887 118.700 -0.515 0.000 2.344 29 N HA -0.176 4.304 4.740 -0.433 0.000 0.236 29 N C -1.090 174.081 175.510 -0.565 0.000 1.279 29 N CA 0.860 53.633 53.050 -0.462 0.000 0.882 29 N CB 0.427 38.791 38.487 -0.204 0.000 1.110 29 N HN -0.499 7.694 8.380 -0.311 0.000 0.436 30 Y N -0.142 120.190 120.300 0.053 0.000 2.856 30 Y HA -0.042 4.570 4.550 0.103 0.000 0.252 30 Y C 1.291 177.235 175.900 0.072 0.000 1.145 30 Y CA 1.702 59.855 58.100 0.087 0.000 1.204 30 Y CB 1.372 39.909 38.460 0.129 0.000 1.403 30 Y HN -0.463 7.906 8.280 -0.071 -0.132 0.462 31 E N 0.825 121.142 120.200 0.196 0.000 2.038 31 E HA -0.363 4.063 4.350 0.126 0.000 0.195 31 E C 1.825 178.453 176.600 0.046 0.000 1.000 31 E CA 3.825 60.291 56.400 0.110 0.000 0.803 31 E CB -0.696 29.049 29.700 0.075 0.000 0.750 31 E HN 0.448 8.922 8.360 0.189 0.000 0.448 32 E N -3.003 117.201 120.200 0.006 0.000 2.152 32 E HA -0.220 4.101 4.350 -0.049 0.000 0.192 32 E C 1.241 177.792 176.600 -0.082 0.000 0.983 32 E CA 2.944 59.317 56.400 -0.045 0.000 0.818 32 E CB -1.090 28.574 29.700 -0.060 0.000 0.758 32 E HN 0.475 8.839 8.360 0.006 0.000 0.467 33 A N -0.128 122.657 122.820 -0.058 0.000 1.968 33 A HA -0.163 3.973 4.320 -0.306 0.000 0.217 33 A C 1.638 179.192 177.584 -0.049 0.000 1.169 33 A CA 2.015 53.959 52.037 -0.155 0.000 0.638 33 A CB -0.799 18.169 19.000 -0.053 0.000 0.812 33 A HN -0.298 7.749 8.150 -0.007 0.099 0.446 34 L N -0.545 120.766 121.223 0.146 0.000 2.027 34 L HA -0.374 4.233 4.340 0.445 0.000 0.206 34 L C 1.671 178.593 176.870 0.087 0.000 1.074 34 L CA 3.207 58.182 54.840 0.226 0.000 0.745 34 L CB -0.279 41.879 42.059 0.166 0.000 0.898 34 L HN 0.330 8.447 8.230 0.130 0.191 0.433 35 Q N -2.497 117.272 119.800 -0.052 0.000 2.119 35 Q HA -0.311 3.893 4.340 -0.227 0.000 0.201 35 Q C 2.908 178.681 176.000 -0.378 0.000 0.972 35 Q CA 3.221 58.877 55.803 -0.246 0.000 0.847 35 Q CB -0.158 28.423 28.738 -0.263 0.000 0.903 35 Q HN -0.566 7.684 8.270 -0.034 0.000 0.433 36 L N -0.966 120.115 121.223 -0.236 0.000 2.141 36 L HA -0.252 3.996 4.340 -0.152 0.000 0.209 36 L C 2.593 179.401 176.870 -0.103 0.000 1.094 36 L CA 3.040 57.764 54.840 -0.194 0.000 0.763 36 L CB -0.304 41.608 42.059 -0.246 0.000 0.908 36 L HN -0.417 7.697 8.230 -0.193 0.000 0.437 37 Y N -0.644 119.628 120.300 -0.048 0.000 2.114 37 Y HA -0.488 4.020 4.550 -0.070 0.000 0.284 37 Y C 2.497 178.435 175.900 0.064 0.000 1.143 37 Y CA 3.701 61.797 58.100 -0.006 0.000 1.135 37 Y CB -0.821 37.664 38.460 0.042 0.000 