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 1xg1_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHMEDSTTN ITKKQKWTVE ESEWVKAGVQ KYGEGNWAAI SKNYPFVNRT DATA SEQUENCE AVMIKDRWRT MKRLGMN 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.967 3.960 0.012 0.000 0.244 1 G C 0.000 174.917 174.900 0.029 0.000 0.946 1 G CA 0.000 45.109 45.100 0.014 0.000 0.502 2 S N 2.426 118.148 115.700 0.037 0.000 2.537 2 S HA -0.050 4.457 4.470 0.061 0.000 0.286 2 S C 0.823 175.487 174.600 0.106 0.000 1.299 2 S CA 0.474 58.709 58.200 0.059 0.000 1.067 2 S CB 0.573 63.796 63.200 0.039 0.000 0.864 2 S HN 0.121 8.448 8.310 0.028 0.000 0.494 3 H N 6.112 125.181 119.070 -0.002 0.000 2.353 3 H HA -0.220 4.334 4.556 -0.002 0.000 0.300 3 H C -0.597 174.730 175.328 -0.002 0.000 1.090 3 H CA 1.698 57.745 56.048 -0.002 0.000 1.327 3 H CB 0.693 30.454 29.762 -0.002 0.000 1.383 3 H HN 0.341 8.732 8.280 0.185 0.000 0.508 4 M N -3.487 116.125 119.600 0.019 0.000 2.331 4 M HA 0.098 4.561 4.480 -0.028 0.000 0.228 4 M C -0.791 175.489 176.300 -0.032 0.000 0.986 4 M CA -0.630 54.633 55.300 -0.062 0.000 0.972 4 M CB 0.735 33.219 32.600 -0.193 0.000 2.359 4 M HN -0.541 7.784 8.290 0.058 0.000 0.459 5 E N 4.927 125.120 120.200 -0.012 0.000 2.046 5 E HA -0.192 4.155 4.350 -0.004 0.000 0.190 5 E C 0.065 176.656 176.600 -0.016 0.000 0.982 5 E CA 1.952 58.347 56.400 -0.008 0.000 0.800 5 E CB 0.752 30.451 29.700 -0.001 0.000 0.756 5 E HN 0.975 9.332 8.360 -0.005 0.000 0.449 6 D N -5.024 115.364 120.400 -0.020 0.000 1.521 6 D HA 0.044 4.668 4.640 -0.027 0.000 0.712 6 D C -1.740 174.546 176.300 -0.022 0.000 0.743 6 D CA 1.325 55.312 54.000 -0.021 0.000 1.202 6 D CB 0.905 41.696 40.800 -0.014 0.000 1.434 6 D HN -0.540 7.818 8.370 -0.019 0.000 0.482 7 S N -1.365 114.326 115.700 -0.016 0.000 2.828 7 S HA 0.410 4.871 4.470 -0.016 0.000 0.240 7 S C -0.059 174.536 174.600 -0.008 0.000 0.912 7 S CA -0.594 57.599 58.200 -0.013 0.000 1.100 7 S CB 0.791 63.985 63.200 -0.009 0.000 1.271 7 S HN 0.118 8.421 8.310 -0.012 0.000 0.476 8 T N 3.435 117.985 114.554 -0.007 0.000 2.652 8 T HA -0.226 4.125 4.350 0.002 0.000 0.267 8 T C 0.500 175.203 174.700 0.005 0.000 1.039 8 T CA 2.644 64.745 62.100 0.002 0.000 1.153 8 T CB 0.206 69.080 68.868 0.010 0.000 0.863 8 T HN -0.429 7.802 8.240 -0.014 0.000 0.428 9 T N 1.473 116.030 114.554 0.005 0.000 2.832 9 T HA 0.082 4.438 4.350 0.011 0.000 0.296 9 T C 0.356 175.059 174.700 0.004 0.000 0.968 9 T CA -0.375 61.730 62.100 0.009 0.000 1.107 9 T CB 0.835 69.713 68.868 0.016 0.000 0.916 9 T HN -0.120 8.119 8.240 -0.002 0.000 0.517 10 N N 4.488 123.189 118.700 0.003 0.000 2.509 10 N HA -0.113 4.627 4.740 0.000 0.000 0.239 10 N C -0.411 