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 1jm7_2_B DATA FIRST_RESID 26 DATA SEQUENCE MEPDGRGAWA HSRAALDRLE KLLRCSRCTN ILREPVCLGG CEHIFCSNCV DATA SEQUENCE SDCIGTGCPV CYTPAWIQDL KINRQLDSMI QLCSKLRNLL HDNELSD 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 26 M HA 0.000 4.487 4.480 0.012 0.000 0.227 26 M C 0.000 176.310 176.300 0.017 0.000 1.140 26 M CA 0.000 55.309 55.300 0.015 0.000 0.988 26 M CB 0.000 32.611 32.600 0.019 0.000 1.302 27 E N 1.332 121.545 120.200 0.021 0.000 3.117 27 E HA -0.087 4.280 4.350 0.027 0.000 0.156 27 E C -2.686 173.930 176.600 0.026 0.000 1.699 27 E CA -0.381 56.033 56.400 0.024 0.000 0.728 27 E CB -0.829 28.883 29.700 0.019 0.000 1.091 27 E HN -0.019 8.354 8.360 0.021 0.000 0.369 28 P HA -0.122 4.311 4.420 0.023 0.000 0.256 28 P C -1.580 175.737 177.300 0.029 0.000 1.189 28 P CA 0.396 63.514 63.100 0.031 0.000 0.808 28 P CB 0.046 31.774 31.700 0.046 0.000 0.793 29 D N 3.528 123.941 120.400 0.022 0.000 2.400 29 D HA 0.017 4.680 4.640 0.039 0.000 0.272 29 D C -0.086 176.229 176.300 0.025 0.000 1.220 29 D CA -0.922 53.095 54.000 0.028 0.000 0.897 29 D CB -0.443 40.372 40.800 0.025 0.000 1.134 29 D HN -0.206 8.173 8.370 0.016 0.000 0.507 30 G N 0.824 109.641 108.800 0.028 0.000 2.221 30 G HA2 -0.340 3.640 3.960 0.034 0.000 0.265 30 G HA3 -0.340 3.642 3.960 0.037 0.000 0.265 30 G C -0.193 174.705 174.900 -0.004 0.000 1.041 30 G CA 0.652 45.767 45.100 0.025 0.000 0.807 30 G HN 0.202 8.510 8.290 0.030 0.000 0.502 31 R N -0.791 119.699 120.500 -0.016 0.000 2.064 31 R HA 0.004 4.332 4.340 -0.020 0.000 0.210 31 R C 1.484 177.756 176.300 -0.046 0.000 1.221 31 R CA 0.880 56.966 56.100 -0.023 0.000 1.055 31 R CB 0.377 30.670 30.300 -0.011 0.000 0.946 31 R HN -0.149 8.097 8.270 -0.014 0.015 0.459 32 G N -0.434 108.333 108.800 -0.056 0.000 3.287 32 G HA2 -0.013 3.901 3.960 -0.076 0.000 0.172 32 G HA3 -0.013 3.906 3.960 -0.069 0.000 0.172 32 G C -1.419 173.387 174.900 -0.157 0.000 1.922 32 G CA -0.354 44.695 45.100 -0.084 0.000 0.952 32 G HN -0.188 8.077 8.290 -0.042 0.000 0.520 33 A N -0.343 122.354 122.820 -0.205 0.000 2.475 33 A HA 0.249 4.300 4.320 -0.449 0.000 0.301 33 A C -0.982 176.409 177.584 -0.323 0.000 1.059 33 A CA -0.496 51.293 52.037 -0.412 0.000 0.710 33 A CB 1.665 20.339 19.000 -0.544 0.000 1.288 33 A HN -0.190 7.873 8.150 -0.146 0.000 0.408 34 W N -2.278 118.855 121.300 -0.278 0.000 4.435 34 W HA -0.440 3.932 4.660 -0.479 0.000 0.351 34 W C 0.054 176.358 176.519 -0.358 0.000 1.319 34 W CA -0.581 56.549 57.345 -0.359 0.000 0.791 34 W CB -2.018 27.291 29.460 -0.251 0.000 2.419 34 W HN 0.300 7.993 8.180 -0.811 0.000 1.406 35 A N -0.398 122.298 122.820 -0.206 0.000 1.861 35 A HA -0.296 4.004 4.320 -0.033 0.000 0.212 35 A C 0.784 178.330 177.584 -0.064 0.000 1.199 35 A CA 2.133 54.112 52.037 -0.096 0.000 0.613 35 A CB -0.128 18.838 19.000 -0.057 0.000 0.846 35 A HN 0.034 7.971 8.150 -0.315 0.023 0.446 36 H N -3.436 115.674 119.070 0.066 0.000 2.456 36 H HA -0.227 4.357 4.556 0.045 0.000 0.296 36 H C 2.260 177.636 175.328 0.080 0.000 1.079 36 H CA 1.907 57.991 56.048 0.060 0.000 1.322 36 H CB -0.914 28.875 29.762 0.045 0.000 1.388 36 H HN 0.348 8.426 8.280 -0.338 0.000 0.538 37 S N -0.963 114.795 115.700 0.098 0.000 2.387 37 S HA -0.204 4.462 4.470 0.327 0.000 0.226 37 S C 2.105 176.764 174.600 0.097 0.000 1.026 37 S CA 2.902 61.222 58.200 0.200 0.000 0.972 37 S CB -0.562 62.725 