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_B 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 4.482 4.480 0.003 0.000 0.000 1 M C 0.000 176.301 176.300 0.002 0.000 0.000 1 M CA 0.000 55.301 55.300 0.003 0.000 0.000 1 M CB 0.000 32.601 32.600 0.002 0.000 0.000 2 E N 3.880 124.081 120.200 0.001 0.000 2.354 2 E HA 0.166 4.516 4.350 0.000 0.000 0.252 2 E C -1.312 175.287 176.600 -0.000 0.000 1.330 2 E CA -0.658 55.742 56.400 0.000 0.000 1.658 2 E CB -2.006 27.694 29.700 -0.001 0.000 1.460 2 E HN 0.188 8.548 8.360 0.001 0.000 0.435 3 L N -1.538 119.685 121.223 0.001 0.000 3.291 3 L HA -0.345 3.996 4.340 0.002 0.000 0.659 3 L C -2.414 174.456 176.870 0.000 0.000 1.042 3 L CA -0.925 53.916 54.840 0.001 0.000 1.256 3 L CB -1.165 40.894 42.059 0.000 0.000 1.596 3 L HN -0.735 7.433 8.230 0.002 0.063 0.819 4 P HA 0.006 4.426 4.420 0.000 0.000 0.263 4 P C 0.016 177.316 177.300 0.000 0.000 1.175 4 P CA -0.302 62.798 63.100 0.001 0.000 0.761 4 P CB 0.705 32.406 31.700 0.001 0.000 0.794 5 I N -2.107 118.463 120.570 -0.000 0.000 3.251 5 I HA -0.140 4.029 4.170 -0.001 0.000 0.277 5 I C 0.768 176.885 176.117 -0.000 0.000 1.268 5 I CA 1.980 63.279 61.300 -0.000 0.000 1.449 5 I CB -0.784 37.215 38.000 -0.001 0.000 1.083 5 I HN 0.207 8.417 8.210 -0.000 0.000 0.464 6 A N 1.905 124.725 122.820 0.000 0.000 1.840 6 A HA 0.032 4.352 4.320 0.000 0.000 0.214 6 A C -0.729 176.856 177.584 0.001 0.000 1.198 6 A CA 4.406 56.444 52.037 0.000 0.000 0.608 6 A CB -2.949 16.052 19.000 0.001 0.000 0.839 6 A HN 0.348 8.464 8.150 0.000 0.034 0.443 7 P HA -0.227 4.194 4.420 0.002 0.000 0.215 7 P C 1.559 178.860 177.300 0.002 0.000 1.157 7 P CA 2.633 65.734 63.100 0.002 0.000 0.868 7 P CB -0.384 31.317 31.700 0.002 0.000 0.788 8 I N -3.549 117.021 120.570 0.001 0.000 2.567 8 I HA -0.419 3.752 4.170 0.001 0.000 0.257 8 I C 1.891 178.009 176.117 0.000 0.000 1.184 8 I CA 3.179 64.479 61.300 0.001 0.000 1.451 8 I CB -0.928 37.072 38.000 -0.000 0.000 1.089 8 I HN -0.322 7.888 8.210 0.001 0.000 0.441 9 G N 0.314 109.114 108.800 0.000 0.000 2.433 9 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.216 9 G HA3 -0.323 3.720 3.960 0.000 -0.083 0.216 9 G C 1.108 176.008 174.900 0.001 0.000 1.186 9 G CA 2.043 47.143 45.100 0.000 0.000 0.779 9 G HN -0.087 8.041 8.290 0.000 0.163 0.543 10 R N 0.063 120.563 120.500 0.001 0.000 2.193 10 R HA -0.174 4.167 4.340 0.001 0.000 0.213 10 