175.102 175.510 0.005 0.000 1.215 10 N CA -0.085 52.965 53.050 0.000 0.000 0.882 10 N CB -1.707 36.777 38.487 -0.005 0.000 1.189 10 N HN 0.547 8.928 8.380 0.002 0.000 0.490 11 I N -6.390 114.188 120.570 0.013 0.000 3.806 11 I HA 0.259 4.445 4.170 0.027 0.000 0.321 11 I C 0.485 176.622 176.117 0.033 0.000 1.315 11 I CA -0.809 60.508 61.300 0.029 0.000 1.148 11 I CB -1.509 36.519 38.000 0.047 0.000 1.028 11 I HN -0.580 7.516 8.210 0.012 0.121 0.415 12 T N 0.067 114.632 114.554 0.018 0.000 2.852 12 T HA -0.226 4.135 4.350 0.018 0.000 0.256 12 T C 0.485 175.196 174.700 0.018 0.000 1.038 12 T CA 1.710 63.819 62.100 0.016 0.000 1.141 12 T CB -0.024 68.847 68.868 0.006 0.000 0.869 12 T HN 0.046 8.182 8.240 0.011 0.111 0.439 13 K N 1.924 122.331 120.400 0.012 0.000 2.218 13 K HA 0.026 4.352 4.320 0.010 0.000 0.276 13 K C -0.512 176.096 176.600 0.014 0.000 1.022 13 K CA -0.250 56.042 56.287 0.009 0.000 0.946 13 K CB 0.491 32.991 32.500 0.000 0.000 1.000 13 K HN -0.364 7.891 8.250 0.008 0.000 0.468 14 K N 3.155 123.563 120.400 0.015 0.000 5.393 14 K HA -0.391 3.939 4.320 0.016 0.000 0.381 14 K C -0.981 175.648 176.600 0.049 0.000 1.015 14 K CA 0.554 56.851 56.287 0.017 0.000 1.190 14 K CB -0.905 31.591 32.500 -0.007 0.000 1.752 14 K HN 0.357 8.614 8.250 0.012 0.000 0.409 15 Q N -2.533 117.313 119.800 0.076 0.000 0.567 15 Q HA -0.238 4.175 4.340 0.123 0.000 0.319 15 Q C -1.869 174.227 176.000 0.160 0.000 1.079 15 Q CA 1.219 57.111 55.803 0.148 0.000 0.350 15 Q CB 0.209 29.102 28.738 0.257 0.000 5.449 15 Q HN -0.035 8.268 8.270 0.055 0.000 0.341 16 K N -1.249 119.305 120.400 0.257 0.000 2.582 16 K HA 0.296 4.854 4.320 0.191 -0.123 0.259 16 K C -2.079 174.660 176.600 0.231 0.000 0.973 16 K CA -0.106 56.298 56.287 0.194 0.000 0.880 16 K CB 1.690 34.230 32.500 0.065 0.000 1.310 16 K HN 0.090 8.559 8.250 0.366 0.000 0.443 17 W N 3.550 124.838 121.300 -0.019 0.000 2.936 17 W HA 0.534 5.186 4.660 -0.012 0.000 0.338 17 W C 0.207 176.695 176.519 -0.051 0.000 1.121 17 W CA -0.787 56.544 57.345 -0.024 0.000 1.209 17 W CB 3.418 32.870 29.460 -0.014 0.000 1.420 17 W HN 0.223 8.603 8.180 0.332 0.000 0.516 18 T N -1.553 113.050 114.554 0.081 0.000 2.913 18 T HA 0.240 4.599 4.350 0.014 0.000 0.287 18 T C 1.481 176.173 174.700 -0.014 0.000 1.008 18 T CA -1.508 60.587 62.100 -0.008 0.000 1.067 18 T CB 2.436 71.241 68.868 -0.105 0.000 0.996 18 T HN 0.388 8.921 8.240 -0.013 -0.300 0.513 19 V N 3.548 123.445 119.914 -0.029 0.000 2.332 19 V HA -0.493 3.622 4.120 -0.008 0.000 0.248 19 V C 1.449 177.441 176.094 -0.169 0.000 1.055 19 V CA 4.053 66.326 62.300 -0.045 0.000 1.038 19 V CB 0.099 31.917 31.823 -0.009 0.000 0.651 19 V HN 0.567 8.752 8.190 -0.008 0.000 