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 1sw8_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADQLTEEQIA EFKEAFSLFD KDGDGTITTK ELGTVMRSLG QNPTEAELQD DATA SEQUENCE MINEVDADGD GTIDFPEFLT MMARKMKDT 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 A HA 0.000 4.306 4.320 -0.023 0.000 0.244 1 A C 0.000 177.567 177.584 -0.029 0.000 1.274 1 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 1 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 2 D N -2.588 117.796 120.400 -0.026 0.000 2.337 2 D HA -0.143 4.483 4.640 -0.022 0.000 0.194 2 D C -0.507 175.774 176.300 -0.032 0.000 1.448 2 D CA 1.739 55.724 54.000 -0.026 0.000 1.699 2 D CB -0.912 39.872 40.800 -0.027 0.000 1.398 2 D HN 0.379 8.736 8.370 -0.022 0.000 0.553 3 Q N -1.611 118.165 119.800 -0.040 0.000 2.074 3 Q HA 0.095 4.409 4.340 -0.043 0.000 0.265 3 Q C -1.393 174.571 176.000 -0.060 0.000 0.855 3 Q CA -0.458 55.315 55.803 -0.050 0.000 1.083 3 Q CB 1.676 30.379 28.738 -0.059 0.000 1.260 3 Q HN -0.375 7.763 8.270 -0.042 0.107 0.427 4 L N -7.936 113.259 121.223 -0.046 0.000 3.991 4 L HA -0.374 3.947 4.340 -0.032 0.000 0.437 4 L C -0.398 176.432 176.870 -0.067 0.000 1.138 4 L CA 1.169 55.982 54.840 -0.044 0.000 0.964 4 L CB -1.996 40.041 42.059 -0.035 0.000 1.867 4 L HN -0.115 8.093 8.230 -0.037 0.000 1.028 5 T N 0.061 114.568 114.554 -0.078 0.000 2.951 5 T HA -0.389 3.864 4.350 -0.161 0.000 0.268 5 T C 1.483 176.136 174.700 -0.080 0.000 1.073 5 T CA 5.250 67.284 62.100 -0.110 0.000 1.134 5 T CB 0.029 68.834 68.868 -0.104 0.000 0.884 5 T HN -0.008 8.159 8.240 -0.067 0.033 0.479 6 E N 1.339 121.510 120.200 -0.048 0.000 2.007 6 E HA -0.249 4.084 4.350 -0.027 0.000 0.194 6 E C 1.517 178.116 176.600 -0.003 0.000 0.999 6 E CA 3.994 60.379 56.400 -0.024 0.000 0.811 6 E CB -0.464 29.226 29.700 -0.018 0.000 0.762 6 E HN 0.282 8.600 8.360 -0.044 0.015 0.450 7 E N -2.471 117.729 120.200 0.000 0.000 2.118 7 E HA -0.371 3.998 4.350 0.031 0.000 0.195 7 E C 2.601 179.229 176.600 0.047 0.000 0.992 7 E CA 2.758 59.172 56.400 0.023 0.000 0.804 7 E CB -0.912 28.799 29.700 0.017 0.000 0.741 7 E HN 0.284 8.638 8.360 -0.010 0.000 0.458 8 Q N -0.349 119.458 119.800 0.011 0.000 1.990 8 Q HA -0.207 4.196 4.340 0.105 0.000 0.200 8 Q C 2.507 178.571 176.000 0.106 0.000 0.980 8 Q CA 2.421 58.236 55.803 0.020 0.000 0.832 8 Q CB 0.008 28.644 28.738 -0.171 0.000 0.897 8 Q HN -0.569 7.677 8.270 -0.029 0.007 0.427 9 I N -0.011 120.568 120.570 0.015 0.000 2.185 9 I HA -0.611 3.683 4.170 0.207 0.000 0.246 9 I C 2.091 178.334 176.117 0.209 0.000 1.088 9 I CA 3.314 64.683 61.300 0.114 0.000 1.347 9 I CB -1.340 36.663 38.000 0.005 0.000 1.041 9 I HN 0.646 8.687 8.210 -0.063 0.131 0.415 10 A N -1.011 121.891 122.820 0.138 0.000 1.869 10 A HA -0.509 3.880 4.320 0.115 0.000 