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 1z5f_1_A DATA FIRST_RESID 2 DATA SEQUENCE DWETFQKKHL TDTKKVKcDV EMAKALFDcK KTNTFIYALP GRVKALcKNI DATA SEQUENCE RDNTDVLSRD AFLLPQcDRI KLPcHYKLSS STNTIcITcV NQLPIHFAGV DATA SEQUENCE GScP 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 2 D HA 0.000 4.725 4.640 0.142 0.000 0.175 2 D C 0.000 176.471 176.300 0.286 0.000 2.045 2 D CA 0.000 54.107 54.000 0.179 0.000 0.868 2 D CB 0.000 40.870 40.800 0.116 0.000 0.688 3 W N 5.079 126.425 121.300 0.077 0.000 2.313 3 W HA -0.223 4.702 4.660 0.149 -0.176 0.293 3 W C 0.512 177.138 176.519 0.178 0.000 1.216 3 W CA 2.917 60.334 57.345 0.120 0.000 1.223 3 W CB 0.560 30.049 29.460 0.048 0.000 1.138 3 W HN 0.564 8.947 8.180 0.338 0.000 0.535 4 E N -2.321 117.781 120.200 -0.163 0.000 1.996 4 E HA -0.322 3.641 4.350 -0.645 0.000 0.197 4 E C 1.958 178.423 176.600 -0.224 0.000 1.002 4 E CA 2.936 59.129 56.400 -0.345 0.000 0.840 4 E CB -0.950 28.663 29.700 -0.145 0.000 0.786 4 E HN -0.071 8.289 8.360 0.045 0.027 0.469 5 T N 1.571 116.091 114.554 -0.055 0.000 2.653 5 T HA -0.296 4.009 4.350 -0.075 0.000 0.268 5 T C 1.539 176.269 174.700 0.050 0.000 1.035 5 T CA 3.025 65.113 62.100 -0.020 0.000 1.154 5 T CB -0.522 68.357 68.868 0.019 0.000 0.862 5 T HN -0.351 7.878 8.240 -0.018 0.000 0.441 6 F N -0.121 119.868 119.950 0.066 0.000 2.271 6 F HA -0.283 4.481 4.527 0.395 0.000 0.302 6 F C 0.380 176.271 175.800 0.152 0.000 1.063 6 F CA 3.290 61.440 58.000 0.249 0.000 1.362 6 F CB 0.016 39.232 39.000 0.360 0.000 1.060 6 F HN 0.081 8.589 8.300 0.348 0.000 0.521 7 Q N -3.166 116.585 119.800 -0.082 0.000 2.376 7 Q HA -0.056 4.244 4.340 -0.067 0.000 0.206 7 Q C 0.406 176.304 176.000 -0.170 0.000 0.921 7 Q CA 1.295 56.886 55.803 -0.354 0.000 0.911 7 Q CB 0.717 28.705 28.738 -1.250 0.000 1.032 7 Q HN 0.287 8.255 8.270 -0.165 0.203 0.510 8 K N -2.077 118.241 120.400 -0.136 0.000 2.121 8 K HA -0.059 4.222 4.320 -0.066 0.000 0.203 8 K C 1.649 178.246 176.600 -0.004 0.000 1.041 8 K CA 1.739 57.982 56.287 -0.073 0.000 0.969 8 K CB 0.684 33.132 32.500 -0.087 0.000 0.799 8 K HN -0.003 7.964 8.250 -0.138 0.199 0.456 9 K N -3.869 116.501 120.400 -0.050 0.000 2.099 9 K HA -0.144 4.292 4.320 0.194 0.000 0.203 9 K C 1.621 178.173 176.600 -0.081 0.000 1.047 9 K CA 2.213 58.490 56.287 -0.017 0.000 0.963 9 K CB 0.098 32.456 32.500 -0.237 0.000 0.759 9 K HN -0.067 8.127 8.250 -0.092 0.000 0.451 10 H N -2.289 116.664 119.070 -0.194 0.000 2.546 10 H HA 0.037 4.370 4.556 -0.372 0.000 0.277 10 H C -0.912 174.373 175.328 -0.071 0.000 1.004 10 H CA 2.439 58.272 56.048 -0.358 0.000 1.231 10 H CB 0.661 29.814 29.762 -1.014 0.000 1.382 10 H HN -0.555 7.558 8.280 -0.277 0.000 0.580 11 L N -4.665 116.640 121.223 0.136 0.000 2.333 11 L HA 0.460 5.180 4.340 0.256 -0.226 0.263 11 L C -1.431 175.536 176.870 0.162 0.000 1.014 11 L CA -0.787 54.172 54.840 0.198 0.000 0.820 11 L CB 3.753 45.928 42.059 0.192 0.000 1.352 11 L HN -0.589 7.630 8.230 0.070 0.052 0.421 12 T N -1.480 113.159 114.554 0.142 0.000 2.626 12 T HA 0.280 4.637 4.350 0.013 0.000 0.279 12 T C -1.497 173.262 174.700 0.099 0.000 0.983 12 T CA -2.400 59.725 62.100 0.043 0.000 1.059 12 T CB 1.546 70.340 68.868 -0.122 0.000 1.396 12 T HN -0.213 8.141 8.240 0.190 0.000 0.519 13 D N -0.541 119.908 120.400 0.082 0.000 2.571 13 D HA 0.449 5.186 4.640 0.161 0.000 0.239 13 D C -0.948 175.496 176.300 0.240 0.000 1.267 13 D CA -0.083 54.004 54.000 0.146 0.000 0.823 13 D CB 0.522 41.364 40.800 0.070 0.000 1.056 13 D HN 0.226 8.602 8.370 0.009 0.000 0.494 14 T N -2.641 112.045 114.554 0.219 0.000 2.886 14 T HA 0.142 4.482 4.350 -0.018 0.000 0.330 14 T