0.980 37 Y HN -0.051 8.091 8.280 -0.049 0.108 0.499 38 Q N -2.213 117.732 119.800 0.241 0.000 2.084 38 Q HA -0.490 3.988 4.340 0.230 0.000 0.202 38 Q C 2.428 178.610 176.000 0.303 0.000 0.978 38 Q CA 3.575 59.515 55.803 0.229 0.000 0.844 38 Q CB -0.123 28.723 28.738 0.180 0.000 0.898 38 Q HN -0.439 7.949 8.270 0.197 0.000 0.426 39 H N -0.020 119.129 119.070 0.131 0.000 2.321 39 H HA -0.316 4.330 4.556 0.149 0.000 0.300 39 H C 2.244 177.692 175.328 0.201 0.000 1.087 39 H CA 2.360 58.496 56.048 0.146 0.000 1.319 39 H CB 0.238 30.059 29.762 0.098 0.000 1.379 39 H HN -0.404 7.983 8.280 0.178 0.000 0.501 40 A N -0.922 122.046 122.820 0.246 0.000 1.883 40 A HA -0.287 4.064 4.320 0.051 0.000 0.217 40 A C 1.981 179.724 177.584 0.265 0.000 1.186 40 A CA 3.151 55.269 52.037 0.134 0.000 0.624 40 A CB -0.378 18.618 19.000 -0.006 0.000 0.822 40 A HN 0.352 8.504 8.150 0.198 0.117 0.444 41 V N -2.021 118.096 119.914 0.339 0.000 2.490 41 V HA -0.541 3.964 4.120 0.643 0.000 0.250 41 V C 2.059 178.368 176.094 0.359 0.000 1.061 41 V CA 4.183 66.742 62.300 0.431 0.000 1.064 41 V CB -0.741 31.289 31.823 0.346 0.000 0.670 41 V HN -0.016 8.350 8.190 0.293 0.000 0.461 42 Q N -0.359 119.608 119.800 0.279 0.000 2.124 42 Q HA -0.373 4.071 4.340 0.174 0.000 0.202 42 Q C 2.927 179.013 176.000 0.143 0.000 0.977 42 Q CA 3.699 59.610 55.803 0.181 0.000 0.850 42 Q CB -0.201 28.598 28.738 0.102 0.000 0.901 42 Q HN -0.134 8.195 8.270 0.288 0.113 0.429 43 Y N -0.872 119.471 120.300 0.070 0.000 2.314 43 Y HA -0.293 4.247 4.550 -0.018 0.000 0.293 43 Y C 2.382 178.331 175.900 0.081 0.000 1.129 43 Y CA 3.714 61.810 58.100 -0.007 0.000 1.201 43 Y CB -0.090 38.279 38.460 -0.152 0.000 0.999 43 Y HN -0.582 7.832 8.280 0.392 0.101 0.541 44 F N -0.338 119.764 119.950 0.252 0.000 2.075 44 F HA -0.365 4.274 4.527 0.187 0.000 0.297 44 F C 1.991 177.894 175.800 0.172 0.000 1.113 44 F CA 4.148 62.265 58.000 0.195 0.000 1.218 44 F CB -0.202 38.907 39.000 0.183 0.000 0.984 44 F HN -0.584 7.833 8.300 0.378 0.111 0.472 45 L N -2.676 118.772 121.223 0.374 0.000 2.217 45 L HA -0.366 4.106 4.340 0.219 0.000 0.211 45 L C 1.408 178.413 176.870 0.225 0.000 1.107 45 L CA 2.281 57.268 54.840 0.244 0.000 0.783 45 L CB -0.423 41.747 42.059 0.185 0.000 0.919 45 L HN -0.220 8.242 8.230 0.386 0.000 0.442 46 H N 0.388 119.533 119.070 0.126 0.000 2.290 46 H HA -0.353 4.272 4.556 0.116 0.000 0.298 46 H C 2.318 177.737 175.328 0.151 0.000 1.087 46 H CA 4.676 60.768 56.048 0.073 0.000 1.291 46 