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 2w9p_1_F DATA FIRST_RESID 4 DATA SEQUENCE GIVNVPNPNN TKFQELARFA IQDYNKKQNA HLEFVENLNV KEQVVAGIMY DATA SEQUENCE YITLAATDDA GKKKIYKAKI WVKEWEDFKK VVEFKLV 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 4 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 174.929 174.900 0.049 0.000 0.946 4 G CA 0.000 45.127 45.100 0.045 0.000 0.502 5 I N 2.230 122.837 120.570 0.062 0.000 2.474 5 I HA 0.646 4.815 4.170 -0.000 0.000 0.287 5 I C -0.297 175.832 176.117 0.020 0.000 1.048 5 I CA -0.935 60.406 61.300 0.067 0.000 1.383 5 I CB 0.897 38.961 38.000 0.107 0.000 1.412 5 I HN -0.098 8.112 8.210 0.000 0.000 0.531 6 V N 5.145 125.052 119.914 -0.011 0.000 2.525 6 V HA 0.244 4.364 4.120 -0.000 0.000 0.299 6 V C 0.085 176.144 176.094 -0.057 0.000 1.034 6 V CA -0.800 61.481 62.300 -0.031 0.000 0.863 6 V CB 1.900 33.700 31.823 -0.038 0.000 0.999 6 V HN 0.861 9.051 8.190 0.000 0.000 0.423 7 N N 3.720 122.394 118.700 -0.043 0.000 2.475 7 N HA 0.260 5.000 4.740 -0.000 0.000 0.267 7 N C -0.547 174.910 175.510 -0.089 0.000 1.169 7 N CA -0.188 52.826 53.050 -0.059 0.000 0.947 7 N CB 1.221 39.687 38.487 -0.034 0.000 1.061 7 N HN 0.430 8.810 8.380 0.000 0.000 0.466 8 V N 6.631 126.452 119.914 -0.155 0.000 2.488 8 V HA 0.192 4.312 4.120 -0.000 0.000 0.277 8 V C -1.036 174.981 176.094 -0.129 0.000 1.046 8 V CA -0.981 61.193 62.300 -0.209 0.000 0.986 8 V CB 1.306 32.832 31.823 -0.494 0.000 0.989 8 V HN 0.849 9.039 8.190 0.000 0.000 0.475 9 P HA 0.008 4.428 4.420 0.000 0.000 0.230 9 P C 0.169 177.480 177.300 0.019 0.000 1.168 9 P CA 0.428 63.520 63.100 -0.012 0.000 0.793 9 P CB 0.203 31.908 31.700 0.008 0.000 0.851 10 N N -0.120 118.611 118.700 0.051 0.000 2.886 10 N HA 0.179 4.919 4.740 -0.000 0.000 0.285 10 N C -1.859 173.790 175.510 0.233 0.000 1.706 10 N CA -1.984 51.151 53.050 0.140 0.000 0.904 10 N CB 0.246 38.844 38.487 0.185 0.000 1.224 10 N HN 0.030 8.410 8.380 0.000 0.000 0.488 11 P HA -0.126 4.294 4.420 0.000 0.000 0.225 11 P C -0.279 177.232 177.300 0.352 0.000 1.148 11 P CA 0.910 64.072 63.100 0.102 0.000 0.779 11 P CB 0.170 31.889 31.700 0.031 0.000 0.780 12 N N -0.278 118.606 118.700 0.307 0.000 2.376 12 N HA 0.121 4.861 4.740 -0.000 0.000 0.249 12 N C 0.034 175.676 175.510 0.221 0.000 1.140 12 N CA -0.340 52.876 53.050 0.278 0.000 0.870 12 N CB -0.236 38.368 38.487 0.195 0.000 1.124 12 N HN 0.186 8.566 8.380 0.000 0.000 0.505 13 N N -0.216 118.652 118.700 0.280 0.000 2.453 13 N HA -0.006 4.734 4.740 -0.000 0.000 0.253 13 N C 0.993 176.410 175.510 -0.156 0.000 1.252 13 N CA 0.127 53.171 53.050 -0.010 0.000 0.917 13 N CB 0.831 39.187 38.487 -0.218 0.000 1.117 13 N HN 0.075 8.455 8.380 0.000 0.000 0.442 14 T N 1.223 115.685 114.554 -0.152 0.000 2.680 14 T HA -0.250 4.100 4.350 -0.000 0.000 0.268 14 T C 1.810 176.368 174.700 -0.237 0.000 1.033 14 T CA 1.512 63.524 62.100 -0.147 0.000 1.152 14 T CB -0.151 68.644 68.868 -0.122 0.000 0.859 14 T HN 0.480 8.720 8.240 0.000 0.000 0.452 15 K N 0.852 121.005 120.400 -0.412 0.000 2.026 