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 1f55_1_A DATA FIRST_RESID 1 DATA SEQUENCE SSNLTEEQIA EFKEAFALFD KDNNGSISSS ELATVMRSLG LSPSEAEVND DATA SEQUENCE LMNEIDVDGN HQIEFSEFLA LMSRQLK 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 S HA 0.000 4.475 4.470 0.008 0.000 0.000 1 S C 0.000 174.607 174.600 0.012 0.000 0.000 1 S CA 0.000 58.206 58.200 0.010 0.000 0.000 1 S CB 0.000 63.201 63.200 0.001 0.000 0.000 2 S N -0.100 115.605 115.700 0.009 0.000 2.730 2 S HA 0.132 4.610 4.470 0.013 0.000 0.244 2 S C -1.125 173.481 174.600 0.010 0.000 1.022 2 S CA -0.054 58.152 58.200 0.010 0.000 1.014 2 S CB 0.376 63.580 63.200 0.008 0.000 0.963 2 S HN 0.188 8.501 8.310 0.006 0.000 0.540 3 N N 1.285 119.990 118.700 0.008 0.000 2.519 3 N HA 0.302 5.049 4.740 0.011 0.000 0.286 3 N C -1.245 174.270 175.510 0.009 0.000 1.079 3 N CA -0.107 52.948 53.050 0.008 0.000 0.878 3 N CB 1.476 39.964 38.487 0.002 0.000 1.375 3 N HN -0.296 8.032 8.380 0.006 0.056 0.514 4 L N -0.079 121.157 121.223 0.022 0.000 2.806 4 L HA 0.514 4.861 4.340 0.012 0.000 0.203 4 L C 0.035 176.931 176.870 0.043 0.000 1.435 4 L CA -0.260 54.602 54.840 0.035 0.000 2.687 4 L CB 0.055 42.157 42.059 0.072 0.000 2.525 4 L HN 0.025 8.269 8.230 0.024 0.000 0.963 5 T N -2.746 111.847 114.554 0.065 0.000 9.146 5 T HA -0.434 3.954 4.350 0.063 0.000 0.631 5 T C 0.990 175.734 174.700 0.073 0.000 1.221 5 T CA 2.057 64.193 62.100 0.061 0.000 3.343 5 T CB -1.134 67.756 68.868 0.036 0.000 2.456 5 T HN -0.218 8.067 8.240 0.076 0.000 0.348 6 E N -0.265 119.969 120.200 0.057 0.000 2.208 6 E HA -0.479 3.921 4.350 0.083 0.000 0.202 6 E C 2.091 178.717 176.600 0.044 0.000 1.014 6 E CA 3.133 59.569 56.400 0.059 0.000 0.819 6 E CB -0.555 29.167 29.700 0.037 0.000 0.735 6 E HN 0.402 8.789 8.360 0.045 0.000 0.469 7 E N -0.502 119.710 120.200 0.021 0.000 2.047 7 E HA -0.305 4.034 4.350 -0.018 0.000 0.191 7 E C 2.247 178.810 176.600 -0.062 0.000 0.987 7 E CA 3.005 59.396 56.400 -0.015 0.000 0.799 7 E CB -0.412 29.278 29.700 -0.017 0.000 0.752 7 E HN -0.054 8.286 8.360 0.025 0.034 0.449 8 Q N -0.776 118.998 119.800 -0.043 0.000 2.049 8 Q HA -0.230 3.829 4.340 -0.467 0.000 0.198 8 Q C 2.228 178.167 176.000 -0.102 0.000 0.971 8 Q CA 2.903 58.582 55.803 -0.206 0.000 0.833 8 Q CB -0.387 28.427 28.738 0.126 0.000 0.896 8 Q HN -0.371 7.747 8.270 0.018 0.163 0.434 9 I N 1.457 122.191 120.570 0.274 0.000 2.069 9 I HA -0.640 3.987 4.170 0.762 0.000 0.237 9 I C 1.735 178.069 176.117 0.362 0.000 1.053 9 I CA 3.906 65.493 61.300 0.478 0.000 1.311 9 I CB -0.574 37.616 38.000 0.318 0.000 1.030 9 I HN 0.430 8.654 8.210 0.206 0.110 0.398 10 A N -1.535 121.380 122.820 0.159 0.000 1.915 10 A HA -0.485 3.868 4.320 0.055 0.000 0.220 