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 1ip9_1_A DATA FIRST_RESID 1 DATA SEQUENCE GAMGSSTSGL KTTKIKFYYK DDIFALMLKG DTTYKELRSK IAPRIDTDNF DATA SEQUENCE KLQTKLFDGS GEEIKTDSQV SNIIQAKLKI SVHDI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 A N 2.376 125.197 122.820 0.002 0.000 2.312 2 A HA 0.631 4.952 4.320 0.002 0.000 0.310 2 A C -1.805 175.780 177.584 0.002 0.000 1.139 2 A CA -0.255 51.784 52.037 0.002 0.000 0.886 2 A CB 1.273 20.274 19.000 0.002 0.000 1.350 2 A HN 0.178 8.330 8.150 0.002 0.000 0.479 3 M N -1.449 118.153 119.600 0.003 0.000 2.465 3 M HA 0.260 4.741 4.480 0.003 0.000 0.284 3 M C -0.856 175.446 176.300 0.003 0.000 1.212 3 M CA -0.243 55.058 55.300 0.003 0.000 0.910 3 M CB 1.553 34.154 32.600 0.003 0.000 1.725 3 M HN -0.086 8.206 8.290 0.003 0.000 0.477 4 G N -0.093 108.709 108.800 0.003 0.000 2.492 4 G HA2 0.139 4.101 3.960 0.003 0.000 0.214 4 G HA3 0.139 4.100 3.960 0.003 0.000 0.214 4 G C -0.035 174.867 174.900 0.004 0.000 1.147 4 G CA 0.381 45.483 45.100 0.003 0.000 0.809 4 G HN 0.525 8.817 8.290 0.003 0.000 0.533 5 S N 0.667 116.369 115.700 0.004 0.000 2.611 5 S HA 0.034 4.507 4.470 0.004 0.000 0.252 5 S C -0.620 173.983 174.600 0.005 0.000 1.369 5 S CA 0.615 58.818 58.200 0.004 0.000 0.975 5 S CB 0.712 63.914 63.200 0.004 0.000 0.937 5 S HN -0.361 7.951 8.310 0.004 0.000 0.584 6 S N -1.879 113.824 115.700 0.005 0.000 2.580 6 S HA 0.034 4.507 4.470 0.005 0.000 0.281 6 S C -1.632 172.972 174.600 0.006 0.000 1.129 6 S CA -0.518 57.685 58.200 0.005 0.000 0.862 6 S CB 1.198 64.401 63.200 0.005 0.000 1.090 6 S HN -0.274 8.039 8.310 0.005 0.000 0.451 7 T N 1.597 116.154 114.554 0.006 0.000 2.817 7 T HA 0.067 4.421 4.350 0.007 0.000 0.295 7 T C -0.058 174.647 174.700 0.008 0.000 0.958 7 T CA 0.147 62.251 62.100 0.007 0.000 1.157 7 T CB 0.275 69.147 68.868 0.006 0.000 0.898 7 T HN -0.021 8.222 8.240 0.006 0.000 0.536 8 S N 4.905 120.610 115.700 0.008 0.000 2.410 8 S HA 0.094 4.569 4.470 0.009 0.000 0.304 8 S C -0.005 174.601 174.600 0.011 0.000 1.095 8 S CA -0.296 57.910 58.200 0.009 0.000 1.089 8 S CB 0.432 63.638 63.200 0.010 0.000 0.968 8 S HN 0.178 8.493 8.310 0.008 0.000 0.480 9 G N 4.447 113.254 108.800 0.011 0.000 2.630 9 G HA2 0.356 4.325 3.960 0.013 0.000 0.296 9 G HA3 0.356 4.324 3.960 0.012 0.000 0.296 9 G C -2.214 172.695 174.900 0.014 0.000 1.285 9 G CA -0.014 45.093 45.100 0.013 0.000 0.958 9 G HN 0.237 8.533 8.290 