C -0.857 173.677 174.700 -0.276 0.000 1.488 14 T CA -1.638 60.445 62.100 -0.027 0.000 1.054 14 T CB 1.794 70.617 68.868 -0.075 0.000 1.348 14 T HN -0.954 7.348 8.240 0.196 0.056 0.489 15 K N 1.044 121.064 120.400 -0.633 0.000 2.288 15 K HA -0.229 3.864 4.320 -0.379 0.000 0.201 15 K C -0.498 175.964 176.600 -0.231 0.000 1.048 15 K CA 1.413 57.415 56.287 -0.474 0.000 0.956 15 K CB 0.226 32.416 32.500 -0.517 0.000 0.746 15 K HN 0.341 8.159 8.250 -0.720 0.000 0.461 16 K N -2.061 118.214 120.400 -0.209 0.000 2.901 16 K HA 0.134 4.374 4.320 -0.133 0.000 0.199 16 K C -0.564 175.936 176.600 -0.167 0.000 1.140 16 K CA -1.061 55.135 56.287 -0.151 0.000 1.030 16 K CB -1.219 31.210 32.500 -0.118 0.000 1.437 16 K HN -0.897 7.177 8.250 -0.232 0.037 0.552 17 V N -3.547 116.231 119.914 -0.227 0.000 3.524 17 V HA -0.211 3.765 4.120 -0.239 0.000 0.303 17 V C 0.579 176.529 176.094 -0.240 0.000 1.130 17 V CA 0.471 62.595 62.300 -0.295 0.000 1.225 17 V CB 0.459 31.940 31.823 -0.570 0.000 1.056 17 V HN -0.566 7.483 8.190 -0.235 0.000 0.495 18 K N -1.152 119.111 120.400 -0.229 0.000 2.765 18 K HA 0.336 4.578 4.320 -0.129 0.000 0.246 18 K C 0.168 176.646 176.600 -0.203 0.000 1.254 18 K CA -1.322 54.867 56.287 -0.163 0.000 1.219 18 K CB -2.362 30.072 32.500 -0.110 0.000 1.747 18 K HN -0.151 8.104 8.250 -0.250 -0.156 0.372 19 c N 2.161 120.612 118.600 -0.249 0.000 2.381 19 c HA -0.474 3.862 4.570 -0.389 0.000 0.273 19 c C 1.482 175.366 174.090 -0.342 0.000 1.160 19 c CA 3.744 59.874 56.329 -0.331 0.000 1.817 19 c CB -1.593 40.761 42.510 -0.260 0.000 2.123 19 c HN 0.083 8.115 8.230 -0.233 0.058 0.464 20 D N -1.405 118.927 120.400 -0.114 0.000 2.149 20 D HA -0.306 4.506 4.640 0.287 0.000 0.194 20 D C 1.596 177.891 176.300 -0.008 0.000 1.001 20 D CA 3.440 57.475 54.000 0.058 0.000 0.849 20 D CB -0.117 40.734 40.800 0.084 0.000 0.939 20 D HN 0.008 8.311 8.370 -0.088 0.015 0.449 21 V N -2.599 117.273 119.914 -0.070 0.000 3.263 21 V HA -0.065 4.052 4.120 -0.006 0.000 0.248 21 V C 1.781 177.822 176.094 -0.089 0.000 1.145 21 V CA 1.339 63.610 62.300 -0.048 0.000 1.107 21 V CB -0.274 31.529 31.823 -0.033 0.000 0.797 21 V HN 0.321 8.334 8.190 -0.095 0.120 0.467 22 E N 0.192 120.282 120.200 -0.182 0.000 2.463 22 E HA -0.253 4.044 4.350 -0.088 0.000 0.201 22 E C 1.165 177.584 176.600 -0.302 0.000 1.045 22 E CA 2.815 59.093 56.400 -0.204 0.000 0.872 22 E CB -0.247 29.219 29.700 -0.389 0.000 0.797 22 E HN 0.116 8.157 8.360 -0.212 0.191 0.538 23 M N -3.506 115.884 119.600 -0.351 0.000 2.429 23 M HA 0.091 4.206 4.480 -0.608 0.000 0.230 23 M C 0.326 176.601 176.300 -0.042 0.000 1.469 23 M CA 2.088 57.133 55.300 -0.424 0.000 1.097 23 M CB 1.720 33.820 32.600 -0.833 0.000 1.490 23 M HN -0.392 7.625 8.290 -0.290 0.098 0.556 24 A N -1.598 121.216 122.820 -0.010 0.000 2.235 24 A HA -0.048 4.442 4.320 0.130 -0.092 0.208 24 A C 0.253 177.887 177.584 0.083 0.000 1.172 24 A CA 0.709 52.803 52.037 0.096 0.000 0.786 24 A CB -0.547 18.528 19.000 0.126 0.000 0.804 24 A HN -0.470 7.629 8.150 -0.086 0.000 0.479 25 K N -1.524 118.926 120.400 0.085 0.000 2.764 25 K HA -0.193 4.159 4.320 0.053 0.000 0.324 25 K C 0.163 176.811 176.600 0.078 0.000 1.041 25 K CA 1.508 57.842 56.287 0.080 0.000 1.188 25 K CB -0.028 32.529 32.500 0.096 0.000 1.312 25 K HN -0.306 7.903 8.250 0.075 0.086 0.525 26 A N -1.764 121.093 122.820 0.061 0.000 2.066 26 A HA 0.210 4.550 4.320 0.033 0.000 0.198 26 A C 1.068 178.644 177.584 -0.014 0.000 1.405 26 A CA 1.020 53.072 52.037 0.025 0.000 0.973 26 A CB -0.481 18.521 19.000 0.004 0.000 1.026 26 A HN 0.277 8.464 8.150 0.062 0.000 0.474 27 L N -4.661 116.529 121.223 -0.055 0.000 