H CB 0.273 29.962 29.762 -0.122 0.000 1.369 46 H HN -0.368 7.988 8.280 0.303 0.106 0.492 47 V N -4.627 115.477 119.914 0.317 0.000 2.427 47 V HA -0.385 3.899 4.120 0.272 0.000 0.248 47 V C 1.113 177.334 176.094 0.212 0.000 1.051 47 V CA 3.705 66.160 62.300 0.258 0.000 1.048 47 V CB -0.366 31.588 31.823 0.218 0.000 0.666 47 V HN -0.398 7.990 8.190 0.329 0.000 0.456 48 V N -0.271 119.764 119.914 0.201 0.000 2.407 48 V HA -0.270 4.096 4.120 0.130 -0.168 0.248 48 V C 2.660 178.809 176.094 0.092 0.000 1.055 48 V CA 2.903 65.288 62.300 0.143 0.000 1.049 48 V CB -0.586 31.319 31.823 0.137 0.000 0.662 48 V HN -0.530 7.713 8.190 0.235 0.087 0.455 49 K N 0.004 120.467 120.400 0.106 0.000 2.155 49 K HA -0.222 4.055 4.320 -0.072 0.000 0.203 49 K C 1.094 177.586 176.600 -0.181 0.000 1.052 49 K CA 2.569 58.842 56.287 -0.023 0.000 0.948 49 K CB 0.214 32.724 32.500 0.017 0.000 0.728 49 K HN -0.147 8.094 8.250 0.159 0.104 0.448 50 Y N -4.178 116.080 120.300 -0.069 0.000 2.720 50 Y HA 0.115 4.637 4.550 -0.045 0.000 0.268 50 Y C -0.968 174.932 175.900 0.000 0.000 1.142 50 Y CA -1.232 56.839 58.100 -0.049 0.000 1.193 50 Y CB 0.216 38.626 38.460 -0.084 0.000 1.176 50 Y HN -0.752 7.612 8.280 0.342 0.121 0.542 51 E N 0.237 120.508 120.200 0.119 0.000 2.595 51 E HA 0.045 4.442 4.350 0.078 0.000 0.377 51 E C -1.779 174.866 176.600 0.075 0.000 1.055 51 E CA 0.954 57.413 56.400 0.097 0.000 0.722 51 E CB 1.307 31.080 29.700 0.122 0.000 1.481 51 E HN -0.795 7.453 8.360 0.085 0.162 0.392 52 A N 2.851 125.697 122.820 0.043 0.000 2.316 52 A HA 0.355 4.705 4.320 0.050 0.000 0.324 52 A C -0.461 177.141 177.584 0.030 0.000 1.375 52 A CA -0.263 51.795 52.037 0.035 0.000 0.882 52 A CB -0.298 18.711 19.000 0.014 0.000 1.152 52 A HN 0.170 8.338 8.150 0.030 0.000 0.512 53 Q N 2.761 122.583 119.800 0.038 0.000 2.013 53 Q HA -0.164 4.192 4.340 0.027 0.000 0.195 53 Q C 0.064 176.078 176.000 0.024 0.000 0.974 53 Q CA 0.771 56.593 55.803 0.031 0.000 0.826 53 Q CB 0.445 29.205 28.738 0.037 0.000 0.895 53 Q HN 0.683 8.981 8.270 0.048 0.000 0.448 54 G N -3.264 105.551 108.800 0.025 0.000 3.086 54 G HA2 0.175 4.144 3.960 0.014 0.000 0.282 54 G HA3 0.175 4.146 3.960 0.018 0.000 0.282 54 G C -1.889 173.021 174.900 0.017 0.000 1.343 54 G CA -0.506 44.605 45.100 0.018 0.000 0.895 54 G HN -0.733 7.577 8.290 0.032 0.000 0.557 55 D N -1.556 118.851 120.400 0.012 0.000 2.240 55 D HA -0.037 4.608 4.640 0.008 0.000 0.206 55 D C 1.936 178.241 176.300 0.008 0.000 0.963 55 D CA 