63.200 0.146 0.000 0.814 37 S HN 0.221 8.235 8.310 -0.448 0.027 0.477 38 R N 0.942 121.478 120.500 0.059 0.000 2.081 38 R HA -0.396 3.977 4.340 0.056 0.000 0.235 38 R C 2.100 178.439 176.300 0.065 0.000 1.131 38 R CA 3.392 59.529 56.100 0.062 0.000 0.960 38 R CB -0.277 30.068 30.300 0.075 0.000 0.856 38 R HN -0.704 7.483 8.270 0.028 0.099 0.436 39 A N -1.612 121.252 122.820 0.074 0.000 1.873 39 A HA -0.157 4.195 4.320 0.054 0.000 0.215 39 A C 1.567 179.188 177.584 0.061 0.000 1.186 39 A CA 2.713 54.790 52.037 0.065 0.000 0.616 39 A CB -0.579 18.463 19.000 0.071 0.000 0.823 39 A HN -0.700 7.499 8.150 0.083 0.000 0.442 40 A N -1.339 121.529 122.820 0.080 0.000 1.908 40 A HA -0.262 4.088 4.320 0.051 0.000 0.218 40 A C 1.837 179.449 177.584 0.046 0.000 1.181 40 A CA 2.761 54.837 52.037 0.065 0.000 0.627 40 A CB -0.650 18.402 19.000 0.087 0.000 0.818 40 A HN -0.622 7.594 8.150 0.110 0.000 0.445 41 L N -2.323 118.929 121.223 0.047 0.000 2.042 41 L HA -0.385 3.968 4.340 0.021 0.000 0.210 41 L C 1.517 178.401 176.870 0.022 0.000 1.076 41 L CA 3.268 58.125 54.840 0.028 0.000 0.749 41 L CB -0.119 41.954 42.059 0.023 0.000 0.893 41 L HN 0.180 8.447 8.230 0.062 0.000 0.432 42 D N -2.559 117.858 120.400 0.027 0.000 2.178 42 D HA -0.247 4.572 4.640 0.017 -0.169 0.201 42 D C 2.549 178.858 176.300 0.015 0.000 0.980 42 D CA 3.279 57.291 54.000 0.021 0.000 0.842 42 D CB -0.506 40.309 40.800 0.026 0.000 0.948 42 D HN -0.464 7.847 8.370 0.036 0.081 0.472 43 R N -0.939 119.571 120.500 0.018 0.000 2.073 43 R HA -0.250 4.096 4.340 0.010 0.000 0.234 43 R C 2.520 178.822 176.300 0.005 0.000 1.134 43 R CA 2.680 58.787 56.100 0.012 0.000 0.952 43 R CB -0.169 30.139 30.300 0.014 0.000 0.850 43 R HN -0.765 7.385 8.270 0.024 0.134 0.433 44 L N -0.844 120.382 121.223 0.005 0.000 2.141 44 L HA -0.305 4.031 4.340 -0.006 0.000 0.209 44 L C 1.546 178.413 176.870 -0.005 0.000 1.094 44 L CA 2.631 57.470 54.840 -0.002 0.000 0.763 44 L CB -0.012 42.047 42.059 -0.001 0.000 0.908 44 L HN -0.670 7.566 8.230 0.010 0.000 0.437 45 E N -0.726 119.474 120.200 -0.001 0.000 2.118 45 E HA -0.470 3.877 4.350 -0.005 0.000 0.195 45 E C 2.263 178.860 176.600 -0.006 0.000 0.992 45 E CA 3.423 59.821 56.400 -0.003 0.000 0.804 45 E CB -0.349 29.352 29.700 0.002 0.000 0.741 45 E HN -0.275 7.983 8.360 0.003 0.104 0.458 46 K N -2.647 117.751 120.400 -0.004 0.000 2.152 46 K HA -0.234 4.083 4.320 -0.004 0.000 0.206 46 K C 1.469 178.060 176.600 -0.014 0.000 1.048 46 K CA 2.594 58.878 56.287 -0.006 0.000 0.933 46 K CB -0.398 32.101 32.500 -0.002 0.000 0.721 46 K HN -0.541 7.699 8.250 -0.001 0.010 0.447 47 L N -3.691 117.521 121.223 -0.018 0.000 2.156 47 L HA -0.173 4.147 4.340 -0.033 0.000 0.208 47 L C 0.919 177.768 176.870 -0.035 0.000 1.095 47 L CA 1.067 55.890 54.840 -0.029 0.000 0.770 47 L CB -0.138 41.905 42.059 -0.028 0.000 0.914 47 L HN -0.549 7.535 8.230 -0.013 0.138 0.439 48 L N -4.411 116.797 121.223 -0.026 0.000 2.375 48 L HA 0.012 4.332 4.340 -0.033 0.000 0.215 48 L C 0.669 177.525 176.870 -0.024 0.000 1.108 48 L CA -0.197 54.628 54.840 -0.026 0.000 0.830 48 L CB 0.428 42.478 42.059 -0.016 0.000 0.959 48 L HN -0.879 7.207 8.230 -0.019 0.132 0.457 49 R N -0.670 119.818 120.500 -0.019 0.000 2.488 49 R HA -0.322 4.205 4.340 -0.006 -0.191 0.317 49 R C -0.019 176.268 176.300 -0.022 0.000 0.941 49 R CA 0.878 56.971 56.100 -0.013 0.000 1.076 49 R CB -0.602 29.693 30.300 -0.008 