2.552 27 L HA -0.089 4.140 4.340 -0.186 0.000 0.227 27 L C -0.047 176.579 176.870 -0.407 0.000 1.146 27 L CA 1.760 56.460 54.840 -0.233 0.000 0.858 27 L CB -0.330 41.541 42.059 -0.315 0.000 0.969 27 L HN -0.389 7.835 8.230 -0.009 0.000 0.451 28 F N -2.215 117.710 119.950 -0.041 0.000 2.537 28 F HA 0.096 4.588 4.527 -0.059 0.000 0.275 28 F C -0.352 175.436 175.800 -0.021 0.000 0.947 28 F CA 0.988 58.960 58.000 -0.047 0.000 1.238 28 F CB 1.934 40.897 39.000 -0.063 0.000 1.071 28 F HN -0.923 7.382 8.300 0.120 0.067 0.749 29 D N -2.669 117.848 120.400 0.196 0.000 2.995 29 D HA -0.341 4.357 4.640 0.098 0.000 0.219 29 D C -1.274 175.110 176.300 0.140 0.000 1.090 29 D CA 0.887 54.960 54.000 0.122 0.000 0.816 29 D CB -1.315 39.532 40.800 0.079 0.000 1.091 29 D HN -0.430 8.070 8.370 0.217 0.000 0.440 30 c N -1.651 117.049 118.600 0.167 0.000 3.165 30 c HA -0.402 4.296 4.570 0.264 0.030 0.279 30 c C -1.137 173.083 174.090 0.217 0.000 1.188 30 c CA -0.074 56.388 56.329 0.221 0.000 2.448 30 c CB -2.392 40.236 42.510 0.197 0.000 1.516 30 c HN 0.492 8.722 8.230 0.169 0.102 0.491 31 K N 2.510 123.020 120.400 0.183 0.000 3.073 31 K HA -0.126 4.273 4.320 0.132 0.000 0.232 31 K C 0.958 177.693 176.600 0.225 0.000 1.135 31 K CA 0.478 56.858 56.287 0.155 0.000 1.428 31 K CB 0.480 33.043 32.500 0.106 0.000 1.921 31 K HN -0.109 8.208 8.250 0.111 0.000 0.546 32 K N -5.363 115.138 120.400 0.169 0.000 2.658 32 K HA 0.129 4.611 4.320 0.270 0.000 0.202 32 K C -0.964 175.728 176.600 0.154 0.000 1.563 32 K CA 0.859 57.259 56.287 0.187 0.000 1.129 32 K CB 2.570 35.117 32.500 0.078 0.000 1.507 32 K HN 0.023 8.326 8.250 0.089 0.000 0.581 33 T N -0.950 113.623 114.554 0.031 0.000 2.900 33 T HA 0.350 4.855 4.350 -0.009 -0.160 0.295 33 T C -1.355 173.229 174.700 -0.194 0.000 1.044 33 T CA -2.135 59.936 62.100 -0.047 0.000 0.995 33 T CB 1.315 70.158 68.868 -0.042 0.000 1.072 33 T HN -0.459 7.789 8.240 0.014 0.000 0.473 34 N N 5.186 123.717 118.700 -0.282 0.000 2.504 34 N HA 0.253 4.652 4.740 -0.569 0.000 0.268 34 N C -2.493 172.591 175.510 -0.710 0.000 1.184 34 N CA 0.074 52.777 53.050 -0.578 0.000 0.875 34 N CB 3.743 41.815 38.487 -0.693 0.000 1.630 34 N HN 0.186 8.451 8.380 -0.192 0.000 0.486 35 T N 3.076 116.945 114.554 -1.142 0.000 2.903 35 T HA 0.618 4.789 4.350 -0.514 -0.130 0.299 35 T C -1.782 172.126 174.700 -1.320 0.000 1.093 35 T CA -0.546 61.006 62.100 -0.914 0.000 1.002 35 T CB 2.135 70.690 68.868 -0.522 0.000 1.127 35 T HN -0.036 7.491 8.240 -1.187 0.000 0.488 36 F N 0.571 120.454 119.950 -0.110 0.000 2.789 36 F HA 0.570 5.126 4.527 -0.063 -0.067 0.319 36 F C -1.572 174.279 175.800 0.085 0.000 1.168 36 F CA -1.750 56.227 58.000 -0.039 0.000 0.934 36 F CB 3.637 42.615 39.000 -0.038 0.000 1.375 36 F HN -0.069 8.323 8.300 0.154 0.000 0.480 37 I N -2.022 118.767 120.570 0.366 0.000 2.465 37 I HA 0.197 4.586 4.170 0.366 0.000 0.291 37 I C -2.341 173.985 176.117 0.349 0.000 1.014 37 I CA -0.837 60.673 61.300 0.351 0.000 1.093 37 I CB 3.276 41.470 38.000 0.324 0.000 1.267 37 I HN 0.440 8.777 8.210 0.353 0.085 0.431 38 Y N 9.855 130.292 120.300 0.229 0.000 2.595 38 Y HA 0.053 4.685 4.550 0.137 0.000 0.347 38 Y C -2.714 173.314 175.900 0.214 0.000 1.025 38 Y CA -0.967 57.237 58.100 0.173 0.000 1.295 38 Y CB -0.238 38.295 38.460 0.122 0.000 1.147 38 Y HN -0.334 8.221 8.280 0.458 0.000 0.515 39 A N 5.744 128.433 122.820 -0.217 0.000 2.612 39 A HA 0.110 4.238 4.320 -0.320 0.000 0.293 39 A C -2.430 175.084 177.584 -0.118 0.000 1.075 39 A CA -0.770 51.170 52.037 -0.161 0.000 0.680 39 A CB 2.624 21.714 19.000 0.149 0.000 1.279 39 A HN -0.506 7.593 8.150 -0.085 0.000 0.411 40 L N -2.003 