1.931 55.936 54.000 0.008 0.000 0.863 55 D CB 0.377 41.179 40.800 0.003 0.000 0.973 55 D HN -0.068 8.308 8.370 0.010 0.000 0.501 56 K N -0.476 119.930 120.400 0.010 0.000 2.057 56 K HA -0.214 4.107 4.320 0.003 0.000 0.207 56 K C 2.210 178.819 176.600 0.015 0.000 1.049 56 K CA 2.659 58.951 56.287 0.010 0.000 0.931 56 K CB -0.527 31.980 32.500 0.012 0.000 0.714 56 K HN 0.207 8.464 8.250 0.011 0.000 0.440 57 A N -1.232 121.605 122.820 0.027 0.000 1.873 57 A HA -0.150 4.199 4.320 0.047 0.000 0.215 57 A C 1.935 179.541 177.584 0.037 0.000 1.186 57 A CA 3.001 55.064 52.037 0.044 0.000 0.616 57 A CB -0.725 18.311 19.000 0.060 0.000 0.823 57 A HN 0.161 8.318 8.150 0.027 0.009 0.442 58 K N -2.483 117.935 120.400 0.030 0.000 2.148 58 K HA -0.352 3.991 4.320 0.039 0.000 0.204 58 K C 2.685 179.282 176.600 -0.005 0.000 1.050 58 K CA 3.268 59.569 56.287 0.023 0.000 0.942 58 K CB -0.334 32.179 32.500 0.021 0.000 0.724 58 K HN -0.566 7.702 8.250 0.029 0.000 0.446 59 Q N -1.082 118.712 119.800 -0.010 0.000 2.167 59 Q HA -0.215 4.109 4.340 -0.027 0.000 0.202 59 Q C 2.599 178.571 176.000 -0.047 0.000 0.970 59 Q CA 2.922 58.710 55.803 -0.025 0.000 0.855 59 Q CB -0.357 28.370 28.738 -0.018 0.000 0.911 59 Q HN 0.348 8.494 8.270 -0.001 0.124 0.438 60 S N 0.715 116.388 115.700 -0.046 0.000 2.345 60 S HA -0.224 4.201 4.470 -0.074 0.000 0.219 60 S C 1.954 176.457 174.600 -0.163 0.000 1.031 60 S CA 3.963 62.118 58.200 -0.075 0.000 0.984 60 S CB -0.132 63.048 63.200 -0.034 0.000 0.874 60 S HN -0.543 7.635 8.310 -0.023 0.118 0.451 61 I N -0.725 119.736 120.570 -0.183 0.000 2.264 61 I HA -0.467 3.227 4.170 -0.793 0.000 0.248 61 I C 1.500 177.457 176.117 -0.267 0.000 1.111 61 I CA 3.265 64.331 61.300 -0.391 0.000 1.382 61 I CB -0.678 37.222 38.000 -0.165 0.000 1.060 61 I HN -0.382 7.776 8.210 -0.086 0.000 0.418 62 R N -0.247 120.178 120.500 -0.125 0.000 2.070 62 R HA -0.403 3.906 4.340 -0.051 0.000 0.233 62 R C 2.376 178.614 176.300 -0.102 0.000 1.137 62 R CA 3.675 59.728 56.100 -0.078 0.000 0.945 62 R CB -0.402 29.873 30.300 -0.043 0.000 0.845 62 R HN -0.141 8.063 8.270 -0.091 0.011 0.430 63 A N -1.769 120.981 122.820 -0.116 0.000 1.978 63 A HA -0.233 4.025 4.320 -0.103 0.000 0.220 63 A C 1.891 179.361 177.584 -0.190 0.000 1.170 63 A CA 3.022 54.983 52.037 -0.127 0.000 0.636 63 A CB -0.678 18.256 19.000 -0.110 0.000 0.810 63 A HN -0.413 7.673 8.150 -0.106 0.000 0.448 64 K N -1.871 118.381 120.400 -0.247 0.000 2.167 64 K HA -0.127 3.914 4.320 -0.465 