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 1bfm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELPIAPIGR IIKDAGAERV SDDARITLAK ILEEMGRDIA SEAIKLARHA DATA SEQUENCE GRKTIKAEDI ELAVRRFKK 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 4.479 4.480 -0.002 0.000 0.000 1 M C 0.000 176.298 176.300 -0.003 0.000 0.000 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.000 1 M CB 0.000 32.598 32.600 -0.003 0.000 0.000 2 E N -0.236 119.962 120.200 -0.003 0.000 2.221 2 E HA 0.325 4.673 4.350 -0.005 0.000 0.242 2 E C -2.209 174.390 176.600 -0.002 0.000 1.218 2 E CA -0.746 55.652 56.400 -0.003 0.000 0.912 2 E CB 0.397 30.095 29.700 -0.002 0.000 1.771 2 E HN 0.205 8.564 8.360 -0.002 0.000 0.490 3 L N 2.600 123.822 121.223 -0.001 0.000 2.742 3 L HA 0.039 4.379 4.340 -0.001 0.000 0.275 3 L C -1.109 175.761 176.870 0.001 0.000 1.141 3 L CA -0.740 54.100 54.840 -0.000 0.000 0.987 3 L CB -0.585 41.475 42.059 0.002 0.000 1.319 3 L HN 0.234 8.463 8.230 -0.002 0.000 0.478 4 P HA 0.022 4.442 4.420 0.000 0.000 0.266 4 P C 0.173 177.473 177.300 0.001 0.000 1.195 4 P CA -0.665 62.435 63.100 0.000 0.000 0.768 4 P CB 0.790 32.490 31.700 -0.000 0.000 0.838 5 I N -2.482 118.089 120.570 0.001 0.000 3.419 5 I HA 0.030 4.202 4.170 0.003 0.000 0.286 5 I C 0.945 177.063 176.117 0.002 0.000 1.268 5 I CA 1.983 63.284 61.300 0.002 0.000 1.414 5 I CB -0.415 37.586 38.000 0.002 0.000 1.074 5 I HN 0.060 8.270 8.210 0.001 0.000 0.457 6 A N 2.039 124.859 122.820 0.001 0.000 1.840 6 A HA 0.107 4.427 4.320 0.001 0.000 0.214 6 A C -0.903 176.682 177.584 0.001 0.000 1.198 6 A CA 4.237 56.275 52.037 0.001 0.000 0.608 6 A CB -2.926 16.074 19.000 0.001 0.000 0.839 6 A HN 0.372 8.490 8.150 0.001 0.033 0.443 7 P HA -0.287 4.134 4.420 0.001 0.000 0.216 7 P C 1.536 178.838 177.300 0.002 0.000 1.157 7 P CA 2.755 65.856 63.100 0.001 0.000 0.880 7 P CB -0.464 31.237 31.700 0.001 0.000 0.791 8 I N -3.259 117.313 120.570 0.003 0.000 2.179 8 I HA -0.467 3.706 4.170 0.004 0.000 0.242 8 I C 2.047 178.166 176.117 0.004 0.000 1.088 8 I CA 3.552 64.855 61.300 0.004 0.000 1.357 8 I CB -0.505 37.498 38.000 0.004 0.000 1.051 8 I HN -0.787 7.424 8.210 0.002 0.000 0.409 9 G N -2.004 106.798 108.800 0.003 0.000 2.470 9 G HA2 -0.328 3.634 3.960 0.003 0.000 0.220 9 G HA3 -0.328 3.664 3.960 0.002 -0.030 0.220 9 G C 0.892 175.794 174.900 0.002 0.000 1.121 9 G CA 1.732 46.834 45.100 0.003 0.000 0.766 9 G HN 0.480 8.653 8.290 0.003 0.119 0.553 10 R N 0.048 120.550 120.500 0.002 0.000 2.189 10 R HA -0.030 4.311 4.340 0.002 0.000 0.203 10 R C 1.562 177.863 176.300 0.003 0.000 1.012 10 R CA 1.866 57.967 56.100 0.002 0.000 1.015 10 R CB 0.307 30.608 30.300 0.002 0.000 0.938 10 R HN -0.278 7.869 8.270 0.002 0.124 0.472 11 I N 1.838 122.410 