15 K HA 0.001 4.321 4.320 -0.000 0.000 0.208 15 K C 1.829 178.220 176.600 -0.348 0.000 1.048 15 K CA 1.533 57.551 56.287 -0.449 0.000 0.929 15 K CB -0.735 31.417 32.500 -0.580 0.000 0.713 15 K HN 0.528 8.778 8.250 0.000 0.000 0.439 16 F N 0.357 120.301 119.950 -0.010 0.000 2.186 16 F HA -0.080 4.447 4.527 -0.000 0.000 0.299 16 F C 2.673 178.435 175.800 -0.063 0.000 1.090 16 F CA 0.894 58.902 58.000 0.013 0.000 1.307 16 F CB -0.309 38.750 39.000 0.098 0.000 1.019 16 F HN 0.165 8.465 8.300 0.000 0.000 0.489 17 Q N 0.613 120.444 119.800 0.052 0.000 2.084 17 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 17 Q C 2.094 177.927 176.000 -0.278 0.000 0.978 17 Q CA 1.514 57.258 55.803 -0.098 0.000 0.844 17 Q CB 0.057 28.802 28.738 0.013 0.000 0.898 17 Q HN 0.283 8.553 8.270 0.000 0.000 0.426 18 E N 0.172 120.251 120.200 -0.202 0.000 2.153 18 E HA -0.167 4.182 4.350 -0.000 0.000 0.194 18 E C 1.953 178.438 176.600 -0.193 0.000 0.988 18 E CA 0.608 56.887 56.400 -0.201 0.000 0.811 18 E CB -0.115 29.473 29.700 -0.186 0.000 0.746 18 E HN 0.289 8.649 8.360 0.000 0.000 0.466 19 L N 0.912 122.024 121.223 -0.185 0.000 2.056 19 L HA -0.035 4.304 4.340 -0.000 0.000 0.207 19 L C 2.374 179.183 176.870 -0.100 0.000 1.078 19 L CA 1.638 56.390 54.840 -0.147 0.000 0.749 19 L CB -1.411 40.549 42.059 -0.165 0.000 0.901 19 L HN 0.049 8.279 8.230 0.000 0.000 0.433 20 A N -0.523 122.179 122.820 -0.196 0.000 1.877 20 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 20 A C 2.437 179.750 177.584 -0.452 0.000 1.186 20 A CA 1.548 53.413 52.037 -0.286 0.000 0.620 20 A CB -0.468 18.305 19.000 -0.378 0.000 0.822 20 A HN 0.359 8.509 8.150 0.000 0.000 0.443 21 R N -1.930 118.178 120.500 -0.653 0.000 2.127 21 R HA -0.135 4.205 4.340 -0.000 0.000 0.238 21 R C 1.966 178.139 176.300 -0.212 0.000 1.134 21 R CA 1.587 57.418 56.100 -0.447 0.000 0.975 21 R CB -0.494 29.597 30.300 -0.347 0.000 0.865 21 R HN 0.630 8.900 8.270 0.000 0.000 0.447 22 F N 1.344 121.114 119.950 -0.300 0.000 2.186 22 F HA -0.071 4.456 4.527 -0.000 0.000 0.299 22 F C 2.209 177.843 175.800 -0.277 0.000 1.090 22 F CA 1.060 58.910 58.000 -0.250 0.000 1.307 22 F CB -0.243 38.612 39.000 -0.242 0.000 1.019 22 F HN -0.037 8.263 8.300 0.000 0.000 0.489 23 A N 1.361 123.968 122.820 -0.354 0.000 1.845 23 A HA -0.146 4.173 4.320 -0.000 0.000 0.215 23 A C 2.210 179.328 177.584 -0.777 0.000 1.195 23 A CA 1.817 53.478 52.037 -0.628 0.000 0.616 23 A CB -1.156 17.476 19.000 -0.612 0.000 0.832 23 A HN 0.367 8.517 8.150 0.000 0.000 0.443 24 I N -0.009 120.197 120.570 -0.606 0.000 2.113 24 I HA -0.303 3.866 4.170 -0.000 0.000 0.242 24 I C 2.717 178.714 176.117 -0.201 0.000 1.057 24 I CA 1.975 63.073 61.300 -0.336 0.000 1.314 24 I CB -1.365 36.582 38.000 -0.089 0.000 1.022 24 I HN 0.446 8.656 8.210 0.000 0.000 0.408 25 Q N 0.613 120.266 119.800 -0.245 0.000 2.050 25 Q HA -0.250 4.090 4.340 -0.000 0.000 0.202 25 Q C 1.922 177.767 176.000 -0.257 0.000 0.980 25 Q CA 2.220 57.898 55.803 -0.208 0.000 0.840 25 Q CB -0.414 28.198 28.738 -0.210 0.000 0.898 25 