R C 2.346 178.647 176.300 0.001 0.000 1.055 10 R CA 2.384 58.485 56.100 0.001 0.000 0.995 10 R CB -0.063 30.238 30.300 0.001 0.000 0.893 10 R HN -0.517 7.754 8.270 0.001 0.000 0.459 11 I N 2.105 122.675 120.570 0.002 0.000 2.113 11 I HA -0.489 3.682 4.170 0.002 0.000 0.238 11 I C 1.894 178.012 176.117 0.001 0.000 1.070 11 I CA 4.554 65.855 61.300 0.002 0.000 1.332 11 I CB -0.007 37.994 38.000 0.002 0.000 1.044 11 I HN -0.242 7.848 8.210 0.001 0.121 0.402 12 I N -1.994 118.577 120.570 0.001 0.000 3.111 12 I HA -0.401 3.769 4.170 0.000 0.000 0.272 12 I C 1.749 177.866 176.117 0.000 0.000 1.268 12 I CA 2.946 64.246 61.300 0.000 0.000 1.467 12 I CB -0.913 37.087 38.000 -0.000 0.000 1.087 12 I HN 0.445 8.547 8.210 0.001 0.108 0.467 13 K N 1.648 122.048 120.400 0.000 0.000 2.057 13 K HA -0.271 4.118 4.320 0.000 -0.068 0.206 13 K C 2.448 179.048 176.600 0.001 0.000 1.050 13 K CA 3.656 59.943 56.287 0.000 0.000 0.935 13 K CB -0.308 32.193 32.500 0.001 0.000 0.715 13 K HN 0.102 8.121 8.250 0.001 0.231 0.439 14 D N -0.717 119.684 120.400 0.001 0.000 2.178 14 D HA -0.226 4.415 4.640 0.001 0.000 0.201 14 D C 1.117 177.418 176.300 0.001 0.000 0.980 14 D CA 2.783 56.784 54.000 0.001 0.000 0.842 14 D CB 0.167 40.968 40.800 0.002 0.000 0.948 14 D HN -0.334 7.880 8.370 0.001 0.157 0.472 15 A N -2.595 120.226 122.820 0.001 0.000 1.865 15 A HA -0.174 4.146 4.320 0.001 0.000 0.217 15 A C 0.548 178.133 177.584 0.001 0.000 1.191 15 A CA 1.451 53.488 52.037 0.001 0.000 0.623 15 A CB 0.701 19.702 19.000 0.000 0.000 0.826 15 A HN -0.200 7.885 8.150 0.001 0.067 0.444 16 G N -4.993 103.808 108.800 0.000 0.000 2.332 16 G HA2 -0.180 3.806 3.960 0.000 0.000 0.216 16 G HA3 -0.180 3.780 3.960 0.000 0.000 0.216 16 G C -1.161 173.739 174.900 -0.000 0.000 1.041 16 G CA -0.676 44.425 45.100 0.000 0.000 0.836 16 G HN -0.386 7.753 8.290 0.000 0.151 0.530 17 A N 0.249 123.068 122.820 -0.000 0.000 2.371 17 A HA 0.039 4.359 4.320 -0.001 0.000 0.257 17 A C -1.509 176.075 177.584 -0.000 0.000 1.089 17 A CA -0.160 51.876 52.037 -0.000 0.000 0.794 17 A CB 0.937 19.937 19.000 -0.000 0.000 1.029 17 A HN 0.103 8.153 8.150 -0.000 0.100 0.488 18 E N 1.859 122.059 120.200 -0.000 0.000 2.313 18 E HA 0.030 4.380 4.350 -0.000 0.000 0.280 18 E C -1.240 175.360 176.600 -0.001 0.000 0.898 18 E CA 0.232 56.632 56.400 -0.000 0.000 0.803 18 E CB 1.904 31.604 29.700 -0.000 0.000 1.286 18 E HN 0.230 8.590 