0.000 0.203 64 K C 2.040 178.491 176.600 -0.249 0.000 1.052 64 K CA 3.020 59.091 56.287 -0.360 0.000 0.956 64 K CB -0.123 32.164 32.500 -0.356 0.000 0.735 64 K HN -0.173 7.832 8.250 -0.241 0.100 0.451 65 C N -1.027 118.200 119.300 -0.121 0.000 2.435 65 C HA -0.277 4.304 4.460 0.203 0.000 0.279 65 C C 1.631 176.632 174.990 0.019 0.000 1.321 65 C CA 4.745 63.789 59.018 0.043 0.000 1.752 65 C CB -0.656 27.109 27.740 0.041 0.000 1.959 65 C HN 0.467 8.371 8.230 -0.175 0.221 0.500 66 T N 2.503 117.021 114.554 -0.061 0.000 2.770 66 T HA -0.312 4.021 4.350 -0.029 0.000 0.263 66 T C 1.685 176.323 174.700 -0.104 0.000 1.039 66 T CA 4.966 67.028 62.100 -0.064 0.000 1.142 66 T CB -0.410 68.415 68.868 -0.071 0.000 0.868 66 T HN -0.270 7.893 8.240 -0.095 0.020 0.435 67 E N 2.972 123.056 120.200 -0.194 0.000 2.058 67 E HA -0.304 3.938 4.350 -0.181 0.000 0.194 67 E C 2.608 179.068 176.600 -0.234 0.000 0.997 67 E CA 3.397 59.644 56.400 -0.254 0.000 0.801 67 E CB -0.154 29.313 29.700 -0.390 0.000 0.746 67 E HN -0.694 7.532 8.360 -0.224 0.000 0.450 68 Y N -2.106 118.134 120.300 -0.100 0.000 2.200 68 Y HA -0.249 4.072 4.550 -0.381 0.000 0.290 68 Y C 2.430 178.158 175.900 -0.287 0.000 1.137 68 Y CA 2.454 60.436 58.100 -0.198 0.000 1.163 68 Y CB -0.285 38.229 38.460 0.091 0.000 0.988 68 Y HN -0.361 7.731 8.280 -0.313 0.000 0.518 69 L N -0.946 120.300 121.223 0.039 0.000 2.083 69 L HA -0.519 3.844 4.340 0.038 0.000 0.209 69 L C 1.871 178.707 176.870 -0.058 0.000 1.083 69 L CA 3.267 58.113 54.840 0.010 0.000 0.752 69 L CB -0.693 41.391 42.059 0.041 0.000 0.899 69 L HN -0.161 8.011 8.230 0.075 0.103 0.433 70 D N -0.712 119.638 120.400 -0.084 0.000 2.097 70 D HA -0.269 4.336 4.640 -0.059 0.000 0.195 70 D C 2.811 179.039 176.300 -0.119 0.000 0.989 70 D CA 3.748 57.696 54.000 -0.088 0.000 0.827 70 D CB -0.556 40.190 40.800 -0.090 0.000 0.966 70 D HN 0.179 8.384 8.370 -0.084 0.114 0.456 71 R N -0.759 119.619 120.500 -0.204 0.000 2.081 71 R HA -0.306 3.942 4.340 -0.153 0.000 0.235 71 R C 2.186 178.372 176.300 -0.191 0.000 1.131 71 R CA 3.170 59.126 56.100 -0.241 0.000 0.960 71 R CB -0.153 29.896 30.300 -0.418 0.000 0.856 71 R HN -0.600 7.529 8.270 -0.235 0.000 0.436 72 A N -0.195 122.493 122.820 -0.221 0.000 1.883 72 A HA -0.345 4.010 4.320 0.059 0.000 0.217 72 A C 1.655 179.244 177.584 0.008 0.000 1.186 72 A CA 3.394 55.412 52.037 -0.032 0.000 0.624 72 A CB -0.808 18.210 19.000 0.030 0.000 0.822 72 A HN -0.270 7.616 8.150 -0.314 0.076 0.444 73 E N -2.193 117.999 120.200 -0.013 0.000 2.150 73 E HA -0.306 4.056 4.350 0.020 0.000 0.193 73 E C 2.339 178.940 176.600 0.001 0.000 0.985 73 E CA 2.725 59.127 56.400 0.003 0.000 0.814 73 E CB -0.024 29.675 29.700 -0.003 0.000 0.752 73 E HN -0.326 8.012 8.360 -0.037 0.000 0.466 74 K N 0.265 120.651 120.400 -0.022 0.000 2.031 74 K HA -0.219 4.096 4.320 -0.008 0.000 0.205 74 K C 2.341 178.941 176.600 0.000 0.000 1.049 74 K CA 3.189 59.462 56.287 -0.024 0.000 0.939 74 K CB -0.002 32.459 32.500 -0.066 0.000 0.717 74 K HN -0.351 7.762 8.250 -0.045 0.111 0.438 75 L N -0.927 120.289 121.223 -0.011 0.000 2.046 75 L HA -0.434 3.881 4.340 -0.042 0.000 0.208 75 L C 2.131 179.062 176.870 0.101 0.000 1.077 75 L CA 3.291 58.143 54.840 0.020 0.000 0.747 75 L CB -0.382 41.710 42.059 0.056 0.000 0.896 75 L HN 0.517 8.623 8.230 -0.024 0.110 0.432 76 K N -1.384 119.061 120.400 0.075 0.000 2.097 76 K HA -0.371 3.993 4.320 0.074 0.000 0.206 76 K C 2.670 179.300 176.600 0.050 0.000 1.049 76 K CA 3.222 59.548 56.287 0.065 0.000 0.933 76 K CB -0.473 32.059 32.500 0.053 0.000 0.717 76 K HN -0.220 8.066 8.250 0.060 0.000 0.442 77 E N -0.936 119.295 120.200 0.052 0.000 2.033 77 E HA -0.264 4.099 4.350 0.021 0.000 0.189 77 E C 1.989 178.617 176.600 0.047 0.000 0.979 77 E CA 3.127 59.550 56.400 0.040 0.000 0.802 77 E CB 0.160 29.882 29.700 0.037 0.000 0.763 77 E HN -0.679 7.607 8.360 0.052 0.106 0.449 78 Y N 0.921 121.184 120.300 -0.061 0.000 2.274 78 Y HA -0.314 4.200 4.550 -0.059 0.000 0.290 78 Y C 1.516 177.373 175.900 -0.072 0.000 1.145 78 Y CA 3.005 61.058 58.100 -0.078 0.000 1.203 78 Y CB -0.052 38.333 38.460 -0.126 0.000 0.984 78 Y HN -0.077 8.312 8.280 0.182 0.000 0.533 79 L N -1.557 119.623 121.223 -0.072 0.000 2.093 79 L HA -0.320 3.824 4.340 -0.327 0.000 0.208 79 L C 1.841 178.621 176.870 -0.150 0.000 1.085 79 L CA 2.226 56.980 54.840 -0.144 0.000 0.755 79 L CB 0.231 42.318 42.059 0.047 0.000 0.904 79 L HN 0.228 8.402 8.230 0.120 0.128 0.435 80 K N -2.855 117.494 120.400 -0.086 0.000 2.211 80 K HA -0.097 4.187 4.320 -0.060 0.000 0.201 80 K C 0.480 177.027 176.600 -0.088 0.000 1.052 80 K CA 0.790 57.038 56.287 -0.065 0.000 0.973 80 K CB 0.631 33.116 32.500 -0.026 0.000 0.766 80 K HN -0.638 7.493 8.250 -0.048 0.091 0.466 81 N N 0.000 118.636 118.700 -0.107 0.000 1.763 81 N HA 0.000 4.698 4.740 -0.069 0.000 0.220 81 N CA 0.000 52.991 53.050 -0.098 0.000 0.885 81 N CB 0.000 38.454 38.487 -0.055 0.000 1.341 81 N HN 0.000 8.205 8.380 -0.104 0.112 0.667