10 A C 2.174 179.790 177.584 0.053 0.000 1.198 10 A CA 3.449 55.528 52.037 0.071 0.000 0.647 10 A CB -1.261 17.749 19.000 0.017 0.000 0.825 10 A HN -0.111 8.009 8.150 0.124 0.104 0.456 11 E N -1.633 118.537 120.200 -0.050 0.000 2.077 11 E HA -0.317 3.993 4.350 -0.066 0.000 0.193 11 E C 2.715 179.323 176.600 0.015 0.000 0.989 11 E CA 3.247 59.571 56.400 -0.126 0.000 0.800 11 E CB -0.096 29.398 29.700 -0.344 0.000 0.746 11 E HN -0.713 7.593 8.360 -0.093 -0.002 0.452 12 F N -0.522 119.619 119.950 0.319 0.000 2.113 12 F HA -0.308 4.643 4.527 0.706 0.000 0.297 12 F C 2.009 178.303 175.800 0.823 0.000 1.103 12 F CA 2.687 61.076 58.000 0.647 0.000 1.248 12 F CB -0.759 38.476 39.000 0.392 0.000 0.999 12 F HN 0.428 8.485 8.300 -0.063 0.206 0.475 13 K N -0.665 120.208 120.400 0.789 0.000 2.052 13 K HA -0.522 3.671 4.320 -0.211 0.000 0.215 13 K C 2.333 179.045 176.600 0.186 0.000 1.053 13 K CA 4.031 60.392 56.287 0.123 0.000 0.934 13 K CB -0.554 31.773 32.500 -0.288 0.000 0.717 13 K HN 0.521 9.088 8.250 0.712 0.111 0.450 14 E N -1.960 118.308 120.200 0.113 0.000 2.085 14 E HA -0.352 3.994 4.350 -0.008 0.000 0.194 14 E C 2.360 178.937 176.600 -0.038 0.000 0.994 14 E CA 3.044 59.457 56.400 0.022 0.000 0.801 14 E CB -0.081 29.620 29.700 0.002 0.000 0.743 14 E HN -0.730 7.698 8.360 0.112 0.000 0.453 15 A N -0.623 122.207 122.820 0.016 0.000 1.858 15 A HA -0.226 3.845 4.320 -0.415 0.000 0.216 15 A C 1.835 178.935 177.584 -0.807 0.000 1.190 15 A CA 2.930 54.777 52.037 -0.317 0.000 0.617 15 A CB -0.733 18.311 19.000 0.073 0.000 0.827 15 A HN -0.568 7.610 8.150 0.185 0.083 0.443 16 F N 0.424 120.070 119.950 -0.506 0.000 2.032 16 F HA -0.549 3.531 4.527 -0.744 0.000 0.297 16 F C 1.030 176.640 175.800 -0.317 0.000 1.125 16 F CA 3.380 61.110 58.000 -0.449 0.000 1.202 16 F CB -0.048 39.158 39.000 0.344 0.000 0.958 16 F HN 0.473 8.848 8.300 0.336 0.127 0.491 17 A N -0.958 121.722 122.820 -0.232 0.000 1.915 17 A HA -0.442 3.646 4.320 -0.386 0.000 0.220 17 A C 1.739 179.084 177.584 -0.398 0.000 1.198 17 A CA 2.915 54.769 52.037 -0.305 0.000 0.647 17 A CB -0.661 18.296 19.000 -0.072 0.000 0.825 17 A HN -0.501 7.775 8.150 0.211 0.000 0.456 18 L N -2.543 118.410 121.223 -0.450 0.000 2.051 18 L HA -0.400 3.794 4.340 -0.243 0.000 0.214 18 L C 1.801 178.484 176.870 -0.311 0.000 1.076 18 L CA 2.409 57.005 54.840 -0.407 0.000 0.758 18 L CB 0.011 41.733 42.059 -0.561 0.000 0.890 18 L HN -0.768 7.132 8.230 -0.439 0.067 0.433 19 F N -5.990 113.773 119.950 -0.311 0.000 2.084 19 F HA -0.228 4.172 4.527 -0.212 0.000 0.296 19 F C 0.620 176.227 175.800 -0.322 0.000 1.111 19 F CA -0.591 57.222 58.000 -0.312 0.000 1.224 19 F CB -0.345 38.409 39.000 -0.410 0.000 0.991 19 F HN -0.648 6.900 