8.360 -0.001 0.000 0.401 19 R N 3.298 123.797 120.500 -0.001 0.000 1.827 19 R HA -0.198 4.142 4.340 -0.001 0.000 0.385 19 R C -1.617 174.682 176.300 -0.001 0.000 1.215 19 R CA 0.279 56.379 56.100 -0.001 0.000 0.985 19 R CB -0.377 29.922 30.300 -0.001 0.000 2.989 19 R HN 0.257 8.526 8.270 -0.001 0.000 0.489 20 V N 3.217 123.130 119.914 -0.001 0.000 3.096 20 V HA 0.193 4.312 4.120 -0.002 0.000 0.319 20 V C -0.313 175.780 176.094 -0.002 0.000 1.082 20 V CA -0.956 61.343 62.300 -0.001 0.000 1.022 20 V CB 1.019 32.841 31.823 -0.001 0.000 1.103 20 V HN -0.066 8.124 8.190 -0.001 0.000 0.455 21 S N 0.838 116.536 115.700 -0.002 0.000 2.503 21 S HA 0.229 4.698 4.470 -0.002 0.000 0.301 21 S C 0.191 174.789 174.600 -0.002 0.000 1.087 21 S CA -1.140 57.059 58.200 -0.002 0.000 1.042 21 S CB 1.598 64.797 63.200 -0.002 0.000 1.043 21 S HN -0.133 8.176 8.310 -0.002 0.000 0.489 22 D N 7.149 127.547 120.400 -0.002 0.000 2.218 22 D HA -0.250 4.388 4.640 -0.002 0.000 0.204 22 D C 1.212 177.510 176.300 -0.003 0.000 0.976 22 D CA 3.719 57.717 54.000 -0.002 0.000 0.853 22 D CB 0.165 40.964 40.800 -0.002 0.000 0.939 22 D HN 0.607 8.975 8.370 -0.002 0.000 0.481 23 D N -0.699 119.699 120.400 -0.003 0.000 2.117 23 D HA -0.300 4.338 4.640 -0.004 0.000 0.197 23 D C 1.435 177.732 176.300 -0.004 0.000 0.987 23 D CA 3.243 57.241 54.000 -0.004 0.000 0.829 23 D CB -0.023 40.774 40.800 -0.004 0.000 0.961 23 D HN -0.685 7.657 8.370 -0.003 0.027 0.460 24 A N -0.344 122.474 122.820 -0.004 0.000 1.845 24 A HA -0.245 4.072 4.320 -0.005 0.000 0.215 24 A C 2.279 179.860 177.584 -0.004 0.000 1.195 24 A CA 3.082 55.117 52.037 -0.004 0.000 0.616 24 A CB -0.499 18.499 19.000 -0.004 0.000 0.832 24 A HN -0.525 7.528 8.150 -0.004 0.095 0.443 25 R N -2.255 118.243 120.500 -0.004 0.000 2.120 25 R HA -0.290 4.049 4.340 -0.003 0.000 0.234 25 R C 2.752 179.049 176.300 -0.004 0.000 1.123 25 R CA 3.520 59.618 56.100 -0.003 0.000 0.975 25 R CB -0.013 30.285 30.300 -0.002 0.000 0.866 25 R HN -0.534 7.734 8.270 -0.003 0.000 0.446 26 I N -0.616 119.951 120.570 -0.004 0.000 2.480 26 I HA -0.269 3.899 4.170 -0.004 0.000 0.251 26 I C 1.515 177.628 176.117 -0.007 0.000 1.124 26 I CA 3.868 65.165 61.300 -0.005 0.000 1.444 26 I CB 0.005 38.002 38.000 -0.004 0.000 1.098 26 I HN -0.152 8.047 8.210 -0.004 0.008 0.428 27 T N 2.879 117.429 114.554 -0.007 0.000 2.708 27 T HA -0.357 3.987 4.350 -0.010 0.000 0.266 