119.173 121.223 -0.078 0.000 2.350 40 L HA 0.556 4.892 4.340 -0.007 0.000 0.275 40 L C -0.811 176.120 176.870 0.102 0.000 1.099 40 L CA -2.008 52.831 54.840 -0.001 0.000 0.808 40 L CB -0.390 41.658 42.059 -0.018 0.000 1.149 40 L HN -0.044 8.139 8.230 -0.078 0.000 0.442 41 P HA -0.293 4.427 4.420 0.500 0.000 0.216 41 P C 1.529 178.927 177.300 0.164 0.000 1.167 41 P CA 2.980 66.257 63.100 0.296 0.000 0.914 41 P CB -0.477 31.393 31.700 0.283 0.000 0.793 42 G N -2.924 105.938 108.800 0.102 0.000 2.491 42 G HA2 -0.267 3.716 3.960 0.039 0.000 0.218 42 G HA3 -0.267 3.718 3.960 0.041 0.000 0.218 42 G C 1.468 176.376 174.900 0.013 0.000 1.180 42 G CA 1.916 47.044 45.100 0.046 0.000 0.774 42 G HN 0.188 8.540 8.290 0.102 0.000 0.562 43 R N 0.960 121.478 120.500 0.029 0.000 2.152 43 R HA -0.202 4.151 4.340 0.021 0.000 0.232 43 R C 2.286 178.592 176.300 0.011 0.000 1.117 43 R CA 2.471 58.590 56.100 0.032 0.000 0.981 43 R CB -0.275 30.061 30.300 0.060 0.000 0.870 43 R HN -0.556 7.740 8.270 0.042 0.000 0.451 44 V N -0.478 119.432 119.914 -0.007 0.000 2.273 44 V HA -0.358 3.720 4.120 -0.070 0.000 0.242 44 V C 1.578 177.483 176.094 -0.315 0.000 1.035 44 V CA 3.873 66.106 62.300 -0.112 0.000 1.013 44 V CB 0.079 31.883 31.823 -0.031 0.000 0.652 44 V HN -0.234 7.840 8.190 0.039 0.139 0.452 45 K N -2.177 117.978 120.400 -0.408 0.000 2.283 45 K HA -0.291 3.631 4.320 -0.665 0.000 0.202 45 K C 1.796 178.248 176.600 -0.246 0.000 1.048 45 K CA 2.850 58.852 56.287 -0.476 0.000 0.948 45 K CB -0.454 31.801 32.500 -0.407 0.000 0.742 45 K HN 0.062 8.141 8.250 -0.284 0.000 0.458 46 A N -0.626 122.104 122.820 -0.150 0.000 1.930 46 A HA -0.104 4.164 4.320 -0.085 0.000 0.215 46 A C 2.329 179.862 177.584 -0.087 0.000 1.176 46 A CA 2.401 54.385 52.037 -0.089 0.000 0.632 46 A CB -0.599 18.376 19.000 -0.042 0.000 0.819 46 A HN 0.032 7.969 8.150 -0.131 0.134 0.445 47 L N -5.303 115.866 121.223 -0.091 0.000 2.633 47 L HA -0.183 4.132 4.340 -0.043 0.000 0.235 47 L C -0.288 176.512 176.870 -0.117 0.000 1.163 47 L CA 1.222 56.017 54.840 -0.076 0.000 0.859 47 L CB -0.671 41.352 42.059 -0.061 0.000 0.973 47 L HN -0.578 7.504 8.230 -0.099 0.088 0.451 48 c N -4.152 114.355 118.600 -0.155 0.000 3.188 48 c HA 0.163 4.644 4.570 -0.149 0.000 0.315 48 c C -0.470 173.542 174.090 -0.130 0.000 1.285 48 c CA -1.084 55.146 56.329 -0.166 0.000 1.729 48 c CB 0.631 42.997 42.510 -0.240 0.000 2.257 48 c HN -0.603 7.311 8.230 -0.169 0.214 0.645 49 K N 1.908 122.240 120.400 -0.114 0.000 2.380 49 K HA -0.226 4.041 4.320 -0.089 0.000 0.267 49 K C -0.174 176.386 176.600 -0.067 0.000 0.990 49 K CA 1.863 58.099 56.287 -0.085 0.000 0.946 49 K CB 0.169 32.627 32.500 -0.070 0.000 0.937 49 K HN -0.608 7.449 8.250 -0.119 0.121 0.491 50 N N -2.350 116.316 118.700 -0.056 0.000 2.967 50 N HA -0.224 4.492 4.740 -0.040 0.000 0.218 50 N C -0.640 174.840 175.510 -0.050 0.000 0.870 50 N CA 1.855 54.877 53.050 -0.046 0.000 1.030 50 N CB 0.023 38.487 38.487 -0.039 0.000 1.027 50 N HN 0.284 8.631 8.380 -0.055 0.000 0.603 51 I N -0.937 119.596 120.570 -0.063 0.000 3.211 51 I HA -0.021 4.114 4.170 -0.058 0.000 0.297 51 I C 0.621 176.701 176.117 -0.061 0.000 1.095 51 I CA -0.802 60.458 61.300 -0.066 0.000 1.239 51 I CB 0.699 38.649 38.000 -0.085 0.000 1.455 51 I HN -0.550 7.497 8.210 -0.072 0.119 0.630 52 R N 0.588 121.052 120.500 -0.060 0.000 2.601 52 R HA 0.072 4.383 4.340 -0.049 0.000 0.220 52 R C -0.688 175.575 176.300 -0.063 0.000 1.329 52 R CA -1.242 54.825 56.100 -0.054 0.000 1.043 52 R CB 0.675 30.947 30.300 -0.047 0.000 1.807 52 R HN 0.042 8.276 8.270 -0.061 0.000 0.537 53 D N -0.831 119.535 120.400 -0.057 0.000 2.002 