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 1ywy_20_A DATA FIRST_RESID 23 DATA SEQUENCE MSIEIDSEQG VCSVEIEGSR HRAPVDSLRI GTDAEARLSV LYIDGKRLHI DATA SEQUENCE SEEDAQRLVV AGAEDQRRHL MADD 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 23 M HA 0.000 4.508 4.480 0.046 0.000 0.000 23 M C 0.000 176.336 176.300 0.060 0.000 0.000 23 M CA 0.000 55.341 55.300 0.068 0.000 0.000 23 M CB 0.000 32.663 32.600 0.106 0.000 0.000 24 S N 2.607 118.329 115.700 0.037 0.000 2.480 24 S HA 0.438 5.009 4.470 0.024 -0.086 0.286 24 S C -0.672 173.937 174.600 0.015 0.000 1.180 24 S CA -1.187 57.028 58.200 0.024 0.000 1.075 24 S CB 1.671 64.883 63.200 0.020 0.000 0.996 24 S HN 0.038 8.367 8.310 0.033 0.000 0.487 25 I N 0.678 121.251 120.570 0.005 0.000 2.472 25 I HA 0.475 4.646 4.170 0.001 0.000 0.290 25 I C -1.348 174.769 176.117 0.001 0.000 1.016 25 I CA -0.613 60.686 61.300 -0.001 0.000 1.348 25 I CB 0.940 38.934 38.000 -0.011 0.000 1.417 25 I HN -0.245 8.164 8.210 0.001 -0.199 0.521 26 E N 4.264 124.465 120.200 0.002 0.000 2.392 26 E HA 0.290 4.642 4.350 0.002 0.000 0.269 26 E C -1.271 175.330 176.600 0.002 0.000 0.924 26 E CA -2.346 54.056 56.400 0.004 0.000 0.784 26 E CB 4.224 33.929 29.700 0.008 0.000 1.292 26 E HN 0.047 8.323 8.360 0.002 0.085 0.447 27 I N -0.333 120.238 120.570 0.003 0.000 2.865 27 I HA 0.121 4.293 4.170 0.003 0.000 0.302 27 I C -1.277 174.843 176.117 0.004 0.000 1.140 27 I CA -1.146 60.156 61.300 0.002 0.000 1.021 27 I CB 3.223 41.223 38.000 -0.000 0.000 1.233 27 I HN 0.113 8.324 8.210 0.003 0.000 0.427 28 D N 4.129 124.532 120.400 0.005 0.000 2.408 28 D HA 0.307 4.950 4.640 0.005 0.000 0.261 28 D C -0.451 175.852 176.300 0.005 0.000 1.190 28 D CA -0.698 53.305 54.000 0.006 0.000 0.910 28 D CB 1.605 42.410 40.800 0.008 0.000 1.097 28 D HN 0.287 8.660 8.370 0.005 0.000 0.522 29 S N 4.355 120.058 115.700 0.004 0.000 2.387 29 S HA -0.259 4.212 4.470 0.003 0.000 0.226 29 S C 0.933 175.535 174.600 0.003 0.000 1.026 29 S CA 2.096 60.297 58.200 0.003 0.000 0.972 29 S CB 0.252 63.453 63.200 0.002 0.000 0.814 29 S HN 0.323 8.635 8.310 0.003 0.000 0.477 30 E N -0.332 119.870 120.200 0.004 0.000 2.065 30 E HA -0.277 4.074 4.350 0.003 0.000 0.201 30 E C 1.278 177.881 176.600 0.004 0.000 1.016 30 E CA 2.637 59.040 56.400 0.004 0.000 0.818 30 E CB -0.367 29.336 29.700 0.004 0.000 0.749 30 E HN 0.032 8.394 8.360 0.004 0.000 0.453 31 Q N -4.146 115.658 119.800 0.005 0.000 2.391 31 Q HA 0.080 4.423 4.340 0.005 0.000 0.211 31 Q C 0.938 176.942 176.000 0.006 0.000 0.908 31 Q CA 0.123 55.929 55.803 0.006 0.000 0.920 31 Q CB 1.470 30.212 28.738 0.007 