120.570 0.003 0.000 2.113 11 I HA -0.488 3.684 4.170 0.004 0.000 0.238 11 I C 2.007 178.127 176.117 0.004 0.000 1.070 11 I CA 4.120 65.423 61.300 0.004 0.000 1.332 11 I CB -0.153 37.850 38.000 0.005 0.000 1.044 11 I HN 0.044 8.140 8.210 0.003 0.116 0.402 12 I N -1.972 118.601 120.570 0.004 0.000 2.286 12 I HA -0.460 3.712 4.170 0.004 0.000 0.248 12 I C 2.357 178.475 176.117 0.003 0.000 1.115 12 I CA 2.014 63.317 61.300 0.004 0.000 1.392 12 I CB -1.992 36.011 38.000 0.004 0.000 1.065 12 I HN 0.375 8.480 8.210 0.004 0.107 0.418 13 K N 0.013 120.415 120.400 0.003 0.000 2.097 13 K HA -0.293 4.213 4.320 0.002 -0.185 0.206 13 K C 1.905 178.507 176.600 0.002 0.000 1.049 13 K CA 3.148 59.436 56.287 0.002 0.000 0.933 13 K CB -0.426 32.075 32.500 0.002 0.000 0.717 13 K HN -0.132 8.002 8.250 0.003 0.118 0.442 14 D N -1.795 118.607 120.400 0.003 0.000 2.178 14 D HA -0.210 4.432 4.640 0.002 0.000 0.201 14 D C 1.387 177.689 176.300 0.003 0.000 0.980 14 D CA 2.670 56.672 54.000 0.003 0.000 0.842 14 D CB 0.173 40.975 40.800 0.003 0.000 0.948 14 D HN -0.147 8.019 8.370 0.003 0.205 0.472 15 A N -2.566 120.255 122.820 0.003 0.000 1.865 15 A HA -0.163 4.158 4.320 0.003 0.000 0.217 15 A C 0.542 178.128 177.584 0.002 0.000 1.191 15 A CA 1.432 53.471 52.037 0.003 0.000 0.623 15 A CB 0.720 19.722 19.000 0.003 0.000 0.826 15 A HN -0.306 7.846 8.150 0.003 0.000 0.444 16 G N -4.767 104.034 108.800 0.002 0.000 2.665 16 G HA2 -0.184 3.813 3.960 0.002 0.000 0.220 16 G HA3 -0.184 3.777 3.960 0.002 0.000 0.220 16 G C -0.909 173.992 174.900 0.002 0.000 1.002 16 G CA -0.677 44.424 45.100 0.002 0.000 0.893 16 G HN -0.421 7.749 8.290 0.002 0.121 0.586 17 A N -0.338 122.484 122.820 0.002 0.000 2.483 17 A HA -0.108 4.213 4.320 0.002 0.000 0.238 17 A C -0.814 176.771 177.584 0.002 0.000 1.070 17 A CA 0.456 52.494 52.037 0.002 0.000 0.770 17 A CB 0.744 19.745 19.000 0.002 0.000 1.008 17 A HN -0.544 7.607 8.150 0.002 0.000 0.497 18 E N 0.483 120.684 120.200 0.001 0.000 2.419 18 E HA 0.058 4.409 4.350 0.001 0.000 0.197 18 E C 0.476 177.077 176.600 0.001 0.000 0.920 18 E CA 0.586 56.987 56.400 0.001 0.000 1.085 18 E CB 1.495 31.196 29.700 0.001 0.000 1.084 18 E HN 0.371 8.732 8.360 0.001 0.000 0.490 19 R N -0.164 120.337 120.500 0.001 0.000 2.473 19 R HA 0.312 4.652 4.340 0.001 0.000 0.303 19 R C -1.598 174.703 176.300 0.001 0.000 1.002 19 R CA -0.113 55.988 56.100 0.001 0.000 0.884 19 R CB 0.667 30.967 30.300 0.001 0.000 1.173 19 R HN -0.246 8.025 8.270 0.001 0.000 0.464 20 V N 4.174 124.089 119.914 0.002 0.000 2.638 20 V HA 0.173 4.294 4.120 0.002 0.000 0.306 20 V C -0.171 175.924 176.094 0.002 0.000 1.052 20 V CA -1.349 60.952 62.300 0.002 0.000 0.885 20 V CB 3.219 35.043 31.823 0.002 0.000 0.999 20 V HN 0.153 8.344 8.190 