8.300 -1.084 0.101 0.471 20 D N -1.066 119.148 120.400 -0.309 0.000 2.358 20 D HA -0.165 4.470 4.640 -0.176 -0.100 0.258 20 D C 0.224 176.431 176.300 -0.155 0.000 1.223 20 D CA 0.399 54.236 54.000 -0.270 0.000 0.886 20 D CB 0.057 40.570 40.800 -0.477 0.000 1.120 20 D HN -0.541 7.487 8.370 -0.570 0.000 0.482 21 K N 4.575 124.925 120.400 -0.083 0.000 2.476 21 K HA 0.001 4.284 4.320 -0.061 0.000 0.196 21 K C -0.581 175.995 176.600 -0.040 0.000 1.025 21 K CA 0.034 56.288 56.287 -0.054 0.000 1.138 21 K CB -0.205 32.276 32.500 -0.032 0.000 0.860 21 K HN -0.055 8.302 8.250 -0.067 -0.148 0.515 22 D N -2.443 117.933 120.400 -0.040 0.000 2.498 22 D HA 0.196 4.830 4.640 -0.011 0.000 0.223 22 D C -1.235 175.062 176.300 -0.004 0.000 1.125 22 D CA 0.377 54.369 54.000 -0.014 0.000 0.835 22 D CB 1.253 42.054 40.800 0.001 0.000 1.086 22 D HN 0.157 8.987 8.370 -0.060 -0.495 0.510 23 N N -2.804 115.886 118.700 -0.017 0.000 2.741 23 N HA -0.325 4.426 4.740 0.019 0.000 0.251 23 N C -0.813 174.743 175.510 0.077 0.000 1.112 23 N CA 1.367 54.430 53.050 0.022 0.000 0.750 23 N CB -2.113 36.380 38.487 0.009 0.000 1.119 23 N HN -0.313 8.264 8.380 -0.057 -0.231 0.561 24 N N -0.254 118.497 118.700 0.086 0.000 2.362 24 N HA 0.001 4.790 4.740 0.082 0.000 0.211 24 N C 0.614 176.232 175.510 0.180 0.000 1.170 24 N CA 0.298 53.411 53.050 0.105 0.000 0.828 24 N CB -0.350 38.184 38.487 0.079 0.000 1.034 24 N HN -0.177 8.360 8.380 0.058 -0.122 0.475 25 G N -0.988 107.990 108.800 0.298 0.000 2.180 25 G HA2 -0.489 3.852 3.960 0.635 0.000 0.263 25 G HA3 -0.489 3.602 3.960 0.218 0.000 0.263 25 G C -1.355 173.862 174.900 0.528 0.000 0.989 25 G CA 0.877 46.226 45.100 0.415 0.000 0.692 25 G HN 0.247 8.638 8.290 0.289 0.073 0.526 26 S N -1.702 114.291 115.700 0.488 0.000 2.564 26 S HA 0.537 5.422 4.470 0.479 -0.128 0.274 26 S C -1.854 172.887 174.600 0.235 0.000 1.124 26 S CA -1.353 57.079 58.200 0.387 0.000 0.869 26 S CB 2.708 66.027 63.200 0.198 0.000 1.105 26 S HN -0.884 7.737 8.310 0.346 -0.103 0.472 27 I N 3.227 123.917 120.570 0.199 0.000 2.498 27 I HA 0.406 4.773 4.170 -0.006 -0.200 0.290 27 I C -1.027 175.131 176.117 0.067 0.000 1.032 27 I CA -1.035 60.301 61.300 0.059 0.000 1.073 27 I CB 4.417 42.435 38.000 0.030 0.000 1.251 27 I HN 0.479 8.747 8.210 0.260 0.098 0.426 28 S N 6.351 122.074 115.700 0.039 0.000 2.718 28 S HA 0.644 5.315 4.470 0.072 -0.157 0.292 28 S C 0.696 175.313 174.600 0.027 0.000 1.125 28 S CA -1.522 56.707 58.200 0.048 0.000 1.013 28 S CB 1.796 65.022 63.200 0.043 0.000 1.192 28 S HN 0.448 9.015 8.310 0.017 -0.247 0.535 29 S N 1.913 117.631 115.700 0.030 0.000 2.354 29 S HA -0.362 4.110 4.470 0.003 0.000 0.219 29 S C 2.077 176.671 174.600 -0.010 0.000 1.035 29 S CA 