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 1t2m_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKEPEIITVT LKKQNGMGLS IVAAKGAGQD KLGIYVKSVV KGGAADVDGR DATA SEQUENCE LAAGDQLLSV DGRSLVGLSQ ERAAELMTRT SSVVTLEVAK QGA 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 4.483 4.480 0.005 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 K N 3.299 123.703 120.400 0.007 0.000 2.368 2 K HA 0.153 4.478 4.320 0.007 0.000 0.282 2 K C -0.369 176.238 176.600 0.012 0.000 1.035 2 K CA 0.169 56.462 56.287 0.009 0.000 0.973 2 K CB 0.373 32.878 32.500 0.010 0.000 0.957 2 K HN 0.095 8.350 8.250 0.007 0.000 0.474 3 E N 3.504 123.710 120.200 0.011 0.000 2.593 3 E HA 0.357 4.715 4.350 0.014 0.000 0.232 3 E C -1.917 174.691 176.600 0.014 0.000 1.026 3 E CA -1.607 54.800 56.400 0.012 0.000 0.772 3 E CB 0.575 30.281 29.700 0.009 0.000 1.310 3 E HN 0.077 8.442 8.360 0.010 0.000 0.413 4 P HA 0.107 4.594 4.420 0.019 -0.056 0.293 4 P C -1.217 176.093 177.300 0.016 0.000 1.298 4 P CA -0.503 62.610 63.100 0.020 0.000 0.757 4 P CB 1.499 33.218 31.700 0.031 0.000 1.262 5 E N -0.408 119.802 120.200 0.016 0.000 2.235 5 E HA 0.296 4.652 4.350 0.010 0.000 0.252 5 E C -1.059 175.548 176.600 0.011 0.000 0.886 5 E CA -0.907 55.501 56.400 0.012 0.000 0.767 5 E CB 1.508 31.214 29.700 0.010 0.000 1.205 5 E HN -0.073 8.299 8.360 0.020 0.000 0.421 6 I N 6.544 127.119 120.570 0.008 0.000 2.331 6 I HA 0.533 4.941 4.170 0.005 -0.235 0.292 6 I C -0.042 176.076 176.117 0.001 0.000 0.998 6 I CA -0.605 60.697 61.300 0.004 0.000 1.267 6 I CB 0.564 38.564 38.000 0.000 0.000 1.386 6 I HN 0.448 8.663 8.210 0.008 0.000 0.476 7 I N 2.909 123.479 120.570 -0.000 0.000 2.656 7 I HA 0.553 4.722 4.170 -0.002 0.000 0.292 7 I C -2.004 174.111 176.117 -0.004 0.000 1.144 7 I CA -1.465 59.834 61.300 -0.001 0.000 1.038 7 I CB 3.963 41.964 38.000 0.001 0.000 1.244 7 I HN 0.764 8.973 8.210 -0.000 0.000 0.420 8 T N 6.872 121.423 114.554 -0.005 0.000 2.723 8 T HA 0.022 4.497 4.350 -0.009 -0.130 0.297 8 T C -0.811 173.886 174.700 -0.005 0.000 0.925 8 T CA 0.672 62.768 62.100 -0.007 0.000 1.030 8 T CB 0.190 69.054 68.868 -0.007 0.000 0.905 8 T HN 0.097 8.335 8.240 -0.004 0.000 0.502 9 V N 7.286 127.197 119.914 -0.005 0.000 2.630 9 V HA 0.337 4.455 4.120 -0.003 0.000 0.305 9 V C -1.895 174.197 176.094 -0.004 0.000 1.046 9 V CA -2.504 59.794 62.300 -0.003 0.000 0.934 9 V CB 2.976 34.798 31.823 -0.002 0.000 1.003 9 V HN 1.005 9.078 8.190 -0.006 0.113 0.451 10 T N 7.979 122.531 114.554 -0.003 0.000 2.833 10 T HA 0.204 4.552 4.350 -0.004 0.000 0.297 10 T C -1.336 173.363 174.700 -0.002 0.000 1.015 10 T CA -0.315 61.783 62.100 -0.003 0.000 0.963 10 T CB 0.136 69.002 68.868 -0.003 0.000 0.955 10 T HN 0.120 8.358 8.240 -0.002 0.000 0.449 11 L N 5.791 127.012 121.223 -0.003 0.000 2.309 11 L HA 0.442 4.781 4.340 -0.001 0.000 0.261 11 L C -1.901 174.967 176.870 -0.002 0.000 1.021 11 L CA -1.261 53.578 54.840 -0.002 0.000 0.823 11 L CB 3.913 45.971 42.059 -0.001 0.000 1.366 11 L HN 0.257 8.485 8.230 -0.003 0.000 0.423 12 K N -0.415 119.984 120.400 -0.001 0.000 2.210 12 K HA 0.624 5.098 4.320 -0.002 -0.154 0.236 12 K C -0.267 176.333 176.600 -0.001 0.000 1.016 12 K CA -1.660 54.626 56.287 -0.001 0.000 0.913 12 K CB 2.204 34.704 32.500 -0.001 0.000 