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 1fow_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTFITKTPPA AVLLKKAAGI ESGSGEPNRN KVATIKRDKV REIAELKMPD DATA SEQUENCE LNAASIEAAM RMIEGTARSM GIVVED VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.413 4.480 -0.112 0.000 0.000 1 M C 0.000 176.192 176.300 -0.180 0.000 0.000 1 M CA 0.000 55.233 55.300 -0.112 0.000 0.000 1 M CB 0.000 32.557 32.600 -0.071 0.000 0.000 2 T N 0.198 114.567 114.554 -0.308 0.000 0.542 2 T HA -0.217 3.579 4.350 -0.924 0.000 0.774 2 T C 0.021 174.358 174.700 -0.606 0.000 0.992 2 T CA 1.130 62.856 62.100 -0.623 0.000 4.077 2 T CB 0.014 68.641 68.868 -0.401 0.000 2.303 2 T HN -0.264 7.809 8.240 -0.279 0.000 0.398 3 F N 1.423 121.373 119.950 -0.000 0.000 2.871 3 F HA 0.104 4.631 4.527 -0.000 0.000 0.317 3 F C -0.729 175.071 175.800 -0.000 0.000 1.193 3 F CA 0.230 58.230 58.000 -0.000 0.000 1.311 3 F CB -1.850 37.151 39.000 -0.000 0.000 1.380 3 F HN 0.075 7.838 8.300 -0.895 0.000 0.557 4 I N -2.726 117.880 120.570 0.061 0.000 3.788 4 I HA 0.347 4.559 4.170 0.070 0.000 0.292 4 I C -0.823 175.303 176.117 0.015 0.000 1.169 4 I CA -1.161 60.169 61.300 0.050 0.000 1.279 4 I CB 1.527 39.553 38.000 0.042 0.000 1.190 4 I HN -0.557 7.564 8.210 -0.020 0.077 0.402 5 T N -3.585 110.974 114.554 0.007 0.000 10.068 5 T HA -0.219 4.129 4.350 -0.004 0.000 0.348 5 T C 0.134 174.838 174.700 0.006 0.000 1.887 5 T CA 1.697 63.796 62.100 -0.001 0.000 3.059 5 T CB -0.915 67.946 68.868 -0.012 0.000 2.181 5 T HN 0.183 8.430 8.240 0.012 0.000 0.815 6 K N 3.100 123.508 120.400 0.013 0.000 3.041 6 K HA 0.147 4.473 4.320 0.010 0.000 0.243 6 K C -0.880 175.729 176.600 0.015 0.000 1.167 6 K CA -0.971 55.325 56.287 0.014 0.000 1.235 6 K CB -0.606 31.905 32.500 0.018 0.000 1.205 6 K HN -0.094 8.050 8.250 0.019 0.117 0.448 7 T N 1.184 115.746 114.554 0.013 0.000 2.898 7 T HA -0.184 4.176 4.350 0.016 0.000 0.331 7 T C -0.552 174.155 174.700 0.011 0.000 1.085 7 T CA -0.840 61.268 62.100 0.013 0.000 1.129 7 T CB -0.245 68.629 68.868 0.010 0.000 1.054 7 T HN -0.826 7.313 8.240 0.011 0.107 0.540 8 P HA 0.239 4.664 4.420 0.009 0.000 0.279 8 P C -2.343 174.961 177.300 0.007 0.000 1.282 8 P CA -1.827 61.278 63.100 0.009 0.000 0.788 8 P CB -0.877 30.829 31.700 0.009 0.000 1.139 9 P HA 0.071 4.494 4.420 0.005 0.000 0.277 9 P C 0.474 177.777 177.300 0.005 0.000 1.240 9 P CA -1.026 62.077 63.100 0.005 0.000 0.798 9 P CB 0.895 32.597 31.700 0.004 0.000 0.979 10 A N 1.280 124.102 122.820 0.004 0.000 2.239 10 A HA -0.171 4.151 4.320 0.004 0.000 0.209 10 A C 0.904 178.490 177.584 0.003 0.000 1.171 10 A CA 2.093 54.132 