Q HN 0.541 8.811 8.270 0.000 0.000 0.424 26 D N -0.963 119.166 120.400 -0.453 0.000 2.116 26 D HA -0.221 4.418 4.640 -0.000 0.000 0.193 26 D C 1.849 178.054 176.300 -0.159 0.000 0.998 26 D CA 1.445 55.210 54.000 -0.391 0.000 0.836 26 D CB -0.296 40.137 40.800 -0.612 0.000 0.951 26 D HN 0.297 8.667 8.370 0.000 0.000 0.449 27 Y N 1.324 121.487 120.300 -0.228 0.000 2.030 27 Y HA -0.291 4.259 4.550 -0.001 0.000 0.274 27 Y C 2.026 177.923 175.900 -0.004 0.000 1.153 27 Y CA 2.456 60.548 58.100 -0.012 0.000 1.115 27 Y CB -0.917 37.658 38.460 0.192 0.000 0.969 27 Y HN 0.062 8.342 8.280 0.000 0.000 0.488 28 N N -0.276 118.499 118.700 0.126 0.000 2.091 28 N HA -0.264 4.476 4.740 -0.000 0.000 0.193 28 N C 2.003 177.477 175.510 -0.060 0.000 1.021 28 N CA 1.695 54.764 53.050 0.031 0.000 0.862 28 N CB -0.246 38.254 38.487 0.021 0.000 1.018 28 N HN 0.294 8.674 8.380 0.000 0.000 0.429 29 K N 1.034 121.384 120.400 -0.083 0.000 2.007 29 K HA -0.061 4.259 4.320 -0.000 0.000 0.206 29 K C 1.550 178.095 176.600 -0.091 0.000 1.047 29 K CA 0.948 57.185 56.287 -0.083 0.000 0.937 29 K CB 0.187 32.630 32.500 -0.094 0.000 0.718 29 K HN 0.012 8.262 8.250 0.000 0.000 0.438 30 K N 0.678 121.012 120.400 -0.111 0.000 2.097 30 K HA -0.084 4.236 4.320 -0.000 0.000 0.205 30 K C 1.958 178.479 176.600 -0.131 0.000 1.050 30 K CA 1.123 57.350 56.287 -0.101 0.000 0.938 30 K CB 0.034 32.485 32.500 -0.082 0.000 0.718 30 K HN 0.269 8.519 8.250 0.000 0.000 0.442 31 Q N 0.368 120.029 119.800 -0.232 0.000 2.392 31 Q HA 0.038 4.377 4.340 -0.000 0.000 0.203 31 Q C -0.411 175.490 176.000 -0.165 0.000 0.917 31 Q CA -0.002 55.641 55.803 -0.267 0.000 0.939 31 Q CB 0.078 28.465 28.738 -0.585 0.000 1.063 31 Q HN 0.226 8.496 8.270 0.000 0.000 0.516 32 N N -0.183 118.454 118.700 -0.105 0.000 2.758 32 N HA -0.178 4.562 4.740 -0.000 0.000 0.248 32 N C -0.772 174.763 175.510 0.042 0.000 1.076 32 N CA 0.920 53.958 53.050 -0.019 0.000 0.696 32 N CB -1.437 37.043 38.487 -0.011 0.000 0.979 32 N HN 0.332 8.712 8.380 0.000 0.000 0.550 33 A N -0.466 122.377 122.820 0.037 0.000 2.269 33 A HA 0.678 4.998 4.320 -0.000 0.000 0.319 33 A C -0.224 177.540 177.584 0.300 0.000 1.110 33 A CA -0.354 51.775 52.037 0.154 0.000 0.847 33 A CB 0.608 19.697 19.000 0.149 0.000 1.161 33 A HN 0.356 8.506 8.150 0.000 0.000 0.497 34 H N 0.368 119.487 119.070 0.081 0.000 2.572 34 H HA 0.515 5.071 4.556 -0.000 0.000 0.248 34 H C -1.284 174.097 175.328 0.088 0.000 1.397 34 H CA -0.215 55.874 56.048 0.069 0.000 1.319 34 H CB 0.364 30.156 29.762 0.049 0.000 1.452 34 H HN 0.345 8.625 8.280 0.000 0.000 0.535 35 L N 1.679 122.983 121.223 0.135 0.000 2.333 35 L HA 0.343 4.683 4.340 -0.000 0.000 0.280 35 L C -0.106 176.799 176.870 0.058 0.000 1.004 35 L CA -0.395 54.510 54.840 0.108 0.000 0.820 35 L CB 1.501 43.634 42.059 0.123 0.000 1.247 35 L HN 0.454 8.684 8.230 0.000 0.000 0.416 36 E N 3.759 123.990 120.200 0.052 0.000 2.191 36 E HA 0.167 4.516 4.350 -0.000 0.000 0.278 36 E C -1.246 175.395 176.600 0.067 0.000 0.972 36 E CA -0.769 55.661 56.400 0.051 0.000 