0.450 20 E N -0.974 119.057 120.200 -0.282 0.000 2.051 20 E HA -0.317 3.803 4.350 -0.383 0.000 0.192 20 E C 2.077 177.934 176.600 -1.238 0.000 0.991 20 E CA 3.254 59.321 56.400 -0.554 0.000 0.799 20 E CB -0.484 28.957 29.700 -0.431 0.000 0.748 20 E HN 0.401 8.638 8.360 -0.206 0.000 0.449 21 E N -0.992 118.544 120.200 -1.105 0.000 2.110 21 E HA -0.323 2.611 4.350 -2.359 0.000 0.193 21 E C 2.607 179.129 176.600 -0.130 0.000 0.988 21 E CA 2.827 58.614 56.400 -1.022 0.000 0.804 21 E CB -0.198 29.296 29.700 -0.343 0.000 0.745 21 E HN -0.642 7.303 8.360 -0.691 0.000 0.458 22 S N -0.448 115.251 115.700 -0.001 0.000 2.423 22 S HA -0.255 4.309 4.470 0.157 0.000 0.231 22 S C 2.026 176.637 174.600 0.019 0.000 1.014 22 S CA 3.808 62.058 58.200 0.083 0.000 0.965 22 S CB -0.432 62.800 63.200 0.053 0.000 0.785 22 S HN -0.184 7.965 8.310 -0.089 0.108 0.495 23 E N 2.349 122.473 120.200 -0.127 0.000 2.106 23 E HA -0.197 4.169 4.350 0.026 0.000 0.192 23 E C 2.034 178.668 176.600 0.056 0.000 0.984 23 E CA 2.560 58.934 56.400 -0.044 0.000 0.806 23 E CB -0.446 29.211 29.700 -0.073 0.000 0.750 23 E HN -0.322 7.722 8.360 -0.286 0.145 0.458 24 W N -1.590 119.685 121.300 -0.042 0.000 2.358 24 W HA -0.233 4.246 4.660 -0.302 0.000 0.303 24 W C 2.343 178.673 176.519 -0.314 0.000 1.208 24 W CA 2.381 59.557 57.345 -0.282 0.000 1.274 24 W CB -1.160 28.032 29.460 -0.447 0.000 1.138 24 W HN -0.182 7.762 8.180 -0.393 0.000 0.515 25 V N -2.023 118.046 119.914 0.259 0.000 2.392 25 V HA -0.488 3.676 4.120 0.073 0.000 0.249 25 V C 1.611 177.552 176.094 -0.255 0.000 1.059 25 V CA 4.227 66.575 62.300 0.081 0.000 1.051 25 V CB -0.465 31.436 31.823 0.131 0.000 0.658 25 V HN -0.570 7.850 8.190 0.383 0.000 0.455 26 K N -0.015 120.280 120.400 -0.175 0.000 2.025 26 K HA -0.359 3.460 4.320 -0.835 0.000 0.207 26 K C 1.909 178.362 176.600 -0.246 0.000 1.049 26 K CA 3.303 59.408 56.287 -0.304 0.000 0.933 26 K CB -0.094 32.428 32.500 0.037 0.000 0.714 26 K HN -0.852 7.301 8.250 -0.000 0.097 0.438 27 A N -2.163 120.598 122.820 -0.097 0.000 1.902 27 A HA -0.197 4.146 4.320 0.039 0.000 0.217 27 A C 2.146 179.711 177.584 -0.032 0.000 1.181 27 A CA 2.986 55.027 52.037 0.007 0.000 0.623 27 A CB -0.739 18.365 19.000 0.172 0.000 0.818 27 A HN -0.063 8.058 8.150 -0.048 0.000 0.443 28 G N -1.930 106.704 108.800 -0.277 0.000 2.422 28 G HA2 -0.290 3.537 3.960 -0.221 0.000 0.218 28 G HA3 -0.290 3.290 3.960 -0.632 0.000 0.218 28 G C 1.506 176.260 174.900 -0.243 0.000 1.146 28 G CA 2.160 47.035 45.100 -0.375 0.000 0.769 28 G HN 0.471 8.404 8.290 -0.415 0.108 0.547 29 V N 3.004 122.693 119.914 -0.375 0.000 2.407 29 V HA -0.407 3.449 4.120 -0.440 0.000 0.248 29 V C 1.714 177.686 176.094 -0.204 0.000 1.055 29 V CA 3.026 65.065 62.300 -0.436 0.000 1.049 29 V CB -0.871 30.411 31.823 -0.902 0.000 0.662 29 V HN -0.384 7.533 8.190 -0.455 0.000 0.455 30 Q N -1.208 118.519 119.800 -0.122 0.000 2.089 30 Q HA -0.178 4.151 4.340 -0.019 0.000 0.195 30 Q C 2.080 178.109 176.000 0.049 0.000 0.963 30 Q CA 2.682 58.475 55.803 -0.016 0.000 0.834 30 Q CB 0.082 28.826 28.738 0.010 0.000 0.906 30 Q HN -0.768 7.301 8.270 -0.159 0.105 0.452 31 K N -1.845 118.638 120.400 0.138 0.000 2.031 31 K HA -0.201 4.186 4.320 0.113 0.000 0.205 31 K C 1.764 178.494 176.600 0.216 0.000 1.049 31 K CA 2.563 58.979 56.287 0.215 0.000 0.939 31 K CB 0.717 33.446 32.500 0.382 0.000 0.717 31 K HN 0.020 8.243 8.250 0.135 0.108 0.438 32 Y N -3.975 116.305 120.300 -0.034 0.000 2.301 32 Y HA -0.001 4.523 4.550 -0.043 0.000 0.295 32 Y C 0.094 175.915 175.900 -0.131 0.000 1.126 32 Y CA 0.076 58.135 58.100 -0.067 0.000 1.154 32 Y CB 1.161 39.584 38.460 -0.062 0.000 1.075 32 Y HN -0.041 8.435 8.280 0.533 0.123 0.534 33 G N -1.994 106.801 108.800 -0.008 0.000 3.014 33 G HA2 -0.275 3.760 3.960 -0.102 0.000 0.683 33 G HA3 -0.275 3.626 3.960 -0.099 0.000 0.683 33 G C -2.088 172.617 174.900 -0.324 0.000 1.271 33 G CA -0.663 44.361 45.100 -0.127 0.000 0.843 33 G HN -0.562 7.655 8.290 -0.003 0.072 0.612 34 E N 4.689 124.701 120.200 -0.314 0.000 2.606 34 E HA -0.352 3.490 4.350 -0.847 0.000 0.248 34 E C 0.454 176.711 176.600 -0.572 0.000 1.005 34 E CA 1.598 57.722 56.400 -0.460 0.000 0.946 34 E CB 0.242 29.946 29.700 0.007 0.000 0.928 34 E HN 0.151 8.406 8.360 -0.175 0.000 0.494 35 G N 6.797 114.797 108.800 -1.333 0.000 2.699 35 G HA2 -0.291 3.261 3.960 -0.680 0.000 0.198 35 G HA3 -0.291 3.400 3.960 -0.448 0.000 0.198 35 G C 0.362 174.616 174.900 -1.076 0.000 1.033 35 G CA -0.295 44.230 45.100 -0.958 0.000 0.728 35 G HN 0.251 6.949 8.290 -2.652 0.000 0.484 36 N N 4.651 122.860 118.700 -0.819 0.000 3.115 36 N HA 0.114 4.700 4.740 -0.257 0.000 0.305 36 N C 0.233 175.542 175.510 -0.335 0.000 1.305 36 N CA -0.713 52.099 53.050 -0.397 0.000 1.154 36 N CB -1.727 36.675 38.487 -0.142 0.000 1.454 36 N HN -0.203 7.716 8.380 -0.769 0.000 0.551 37 W N 0.875 122.158 121.300 -0.029 0.000 2.363 37 W HA -0.388 4.185 4.660 -0.145 0.000 0.296 37 W C 1.009 177.489 176.519 -0.065 0.000 1.212 37 W CA 3.101 60.396 57.345 -0.083 0.000 1.260 37 W CB -0.629 28.789 29.460 -0.070 0.000 1.131 37 W HN 0.205 7.859 8.180 -0.714 0.097 0.530 38 A N -0.344 122.578 122.820 0.169 0.000 1.877 38 A HA -0.388 4.001 4.320 0.115 0.000 0.216 38 A C 1.620 179.273 177.584 0.114 0.000 1.186 38 A CA 3.248 55.356 52.037 0.118 0.000 0.620 38 A CB -1.332 17.724 19.000 0.094 0.000 0.822 38 A HN 0.458 8.699 8.150 