52.037 0.004 0.000 0.768 10 A CB -0.592 18.410 19.000 0.003 0.000 0.790 10 A HN 0.455 8.607 8.150 0.004 0.000 0.478 11 A N -4.508 118.314 122.820 0.003 0.000 2.178 11 A HA -0.009 4.313 4.320 0.003 0.000 0.211 11 A C 0.065 177.650 177.584 0.003 0.000 1.157 11 A CA 1.692 53.731 52.037 0.003 0.000 0.780 11 A CB -0.096 18.906 19.000 0.003 0.000 0.828 11 A HN -0.006 8.060 8.150 0.003 0.085 0.476 12 V N -3.013 116.903 119.914 0.004 0.000 3.263 12 V HA -0.069 4.053 4.120 0.003 0.000 0.248 12 V C 0.566 176.662 176.094 0.004 0.000 1.145 12 V CA 1.258 63.560 62.300 0.004 0.000 1.107 12 V CB 1.206 33.032 31.823 0.004 0.000 0.797 12 V HN -0.698 7.337 8.190 0.004 0.157 0.467 13 L N -2.195 119.031 121.223 0.004 0.000 2.221 13 L HA -0.108 4.235 4.340 0.005 0.000 0.202 13 L C 1.492 178.364 176.870 0.004 0.000 1.074 13 L CA 2.199 57.041 54.840 0.004 0.000 0.795 13 L CB 0.512 42.574 42.059 0.005 0.000 0.960 13 L HN -0.837 7.396 8.230 0.004 0.000 0.458 14 L N -1.603 119.623 121.223 0.003 0.000 1.970 14 L HA -0.434 3.908 4.340 0.003 0.000 0.212 14 L C 2.305 179.176 176.870 0.003 0.000 1.071 14 L CA 3.113 57.955 54.840 0.003 0.000 0.751 14 L CB -0.593 41.468 42.059 0.003 0.000 0.889 14 L HN -0.759 7.473 8.230 0.004 0.000 0.432 15 K N -2.520 117.882 120.400 0.002 0.000 2.293 15 K HA -0.384 3.938 4.320 0.002 0.000 0.204 15 K C 2.038 178.639 176.600 0.002 0.000 1.045 15 K CA 3.205 59.493 56.287 0.002 0.000 0.933 15 K CB -0.729 31.772 32.500 0.002 0.000 0.736 15 K HN 0.064 8.316 8.250 0.003 0.000 0.463 16 K N -1.811 118.590 120.400 0.002 0.000 2.002 16 K HA -0.299 4.023 4.320 0.002 0.000 0.209 16 K C 1.882 178.483 176.600 0.002 0.000 1.048 16 K CA 2.850 59.138 56.287 0.002 0.000 0.930 16 K CB -0.267 32.235 32.500 0.003 0.000 0.714 16 K HN -0.830 7.251 8.250 0.003 0.171 0.438 17 A N -1.595 121.227 122.820 0.002 0.000 1.852 17 A HA -0.255 4.066 4.320 0.002 0.000 0.217 17 A C 1.603 179.188 177.584 0.002 0.000 1.215 17 A CA 2.546 54.584 52.037 0.002 0.000 0.641 17 A CB -0.859 18.142 19.000 0.002 0.000 0.838 17 A HN -0.461 7.690 8.150 0.003 0.000 0.450 18 A N -2.465 120.356 122.820 0.002 0.000 1.870 18 A HA -0.346 3.974 4.320 0.001 0.000 0.219 18 A C 0.945 178.530 177.584 0.001 0.000 1.224 18 A CA 1.614 53.652 52.037 0.001 0.000 0.650 18 A CB 0.702 19.703 19.000 0.001 0.000 0.836 18 A HN -0.311 7.840 8.150 0.002 0.000 0.454 19 G N -4.638 104.163 108.800 0.001 0.000 2.244 19 G HA2 -0.181 3.780 3.960 0.001 0.000 0.163 19 G HA3 -0.181 3.780 3.960 0.001 0.000 0.163 19 G C -0.366 174.535 174.900 0.001 0.000 1.064 19 G CA -0.559 44.542 45.100 0.001 0.000 0.757 19 G HN -0.456 7.834 8.290 0.001 