0.218 10 A C 2.037 179.740 177.584 0.198 0.000 1.203 10 A CA 3.708 55.827 52.037 0.135 0.000 0.638 10 A CB -1.136 17.918 19.000 0.091 0.000 0.831 10 A HN 0.281 8.483 8.150 0.089 0.001 0.450 11 E N -1.009 119.329 120.200 0.230 0.000 2.046 11 E HA -0.255 4.207 4.350 0.187 0.000 0.190 11 E C 2.531 179.356 176.600 0.375 0.000 0.982 11 E CA 2.417 58.970 56.400 0.255 0.000 0.800 11 E CB 0.026 29.867 29.700 0.236 0.000 0.756 11 E HN -0.660 7.826 8.360 0.210 0.000 0.449 12 F N 0.226 120.340 119.950 0.273 0.000 2.236 12 F HA -0.375 4.455 4.527 0.505 0.000 0.302 12 F C 2.329 178.450 175.800 0.534 0.000 1.073 12 F CA 3.679 61.932 58.000 0.422 0.000 1.336 12 F CB -0.235 38.994 39.000 0.381 0.000 1.040 12 F HN 0.926 9.484 8.300 0.643 0.128 0.507 13 K N -0.508 120.238 120.400 0.577 0.000 1.984 13 K HA -0.326 4.465 4.320 0.786 0.000 0.209 13 K C 2.285 179.155 176.600 0.449 0.000 1.046 13 K CA 3.588 60.193 56.287 0.532 0.000 0.934 13 K CB -0.456 32.220 32.500 0.294 0.000 0.717 13 K HN 0.276 8.580 8.250 0.463 0.224 0.438 14 E N -1.523 118.845 120.200 0.281 0.000 2.107 14 E HA -0.271 4.184 4.350 0.175 0.000 0.191 14 E C 2.358 179.012 176.600 0.089 0.000 0.982 14 E CA 2.829 59.330 56.400 0.167 0.000 0.809 14 E CB -0.028 29.734 29.700 0.104 0.000 0.756 14 E HN -0.540 7.973 8.360 0.254 0.000 0.459 15 A N 0.193 123.070 122.820 0.095 0.000 1.873 15 A HA -0.208 3.949 4.320 -0.272 0.000 0.215 15 A C 1.771 179.267 177.584 -0.147 0.000 1.186 15 A CA 2.930 54.882 52.037 -0.141 0.000 0.616 15 A CB -0.759 18.197 19.000 -0.072 0.000 0.823 15 A HN 0.854 8.998 8.150 0.195 0.123 0.442 16 F N -1.010 118.948 119.950 0.014 0.000 2.135 16 F HA -0.500 4.038 4.527 0.020 0.000 0.300 16 F C 1.218 176.941 175.800 -0.129 0.000 1.074 16 F CA 2.483 60.417 58.000 -0.111 0.000 1.262 16 F CB -0.372 38.415 39.000 -0.354 0.000 1.013 16 F HN 0.585 8.985 8.300 0.398 0.139 0.489 17 S N -0.983 114.518 115.700 -0.331 0.000 2.365 17 S HA -0.422 3.656 4.470 -0.653 0.000 0.225 17 S C 0.999 175.351 174.600 -0.413 0.000 1.039 17 S CA 3.910 61.856 58.200 -0.424 0.000 1.033 17 S CB -0.156 62.943 63.200 -0.170 0.000 0.887 17 S HN -0.732 7.464 8.310 -0.015 0.105 0.447 18 L N -1.613 119.383 121.223 -0.378 0.000 2.007 18 L HA -0.311 3.858 4.340 -0.285 0.000 0.205 18 L C 1.467 178.131 176.870 -0.345 0.000 1.073 18 L CA 2.437 57.052 54.840 -0.375 0.000 0.744 18 L CB 0.090 41.883 42.059 -0.444 0.000 0.898 18 L HN -0.205 7.707 8.230 -0.372 0.095 0.435 19 F N -5.144 114.630 119.950 -0.293 0.000 2.141 19 F HA -0.346 4.004 4.527 -0.295 0.000 0.300 19 F C 1.326 176.890 175.800 -0.392 0.000 1.079 19 F CA 1.004 58.792 58.000 -0.353 0.000 1.264 19 F CB -0.445 38.300 39.000 -0.425 0.000 1.011 19 F HN -0.754 7.094 8.300 -0.753 0.000 0.487 20 D N -2.181 118.024 120.400 -0.325 0.000 2.483 