0.000 0.917 49 R HN -0.407 7.754 8.270 -0.017 0.099 0.407 50 C N 7.550 126.846 119.300 -0.007 0.000 2.741 50 C HA -0.157 4.283 4.460 -0.032 0.000 0.403 50 C C 1.353 176.347 174.990 0.006 0.000 1.282 50 C CA 0.208 59.227 59.018 0.003 0.000 2.053 50 C CB 1.588 29.358 27.740 0.050 0.000 2.731 50 C HN 0.375 8.607 8.230 0.003 0.000 0.680 51 S N 6.159 121.867 115.700 0.014 0.000 2.395 51 S HA -0.139 4.328 4.470 -0.005 0.000 0.225 51 S C 1.290 175.957 174.600 0.111 0.000 1.027 51 S CA 3.110 61.338 58.200 0.046 0.000 0.965 51 S CB 0.040 63.261 63.200 0.033 0.000 0.812 51 S HN 0.223 8.533 8.310 -0.001 0.000 0.482 52 R N 0.506 121.109 120.500 0.172 0.000 2.055 52 R HA 0.086 4.471 4.340 0.075 0.000 0.221 52 R C 1.250 177.584 176.300 0.057 0.000 1.154 52 R CA 1.437 57.598 56.100 0.101 0.000 0.975 52 R CB 0.073 30.430 30.300 0.094 0.000 0.869 52 R HN -0.378 8.041 8.270 0.248 0.000 0.437 53 C N -2.861 116.475 119.300 0.060 0.000 2.449 53 C HA -0.072 4.405 4.460 0.028 0.000 0.283 53 C C -0.422 174.583 174.990 0.026 0.000 1.453 53 C CA 0.449 59.488 59.018 0.036 0.000 1.779 53 C CB -0.954 26.808 27.740 0.036 0.000 1.779 53 C HN -0.447 7.834 8.230 0.084 0.000 0.546 54 T N 0.219 114.790 114.554 0.027 0.000 3.799 54 T HA -0.413 4.130 4.350 0.013 -0.185 0.358 54 T C -1.955 172.751 174.700 0.010 0.000 0.759 54 T CA 1.498 63.608 62.100 0.015 0.000 1.869 54 T CB -0.643 68.233 68.868 0.012 0.000 1.837 54 T HN 0.078 8.281 8.240 0.039 0.060 0.762 55 N N -3.253 115.454 118.700 0.011 0.000 3.364 55 N HA 0.071 4.814 4.740 0.005 0.000 0.294 55 N C -2.015 173.499 175.510 0.007 0.000 1.562 55 N CA -0.951 52.103 53.050 0.007 0.000 0.862 55 N CB 2.848 41.339 38.487 0.007 0.000 1.691 55 N HN -0.380 7.989 8.380 0.016 0.020 0.572 56 I N 0.779 121.352 120.570 0.004 0.000 2.741 56 I HA -0.095 4.075 4.170 0.001 0.000 0.288 56 I C -0.268 175.854 176.117 0.008 0.000 1.192 56 I CA 0.977 62.279 61.300 0.003 0.000 1.426 56 I CB -1.393 36.607 38.000 0.001 0.000 1.367 56 I HN 0.212 8.424 8.210 0.003 0.000 0.563 57 L N 3.413 124.642 121.223 0.009 0.000 2.421 57 L HA 0.321 4.673 4.340 0.019 0.000 0.267 57 L C -1.337 175.540 176.870 0.013 0.000 1.036 57 L CA -2.058 52.792 54.840 0.016 0.000 0.829 57 L CB 1.740 43.813 42.059 0.024 0.000 1.437 57 L HN -0.189 8.043 8.230 0.004 0.000 0.488 58 R N -1.486 119.024 120.500 0.018 0.000 2.515 58 R HA 0.078 4.424 4.340 0.010 0.000 0.278 58 R C -1.105 175.207 176.300 0.019 0.000 1.107 58 R CA -0.116 55.992 56.100 0.014 0.000 0.945 58 R CB 2.418 32.724 30.300 0.011 0.000 1.219 58 R HN 0.072 8.357 8.270 0.025 0.000 0.434 59 E N 0.747 120.957 120.200 0.017 0.000 2.252 59 E HA -0.280 4.122 4.350 0.017 -0.042 0.218 59 E C -2.384 174.235 176.600 0.032 0.000 1.253 59 E CA 0.329 56.741 56.400 0.021 0.000 0.705 59 E CB -0.458 29.253 29.700 0.019 0.000 1.172 59 E HN -0.112 8.334 8.360 0.012 -0.079 0.369 60 P HA -0.000 4.481 4.420 0.073 -0.017 0.279 60 P C -1.816 175.523 177.300 0.065 0.000 1.282 60 P CA -0.560 62.574 63.100 0.058 0.000 0.788 60 P CB 1.242 32.969 31.700 0.046 0.000 1.139 61 V N -2.953 117.023 119.914 0.103 0.000 2.864 61 V HA 0.304 4.470 4.120 0.076 0.000 0.314 61 V C 0.598 176.766 176.094 0.124 0.000 1.073 61 V CA -2.087 60.277 62.300 0.108 0.000 0.956 61 V CB 2.963 34.860 31.823 0.122 0.000 1.023 61 V HN 0.107 8.381 8.190 0.141 0.000 0.435 62 C N 6.302 125.660 119.300 0.097 0.000 2.928 62 C HA -0.182 4.302 4.460 0.040 0.000 