0.000 0.484 20 I N -0.685 119.886 120.570 0.001 0.000 3.004 20 I HA 0.139 4.310 4.170 0.001 0.000 0.328 20 I C 0.005 176.123 176.117 0.001 0.000 1.296 20 I CA -0.657 60.644 61.300 0.001 0.000 1.005 20 I CB -0.214 37.787 38.000 0.001 0.000 1.928 20 I HN -0.450 7.760 8.210 0.001 0.000 0.545 21 E N 4.226 124.427 120.200 0.001 0.000 2.351 21 E HA 0.006 4.357 4.350 0.002 0.000 0.236 21 E C -0.602 175.998 176.600 0.001 0.000 1.341 21 E CA -0.404 55.997 56.400 0.001 0.000 1.579 21 E CB -1.929 27.771 29.700 0.001 0.000 1.393 21 E HN 0.159 8.465 8.360 0.001 0.055 0.438 22 S N -0.550 115.151 115.700 0.001 0.000 3.766 22 S HA -0.302 4.169 4.470 0.001 0.000 0.416 22 S C 1.330 175.930 174.600 0.001 0.000 0.902 22 S CA -0.340 57.860 58.200 0.001 0.000 1.283 22 S CB -0.049 63.151 63.200 0.001 0.000 0.891 22 S HN -0.177 8.027 8.310 0.001 0.106 0.556 23 G N 0.997 109.797 108.800 0.001 0.000 2.631 23 G HA2 -0.241 3.720 3.960 0.000 0.000 0.219 23 G HA3 -0.241 3.720 3.960 0.000 0.000 0.219 23 G C 0.085 174.985 174.900 0.000 0.000 1.214 23 G CA 1.631 46.731 45.100 0.000 0.000 0.785 23 G HN 0.657 8.948 8.290 0.001 0.000 0.596 24 S N -3.539 112.161 115.700 0.000 0.000 1.491 24 S HA -0.078 4.392 4.470 0.000 0.000 0.162 24 S C -0.810 173.791 174.600 0.000 0.000 0.631 24 S CA -0.018 58.182 58.200 0.000 0.000 1.580 24 S CB 1.252 64.452 63.200 0.000 0.000 0.891 24 S HN -0.284 8.026 8.310 0.000 0.000 0.324 25 G N 1.401 110.201 108.800 0.000 0.000 2.329 25 G HA2 -0.050 3.910 3.960 0.000 0.000 0.234 25 G HA3 -0.050 3.910 3.960 0.000 0.000 0.234 25 G C -1.990 172.911 174.900 0.000 0.000 2.693 25 G CA -0.317 44.784 45.100 0.000 0.000 1.036 25 G HN -0.241 8.049 8.290 0.000 0.000 0.602 26 E N 0.718 120.918 120.200 0.000 0.000 3.651 26 E HA 0.110 4.460 4.350 0.000 0.000 0.220 26 E C -1.624 174.976 176.600 0.000 0.000 1.222 26 E CA -1.705 54.695 56.400 0.000 0.000 1.114 26 E CB 0.760 30.460 29.700 0.000 0.000 1.278 26 E HN 0.161 8.521 8.360 0.000 0.000 0.412 27 P HA 0.258 4.678 4.420 0.000 0.000 0.235 27 P C -0.736 176.564 177.300 0.000 0.000 1.725 27 P CA -0.892 62.209 63.100 0.000 0.000 0.894 27 P CB -0.909 30.791 31.700 0.000 0.000 1.704 28 N N 1.602 120.302 118.700 0.000 0.000 2.016 28 N HA -0.330 4.410 4.740 0.000 0.000 0.194 28 N C -0.191 175.319 175.510 0.000 0.000 1.078 28 N CA 2.124 55.175 53.050 0.000 0.000 0.894 28 N CB 0.344 38.831 38.487 0.000 0.000 1.073 28 N HN -0.124 8.147 8.380 0.000 0.110 0.480 29 R N -2.076 118.425 120.500 0.000 0.000 2.710 29 R HA 0.075 4.415 4.340 0.000 0.000 0.270 29 R C -1.708 174.592 176.300 0.000 0.000 1.021 29 R CA -0.371 55.730 56.100 0.000 0.000 