4.228 62.432 58.200 0.006 0.000 1.037 29 S CB -0.233 62.968 63.200 0.002 0.000 0.956 29 S HN 0.580 8.918 8.310 0.046 0.000 0.428 30 S N 0.724 116.419 115.700 -0.007 0.000 2.370 30 S HA -0.393 4.068 4.470 -0.016 0.000 0.226 30 S C 1.875 176.465 174.600 -0.016 0.000 1.033 30 S CA 3.549 61.742 58.200 -0.012 0.000 1.011 30 S CB -0.262 62.934 63.200 -0.007 0.000 0.852 30 S HN -0.070 8.239 8.310 -0.001 0.000 0.457 31 E N 2.667 122.859 120.200 -0.013 0.000 2.045 31 E HA -0.372 3.966 4.350 -0.019 0.000 0.212 31 E C 2.951 179.535 176.600 -0.028 0.000 1.039 31 E CA 2.953 59.341 56.400 -0.021 0.000 0.860 31 E CB -0.567 29.119 29.700 -0.023 0.000 0.776 31 E HN -0.171 8.185 8.360 -0.005 0.000 0.467 32 L N -2.306 118.887 121.223 -0.050 0.000 2.265 32 L HA -0.258 4.010 4.340 -0.120 0.000 0.215 32 L C 2.060 178.871 176.870 -0.098 0.000 1.117 32 L CA 2.311 57.082 54.840 -0.114 0.000 0.782 32 L CB -0.116 41.849 42.059 -0.156 0.000 0.914 32 L HN -0.513 7.692 8.230 -0.042 0.000 0.441 33 A N -1.557 121.228 122.820 -0.057 0.000 1.970 33 A HA -0.107 4.180 4.320 -0.055 0.000 0.216 33 A C 1.882 179.450 177.584 -0.026 0.000 1.170 33 A CA 2.943 54.954 52.037 -0.044 0.000 0.645 33 A CB -0.587 18.394 19.000 -0.031 0.000 0.816 33 A HN -0.706 7.249 8.150 -0.044 0.168 0.447 34 T N -2.515 112.030 114.554 -0.015 0.000 3.051 34 T HA -0.260 4.088 4.350 -0.004 0.000 0.269 34 T C 1.490 176.198 174.700 0.014 0.000 1.127 34 T CA 3.278 65.377 62.100 -0.002 0.000 1.107 34 T CB -0.440 68.427 68.868 -0.002 0.000 0.898 34 T HN 0.448 8.486 8.240 -0.018 0.191 0.517 35 V N 1.119 121.047 119.914 0.024 0.000 2.809 35 V HA -0.206 3.972 4.120 0.096 0.000 0.256 35 V C 0.815 176.933 176.094 0.041 0.000 1.080 35 V CA 3.321 65.663 62.300 0.071 0.000 1.102 35 V CB -0.118 31.765 31.823 0.100 0.000 0.705 35 V HN -0.695 7.317 8.190 0.001 0.178 0.475 36 M N -2.656 116.949 119.600 0.009 0.000 2.338 36 M HA 0.086 4.577 4.480 0.017 0.000 0.276 36 M C 0.734 177.036 176.300 0.003 0.000 1.057 36 M CA 1.047 56.351 55.300 0.006 0.000 1.079 36 M CB 1.333 33.927 32.600 -0.010 0.000 1.547 36 M HN -0.462 7.681 8.290 -0.005 0.144 0.549 37 R N 0.624 121.123 120.500 -0.000 0.000 2.073 37 R HA -0.305 4.127 4.340 -0.003 -0.093 0.234 37 R C 2.305 178.606 176.300 0.002 0.000 1.134 37 R CA 3.943 60.042 56.100 -0.002 0.000 0.952 37 R CB -0.080 30.218 30.300 -0.004 0.000 0.850 37 R HN -0.393 7.780 8.270 -0.002 0.096 0.433 38 S N -0.804 114.899 115.700 0.005 0.000 2.423 38 S HA -0.199 4.273 4.470 0.003 0.000 0.231 38 S C 1.380 175.984 174.600 0.007 0.000 1.014 38 S CA 2.285 60.488 58.200 0.005 0.000 0.965 38 S CB -0.300 62.904 63.200 0.007 0.000 0.785 38 S HN -0.632 7.682 8.310 0.007 0.000 0.495 39 L N -0.986 120.243 121.223 0.010 