20 D HA 0.158 4.836 4.640 -0.262 -0.196 0.220 20 D C -0.119 176.015 176.300 -0.277 0.000 1.173 20 D CA -0.708 53.064 54.000 -0.380 0.000 0.964 20 D CB -0.603 39.741 40.800 -0.759 0.000 1.046 20 D HN -0.238 7.648 8.370 -0.461 0.207 0.517 21 K N 2.967 123.258 120.400 -0.182 0.000 1.991 21 K HA -0.256 3.975 4.320 -0.149 0.000 0.207 21 K C 1.220 177.750 176.600 -0.116 0.000 1.045 21 K CA 1.669 57.874 56.287 -0.138 0.000 0.937 21 K CB 0.092 32.530 32.500 -0.102 0.000 0.720 21 K HN 0.250 8.595 8.250 -0.159 -0.190 0.438 22 D N -3.761 116.582 120.400 -0.096 0.000 2.104 22 D HA -0.226 4.378 4.640 -0.060 0.000 0.194 22 D C 0.913 177.169 176.300 -0.073 0.000 0.994 22 D CA 0.959 54.917 54.000 -0.069 0.000 0.830 22 D CB -0.381 40.388 40.800 -0.050 0.000 0.959 22 D HN -0.180 8.284 8.370 -0.095 -0.152 0.452 23 G N 0.988 109.730 108.800 -0.096 0.000 2.255 23 G HA2 -0.317 3.697 3.960 -0.161 0.000 0.239 23 G HA3 -0.317 3.592 3.960 -0.086 0.000 0.239 23 G C -0.888 174.003 174.900 -0.016 0.000 1.083 23 G CA 0.033 45.078 45.100 -0.092 0.000 0.826 23 G HN -0.117 8.104 8.290 -0.115 0.000 0.493 24 D N -0.945 119.460 120.400 0.008 0.000 2.479 24 D HA 0.078 4.746 4.640 0.046 0.000 0.218 24 D C 0.816 177.179 176.300 0.105 0.000 1.177 24 D CA -1.485 52.542 54.000 0.047 0.000 0.830 24 D CB 0.418 41.233 40.800 0.025 0.000 1.014 24 D HN -0.604 8.059 8.370 -0.011 -0.300 0.503 25 G N 0.501 109.409 108.800 0.180 0.000 2.234 25 G HA2 -0.463 3.944 3.960 0.648 0.000 0.260 25 G HA3 -0.463 3.655 3.960 0.264 0.000 0.260 25 G C -1.009 174.039 174.900 0.247 0.000 0.987 25 G CA 0.752 46.052 45.100 0.332 0.000 0.625 25 G HN -0.122 8.423 8.290 0.135 -0.174 0.532 26 T N 1.987 116.614 114.554 0.122 0.000 2.855 26 T HA 0.277 4.672 4.350 0.075 0.000 0.281 26 T C -1.339 173.356 174.700 -0.008 0.000 1.007 26 T CA -0.059 62.076 62.100 0.059 0.000 1.009 26 T CB 2.455 71.346 68.868 0.039 0.000 0.983 26 T HN 0.026 8.642 8.240 0.086 -0.325 0.455 27 I N 7.345 127.878 120.570 -0.062 0.000 2.307 27 I HA 0.097 4.506 4.170 -0.139 -0.322 0.287 27 I C -0.823 175.222 176.117 -0.120 0.000 1.054 27 I CA -1.496 59.712 61.300 -0.152 0.000 1.218 27 I CB -0.181 37.619 38.000 -0.332 0.000 1.398 27 I HN 0.013 8.192 8.210 -0.051 0.000 0.475 28 T N 9.281 123.782 114.554 -0.088 0.000 2.899 28 T HA 0.139 4.461 4.350 -0.047 0.000 0.295 28 T C 1.830 176.491 174.700 -0.066 0.000 1.033 28 T CA 1.516 63.579 62.100 -0.060 0.000 1.084 28 T CB 1.614 70.457 68.868 -0.043 0.000 0.979 28 T HN 0.018 8.514 8.240 -0.085 -0.307 0.532 29 T N 3.760 118.289 114.554 -0.042 0.000 2.684 29 T HA -0.563 3.769 4.350 -0.031 0.000 0.267 29 T C 1.679 176.359 174.700 -0.032 0.000 1.032 29 T CA 4.874 66.956 62.100 -0.030 0.000 1.155 29 T CB -0.164 68.696 68.868 -0.013 0.000 0.857 29 T HN 0.753 8.975 8.240 -0.030 