1.141 12 K HN 0.204 8.453 8.250 -0.001 0.000 0.462 13 K N 1.319 121.718 120.400 -0.001 0.000 2.293 13 K HA 0.154 4.474 4.320 -0.001 0.000 0.267 13 K C -0.225 176.375 176.600 -0.000 0.000 1.010 13 K CA -0.564 55.722 56.287 -0.001 0.000 0.875 13 K CB 0.480 32.979 32.500 -0.001 0.000 1.106 13 K HN -0.263 7.986 8.250 -0.001 0.000 0.450 14 Q N 2.942 122.742 119.800 0.000 0.000 2.226 14 Q HA -0.002 4.338 4.340 0.000 0.000 0.199 14 Q C 0.254 176.254 176.000 0.000 0.000 0.945 14 Q CA 1.637 57.440 55.803 0.000 0.000 0.861 14 Q CB 0.788 29.526 28.738 0.000 0.000 0.953 14 Q HN 0.411 8.681 8.270 0.000 0.000 0.490 15 N N -2.940 115.760 118.700 0.000 0.000 2.570 15 N HA -0.002 4.738 4.740 0.000 0.000 0.261 15 N C -1.039 174.471 175.510 0.001 0.000 1.540 15 N CA -0.216 52.834 53.050 0.001 0.000 0.959 15 N CB 0.764 39.251 38.487 0.001 0.000 1.449 15 N HN -0.159 8.221 8.380 0.001 0.000 0.519 16 G N 0.228 109.029 108.800 0.001 0.000 2.466 16 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 16 G HA3 -0.231 3.730 3.960 0.001 0.000 0.218 16 G C -2.009 172.892 174.900 0.001 0.000 1.237 16 G CA -0.500 44.600 45.100 0.001 0.000 0.954 16 G HN -0.413 7.877 8.290 0.000 0.000 0.580 17 M N 2.075 121.676 119.600 0.001 0.000 2.031 17 M HA 0.271 4.752 4.480 0.002 0.000 0.273 17 M C -0.316 175.986 176.300 0.003 0.000 0.904 17 M CA -0.503 54.798 55.300 0.002 0.000 0.963 17 M CB 2.104 34.705 32.600 0.001 0.000 1.707 17 M HN 0.014 8.305 8.290 0.002 0.000 0.427 18 G N 4.737 113.540 108.800 0.004 0.000 3.008 18 G HA2 0.098 4.061 3.960 0.005 0.000 0.272 18 G HA3 0.098 4.061 3.960 0.004 0.000 0.272 18 G C -1.858 173.045 174.900 0.006 0.000 0.764 18 G CA -0.243 44.860 45.100 0.005 0.000 2.029 18 G HN 0.544 8.836 8.290 0.003 0.000 0.587 19 L N -1.490 119.737 121.223 0.007 0.000 2.591 19 L HA 0.345 4.753 4.340 0.010 -0.062 0.257 19 L C -1.903 174.975 176.870 0.013 0.000 0.935 19 L CA -0.432 54.414 54.840 0.010 0.000 0.873 19 L CB 3.178 45.243 42.059 0.010 0.000 1.397 19 L HN -0.487 7.705 8.230 0.007 0.042 0.414 20 S N 1.234 116.943 115.700 0.016 0.000 2.586 20 S HA 0.254 4.734 4.470 0.017 0.000 0.274 20 S C -0.385 174.232 174.600 0.029 0.000 1.281 20 S CA -0.019 58.193 58.200 0.020 0.000 1.035 20 S CB 1.079 64.290 63.200 0.019 0.000 0.962 20 S HN 0.272 8.476 8.310 0.016 0.116 0.512 21 I N -2.882 117.707 120.570 0.031 0.000 3.074 21 I HA 0.987 5.384 4.170 0.058 -0.193 0.310 21 I C -1.745 174.405 176.117 0.055 0.000 1.153 21 I CA -2.339 58.987 61.300 0.043 0.000 0.993 21 I CB 4.754 42.769 38.000 0.025 0.000 1.237 21 I HN -0.128 8.097 8.210 0.026 0.000 0.443 22 V N -0.476 119.490 119.914 0.086 0.000 2.969 22 V HA 0.395 4.749 4.120 0.068 -0.194 0.304 22 V C -2.546 173.627 176.094 0.133 0.000 1.192 22 V CA -2.321 60.041 62.300 0.103 0.000 0.962 22 V CB 3.811 35.702 31.823 0.114 0.000 1.045 22 V HN 0.495 8.745 8.190 0.100 0.000 0.428 23 A N 7.197 130.075 122.820 0.097 0.000 2.511 23 A HA 0.754 5.331 4.320 0.068 -0.215 0.340 23 A C -1.838 175.818 177.584 0.119 0.000 1.396 23 A CA -1.442 50.645 52.037 0.084 0.000 0.887 23 A CB 0.377 19.397 19.000 0.034 0.000 1.145 23 A HN 0.477 8.671 8.150 0.074 0.000 0.497 24 A N 3.513 126.470 122.820 0.228 0.000 2.524 24 A HA 0.513 4.901 4.320 0.114 0.000 0.286 24 A C -2.623 175.124 177.584 