0.000 2.072 39 L HA -0.053 4.294 4.340 0.012 0.000 0.205 39 L C 0.499 177.374 176.870 0.008 0.000 1.079 39 L CA 0.860 55.707 54.840 0.011 0.000 0.752 39 L CB 0.242 42.310 42.059 0.016 0.000 0.906 39 L HN -0.448 7.651 8.230 0.012 0.138 0.436 40 G N -3.499 105.304 108.800 0.005 0.000 2.508 40 G HA2 -0.193 3.768 3.960 0.002 0.000 0.232 40 G HA3 -0.193 3.769 3.960 0.004 0.000 0.232 40 G C -1.697 173.204 174.900 0.002 0.000 1.450 40 G CA -0.100 45.002 45.100 0.003 0.000 0.923 40 G HN -0.425 7.868 8.290 0.005 0.000 0.559 41 L N -0.081 121.142 121.223 -0.000 0.000 2.718 41 L HA 0.313 4.651 4.340 -0.002 0.000 0.247 41 L C -0.553 176.314 176.870 -0.005 0.000 1.028 41 L CA 0.790 55.628 54.840 -0.003 0.000 1.031 41 L CB 1.663 43.719 42.059 -0.004 0.000 1.910 41 L HN -0.588 7.641 8.230 -0.001 0.000 0.526 42 S N 0.306 116.003 115.700 -0.006 0.000 3.436 42 S HA -0.188 4.277 4.470 -0.008 0.000 0.393 42 S C -1.628 172.966 174.600 -0.010 0.000 0.914 42 S CA 0.097 58.293 58.200 -0.007 0.000 1.317 42 S CB -0.278 62.919 63.200 -0.006 0.000 0.920 42 S HN -0.104 8.203 8.310 -0.005 0.000 0.564 43 P HA 0.144 4.556 4.420 -0.013 0.000 0.274 43 P C -1.663 175.628 177.300 -0.015 0.000 1.237 43 P CA -0.475 62.616 63.100 -0.015 0.000 0.793 43 P CB 1.191 32.880 31.700 -0.019 0.000 0.977 44 S N 0.557 116.248 115.700 -0.016 0.000 2.687 44 S HA 0.161 4.621 4.470 -0.016 0.000 0.283 44 S C 1.397 175.985 174.600 -0.020 0.000 1.170 44 S CA -0.971 57.219 58.200 -0.016 0.000 1.008 44 S CB 2.308 65.499 63.200 -0.015 0.000 1.026 44 S HN -0.072 8.229 8.310 -0.015 0.000 0.541 45 E N 3.034 123.221 120.200 -0.021 0.000 2.136 45 E HA -0.518 3.817 4.350 -0.026 0.000 0.208 45 E C 1.741 178.326 176.600 -0.025 0.000 1.035 45 E CA 3.047 59.432 56.400 -0.026 0.000 0.838 45 E CB -0.991 28.691 29.700 -0.030 0.000 0.748 45 E HN 0.678 9.025 8.360 -0.020 0.000 0.459 46 A N -0.022 122.784 122.820 -0.022 0.000 1.869 46 A HA -0.338 3.969 4.320 -0.021 0.000 0.218 46 A C 2.507 180.079 177.584 -0.020 0.000 1.203 46 A CA 3.098 55.123 52.037 -0.020 0.000 0.638 46 A CB -0.962 18.028 19.000 -0.017 0.000 0.831 46 A HN 0.187 8.320 8.150 -0.021 0.004 0.450 47 E N -2.274 117.914 120.200 -0.020 0.000 2.112 47 E HA -0.190 4.147 4.350 -0.021 0.000 0.190 47 E C 2.397 178.980 176.600 -0.028 0.000 0.979 47 E CA 2.155 58.542 56.400 -0.023 0.000 0.814 47 E CB -0.201 29.486 29.700 -0.021 0.000 0.762 47 E HN -0.413 7.936 8.360 -0.019 0.000 0.460 48 V N 0.484 120.381 119.914 -0.028 0.000 2.216 48 V HA -0.480 3.616 4.120 -0.040 0.000 0.243 48 V C 1.502 177.579 176.094 -0.028 0.000 1.044 48 V CA 4.083 66.364 62.300 -0.032 0.000 0.995 48 V CB -0.604 31.203 31.823 -0.026 0.000 0.633 48 V HN 0.499 8.499 8.190 -0.025 0.176 0.446 49 N N -1.197 117.490 118.700 -0.022 0.000 2.137 49 N HA -0.435 4.303 4.740 -0.003 0.000 0.190 49 N C 1.891 177.396 175.510 -0.009 0.000 1.017 49 N CA 3.125 56.168 53.050 -0.012 0.000 0.859 49 N CB -0.116 38.358 38.487 -0.022 0.000 1.002 49 N HN 0.118 8.372 8.380 -0.024 0.112 0.428 50 D N 0.924 121.314 120.400 -0.016 0.000 2.106 50 D HA -0.291 4.344 4.640 -0.009 0.000 0.191 50 D C 2.087 178.375 176.300 -0.020 0.000 0.997 50 D CA 3.311 57.302 54.000 -0.015 0.000 0.834 50 D CB -0.268 40.520 40.800 -0.019 0.000 0.956 50 D HN -0.581 7.761 8.370 -0.020 0.017 0.448 51 L N -0.356 120.846 121.223 -0.035 0.000 1.989 51 L HA -0.351 3.959 4.340 -0.050 0.000 0.211 51 L C 2.109 178.956 176.870 -0.039 0.000 1.071 51 L CA 3.518 58.326 54.840 -0.053 0.000 0.749 51 L CB 0.199 42.203 42.059 -0.091 0.000 0.890 51 L HN -0.503 7.705 8.230 -0.037 0.000 0.431 52 M N -1.869 117.714 119.600 -0.028 0.000 2.149 52 M HA -0.455 4.026 4.480 0.003 0.000 0.261 52 M C 1.736 178.052 176.300 0.026 0.000 1.064 52 M CA 2.970 58.273 55.300 0.004 0.000 1.102 52 M CB -0.483 32.128 32.600 0.018 0.000 1.369 52 M HN -0.596 7.674 8.290 -0.034 0.000 0.408 53 N N 0.086 118.799 118.700 0.022 0.000 2.109 53 N HA -0.268 4.499 4.740 0.045 0.000 0.188 53 N C 2.754 178.273 175.510 0.015 0.000 1.034 53 N CA 3.096 56.164 53.050 0.029 0.000 0.846 53 N CB 0.119 38.621 38.487 0.025 0.000 1.010 53 N HN 0.465 8.642 8.380 0.011 0.209 0.425 54 E N -1.159 119.043 120.200 0.003 0.000 2.233 54 E HA -0.286 4.061 4.350 -0.005 0.000 0.199 54 E C 0.870 177.469 176.600 -0.002 0.000 1.004 54 E CA 2.650 59.047 56.400 -0.004 0.000 0.819 54 E CB -0.305 29.387 29.700 -0.012 0.000 0.738 54 E HN 0.325 8.572 8.360 -0.002 0.113 0.478 55 I N -7.509 113.067 120.570 0.010 0.000 4.035 55 I HA -0.038 4.133 4.170 0.000 0.000 0.321 55 I C -0.677 175.455 176.117 0.025 0.000 1.289 55 I CA 0.231 61.543 61.300 0.020 0.000 1.236 55 I CB 1.016 39.052 38.000 0.059 0.000 1.076 55 I HN -0.903 7.167 8.210 0.013 0.147 0.418 56 D N 2.183 122.600 120.400 0.029 0.000 2.380 56 D HA -0.145 4.673 4.640 0.038 -0.155 0.270 56 D C 0.985 177.290 176.300 0.008 0.000 1.363 56 D CA 0.783 54.800 54.000 0.028 0.000 1.057 56 D CB -0.888 39.935 40.800 0.038 0.000 1.096 56 D HN -0.356 7.881 8.370 0.028 0.150 0.524 57 V N 1.597 121.510 119.914 -0.001 0.000 2.490 57 V HA -0.244 3.865 4.120 -0.017 0.000 0.250 57 V C 0.903 176.989 176.094 -0.013 0.000 1.061 57 V CA 2.284 64.575 62.300 -0.015 0.000 1.064 57 V CB -0.193 31.614 31.823 -0.026 0.000 0.670 57 V HN -0.162 8.243 8.190 0.003 -0.213 0.461 58 D N -0.735 119.658 120.400 -0.013 0.000 2.277 58 D HA -0.025 4.604 4.640 -0.019 0.000 0.209 58 D C 0.687 176.972 176.300 -0.025 0.000 0.970 58 D CA 0.139 54.126 54.000 -0.021 