27 T C 1.669 176.363 174.700 -0.011 0.000 1.037 27 T CA 4.565 66.659 62.100 -0.009 0.000 1.146 27 T CB -0.355 68.507 68.868 -0.009 0.000 0.865 27 T HN -0.172 8.064 8.240 -0.006 0.000 0.435 28 L N 0.680 121.897 121.223 -0.009 0.000 2.017 28 L HA -0.308 4.026 4.340 -0.011 0.000 0.208 28 L C 1.367 178.231 176.870 -0.009 0.000 1.073 28 L CA 2.937 57.771 54.840 -0.009 0.000 0.745 28 L CB -0.831 41.224 42.059 -0.007 0.000 0.894 28 L HN -0.308 7.918 8.230 -0.008 0.000 0.432 29 A N -2.426 120.390 122.820 -0.007 0.000 2.019 29 A HA -0.371 3.945 4.320 -0.005 0.000 0.219 29 A C 2.212 179.790 177.584 -0.009 0.000 1.164 29 A CA 3.149 55.182 52.037 -0.006 0.000 0.644 29 A CB -0.903 18.094 19.000 -0.004 0.000 0.805 29 A HN -0.338 7.809 8.150 -0.006 0.000 0.449 30 K N -1.547 118.847 120.400 -0.011 0.000 2.116 30 K HA -0.173 4.140 4.320 -0.012 0.000 0.203 30 K C 2.253 178.842 176.600 -0.020 0.000 1.052 30 K CA 2.647 58.926 56.287 -0.014 0.000 0.952 30 K CB 0.188 32.680 32.500 -0.013 0.000 0.729 30 K HN 0.103 8.147 8.250 -0.010 0.200 0.446 31 I N 0.720 121.277 120.570 -0.021 0.000 2.060 31 I HA -0.504 3.644 4.170 -0.035 0.000 0.233 31 I C 1.754 177.853 176.117 -0.031 0.000 1.054 31 I CA 4.487 65.770 61.300 -0.029 0.000 1.318 31 I CB 0.049 38.034 38.000 -0.025 0.000 1.054 31 I HN 0.080 8.164 8.210 -0.017 0.116 0.395 32 L N -2.251 118.960 121.223 -0.021 0.000 2.131 32 L HA -0.396 3.931 4.340 -0.022 0.000 0.210 32 L C 2.024 178.886 176.870 -0.013 0.000 1.092 32 L CA 4.038 58.868 54.840 -0.016 0.000 0.759 32 L CB -0.780 41.275 42.059 -0.007 0.000 0.903 32 L HN -0.091 8.129 8.230 -0.017 0.000 0.435 33 E N -0.397 119.796 120.200 -0.012 0.000 2.158 33 E HA -0.316 4.035 4.350 0.001 0.000 0.191 33 E C 2.297 178.890 176.600 -0.011 0.000 0.982 33 E CA 3.383 59.780 56.400 -0.006 0.000 0.823 33 E CB -0.392 29.305 29.700 -0.004 0.000 0.766 33 E HN -0.230 8.110 8.360 -0.012 0.012 0.468 34 E N 0.382 120.568 120.200 -0.024 0.000 2.110 34 E HA -0.279 4.055 4.350 -0.026 0.000 0.193 34 E C 2.737 179.302 176.600 -0.058 0.000 0.988 34 E CA 2.815 59.193 56.400 -0.037 0.000 0.804 34 E CB -0.468 29.204 29.700 -0.047 0.000 0.745 34 E HN -0.479 7.866 8.360 -0.024 0.000 0.458 35 M N -0.762 118.797 119.600 -0.067 0.000 2.132 35 M HA -0.311 4.052 4.480 -0.195 0.000 0.263 35 M C 2.282 178.577 176.300 -0.008 0.000 1.065 35 M CA 3.926 59.169 55.300 -0.095 0.000 1.122 35 M CB 0.063 32.612 32.600 -0.085 0.000 1.365 35 M HN 0.024 8.216 8.290 -0.058 0.063 0.411 36 G N -1.305 107.504 108.800 0.015 0.000 2.418 36 G HA2 -0.376 3.626 3.960 0.069 0.000 0.217 36 G HA3 -0.376 3.604 3.960 0.032 0.000 0.217 36 G C 1.067 176.003 174.900 0.061 0.000 1.158 36 G CA 1.778 46.906 45.100 0.047 0.000 0.771 36 G HN 0.644 8.752 8.290 -0.001 0.182 0.545 37 R N 1.034 121.557 120.500 0.040 0.000 2.120 37 R HA -0.304 4.064 4.340 0.045 0.000 0.234 37 R C 1.625 177.975 176.300 0.084 0.000 1.123 37 R CA 2.995 59.122 56.100 0.046 0.000 0.975 37 R CB -0.331 29.983 30.300 0.023 0.000 0.866 37 R HN 0.091 8.373 8.270 0.020 0.000 0.446 38 D N -0.217 120.239 120.400 0.093 0.000 2.078 38 D HA -0.187 4.566 4.640 0.189 0.000 0.193 38 D C 2.651 179.230 176.300 0.465 0.000 0.990 38 D CA 3.582 57.706 54.000 0.207 0.000 0.827 38 D CB -0.127 40.601 40.800 -0.119 0.000 0.975 38 D HN -0.566 7.740 8.370 0.031 0.083 0.451 39 I N -0.774 120.086 120.570 0.484 0.000 2.454 39 I HA -0.525 3.808 4.170 0.273 0.000 0.254 39 I C 2.033 178.220 176.117 0.116 0.000 1.156 39 I CA 3.469 64.971 61.300 0.335 0.000 1.433 39 I CB -0.653 37.499 38.000 0.253 0.000 1.082 39 I HN -0.086 8.309 8.210 0.307 0.000 0.432 40 A N 1.291 124.179 122.820 0.113 0.000 1.824 40 A HA -0.373 3.973 4.320 0.043 0.000 0.215 40 A C 1.874 179.486 177.584 0.046 0.000 1.209 40 A CA 3.416 55.489 52.037 0.061 0.000 0.614 40 A CB -1.205 17.827 19.000 0.054 0.000 0.852 40 A HN -0.169 7.903 8.150 0.142 0.164 0.447 41 S N -2.486 113.252 115.700 0.063 0.000 2.469 41 S HA -0.334 4.154 4.470 0.031 0.000 0.238 41 S C 2.372 176.987 174.600 0.026 0.000 0.998 41 S CA 3.359 61.586 58.200 0.046 0.000 0.957 41 S CB -0.143 63.090 63.200 0.055 0.000 0.764 41 S HN -0.382 7.975 8.310 0.078 0.000 0.514 42 E N 2.083 122.293 120.200 0.017 0.000 2.016 42 E HA -0.223 4.078 4.350 -0.080 0.000 0.190 42 E C 1.748 178.297 176.600 -0.084 0.000 0.985 42 E CA 2.619 58.967 56.400 -0.086 0.000 0.802 42 E CB -0.284 29.253 29.700 -0.272 0.000 0.762 42 E HN -0.394 7.988 8.360 0.072 0.021 0.448 43 A N -1.482 121.300 122.820 -0.064 0.000 2.178 43 A HA -0.170 4.197 4.320 -0.059 -0.082 0.218 43 A C 2.494 180.069 177.584 -0.016 0.000 1.157 43 A CA 2.529 54.540 52.037 -0.042 0.000 0.689 43 A CB -0.623 18.362 19.000 -0.025 0.000 0.787 43 A HN -0.011 7.983 8.150 -0.059 0.121 0.465 44 I N -1.210 119.356 120.570 -0.006 0.000 2.512 44 I HA -0.397 3.778 4.170 0.008 0.000 