0.272 0.000 1.203 24 A CA -1.347 50.805 52.037 0.192 0.000 0.736 24 A CB 2.809 21.880 19.000 0.118 0.000 1.322 24 A HN -0.193 8.175 8.150 0.364 0.000 0.424 25 K N -1.951 118.543 120.400 0.157 0.000 2.336 25 K HA 0.652 5.191 4.320 0.196 -0.102 0.238 25 K C -0.577 176.088 176.600 0.109 0.000 1.040 25 K CA -1.706 54.669 56.287 0.147 0.000 0.949 25 K CB 1.930 34.475 32.500 0.074 0.000 1.231 25 K HN -0.063 8.243 8.250 0.093 0.000 0.487 26 G N -1.579 107.278 108.800 0.096 0.000 2.894 26 G HA2 0.081 4.035 3.960 -0.010 0.000 0.164 26 G HA3 0.081 4.081 3.960 0.067 0.000 0.164 26 G C -2.186 172.736 174.900 0.037 0.000 1.180 26 G CA 0.595 45.721 45.100 0.044 0.000 0.997 26 G HN -0.305 8.044 8.290 0.099 0.000 0.572 27 A N 0.676 123.517 122.820 0.035 0.000 2.325 27 A HA 0.336 4.668 4.320 0.021 0.000 0.333 27 A C 0.444 178.049 177.584 0.034 0.000 1.155 27 A CA -0.659 51.394 52.037 0.026 0.000 0.814 27 A CB 0.564 19.572 19.000 0.014 0.000 1.206 27 A HN 0.223 8.397 8.150 0.040 0.000 0.482 28 G N 0.034 108.849 108.800 0.025 0.000 2.212 28 G HA2 -0.219 3.752 3.960 0.018 0.000 0.267 28 G HA3 -0.219 3.755 3.960 0.023 0.000 0.267 28 G C -0.423 174.495 174.900 0.029 0.000 1.002 28 G CA 0.318 45.432 45.100 0.024 0.000 0.729 28 G HN 0.266 8.568 8.290 0.020 0.000 0.517 29 Q N -0.360 119.461 119.800 0.036 0.000 2.406 29 Q HA 0.161 4.518 4.340 0.028 0.000 0.244 29 Q C -1.890 174.133 176.000 0.039 0.000 0.884 29 Q CA -0.293 55.534 55.803 0.040 0.000 0.813 29 Q CB 1.920 30.695 28.738 0.061 0.000 1.368 29 Q HN -0.394 7.839 8.270 0.036 0.058 0.439 30 D N 3.929 124.345 120.400 0.026 0.000 2.434 30 D HA 0.021 4.677 4.640 0.027 0.000 0.232 30 D C -0.884 175.429 176.300 0.023 0.000 1.166 30 D CA 0.929 54.944 54.000 0.023 0.000 0.830 30 D CB 0.165 40.974 40.800 0.016 0.000 0.960 30 D HN 0.259 8.642 8.370 0.021 0.000 0.497 31 K N -2.013 118.404 120.400 0.027 0.000 2.082 31 K HA 0.317 4.647 4.320 0.017 0.000 0.246 31 K C -2.031 174.590 176.600 0.034 0.000 1.061 31 K CA -2.143 54.156 56.287 0.020 0.000 0.952 31 K CB 1.843 34.345 32.500 0.004 0.000 1.513 31 K HN -0.594 7.571 8.250 0.034 0.106 0.631 32 L N -1.332 119.901 121.223 0.017 0.000 2.388 32 L HA 0.335 4.840 4.340 0.079 -0.117 0.267 32 L C -0.154 176.691 176.870 -0.041 0.000 0.995 32 L CA -0.818 54.039 54.840 0.028 0.000 0.864 32 L CB 1.680 43.757 42.059 0.030 0.000 1.216 32 L HN 0.077 8.390 8.230 0.000 -0.083 0.430 33 G N 3.473 112.198 108.800 -0.125 0.000 2.476 33 G HA2 0.499 4.313 3.960 -0.243 0.000 0.286 33 G HA3 0.499 4.110 3.960 -0.582 0.000 0.286 33 G C -1.619 172.991 174.900 -0.484 0.000 1.177 33 G CA -1.345 43.528 45.100 -0.378 0.000 0.870 33 G HN 0.187 8.464 8.290 -0.021 0.000 0.528 34 I N 1.757 122.101 120.570 -0.376 0.000 2.260 34 I HA 0.256 4.545 4.170 -0.125 -0.194 0.297 34 I C -0.126 175.834 176.117 -0.261 0.000 1.143 34 I CA -2.657 58.508 61.300 -0.224 0.000 1.271 34 I CB -2.610 35.321 38.000 -0.115 0.000 1.461 34 I HN -0.456 7.565 8.210 -0.316 0.000 0.530 35 Y N 6.846 127.146 120.300 -0.000 0.000 2.304 35 Y HA 0.019 4.701 4.550 -0.000 -0.132 0.327 35 Y C 0.105 176.005 175.900 -0.000 0.000 1.209 35 Y CA -0.692 57.408 58.100 -0.000 0.000 1.299 35 Y CB 1.306 39.766 38.460 -0.000 0.000 1.249 35 Y HN 0.863 9.160 8.280 0.029 0.000 0.519 36 V N 2.737 