0.000 0.874 58 D CB 0.660 41.444 40.800 -0.027 0.000 0.982 58 D HN -0.265 8.082 8.370 -0.008 0.018 0.504 59 G N 1.940 110.728 108.800 -0.019 0.000 2.638 59 G HA2 -0.348 3.729 3.960 0.027 0.000 0.269 59 G HA3 -0.348 3.615 3.960 0.006 0.000 0.269 59 G C -0.474 174.367 174.900 -0.098 0.000 1.141 59 G CA 0.204 45.299 45.100 -0.007 0.000 1.081 59 G HN -0.416 8.004 8.290 -0.011 -0.136 0.527 60 N N 1.110 119.712 118.700 -0.163 0.000 2.351 60 N HA 0.121 4.397 4.740 -0.773 0.000 0.254 60 N C -0.668 174.524 175.510 -0.530 0.000 1.241 60 N CA -1.496 51.262 53.050 -0.486 0.000 0.883 60 N CB 0.419 38.763 38.487 -0.239 0.000 1.202 60 N HN -0.057 8.729 8.380 -0.071 -0.449 0.512 61 H N -6.671 112.409 119.070 0.017 0.000 3.109 61 H HA -0.428 4.134 4.556 0.010 0.000 0.245 61 H C -2.109 173.232 175.328 0.022 0.000 1.187 61 H CA 1.654 57.711 56.048 0.015 0.000 1.136 61 H CB -3.545 26.225 29.762 0.013 0.000 1.243 61 H HN 0.191 8.599 8.280 0.163 -0.031 0.328 62 Q N -7.263 112.600 119.800 0.104 0.000 2.776 62 Q HA 0.667 5.130 4.340 0.090 -0.069 0.289 62 Q C -2.565 173.488 176.000 0.089 0.000 0.912 62 Q CA -1.000 54.857 55.803 0.091 0.000 0.789 62 Q CB 4.490 33.281 28.738 0.088 0.000 1.498 62 Q HN -0.419 8.252 8.270 0.064 -0.363 0.408 63 I N -6.375 114.274 120.570 0.132 0.000 2.828 63 I HA 0.605 5.002 4.170 0.108 -0.163 0.302 63 I C -1.643 174.638 176.117 0.273 0.000 1.101 63 I CA -2.269 59.128 61.300 0.161 0.000 1.031 63 I CB 4.220 42.318 38.000 0.164 0.000 1.231 63 I HN 0.369 8.570 8.210 0.145 0.097 0.427 64 E N 2.587 122.910 120.200 0.204 0.000 2.254 64 E HA 0.329 5.029 4.350 0.350 -0.140 0.261 64 E C 0.449 177.049 176.600 0.001 0.000 1.051 64 E CA -1.751 54.762 56.400 0.188 0.000 0.902 64 E CB 1.790 31.535 29.700 0.074 0.000 1.168 64 E HN -0.192 8.570 8.360 0.122 -0.329 0.423 65 F N 4.285 123.739 119.950 -0.826 0.000 2.021 65 F HA -0.462 3.163 4.527 -1.503 0.000 0.297 65 F C 1.031 176.692 175.800 -0.233 0.000 1.152 65 F CA 4.761 62.107 58.000 -1.089 0.000 1.201 65 F CB 0.185 38.514 39.000 -1.118 0.000 0.951 65 F HN -0.192 7.752 8.300 -0.594 0.000 0.504 66 S N -1.303 114.076 115.700 -0.534 0.000 2.399 66 S HA -0.555 3.466 4.470 -0.748 0.000 0.235 66 S C 2.250 176.610 174.600 -0.400 0.000 1.063 66 S CA 3.536 61.430 58.200 -0.510 0.000 1.070 66 S CB -0.578 62.524 63.200 -0.162 0.000 0.904 66 S HN 0.299 8.568 8.310 -0.068 0.000 0.456 67 E N 0.611 120.687 120.200 -0.207 0.000 2.077 67 E HA -0.333 3.942 4.350 -0.125 0.000 0.193 67 E C 2.027 178.569 176.600 -0.097 0.000 0.989 67 E CA 2.490 58.826 56.400 -0.106 0.000 0.800 67 E CB -0.375 29.328 29.700 0.006 0.000 0.746 67 E HN -0.674 7.499 8.360 -0.148 0.099 0.452 68 F N 0.973 120.820 119.950 -0.172 0.000 2.250 68 F HA -0.338 