0.247 44 I C 1.184 177.309 176.117 0.012 0.000 1.094 44 I CA 3.332 64.636 61.300 0.007 0.000 1.427 44 I CB 0.359 38.367 38.000 0.014 0.000 1.149 44 I HN 0.538 8.579 8.210 -0.006 0.165 0.438 45 K N 0.324 120.728 120.400 0.007 0.000 2.442 45 K HA -0.242 4.094 4.320 0.027 0.000 0.198 45 K C 2.685 179.298 176.600 0.022 0.000 1.044 45 K CA 2.485 58.779 56.287 0.011 0.000 0.948 45 K CB -0.752 31.741 32.500 -0.010 0.000 0.762 45 K HN 0.039 8.171 8.250 0.002 0.120 0.472 46 L N -1.257 119.969 121.223 0.005 0.000 2.049 46 L HA -0.303 4.060 4.340 0.039 0.000 0.203 46 L C 1.208 178.111 176.870 0.056 0.000 1.074 46 L CA 3.400 58.254 54.840 0.023 0.000 0.749 46 L CB -0.141 41.904 42.059 -0.023 0.000 0.907 46 L HN 0.426 8.599 8.230 -0.012 0.050 0.439 47 A N -2.144 120.693 122.820 0.028 0.000 2.119 47 A HA -0.123 4.209 4.320 0.019 0.000 0.217 47 A C 1.616 179.216 177.584 0.027 0.000 1.153 47 A CA 2.254 54.304 52.037 0.022 0.000 0.692 47 A CB -0.376 18.630 19.000 0.010 0.000 0.799 47 A HN -0.236 7.757 8.150 0.013 0.165 0.458 48 R N -1.610 118.916 120.500 0.043 0.000 2.156 48 R HA -0.034 4.320 4.340 0.023 0.000 0.207 48 R C 1.447 177.788 176.300 0.068 0.000 1.040 48 R CA 1.120 57.245 56.100 0.043 0.000 1.013 48 R CB -0.051 30.273 30.300 0.040 0.000 0.931 48 R HN 0.504 8.669 8.270 0.044 0.130 0.465 49 H N 0.717 119.779 119.070 -0.012 0.000 2.421 49 H HA -0.248 4.302 4.556 -0.010 0.000 0.298 49 H C 1.338 176.658 175.328 -0.012 0.000 1.087 49 H CA 2.809 58.850 56.048 -0.013 0.000 1.330 49 H CB 0.004 29.756 29.762 -0.017 0.000 1.388 49 H HN -0.360 7.830 8.280 0.164 0.188 0.526 50 A N -3.554 119.258 122.820 -0.014 0.000 1.877 50 A HA -0.198 4.053 4.320 -0.115 0.000 0.216 50 A C 0.501 178.037 177.584 -0.079 0.000 1.186 50 A CA 1.283 53.279 52.037 -0.067 0.000 0.620 50 A CB 0.600 19.590 19.000 -0.017 0.000 0.822 50 A HN -0.045 8.144 8.150 0.069 0.002 0.443 51 G N -4.344 104.431 108.800 -0.042 0.000 2.131 51 G HA2 -0.339 3.656 3.960 -0.023 0.000 0.201 51 G HA3 -0.339 3.593 3.960 -0.047 0.000 0.201 51 G C -0.797 174.091 174.900 -0.020 0.000 1.000 51 G CA -0.421 44.659 45.100 -0.034 0.000 0.680 51 G HN -0.548 7.637 8.290 -0.016 0.095 0.514 52 R N -1.488 119.005 120.500 -0.012 0.000 2.944 52 R HA 0.401 4.735 4.340 -0.009 0.000 0.233 52 R C -0.399 175.901 176.300 -0.001 0.000 1.346 52 R CA -1.768 54.328 56.100 -0.007 0.000 1.082 52 R CB 2.098 32.393 30.300 -0.007 0.000 1.434 