0.001 0.000 0.424 21 S N 5.538 121.239 115.700 0.002 0.000 2.584 21 S HA -0.025 4.446 4.470 0.002 0.000 0.270 21 S C 0.577 175.178 174.600 0.002 0.000 1.346 21 S CA -0.142 58.059 58.200 0.002 0.000 1.018 21 S CB 1.771 64.972 63.200 0.002 0.000 0.899 21 S HN 0.058 8.369 8.310 0.002 0.000 0.542 22 D N -0.058 120.343 120.400 0.002 0.000 2.310 22 D HA -0.228 4.414 4.640 0.002 0.000 0.212 22 D C 0.995 177.297 176.300 0.002 0.000 0.965 22 D CA 2.613 56.615 54.000 0.002 0.000 0.879 22 D CB -0.226 40.575 40.800 0.002 0.000 0.921 22 D HN 0.515 8.886 8.370 0.002 0.000 0.510 23 D N -0.810 119.592 120.400 0.002 0.000 2.213 23 D HA -0.189 4.453 4.640 0.003 0.000 0.205 23 D C 2.012 178.314 176.300 0.003 0.000 0.961 23 D CA 2.584 56.586 54.000 0.003 0.000 0.853 23 D CB -0.632 40.169 40.800 0.002 0.000 0.967 23 D HN 0.050 8.398 8.370 0.002 0.024 0.496 24 A N 0.467 123.289 122.820 0.003 0.000 1.902 24 A HA -0.298 4.024 4.320 0.004 0.000 0.217 24 A C 2.099 179.685 177.584 0.004 0.000 1.181 24 A CA 3.032 55.071 52.037 0.003 0.000 0.623 24 A CB -0.481 18.521 19.000 0.003 0.000 0.818 24 A HN 0.338 8.391 8.150 0.003 0.098 0.443 25 R N -2.172 118.330 120.500 0.004 0.000 2.075 25 R HA -0.260 4.082 4.340 0.004 0.000 0.232 25 R C 2.612 178.915 176.300 0.005 0.000 1.126 25 R CA 3.515 59.617 56.100 0.004 0.000 0.963 25 R CB -0.044 30.258 30.300 0.003 0.000 0.858 25 R HN -0.405 7.810 8.270 0.003 0.057 0.435 26 I N -0.055 120.518 120.570 0.004 0.000 2.584 26 I HA -0.169 4.004 4.170 0.004 0.000 0.255 26 I C 1.166 177.286 176.117 0.006 0.000 1.145 26 I CA 3.056 64.359 61.300 0.005 0.000 1.462 26 I CB 0.023 38.025 38.000 0.004 0.000 1.102 26 I HN 0.434 8.465 8.210 0.004 0.182 0.433 27 T N 3.866 118.423 114.554 0.006 0.000 2.708 27 T HA -0.348 4.006 4.350 0.007 0.000 0.266 27 T C 1.831 176.537 174.700 0.009 0.000 1.037 27 T CA 4.428 66.532 62.100 0.007 0.000 1.146 27 T CB -0.586 68.286 68.868 0.006 0.000 0.865 27 T HN -0.290 7.954 8.240 0.005 0.000 0.435 28 L N 0.486 121.714 121.223 0.009 0.000 2.046 28 L HA -0.306 4.042 4.340 0.013 0.000 0.208 28 L C 1.297 178.175 176.870 0.012 0.000 1.077 28 L CA 2.844 57.690 54.840 0.011 0.000 0.747 28 L CB -0.929 41.136 42.059 0.009 0.000 0.896 28 L HN -0.300 7.935 8.230 0.007 0.000 0.432 29 A N -1.795 121.030 122.820 0.009 0.000 1.902 29 A HA -0.426 3.899 4.320 0.008 0.000 0.217 29 A C 1.635 179.225 177.584 0.009 0.000 1.181 29 A CA 3.723 55.765 52.037 0.008 0.000 0.623 29 A CB -0.791 18.213 19.000 0.006 0.000 0.818 29 A HN 0.635 8.612 8.150 0.008 0.178 0.443 30 K N -2.641 117.765 120.400 0.010 0.000 2.228 30 K HA -0.174 4.151 4.320 0.009 0.000 0.202 30 K C 2.437 179.047 176.600 0.017 0.000 1.051 30 K CA 2.290 58.584 56.287 0.011 0.000 0.960 30 K CB 0.157 32.663 32.500 0.009 0.000 