0.000 1.056 31 Q HN -0.575 7.880 8.270 0.006 -0.182 0.523 32 G N -1.042 107.761 108.800 0.006 0.000 2.132 32 G HA2 -0.410 3.552 3.960 0.004 0.000 0.234 32 G HA3 -0.410 3.553 3.960 0.005 0.000 0.234 32 G C -1.497 173.407 174.900 0.007 0.000 0.989 32 G CA 0.414 45.518 45.100 0.005 0.000 0.676 32 G HN 0.270 8.367 8.290 0.005 0.197 0.522 33 V N -0.038 119.881 119.914 0.009 0.000 2.973 33 V HA 0.626 4.865 4.120 0.011 -0.112 0.314 33 V C -0.897 175.203 176.094 0.010 0.000 1.066 33 V CA -2.216 60.090 62.300 0.011 0.000 1.021 33 V CB 2.673 34.505 31.823 0.015 0.000 1.076 33 V HN -0.550 7.611 8.190 0.009 0.034 0.462 34 C N -0.614 118.693 119.300 0.011 0.000 2.376 34 C HA 0.313 4.776 4.460 0.005 0.000 0.335 34 C C -1.719 173.280 174.990 0.015 0.000 1.229 34 C CA -2.155 56.867 59.018 0.007 0.000 1.867 34 C CB 1.762 29.500 27.740 -0.004 0.000 2.319 34 C HN 0.861 8.996 8.230 0.014 0.104 0.515 35 S N 1.651 117.359 115.700 0.013 0.000 2.776 35 S HA 0.321 4.814 4.470 0.038 0.000 0.284 35 S C -1.868 172.742 174.600 0.018 0.000 1.160 35 S CA -1.190 57.024 58.200 0.024 0.000 1.051 35 S CB 1.578 64.791 63.200 0.023 0.000 1.037 35 S HN -0.039 8.275 8.310 0.007 0.000 0.485 36 V N 5.988 125.916 119.914 0.024 0.000 2.715 36 V HA 0.144 4.353 4.120 0.011 -0.082 0.310 36 V C -1.532 174.584 176.094 0.036 0.000 1.054 36 V CA -2.660 59.649 62.300 0.016 0.000 0.928 36 V CB 2.966 34.783 31.823 -0.011 0.000 1.007 36 V HN 0.228 8.442 8.190 0.041 0.000 0.437 37 E N 6.783 127.000 120.200 0.029 0.000 2.249 37 E HA 0.188 4.560 4.350 0.036 0.000 0.280 37 E C -1.298 175.324 176.600 0.037 0.000 1.016 37 E CA -0.924 55.495 56.400 0.033 0.000 0.830 37 E CB 1.464 31.179 29.700 0.025 0.000 1.081 37 E HN 0.604 8.866 8.360 0.022 0.111 0.395 38 I N -2.926 117.668 120.570 0.039 0.000 3.099 38 I HA 0.261 4.450 4.170 0.032 0.000 0.308 38 I C -1.875 174.258 176.117 0.026 0.000 1.405 38 I CA -1.514 59.809 61.300 0.038 0.000 0.953 38 I CB 3.789 41.823 38.000 0.057 0.000 1.324 38 I HN -0.170 8.062 8.210 0.037 0.000 0.495 39 E N 2.401 122.612 120.200 0.019 0.000 2.188 39 E HA -0.266 4.088 4.350 0.006 0.000 0.243 39 E C 0.043 176.647 176.600 0.006 0.000 1.269 39 E CA 0.799 57.205 56.400 0.008 0.000 0.979 39 E CB -1.582 28.119 29.700 0.003 0.000 1.076 39 E HN 0.343 8.714 8.360 0.019 0.000 0.452 40 G N 5.291 114.094 108.800 0.004 0.000 2.467 40 G HA2 -0.339 3.619 3.960 -0.004 0.000 0.242 40 G HA3 -0.339 3.615 3.960 -0.010 0.000 0.242 40 G C -0.076 174.822 174.900 -0.003 0.000 1.127 40 G CA -0.466 44.632 45.100 -0.003 0.000 0.924 40 G HN -0.091 8.205 8.290 0.007 -0.001 0.499 41 S N -1.335 114.372 115.700 