53 D HA -0.213 4.416 4.640 -0.065 -0.028 0.260 53 D C -0.908 175.345 176.300 -0.077 0.000 1.159 53 D CA 0.281 54.243 54.000 -0.063 0.000 0.961 53 D CB 0.308 41.076 40.800 -0.053 0.000 1.222 53 D HN -0.038 8.303 8.370 -0.049 0.000 0.500 54 N N 0.115 118.766 118.700 -0.081 0.000 2.429 54 N HA -0.127 4.746 4.740 -0.118 -0.203 0.271 54 N C -0.424 175.037 175.510 -0.082 0.000 1.272 54 N CA 0.996 53.987 53.050 -0.099 0.000 0.921 54 N CB -0.083 38.340 38.487 -0.107 0.000 1.128 54 N HN 0.152 8.488 8.380 -0.074 0.000 0.481 55 T N 3.842 118.345 114.554 -0.086 0.000 2.843 55 T HA 0.227 4.542 4.350 -0.057 0.000 0.302 55 T C -2.155 172.501 174.700 -0.072 0.000 1.232 55 T CA -1.230 60.829 62.100 -0.068 0.000 1.009 55 T CB 3.092 71.922 68.868 -0.062 0.000 1.254 55 T HN 0.081 8.260 8.240 -0.101 0.000 0.504 56 D N 3.502 123.867 120.400 -0.058 0.000 2.316 56 D HA 0.140 4.739 4.640 -0.069 0.000 0.245 56 D C -0.092 176.165 176.300 -0.071 0.000 1.171 56 D CA 0.414 54.377 54.000 -0.062 0.000 0.856 56 D CB 0.283 41.056 40.800 -0.044 0.000 1.090 56 D HN 0.134 8.474 8.370 -0.049 0.000 0.476 57 V N -0.183 119.675 119.914 -0.092 0.000 3.234 57 V HA 0.429 4.505 4.120 -0.074 0.000 0.317 57 V C -2.408 173.623 176.094 -0.105 0.000 1.147 57 V CA -1.996 60.248 62.300 -0.093 0.000 1.037 57 V CB 2.021 33.779 31.823 -0.108 0.000 1.148 57 V HN 0.721 8.847 8.190 -0.107 0.000 0.455 58 L N -1.262 119.905 121.223 -0.093 0.000 2.545 58 L HA 0.511 4.961 4.340 -0.134 -0.191 0.258 58 L C -1.501 175.331 176.870 -0.062 0.000 0.942 58 L CA -0.988 53.797 54.840 -0.092 0.000 0.855 58 L CB 3.878 45.902 42.059 -0.059 0.000 1.374 58 L HN -0.131 8.052 8.230 -0.078 0.000 0.411 59 S N 3.815 119.476 115.700 -0.065 0.000 2.559 59 S HA -0.015 4.478 4.470 0.038 0.000 0.282 59 S C 0.354 175.017 174.600 0.105 0.000 1.336 59 S CA 0.333 58.567 58.200 0.057 0.000 1.037 59 S CB 1.012 64.328 63.200 0.194 0.000 0.853 59 S HN -0.229 8.012 8.310 -0.114 0.000 0.523 60 R N 3.317 123.904 120.500 0.145 0.000 2.334 60 R HA 0.089 4.461 4.340 0.055 0.000 0.220 60 R C -0.924 175.426 176.300 0.082 0.000 0.917 60 R CA 0.653 56.804 56.100 0.085 0.000 1.073 60 R CB -0.231 30.108 30.300 0.065 0.000 1.056 60 R HN 0.388 8.787 8.270 0.215 0.000 0.506 61 D N -2.874 117.599 120.400 0.123 0.000 2.174 61 D HA 0.071 4.743 4.640 0.054 0.000 0.077 61 D C -2.511 173.853 176.300 0.106 0.000 1.426 61 D CA 0.246 54.290 54.000 0.074 0.000 1.224 61 D CB 3.126 43.936 40.800 0.016 0.000 2.672 61 D HN -0.064 8.352 8.370 0.205 0.076 0.195 62 A N -1.877 120.992 122.820 0.081 0.000 2.593 62 A HA 0.366 4.915 4.320 0.214 -0.101 0.290 62 A C -1.869 175.761 177.584 0.075 0.000 1.126 62 A CA -0.901 51.213 52.037 0.129 0.000 0.695 62 A CB 2.879 21.907 19.000 0.047 0.000 1.290 62 A HN -0.326 7.809 8.150 -0.024 0.000 0.414 63 F N -1.832 118.160 119.950 0.070 0.000 2.588 63 F HA 0.164 4.748 4.527 0.095 0.000 0.314 63 F C -1.262 174.614 175.800 0.125 0.000 1.134 63 F CA -0.411 57.648 58.000 0.098 0.000 0.961 63 F CB 4.745 43.805 39.000 0.101 0.000 1.239 63 F HN -0.271 8.236 8.300 0.294 -0.031 0.448 64 L N 5.538 126.910 121.223 0.250 0.000 2.385 64 L HA 0.271 4.942 4.340 0.173 -0.227 0.281 64 L C -1.385 175.662 176.870 0.295 0.000 1.106 64 L CA -0.216 54.758 54.840 0.223 0.000 0.856 64 L CB 0.490 42.655 42.059 0.176 0.000 1.186 64 L HN 0.490 8.825 8.230 0.174 0.000 0.453 65 L N 3.829 125.203 121.223 0.251 0.000 2.362 65 L HA 0.683 5.215 4.340 0.320 0.000 0.275 65 L C -2.383 174.609 176.870 0.203 0.000 0.998 65 L CA -3.847 51.155 54.840 0.271 0.000 0.820 65 L CB 0.653 42.885 42.059 0.287 0.000 1.270 65 L HN -0.022 8.335 8.230 0.210 0.000 0.415 66 P HA 0.142 