0.291 62 C C -1.263 173.823 174.990 0.159 0.000 1.260 62 C CA 1.513 60.581 59.018 0.082 0.000 1.756 62 C CB 0.377 28.147 27.740 0.049 0.000 2.125 62 C HN 0.589 8.870 8.230 0.084 0.000 0.467 63 L N -4.407 116.925 121.223 0.181 0.000 2.445 63 L HA -0.272 4.191 4.340 0.206 0.000 0.598 63 L C -0.275 176.730 176.870 0.226 0.000 1.000 63 L CA 0.607 55.586 54.840 0.232 0.000 1.297 63 L CB -0.137 42.130 42.059 0.346 0.000 1.925 63 L HN -0.004 8.317 8.230 0.153 0.000 0.950 64 G N 4.720 113.664 108.800 0.239 0.000 4.754 64 G HA2 -0.344 4.114 3.960 0.329 0.000 0.222 64 G HA3 -0.344 3.747 3.960 0.218 0.000 0.222 64 G C -0.382 174.608 174.900 0.149 0.000 1.377 64 G CA 0.317 45.565 45.100 0.245 0.000 0.942 64 G HN 0.546 9.056 8.290 0.264 -0.061 0.671 65 G N 1.186 110.029 108.800 0.072 0.000 2.754 65 G HA2 -0.229 3.709 3.960 -0.037 0.000 0.215 65 G HA3 -0.229 3.673 3.960 -0.097 0.000 0.215 65 G C -0.319 174.558 174.900 -0.038 0.000 1.121 65 G CA -0.261 44.822 45.100 -0.029 0.000 0.954 65 G HN -0.131 8.162 8.290 0.102 0.059 0.511 66 C N -2.652 116.629 119.300 -0.033 0.000 3.206 66 C HA 0.421 4.845 4.460 -0.060 0.000 0.150 66 C C -0.225 174.677 174.990 -0.148 0.000 2.574 66 C CA 0.186 59.161 59.018 -0.072 0.000 1.004 66 C CB 2.268 29.980 27.740 -0.046 0.000 1.377 66 C HN 0.409 8.629 8.230 -0.015 0.000 0.699 67 E N 1.105 121.145 120.200 -0.267 0.000 2.904 67 E HA 0.106 4.328 4.350 -0.213 0.000 0.162 67 E C -1.975 174.353 176.600 -0.454 0.000 0.909 67 E CA 0.641 56.836 56.400 -0.341 0.000 1.368 67 E CB 1.023 30.507 29.700 -0.359 0.000 1.007 67 E HN 0.285 8.469 8.360 -0.293 0.000 0.451 68 H N -0.510 118.465 119.070 -0.158 0.000 2.823 68 H HA 0.230 4.583 4.556 -0.339 0.000 0.332 68 H C -1.766 173.167 175.328 -0.659 0.000 0.980 68 H CA -0.491 55.346 56.048 -0.351 0.000 1.286 68 H CB 1.577 31.208 29.762 -0.219 0.000 1.541 68 H HN -0.292 7.884 8.280 -0.174 0.000 0.521 69 I N 1.959 122.147 120.570 -0.637 0.000 2.603 69 I HA 0.122 3.970 4.170 -0.536 0.000 0.300 69 I C -1.753 173.874 176.117 -0.816 0.000 1.017 69 I CA -1.146 59.781 61.300 -0.623 0.000 1.098 69 I CB 2.994 40.859 38.000 -0.225 0.000 1.279 69 I HN 0.231 8.172 8.210 -0.447 0.000 0.437 70 F N 0.617 120.587 119.950 0.033 0.000 2.706 70 F HA 0.605 5.141 4.527 0.016 0.000 0.328 70 F C -1.021 174.788 175.800 0.015 0.000 1.123 70 F CA -2.413 55.598 58.000 0.019 0.000 0.978 70 F CB 3.393 42.400 39.000 0.011 0.000 1.404 70 F HN -0.314 8.031 8.300 0.076 0.000 0.497 71 C N -3.211 116.224 119.300 0.225 0.000 2.382 71 C HA 0.501 5.023 4.460 0.102 0.000 0.363 71 C C 1.323 176.375 174.990 0.102 0.000 1.213 71 C CA -2.790 56.301 59.018 0.122 0.000 2.363 71 C CB 1.783 29.571 27.740 0.079 0.000 2.397 71 C HN 0.321 8.700 8.230 0.248 0.000 0.573 72 S N 1.469 117.211 115.700 0.069 0.000 2.440 72 S HA -0.348 4.154 4.470 0.052 0.000 0.238 72 S C 0.723 175.340 174.600 0.028 0.000 1.010 72 S CA 3.030 61.258 58.200 0.047 0.000 0.972 72 S CB -0.025 63.197 63.200 0.037 0.000 0.774 72 S HN 0.581 8.929 8.310 0.062 0.000 0.501 73 N N -2.831 115.887 118.700 0.030 0.000 2.313 73 N HA 0.041 4.786 4.740 0.008 0.000 0.207 73 N C -0.940 174.576 175.510 0.010 0.000 1.141 73 N CA 0.878 53.938 53.050 0.016 0.000 0.830 73 N CB -0.342 38.155 38.487 0.016 0.000 1.008 73 N HN -0.138 8.216 8.380 0.040 0.050 0.481 74 C N -2.935 116.370 119.300 0.009 0.000 3.209 74 C HA 0.169 4.613 4.460 -0.026 0.000 0.503 74 C C 1.491 176.422 