122.744 119.914 0.155 0.000 2.353 36 V HA 0.029 4.338 4.120 0.067 -0.149 0.264 36 V C 0.443 176.584 176.094 0.079 0.000 1.049 36 V CA -0.048 62.304 62.300 0.086 0.000 0.896 36 V CB -1.091 30.765 31.823 0.055 0.000 1.025 36 V HN 0.764 8.927 8.190 0.179 0.135 0.475 37 K N 8.305 128.742 120.400 0.063 0.000 2.057 37 K HA -0.194 4.149 4.320 0.039 0.000 0.206 37 K C -0.120 176.496 176.600 0.027 0.000 1.050 37 K CA 2.317 58.628 56.287 0.040 0.000 0.935 37 K CB 0.457 32.976 32.500 0.033 0.000 0.715 37 K HN 0.312 8.498 8.250 0.061 0.102 0.439 38 S N -6.046 109.669 115.700 0.025 0.000 2.636 38 S HA 0.087 4.568 4.470 0.018 0.000 0.266 38 S C -2.792 171.817 174.600 0.016 0.000 1.147 38 S CA -0.600 57.611 58.200 0.018 0.000 0.815 38 S CB 1.189 64.397 63.200 0.013 0.000 1.119 38 S HN -0.685 7.642 8.310 0.028 0.000 0.470 39 V N 2.397 122.319 119.914 0.013 0.000 2.483 39 V HA 0.150 4.277 4.120 0.011 0.000 0.297 39 V C -1.079 175.020 176.094 0.008 0.000 1.027 39 V CA -1.532 60.775 62.300 0.011 0.000 0.855 39 V CB 1.662 33.491 31.823 0.010 0.000 0.995 39 V HN 0.219 8.416 8.190 0.011 0.000 0.424 40 V N 8.061 127.979 119.914 0.007 0.000 2.585 40 V HA -0.171 3.953 4.120 0.006 0.000 0.296 40 V C -0.023 176.074 176.094 0.005 0.000 1.035 40 V CA 0.052 62.356 62.300 0.006 0.000 1.084 40 V CB 0.545 32.371 31.823 0.005 0.000 0.953 40 V HN 0.736 8.815 8.190 0.008 0.116 0.483 41 K N 8.859 129.262 120.400 0.004 0.000 2.447 41 K HA -0.233 4.256 4.320 0.004 -0.167 0.281 41 K C 0.891 177.493 176.600 0.003 0.000 1.031 41 K CA 1.719 58.008 56.287 0.004 0.000 1.019 41 K CB -0.192 32.310 32.500 0.003 0.000 0.918 41 K HN 0.388 8.641 8.250 0.004 0.000 0.476 42 G N 3.066 111.868 108.800 0.003 0.000 2.278 42 G HA2 -0.254 3.707 3.960 0.002 0.000 0.210 42 G HA3 -0.254 3.708 3.960 0.002 0.000 0.210 42 G C -0.215 174.686 174.900 0.002 0.000 1.000 42 G CA -0.480 44.622 45.100 0.002 0.000 0.635 42 G HN 0.339 8.631 8.290 0.003 0.000 0.495 43 G N -0.204 108.598 108.800 0.003 0.000 2.594 43 G HA2 -0.034 3.927 3.960 0.002 0.000 0.243 43 G HA3 -0.034 3.928 3.960 0.003 0.000 0.243 43 G C 0.106 175.008 174.900 0.003 0.000 1.229 43 G CA -0.834 44.268 45.100 0.003 0.000 0.843 43 G HN -0.641 7.582 8.290 0.003 0.069 0.578 44 A N 2.734 125.555 122.820 0.002 0.000 1.948 44 A HA -0.400 3.921 4.320 0.002 0.000 0.220 44 A C 2.059 179.644 177.584 0.002 0.000 1.177 44 A CA 3.254 55.292 52.037 0.002 0.000 0.636 44 A CB -0.114 18.887 19.000 0.001 0.000 0.815 44 A HN 0.708 8.859 8.150 0.002 0.000 0.449 45 A N -2.155 120.666 122.820 0.003 0.000 1.929 45 A HA -0.208 4.113 4.320 0.003 0.000 0.216 45 A C 2.203 179.789 177.584 0.004 0.000 1.176 45 A CA 2.779 54.818 52.037 0.003 0.000 0.628 45 A CB -1.065 17.938 19.000 0.004 0.000 0.816 45 A HN 0.060 8.200 8.150 0.003 0.012 0.444 46 D N -1.297 119.105 120.400 0.004 0.000 2.103 46 D HA -0.219 4.424 4.640 0.005 0.000 0.199 46 D C 2.094 178.396 176.300 0.004 0.000 0.978 46 D CA 2.633 56.635 54.000 0.004 0.000 0.829 46 D CB -0.202 40.601 40.800 0.004 0.000 0.981 46 D HN -0.196 8.089 8.370 0.004 0.088 0.464 47 V N -1.131 118.784 119.914 0.003 0.000 2.343 47 V HA -0.475 3.646 4.120 0.002 0.000 0.247 47 V C 1.983 178.079 176.094 0.002 0.000 1.051 47 V CA 3.100 65.402 62.300 0.002 0.000 1.036 47 V CB 0.061 31.886 