0.804 36 E CB 1.196 30.913 29.700 0.029 0.000 1.110 36 E HN 0.490 8.850 8.360 0.000 0.000 0.394 37 F N 4.268 124.208 119.950 -0.016 0.000 2.471 37 F HA 0.096 4.623 4.527 -0.000 0.000 0.353 37 F C 0.206 176.013 175.800 0.012 0.000 1.113 37 F CA 0.046 58.041 58.000 -0.008 0.000 1.262 37 F CB 0.895 39.887 39.000 -0.014 0.000 1.146 37 F HN 0.272 8.572 8.300 0.000 0.000 0.578 38 V N 2.491 121.711 119.914 -1.157 0.000 3.097 38 V HA 0.221 4.341 4.120 -0.000 0.000 0.223 38 V C -1.091 174.371 176.094 -1.053 0.000 1.199 38 V CA 0.778 62.599 62.300 -0.799 0.000 1.260 38 V CB 0.655 32.256 31.823 -0.369 0.000 1.155 38 V HN 0.854 9.044 8.190 0.000 0.000 0.509 39 E N -0.950 118.672 120.200 -0.964 0.000 2.388 39 E HA 0.321 4.671 4.350 -0.000 0.000 0.281 39 E C -1.231 175.371 176.600 0.003 0.000 1.046 39 E CA -0.565 55.622 56.400 -0.354 0.000 0.825 39 E CB 0.246 29.881 29.700 -0.107 0.000 1.243 39 E HN 0.247 8.607 8.360 0.000 0.000 0.438 40 N N 0.982 119.861 118.700 0.299 0.000 2.381 40 N HA 0.211 4.950 4.740 -0.000 0.000 0.254 40 N C -0.168 175.429 175.510 0.145 0.000 1.264 40 N CA -0.406 52.804 53.050 0.266 0.000 0.942 40 N CB 0.690 39.352 38.487 0.291 0.000 1.190 40 N HN 0.361 8.741 8.380 0.000 0.000 0.495 41 L N -0.169 121.131 121.223 0.129 0.000 2.600 41 L HA 0.232 4.572 4.340 -0.000 0.000 0.213 41 L C 0.246 177.157 176.870 0.067 0.000 1.045 41 L CA 0.722 55.612 54.840 0.083 0.000 0.863 41 L CB -0.398 41.706 42.059 0.075 0.000 1.189 41 L HN 0.670 8.900 8.230 0.000 0.000 0.484 42 N N -0.025 118.721 118.700 0.076 0.000 2.521 42 N HA 0.260 5.000 4.740 -0.000 0.000 0.269 42 N C -1.895 173.631 175.510 0.027 0.000 1.079 42 N CA 0.011 53.084 53.050 0.038 0.000 0.980 42 N CB 2.685 41.195 38.487 0.039 0.000 1.667 42 N HN -0.231 8.149 8.380 0.000 0.000 0.498 43 V N 2.527 122.406 119.914 -0.058 0.000 2.680 43 V HA 0.607 4.726 4.120 -0.000 0.000 0.309 43 V C -0.329 175.689 176.094 -0.127 0.000 1.052 43 V CA -0.597 61.636 62.300 -0.110 0.000 0.908 43 V CB 1.972 33.576 31.823 -0.364 0.000 1.001 43 V HN 0.601 8.791 8.190 0.000 0.000 0.431 44 K N 2.922 123.281 120.400 -0.069 0.000 2.464 44 K HA 0.635 4.955 4.320 -0.000 0.000 0.253 44 K C -1.239 175.270 176.600 -0.153 0.000 0.933 44 K CA -0.738 55.526 56.287 -0.039 0.000 0.801 44 K CB 2.785 35.371 32.500 0.143 0.000 1.271 44 K HN 0.928 9.178 8.250 0.000 0.000 0.430 45 E N 2.378 122.446 120.200 -0.221 0.000 2.263 45 E HA 0.252 4.602 4.350 -0.000 0.000 0.268 45 E C -1.330 175.175 176.600 -0.158 0.000 0.884 45 E CA -0.966 55.213 56.400 -0.369 0.000 0.766 45 E CB 2.494 31.766 29.700 -0.712 0.000 1.196 45 E HN 0.404 8.764 8.360 0.000 0.000 0.416 46 Q N 2.601 122.317 119.800 -0.140 0.000 2.377 46 Q HA 0.418 4.757 4.340 -0.000 0.000 0.271 46 Q C -1.085 174.921 176.000 0.011 0.000 1.077 46 Q CA -1.006 54.797 55.803 -0.001 0.000 0.820 46 Q CB 2.385 31.206 28.738 0.139 0.000 1.347 46 Q HN 0.570 8.840 8.270 0.000 0.000 0.444 47 V N 3.360 123.311 119.914 0.062 0.000 2.732 47 V HA 0.268 4.388 4.120 -0.000 0.000 0.297 47 V C 0.694 176.866 176.094 0.131 0.000 