4.611 4.420 0.082 0.000 0.277 66 P C -1.713 175.754 177.300 0.278 0.000 1.240 66 P CA -0.496 62.694 63.100 0.151 0.000 0.798 66 P CB 1.023 32.732 31.700 0.015 0.000 0.979 67 Q N -0.136 119.773 119.800 0.182 0.000 2.284 67 Q HA 0.428 5.021 4.340 0.209 -0.128 0.269 67 Q C -1.361 174.704 176.000 0.108 0.000 1.026 67 Q CA -1.011 54.886 55.803 0.156 0.000 0.831 67 Q CB 4.138 32.912 28.738 0.060 0.000 1.322 67 Q HN -0.209 8.123 8.270 0.102 0.000 0.419 68 c N 5.741 124.394 118.600 0.089 0.000 2.350 68 c HA 0.734 5.518 4.570 0.031 -0.195 0.348 68 c C -0.859 173.253 174.090 0.037 0.000 1.260 68 c CA -1.442 54.900 56.329 0.021 0.000 1.966 68 c CB 0.998 43.433 42.510 -0.125 0.000 2.380 68 c HN 0.730 8.887 8.230 0.071 0.116 0.535 69 D N 2.697 123.152 120.400 0.092 0.000 2.575 69 D HA 0.232 4.913 4.640 0.067 0.000 0.250 69 D C -1.793 174.566 176.300 0.098 0.000 1.279 69 D CA -0.248 53.800 54.000 0.080 0.000 0.925 69 D CB 3.510 44.334 40.800 0.040 0.000 1.261 69 D HN 0.041 8.557 8.370 0.104 -0.083 0.567 70 R N 7.671 128.232 120.500 0.101 0.000 2.207 70 R HA 0.226 4.630 4.340 -0.088 -0.117 0.334 70 R C -1.668 174.622 176.300 -0.017 0.000 1.013 70 R CA -0.018 56.071 56.100 -0.018 0.000 0.858 70 R CB 0.256 30.512 30.300 -0.074 0.000 1.094 70 R HN 0.300 8.642 8.270 0.120 0.000 0.457 71 I N 4.036 124.593 120.570 -0.021 0.000 4.526 71 I HA 0.155 4.320 4.170 -0.008 0.000 0.330 71 I C -1.001 175.108 176.117 -0.015 0.000 1.323 71 I CA 0.007 61.302 61.300 -0.009 0.000 1.218 71 I CB 1.107 39.110 38.000 0.004 0.000 1.233 71 I HN 0.426 8.621 8.210 -0.025 0.000 0.430 72 K N -0.400 119.988 120.400 -0.020 0.000 2.469 72 K HA 0.294 4.600 4.320 -0.023 0.000 0.268 72 K C -1.510 175.067 176.600 -0.039 0.000 1.027 72 K CA -1.244 55.030 56.287 -0.021 0.000 0.893 72 K CB 2.010 34.507 32.500 -0.005 0.000 1.460 72 K HN -0.413 7.822 8.250 -0.026 0.000 0.449 73 L N -4.072 117.122 121.223 -0.047 0.000 0.608 73 L HA -0.350 3.953 4.340 -0.063 0.000 0.356 73 L C -1.294 175.534 176.870 -0.070 0.000 1.037 73 L CA 0.035 54.837 54.840 -0.064 0.000 1.223 73 L CB -1.264 40.745 42.059 -0.083 0.000 0.050 73 L HN 0.159 8.364 8.230 -0.042 0.000 0.097 74 P HA 0.045 4.431 4.420 -0.057 0.000 0.216 74 P C -0.951 176.287 177.300 -0.103 0.000 1.151 74 P CA 1.378 64.439 63.100 -0.065 0.000 0.863 74 P CB 0.707 32.383 31.700 -0.039 0.000 0.790 75 c N 0.489 119.022 118.600 -0.111 0.000 3.276 75 c HA 0.286 4.714 4.570 -0.236 0.000 0.226 75 c C -1.371 172.534 174.090 -0.308 0.000 1.502 75 c CA -1.390 54.836 56.329 -0.171 0.000 1.488 75 c CB -1.465 41.043 42.510 -0.003 0.000 2.014 75 c HN -0.499 7.686 8.230 -0.075 0.000 0.492 76 H N 3.269 121.903 119.070 -0.727 0.000 2.895 76 H HA 0.226 4.518 4.556 -0.441 0.000 0.373 76 H C -2.702 172.042 175.328 -0.975 0.000 1.174 76 H CA -0.832 54.828 56.048 -0.647 0.000 1.144 76 H CB 4.063 33.669 29.762 -0.260 0.000 1.793 76 H HN 0.096 8.056 8.280 -0.532 0.000 0.551 77 Y N -1.426 118.568 120.300 -0.510 0.000 2.609 77 Y HA 0.259 4.863 4.550 -0.146 -0.142 0.342 77 Y C -1.433 174.277 175.900 -0.317 0.000 1.058 77 Y CA -1.616 56.315 58.100 -0.282 0.000 1.055 77 Y CB 3.391 41.731 38.460 -0.199 0.000 1.292 77 Y HN 0.180 7.906 8.280 -0.924 0.000 0.476 78 K N 0.493 120.902 120.400 0.015 0.000 2.156 78 K HA 0.301 4.603 4.320 -0.030 0.000 0.250 78 K C -1.425 175.177 176.600 0.004 0.000 0.955 78 K CA -1.944 54.341 56.287 -0.004 0.000 0.855 78 K CB 3.197 35.709 32.500 0.021 0.000 1.101 78 K HN 0.305 8.546 8.250 0.073 0.052 0.434 79 L N 3.334 124.552 121.223 -0.007 0.000 2.265 79 L HA 0.231 4.563 4.340 -0.013 0.000 0.288 79 L C -0.731 176.141 176.870 0.003 0.000 1.058 79 L CA -0.441 