174.990 -0.098 0.000 1.288 74 C CA 1.492 60.499 59.018 -0.018 0.000 2.491 74 C CB 1.614 29.375 27.740 0.035 0.000 3.186 74 C HN 0.114 8.176 8.230 0.021 0.180 0.484 75 V N 2.885 122.736 119.914 -0.105 0.000 2.568 75 V HA -0.481 3.333 4.120 -0.509 0.000 0.253 75 V C 0.857 176.863 176.094 -0.147 0.000 1.072 75 V CA 3.267 65.420 62.300 -0.244 0.000 1.084 75 V CB 0.240 32.000 31.823 -0.105 0.000 0.676 75 V HN 0.403 8.594 8.190 0.002 0.000 0.469 76 S N -1.031 114.627 115.700 -0.070 0.000 2.440 76 S HA -0.287 4.161 4.470 -0.037 0.000 0.240 76 S C 1.284 175.847 174.600 -0.062 0.000 1.014 76 S CA 3.261 61.432 58.200 -0.047 0.000 0.980 76 S CB -0.457 62.729 63.200 -0.023 0.000 0.775 76 S HN -0.151 8.105 8.310 -0.045 0.027 0.499 77 D N -0.052 120.298 120.400 -0.084 0.000 2.434 77 D HA 0.060 4.665 4.640 -0.060 0.000 0.232 77 D C -0.351 175.884 176.300 -0.107 0.000 1.166 77 D CA 0.324 54.276 54.000 -0.080 0.000 0.830 77 D CB -0.241 40.517 40.800 -0.071 0.000 0.960 77 D HN -0.322 7.827 8.370 -0.098 0.162 0.497 78 C N -2.313 116.910 119.300 -0.129 0.000 3.809 78 C HA 0.118 4.515 4.460 -0.106 0.000 0.342 78 C C -1.973 172.948 174.990 -0.116 0.000 2.837 78 C CA -1.199 57.733 59.018 -0.143 0.000 1.561 78 C CB 0.838 28.437 27.740 -0.235 0.000 3.062 78 C HN 0.116 8.099 8.230 -0.120 0.176 0.382 79 I N -0.054 120.471 120.570 -0.076 0.000 2.797 79 I HA 0.106 4.253 4.170 -0.038 0.000 0.310 79 I C 1.132 177.234 176.117 -0.024 0.000 0.990 79 I CA -0.882 60.394 61.300 -0.041 0.000 1.228 79 I CB 0.050 38.035 38.000 -0.024 0.000 1.406 79 I HN -0.800 7.368 8.210 -0.071 0.000 0.534 80 G N 4.121 112.916 108.800 -0.008 0.000 2.317 80 G HA2 -0.341 3.615 3.960 -0.007 0.000 0.227 80 G HA3 -0.341 3.613 3.960 -0.011 0.000 0.227 80 G C 0.456 175.356 174.900 -0.000 0.000 1.042 80 G CA 1.049 46.145 45.100 -0.007 0.000 0.623 80 G HN 0.617 8.909 8.290 0.002 0.000 0.509 81 T N 3.772 118.328 114.554 0.003 0.000 2.990 81 T HA 0.158 4.521 4.350 0.021 0.000 0.237 81 T C 0.692 175.419 174.700 0.044 0.000 1.009 81 T CA 1.198 63.310 62.100 0.020 0.000 1.195 81 T CB 1.173 70.049 68.868 0.013 0.000 0.885 81 T HN -0.115 8.024 8.240 -0.008 0.097 0.424 82 G N 1.429 110.254 108.800 0.042 0.000 2.011 82 G HA2 -0.177 3.878 3.960 0.100 0.000 0.054 82 G HA3 -0.177 3.930 3.960 0.112 -0.080 0.054 82 G C -2.483 172.467 174.900 0.084 0.000 0.853 82 G CA -0.130 45.022 45.100 0.086 0.000 1.135 82 G HN -0.630 7.666 8.290 0.010 0.000 0.372 83 C N 3.362 122.731 119.300 0.115 0.000 2.408 83 C HA 0.641 5.172 4.460 0.119 0.000 0.321 83 C C -1.371 173.616 174.990 -0.006 0.000 1.245 83 C CA -3.340 55.752 59.018 0.125 0.000 1.523 83 C CB 1.328 29.214 27.740 0.243 0.000 2.178 83 C HN -0.107 8.203 8.230 0.134 0.000 0.488 84 P HA 0.119 4.378 4.420 -0.268 0.000 0.240 84 P C -1.112 176.005 177.300 -0.306 0.000 1.190 84 P CA 1.833 64.808 63.100 -0.208 0.000 0.781 84 P CB 0.234 31.847 31.700 -0.145 0.000 0.931 85 V N -1.032 118.789 119.914 -0.155 0.000 2.784 85 V HA -0.031 3.988 4.120 -0.167 0.000 0.231 85 V C 1.222 177.328 176.094 0.020 0.000 1.128 85 V CA 1.337 63.584 62.300 -0.088 0.000 1.178 85 V CB 0.242 32.040 31.823 -0.042 0.000 0.943 85 V HN -0.556 7.560 8.190 -0.037 0.052 0.500 86 C N -1.472 117.954 119.300 0.211 0.000 2.422 86 C HA -0.128 4.440 4.460 0.179 0.000 0.286 86 C C 0.479 175.615 174.990 0.244 0.000 1.412 86 C CA 1.650 60.787 59.018 0.199 0.000 1.786 86 C CB -1.069 26.768 27.740 