1.060 47 V CA 0.119 62.487 62.300 0.112 0.000 1.038 47 V CB 1.007 32.891 31.823 0.101 0.000 1.003 47 V HN 0.749 8.939 8.190 0.000 0.000 0.481 48 V N 1.546 121.577 119.914 0.194 0.000 6.890 48 V HA 0.764 4.884 4.120 -0.000 0.000 0.285 48 V C 0.513 176.765 176.094 0.265 0.000 1.685 48 V CA -0.154 62.251 62.300 0.173 0.000 0.613 48 V CB 0.911 32.795 31.823 0.101 0.000 1.612 48 V HN 0.806 8.996 8.190 0.000 0.000 0.363 49 A N 0.087 123.132 122.820 0.375 0.000 3.215 49 A HA 0.833 5.152 4.320 -0.000 0.000 0.269 49 A C 0.726 178.651 177.584 0.568 0.000 1.517 49 A CA 0.722 53.022 52.037 0.437 0.000 1.221 49 A CB -1.185 18.070 19.000 0.426 0.000 1.160 49 A HN 2.320 10.470 8.150 0.000 0.000 0.620 50 G N -0.240 108.860 108.800 0.500 0.000 1.930 50 G HA2 0.174 4.133 3.960 -0.000 0.000 0.054 50 G HA3 0.174 4.133 3.960 -0.000 0.000 0.054 50 G C -0.656 174.471 174.900 0.378 0.000 0.902 50 G CA 0.012 45.376 45.100 0.441 0.000 1.168 50 G HN 1.112 9.402 8.290 0.000 0.000 0.383 51 I N 0.371 121.151 120.570 0.351 0.000 2.753 51 I HA 0.664 4.834 4.170 -0.000 0.000 0.291 51 I C -1.334 175.019 176.117 0.394 0.000 1.425 51 I CA -0.760 60.734 61.300 0.324 0.000 1.039 51 I CB 1.889 40.079 38.000 0.317 0.000 1.349 51 I HN 0.732 8.942 8.210 0.000 0.000 0.430 52 M N 6.867 126.618 119.600 0.253 0.000 2.364 52 M HA 0.486 4.966 4.480 -0.000 0.000 0.334 52 M C -1.969 174.277 176.300 -0.090 0.000 1.107 52 M CA -0.498 54.886 55.300 0.140 0.000 0.988 52 M CB 1.510 34.080 32.600 -0.050 0.000 1.673 52 M HN 0.523 8.813 8.290 0.000 0.000 0.441 53 Y N 3.567 123.718 120.300 -0.249 0.000 2.342 53 Y HA 0.319 4.869 4.550 -0.000 0.000 0.338 53 Y C -1.201 174.576 175.900 -0.205 0.000 0.965 53 Y CA -0.805 57.163 58.100 -0.221 0.000 1.159 53 Y CB 0.979 39.415 38.460 -0.040 0.000 1.157 53 Y HN 0.510 8.790 8.280 0.000 0.000 0.486 54 Y N 4.883 125.277 120.300 0.157 0.000 2.535 54 Y HA 0.377 4.927 4.550 -0.000 0.000 0.349 54 Y C -0.044 175.922 175.900 0.109 0.000 0.992 54 Y CA -0.543 57.626 58.100 0.115 0.000 1.248 54 Y CB 0.248 38.742 38.460 0.058 0.000 1.124 54 Y HN 0.367 8.647 8.280 0.000 0.000 0.520 55 I N 3.446 124.180 120.570 0.273 0.000 2.377 55 I HA 0.345 4.515 4.170 -0.000 0.000 0.293 55 I C -0.347 175.903 176.117 0.223 0.000 0.987 55 I CA -0.505 60.928 61.300 0.221 0.000 1.185 55 I CB 1.806 39.933 38.000 0.212 0.000 1.341 55 I HN 0.458 8.668 8.210 0.000 0.000 0.455 56 T N 7.403 122.069 114.554 0.186 0.000 2.792 56 T HA 0.714 5.063 4.350 -0.000 0.000 0.280 56 T C -0.473 174.345 174.700 0.195 0.000 0.990 56 T CA -0.559 61.646 62.100 0.175 0.000 0.960 56 T CB 1.373 70.310 68.868 0.115 0.000 0.939 56 T HN 0.471 8.711 8.240 0.000 0.000 0.439 57 L N 0.174 121.540 121.223 0.238 0.000 2.409 57 L HA 1.067 5.407 4.340 -0.000 0.000 0.255 57 L C -1.114 175.884 176.870 0.213 0.000 1.027 57 L CA -1.449 53.549 54.840 0.264 0.000 0.834 57 L CB 1.625 43.926 42.059 0.403 0.000 1.426 57 L HN 0.598 8.828 8.230 0.000 0.000 0.411 58 A N 0.869 123.764 122.820 0.124 0.000 2.287 58 A HA 0.969 5.288 4.320 -0.000 0.000 0.317 58 A C -0.264 