0.011 0.000 0.479 10 L N -1.438 119.795 121.223 0.016 0.000 2.171 10 L HA 0.258 4.608 4.340 0.016 0.000 0.253 10 L C -0.837 176.044 176.870 0.019 0.000 1.054 10 L CA -0.669 54.182 54.840 0.018 0.000 0.927 10 L CB 2.441 44.513 42.059 0.021 0.000 1.513 10 L HN 0.211 8.451 8.230 0.017 0.000 0.471 11 K N 1.860 122.272 120.400 0.021 0.000 2.265 11 K HA 0.300 4.632 4.320 0.020 0.000 0.267 11 K C -0.719 175.897 176.600 0.027 0.000 0.994 11 K CA -0.909 55.390 56.287 0.021 0.000 0.860 11 K CB 0.861 33.373 32.500 0.020 0.000 1.099 11 K HN 0.310 8.573 8.250 0.021 0.000 0.448 12 T N 6.890 121.460 114.554 0.027 0.000 2.822 12 T HA -0.244 4.294 4.350 0.037 -0.166 0.288 12 T C 0.155 174.879 174.700 0.039 0.000 0.991 12 T CA 0.818 62.939 62.100 0.034 0.000 1.176 12 T CB 0.044 68.931 68.868 0.032 0.000 0.951 12 T HN 0.323 8.577 8.240 0.024 0.000 0.526 13 T N 7.622 122.205 114.554 0.048 0.000 2.817 13 T HA -0.004 4.371 4.350 0.042 0.000 0.293 13 T C -0.755 173.983 174.700 0.064 0.000 0.964 13 T CA 0.070 62.200 62.100 0.051 0.000 1.085 13 T CB 1.228 70.128 68.868 0.053 0.000 0.921 13 T HN 0.145 8.361 8.240 0.052 0.055 0.502 14 K N 8.139 128.573 120.400 0.058 0.000 2.284 14 K HA 0.171 4.672 4.320 0.079 -0.134 0.287 14 K C -0.878 175.770 176.600 0.081 0.000 1.081 14 K CA -0.400 55.928 56.287 0.069 0.000 0.910 14 K CB 0.327 32.859 32.500 0.053 0.000 1.088 14 K HN 0.376 8.654 8.250 0.047 0.000 0.478 15 I N 5.787 126.432 120.570 0.125 0.000 2.410 15 I HA 0.173 4.378 4.170 0.058 0.000 0.286 15 I C -1.670 174.558 176.117 0.185 0.000 1.009 15 I CA -1.268 60.105 61.300 0.123 0.000 1.111 15 I CB 1.860 39.955 38.000 0.158 0.000 1.262 15 I HN 0.512 8.813 8.210 0.151 0.000 0.443 16 K N 6.647 127.110 120.400 0.104 0.000 2.253 16 K HA 0.388 4.968 4.320 0.085 -0.208 0.277 16 K C -0.309 176.314 176.600 0.039 0.000 1.053 16 K CA -1.647 54.690 56.287 0.083 0.000 0.892 16 K CB 0.700 33.242 32.500 0.070 0.000 1.102 16 K HN 0.385 8.679 8.250 0.073 0.000 0.469 17 F N 4.345 124.015 119.950 -0.468 0.000 2.375 17 F HA -0.044 4.478 4.527 -0.115 -0.064 0.313 17 F C 0.504 175.959 175.800 -0.576 0.000 1.176 17 F CA -0.597 57.072 58.000 -0.552 0.000 1.142 17 F CB 1.617 39.930 39.000 -1.144 0.000 1.275 17 F HN 0.111 8.338 8.300 0.031 0.092 0.544 18 Y N -1.227 118.915 120.300 -0.264 0.000 2.584 18 Y HA 0.133 4.701 4.550 -0.150 -0.108 0.358 18 Y C -0.646 175.258 175.900 0.007 0.000 1.028 18 Y CA -1.551 56.465 58.100 -0.140 0.000 1.148 18 Y CB 0.335 38.722 38.460 -0.123 0.000 1.126 18 Y HN -0.540 7.759 8.280 0.144 0.067 0.658 19 Y N 4.862 125.228 120.300 0.110 0.000 2.537 19 Y HA 0.048 4.819 4.550 0.085 -0.170 0.339 19 Y C -0.237 175.705 175.900 0.071 0.000 1.066 19 Y CA -0.099 58.102 58.100 0.169 0.000 1.357 19 Y CB -0.287 38.388 38.460 0.359 0.000 1.175 19 Y HN -0.134 8.327 8.280 0.301 0.000 0.525 20 K N 5.425 125.544 120.400 -0.468 0.000 1.939 20 K HA -0.430 3.694 4.320 -0.327 0.000 0.165 20 K C -0.877 175.639 176.600 -0.141 0.000 1.508 20 K CA 1.921 57.976 56.287 -0.387 0.000 0.525 20 K CB -1.505 30.661 32.500 -0.557 0.000 0.615 20 K HN -0.159 7.815 8.250 -0.460 0.000 0.888 21 D N 1.819 122.158 120.400 -0.102 0.000 2.349 21 D HA 0.127 4.768 4.640 0.002 0.000 0.215 21 D C 0.061 176.353 176.300 -0.013 0.000 1.016 21 D CA 0.983 54.966 54.000 -0.027 0.000 0.870 21 D CB -0.156 40.630 40.800 -0.024 0.000 0.917 21 D HN 0.193 8.482 8.370 -0.135 0.000 0.524 22 D N -0.572 119.827 120.400 -0.002 0.000 2.340 22 D HA 0.200 4.845 4.640 0.008 0.000 0.251 22 D C -1.195 175.117 176.300 0.020 0.000 1.080 22 D CA -0.305 53.720 54.000 0.042 0.000 0.971 22 D CB 2.206 43.077 40.800 0.119 0.000 1.137 22 D HN -0.551 7.744 8.370 -0.029 0.057 0.475 23 I N -3.255 117.306 120.570 -0.014 0.000 2.913 23 I HA 0.020 4.053 4.170 -0.387 -0.095 0.302 23 I C -1.134 174.992 176.117 0.014 0.000 1.246 23 I CA -0.859 60.279 61.300 -0.271 0.000 1.010 23 I CB 3.857 41.408 38.000 -0.749 0.000 1.259 23 I HN -0.166 8.061 8.210 0.028 0.000 0.434 24 F N 1.915 121.798 119.950 -0.111 0.000 2.849 24 F HA 0.510 4.990 4.527 -0.077 0.000 0.341 24 F C -2.143 173.668 175.800 0.018 0.000 1.185 24 F CA -2.383 55.579 58.000 -0.064 0.000 1.007 24 F CB 1.323 40.265 39.000 -0.097 0.000 1.454 24 F HN -0.259 7.398 8.300 -1.072 0.000 0.518 25 A N -2.517 120.422 122.820 0.198 0.000 2.532 25 A HA 0.928 5.568 4.320 0.180 -0.213 0.290 25 A C -2.443 175.238 177.584 0.163 0.000 1.143 25 A CA -1.336 50.794 52.037 0.155 0.000 0.728 25 A CB 3.104 22.160 19.000 0.093 0.000 1.317 25 A HN -0.001 8.304 8.150 0.259 0.000 0.414 26 L N -1.319 120.012 121.223 0.180 0.000 2.482 26 L HA 0.423 4.803 4.340 0.067 0.000 0.263 26 L C -1.609 175.331 176.870 0.118 0.000 0.957 26 L CA -0.125 54.790 54.840 0.126 0.000 0.836 26 L CB 4.695 46.843 42.059 0.148 0.000 1.324 26 L HN 0.095 8.451 8.230 0.209 0.000 0.406 27 M N 3.843 123.488 119.600 0.074 0.000 2.047 