0.011 0.000 2.810 41 S HA -0.333 4.164 4.470 0.047 0.000 0.329 41 S C 0.375 174.975 174.600 -0.000 0.000 1.231 41 S CA 0.708 58.922 58.200 0.024 0.000 1.042 41 S CB 0.886 64.103 63.200 0.028 0.000 0.756 41 S HN -0.266 8.052 8.310 0.013 0.000 0.504 42 R N 4.951 125.442 120.500 -0.015 0.000 2.416 42 R HA 0.200 4.521 4.340 -0.030 0.000 0.247 42 R C -1.789 174.424 176.300 -0.144 0.000 1.178 42 R CA 0.719 56.778 56.100 -0.070 0.000 1.278 42 R CB 0.237 30.475 30.300 -0.103 0.000 1.386 42 R HN 0.273 8.554 8.270 0.019 0.000 0.765 43 H N -0.105 118.965 119.070 -0.000 0.000 2.771 43 H HA 0.334 4.891 4.556 0.001 0.000 0.344 43 H C -1.471 173.858 175.328 0.002 0.000 1.260 43 H CA -1.002 55.046 56.048 0.001 0.000 1.276 43 H CB 2.164 31.926 29.762 -0.000 0.000 1.881 43 H HN 0.072 8.422 8.280 0.117 0.000 0.615 44 R N -2.579 118.044 120.500 0.205 0.000 5.297 44 R HA 0.081 4.638 4.340 0.081 -0.169 0.244 44 R C -2.019 174.331 176.300 0.083 0.000 0.965 44 R CA 0.479 56.639 56.100 0.100 0.000 1.454 44 R CB 1.624 31.962 30.300 0.063 0.000 1.201 44 R HN 0.216 8.669 8.270 0.305 0.000 0.681 45 A N 3.461 126.310 122.820 0.048 0.000 2.438 45 A HA 0.426 4.767 4.320 0.035 0.000 0.301 45 A C -3.490 174.106 177.584 0.019 0.000 1.101 45 A CA -0.781 51.276 52.037 0.034 0.000 0.621 45 A CB 1.729 20.748 19.000 0.031 0.000 1.350 45 A HN 0.052 8.226 8.150 0.038 0.000 0.496 46 P HA 0.261 4.687 4.420 0.010 0.000 0.279 46 P C 0.156 177.459 177.300 0.006 0.000 1.239 46 P CA -0.908 62.198 63.100 0.010 0.000 0.789 46 P CB 0.513 32.219 31.700 0.010 0.000 0.933 47 V N 2.249 122.165 119.914 0.004 0.000 2.719 47 V HA -0.318 3.802 4.120 -0.001 0.000 0.252 47 V C 0.969 177.064 176.094 0.001 0.000 1.065 47 V CA 3.112 65.413 62.300 0.001 0.000 1.086 47 V CB 0.043 31.867 31.823 0.001 0.000 0.700 47 V HN -0.223 7.970 8.190 0.005 0.000 0.467 48 D N -4.161 116.240 120.400 0.002 0.000 2.363 48 D HA -0.152 4.488 4.640 -0.000 0.000 0.226 48 D C 0.355 176.656 176.300 0.001 0.000 1.020 48 D CA 1.751 55.752 54.000 0.001 0.000 0.892 48 D CB -0.456 40.345 40.800 0.002 0.000 0.900 48 D HN 0.169 8.526 8.370 0.003 0.015 0.531 49 S N -0.162 115.540 115.700 0.003 0.000 2.525 49 S HA 0.147 4.618 4.470 0.003 0.000 0.242 49 S C -1.565 173.038 174.600 0.006 0.000 1.164 49 S CA -0.464 57.739 58.200 0.004 0.000 1.154 49 S CB 0.256 63.461 63.200 0.007 0.000 0.875 49 S HN -0.773 7.337 8.310 0.003 0.202 0.482 50 L N -0.447 120.778 121.223 0.004 0.000 2.334 50 L HA 0.348 4.695 4.340 0.013 0.000 0.270 50 L C -1.128 175.750 176.870 0.013 0.000 1.018 50 L CA -0.900 53.945 54.840 0.009 0.000 0.811 50 L CB 2.335 44.395 42.059 