52 R HN -0.225 8.041 8.270 -0.007 0.000 0.510 53 K N -1.376 119.024 120.400 -0.001 0.000 2.362 53 K HA 0.154 4.475 4.320 0.003 0.000 0.203 53 K C -0.400 176.202 176.600 0.002 0.000 1.198 53 K CA 0.606 56.894 56.287 0.001 0.000 0.908 53 K CB 0.545 33.045 32.500 0.001 0.000 1.236 53 K HN 0.178 8.427 8.250 -0.002 0.000 0.487 54 T N 3.175 117.730 114.554 0.001 0.000 2.729 54 T HA -0.033 4.318 4.350 0.003 0.000 0.296 54 T C -0.696 174.005 174.700 0.002 0.000 0.928 54 T CA 0.131 62.232 62.100 0.002 0.000 1.045 54 T CB 0.012 68.881 68.868 0.001 0.000 0.902 54 T HN -0.391 7.849 8.240 -0.000 0.000 0.500 55 I N 6.224 126.796 120.570 0.003 0.000 2.575 55 I HA -0.134 4.173 4.170 0.001 -0.136 0.285 55 I C -0.472 175.646 176.117 0.002 0.000 1.085 55 I CA 0.563 61.865 61.300 0.002 0.000 1.403 55 I CB 0.563 38.565 38.000 0.004 0.000 1.409 55 I HN 0.327 8.539 8.210 0.004 0.000 0.557 56 K N 5.734 126.134 120.400 -0.000 0.000 2.349 56 K HA 0.315 4.636 4.320 0.001 0.000 0.243 56 K C -0.127 176.473 176.600 -0.001 0.000 1.058 56 K CA -1.894 54.393 56.287 -0.000 0.000 0.871 56 K CB 2.316 34.815 32.500 -0.002 0.000 1.337 56 K HN 0.188 8.749 8.250 -0.002 -0.313 0.469 57 A N 0.406 123.226 122.820 -0.000 0.000 2.070 57 A HA -0.189 4.132 4.320 0.002 0.000 0.220 57 A C 2.222 179.804 177.584 -0.003 0.000 1.159 57 A CA 2.779 54.816 52.037 -0.000 0.000 0.656 57 A CB -0.655 18.346 19.000 0.001 0.000 0.800 57 A HN 0.507 8.657 8.150 0.000 0.000 0.453 58 E N -1.129 119.068 120.200 -0.005 0.000 2.047 58 E HA -0.300 4.044 4.350 -0.009 0.000 0.191 58 E C 1.357 177.949 176.600 -0.015 0.000 0.987 58 E CA 3.254 59.649 56.400 -0.009 0.000 0.799 58 E CB -0.516 29.180 29.700 -0.007 0.000 0.752 58 E HN 0.462 8.774 8.360 -0.004 0.046 0.449 59 D N -1.027 119.365 120.400 -0.013 0.000 2.144 59 D HA -0.267 4.360 4.640 -0.023 0.000 0.199 59 D C 2.297 178.580 176.300 -0.029 0.000 0.984 59 D CA 3.832 57.821 54.000 -0.019 0.000 0.834 59 D CB -0.580 40.214 40.800 -0.010 0.000 0.955 59 D HN 0.064 8.333 8.370 -0.008 0.096 0.465 60 I N -0.211 120.348 120.570 -0.017 0.000 2.286 60 I HA -0.356 3.803 4.170 -0.019 0.000 0.248 60 I C 1.753 177.854 176.117 -0.026 0.000 1.115 60 I CA 2.977 64.268 61.300 -0.015 0.000 1.392 60 I CB -0.280 37.722 38.000 0.004 0.000 1.065 60 I HN -0.245 7.946 8.210 -0.010 0.012 0.418 61 E N 0.562 120.749 120.200 -0.022 0.000 2.110 61 E HA -0.326 4.016 4.350 -0.012 0.000 0.193 