27 M HA 0.379 5.152 4.480 0.072 -0.250 0.342 27 M C -1.219 175.117 176.300 0.060 0.000 1.058 27 M CA -1.552 53.786 55.300 0.063 0.000 0.991 27 M CB 0.158 32.783 32.600 0.043 0.000 1.474 27 M HN 0.108 8.429 8.290 0.052 0.000 0.419 28 L N 3.165 124.431 121.223 0.072 0.000 2.265 28 L HA 0.280 4.655 4.340 0.059 0.000 0.288 28 L C 0.644 177.544 176.870 0.050 0.000 1.058 28 L CA -1.325 53.555 54.840 0.066 0.000 0.809 28 L CB -0.783 41.327 42.059 0.085 0.000 1.179 28 L HN -0.023 8.255 8.230 0.081 0.000 0.429 29 K N 5.066 125.490 120.400 0.040 0.000 2.458 29 K HA -0.130 4.209 4.320 0.031 0.000 0.194 29 K C 0.399 177.018 176.600 0.033 0.000 1.024 29 K CA 0.404 56.710 56.287 0.032 0.000 1.108 29 K CB 0.117 32.632 32.500 0.025 0.000 0.846 29 K HN 0.750 9.023 8.250 0.039 0.000 0.518 30 G N -1.923 106.900 108.800 0.040 0.000 2.254 30 G HA2 -0.288 3.698 3.960 0.043 0.000 0.225 30 G HA3 -0.288 3.691 3.960 0.033 0.000 0.225 30 G C -1.063 173.860 174.900 0.039 0.000 1.003 30 G CA 0.567 45.691 45.100 0.039 0.000 0.622 30 G HN -0.412 7.812 8.290 0.046 0.094 0.507 31 D N -1.168 119.253 120.400 0.035 0.000 2.348 31 D HA 0.078 4.737 4.640 0.032 0.000 0.211 31 D C 0.193 176.516 176.300 0.039 0.000 0.998 31 D CA 0.219 54.239 54.000 0.033 0.000 0.873 31 D CB -0.442 40.373 40.800 0.025 0.000 0.925 31 D HN 0.084 8.383 8.370 0.033 0.092 0.524 32 T N -1.527 113.054 114.554 0.046 0.000 2.560 32 T HA -0.138 4.236 4.350 0.041 0.000 0.354 32 T C -0.381 174.359 174.700 0.067 0.000 1.051 32 T CA 0.677 62.809 62.100 0.053 0.000 1.032 32 T CB 0.500 69.409 68.868 0.067 0.000 1.057 32 T HN -0.460 7.763 8.240 0.046 0.045 0.529 33 T N -4.886 109.714 114.554 0.078 0.000 2.648 33 T HA 0.094 4.515 4.350 0.119 0.000 0.304 33 T C -0.988 173.801 174.700 0.147 0.000 1.312 33 T CA -2.011 60.155 62.100 0.109 0.000 1.023 33 T CB 1.313 70.235 68.868 0.090 0.000 1.612 33 T HN -0.496 7.784 8.240 0.066 0.000 0.487 34 Y N 0.781 121.122 120.300 0.068 0.000 2.314 34 Y HA -0.075 4.547 4.550 0.120 0.000 0.294 34 Y C 1.191 177.135 175.900 0.073 0.000 1.119 34 Y CA 2.919 61.071 58.100 0.085 0.000 1.179 34 Y CB 1.055 39.555 38.460 0.067 0.000 1.025 34 Y HN 0.016 8.682 8.280 0.271 -0.224 0.541 35 K N -1.588 118.845 120.400 0.055 0.000 2.296 35 K HA -0.295 3.937 4.320 -0.146 0.000 0.200 35 K C 2.187 178.748 176.600 -0.064 0.000 1.048 35 K CA 2.909 59.174 56.287 -0.037 0.000 0.966 35 K CB -0.345 32.191 32.500 0.060 0.000 