0.743 30 K HN 0.036 8.150 8.250 0.009 0.142 0.458 31 I N 1.383 121.965 120.570 0.019 0.000 2.060 31 I HA -0.533 3.656 4.170 0.031 0.000 0.233 31 I C 1.565 177.703 176.117 0.036 0.000 1.054 31 I CA 4.866 66.183 61.300 0.028 0.000 1.318 31 I CB 0.013 38.028 38.000 0.024 0.000 1.054 31 I HN 0.283 8.277 8.210 0.016 0.226 0.395 32 L N -1.901 119.340 121.223 0.030 0.000 2.187 32 L HA -0.355 4.015 4.340 0.050 0.000 0.213 32 L C 2.339 179.223 176.870 0.024 0.000 1.100 32 L CA 3.581 58.441 54.840 0.034 0.000 0.765 32 L CB -0.544 41.530 42.059 0.025 0.000 0.904 32 L HN 0.316 8.470 8.230 0.025 0.091 0.437 33 E N -0.450 119.759 120.200 0.015 0.000 2.051 33 E HA -0.276 4.072 4.350 -0.003 0.000 0.189 33 E C 2.363 178.964 176.600 0.001 0.000 0.979 33 E CA 2.883 59.285 56.400 0.004 0.000 0.803 33 E CB -0.958 28.743 29.700 0.002 0.000 0.761 33 E HN 0.521 8.879 8.360 0.015 0.012 0.451 34 E N -0.359 119.849 120.200 0.013 0.000 2.204 34 E HA -0.298 4.055 4.350 0.005 0.000 0.195 34 E C 2.304 178.922 176.600 0.030 0.000 0.990 34 E CA 2.694 59.104 56.400 0.017 0.000 0.821 34 E CB -0.301 29.415 29.700 0.026 0.000 0.750 34 E HN -0.473 7.899 8.360 0.019 0.000 0.477 35 M N 0.052 119.684 119.600 0.053 0.000 2.156 35 M HA -0.250 4.335 4.480 0.176 0.000 0.264 35 M C 1.994 178.266 176.300 -0.047 0.000 1.067 35 M CA 3.587 58.945 55.300 0.096 0.000 1.131 35 M CB 0.233 32.934 32.600 0.169 0.000 1.368 35 M HN 0.433 8.644 8.290 0.048 0.108 0.416 36 G N -1.356 107.419 108.800 -0.041 0.000 2.404 36 G HA2 -0.390 3.503 3.960 -0.112 0.000 0.215 36 G HA3 -0.390 3.540 3.960 -0.050 0.000 0.215 36 G C 0.774 175.608 174.900 -0.109 0.000 1.174 36 G CA 2.099 47.151 45.100 -0.081 0.000 0.780 36 G HN 0.665 8.765 8.290 -0.004 0.188 0.537 37 R N 0.957 121.414 120.500 -0.072 0.000 2.193 37 R HA -0.219 4.080 4.340 -0.069 0.000 0.229 37 R C 1.748 177.986 176.300 -0.103 0.000 1.110 37 R CA 2.512 58.570 56.100 -0.070 0.000 0.988 37 R CB -0.415 29.863 30.300 -0.037 0.000 0.871 37 R HN 0.550 8.666 8.270 -0.045 0.127 0.458 38 D N 0.006 120.322 120.400 -0.140 0.000 2.110 38 D HA -0.094 4.486 4.640 -0.100 0.000 0.202 38 D C 2.566 178.614 176.300 -0.420 0.000 0.975 38 D CA 3.294 57.178 54.000 -0.192 0.000 0.839 38 D CB 0.019 40.785 40.800 -0.056 0.000 0.996 38 D HN -0.482 7.659 8.370 -0.104 0.167 0.464 39 I N 0.307 120.471 120.570 -0.677 0.000 2.179 39 I HA -0.446 3.165 4.170 -0.932 0.000 0.242 39 I C 2.140 178.058 176.117 -0.330 0.000 1.088 39 I CA 4.096 64.969 61.300 -0.712 0.000 1.357 39 I CB -0.217 37.392 38.000 -0.650 0.000 1.051 39 I HN 0.330 8.103 8.210 -0.561 0.100 0.409 40 A N 0.268 122.950 122.820 -0.230 0.000 1.858 40 A HA -0.428 3.818 4.320 -0.124 0.000 0.216 40 A C 1.859 179.376 177.584 -0.113 0.000 1.190 40 A CA 3.453 55.407 52.037 -0.138 0.000 0.617 40 A CB -0.665 18.275 19.000 -0.101 0.000 0.827 40 A HN 0.431 8.427 8.150 -0.237 0.012 0.443 41 S N -1.977 113.657 115.700 -0.109 0.000 2.419 41 S HA -0.363 4.071 4.470 -0.061 0.000 0.233 41 S C 2.314 176.864 174.600 -0.083 0.000 1.016 41 S CA 3.342 61.495 58.200 -0.078 0.000 0.974 41 S CB -0.342 62.821 63.200 -0.062 0.000 0.786 41 S HN -0.433 7.803 8.310 -0.122 0.000 0.492 42 E N 2.969 123.098 120.200 -0.118 0.000 2.017 42 E HA -0.261 4.038 4.350 -0.085 0.000 0.193 42 E C 2.043 178.585 176.600 -0.096 0.000 0.997 42 E CA 2.327 58.662 56.400 -0.109 0.000 0.804 42 E CB -0.321 29.290 29.700 -0.148 0.000 0.757 42 E HN -0.489 7.663 8.360 -0.162 0.111 0.448 43 A N -2.034 120.724 122.820 -0.103 0.000 2.248 43 A HA -0.158 4.192 4.320 -0.062 -0.068 0.210 43 A C 2.203 179.755 177.584 -0.053 0.000 1.174 43 A CA 2.161 54.154 52.037 -0.073 0.000 0.750 43 A CB -0.743 18.211 19.000 -0.075 0.000 0.780 43 A HN 0.505 8.412 8.150 -0.138 0.160 0.478 44 I N -0.139 120.397 120.570 -0.056 0.000 2.499 44 I HA -0.375 3.778 4.170 -0.028 0.000 0.243 44 I C 1.161 177.263 176.117 -0.025 0.000 1.085 44 I CA 3.187 64.465 61.300 -0.036 0.000 1.422 44 I CB 0.712 38.689 38.000 -0.037 0.000 1.165 44 I HN 0.362 8.280 8.210 -0.070 0.249 0.440 45 K N 0.105 120.483 120.400 -0.037 0.000 2.360 45 K HA -0.265 4.057 4.320 0.004 0.000 0.201 45 K C 2.864 179.430 176.600 -0.056 0.000 1.046 45 K CA 2.631 58.898 56.287 -0.033 0.000 0.945 45 K CB -0.424 32.042 32.500 -0.057 0.000 0.750 45 K HN -0.512 7.709 8.250 -0.049 0.000 0.464 46 L N 0.079 121.261 121.223 -0.067 0.000 1.973 46 L HA -0.336 3.942 4.340 -0.104 0.000 0.208 46 L C 1.265 178.150 176.870 0.024 0.000 1.073 46 L CA 3.320 58.130 54.840 -0.050 0.000 0.746 46 L CB -0.549 41.480 42.059 -0.051 0.000 0.891 46 L HN 0.075 8.209 8.230 -0.061 0.060 0.433 47 A N -3.109 119.717 122.820 0.011 0.000 2.178 47 A HA -0.309 4.028 4.320 0.027 0.000 0.218 47 A C 1.292 178.899 177.584 0.038 0.000 1.157 47 A CA 2.583 54.633 52.037 0.022 0.000 0.689 47 A CB -0.826 18.178 19.000 0.005 0.000 0.787 47 A HN -0.129 7.965 8.150 -0.009 0.051 0.465 48 R N -3.855 116.674 120.500 0.049 0.000 2.237 48 R HA -0.100 4.304 4.340 0.045 -0.037 0.195 48 R C 2.292 178.668 176.300 0.127 0.000 0.956 48 R CA 1.693 57.831 56.100 0.063 0.000 1.029 48 R CB 0.285 30.612 30.300 0.045 0.000 0.972 48 R HN 0.137 8.261 8.270 0.031 0.164 0.493 49 H N 0.751 119.819 119.070 -0.002 0.000 2.387 49 H HA -0.211 4.345 4.556 0.000 0.000 0.299 49 H C 1.214 176.542 175.328 -0.000 0.000 1.090 49 H CA 2.726 58.774 56.048 -0.000 0.000 1.332 49 H CB -0.177 29.586 29.762 0.001 0.000 1.386 49 H HN -0.098 8.061 8.280 0.171 0.223 0.516 50 A N -3.919 118.968 122.820 0.112 0.000 1.841 50 A HA -0.104 4.232 4.320 0.027 0.000 