0.889 29 R CB 2.117 32.417 30.300 0.000 0.000 1.243 29 R HN -0.002 8.268 8.270 0.000 0.000 0.464 30 N N -0.170 118.530 118.700 0.000 0.000 5.925 30 N HA -0.334 4.406 4.740 0.000 0.000 0.361 30 N C -1.837 173.673 175.510 0.000 0.000 0.922 30 N CA 0.565 53.615 53.050 0.000 0.000 1.177 30 N CB 0.029 38.516 38.487 0.000 0.000 0.806 30 N HN 0.157 8.537 8.380 0.000 0.000 0.456 31 K N -3.288 117.112 120.400 0.001 0.000 5.898 31 K HA -0.309 4.012 4.320 0.001 0.000 0.595 31 K C -1.377 175.223 176.600 0.001 0.000 1.356 31 K CA 0.173 56.461 56.287 0.001 0.000 1.535 31 K CB -1.160 31.340 32.500 0.001 0.000 1.834 31 K HN 0.212 8.462 8.250 0.001 0.000 0.372 32 V N 2.197 122.111 119.914 0.001 0.000 2.993 32 V HA 0.076 4.196 4.120 0.001 0.000 0.377 32 V C -0.682 175.412 176.094 0.001 0.000 1.318 32 V CA -1.420 60.880 62.300 0.001 0.000 1.312 32 V CB 0.097 31.921 31.823 0.001 0.000 1.342 32 V HN 0.289 8.479 8.190 0.001 0.000 0.544 33 A N -0.057 122.764 122.820 0.001 0.000 1.900 33 A HA -0.258 4.062 4.320 0.001 0.000 0.251 33 A C -1.397 176.187 177.584 0.001 0.000 1.334 33 A CA 0.685 52.723 52.037 0.001 0.000 0.728 33 A CB -1.261 17.739 19.000 0.001 0.000 1.197 33 A HN 0.064 8.136 8.150 0.001 0.079 0.278 34 T N -0.570 113.985 114.554 0.001 0.000 2.771 34 T HA -0.009 4.342 4.350 0.001 0.000 0.291 34 T C -0.891 173.809 174.700 0.001 0.000 0.954 34 T CA -0.624 61.476 62.100 0.001 0.000 1.045 34 T CB 0.508 69.376 68.868 0.001 0.000 0.917 34 T HN -0.231 8.010 8.240 0.001 0.000 0.484 35 I N 7.059 127.630 120.570 0.001 0.000 2.390 35 I HA 0.083 4.254 4.170 0.001 0.000 0.283 35 I C -0.576 175.542 176.117 0.001 0.000 1.016 35 I CA -1.162 60.139 61.300 0.001 0.000 1.151 35 I CB 1.654 39.654 38.000 0.001 0.000 1.293 35 I HN 0.086 8.190 8.210 0.001 0.107 0.458 36 K N 6.985 127.386 120.400 0.001 0.000 2.457 36 K HA -0.294 4.027 4.320 0.001 0.000 0.269 36 K C 0.717 177.317 176.600 0.001 0.000 0.969 36 K CA 2.171 58.459 56.287 0.001 0.000 0.921 36 K CB 0.418 32.918 32.500 0.001 0.000 0.940 36 K HN 0.554 8.805 8.250 0.001 0.000 0.517 37 R N -0.328 120.172 120.500 0.001 0.000 2.100 37 R HA -0.098 4.243 4.340 0.001 0.000 0.220 37 R C 2.031 178.331 176.300 0.001 0.000 1.091 37 R CA 2.284 58.385 56.100 0.001 0.000 0.986 37 R CB 0.044 30.344 30.300 0.001 0.000 0.888 37 R HN 0.183 8.453 8.270 0.001 0.000 0.444 38 D N -2.256 118.145 120.400 0.001 0.000 2.351 38 D HA -0.182 4.459 4.640 0.001 0.000 0.216 38 D C 0.637 176.938 176.300 0.002 0.000 0.968 38 D CA 2.916 56.917 54.000 0.001 0.000 0.899 38 D CB -0.452 40.349 40.800 0.001 0.000 0.907 38 D HN 0.342 8.713 8.370 0.001 0.000 0.514 39 K N -1.852 