0.161 0.000 1.835 86 C HN -0.175 8.272 8.230 0.362 0.000 0.533 87 Y N -5.244 115.130 120.300 0.123 0.000 4.490 87 Y HA -0.335 4.410 4.550 0.082 -0.146 0.233 87 Y C -0.415 175.540 175.900 0.093 0.000 1.101 87 Y CA 0.429 58.583 58.100 0.089 0.000 2.010 87 Y CB -2.805 35.695 38.460 0.067 0.000 1.622 87 Y HN -0.315 7.916 8.280 0.018 0.060 0.675 88 T N 2.031 116.729 114.554 0.240 0.000 2.727 88 T HA 0.205 4.675 4.350 0.201 0.000 0.295 88 T C -2.150 172.669 174.700 0.199 0.000 0.915 88 T CA -1.619 60.605 62.100 0.207 0.000 1.066 88 T CB 0.441 69.418 68.868 0.182 0.000 0.891 88 T HN -0.206 8.120 8.240 0.217 0.044 0.516 89 P HA -0.184 4.529 4.420 0.117 -0.222 0.265 89 P C -0.729 176.664 177.300 0.154 0.000 1.187 89 P CA 0.017 63.197 63.100 0.134 0.000 0.766 89 P CB 0.499 32.247 31.700 0.081 0.000 0.820 90 A N 1.603 124.490 122.820 0.112 0.000 2.729 90 A HA -0.194 4.229 4.320 0.172 0.000 0.291 90 A C -0.329 177.338 177.584 0.139 0.000 1.574 90 A CA 0.426 52.540 52.037 0.128 0.000 1.194 90 A CB -1.156 17.887 19.000 0.072 0.000 1.047 90 A HN 0.177 8.290 8.150 0.081 0.085 0.578 91 W N 2.655 123.983 121.300 0.047 0.000 2.387 91 W HA -0.346 4.334 4.660 0.033 0.000 0.272 91 W C -0.626 175.912 176.519 0.031 0.000 1.224 91 W CA 2.069 59.436 57.345 0.037 0.000 1.210 91 W CB 0.457 29.939 29.460 0.036 0.000 1.125 91 W HN -0.421 8.074 8.180 0.392 -0.079 0.572 92 I N -5.426 115.303 120.570 0.266 0.000 2.347 92 I HA 0.115 4.402 4.170 0.194 0.000 0.283 92 I C -0.411 175.758 176.117 0.088 0.000 1.058 92 I CA -1.191 60.217 61.300 0.179 0.000 1.202 92 I CB -0.125 37.976 38.000 0.168 0.000 1.386 92 I HN -0.691 7.629 8.210 0.257 0.043 0.475 93 Q N 4.495 124.319 119.800 0.040 0.000 2.181 93 Q HA -0.242 4.101 4.340 0.006 0.000 0.205 93 Q C 0.082 176.095 176.000 0.021 0.000 0.980 93 Q CA 2.342 58.151 55.803 0.011 0.000 0.862 93 Q CB 0.445 29.173 28.738 -0.018 0.000 0.905 93 Q HN 0.359 8.646 8.270 0.028 0.000 0.429 94 D N -3.638 116.782 120.400 0.034 0.000 2.277 94 D HA 0.067 4.720 4.640 0.022 0.000 0.250 94 D C -0.755 175.570 176.300 0.042 0.000 1.032 94 D CA -0.950 53.069 54.000 0.032 0.000 0.947 94 D CB 1.474 42.292 40.800 0.030 0.000 1.159 94 D HN -0.493 7.884 8.370 0.045 0.020 0.460 95 L N 2.221 123.464 121.223 0.033 0.000 2.505 95 L HA -0.201 4.165 4.340 0.043 0.000 0.275 95 L C 0.120 177.016 176.870 0.044 0.000 1.264 95 L CA 0.584 55.447 54.840 0.037 0.000 1.148 95 L CB -1.575 40.499 42.059 0.026 0.000 1.377 95 L HN 0.341 8.586 8.230 0.025 0.000 0.442 96 K N 2.508 122.943 120.400 0.058 0.000 2.120 96 K HA -0.042 4.307 4.320 0.049 0.000 0.245 96 K C -0.856 175.776 176.600 0.053 0.000 1.024 96 K CA -0.334 55.988 56.287 0.058 0.000 0.906 96 K CB 0.956 33.500 32.500 0.073 0.000 1.051 96 K HN -0.017 8.248 8.250 0.067 0.025 0.491 97 I N -2.591 118.005 120.570 0.044 0.000 2.828 97 I HA 0.088 4.415 4.170 0.044 -0.131 0.302 97 I C -0.713 175.422 176.117 0.030 0.000 1.101 97 I CA -2.573 58.750 61.300 0.038 0.000 1.031 97 I CB 2.479 40.496 38.000 0.029 0.000 1.231 97 I HN -0.202 8.033 8.210 0.041 0.000 0.427 98 N N 4.247 122.962 118.700 0.025 0.000 2.816 98 N HA 0.230 4.976 4.740 0.010 0.000 0.236 98 N C 0.131 175.645 175.510 0.007 0.000 1.076 98 N CA -1.848 51.209 53.050 0.013 0.000 0.902 98 N CB 0.160 38.652 38.487 0.009 0.000 1.149 98 N HN 0.026 8.423 8.380 0.029 0.000 0.506 99 R N 4.577 125.080 120.500 0.005 0.000 2.105 99 R HA -0.316 4.027 4.340 0.004 