0.754 35 K HN -0.135 8.226 8.250 0.185 0.000 0.466 36 E N 0.245 120.429 120.200 -0.027 0.000 2.028 36 E HA -0.255 4.083 4.350 -0.020 0.000 0.191 36 E C 2.070 178.637 176.600 -0.055 0.000 0.988 36 E CA 3.104 59.490 56.400 -0.023 0.000 0.799 36 E CB -0.181 29.524 29.700 0.008 0.000 0.755 36 E HN -0.393 7.842 8.360 0.011 0.132 0.447 37 L N -0.602 120.581 121.223 -0.067 0.000 2.127 37 L HA -0.354 3.932 4.340 -0.090 0.000 0.211 37 L C 1.490 178.302 176.870 -0.096 0.000 1.089 37 L CA 2.949 57.738 54.840 -0.086 0.000 0.757 37 L CB -0.056 41.992 42.059 -0.020 0.000 0.899 37 L HN -0.559 7.644 8.230 -0.045 0.000 0.434 38 R N -2.230 118.176 120.500 -0.156 0.000 2.103 38 R HA -0.440 3.959 4.340 0.099 0.000 0.242 38 R C 2.382 178.739 176.300 0.096 0.000 1.142 38 R CA 3.704 59.776 56.100 -0.046 0.000 0.960 38 R CB -0.504 29.676 30.300 -0.201 0.000 0.858 38 R HN -0.243 7.761 8.270 -0.251 0.115 0.439 39 S N -3.313 112.382 115.700 -0.008 0.000 2.470 39 S HA -0.077 4.400 4.470 0.011 0.000 0.225 39 S C 0.987 175.536 174.600 -0.085 0.000 1.006 39 S CA 1.721 59.908 58.200 -0.022 0.000 0.934 39 S CB -0.277 62.902 63.200 -0.034 0.000 0.778 39 S HN -0.463 7.729 8.310 -0.044 0.091 0.517 40 K N -1.253 119.079 120.400 -0.113 0.000 2.418 40 K HA -0.076 4.145 4.320 -0.165 0.000 0.195 40 K C 0.873 177.286 176.600 -0.312 0.000 1.035 40 K CA 1.869 58.048 56.287 -0.181 0.000 1.003 40 K CB 0.378 32.784 32.500 -0.156 0.000 0.793 40 K HN -0.526 7.531 8.250 -0.090 0.139 0.494 41 I N -2.347 118.023 120.570 -0.333 0.000 3.300 41 I HA -0.091 3.629 4.170 -0.749 0.000 0.279 41 I C 0.416 176.002 176.117 -0.884 0.000 1.172 41 I CA 0.936 61.849 61.300 -0.644 0.000 1.431 41 I CB 0.794 38.469 38.000 -0.542 0.000 1.240 41 I HN -0.274 7.668 8.210 -0.176 0.163 0.453 42 A N 0.339 122.823 122.820 -0.559 0.000 1.896 42 A HA -0.179 3.863 4.320 -0.578 -0.069 0.220 42 A C -0.990 176.362 177.584 -0.387 0.000 1.206 42 A CA 4.799 56.627 52.037 -0.350 0.000 0.647 42 A CB -2.631 16.446 19.000 0.127 0.000 0.828 42 A HN -0.110 7.968 8.150 -0.120 0.000 0.455 43 P HA -0.063 4.229 4.420 -0.214 0.000 0.222 43 P C 0.492 177.560 177.300 -0.387 0.000 1.153 43 P CA 1.859 64.791 63.100 -0.279 0.000 0.798 43 P CB -0.510 31.064 31.700 -0.211 0.000 0.796 44 R N -4.512 115.641 120.500 -0.579 0.000 2.310 44 R HA -0.045 3.975 4.340 -0.532 0.000 0.202 44 R C 0.155 175.964 176.300 -0.818 0.000 0.933 44 R CA 0.227 55.878 56.100 -0.749 0.000 