118.549 120.400 0.002 0.000 2.273 39 K HA 0.084 4.405 4.320 0.002 0.000 0.206 39 K C 1.051 177.653 176.600 0.002 0.000 1.072 39 K CA 2.374 58.662 56.287 0.002 0.000 0.953 39 K CB 0.550 33.051 32.500 0.002 0.000 1.043 39 K HN -0.688 7.386 8.250 0.002 0.177 0.477 40 V N 1.494 121.409 119.914 0.002 0.000 2.278 40 V HA -0.539 3.582 4.120 0.002 0.000 0.251 40 V C 1.163 177.259 176.094 0.002 0.000 1.062 40 V CA 4.055 66.356 62.300 0.002 0.000 1.038 40 V CB 0.049 31.874 31.823 0.002 0.000 0.646 40 V HN -0.387 7.804 8.190 0.002 0.000 0.447 41 R N -1.858 118.644 120.500 0.002 0.000 2.083 41 R HA -0.489 3.852 4.340 0.002 0.000 0.237 41 R C 1.730 178.031 176.300 0.002 0.000 1.137 41 R CA 3.949 60.050 56.100 0.002 0.000 0.951 41 R CB -0.237 30.064 30.300 0.002 0.000 0.851 41 R HN -0.495 7.776 8.270 0.002 0.000 0.434 42 E N -0.889 119.312 120.200 0.002 0.000 2.065 42 E HA -0.316 4.036 4.350 0.003 0.000 0.201 42 E C 2.416 179.018 176.600 0.003 0.000 1.016 42 E CA 3.211 59.613 56.400 0.003 0.000 0.818 42 E CB -0.409 29.293 29.700 0.003 0.000 0.749 42 E HN -0.286 8.004 8.360 0.002 0.071 0.453 43 I N -1.192 119.380 120.570 0.003 0.000 2.208 43 I HA -0.506 3.667 4.170 0.005 0.000 0.245 43 I C 1.670 177.790 176.117 0.004 0.000 1.097 43 I CA 3.702 65.005 61.300 0.004 0.000 1.363 43 I CB -0.188 37.815 38.000 0.004 0.000 1.051 43 I HN -0.490 7.722 8.210 0.003 0.000 0.413 44 A N -1.425 121.397 122.820 0.003 0.000 2.024 44 A HA -0.405 3.917 4.320 0.003 0.000 0.220 44 A C 1.417 179.003 177.584 0.003 0.000 1.164 44 A CA 2.968 55.007 52.037 0.003 0.000 0.643 44 A CB -1.004 17.998 19.000 0.002 0.000 0.806 44 A HN -0.490 7.584 8.150 0.003 0.079 0.451 45 E N -2.038 118.164 120.200 0.003 0.000 2.072 45 E HA -0.273 4.079 4.350 0.003 0.000 0.190 45 E C 3.156 179.758 176.600 0.004 0.000 0.982 45 E CA 2.411 58.813 56.400 0.003 0.000 0.803 45 E CB -0.002 29.700 29.700 0.003 0.000 0.755 45 E HN -0.555 7.653 8.360 0.003 0.154 0.453 46 L N 0.168 121.394 121.223 0.005 0.000 2.083 46 L HA -0.259 4.085 4.340 0.007 0.000 0.209 46 L C 1.568 178.442 176.870 0.007 0.000 1.083 46 L CA 2.875 57.719 54.840 0.006 0.000 0.752 46 L CB 0.351 42.414 42.059 0.007 0.000 0.899 46 L HN -0.481 7.663 8.230 0.005 0.089 0.433 47 K N -4.607 115.797 120.400 0.006 0.000 2.437 47 K HA 0.153 4.681 4.320 0.006 -0.204 0.205 47 K C 0.095 176.697 176.600 0.004 0.000 1.026 47 K CA -0.369 55.922 56.287 0.005 0.000 1.153 47 K CB -0.425 32.078 32.500 0.006 0.000 0.863 47 K HN -0.478 7.764 8.250 0.005 0.011 0.502 48 M N 1.685 121.287 119.600 0.003 0.000 2.065 48 M HA -0.250 4.245 4.480 0.002 -0.014 0.259 48 M C -1.392 174.909 176.300 