31.823 0.002 0.000 0.654 47 V HN 0.121 8.313 8.190 0.003 0.000 0.451 48 D N -0.886 119.516 120.400 0.002 0.000 2.084 48 D HA -0.173 4.468 4.640 0.002 0.000 0.194 48 D C 0.789 177.090 176.300 0.003 0.000 0.990 48 D CA 2.614 56.615 54.000 0.002 0.000 0.826 48 D CB 0.733 41.534 40.800 0.002 0.000 0.971 48 D HN -0.599 7.772 8.370 0.002 0.000 0.453 49 G N -3.823 104.979 108.800 0.003 0.000 2.356 49 G HA2 -0.385 3.578 3.960 0.004 0.000 0.233 49 G HA3 -0.385 3.577 3.960 0.003 0.000 0.233 49 G C -0.330 174.572 174.900 0.004 0.000 1.105 49 G CA -0.005 45.097 45.100 0.004 0.000 0.861 49 G HN -0.422 7.870 8.290 0.003 0.000 0.493 50 R N -0.943 119.559 120.500 0.004 0.000 2.049 50 R HA 0.172 4.514 4.340 0.004 0.000 0.202 50 R C 0.019 176.323 176.300 0.006 0.000 1.306 50 R CA 0.681 56.784 56.100 0.004 0.000 1.107 50 R CB 1.300 31.602 30.300 0.003 0.000 0.996 50 R HN -0.336 7.937 8.270 0.004 0.000 0.469 51 L N -5.616 115.611 121.223 0.007 0.000 2.421 51 L HA 0.140 4.486 4.340 0.011 0.000 0.263 51 L C -1.485 175.392 176.870 0.012 0.000 1.122 51 L CA -0.360 54.486 54.840 0.010 0.000 0.804 51 L CB 0.752 42.817 42.059 0.009 0.000 1.150 51 L HN -0.215 8.018 8.230 0.006 0.000 0.457 52 A N -0.953 121.877 122.820 0.016 0.000 2.483 52 A HA 0.316 4.644 4.320 0.013 0.000 0.286 52 A C -1.441 176.157 177.584 0.022 0.000 1.207 52 A CA -1.595 50.451 52.037 0.016 0.000 0.764 52 A CB 2.434 21.443 19.000 0.015 0.000 1.341 52 A HN -0.160 8.001 8.150 0.019 0.000 0.428 53 A N -0.761 122.070 122.820 0.019 0.000 2.407 53 A HA -0.138 4.198 4.320 0.027 0.000 0.248 53 A C 0.769 178.369 177.584 0.027 0.000 1.082 53 A CA 0.032 52.082 52.037 0.022 0.000 0.785 53 A CB -0.018 18.991 19.000 0.015 0.000 1.020 53 A HN 0.033 8.192 8.150 0.015 0.000 0.489 54 G N 3.991 112.812 108.800 0.035 0.000 2.298 54 G HA2 -0.429 3.576 3.960 0.032 0.000 0.287 54 G HA3 -0.429 3.540 3.960 0.015 0.000 0.287 54 G C -1.560 173.379 174.900 0.064 0.000 1.075 54 G CA 0.287 45.407 45.100 0.034 0.000 0.960 54 G HN 0.482 8.795 8.290 0.039 0.000 0.502 55 D N -1.656 118.805 120.400 0.101 0.000 2.525 55 D HA 0.497 5.271 4.640 0.115 -0.065 0.249 55 D C -1.873 174.560 176.300 0.220 0.000 1.072 55 D CA -0.751 53.323 54.000 0.123 0.000 1.067 55 D CB 3.852 44.692 40.800 0.067 0.000 1.282 55 D HN -0.698 7.730 8.370 0.097 0.000 0.587 56 Q N -1.142 118.746 119.800 0.146 0.000 2.377 56 Q HA 0.360 4.653 4.340 -0.077 0.000 0.271 56 Q C -2.228 173.716 176.000 -0.093 0.000 1.077 56 Q CA -1.125 54.676 55.803 -0.003 0.000 0.820 56 Q CB 3.712 32.456 28.738 0.010 0.000 1.347 56 Q HN -0.048 8.281 8.270 0.098 0.000 0.444 57 L N 4.331 125.438 121.223 -0.194 0.000 2.356 57 L HA 0.629 5.136 4.340 -0.080 -0.215 0.277 57 L C -1.841 174.942 176.870 -0.145 0.000 0.996 57 L CA -1.310 53.455 54.840 -0.126 0.000 0.822 57 L CB 2.593 44.596 42.059 -0.093 0.000 1.256 57 L HN 0.263 8.191 8.230 -0.347 0.094 0.413 58 L N 4.027 125.194 121.223 -0.094 0.000 2.488 58 L HA 0.230 4.509 4.340 -0.103 0.000 0.186 58 L C -0.545 176.291 176.870 -0.057 0.000 1.124 58 L CA 0.380 55.172 54.840 -0.081 0.000 0.838 58 L CB 1.985 44.009 42.059 -0.059 0.000 1.107 58 L HN 0.274 8.462 8.230 -0.070 0.000 0.494 59 S N -2.087 113.588 115.700 -0.042 0.000 2.525 59 S HA 0.523 5.131 4.470 -0.031 -0.157 0.290 59 S C -1.400 