0.000 0.239 99 R C 2.102 178.401 176.300 -0.003 0.000 1.135 99 R CA 3.372 59.473 56.100 0.002 0.000 0.967 99 R CB -0.342 29.959 30.300 0.002 0.000 0.861 99 R HN 0.338 8.612 8.270 0.007 0.000 0.442 100 Q N -0.839 118.958 119.800 -0.006 0.000 2.084 100 Q HA -0.265 4.069 4.340 -0.010 0.000 0.202 100 Q C 2.824 178.817 176.000 -0.012 0.000 0.978 100 Q CA 3.019 58.815 55.803 -0.011 0.000 0.844 100 Q CB -0.504 28.225 28.738 -0.016 0.000 0.898 100 Q HN -0.235 8.060 8.270 -0.006 -0.029 0.426 101 L N -0.355 120.862 121.223 -0.011 0.000 2.056 101 L HA -0.356 3.974 4.340 -0.016 0.000 0.207 101 L C 2.071 178.936 176.870 -0.008 0.000 1.078 101 L CA 2.917 57.749 54.840 -0.012 0.000 0.749 101 L CB -0.096 41.955 42.059 -0.013 0.000 0.901 101 L HN 0.482 9.063 8.230 -0.009 -0.357 0.433 102 D N -0.719 119.680 120.400 -0.002 0.000 2.084 102 D HA -0.345 4.295 4.640 0.001 0.000 0.196 102 D C 2.050 178.348 176.300 -0.004 0.000 0.985 102 D CA 3.505 57.505 54.000 -0.000 0.000 0.826 102 D CB 0.021 40.824 40.800 0.004 0.000 0.978 102 D HN 0.055 8.425 8.370 -0.001 0.000 0.456 103 S N -0.254 115.444 115.700 -0.005 0.000 2.402 103 S HA -0.354 4.113 4.470 -0.006 0.000 0.233 103 S C 2.111 176.705 174.600 -0.010 0.000 1.030 103 S CA 3.074 61.270 58.200 -0.007 0.000 1.003 103 S CB -0.186 63.010 63.200 -0.007 0.000 0.813 103 S HN 0.255 8.440 8.310 -0.004 0.122 0.477 104 M N 1.370 120.963 119.600 -0.010 0.000 2.229 104 M HA -0.280 4.192 4.480 -0.013 0.000 0.264 104 M C 1.286 177.579 176.300 -0.012 0.000 1.063 104 M CA 3.424 58.716 55.300 -0.012 0.000 1.114 104 M CB 0.005 32.597 32.600 -0.014 0.000 1.387 104 M HN -0.654 7.512 8.290 -0.010 0.118 0.420 105 I N -0.521 120.043 120.570 -0.010 0.000 2.163 105 I HA -0.661 3.503 4.170 -0.009 0.000 0.243 105 I C 1.871 177.981 176.117 -0.011 0.000 1.085 105 I CA 3.634 64.928 61.300 -0.009 0.000 1.347 105 I CB -0.684 37.313 38.000 -0.005 0.000 1.044 105 I HN -0.300 7.775 8.210 -0.009 0.130 0.408 106 Q N -1.528 118.265 119.800 -0.011 0.000 2.124 106 Q HA -0.343 3.989 4.340 -0.013 0.000 0.202 106 Q C 2.948 178.937 176.000 -0.019 0.000 0.977 106 Q CA 2.989 58.784 55.803 -0.013 0.000 0.850 106 Q CB -0.269 28.462 28.738 -0.012 0.000 0.901 106 Q HN -0.691 7.573 8.270 -0.009 0.000 0.429 107 L N -1.136 120.076 121.223 -0.019 0.000 2.005 107 L HA -0.232 4.091 4.340 -0.028 0.000 0.207 107 L C 2.042 178.895 176.870 -0.028 0.000 1.072 107 L CA 2.851 57.676 54.840 -0.024 0.000 0.744 107 L CB -0.802 41.245 42.059 -0.021 0.000 0.895 107 L HN -0.663 7.455 8.230 -0.016 0.103 0.433 108 C N -1.386 117.901 119.300 -0.022 0.000 2.413 108 C HA -0.523 3.923 4.460 -0.023 0.000 0.277 108 C C 1.594 176.570 174.990 -0.024 0.000 1.265 108 C CA 4.048 63.053 59.018 -0.021 0.000 1.752 108 C CB -0.447 27.285 27.740 -0.013 0.000 1.998 108 C HN 0.439 8.658 8.230 -0.018 0.000 0.489 109 S N -0.968 114.719 115.700 -0.022 0.000 2.382 109 S HA -0.347 4.113 4.470 -0.017 0.000 0.228 109 S C 1.103 175.683 174.600 -0.033 0.000 1.027 109 S CA 3.608 61.795 58.200 -0.022 0.000 0.991 109 S CB -0.312 62.877 63.200 -0.017 0.000 0.823 109 S HN -0.050 8.233 8.310 -0.020 0.015 0.469 110 K N 1.127 121.502 120.400 -0.042 0.000 2.002 110 K HA -0.327 3.960 4.320 -0.054 0.000 0.209 110 K C 2.355 178.903 176.600 -0.087 0.000 1.048 110 K CA 3.098 59.349 56.287 -0.060 0.000 0.930 110 K CB -0.225 32.237 32.500 -0.063 0.000 0.714 110 K HN -0.600 7.505 8.250 -0.037 0.123 0.438 