0.001 0.000 1.069 48 M CA 6.811 62.112 55.300 0.002 0.000 1.110 48 M CB -1.472 31.130 32.600 0.002 0.000 1.328 48 M HN -0.493 7.583 8.290 0.004 0.217 0.405 49 P HA 0.055 4.474 4.420 -0.002 0.000 0.245 49 P C -0.678 176.621 177.300 -0.001 0.000 1.212 49 P CA 0.839 63.939 63.100 -0.001 0.000 0.774 49 P CB -0.679 31.020 31.700 -0.001 0.000 0.999 50 D N -1.776 118.624 120.400 0.001 0.000 2.417 50 D HA 0.086 4.726 4.640 -0.001 0.000 0.207 50 D C 1.005 177.305 176.300 0.001 0.000 1.075 50 D CA 1.572 55.573 54.000 0.001 0.000 0.851 50 D CB 1.020 41.822 40.800 0.004 0.000 0.976 50 D HN -0.296 7.848 8.370 0.002 0.228 0.505 51 L N -1.862 119.361 121.223 0.001 0.000 2.585 51 L HA 0.118 4.459 4.340 0.001 0.000 0.226 51 L C 0.186 177.056 176.870 -0.000 0.000 1.113 51 L CA 0.482 55.323 54.840 0.001 0.000 0.876 51 L CB 0.522 42.582 42.059 0.001 0.000 1.072 51 L HN -0.127 7.950 8.230 0.001 0.153 0.468 52 N N -4.308 114.392 118.700 -0.001 0.000 2.815 52 N HA -0.377 4.361 4.740 -0.003 0.000 0.248 52 N C -1.197 174.312 175.510 -0.001 0.000 1.110 52 N CA 0.983 54.032 53.050 -0.002 0.000 0.699 52 N CB -1.371 37.115 38.487 -0.002 0.000 1.040 52 N HN -0.213 8.120 8.380 -0.001 0.046 0.555 53 A N -1.613 121.206 122.820 -0.001 0.000 2.303 53 A HA 0.275 4.595 4.320 -0.001 0.000 0.317 53 A C -1.273 176.311 177.584 -0.001 0.000 1.149 53 A CA -1.012 51.024 52.037 -0.001 0.000 0.822 53 A CB 2.002 21.002 19.000 0.000 0.000 1.131 53 A HN -0.845 7.305 8.150 -0.001 0.000 0.493 54 A N -0.189 122.630 122.820 -0.001 0.000 1.975 54 A HA 0.078 4.397 4.320 -0.001 0.000 0.215 54 A C -0.831 176.753 177.584 -0.001 0.000 1.170 54 A CA 1.416 53.452 52.037 -0.001 0.000 0.656 54 A CB 0.104 19.103 19.000 -0.001 0.000 0.821 54 A HN 0.514 8.663 8.150 -0.001 0.000 0.449 55 S N -6.772 108.928 115.700 -0.000 0.000 2.727 55 S HA 0.073 4.543 4.470 0.000 0.000 0.278 55 S C 0.199 174.799 174.600 0.000 0.000 1.186 55 S CA -1.274 56.926 58.200 0.000 0.000 0.836 55 S CB 1.457 64.657 63.200 -0.000 0.000 1.186 55 S HN -0.821 7.489 8.310 -0.000 0.000 0.499 56 I N 1.321 121.892 120.570 0.001 0.000 2.179 56 I HA -0.449 3.722 4.170 0.001 0.000 0.242 56 I C 1.653 177.770 176.117 0.001 0.000 1.088 56 I CA 1.903 63.203 61.300 0.001 0.000 1.357 56 I CB -0.647 37.354 38.000 0.001 0.000 1.051 56 I HN 0.451 8.662 8.210 0.001 0.000 0.409 57 E N -0.977 119.224 120.200 0.001 0.000 2.253 57 E HA -0.345 4.005 4.350 0.001 0.000 0.202 57 E C -0.012 176.589 176.600 0.000 0.000 1.014 57 E CA 2.488 58.888 56.400 0.000 0.000 0.823 57 E CB -0.684 29.016 29.700 0.000 0.000 0.736 57 E HN 0.092 8.453 8.360 0.000 0.000 0.478 58 A N -1.990 