173.183 174.600 -0.028 0.000 1.152 59 S CA -0.072 58.110 58.200 -0.031 0.000 1.072 59 S CB 1.661 64.847 63.200 -0.023 0.000 1.027 59 S HN -0.264 8.022 8.310 -0.040 0.000 0.500 60 V N 3.229 123.129 119.914 -0.024 0.000 2.488 60 V HA 0.457 4.777 4.120 -0.019 -0.212 0.293 60 V C -0.068 176.017 176.094 -0.015 0.000 1.027 60 V CA -1.519 60.769 62.300 -0.020 0.000 0.862 60 V CB 1.615 33.424 31.823 -0.022 0.000 1.008 60 V HN 0.459 8.512 8.190 -0.023 0.122 0.428 61 D N 8.906 129.298 120.400 -0.012 0.000 2.723 61 D HA -0.460 4.175 4.640 -0.009 0.000 0.236 61 D C 0.042 176.336 176.300 -0.010 0.000 1.138 61 D CA 1.525 55.519 54.000 -0.010 0.000 0.676 61 D CB -0.482 40.313 40.800 -0.009 0.000 1.069 61 D HN 1.072 9.305 8.370 -0.013 0.129 0.430 62 G N -5.062 103.731 108.800 -0.011 0.000 2.299 62 G HA2 -0.482 3.472 3.960 -0.010 0.000 0.237 62 G HA3 -0.482 3.473 3.960 -0.009 0.000 0.237 62 G C -0.070 174.823 174.900 -0.012 0.000 1.027 62 G CA -0.174 44.920 45.100 -0.010 0.000 0.619 62 G HN 0.449 8.722 8.290 -0.012 0.010 0.513 63 R N 0.406 120.899 120.500 -0.013 0.000 2.574 63 R HA 0.109 4.441 4.340 -0.013 0.000 0.266 63 R C -0.965 175.324 176.300 -0.019 0.000 1.157 63 R CA -0.691 55.400 56.100 -0.014 0.000 1.187 63 R CB 1.245 31.537 30.300 -0.014 0.000 1.179 63 R HN -0.326 7.754 8.270 -0.013 0.183 0.600 64 S N -1.499 114.188 115.700 -0.020 0.000 2.647 64 S HA 0.424 5.030 4.470 -0.030 -0.154 0.300 64 S C 0.292 174.874 174.600 -0.029 0.000 1.129 64 S CA -0.653 57.531 58.200 -0.026 0.000 1.029 64 S CB 0.970 64.156 63.200 -0.023 0.000 1.007 64 S HN 0.084 8.383 8.310 -0.018 0.000 0.484 65 L N 9.690 130.889 121.223 -0.040 0.000 2.990 65 L HA 0.199 4.519 4.340 -0.033 0.000 0.231 65 L C -1.258 175.580 176.870 -0.054 0.000 1.341 65 L CA -0.892 53.922 54.840 -0.044 0.000 1.208 65 L CB -0.969 41.059 42.059 -0.051 0.000 1.571 65 L HN 0.976 9.179 8.230 -0.046 0.000 0.453 66 V N 1.424 121.313 119.914 -0.042 0.000 2.284 66 V HA -0.061 4.025 4.120 -0.057 0.000 0.260 66 V C 0.573 176.652 176.094 -0.026 0.000 1.084 66 V CA -1.101 61.175 62.300 -0.040 0.000 0.894 66 V CB -1.729 30.075 31.823 -0.032 0.000 1.119 66 V HN -0.610 7.477 8.190 -0.034 0.082 0.484 67 G N 6.908 115.693 108.800 -0.024 0.000 2.186 67 G HA2 -0.311 3.714 3.960 -0.004 0.000 0.130 67 G HA3 -0.311 3.644 3.960 -0.008 0.000 0.130 67 G C -1.565 173.330 174.900 -0.009 0.000 1.031 67 G CA -0.170 44.923 45.100 -0.011 0.000 0.697 67 G HN -0.032 8.237 8.290 -0.035 0.000 0.494 68 L N -0.813 120.401 121.223 -0.015 0.000 2.319 68 L HA 0.338 4.674 4.340 -0.007 0.000 0.267 68 L C -0.887 175.980 176.870 -0.006 0.000 1.011 68 L CA -1.549 53.284 54.840 -0.011 0.000 0.818 68 L CB 2.771 44.820 42.059 -0.017 0.000 1.316 68 L HN -0.844 7.372 8.230 -0.024 0.000 0.432 69 S N -0.863 114.836 115.700 -0.001 0.000 2.624 69 S HA 0.059 4.535 4.470 0.010 0.000 0.263 69 S C 0.692 175.294 174.600 0.004 0.000 1.287 69 S CA -0.943 57.260 58.200 0.005 0.000 0.990 69 S CB 1.839 65.043 63.200 0.006 0.000 0.950 69 S HN 0.027 8.336 8.310 -0.002 0.000 0.561 70 Q N 1.654 121.460 119.800 0.011 0.000 2.135 70 Q HA -0.411 3.934 4.340 0.009 0.000 0.204 70 Q C 2.203 178.206 176.000 0.005 0.000 0.981 70 Q CA 4.305 60.115 55.803 0.011 0.000 0.856 70 Q CB -0.159 28.590 28.738 0.019 0.000 0.902 