111 L N -1.465 119.705 121.223 -0.089 0.000 2.127 111 L HA -0.388 3.840 4.340 -0.187 0.000 0.211 111 L C 2.120 178.934 176.870 -0.093 0.000 1.089 111 L CA 3.260 58.028 54.840 -0.120 0.000 0.757 111 L CB -0.549 41.458 42.059 -0.086 0.000 0.899 111 L HN -0.525 7.664 8.230 -0.069 0.000 0.434 112 R N -1.281 119.192 120.500 -0.045 0.000 2.083 112 R HA -0.453 3.897 4.340 0.018 0.000 0.237 112 R C 2.151 178.451 176.300 0.001 0.000 1.137 112 R CA 3.495 59.592 56.100 -0.006 0.000 0.951 112 R CB -0.576 29.723 30.300 -0.003 0.000 0.851 112 R HN -0.419 7.713 8.270 -0.042 0.113 0.434 113 N N -1.120 117.563 118.700 -0.028 0.000 2.300 113 N HA -0.148 4.697 4.740 0.011 -0.099 0.179 113 N C 2.009 177.480 175.510 -0.065 0.000 1.016 113 N CA 2.549 55.585 53.050 -0.023 0.000 0.876 113 N CB 0.274 38.743 38.487 -0.029 0.000 0.979 113 N HN -0.760 7.596 8.380 -0.040 0.000 0.432 114 L N -1.457 119.683 121.223 -0.138 0.000 2.109 114 L HA -0.260 3.952 4.340 -0.213 0.000 0.207 114 L C 1.916 178.560 176.870 -0.378 0.000 1.086 114 L CA 2.654 57.337 54.840 -0.263 0.000 0.760 114 L CB 0.152 42.006 42.059 -0.343 0.000 0.910 114 L HN 0.097 8.070 8.230 -0.127 0.180 0.437 115 L N -5.552 115.500 121.223 -0.286 0.000 2.109 115 L HA -0.228 3.858 4.340 -0.423 0.000 0.207 115 L C 0.659 177.376 176.870 -0.255 0.000 1.086 115 L CA 2.044 56.722 54.840 -0.269 0.000 0.760 115 L CB 0.438 42.428 42.059 -0.115 0.000 0.910 115 L HN -0.199 7.800 8.230 -0.193 0.115 0.437 116 H N -2.371 116.679 119.070 -0.032 0.000 2.970 116 H HA 0.173 4.754 4.556 0.040 0.000 0.315 116 H C -1.464 173.861 175.328 -0.005 0.000 0.992 116 H CA -1.050 55.002 56.048 0.006 0.000 1.363 116 H CB 2.269 32.035 29.762 0.006 0.000 1.532 116 H HN -0.820 7.484 8.280 0.040 0.000 0.514 117 D N 6.040 126.499 120.400 0.099 0.000 2.524 117 D HA 0.184 4.850 4.640 0.043 0.000 0.222 117 D C -1.047 175.296 176.300 0.071 0.000 1.142 117 D CA 0.131 54.168 54.000 0.062 0.000 0.973 117 D CB -0.604 40.221 40.800 0.041 0.000 1.025 117 D HN 0.164 8.586 8.370 0.086 0.000 0.519 118 N N 2.073 120.812 118.700 0.065 0.000 2.260 118 N HA 0.183 4.950 4.740 0.044 0.000 0.293 118 N C -0.646 174.879 175.510 0.025 0.000 1.058 118 N CA 0.040 53.118 53.050 0.047 0.000 0.824 118 N CB 2.218 40.735 38.487 0.050 0.000 1.551 118 N HN -0.364 8.055 8.380 0.065 0.000 0.475 119 E N 2.593 122.804 120.200 0.018 0.000 2.250 119 E HA 0.230 4.584 4.350 0.008 0.000 0.265 119 E C -1.005 175.598 176.600 0.005 0.000 1.033 119 E CA -0.050 56.356 56.400 0.010 0.000 0.888 119 E CB 0.788 30.493 29.700 0.009 0.000 1.151 119 E HN 0.314 8.686 8.360 0.020 0.000 0.412 120 L N 0.107 121.331 121.223 0.001 0.000 2.688 120 L HA 0.177 4.516 4.340 -0.002 0.000 0.216 120 L C 1.060 177.929 176.870 -0.001 0.000 1.036 120 L CA 1.327 56.166 54.840 -0.002 0.000 0.906 120 L CB 0.208 42.264 42.059 -0.005 0.000 1.501 120 L HN 0.159 8.389 8.230 0.002 0.000 0.489 121 S N -0.336 115.364 115.700 -0.001 0.000 2.327 121 S HA -0.021 4.449 4.470 -0.001 0.000 0.213 121 S C -0.080 174.520 174.600 0.001 0.000 1.032 121 S CA 1.480 59.680 58.200 -0.000 0.000 0.960 121 S CB -0.100 63.099 63.200 -0.001 0.000 0.900 121 S HN 0.174 8.484 8.310 -0.001 0.000 0.469 122 D N 0.000 120.401 120.400 0.002 0.000 6.856 122 D HA 0.000 4.641 4.640 0.002 0.000 0.175 122 D CA 0.000 54.001 54.000 0.002 0.000 0.868 122 D CB 0.000 40.801 40.800 0.002 0.000 0.688 122 D HN 0.000 8.371 8.370 0.001 0.000 0.683