0.151 0.000 0.443 39 A N -1.469 121.427 122.820 0.125 0.000 1.933 39 A HA -0.201 4.228 4.320 0.181 0.000 0.218 39 A C 2.351 180.093 177.584 0.264 0.000 1.175 39 A CA 2.666 54.832 52.037 0.215 0.000 0.628 39 A CB -0.928 18.247 19.000 0.292 0.000 0.814 39 A HN 0.126 8.332 8.150 0.093 0.000 0.444 40 I N -2.104 118.517 120.570 0.085 0.000 2.252 40 I HA -0.593 3.484 4.170 -0.156 0.000 0.245 40 I C 2.046 178.311 176.117 0.246 0.000 1.102 40 I CA 3.916 65.207 61.300 -0.016 0.000 1.385 40 I CB -0.305 37.580 38.000 -0.193 0.000 1.064 40 I HN -0.293 7.851 8.210 0.054 0.098 0.414 41 S N -0.095 115.673 115.700 0.113 0.000 2.382 41 S HA -0.361 4.207 4.470 0.165 0.000 0.228 41 S C 1.529 176.269 174.600 0.233 0.000 1.027 41 S CA 3.824 62.110 58.200 0.143 0.000 0.991 41 S CB -0.583 62.642 63.200 0.041 0.000 0.823 41 S HN 0.186 8.534 8.310 0.065 0.000 0.469 42 K N 0.580 121.086 120.400 0.177 0.000 1.991 42 K HA -0.262 4.124 4.320 0.111 0.000 0.207 42 K C 1.440 178.112 176.600 0.120 0.000 1.045 42 K CA 2.227 58.595 56.287 0.134 0.000 0.937 42 K CB -0.047 32.521 32.500 0.113 0.000 0.720 42 K HN -0.440 7.815 8.250 0.165 0.094 0.438 43 N N -3.024 115.771 118.700 0.159 0.000 2.171 43 N HA -0.148 4.595 4.740 0.005 0.000 0.184 43 N C 0.846 176.298 175.510 -0.097 0.000 1.021 43 N CA 2.122 55.206 53.050 0.056 0.000 0.854 43 N CB 0.982 39.568 38.487 0.166 0.000 0.994 43 N HN -0.437 8.081 8.380 0.230 0.000 0.426 44 Y N -0.015 120.285 120.300 0.000 0.000 2.304 44 Y HA 0.175 4.485 4.550 -0.401 0.000 0.327 44 Y C -1.051 174.639 175.900 -0.351 0.000 1.209 44 Y CA -1.613 56.336 58.100 -0.252 0.000 1.299 44 Y CB -0.045 38.324 38.460 -0.151 0.000 1.249 44 Y HN -0.112 8.299 8.280 0.400 0.109 0.519 45 P HA -0.081 4.184 4.420 -0.258 0.000 0.277 45 P C -1.944 175.124 177.300 -0.388 0.000 1.617 45 P CA 0.200 62.969 63.100 -0.551 0.000 0.829 45 P CB -1.885 29.408 31.700 -0.678 0.000 1.774 46 F N 1.640 121.566 119.950 -0.040 0.000 2.494 46 F HA -0.156 4.636 4.527 0.443 0.000 0.369 46 F C -0.106 175.746 175.800 0.087 0.000 1.098 46 F CA 0.765 58.879 58.000 0.191 0.000 1.154 46 F CB 0.368 39.494 39.000 0.210 0.000 1.103 46 F HN 0.017 8.315 8.300 0.185 0.113 0.549 47 V N 5.192 125.235 119.914 0.215 0.000 2.407 47 V HA 0.082 4.263 4.120 0.101 0.000 0.278 47 V C 0.008 176.137 176.094 0.060 0.000 1.037 47 V CA -0.982 61.382 62.300 0.107 0.000 0.900 47 V CB 1.773 33.635 31.823 0.066 0.000 0.983 47 V HN 0.063 8.396 8.190 0.238 0.000 0.459 48 N N 5.990 124.717 118.700 0.046 0.000 2.292 48 N HA -0.434 4.318 4.740 0.019 0.000 0.219 48 N C -0.594 174.923 175.510 0.010 0.000 1.011 48 N CA 2.707 55.765 53.050 0.013 0.000 2.776 48 N CB -1.329 37.144 38.487 -0.023 0.000 0.819 48 