120.830 122.820 0.000 0.000 1.956 58 A HA -0.066 4.254 4.320 0.000 0.000 0.212 58 A C 0.902 178.486 177.584 0.001 0.000 1.188 58 A CA 2.058 54.096 52.037 0.000 0.000 0.675 58 A CB -0.071 18.929 19.000 0.000 0.000 0.845 58 A HN -0.330 7.660 8.150 0.000 0.160 0.455 59 A N -1.225 121.596 122.820 0.001 0.000 1.831 59 A HA -0.231 4.089 4.320 0.001 0.000 0.213 59 A C 1.585 179.170 177.584 0.001 0.000 1.223 59 A CA 2.396 54.434 52.037 0.001 0.000 0.604 59 A CB -0.490 18.511 19.000 0.001 0.000 0.878 59 A HN -0.905 7.145 8.150 0.001 0.101 0.450 60 M N -0.215 119.386 119.600 0.001 0.000 2.252 60 M HA -0.483 3.998 4.480 0.002 0.000 0.257 60 M C 2.001 178.301 176.300 0.001 0.000 1.077 60 M CA 3.392 58.693 55.300 0.001 0.000 1.066 60 M CB -0.452 32.149 32.600 0.001 0.000 1.380 60 M HN -0.412 7.878 8.290 0.001 0.000 0.412 61 R N -1.641 118.859 120.500 0.001 0.000 2.070 61 R HA -0.353 3.987 4.340 0.001 0.000 0.233 61 R C 2.286 178.587 176.300 0.001 0.000 1.137 61 R CA 3.941 60.041 56.100 0.001 0.000 0.945 61 R CB -0.118 30.182 30.300 0.001 0.000 0.845 61 R HN -0.567 7.662 8.270 0.001 0.042 0.430 62 M N -2.034 117.567 119.600 0.001 0.000 2.374 62 M HA -0.289 4.192 4.480 0.001 0.000 0.264 62 M C 2.485 178.786 176.300 0.002 0.000 1.067 62 M CA 3.744 59.044 55.300 0.001 0.000 1.103 62 M CB -0.285 32.315 32.600 0.001 0.000 1.402 62 M HN -0.276 8.015 8.290 0.001 0.000 0.444 63 I N -1.067 119.504 120.570 0.002 0.000 2.617 63 I HA -0.276 3.895 4.170 0.002 0.000 0.256 63 I C 2.098 178.216 176.117 0.002 0.000 1.167 63 I CA 0.929 62.230 61.300 0.002 0.000 1.469 63 I CB -1.828 36.173 38.000 0.002 0.000 1.098 63 I HN -0.324 7.728 8.210 0.002 0.159 0.436 64 E N 1.019 121.220 120.200 0.001 0.000 2.086 64 E HA -0.175 4.175 4.350 0.001 0.000 0.190 64 E C 1.742 178.343 176.600 0.001 0.000 0.975 64 E CA 2.848 59.249 56.400 0.001 0.000 0.813 64 E CB 0.315 30.015 29.700 0.001 0.000 0.768 64 E HN -0.089 8.138 8.360 0.001 0.134 0.457 65 G N -3.072 105.729 108.800 0.001 0.000 2.464 65 G HA2 -0.005 3.955 3.960 0.001 0.000 0.217 65 G HA3 -0.005 3.955 3.960 0.001 0.000 0.217 65 G C 1.007 175.908 174.900 0.001 0.000 1.138 65 G CA 1.516 46.616 45.100 0.001 0.000 0.793 65 G HN -0.214 8.076 8.290 0.001 0.000 0.539 66 T N 3.514 118.069 114.554 0.001 0.000 3.009 66 T HA -0.056 4.295 4.350 0.002 0.000 0.258 66 T C 0.170 174.871 174.700 0.002 0.000 1.063 66 T CA 2.934 65.035 62.100 0.002 0.000 1.139 66 T CB -0.131 68.738 68.868 0.002 0.000 0.890 66 T HN -0.341 7.779 8.240 0.001 0.121 0.471 67 A N -1.586 121.235 122.820 0.002 0.000 2.370 67 A HA 0.067 4.388 4.320 0.002 0.000 0.238 67 A C -1.196 176.388 177.584 