70 Q HN 0.761 9.040 8.270 0.015 0.000 0.425 71 E N -1.149 119.054 120.200 0.005 0.000 2.051 71 E HA -0.323 4.029 4.350 0.003 0.000 0.192 71 E C 2.376 178.976 176.600 -0.000 0.000 0.991 71 E CA 3.219 59.621 56.400 0.003 0.000 0.799 71 E CB -0.485 29.216 29.700 0.003 0.000 0.748 71 E HN 0.416 8.768 8.360 0.007 0.012 0.449 72 R N -1.142 119.357 120.500 -0.002 0.000 2.083 72 R HA -0.288 4.049 4.340 -0.004 0.000 0.237 72 R C 2.438 178.734 176.300 -0.007 0.000 1.137 72 R CA 2.419 58.517 56.100 -0.005 0.000 0.951 72 R CB -0.583 29.714 30.300 -0.006 0.000 0.851 72 R HN -0.741 7.528 8.270 -0.000 0.000 0.434 73 A N -1.744 121.071 122.820 -0.010 0.000 1.855 73 A HA -0.181 4.129 4.320 -0.017 0.000 0.215 73 A C 2.004 179.582 177.584 -0.010 0.000 1.191 73 A CA 2.944 54.972 52.037 -0.014 0.000 0.613 73 A CB -0.801 18.186 19.000 -0.021 0.000 0.829 73 A HN -0.179 7.966 8.150 -0.008 0.000 0.442 74 A N -1.420 121.397 122.820 -0.005 0.000 1.908 74 A HA -0.319 3.999 4.320 -0.003 0.000 0.218 74 A C 1.937 179.519 177.584 -0.003 0.000 1.181 74 A CA 2.791 54.826 52.037 -0.002 0.000 0.627 74 A CB -0.655 18.346 19.000 0.002 0.000 0.818 74 A HN 0.240 8.388 8.150 -0.004 0.000 0.445 75 E N -1.319 118.879 120.200 -0.003 0.000 2.106 75 E HA -0.259 4.090 4.350 -0.002 0.000 0.192 75 E C 2.449 179.046 176.600 -0.004 0.000 0.984 75 E CA 2.729 59.128 56.400 -0.003 0.000 0.806 75 E CB -0.066 29.633 29.700 -0.002 0.000 0.750 75 E HN 0.084 8.329 8.360 -0.002 0.114 0.458 76 L N -1.439 119.780 121.223 -0.006 0.000 2.109 76 L HA -0.285 4.051 4.340 -0.006 0.000 0.207 76 L C 2.110 178.976 176.870 -0.007 0.000 1.086 76 L CA 2.900 57.736 54.840 -0.007 0.000 0.760 76 L CB 0.099 42.153 42.059 -0.010 0.000 0.910 76 L HN -0.263 7.858 8.230 -0.006 0.105 0.437 77 M N -2.460 117.135 119.600 -0.007 0.000 2.159 77 M HA -0.405 4.070 4.480 -0.008 0.000 0.263 77 M C 1.910 178.207 176.300 -0.005 0.000 1.063 77 M CA 3.900 59.196 55.300 -0.007 0.000 1.110 77 M CB 0.242 32.838 32.600 -0.007 0.000 1.374 77 M HN 0.199 8.484 8.290 -0.008 0.000 0.411 78 T N -1.587 112.965 114.554 -0.003 0.000 2.904 78 T HA -0.208 4.141 4.350 -0.002 0.000 0.267 78 T C 1.894 176.592 174.700 -0.003 0.000 1.059 78 T CA 2.706 64.804 62.100 -0.002 0.000 1.137 78 T CB -0.129 68.738 68.868 -0.001 0.000 0.879 78 T HN -0.576 7.650 8.240 -0.004 0.012 0.467 79 R N 2.263 122.761 120.500 -0.003 0.000 4.609 79 R HA 0.099 4.437 4.340 -0.003 0.000 0.235 79 R C -0.796 175.502 176.300 -0.004 0.000 1.836 79 R CA -0.442 55.657 56.100 -0.003 0.000 1.564 79 R CB -1.262 29.036 30.300 -0.003 0.000 1.382 79 R HN -0.620 7.556 8.270 -0.004 0.092 0.776 80 T N -3.379 111.173 114.554 -0.004 0.000 2.910 80 T HA 0.302 4.650 4.350 -0.004 0.000 0.287 80 T C -0.208 174.490 174.700 -0.003 0.000 1.050 80 T CA -2.151 59.947 62.100 -0.004 0.000 1.011 80 T CB 2.632 71.497 68.868 -0.005 0.000 1.195 80 T HN -0.514 7.636 8.240 -0.003 0.088 0.540 81 S N 1.419 117.117 115.700 -0.003 0.000 2.598 81 S HA 0.073 4.541 4.470 -0.002 0.000 0.267 81 S C 0.625 175.223 174.600 -0.003 0.000 1.189 81 S CA -0.092 58.106 58.200 -0.003 0.000 1.010 81 S CB 0.196 63.395 63.200 -0.003 0.000 1.084 81 S HN 0.346 8.654 8.310 -0.004 0.000 0.541 82 S N 0.316 116.015 115.700 -0.002 0.000 2.365 82 S HA -0.208 4.261 4.470 -0.002 0.000 