0.214 50 A C 0.686 178.286 177.584 0.026 0.000 1.195 50 A CA 1.624 53.688 52.037 0.045 0.000 0.611 50 A CB 0.711 19.734 19.000 0.039 0.000 0.835 50 A HN -0.233 7.913 8.150 0.129 0.081 0.443 51 G N -3.496 105.325 108.800 0.034 0.000 2.231 51 G HA2 -0.172 3.874 3.960 0.028 0.000 0.206 51 G HA3 -0.172 3.796 3.960 0.013 0.000 0.206 51 G C -1.247 173.662 174.900 0.015 0.000 0.996 51 G CA -0.363 44.750 45.100 0.022 0.000 0.645 51 G HN -0.177 8.004 8.290 0.053 0.141 0.498 52 R N -2.851 117.658 120.500 0.015 0.000 4.706 52 R HA 0.057 4.402 4.340 0.008 0.000 0.289 52 R C -2.500 173.805 176.300 0.009 0.000 0.971 52 R CA -0.355 55.750 56.100 0.009 0.000 1.370 52 R CB 1.864 32.167 30.300 0.006 0.000 1.266 52 R HN -0.216 8.029 8.270 0.020 0.037 0.563 53 K N 3.510 123.915 120.400 0.007 0.000 3.109 53 K HA 0.049 4.372 4.320 0.004 0.000 0.115 53 K C -1.932 174.670 176.600 0.003 0.000 0.976 53 K CA 0.388 56.678 56.287 0.005 0.000 1.044 53 K CB 0.163 32.668 32.500 0.008 0.000 0.724 53 K HN 0.564 8.818 8.250 0.006 0.000 0.350 54 T N -0.778 113.777 114.554 0.001 0.000 0.541 54 T HA -0.278 4.070 4.350 -0.004 0.000 0.774 54 T C -0.778 173.919 174.700 -0.005 0.000 0.992 54 T CA 0.850 62.948 62.100 -0.003 0.000 4.077 54 T CB 0.532 69.398 68.868 -0.003 0.000 2.303 54 T HN -0.407 7.834 8.240 0.002 0.000 0.398 55 I N 0.547 121.112 120.570 -0.009 0.000 2.618 55 I HA -0.211 3.950 4.170 -0.015 0.000 0.284 55 I C 0.052 176.161 176.117 -0.013 0.000 1.146 55 I CA -0.027 61.264 61.300 -0.015 0.000 1.425 55 I CB -0.076 37.911 38.000 -0.021 0.000 1.383 55 I HN 0.121 8.325 8.210 -0.010 0.000 0.562 56 K N 5.784 126.176 120.400 -0.013 0.000 2.430 56 K HA 0.152 4.467 4.320 -0.009 0.000 0.268 56 K C -0.420 176.173 176.600 -0.011 0.000 1.043 56 K CA -1.376 54.906 56.287 -0.010 0.000 0.899 56 K CB 3.348 35.846 32.500 -0.005 0.000 1.472 56 K HN -0.476 7.764 8.250 -0.016 0.000 0.451 57 A N 0.335 123.150 122.820 -0.007 0.000 1.845 57 A HA -0.210 4.104 4.320 -0.009 0.000 0.215 57 A C 1.854 179.435 177.584 -0.004 0.000 1.195 57 A CA 3.312 55.345 52.037 -0.006 0.000 0.616 57 A CB -0.310 18.689 19.000 -0.002 0.000 0.832 57 A HN 0.589 8.736 8.150 -0.005 0.000 0.443 58 E N -0.932 119.268 120.200 -0.001 0.000 2.338 58 E HA -0.338 4.015 4.350 0.005 0.000 0.197 58 E C 1.335 177.935 176.600 -0.001 0.000 1.007 58 E CA 3.071 59.473 56.400 0.003 0.000 0.849 58 E CB -0.720 28.984 29.700 0.006 0.000 0.774 58 E HN 0.528 8.888 8.360 0.000 0.000 0.506 59 D N -0.470 119.925 120.400 -0.007 0.000 2.149 59 D HA -0.177 4.456 4.640 -0.011 0.000 0.201 59 D C 1.978 178.260 176.300 -0.030 0.000 0.972 59 D CA 3.491 57.481 54.000 -0.016 0.000 0.835 59 D CB -0.279 40.511 40.800 -0.016 0.000 0.966 59 D HN 0.017 8.241 8.370 -0.007 0.142 0.476 60 I N 0.973 121.524 