0.001 0.000 1.289 67 A CA 0.568 52.606 52.037 0.002 0.000 0.885 67 A CB -0.310 18.691 19.000 0.002 0.000 0.961 67 A HN -0.437 7.606 8.150 0.002 0.108 0.499 68 R N -3.813 116.688 120.500 0.001 0.000 2.428 68 R HA 0.323 4.969 4.340 0.001 -0.305 0.193 68 R C 2.225 178.525 176.300 0.001 0.000 0.852 68 R CA 0.803 56.904 56.100 0.001 0.000 1.055 68 R CB 1.700 32.001 30.300 0.001 0.000 1.343 68 R HN -0.614 7.553 8.270 0.001 0.104 0.655 69 S N 1.797 117.497 115.700 0.001 0.000 2.500 69 S HA -0.248 4.222 4.470 0.001 0.000 0.239 69 S C 0.971 175.572 174.600 0.001 0.000 0.989 69 S CA 3.031 61.231 58.200 0.001 0.000 0.951 69 S CB -0.129 63.072 63.200 0.001 0.000 0.759 69 S HN -0.350 7.961 8.310 0.001 0.000 0.523 70 M N -2.326 117.275 119.600 0.001 0.000 2.501 70 M HA -0.002 4.479 4.480 0.001 0.000 0.261 70 M C 0.366 176.666 176.300 0.001 0.000 1.129 70 M CA 1.038 56.339 55.300 0.001 0.000 1.126 70 M CB 1.256 33.857 32.600 0.001 0.000 1.359 70 M HN -0.252 7.974 8.290 0.001 0.065 0.471 71 G N -2.103 106.698 108.800 0.001 0.000 2.367 71 G HA2 -0.255 3.706 3.960 0.001 0.000 0.181 71 G HA3 -0.255 3.706 3.960 0.001 0.000 0.181 71 G C -0.975 173.926 174.900 0.001 0.000 1.000 71 G CA -0.334 44.767 45.100 0.001 0.000 0.693 71 G HN -0.313 7.855 8.290 0.001 0.123 0.480 72 I N 0.213 120.783 120.570 0.001 0.000 2.581 72 I HA 0.056 4.556 4.170 0.001 -0.330 0.288 72 I C -1.233 174.885 176.117 0.001 0.000 1.047 72 I CA 0.632 61.933 61.300 0.001 0.000 1.374 72 I CB 0.824 38.825 38.000 0.001 0.000 1.423 72 I HN -0.619 7.591 8.210 0.001 0.000 0.549 73 V N 4.277 124.192 119.914 0.001 0.000 3.284 73 V HA 0.352 4.473 4.120 0.001 0.000 0.309 73 V C -1.823 174.272 176.094 0.001 0.000 1.190 73 V CA -3.096 59.204 62.300 0.001 0.000 1.038 73 V CB 3.717 35.541 31.823 0.001 0.000 1.198 73 V HN 0.107 8.298 8.190 0.001 0.000 0.465 74 V N 1.982 121.897 119.914 0.001 0.000 2.668 74 V HA 0.302 4.701 4.120 0.001 -0.279 0.304 74 V C -1.512 174.582 176.094 0.001 0.000 1.071 74 V CA -1.977 60.323 62.300 0.001 0.000 0.894 74 V CB 3.047 34.871 31.823 0.001 0.000 1.008 74 V HN 0.052 8.243 8.190 0.001 0.000 0.425 75 E N 9.131 129.332 120.200 0.001 0.000 1.963 75 E HA 0.103 4.453 4.350 0.001 0.000 0.274 75 E C -0.791 175.809 176.600 0.001 0.000 1.061 75 E CA -1.077 55.323 56.400 0.001 0.000 0.847 75 E CB 0.221 29.922 29.700 0.001 0.000 1.083 75 E HN -0.167 8.194 8.360 0.001 0.000 0.402 76 D N 0.000 120.401 120.400 0.001 0.000 6.856 76 D HA 0.000 4.641 4.640 0.001 0.000 0.175 76 D CA 0.000 54.001 54.000 0.001 0.000 0.868 76 D CB 0.000 40.800 40.800 0.001 0.000 0.688 76 D HN 0.000 8.370 8.370 0.001 0.000 0.683