0.002 0.000 1.271 50 L HN -0.847 7.325 8.230 0.002 0.060 0.443 51 R N -0.819 119.702 120.500 0.034 0.000 2.698 51 R HA 0.605 4.944 4.340 -0.002 0.000 0.275 51 R C -2.128 174.213 176.300 0.068 0.000 1.001 51 R CA -1.307 54.808 56.100 0.024 0.000 0.896 51 R CB 4.553 34.845 30.300 -0.013 0.000 1.218 51 R HN 0.161 8.465 8.270 0.056 0.000 0.462 52 I N -0.104 120.481 120.570 0.026 0.000 2.493 52 I HA 0.293 4.622 4.170 0.110 -0.093 0.298 52 I C -0.457 175.686 176.117 0.044 0.000 0.998 52 I CA -1.563 59.771 61.300 0.056 0.000 1.137 52 I CB 2.954 40.965 38.000 0.017 0.000 1.310 52 I HN -0.238 7.963 8.210 -0.015 0.000 0.445 53 G N 3.696 112.591 108.800 0.158 0.000 2.644 53 G HA2 0.474 4.430 3.960 -0.007 0.000 0.307 53 G HA3 0.474 4.680 3.960 0.409 0.000 0.307 53 G C -2.578 172.378 174.900 0.092 0.000 1.250 53 G CA -1.317 43.876 45.100 0.155 0.000 0.996 53 G HN -0.233 8.057 8.290 0.189 0.113 0.489 54 T N 0.251 114.850 114.554 0.075 0.000 2.848 54 T HA 0.438 4.941 4.350 0.032 -0.135 0.285 54 T C -1.815 172.919 174.700 0.056 0.000 0.995 54 T CA -0.178 61.949 62.100 0.044 0.000 0.970 54 T CB 2.881 71.761 68.868 0.020 0.000 0.976 54 T HN -0.124 8.164 8.240 0.080 0.000 0.441 55 D N 6.183 126.607 120.400 0.039 0.000 2.454 55 D HA 0.350 5.022 4.640 0.053 0.000 0.225 55 D C -0.245 176.074 176.300 0.032 0.000 1.081 55 D CA -1.921 52.104 54.000 0.042 0.000 0.864 55 D CB 1.455 42.279 40.800 0.040 0.000 1.040 55 D HN 0.948 9.215 8.370 0.024 0.117 0.517 56 A N 5.684 128.523 122.820 0.031 0.000 2.178 56 A HA -0.152 4.181 4.320 0.021 0.000 0.218 56 A C 0.766 178.365 177.584 0.025 0.000 1.157 56 A CA 2.377 54.428 52.037 0.025 0.000 0.689 56 A CB -0.250 18.764 19.000 0.023 0.000 0.787 56 A HN 0.444 8.616 8.150 0.036 0.000 0.465 57 E N -2.167 118.051 120.200 0.030 0.000 2.085 57 E HA -0.252 4.113 4.350 0.025 0.000 0.194 57 E C 0.429 177.047 176.600 0.029 0.000 0.994 57 E CA 2.186 58.604 56.400 0.030 0.000 0.801 57 E CB -0.140 29.582 29.700 0.036 0.000 0.743 57 E HN -0.091 8.230 8.360 0.034 0.059 0.453 58 A N -5.220 117.619 122.820 0.032 0.000 2.635 58 A HA 0.121 4.456 4.320 0.026 0.000 0.279 58 A C -0.858 176.738 177.584 0.020 0.000 1.122 58 A CA -0.999 51.056 52.037 0.030 0.000 0.965 58 A CB 1.699 20.726 19.000 0.045 0.000 1.221 58 A HN -0.566 7.604 8.150 0.034 0.000 0.566 59 R N -2.561 117.950 120.500 0.018 0.000 3.264 59 R HA -0.300 4.086 4.340 0.013 -0.039 0.251 59 R C -1.108 175.194 176.300 0.004 0.000 0.971 59 R CA 0.873 56.980 56.100 0.012 0.000 0.658 59 R CB -3.341 26.965 30.300 0.010 0.000 1.095 59 R HN 0.084 8.229 8.270 0.021 0.137 0.443 60 L N -5.527 115.697 121.223 