120.570 -0.030 0.000 2.113 60 I HA -0.463 3.664 4.170 -0.071 0.000 0.238 60 I C 1.618 177.725 176.117 -0.018 0.000 1.070 60 I CA 3.064 64.339 61.300 -0.041 0.000 1.332 60 I CB -0.020 37.959 38.000 -0.036 0.000 1.044 60 I HN -0.070 8.015 8.210 -0.022 0.112 0.402 61 E N -0.422 119.778 120.200 -0.000 0.000 2.077 61 E HA -0.401 3.965 4.350 0.027 0.000 0.193 61 E C 2.779 179.397 176.600 0.030 0.000 0.989 61 E CA 3.342 59.753 56.400 0.018 0.000 0.800 61 E CB -0.124 29.584 29.700 0.015 0.000 0.746 61 E HN 0.198 8.389 8.360 -0.003 0.166 0.452 62 L N -0.942 120.293 121.223 0.019 0.000 2.017 62 L HA -0.337 4.022 4.340 0.031 0.000 0.208 62 L C 1.554 178.445 176.870 0.034 0.000 1.073 62 L CA 3.083 57.937 54.840 0.024 0.000 0.745 62 L CB -0.339 41.727 42.059 0.012 0.000 0.894 62 L HN 0.500 8.613 8.230 0.010 0.122 0.432 63 A N -2.393 120.430 122.820 0.004 0.000 2.019 63 A HA -0.320 3.990 4.320 -0.016 0.000 0.219 63 A C 2.163 179.778 177.584 0.052 0.000 1.164 63 A CA 2.903 54.925 52.037 -0.025 0.000 0.644 63 A CB -0.664 18.271 19.000 -0.108 0.000 0.805 63 A HN -0.406 7.686 8.150 -0.013 0.051 0.449 64 V N 0.210 120.192 119.914 0.113 0.000 2.374 64 V HA -0.364 4.006 4.120 0.417 0.000 0.241 64 V C 1.118 177.465 176.094 0.422 0.000 1.034 64 V CA 4.080 66.590 62.300 0.350 0.000 1.037 64 V CB 0.194 32.140 31.823 0.206 0.000 0.682 64 V HN 0.540 8.651 8.190 0.053 0.110 0.463 65 R N -0.823 119.791 120.500 0.190 0.000 2.241 65 R HA -0.367 4.014 4.340 0.069 0.000 0.224 65 R C 1.550 177.912 176.300 0.102 0.000 1.101 65 R CA 2.527 58.689 56.100 0.104 0.000 0.995 65 R CB -0.105 30.231 30.300 0.059 0.000 0.870 65 R HN -0.537 7.816 8.270 0.138 0.000 0.463 66 R N -1.839 118.759 120.500 0.164 0.000 2.107 66 R HA -0.235 4.153 4.340 0.080 0.000 0.223 66 R C 1.751 178.161 176.300 0.184 0.000 1.138 66 R CA 2.394 58.583 56.100 0.147 0.000 0.900 66 R CB -0.202 30.173 30.300 0.125 0.000 0.814 66 R HN -0.186 8.123 8.270 0.202 0.082 0.437 67 F N -4.678 115.261 119.950 -0.019 0.000 2.293 67 F HA -0.112 4.404 4.527 -0.018 0.000 0.300 67 F C 1.056 176.849 175.800 -0.012 0.000 1.086 67 F CA -0.733 57.257 58.000 -0.017 0.000 1.375 67 F CB -0.379 38.611 39.000 -0.017 0.000 1.045 67 F HN -0.680 8.061 8.300 0.734 0.000 0.516 68 K N 1.237 121.191 120.400 -0.742 0.000 2.295 68 K HA -0.101 3.652 4.320 -0.945 0.000 0.270 68 K C -1.694 174.726 176.600 -0.300 0.000 1.011 68 K CA 0.475 56.331 56.287 -0.719 0.000 0.953 68 K CB 0.838 33.024 32.500 -0.523 0.000 0.956 68 K HN -0.460 7.505 8.250 -0.453 0.013 0.477 69 K N 0.000 120.253 120.400 -0.245 0.000 2.780 69 K HA 0.000 4.256 4.320 -0.106 0.000 0.191 69 K CA 0.000 56.205 56.287 -0.137 0.000 0.838 69 K CB 0.000 32.434 32.500 -0.110 0.000 1.064 69 K HN 0.000 8.075 8.250 -0.292 0.000 0.543