61 E C 2.725 179.301 176.600 -0.040 0.000 0.988 61 E CA 3.581 59.968 56.400 -0.021 0.000 0.804 61 E CB -0.062 29.630 29.700 -0.014 0.000 0.745 61 E HN -0.630 7.631 8.360 -0.015 0.090 0.458 62 L N -2.007 119.184 121.223 -0.054 0.000 2.162 62 L HA -0.170 4.131 4.340 -0.065 0.000 0.205 62 L C 1.953 178.736 176.870 -0.145 0.000 1.086 62 L CA 2.225 57.019 54.840 -0.077 0.000 0.778 62 L CB -0.021 42.003 42.059 -0.058 0.000 0.928 62 L HN 0.472 8.573 8.230 -0.043 0.103 0.446 63 A N -0.256 122.465 122.820 -0.165 0.000 1.877 63 A HA -0.369 3.718 4.320 -0.388 0.000 0.216 63 A C 1.797 179.128 177.584 -0.422 0.000 1.186 63 A CA 3.296 55.150 52.037 -0.306 0.000 0.620 63 A CB -0.752 18.128 19.000 -0.200 0.000 0.822 63 A HN 0.093 8.175 8.150 -0.113 0.000 0.443 64 V N -0.190 119.625 119.914 -0.166 0.000 2.283 64 V HA -0.430 3.741 4.120 0.085 0.000 0.243 64 V C 1.533 177.625 176.094 -0.003 0.000 1.039 64 V CA 4.552 66.844 62.300 -0.013 0.000 1.016 64 V CB 0.081 31.936 31.823 0.054 0.000 0.650 64 V HN 0.536 8.547 8.190 -0.100 0.119 0.449 65 R N -0.826 119.654 120.500 -0.033 0.000 2.120 65 R HA -0.329 4.024 4.340 0.022 0.000 0.234 65 R C 2.264 178.543 176.300 -0.034 0.000 1.123 65 R CA 2.497 58.589 56.100 -0.013 0.000 0.975 65 R CB -0.396 29.892 30.300 -0.019 0.000 0.866 65 R HN -0.497 7.753 8.270 -0.033 0.000 0.446 66 R N -2.017 118.408 120.500 -0.126 0.000 2.081 66 R HA -0.272 4.016 4.340 -0.087 0.000 0.235 66 R C 1.934 178.183 176.300 -0.085 0.000 1.131 66 R CA 2.702 58.708 56.100 -0.156 0.000 0.960 66 R CB -0.519 29.616 30.300 -0.276 0.000 0.856 66 R HN -0.007 8.015 8.270 -0.181 0.139 0.436 67 F N -1.988 117.958 119.950 -0.006 0.000 2.000 67 F HA -0.291 4.231 4.527 -0.007 0.000 0.295 67 F C 1.376 177.173 175.800 -0.005 0.000 1.159 67 F CA 2.625 60.621 58.000 -0.006 0.000 1.171 67 F CB 0.199 39.196 39.000 -0.005 0.000 0.971 67 F HN -0.554 7.458 8.300 -0.342 0.082 0.479 68 K N -7.654 112.879 120.400 0.222 0.000 2.782 68 K HA 0.037 4.406 4.320 0.082 0.000 0.227 68 K C -1.065 175.588 176.600 0.088 0.000 2.633 68 K CA 0.249 56.606 56.287 0.115 0.000 1.469 68 K CB 0.522 33.078 32.500 0.092 0.000 2.888 68 K HN 0.205 8.591 8.250 0.227 0.000 0.432 69 K N 0.000 120.460 120.400 0.101 0.000 2.780 69 K HA 0.000 4.351 4.320 0.051 0.000 0.191 69 K CA 0.000 56.328 56.287 0.068 0.000 0.838 69 K CB 0.000 32.527 32.500 0.045 0.000 1.064 69 K HN 0.000 8.328 8.250 0.130 0.000 0.543