0.001 0.000 2.327 60 L HA 0.579 4.908 4.340 -0.019 0.000 0.258 60 L C -1.859 174.998 176.870 -0.023 0.000 1.024 60 L CA -1.849 52.980 54.840 -0.018 0.000 0.825 60 L CB 3.696 45.737 42.059 -0.030 0.000 1.386 60 L HN -0.544 7.691 8.230 0.008 0.000 0.417 61 S N 0.312 115.989 115.700 -0.039 0.000 2.617 61 S HA 0.598 5.190 4.470 -0.007 -0.126 0.269 61 S C -0.137 174.434 174.600 -0.049 0.000 1.292 61 S CA -0.246 57.936 58.200 -0.030 0.000 1.010 61 S CB 0.788 63.969 63.200 -0.032 0.000 0.944 61 S HN -0.229 8.052 8.310 -0.048 0.000 0.536 62 V N -5.646 114.265 119.914 -0.005 0.000 3.156 62 V HA 0.416 4.490 4.120 -0.077 0.000 0.311 62 V C -1.418 174.690 176.094 0.024 0.000 1.208 62 V CA -2.737 59.557 62.300 -0.010 0.000 1.063 62 V CB 2.793 34.631 31.823 0.025 0.000 1.098 62 V HN 0.593 8.702 8.190 0.031 0.099 0.452 63 L N -0.523 120.698 121.223 -0.003 0.000 2.305 63 L HA 0.366 4.731 4.340 0.041 0.000 0.284 63 L C -2.320 174.543 176.870 -0.012 0.000 1.013 63 L CA -0.873 53.970 54.840 0.005 0.000 0.819 63 L CB 2.488 44.528 42.059 -0.032 0.000 1.227 63 L HN -0.415 7.793 8.230 -0.038 0.000 0.417 64 Y N 7.205 127.480 120.300 -0.043 0.000 2.345 64 Y HA 0.395 5.138 4.550 -0.039 -0.216 0.331 64 Y C -1.934 173.931 175.900 -0.058 0.000 0.959 64 Y CA -1.441 56.634 58.100 -0.042 0.000 1.204 64 Y CB 2.101 40.544 38.460 -0.029 0.000 1.135 64 Y HN 0.485 8.874 8.280 0.181 0.000 0.477 65 I N 4.239 124.807 120.570 -0.004 0.000 2.499 65 I HA 0.312 4.488 4.170 0.011 0.000 0.288 65 I C -1.200 174.887 176.117 -0.049 0.000 1.048 65 I CA -1.031 60.240 61.300 -0.049 0.000 1.062 65 I CB 2.627 40.525 38.000 -0.171 0.000 1.238 65 I HN 0.357 8.492 8.210 -0.124 0.000 0.426 66 D N 8.066 128.473 120.400 0.012 0.000 3.046 66 D HA -0.226 4.440 4.640 0.042 0.000 0.210 66 D C -0.157 176.187 176.300 0.074 0.000 1.124 66 D CA 1.350 55.372 54.000 0.036 0.000 0.986 66 D CB -0.059 40.760 40.800 0.031 0.000 1.118 66 D HN 0.639 9.025 8.370 0.026 0.000 0.416 67 G N -4.221 104.666 108.800 0.146 0.000 2.142 67 G HA2 -0.354 3.907 3.960 0.502 0.000 0.225 67 G HA3 -0.354 3.718 3.960 0.185 0.000 0.225 67 G C -1.396 173.556 174.900 0.086 0.000 1.015 67 G CA -0.092 45.161 45.100 0.255 0.000 0.716 67 G HN 0.099 8.431 8.290 0.179 0.065 0.508 68 K N -1.770 118.546 120.400 -0.140 0.000 2.210 68 K HA 0.304 4.500 4.320 -0.206 0.000 0.236 68 K C -2.108 174.018 176.600 -0.791 0.000 1.016 68 K CA -1.750 54.352 56.287 -0.308 0.000 0.913 68 K CB 1.944 34.345 32.500 -0.165 0.000 1.141 68 K HN -0.466 7.693 8.250 -0.084 0.040 0.462 69 R N 1.174 121.359 120.500 -0.524 0.000 2.514 69 R HA 0.463 4.331 4.340 -0.787 0.000 