54.392 54.840 -0.012 0.000 0.809 79 L CB 1.043 43.084 42.059 -0.031 0.000 1.179 79 L HN 0.286 8.512 8.230 -0.006 0.000 0.429 80 S N 6.039 121.747 115.700 0.015 0.000 2.614 80 S HA 0.320 4.799 4.470 0.015 0.000 0.275 80 S C -2.192 172.430 174.600 0.036 0.000 1.161 80 S CA -0.489 57.725 58.200 0.022 0.000 0.969 80 S CB 1.827 65.043 63.200 0.027 0.000 1.059 80 S HN 0.268 8.591 8.310 0.022 0.000 0.482 81 S N 4.510 120.230 115.700 0.033 0.000 2.595 81 S HA 0.819 5.470 4.470 0.075 -0.136 0.281 81 S C -1.388 173.244 174.600 0.053 0.000 1.117 81 S CA -1.570 56.662 58.200 0.052 0.000 0.873 81 S CB 2.712 65.933 63.200 0.035 0.000 1.108 81 S HN -0.002 8.321 8.310 0.022 0.000 0.477 82 S N -0.979 114.767 115.700 0.077 0.000 2.587 82 S HA 0.375 4.877 4.470 0.054 0.000 0.269 82 S C -1.934 172.725 174.600 0.098 0.000 1.154 82 S CA -0.318 57.926 58.200 0.072 0.000 0.824 82 S CB 1.949 65.189 63.200 0.066 0.000 1.118 82 S HN -0.039 8.331 8.310 0.101 0.000 0.462 83 T N -0.070 114.533 114.554 0.083 0.000 2.756 83 T HA 0.402 4.971 4.350 0.135 -0.138 0.290 83 T C -0.827 173.934 174.700 0.101 0.000 0.985 83 T CA -1.589 60.569 62.100 0.096 0.000 0.955 83 T CB 0.523 69.422 68.868 0.052 0.000 0.930 83 T HN 0.148 8.425 8.240 0.063 0.000 0.451 84 N N 3.933 122.720 118.700 0.146 0.000 2.745 84 N HA 0.151 4.952 4.740 0.102 0.000 0.256 84 N C -1.496 174.119 175.510 0.174 0.000 1.268 84 N CA -0.852 52.275 53.050 0.129 0.000 0.887 84 N CB 3.014 41.565 38.487 0.106 0.000 1.575 84 N HN -0.180 8.363 8.380 0.197 -0.045 0.496 85 T N -1.251 113.386 114.554 0.138 0.000 2.903 85 T HA -0.003 4.486 4.350 0.231 0.000 0.314 85 T C -0.756 173.978 174.700 0.057 0.000 1.078 85 T CA 0.729 62.909 62.100 0.133 0.000 1.114 85 T CB 0.478 69.395 68.868 0.082 0.000 0.987 85 T HN 0.207 8.509 8.240 0.104 0.000 0.548 86 I N -3.886 116.665 120.570 -0.032 0.000 2.619 86 I HA 0.626 4.938 4.170 -0.105 -0.205 0.292 86 I C -1.476 174.490 176.117 -0.250 0.000 1.100 86 I CA -2.024 59.180 61.300 -0.159 0.000 1.043 86 I CB 3.766 41.628 38.000 -0.231 0.000 1.239 86 I HN -0.118 8.067 8.210 -0.041 0.000 0.420 87 c N 6.674 125.120 118.600 -0.257 0.000 2.452 87 c HA 0.580 5.201 4.570 -0.183 -0.161 0.379 87 c C -0.505 173.386 174.090 -0.332 0.000 1.275 87 c CA 0.131 56.324 56.329 -0.226 0.000 2.056 87 c CB -0.940 41.487 42.510 -0.138 0.000 2.506 87 c HN 0.365 8.458 8.230 -0.228 0.000 0.560 88 I N 3.489 123.906 120.570 -0.256 0.000 3.006 88 I HA 0.439 4.607 4.170 -0.237 -0.140 0.306 88 I C -2.897 173.126 176.117 -0.157 0.000 1.250 88 I CA -1.087 60.069 61.300 -0.240 0.000 0.996 88 I CB 4.273 42.109 38.000 -0.273 0.000 1.261 88 I HN 0.654 8.743 8.210 -0.202 0.000 0.442 89 T N 6.983 121.467 114.554 -0.116 0.000 2.829 89 T HA 0.629 5.116 4.350 -0.110 -0.203 0.282 89 T C -1.752 172.837 174.700 -0.184 0.000 0.990 89 T CA 0.075 62.108 62.100 -0.112 0.000 1.028 89 T CB 1.244 70.082 68.868 -0.049 0.000 0.951 89 T HN -0.285 7.800 8.240 -0.082 0.105 0.460 90 c N 6.601 125.097 118.600 -0.173 0.000 2.707 90 c HA 0.613 5.153 4.570 -0.233 -0.110 0.313 90 c C -1.232 172.764 174.090 -0.156 0.000 1.209 90 c CA -1.849 54.364 56.329 -0.193 0.000 1.635 90 c CB 2.451 44.847 42.510 -0.191 0.000 2.206 90 c HN 0.012 8.156 8.230 -0.143 0.000 0.485 91 V N 2.245 122.069 119.914 -0.150 0.000 4.635 91 V HA 0.387 4.653 4.120 -0.110 -0.213 0.272 91 V C 0.591 176.625 176.094 -0.100 0.000 1.265 91 V CA -1.564 60.667 62.300 -0.115 0.000 0.747 91 V CB 1.502 33.265 31.823 -0.101 0.000 1.246 91 V HN -0.004 8.087 8.190 -0.165 0.000 0.404 92 N N -3.002 115.650 118.700 -0.080 0.000 2.184 92 N HA -0.333 4.380 4.740 -0.065 -0.012 0.190 92 N C -0.858 174.602 