0.000 0.457 30 K N 0.485 120.865 120.400 -0.034 0.000 2.002 30 K HA -0.285 4.022 4.320 -0.022 0.000 0.209 30 K C 2.368 178.941 176.600 -0.044 0.000 1.048 30 K CA 3.640 59.908 56.287 -0.032 0.000 0.930 30 K CB -0.482 32.000 32.500 -0.030 0.000 0.714 30 K HN 0.164 8.387 8.250 -0.033 0.006 0.438 31 E N -0.397 119.764 120.200 -0.065 0.000 2.187 31 E HA -0.414 3.891 4.350 -0.074 0.000 0.199 31 E C 2.250 178.801 176.600 -0.082 0.000 1.004 31 E CA 3.015 59.363 56.400 -0.086 0.000 0.813 31 E CB -0.493 29.135 29.700 -0.121 0.000 0.736 31 E HN -0.581 7.668 8.360 -0.067 0.071 0.468 32 L N -0.450 120.715 121.223 -0.096 0.000 2.007 32 L HA -0.231 4.039 4.340 -0.117 0.000 0.205 32 L C 1.763 178.643 176.870 0.016 0.000 1.073 32 L CA 2.724 57.521 54.840 -0.071 0.000 0.744 32 L CB -0.104 41.912 42.059 -0.072 0.000 0.898 32 L HN 0.005 8.064 8.230 -0.094 0.115 0.435 33 G N -3.592 105.212 108.800 0.006 0.000 2.470 33 G HA2 -0.355 3.626 3.960 0.035 0.000 0.220 33 G HA3 -0.355 3.611 3.960 0.010 0.000 0.220 33 G C 1.198 176.106 174.900 0.013 0.000 1.121 33 G CA 2.145 47.256 45.100 0.018 0.000 0.766 33 G HN 0.104 8.389 8.290 -0.009 0.000 0.553 34 T N 4.118 118.671 114.554 -0.002 0.000 2.701 34 T HA -0.366 3.975 4.350 -0.014 0.000 0.263 34 T C 1.579 176.277 174.700 -0.003 0.000 1.040 34 T CA 5.407 67.499 62.100 -0.013 0.000 1.147 34 T CB 0.013 68.860 68.868 -0.035 0.000 0.865 34 T HN 0.167 8.159 8.240 -0.013 0.240 0.426 35 V N 1.992 121.918 119.914 0.020 0.000 2.255 35 V HA -0.530 3.571 4.120 -0.032 0.000 0.247 35 V C 2.455 178.580 176.094 0.052 0.000 1.051 35 V CA 4.476 66.796 62.300 0.034 0.000 1.018 35 V CB -0.197 31.717 31.823 0.150 0.000 0.641 35 V HN -0.577 7.632 8.190 0.032 0.000 0.445 36 M N -2.612 117.040 119.600 0.086 0.000 2.116 36 M HA -0.413 4.124 4.480 0.095 0.000 0.255 36 M C 2.777 179.100 176.300 0.038 0.000 1.075 36 M CA 3.070 58.414 55.300 0.074 0.000 1.087 36 M CB -1.612 31.031 32.600 0.071 0.000 1.340 36 M HN -0.448 7.905 8.290 0.104 0.000 0.402 37 R N -1.145 119.368 120.500 0.022 0.000 2.091 37 R HA -0.243 4.246 4.340 0.011 -0.142 0.238 37 R C 2.552 178.852 176.300 -0.000 0.000 1.136 37 R CA 3.196 59.301 56.100 0.008 0.000 0.959 37 R CB -0.542 29.757 30.300 -0.002 0.000 0.856 37 R HN -0.413 7.780 8.270 0.021 0.089 0.437 38 S N -0.719 114.976 115.700 -0.009 0.000 2.462 38 S HA -0.203 4.252 4.470 -0.024 0.000 0.243 38 S C 0.784 175.377 174.600 -0.012 0.000 1.003 38 S CA 2.516 60.703 58.200 -0.022 0.000 0.970 38 S CB -0.381 62.791 63.200 -0.046 0.000 0.762 38 S HN -0.271 7.940 8.310 -0.009 0.094 0.510 39 L N -0.822 120.404 121.223 0.004 0.000 2.645 39 L HA 0.097 4.440 4.340 0.005 0.000 0.234 39 L C 1.024 177.900 176.870 0.010 0.000 1.165 39 L CA -0.330 54.517 54.840 0.012 0.000 0.944 39 L CB -0.237 41.840 42.059 0.030 