177.277 177.584 -0.071 0.000 1.220 58 A CA 0.133 52.195 52.037 0.041 0.000 0.835 58 A CB 0.750 19.735 19.000 -0.025 0.000 1.180 58 A HN 1.334 9.484 8.150 0.000 0.000 0.500 59 A N 1.740 124.585 122.820 0.042 0.000 2.387 59 A HA 0.989 5.308 4.320 -0.000 0.000 0.298 59 A C -0.093 177.513 177.584 0.037 0.000 1.165 59 A CA -0.177 51.865 52.037 0.008 0.000 0.814 59 A CB 1.287 20.285 19.000 -0.004 0.000 1.357 59 A HN 1.547 9.697 8.150 0.000 0.000 0.443 60 T N -1.298 113.274 114.554 0.030 0.000 3.031 60 T HA 0.468 4.818 4.350 -0.000 0.000 0.305 60 T C -1.313 173.431 174.700 0.073 0.000 0.985 60 T CA -0.342 61.785 62.100 0.046 0.000 1.008 60 T CB 1.138 70.013 68.868 0.011 0.000 1.005 60 T HN 0.584 8.824 8.240 0.000 0.000 0.444 61 D N 3.221 123.678 120.400 0.095 0.000 2.435 61 D HA 0.216 4.856 4.640 -0.000 0.000 0.230 61 D C 0.240 176.590 176.300 0.083 0.000 1.215 61 D CA -0.045 54.021 54.000 0.109 0.000 0.947 61 D CB 0.209 41.078 40.800 0.115 0.000 1.048 61 D HN 0.632 9.002 8.370 0.000 0.000 0.512 62 D N 3.795 124.253 120.400 0.096 0.000 3.595 62 D HA -0.232 4.407 4.640 -0.000 0.000 0.171 62 D C 0.467 176.806 176.300 0.064 0.000 1.006 62 D CA 1.251 55.306 54.000 0.091 0.000 0.660 62 D CB 0.206 41.091 40.800 0.141 0.000 1.108 62 D HN 0.692 9.062 8.370 0.000 0.000 0.529 63 A N 2.256 125.107 122.820 0.052 0.000 2.624 63 A HA 0.035 4.355 4.320 -0.000 0.000 0.302 63 A C 1.067 178.668 177.584 0.030 0.000 1.504 63 A CA 2.244 54.303 52.037 0.036 0.000 0.804 63 A CB -1.646 17.375 19.000 0.035 0.000 1.020 63 A HN 1.396 9.546 8.150 0.000 0.000 0.444 64 G N -1.501 107.317 108.800 0.031 0.000 2.795 64 G HA2 0.474 4.434 3.960 -0.000 0.000 0.127 64 G HA3 0.474 4.434 3.960 -0.000 0.000 0.127 64 G C -0.483 174.433 174.900 0.026 0.000 1.203 64 G CA 0.044 45.160 45.100 0.027 0.000 1.145 64 G HN 0.545 8.835 8.290 0.000 0.000 0.580 65 K N 0.857 121.275 120.400 0.030 0.000 2.154 65 K HA 0.419 4.739 4.320 -0.000 0.000 0.264 65 K C -0.350 176.270 176.600 0.032 0.000 1.008 65 K CA -0.403 55.899 56.287 0.025 0.000 0.937 65 K CB 1.054 33.566 32.500 0.020 0.000 1.002 65 K HN 0.327 8.577 8.250 0.000 0.000 0.469 66 K N 3.712 124.124 120.400 0.020 0.000 2.201 66 K HA 0.164 4.484 4.320 -0.000 0.000 0.278 66 K C -0.980 175.636 176.600 0.027 0.000 1.027 66 K CA -0.356 55.944 56.287 0.021 0.000 0.909 66 K CB 0.737 33.237 32.500 0.001 0.000 1.062 66 K HN 0.663 8.913 8.250 0.000 0.000 0.465 67 K N 2.826 123.261 120.400 0.059 0.000 2.522 67 K HA 0.446 4.766 4.320 -0.000 0.000 0.275 67 K C -0.898 175.761 176.600 0.098 0.000 1.006 67 K CA -1.052 55.262 56.287 0.046 0.000 0.890 67 K CB 0.961 33.477 32.500 0.028 0.000 1.475 67 K HN 0.188 8.438 8.250 0.000 0.000 0.441 68 I N 2.057 122.623 120.570 -0.006 0.000 2.354 68 I HA 0.359 4.529 4.170 -0.000 0.000 0.292 68 I C -0.819 175.235 176.117 -0.105 0.000 0.989 68 I CA -0.634 60.678 61.300 0.020 0.000 1.188 68 I CB 0.246 38.231 38.000 -0.024 0.000 1.342 68 I HN 0.618 8.828 8.210 0.000 0.000 0.457 69 Y N 4.137 124.400 120.300 -0.062 0.000 2.598 69 Y HA 0.493 5.043 4.550 -0.000 0.000 0.340 69 Y C 0.293 176.199 175.900 0.010 0.000 1.038 69 Y CA -0.983 57.026 58.100 -0.151 0.000 1.100 69 Y CB 2.427 40.672 38.460 -0.357 0.000 1.281 69 Y HN 0.354 8.634 8.280 0.000 0.000 0.488 70 K N 1.697 122.200 120.400 0.172 0.000 2.559 70 K HA 0.759 5.079 4.320 -0.000 0.000 0.249 70 K C -1.383 175.432 176.600 0.359 0.000 0.958 70 K CA -0.374 56.045 56.287 0.221 0.000 0.901 70 K CB 0.904 33.473 32.500 0.116 0.000 1.124 70 K HN 0.800 9.050 8.250 0.000 0.000 0.437 71 A N 3.635 126.734 122.820 0.465 0.000 2.256 71 A HA 0.570 4.890 4.320 -0.000 0.000 0.318 71 A C -0.889 176.880 177.584 0.309 0.000 1.103 71 A CA -0.563 51.742 52.037 0.446 0.000 0.860 71 A CB 0.839 19.996 19.000 0.261 0.000 1.182 71 A HN 0.694 8.844 8.150 0.000 0.000 0.501 72 K N 1.171 121.729 120.400 0.263 0.000 2.731 72 K HA 0.498 4.818 4.320 -0.000 0.000 0.257 72 K C -2.025 174.687 176.600 0.187 0.000 1.032 72 K CA -0.055 56.389 56.287 0.262 0.000 0.983 72 K CB 0.694 33.376 32.500 0.302 0.000 1.248 72 K HN 0.637 8.887 8.250 0.000 0.000 0.484 73 I N 3.122 123.782 120.570 0.150 0.000 2.406 73 I HA 0.327 4.497 4.170 -0.000 0.000 0.290 73 I C -0.786 175.426 176.117 0.159 0.000 0.999 73 I CA -0.931 60.445 61.300 0.126 0.000 1.124 73 I CB 1.115 39.147 38.000 0.054 0.000 1.289 73 I HN 0.563 8.773 8.210 0.000 0.000 0.441 74 W N 8.730 130.000 121.300 -0.049 0.000 2.416 74 W HA 0.540 5.199 4.660 -0.000 0.000 0.318 74 W C -0.701 175.737 176.519 -0.135 0.000 1.150 74 W CA -0.881 56.438 57.345 -0.043 0.000 1.392 74 W CB 0.669 30.140 29.460 0.019 0.000 1.311 74 W HN 0.221 8.401 8.180 0.000 0.000 0.436 75 V N 3.776 123.571 119.914 -0.199 0.000 2.715 75 V HA 0.638 4.758 4.120 -0.000 0.000 0.310 75 V C -0.446 175.378 176.094 -0.450 0.000 1.054 75 V CA -1.443 60.604 62.300 -0.423 0.000 0.928 75 V CB 1.998 33.569 31.823 -0.420 0.000 1.007 75 V HN 0.445 8.635 8.190 0.000 0.000 0.437 76 K N 1.996 122.054 120.400 -0.569 0.000 3.200 76 K HA 0.248 4.568 4.320 -0.000 0.000 0.179 76 K C 0.695 176.855 176.600 -0.733 0.000 1.153 76 K CA -0.078 55.736 56.287 -0.787 0.000 0.836 76 K CB 1.072 32.999 32.500 -0.955 0.000 1.051 76 K HN 0.991 9.241 8.250 0.000 0.000 0.594 77 E N 1.748 121.669 120.200 -0.465 0.000 2.160 77 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 77 E C 0.686 177.179 176.600 -0.178 0.000 0.991 77 E CA 1.301 57.539 56.400 -0.270 0.000 0.810 77 E CB 0.114 29.736 29.700 -0.131 0.000 0.742 77 E HN 0.643 9.003 8.360 0.000 0.000 0.466 78 W N 0.226 121.482 121.300 -0.073 0.000 3.446 78 W HA 0.141 4.800 4.660 -0.001 0.000 0.298 78 W C 0.729 177.211 176.519 -0.063 0.000 1.299 78 W CA 0.055 57.366 57.345 -0.058 0.000 1.686 78 W CB -0.061 29.375 29.460 -0.041 0.000 1.046 78 W HN 0.088 8.268 8.180 0.000 0.000 0.746 79 E N 0.746 120.775 120.200 -0.285 0.000 2.626 79 E HA -0.079 4.270 4.350 -0.000 0.000 0.198 79 E C -0.388 176.090 176.600 -0.203 0.000 0.943 79 E CA 0.468 56.711 56.400 -0.262 0.000 1.515 79 E CB -0.062 29.326 29.700 -0.521 0.000 1.677 79 E HN 0.041 8.401 8.360 0.000 0.000 0.897 80 D N 0.091 