4.176 4.527 -0.022 0.000 0.301 68 F C 1.036 176.645 175.800 -0.317 0.000 1.077 68 F CA 2.251 60.194 58.000 -0.094 0.000 1.348 68 F CB -0.295 38.825 39.000 0.199 0.000 1.040 68 F HN 0.054 8.329 8.300 0.110 0.091 0.509 69 L N -2.575 118.077 121.223 -0.952 0.000 2.179 69 L HA -0.248 3.104 4.340 -1.646 0.000 0.208 69 L C 1.290 177.761 176.870 -0.665 0.000 1.096 69 L CA 2.289 56.465 54.840 -1.108 0.000 0.779 69 L CB -1.570 39.942 42.059 -0.912 0.000 0.922 69 L HN -0.268 7.362 8.230 -0.764 0.142 0.443 70 A N -1.542 121.020 122.820 -0.430 0.000 1.877 70 A HA -0.219 3.953 4.320 -0.247 0.000 0.216 70 A C 1.546 178.990 177.584 -0.234 0.000 1.186 70 A CA 2.528 54.404 52.037 -0.268 0.000 0.620 70 A CB -0.209 18.682 19.000 -0.181 0.000 0.822 70 A HN -0.663 7.134 8.150 -0.406 0.109 0.443 71 L N -4.181 116.913 121.223 -0.216 0.000 2.202 71 L HA -0.035 4.237 4.340 -0.113 0.000 0.205 71 L C 1.427 178.183 176.870 -0.190 0.000 1.083 71 L CA 1.080 55.835 54.840 -0.142 0.000 0.790 71 L CB -0.385 41.638 42.059 -0.059 0.000 0.942 71 L HN -0.602 7.497 8.230 -0.217 0.000 0.452 72 M N -1.333 118.059 119.600 -0.346 0.000 2.970 72 M HA -0.228 4.173 4.480 -0.130 0.000 0.284 72 M C -0.016 176.051 176.300 -0.389 0.000 1.084 72 M CA 1.527 56.577 55.300 -0.418 0.000 1.072 72 M CB 0.528 32.448 32.600 -1.133 0.000 1.177 72 M HN -0.150 7.772 8.290 -0.435 0.107 0.546 73 S N -1.454 113.850 115.700 -0.660 0.000 3.491 73 S HA -0.420 3.909 4.470 -0.235 0.000 0.371 73 S C -1.197 173.392 174.600 -0.017 0.000 0.980 73 S CA 0.950 58.985 58.200 -0.275 0.000 1.204 73 S CB -1.041 62.030 63.200 -0.215 0.000 0.915 73 S HN 0.155 7.727 8.310 -1.230 0.000 0.482 74 R N -3.396 117.184 120.500 0.133 0.000 3.952 74 R HA -0.418 4.065 4.340 0.239 0.000 0.406 74 R C -1.540 174.807 176.300 0.079 0.000 0.241 74 R CA 2.102 58.303 56.100 0.168 0.000 1.300 74 R CB -1.570 28.817 30.300 0.146 0.000 1.045 74 R HN -0.200 8.184 8.270 0.189 0.000 0.542 75 Q N -4.550 115.289 119.800 0.063 0.000 2.305 75 Q HA 0.010 4.363 4.340 0.022 0.000 0.176 75 Q C -0.048 175.970 176.000 0.030 0.000 0.708 75 Q CA 0.494 56.320 55.803 0.038 0.000 0.888 75 Q CB 0.601 29.369 28.738 0.050 0.000 1.240 75 Q HN -0.067 8.245 8.270 0.070 0.000 0.392 76 L N -0.414 120.831 121.223 0.036 0.000 3.383 76 L HA 0.266 4.618 4.340 0.020 0.000 0.169 76 L C -0.182 176.705 176.870 0.029 0.000 1.161 76 L CA 0.363 55.219 54.840 0.027 0.000 0.847 76 L CB 0.866 42.941 42.059 0.026 0.000 1.514 76 L HN -0.386 7.873 8.230 0.048 0.000 0.582 77 K N 0.000 120.419 120.400 0.032 0.000 0.000 77 K HA 0.000 4.337 4.320 0.028 0.000 0.000 77 K CA 0.000 56.305 56.287 0.030 0.000 0.000 77 K CB 0.000 32.514 32.500 0.023 0.000 0.000 77 K HN 0.000 8.271 8.250 0.035 0.000 0.000