0.000 1.149 39 L HN -0.453 7.591 8.230 0.013 0.194 0.446 40 G N -1.393 107.409 108.800 0.004 0.000 2.498 40 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.229 40 G HA3 -0.415 3.547 3.960 0.004 0.000 0.229 40 G C 0.001 174.905 174.900 0.007 0.000 1.156 40 G CA 0.494 45.596 45.100 0.003 0.000 0.680 40 G HN 0.667 8.763 8.290 -0.000 0.194 0.512 41 Q N 1.133 120.940 119.800 0.012 0.000 2.861 41 Q HA -0.175 4.173 4.340 0.012 0.000 0.240 41 Q C -0.554 175.453 176.000 0.012 0.000 1.162 41 Q CA 0.613 56.425 55.803 0.014 0.000 1.078 41 Q CB 0.525 29.276 28.738 0.022 0.000 1.349 41 Q HN -0.399 7.784 8.270 0.016 0.097 0.595 42 N N -1.608 117.100 118.700 0.012 0.000 2.666 42 N HA 0.250 4.995 4.740 0.008 0.000 0.253 42 N C -2.314 173.203 175.510 0.011 0.000 1.621 42 N CA -1.133 51.923 53.050 0.009 0.000 0.785 42 N CB 1.126 39.616 38.487 0.005 0.000 1.332 42 N HN 0.242 8.630 8.380 0.014 0.000 0.514 43 P HA 0.279 4.708 4.420 0.015 0.000 0.274 43 P C -1.146 176.162 177.300 0.013 0.000 1.256 43 P CA -0.441 62.669 63.100 0.017 0.000 0.795 43 P CB 0.571 32.286 31.700 0.025 0.000 1.038 44 T N -4.210 110.351 114.554 0.012 0.000 2.855 44 T HA 0.319 4.672 4.350 0.006 0.000 0.281 44 T C 0.836 175.542 174.700 0.009 0.000 1.007 44 T CA -2.099 60.006 62.100 0.008 0.000 1.009 44 T CB 2.688 71.560 68.868 0.007 0.000 0.983 44 T HN -0.109 8.139 8.240 0.014 0.000 0.455 45 E N 4.924 125.127 120.200 0.005 0.000 2.273 45 E HA -0.458 3.896 4.350 0.005 0.000 0.198 45 E C 0.760 177.364 176.600 0.006 0.000 1.002 45 E CA 2.700 59.102 56.400 0.004 0.000 0.828 45 E CB -0.908 28.791 29.700 -0.002 0.000 0.747 45 E HN 0.708 9.069 8.360 0.002 0.000 0.491 46 A N -0.321 122.503 122.820 0.006 0.000 1.835 46 A HA -0.225 4.099 4.320 0.006 0.000 0.215 46 A C 1.939 179.530 177.584 0.010 0.000 1.199 46 A CA 2.913 54.954 52.037 0.007 0.000 0.615 46 A CB -0.633 18.370 19.000 0.006 0.000 0.838 46 A HN 0.089 8.200 8.150 0.006 0.043 0.444 47 E N -1.633 118.575 120.200 0.012 0.000 2.118 47 E HA -0.297 4.061 4.350 0.014 0.000 0.195 47 E C 2.558 179.170 176.600 0.020 0.000 0.992 47 E CA 2.862 59.271 56.400 0.015 0.000 0.804 47 E CB -0.169 29.541 29.700 0.016 0.000 0.741 47 E HN -0.397 7.969 8.360 0.011 0.000 0.458 48 L N -2.032 119.203 121.223 0.021 0.000 2.291 48 L HA -0.135 4.226 4.340 0.036 0.000 0.214 48 L C 1.968 178.852 176.870 0.023 0.000 1.120 48 L CA 1.811 56.668 54.840 0.027 0.000 0.799 48 L CB -1.272 40.803 42.059 0.027 0.000 0.925 48 L HN -0.149 8.088 8.230 0.018 0.004 0.446 49 Q N 0.023 119.833 119.800 0.016 0.000 2.135 49 Q HA -0.445 3.902 4.340 0.011 0.000 0.204 49 Q C 1.723 177.732 176.000 0.016 0.000 0.981 49 Q CA 3.816 59.627 55.803 0.013 0.000 0.856 49 Q CB -0.406 28.337 28.738 0.009 0.000 0.902 49 Q HN 0.148 8.174 8.270 0.014 0.251 0.425 50 D