0.296 69 R C -1.709 174.457 176.300 -0.223 0.000 1.012 69 R CA -0.831 54.955 56.100 -0.523 0.000 0.897 69 R CB 0.821 30.892 30.300 -0.383 0.000 1.184 69 R HN 0.210 8.301 8.270 -0.300 0.000 0.440 70 L N 2.015 123.140 121.223 -0.162 0.000 2.403 70 L HA 0.449 4.775 4.340 -0.023 0.000 0.253 70 L C -2.207 174.675 176.870 0.020 0.000 1.045 70 L CA -1.344 53.469 54.840 -0.046 0.000 0.845 70 L CB 3.899 45.935 42.059 -0.038 0.000 1.447 70 L HN -0.282 7.831 8.230 -0.195 0.000 0.411 71 H N 0.641 119.688 119.070 -0.039 0.000 2.517 71 H HA 0.038 4.583 4.556 -0.018 0.000 0.317 71 H C -1.575 173.743 175.328 -0.017 0.000 1.080 71 H CA -0.476 55.559 56.048 -0.021 0.000 1.301 71 H CB 0.559 30.312 29.762 -0.015 0.000 1.425 71 H HN 0.184 8.562 8.280 0.162 0.000 0.471 72 I N -0.176 120.205 120.570 -0.315 0.000 3.206 72 I HA 0.616 4.936 4.170 -0.031 -0.168 0.313 72 I C -1.721 174.205 176.117 -0.318 0.000 1.103 72 I CA -3.012 58.175 61.300 -0.188 0.000 0.985 72 I CB 3.728 41.676 38.000 -0.088 0.000 1.240 72 I HN -0.260 7.703 8.210 -0.412 0.000 0.464 73 S N -0.297 115.326 115.700 -0.130 0.000 2.576 73 S HA 0.024 4.425 4.470 -0.114 0.000 0.276 73 S C 1.521 176.064 174.600 -0.096 0.000 1.339 73 S CA -1.211 56.932 58.200 -0.094 0.000 1.039 73 S CB 1.539 64.724 63.200 -0.024 0.000 0.902 73 S HN 0.171 8.445 8.310 -0.060 0.000 0.516 74 E N 5.932 126.085 120.200 -0.078 0.000 2.110 74 E HA -0.310 3.994 4.350 -0.075 0.000 0.193 74 E C 2.052 178.627 176.600 -0.042 0.000 0.988 74 E CA 2.705 59.068 56.400 -0.061 0.000 0.804 74 E CB -0.314 29.359 29.700 -0.044 0.000 0.745 74 E HN 0.660 8.981 8.360 -0.065 0.000 0.458 75 E N -0.744 119.437 120.200 -0.032 0.000 2.107 75 E HA -0.220 4.116 4.350 -0.023 0.000 0.191 75 E C 2.116 178.702 176.600 -0.023 0.000 0.982 75 E CA 2.732 59.119 56.400 -0.023 0.000 0.809 75 E CB -0.041 29.650 29.700 -0.015 0.000 0.756 75 E HN -0.484 7.851 8.360 -0.029 0.007 0.459 76 D N -0.328 120.056 120.400 -0.026 0.000 2.224 76 D HA -0.187 4.444 4.640 -0.016 0.000 0.205 76 D C 1.912 178.196 176.300 -0.027 0.000 0.965 76 D CA 2.958 56.944 54.000 -0.023 0.000 0.852 76 D CB -0.028 40.759 40.800 -0.021 0.000 0.947 76 D HN -0.145 8.120 8.370 -0.030 0.087 0.494 77 A N -0.705 122.092 122.820 -0.038 0.000 1.968 77 A HA -0.248 4.054 4.320 -0.030 0.000 0.217 77 A C 1.645 179.212 177.584 -0.028 0.000 1.169 77 A CA 2.973 54.988 52.037 -0.035 0.000 0.638 77 A CB -0.651 18.319 19.000 -0.049 0.000 0.812 77 A HN 0.149 8.058 8.150 -0.046 0.213 0.446 78 Q N -1.326 118.457 119.800 -0.029 0.000 2.096 78 Q HA -0.249 4.073 4.340 -0.029 0.000 0.197 78 Q C 2.288 178.275 176.000 -0.021 0.000 