N HN 0.549 8.963 8.380 0.057 0.000 0.457 49 R N 3.062 123.565 120.500 0.004 0.000 2.480 49 R HA -0.118 4.195 4.340 -0.044 0.000 0.303 49 R C 0.160 176.489 176.300 0.048 0.000 0.985 49 R CA 0.286 56.382 56.100 -0.007 0.000 1.051 49 R CB -0.257 30.018 30.300 -0.041 0.000 0.935 49 R HN -0.053 8.092 8.270 0.015 0.135 0.410 50 T N 1.206 115.786 114.554 0.044 0.000 2.824 50 T HA 0.048 4.422 4.350 0.039 0.000 0.277 50 T C 0.836 175.543 174.700 0.012 0.000 0.975 50 T CA -1.707 60.414 62.100 0.035 0.000 0.966 50 T CB 1.537 70.427 68.868 0.037 0.000 1.054 50 T HN -0.318 7.952 8.240 0.051 0.000 0.533 51 A N 0.053 122.887 122.820 0.022 0.000 1.933 51 A HA -0.142 4.182 4.320 0.008 0.000 0.218 51 A C 2.062 179.634 177.584 -0.019 0.000 1.175 51 A CA 2.890 54.951 52.037 0.041 0.000 0.628 51 A CB -0.695 18.378 19.000 0.121 0.000 0.814 51 A HN 0.528 8.701 8.150 0.040 0.000 0.444 52 V N -0.282 119.624 119.914 -0.013 0.000 2.407 52 V HA -0.404 3.655 4.120 -0.101 0.000 0.248 52 V C 2.089 178.120 176.094 -0.106 0.000 1.055 52 V CA 3.575 65.837 62.300 -0.064 0.000 1.049 52 V CB -0.614 31.201 31.823 -0.014 0.000 0.662 52 V HN 0.085 8.273 8.190 0.018 0.014 0.455 53 M N -0.787 118.813 119.600 -0.000 0.000 2.117 53 M HA -0.341 4.188 4.480 0.082 0.000 0.262 53 M C 2.619 178.932 176.300 0.022 0.000 1.065 53 M CA 2.383 57.759 55.300 0.127 0.000 1.114 53 M CB -1.296 31.506 32.600 0.337 0.000 1.361 53 M HN -0.824 7.394 8.290 0.027 0.089 0.408 54 I N -0.330 120.192 120.570 -0.080 0.000 2.252 54 I HA -0.635 3.335 4.170 -0.334 0.000 0.245 54 I C 1.673 177.304 176.117 -0.809 0.000 1.102 54 I CA 4.461 65.559 61.300 -0.336 0.000 1.385 54 I CB -0.765 37.050 38.000 -0.307 0.000 1.064 54 I HN -0.141 7.959 8.210 -0.048 0.080 0.414 55 K N 0.343 120.111 120.400 -1.054 0.000 2.009 55 K HA -0.472 1.891 4.320 -3.263 0.000 0.210 55 K C 2.173 178.296 176.600 -0.795 0.000 1.049 55 K CA 3.944 59.261 56.287 -1.617 0.000 0.929 55 K CB -0.394 31.492 32.500 -1.023 0.000 0.714 55 K HN 0.166 7.838 8.250 -0.668 0.178 0.440 56 D N -1.114 119.002 120.400 -0.473 0.000 2.117 56 D HA -0.228 4.257 4.640 -0.258 0.000 0.197 56 D C 2.388 178.472 176.300 -0.359 0.000 0.987 56 D CA 3.149 56.963 54.000 -0.309 0.000 0.829 56 D CB 0.132 40.818 40.800 -0.190 0.000 0.961 56 D HN 0.120 8.130 8.370 -0.414 0.112 0.460 57 R N 1.327 121.541 120.500 -0.477 0.000 2.083 57 R HA -0.182 3.794 4.340 -0.606 0.000 0.237 57 R C 2.872 178.935 176.300 -0.395 0.000 1.137 57 R CA 2.219 57.941 56.100 -0.631 0.000 0.951 57 R CB -0.475 29.098 30.300 -1.211 0.000 0.851 57 R HN 0.176 7.985 8.270 -0.470 0.180 0.434 58 W N 0.395 121.358 121.300 -0.560 0.000 2.358 58 W HA -0.384 4.118 4.660 -0.263 0.000 0.303 58 W C 1.027 