0.225 82 S C -0.515 174.084 174.600 -0.002 0.000 1.039 82 S CA 2.753 60.952 58.200 -0.002 0.000 1.033 82 S CB 0.030 63.229 63.200 -0.002 0.000 0.887 82 S HN 0.208 8.517 8.310 -0.002 0.000 0.447 83 V N -0.336 119.576 119.914 -0.002 0.000 2.509 83 V HA -0.048 4.184 4.120 -0.002 -0.114 0.284 83 V C -0.358 175.734 176.094 -0.004 0.000 1.047 83 V CA -0.048 62.251 62.300 -0.003 0.000 0.952 83 V CB 0.897 32.719 31.823 -0.003 0.000 0.988 83 V HN -0.597 7.591 8.190 -0.002 0.000 0.469 84 V N 7.732 127.644 119.914 -0.004 0.000 2.447 84 V HA 0.408 4.761 4.120 -0.006 -0.236 0.292 84 V C -0.694 175.396 176.094 -0.006 0.000 1.021 84 V CA -1.692 60.605 62.300 -0.005 0.000 0.850 84 V CB 2.142 33.962 31.823 -0.005 0.000 1.005 84 V HN 1.185 9.262 8.190 -0.003 0.110 0.426 85 T N 9.425 123.975 114.554 -0.007 0.000 2.806 85 T HA 0.630 5.161 4.350 -0.006 -0.185 0.290 85 T C -0.819 173.875 174.700 -0.010 0.000 0.966 85 T CA -0.001 62.095 62.100 -0.008 0.000 1.060 85 T CB 1.025 69.888 68.868 -0.007 0.000 0.927 85 T HN -0.022 8.384 8.240 -0.007 -0.170 0.485 86 L N 5.617 126.834 121.223 -0.010 0.000 2.436 86 L HA 0.639 5.172 4.340 -0.018 -0.204 0.268 86 L C -1.882 174.979 176.870 -0.014 0.000 0.974 86 L CA -0.291 54.540 54.840 -0.014 0.000 0.826 86 L CB 4.449 46.500 42.059 -0.013 0.000 1.291 86 L HN 1.303 9.416 8.230 -0.008 0.112 0.406 87 E N 4.639 124.827 120.200 -0.019 0.000 2.035 87 E HA 0.527 5.017 4.350 -0.012 -0.148 0.271 87 E C -1.191 175.396 176.600 -0.021 0.000 0.953 87 E CA -1.419 54.971 56.400 -0.018 0.000 0.777 87 E CB 1.502 31.190 29.700 -0.019 0.000 1.104 87 E HN 0.434 8.780 8.360 -0.024 0.000 0.408 88 V N 6.204 126.111 119.914 -0.012 0.000 2.644 88 V HA 0.791 5.123 4.120 -0.016 -0.222 0.295 88 V C -1.293 174.802 176.094 0.001 0.000 1.053 88 V CA -1.626 60.669 62.300 -0.007 0.000 0.987 88 V CB 1.807 33.632 31.823 0.002 0.000 1.006 88 V HN 0.012 8.197 8.190 -0.008 0.000 0.472 89 A N 4.681 127.508 122.820 0.011 0.000 2.291 89 A HA 0.386 4.891 4.320 0.017 -0.175 0.311 89 A C -1.250 176.358 177.584 0.040 0.000 1.224 89 A CA -2.067 49.985 52.037 0.025 0.000 0.821 89 A CB 2.096 21.114 19.000 0.031 0.000 1.172 89 A HN 0.921 8.980 8.150 0.013 0.099 0.494 90 K N 5.800 126.218 120.400 0.030 0.000 2.294 90 K HA 0.121 4.647 4.320 0.031 -0.187 0.288 90 K C -0.224 176.396 176.600 0.033 0.000 1.072 90 K CA -0.233 56.071 56.287 0.029 0.000 0.960 90 K CB -1.229 31.283 32.500 0.019 0.000 1.043 90 K HN 0.297 8.437 8.250 0.022 0.123 0.455 91 Q N 3.121 122.945 119.800 0.041 0.000 2.816 91 Q HA 0.291 4.647 4.340 0.026 0.000 0.351 91 Q C -1.128 174.887 176.000 0.026 0.000 0.761 91 Q CA -1.048 54.778 55.803 0.037 0.000 0.852 91 Q CB 2.642 31.414 28.738 0.056 0.000 1.280 91 Q HN -0.329 7.969 8.270 0.047 0.000 0.513 92 G N -1.560 107.246 108.800 0.009 0.000 2.341 92 G HA2 0.000 4.034 3.960 -0.021 0.000 0.300 92 G HA3 0.000 3.957 3.960 -0.006 0.000 0.300 92 G C -2.454 172.428 174.900 -0.030 0.000 1.706 92 G CA 0.078 45.170 45.100 -0.012 0.000 0.916 92 G HN -0.159 8.136 8.290 0.009 0.000 0.716 93 A N 0.000 122.787 122.820 -0.054 0.000 2.254 93 A HA 0.000 4.296 4.320 -0.040 0.000 0.244 93 A CA 0.000 52.003 52.037 -0.057 0.000 0.836 93 A CB 0.000 18.951 19.000 -0.081 0.000 0.831 93 A HN 0.000 8.110 8.150 -0.066 0.000 0.486