0.964 78 Q CA 3.185 58.972 55.803 -0.027 0.000 0.838 78 Q CB 0.080 28.801 28.738 -0.028 0.000 0.906 78 Q HN -0.492 7.635 8.270 -0.030 0.125 0.444 79 R N -0.179 120.310 120.500 -0.018 0.000 2.148 79 R HA -0.240 4.092 4.340 -0.013 0.000 0.227 79 R C 2.484 178.777 176.300 -0.012 0.000 1.103 79 R CA 3.075 59.167 56.100 -0.014 0.000 0.983 79 R CB -0.167 30.126 30.300 -0.011 0.000 0.874 79 R HN -0.305 7.953 8.270 -0.019 0.000 0.451 80 L N -0.610 120.605 121.223 -0.013 0.000 2.012 80 L HA -0.341 3.994 4.340 -0.009 0.000 0.210 80 L C 1.563 178.427 176.870 -0.009 0.000 1.073 80 L CA 3.751 58.584 54.840 -0.010 0.000 0.748 80 L CB -0.175 41.877 42.059 -0.010 0.000 0.891 80 L HN -0.077 7.943 8.230 -0.016 0.201 0.431 81 V N -1.637 118.270 119.914 -0.012 0.000 2.323 81 V HA -0.368 3.911 4.120 -0.009 -0.164 0.244 81 V C 2.742 178.830 176.094 -0.011 0.000 1.041 81 V CA 3.718 66.011 62.300 -0.012 0.000 1.025 81 V CB -0.101 31.712 31.823 -0.016 0.000 0.656 81 V HN -0.766 7.416 8.190 -0.015 0.000 0.451 82 V N 0.642 120.549 119.914 -0.012 0.000 2.380 82 V HA -0.531 3.583 4.120 -0.010 0.000 0.251 82 V C 1.257 177.347 176.094 -0.007 0.000 1.063 82 V CA 4.226 66.520 62.300 -0.010 0.000 1.055 82 V CB -0.148 31.668 31.823 -0.011 0.000 0.657 82 V HN -0.271 7.911 8.190 -0.014 0.000 0.455 83 A N -2.989 119.827 122.820 -0.007 0.000 2.015 83 A HA -0.218 4.100 4.320 -0.004 0.000 0.219 83 A C 0.147 177.729 177.584 -0.004 0.000 1.163 83 A CA 1.605 53.639 52.037 -0.004 0.000 0.646 83 A CB 0.270 19.268 19.000 -0.004 0.000 0.806 83 A HN 0.187 8.127 8.150 -0.008 0.206 0.448 84 G N -5.656 103.141 108.800 -0.004 0.000 2.613 84 G HA2 -0.147 3.792 3.960 -0.004 0.000 0.199 84 G HA3 -0.147 3.811 3.960 -0.003 0.000 0.199 84 G C -0.509 174.389 174.900 -0.004 0.000 0.991 84 G CA -0.756 44.342 45.100 -0.004 0.000 0.756 84 G HN -0.285 7.823 8.290 -0.006 0.178 0.515 85 A N 1.658 124.475 122.820 -0.004 0.000 2.507 85 A HA -0.162 4.157 4.320 -0.002 0.000 0.235 85 A C -0.217 177.363 177.584 -0.006 0.000 1.070 85 A CA 0.249 52.284 52.037 -0.003 0.000 0.768 85 A CB 0.429 19.428 19.000 -0.002 0.000 1.011 85 A HN -0.267 7.880 8.150 -0.005 0.000 0.502 86 E N 0.935 121.131 120.200 -0.007 0.000 2.390 86 E HA -0.144 4.199 4.350 -0.012 0.000 0.261 86 E C -1.128 175.462 176.600 -0.016 0.000 1.076 86 E CA 0.028 56.420 56.400 -0.013 0.000 0.905 86 E CB 0.959 30.646 29.700 -0.021 0.000 0.984 86 E HN 0.308 8.524 8.360 -0.004 0.141 0.427 87 D N 2.188 122.577 120.400 -0.018 0.000 2.471 87 D HA 0.157 4.785 4.640 -0.020 0.000 0.245 87 D C -0.863 175.424 176.300 -0.022 0.000 1.116 87 D CA -0.912 53.076 54.000 -0.020 