177.408 176.519 -0.230 0.000 1.208 58 W CA 3.200 60.341 57.345 -0.339 0.000 1.274 58 W CB 0.141 29.445 29.460 -0.261 0.000 1.138 58 W HN 0.567 8.393 8.180 -0.415 0.105 0.515 59 R N -0.146 120.169 120.500 -0.308 0.000 2.091 59 R HA -0.507 3.623 4.340 -0.350 0.000 0.238 59 R C 2.147 178.243 176.300 -0.340 0.000 1.136 59 R CA 4.087 59.997 56.100 -0.316 0.000 0.959 59 R CB -0.044 30.136 30.300 -0.200 0.000 0.856 59 R HN -0.562 7.547 8.270 -0.268 0.000 0.437 60 T N -0.587 113.780 114.554 -0.311 0.000 2.821 60 T HA -0.351 3.865 4.350 -0.224 0.000 0.267 60 T C 2.416 176.935 174.700 -0.302 0.000 1.046 60 T CA 3.791 65.728 62.100 -0.270 0.000 1.139 60 T CB -0.213 68.503 68.868 -0.253 0.000 0.871 60 T HN 0.103 8.079 8.240 -0.313 0.076 0.454 61 M N 1.716 121.090 119.600 -0.376 0.000 2.080 61 M HA -0.369 3.955 4.480 -0.259 0.000 0.260 61 M C 2.213 178.228 176.300 -0.474 0.000 1.068 61 M CA 2.884 57.955 55.300 -0.382 0.000 1.109 61 M CB -0.996 31.387 32.600 -0.363 0.000 1.342 61 M HN 0.283 8.153 8.290 -0.389 0.186 0.405 62 K N -1.289 118.693 120.400 -0.696 0.000 2.057 62 K HA -0.376 3.607 4.320 -0.560 0.000 0.207 62 K C 2.447 178.855 176.600 -0.319 0.000 1.049 62 K CA 3.232 59.175 56.287 -0.573 0.000 0.931 62 K CB -0.394 31.725 32.500 -0.635 0.000 0.714 62 K HN 0.135 7.873 8.250 -0.852 0.000 0.440 63 R N -0.407 119.927 120.500 -0.277 0.000 2.081 63 R HA -0.243 4.002 4.340 -0.158 0.000 0.235 63 R C 2.003 178.213 176.300 -0.151 0.000 1.131 63 R CA 2.631 58.621 56.100 -0.183 0.000 0.960 63 R CB -0.056 30.145 30.300 -0.164 0.000 0.856 63 R HN -0.527 7.474 8.270 -0.324 0.074 0.436 64 L N -3.913 117.212 121.223 -0.164 0.000 2.610 64 L HA 0.038 4.319 4.340 -0.099 0.000 0.232 64 L C 0.059 176.863 176.870 -0.110 0.000 1.149 64 L CA 0.224 54.990 54.840 -0.122 0.000 0.872 64 L CB 0.113 42.102 42.059 -0.118 0.000 0.992 64 L HN -0.257 7.774 8.230 -0.203 0.077 0.447 65 G N -1.634 107.084 108.800 -0.137 0.000 2.212 65 G HA2 -0.363 3.591 3.960 -0.120 0.000 0.255 65 G HA3 -0.363 3.549 3.960 -0.080 0.000 0.255 65 G C -0.229 174.614 174.900 -0.095 0.000 1.062 65 G CA 0.401 45.435 45.100 -0.109 0.000 0.815 65 G HN -0.464 7.498 8.290 -0.176 0.222 0.497 66 M N -0.576 118.944 119.600 -0.133 0.000 3.043 66 M HA 0.108 4.567 4.480 -0.035 0.000 0.309 66 M C -1.395 174.864 176.300 -0.068 0.000 1.202 66 M CA -0.692 54.561 55.300 -0.077 0.000 0.869 66 M CB 0.333 32.895 32.600 -0.064 0.000 1.327 66 M HN 0.122 8.188 8.290 -0.200 0.105 0.524 67 N N 0.000 118.654 118.700 -0.077 0.000 1.763 67 N HA 0.000 4.772 4.740 0.054 0.000 0.220 67 N CA 0.000 53.081 53.050 0.051 0.000 0.885 67 N CB 0.000 38.471 38.487 -0.027 0.000 1.341 67 N HN 0.000 8.267 8.380 -0.084 0.062 0.667