120.349 120.400 -0.236 0.000 2.775 80 D HA -0.218 4.422 4.640 -0.000 0.000 0.235 80 D C -1.140 175.047 176.300 -0.189 0.000 1.120 80 D CA 0.530 54.408 54.000 -0.203 0.000 0.708 80 D CB -1.875 38.844 40.800 -0.135 0.000 1.084 80 D HN 0.242 8.612 8.370 0.000 0.000 0.434 81 F N 0.802 120.472 119.950 -0.467 0.000 2.385 81 F HA 0.520 5.047 4.527 -0.001 0.000 0.360 81 F C -0.131 175.356 175.800 -0.521 0.000 1.122 81 F CA -0.671 57.042 58.000 -0.479 0.000 1.090 81 F CB 0.677 39.315 39.000 -0.604 0.000 1.150 81 F HN -0.304 7.996 8.300 0.000 0.000 0.472 82 K N 5.840 125.697 120.400 -0.906 0.000 2.463 82 K HA 0.351 4.671 4.320 -0.000 0.000 0.255 82 K C -1.274 174.861 176.600 -0.775 0.000 0.942 82 K CA -0.760 55.006 56.287 -0.868 0.000 0.814 82 K CB 1.819 33.645 32.500 -1.122 0.000 1.122 82 K HN 0.477 8.727 8.250 0.000 0.000 0.425 83 K N 2.642 122.728 120.400 -0.523 0.000 2.541 83 K HA 0.369 4.689 4.320 -0.000 0.000 0.250 83 K C -1.175 175.478 176.600 0.088 0.000 0.950 83 K CA -0.695 55.470 56.287 -0.204 0.000 0.805 83 K CB 1.489 33.884 32.500 -0.175 0.000 1.166 83 K HN 0.326 8.576 8.250 0.000 0.000 0.430 84 V N 5.228 125.219 119.914 0.129 0.000 2.389 84 V HA 0.054 4.174 4.120 -0.000 0.000 0.264 84 V C 1.005 177.169 176.094 0.116 0.000 1.049 84 V CA -0.184 62.181 62.300 0.109 0.000 0.932 84 V CB 1.114 32.934 31.823 -0.005 0.000 1.011 84 V HN 0.730 8.920 8.190 0.000 0.000 0.475 85 V N 4.032 124.033 119.914 0.146 0.000 2.992 85 V HA 0.219 4.339 4.120 -0.000 0.000 0.250 85 V C 0.792 176.973 176.094 0.145 0.000 1.090 85 V CA 1.166 63.547 62.300 0.136 0.000 1.101 85 V CB 0.291 32.189 31.823 0.126 0.000 0.743 85 V HN 0.945 9.135 8.190 0.000 0.000 0.468 86 E N -0.878 119.431 120.200 0.181 0.000 2.347 86 E HA 0.304 4.654 4.350 -0.000 0.000 0.285 86 E C -1.958 174.829 176.600 0.312 0.000 0.925 86 E CA -0.554 55.972 56.400 0.209 0.000 0.779 86 E CB 2.013 31.818 29.700 0.176 0.000 1.233 86 E HN 0.147 8.507 8.360 0.000 0.000 0.414 87 F N 4.722 124.742 119.950 0.116 0.000 2.745 87 F HA 0.482 5.009 4.527 -0.000 0.000 0.343 87 F C -1.177 174.701 175.800 0.130 0.000 1.196 87 F CA -0.688 57.383 58.000 0.119 0.000 1.021 87 F CB 0.732 39.790 39.000 0.095 0.000 1.297 87 F HN 0.170 8.470 8.300 0.000 0.000 0.486 88 K N 4.559 124.918 120.400 -0.067 0.000 2.395 88 K HA 0.511 4.831 4.320 -0.000 0.000 0.245 88 K C -1.641 174.724 176.600 -0.391 0.000 1.017 88 K CA -1.129 55.052 56.287 -0.177 0.000 0.852 88 K CB 2.496 34.952 32.500 -0.072 0.000 1.311 88 K HN 0.630 8.880 8.250 0.000 0.000 0.452 89 L N 1.775 122.707 121.223 -0.485 0.000 2.276 89 L HA 0.267 4.607 4.340 -0.000 0.000 0.286 89 L C -0.316 176.325 176.870 -0.382 0.000 1.061 89 L CA -0.281 54.117 54.840 -0.736 0.000 0.807 89 L CB 1.021 42.647 42.059 -0.721 0.000 1.177 89 L HN 0.335 8.565 8.230 0.000 0.000 0.429 90 V N 0.000 119.717 119.914 -0.328 0.000 2.409 90 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 90 V CA 0.000 62.193 62.300 -0.178 0.000 1.235 90 V CB 0.000 31.754 31.823 -0.115 0.000 1.184 90 V HN 0.000 8.190 8.190 0.000 0.000 0.556