0.000 0.853 87 D CB 1.071 41.860 40.800 -0.020 0.000 1.123 87 D HN 0.196 8.556 8.370 -0.016 0.000 0.540 88 Q N 2.571 122.352 119.800 -0.031 0.000 2.211 88 Q HA 0.214 4.541 4.340 -0.022 0.000 0.242 88 Q C 0.866 176.851 176.000 -0.024 0.000 0.825 88 Q CA -0.109 55.674 55.803 -0.034 0.000 0.951 88 Q CB 1.319 30.016 28.738 -0.069 0.000 1.130 88 Q HN 0.389 8.640 8.270 -0.032 0.000 0.496 89 R N -2.590 117.897 120.500 -0.021 0.000 2.115 89 R HA -0.123 4.210 4.340 -0.011 0.000 0.230 89 R C 0.719 177.013 176.300 -0.010 0.000 1.111 89 R CA 1.452 57.543 56.100 -0.014 0.000 0.976 89 R CB 0.273 30.564 30.300 -0.015 0.000 0.870 89 R HN -0.369 7.887 8.270 -0.023 0.000 0.445 90 R N -5.450 115.040 120.500 -0.016 0.000 2.909 90 R HA 0.136 4.496 4.340 0.033 0.000 0.262 90 R C -1.407 174.897 176.300 0.008 0.000 1.095 90 R CA -1.013 55.076 56.100 -0.018 0.000 0.965 90 R CB 3.280 33.516 30.300 -0.108 0.000 1.300 90 R HN -0.617 7.755 8.270 -0.021 -0.115 0.442 91 H N 0.067 119.130 119.070 -0.012 0.000 2.483 91 H HA 0.293 4.841 4.556 -0.013 0.000 0.224 91 H C -0.913 174.409 175.328 -0.010 0.000 1.690 91 H CA -1.078 54.963 56.048 -0.011 0.000 1.217 91 H CB -1.340 28.416 29.762 -0.010 0.000 1.619 91 H HN 0.398 8.508 8.280 -0.283 0.000 0.528 92 L N 3.875 125.040 121.223 -0.095 0.000 2.010 92 L HA -0.245 4.002 4.340 -0.156 0.000 0.219 92 L C 0.529 177.383 176.870 -0.027 0.000 1.077 92 L CA 1.691 56.475 54.840 -0.092 0.000 0.773 92 L CB -0.058 41.968 42.059 -0.054 0.000 0.892 92 L HN -0.330 7.813 8.230 -0.061 0.050 0.436 93 M N -3.089 116.524 119.600 0.021 0.000 4.019 93 M HA -0.268 4.233 4.480 0.035 0.000 0.157 93 M C -0.668 175.644 176.300 0.020 0.000 1.528 93 M CA 0.204 55.529 55.300 0.041 0.000 1.089 93 M CB -0.604 32.052 32.600 0.093 0.000 1.344 93 M HN -0.413 7.892 8.290 0.024 0.000 0.223 94 A N 3.215 126.042 122.820 0.010 0.000 2.171 94 A HA -0.222 4.100 4.320 0.003 0.000 0.261 94 A C -1.074 176.507 177.584 -0.004 0.000 1.376 94 A CA 0.470 52.510 52.037 0.004 0.000 0.712 94 A CB -0.843 18.162 19.000 0.008 0.000 1.171 94 A HN 0.094 8.250 8.150 0.010 0.000 0.312 95 D N -1.125 119.271 120.400 -0.007 0.000 2.533 95 D HA -0.217 4.413 4.640 -0.018 0.000 0.236 95 D C -1.365 174.929 176.300 -0.010 0.000 1.137 95 D CA 0.332 54.325 54.000 -0.012 0.000 0.867 95 D CB 0.426 41.220 40.800 -0.011 0.000 1.170 95 D HN -0.075 8.292 8.370 -0.005 0.000 0.474 96 D N 0.000 120.392 120.400 -0.014 0.000 0.000 96 D HA 0.000 4.635 4.640 -0.008 0.000 0.000 96 D CA 0.000 53.993 54.000 -0.011 0.000 0.000 96 D CB 0.000 40.793 40.800 -0.012 0.000 0.000 96 D HN 0.000 8.359 8.370 -0.019 0.000 0.000