N -0.872 119.538 120.400 0.017 0.000 2.183 50 D HA -0.196 4.453 4.640 0.015 0.000 0.203 50 D C 2.133 178.447 176.300 0.023 0.000 0.969 50 D CA 2.922 56.933 54.000 0.018 0.000 0.842 50 D CB 0.131 40.941 40.800 0.016 0.000 0.957 50 D HN -0.633 7.638 8.370 0.017 0.109 0.484 51 M N -0.810 118.808 119.600 0.029 0.000 2.081 51 M HA -0.293 4.207 4.480 0.034 0.000 0.261 51 M C 2.448 178.775 176.300 0.046 0.000 1.075 51 M CA 3.671 58.995 55.300 0.040 0.000 1.133 51 M CB 0.152 32.784 32.600 0.053 0.000 1.330 51 M HN -0.887 7.300 8.290 0.029 0.120 0.414 52 I N -2.306 118.290 120.570 0.044 0.000 2.145 52 I HA -0.635 3.570 4.170 0.059 0.000 0.244 52 I C 1.552 177.690 176.117 0.035 0.000 1.075 52 I CA 4.053 65.378 61.300 0.041 0.000 1.332 52 I CB -1.354 36.658 38.000 0.021 0.000 1.033 52 I HN 0.594 8.724 8.210 0.038 0.103 0.410 53 N N -1.359 117.357 118.700 0.026 0.000 2.223 53 N HA -0.374 4.378 4.740 0.020 0.000 0.185 53 N C 1.197 176.721 175.510 0.024 0.000 1.016 53 N CA 2.802 55.865 53.050 0.022 0.000 0.863 53 N CB -0.232 38.265 38.487 0.017 0.000 0.983 53 N HN -0.353 8.047 8.380 0.024 -0.006 0.429 54 E N -0.869 119.347 120.200 0.027 0.000 2.016 54 E HA -0.208 4.154 4.350 0.020 0.000 0.190 54 E C 1.760 178.378 176.600 0.030 0.000 0.985 54 E CA 2.538 58.953 56.400 0.025 0.000 0.802 54 E CB 0.291 30.005 29.700 0.023 0.000 0.762 54 E HN -0.449 7.790 8.360 0.029 0.138 0.448 55 V N -5.238 114.702 119.914 0.043 0.000 2.287 55 V HA -0.297 3.848 4.120 0.042 0.000 0.248 55 V C 0.939 177.065 176.094 0.052 0.000 1.053 55 V CA 2.328 64.661 62.300 0.055 0.000 1.027 55 V CB -0.324 31.555 31.823 0.093 0.000 0.646 55 V HN 0.001 8.114 8.190 0.049 0.107 0.447 56 D N 1.064 121.494 120.400 0.049 0.000 2.660 56 D HA -0.328 4.601 4.640 0.049 -0.259 0.253 56 D C -0.008 176.311 176.300 0.032 0.000 1.256 56 D CA 1.319 55.344 54.000 0.041 0.000 0.914 56 D CB 0.888 41.707 40.800 0.031 0.000 1.137 56 D HN -0.054 8.221 8.370 0.049 0.124 0.542 57 A N 7.507 130.347 122.820 0.033 0.000 1.909 57 A HA -0.144 4.189 4.320 0.021 0.000 0.210 57 A C 0.624 178.221 177.584 0.021 0.000 1.273 57 A CA 1.520 53.572 52.037 0.025 0.000 0.654 57 A CB 0.889 19.904 19.000 0.025 0.000 0.945 57 A HN -0.267 8.102 8.150 0.041 -0.195 0.471 58 D N -1.585 118.829 120.400 0.024 0.000 2.218 58 D HA -0.334 4.317 4.640 0.018 0.000 0.194 58 D C 1.049 177.359 176.300 0.017 0.000 1.007 58 D CA 1.177 55.189 54.000 0.021 0.000 0.879 58 D CB 0.122 40.937 40.800 0.024 0.000 0.918 58 D HN -0.572 7.935 8.370 0.030 -0.118 0.449 59 G N -0.548 108.263 108.800 0.019 0.000 3.391 59 G HA2 -0.375 3.731 3.960 0.016 0.000 0.683 59 G HA3 -0.375 3.593 3.960 0.013 0.000 0.683 59 G C -1.591 173.318 174.900 0.015 0.000 1.071 59 G CA 0.082 45.191 45.100 0.016 0.000 0.904 59 G HN -0.306 8.186 8.290 0.022 -0.189 0.452 60 D N 0.887 121.296 120.400 0.014 0.000 1.068 60 D HA -0.094 4.553 4.640 0.011 0.000 0.853 60 D C -0.075 176.232 176.300 0.011 0.000 0.459 60 D CA 0.546 54.554 54.000 0.013 0.000 1.343 60 D CB 1.009 41.818 40.800 0.014 0.000 1.269 60 D HN 0.548 9.194 8.370 0.015 -0.267 0.405 61 G N 0.091 108.899 108.800 0.013 0.000 2.462 61 G HA2 -0.199 3.769 3.960 0.014 0.000 0.124 61 G HA3 -0.199 3.766 3.960 0.009 0.000 0.124 61 G C -1.843 173.062 174.900 0.009 0.000 1.062 61 G CA 0.003 45.110 45.100 0.012 0.000 0.764 61 G HN 0.340 9.024 8.290 0.016 -0.384 0.485 62 T N -0.605 113.956 114.554 0.012 0.000 2.792 62 T HA 0.294 4.642 4.350 -0.004 0.000 0.303 62 T C -2.295 172.413 174.700 0.013 0.000 1.310 62 T CA -0.453 61.650 62.100 0.005 0.000 1.007 62 T CB 3.481 72.351 68.868 0.003 0.000 1.335 62 T HN -0.752 7.700 8.240 0.018 -0.201 0.504 63 I N -1.438 119.127 120.570 -0.008 0.000 3.205 63 I HA 0.630 4.982 4.170 0.052 -0.152 0.310 63 I C -0.733 175.389 176.117 0.008 0.000 1.089 63 I CA -2.238 59.064 61.300 0.004 0.000 1.023 63 I CB 2.277 40.241 38.000 -0.060 0.000 1.269 63 I HN 0.210 8.398 8.210 -0.036 0.000 0.512 64 D N -2.662 117.768 120.400 0.051 0.000 2.738 64 D HA 0.289 4.960 4.640 0.051 0.000 0.308 64 D C -0.078 176.332 176.300 0.182 0.000 1.311 64 D CA -0.448 53.606 54.000 0.091 0.000 0.799 64 D CB 2.558 43.427 40.800 0.114 0.000 1.332 64 D HN -0.313 8.119 8.370 0.104 0.000 0.441 65 F N 1.036 121.040 119.950 0.089 0.000 2.069 65 F HA -0.113 4.546 4.527 0.221 0.000 0.298 65 F C -0.587 175.318 175.800 0.175 0.000 1.113 65 F CA 5.427 63.495 58.000 0.115 0.000 1.214 65 F CB -2.140 36.803 39.000 -0.095 0.000 0.978 65 F HN 0.848 9.313 8.300 0.275 0.000 0.474 66 P HA -0.094 4.414 4.420 0.147 0.000 0.220 66 P C 1.408 178.801 177.300 0.155 0.000 1.152 66 P CA 2.281 65.483 63.100 0.169 0.000 0.812 66 P CB -0.509 31.244 31.700 0.088 0.000 0.792 67 E N -0.884 119.423 120.200 0.177 0.000 2.006 67 E HA -0.320 4.094 4.350 0.106 0.000 0.192 67 E C 2.166 178.900 176.600 0.224 0.000 0.993 67 E CA 3.230 59.724 56.400 0.156 0.000 0.808 67 E CB -0.488 29.291 29.700 0.133 0.000 0.764 67 E HN -0.335 8.061 8.360 0.186 0.076 0.449 68 F N 0.287 120.292 119.950 0.091 0.000 2.091 68 F HA -0.345 4.198 4.527 0.028 0.000 0.299 68 F C 1.681 177.617 175.800 0.226 0.000 1.103 68 F CA 2.284 60.345 58.000 0.101 0.000 1.228 68 F CB 0.000 39.005 39.000 0.008 0.000 0.984 68 F HN 0.493 8.904 8.300 0.392 0.125 0.477 69 L N -2.569 118.863 121.223 0.348 0.000 2.034 69 L HA -0.476 3.414 4.340 -0.750 0.000 0.217 69 L C 1.470 178.232 176.870 -0.179 0.000 1.077 69 L CA 4.071 58.809 54.840 -0.169 0.000 0.769 69 L CB -0.828 41.123 42.059 -0.181 0.000 0.890 69 L HN -0.385 8.143 8.230 0.497 0.000 0.435 70 T N 1.004 115.526 114.554 -0.053 0.000 2.708 70 T