175.510 -0.082 0.000 1.011 92 N CA 2.739 55.748 53.050 -0.069 0.000 0.867 92 N CB 0.303 38.758 38.487 -0.054 0.000 0.993 92 N HN 0.316 8.653 8.380 -0.073 0.000 0.433 93 Q N -8.807 110.932 119.800 -0.102 0.000 2.429 93 Q HA 0.009 4.412 4.340 -0.135 -0.144 0.201 93 Q C -2.433 173.458 176.000 -0.181 0.000 0.599 93 Q CA -0.468 55.258 55.803 -0.129 0.000 1.049 93 Q CB 0.160 28.837 28.738 -0.101 0.000 1.424 93 Q HN -0.517 7.670 8.270 -0.101 0.023 0.334 94 L N 0.291 121.397 121.223 -0.195 0.000 2.528 94 L HA 0.480 4.569 4.340 -0.417 0.000 0.267 94 L C -2.977 173.738 176.870 -0.259 0.000 0.961 94 L CA -2.453 52.231 54.840 -0.260 0.000 0.866 94 L CB 3.891 45.883 42.059 -0.111 0.000 1.248 94 L HN -0.756 7.374 8.230 -0.167 0.000 0.404 95 P HA 0.246 4.456 4.420 -0.350 0.000 0.282 95 P C -1.153 175.882 177.300 -0.442 0.000 1.262 95 P CA -0.051 62.826 63.100 -0.372 0.000 0.773 95 P CB 0.273 31.766 31.700 -0.345 0.000 0.879 96 I N -5.993 114.162 120.570 -0.691 0.000 4.765 96 I HA 0.311 3.997 4.170 -0.806 0.000 0.349 96 I C -1.664 173.949 176.117 -0.840 0.000 1.278 96 I CA -0.108 60.745 61.300 -0.746 0.000 1.331 96 I CB 2.095 40.001 38.000 -0.157 0.000 1.570 96 I HN -0.321 7.552 8.210 -0.561 0.000 0.538 97 H N 0.924 119.470 119.070 -0.872 0.000 2.572 97 H HA 0.334 4.928 4.556 0.064 0.000 0.359 97 H C -2.045 173.281 175.328 -0.004 0.000 1.134 97 H CA -1.628 54.284 56.048 -0.227 0.000 1.187 97 H CB 4.386 34.080 29.762 -0.114 0.000 1.597 97 H HN -0.694 7.210 8.280 -0.627 0.000 0.524 98 F N 6.091 126.116 119.950 0.126 0.000 2.325 98 F HA 0.085 4.697 4.527 0.141 0.000 0.369 98 F C -1.373 174.399 175.800 -0.047 0.000 1.095 98 F CA -1.356 56.663 58.000 0.033 0.000 1.082 98 F CB 0.549 39.351 39.000 -0.329 0.000 1.289 98 F HN 0.382 8.830 8.300 0.247 0.000 0.462 99 A N 8.999 131.714 122.820 -0.174 0.000 1.829 99 A HA -0.231 4.090 4.320 0.002 0.000 0.216 99 A C -0.634 176.985 177.584 0.057 0.000 1.207 99 A CA 1.527 53.525 52.037 -0.065 0.000 0.622 99 A CB 0.286 19.209 19.000 -0.127 0.000 0.846 99 A HN 0.344 8.299 8.150 -0.325 0.000 0.447 100 G N -5.026 103.743 108.800 -0.052 0.000 2.561 100 G HA2 0.104 4.348 3.960 0.475 0.000 0.310 100 G HA3 0.104 4.141 3.960 0.129 0.000 0.310 100 G C -2.865 172.139 174.900 0.173 0.000 1.292 100 G CA -0.221 45.003 45.100 0.208 0.000 0.811 100 G HN -0.704 7.403 8.290 -0.306 0.000 0.482 101 V N 0.846 120.889 119.914 0.215 0.000 2.863 101 V HA -0.061 4.183 4.120 0.207 0.000 0.307 101 V C 0.423 176.564 176.094 0.078 0.000 1.061 101 V CA -0.299 62.104 62.300 0.173 0.000 1.024 101 V CB 1.335 33.260 31.823 0.170 0.000 1.049 101 V HN 0.124 8.430 8.190 0.194 0.000 0.471 102 G N 1.537 110.380 108.800 0.071 0.000 2.749 102 G HA2 -0.270 3.768 3.960 0.059 0.000 0.242 102 G HA3 -0.270 3.719 3.960 0.048 0.000 0.242 102 G C -1.203 173.707 174.900 0.016 0.000 1.364 102 G CA -0.556 44.573 45.100 0.049 0.000 0.888 102 G HN -0.505 7.843 8.290 0.097 0.000 0.566 103 S N -1.023 114.686 115.700 0.015 0.000 2.598 103 S HA -0.196 4.266 4.470 -0.012 0.000 0.256 103 S C 0.283 174.875 174.600 -0.012 0.000 1.350 103 S CA 0.437 58.636 58.200 -0.003 0.000 0.984 103 S CB 0.907 64.110 63.200 0.005 0.000 0.930 103 S HN 0.107 8.432 8.310 0.024 0.000 0.577 104 c N 2.026 120.613 118.600 -0.022 0.000 2.692 104 c HA -0.035 4.515 4.570 -0.032 0.000 0.409 104 c C -0.694 173.393 174.090 -0.005 0.000 1.284 104 c CA -0.081 56.235 56.329 -0.022 0.000 1.909 104 c CB -1.384 41.111 42.510 -0.024 0.000 2.713 104 c HN 0.200 8.415 8.230 -0.024 0.000 0.649 105 P HA 0.000 4.429 4.420 0.014 0.000 0.216 105 P CA 0.000 63.105 63.100 0.009 0.000 0.800 105 P CB 0.000 31.706 31.700 0.011 0.000 0.726