HA -0.450 3.850 4.350 -0.084 0.000 0.266 70 T C 1.516 176.172 174.700 -0.073 0.000 1.037 70 T CA 5.874 67.939 62.100 -0.057 0.000 1.146 70 T CB -0.312 68.550 68.868 -0.010 0.000 0.865 70 T HN -0.501 7.664 8.240 0.025 0.090 0.435 71 M N 2.257 121.819 119.600 -0.064 0.000 2.082 71 M HA -0.562 3.890 4.480 -0.048 0.000 0.258 71 M C 1.839 178.042 176.300 -0.161 0.000 1.071 71 M CA 4.073 59.314 55.300 -0.098 0.000 1.103 71 M CB -0.004 32.536 32.600 -0.100 0.000 1.307 71 M HN -0.615 7.591 8.290 -0.011 0.077 0.409 72 M N -1.757 117.684 119.600 -0.265 0.000 2.082 72 M HA -0.484 3.880 4.480 -0.193 0.000 0.258 72 M C 1.761 177.987 176.300 -0.124 0.000 1.071 72 M CA 3.528 58.709 55.300 -0.197 0.000 1.103 72 M CB -0.383 32.150 32.600 -0.112 0.000 1.307 72 M HN -0.073 8.000 8.290 -0.361 0.000 0.409 73 A N -1.385 121.345 122.820 -0.150 0.000 1.859 73 A HA -0.385 3.870 4.320 -0.107 0.000 0.217 73 A C 2.448 179.986 177.584 -0.077 0.000 1.198 73 A CA 3.246 55.212 52.037 -0.118 0.000 0.629 73 A CB -0.801 18.116 19.000 -0.138 0.000 0.830 73 A HN -0.024 8.006 8.150 -0.200 0.000 0.446 74 R N -2.997 117.460 120.500 -0.071 0.000 2.193 74 R HA -0.303 4.012 4.340 -0.042 0.000 0.229 74 R C 2.253 178.528 176.300 -0.041 0.000 1.110 74 R CA 2.155 58.227 56.100 -0.048 0.000 0.988 74 R CB -0.513 29.764 30.300 -0.038 0.000 0.871 74 R HN 0.548 8.648 8.270 -0.081 0.121 0.458 75 K N 0.570 120.939 120.400 -0.052 0.000 1.991 75 K HA -0.347 3.954 4.320 -0.031 0.000 0.212 75 K C 2.161 178.746 176.600 -0.026 0.000 1.049 75 K CA 3.354 59.617 56.287 -0.040 0.000 0.932 75 K CB -0.474 31.995 32.500 -0.053 0.000 0.717 75 K HN 0.155 8.167 8.250 -0.073 0.195 0.441 76 M N -2.415 117.168 119.600 -0.027 0.000 2.279 76 M HA -0.042 4.431 4.480 -0.011 0.000 0.264 76 M C 1.729 178.019 176.300 -0.017 0.000 1.062 76 M CA 2.676 57.966 55.300 -0.018 0.000 1.099 76 M CB -0.433 32.156 32.600 -0.018 0.000 1.394 76 M HN -0.644 7.624 8.290 -0.036 0.000 0.426 77 K N -0.144 120.243 120.400 -0.022 0.000 1.985 77 K HA -0.246 4.064 4.320 -0.017 0.000 0.210 77 K C 1.921 178.513 176.600 -0.013 0.000 1.047 77 K CA 2.400 58.676 56.287 -0.019 0.000 0.932 77 K CB 0.075 32.561 32.500 -0.023 0.000 0.716 77 K HN -0.592 7.502 8.250 -0.029 0.139 0.439 78 D N -1.704 118.689 120.400 -0.013 0.000 2.103 78 D HA -0.177 4.459 4.640 -0.007 0.000 0.190 78 D C 1.262 177.559 176.300 -0.005 0.000 0.997 78 D CA 2.292 56.288 54.000 -0.008 0.000 0.833 78 D CB 0.358 41.154 40.800 -0.007 0.000 0.961 78 D HN -0.288 8.072 8.370 -0.016 0.000 0.447 79 T N 0.000 114.551 114.554 -0.005 0.000 3.816 79 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 79 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 79 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 79 T HN 0.000 8.236 8.240 -0.007 0.000 0.658