1.054 44 R CB -0.124 29.467 30.300 -1.182 0.000 0.985 44 R HN -0.311 7.456 8.270 -0.619 0.131 0.489 45 I N -2.506 117.585 120.570 -0.799 0.000 3.616 45 I HA -0.040 3.493 4.170 -1.061 0.000 0.296 45 I C 0.007 175.860 176.117 -0.440 0.000 1.226 45 I CA 1.138 61.886 61.300 -0.921 0.000 1.394 45 I CB 1.273 38.511 38.000 -1.271 0.000 1.171 45 I HN -0.563 7.005 8.210 -0.724 0.207 0.442 46 D N -5.437 114.776 120.400 -0.312 0.000 2.926 46 D HA -0.264 4.299 4.640 -0.127 0.000 0.199 46 D C -1.010 175.243 176.300 -0.079 0.000 0.996 46 D CA 1.902 55.820 54.000 -0.137 0.000 1.001 46 D CB -1.440 39.330 40.800 -0.050 0.000 1.060 46 D HN -0.127 8.018 8.370 -0.374 0.000 0.444 47 T N -1.922 112.570 114.554 -0.102 0.000 2.804 47 T HA 0.277 4.647 4.350 0.033 0.000 0.290 47 T C -2.132 172.643 174.700 0.124 0.000 1.099 47 T CA -2.010 60.109 62.100 0.032 0.000 1.011 47 T CB 1.583 70.514 68.868 0.105 0.000 1.291 47 T HN -0.806 7.232 8.240 -0.234 0.061 0.523 48 D N -0.664 119.840 120.400 0.174 0.000 2.441 48 D HA 0.069 4.885 4.640 0.293 0.000 0.210 48 D C -1.573 174.789 176.300 0.103 0.000 1.102 48 D CA -0.395 53.725 54.000 0.199 0.000 0.840 48 D CB 0.597 41.437 40.800 0.066 0.000 0.990 48 D HN 0.204 8.651 8.370 0.128 0.000 0.505 49 N N 0.387 119.157 118.700 0.116 0.000 2.410 49 N HA 0.314 4.710 4.740 -0.572 0.000 0.287 49 N C -2.148 173.379 175.510 0.029 0.000 1.044 49 N CA -0.063 52.877 53.050 -0.183 0.000 0.881 49 N CB 3.044 41.497 38.487 -0.056 0.000 1.405 49 N HN -0.351 8.168 8.380 0.231 0.000 0.490 50 F N -1.343 118.647 119.950 0.068 0.000 2.745 50 F HA 0.546 5.337 4.527 0.179 -0.157 0.316 50 F C -1.937 173.980 175.800 0.195 0.000 1.155 50 F CA -2.193 55.888 58.000 0.135 0.000 0.937 50 F CB 3.099 42.135 39.000 0.060 0.000 1.361 50 F HN 0.095 7.599 8.300 -1.326 0.000 0.472 51 K N 0.326 121.000 120.400 0.457 0.000 2.450 51 K HA 0.346 4.836 4.320 0.284 0.000 0.257 51 K C -1.325 175.561 176.600 0.476 0.000 0.953 51 K CA -1.227 55.281 56.287 0.368 0.000 0.844 51 K CB 1.940 34.596 32.500 0.261 0.000 1.103 51 K HN 0.089 8.642 8.250 0.574 0.042 0.429 52 L N 4.439 125.938 121.223 0.460 0.000 2.334 52 L HA 0.996 5.891 4.340 0.449 -0.286 0.277 52 L C 0.479 177.518 176.870 0.281 0.000 1.075 52 L CA -2.008 53.093 54.840 0.435 0.000 0.804 52 L CB -0.232 42.148 42.059 0.536 0.000 1.174 52 L HN 0.539 9.041 8.230 0.453 0.000 0.438 53 Q N -0.954 118.953 119.800 0.178 0.000 2.615 53 Q HA 0.413 5.037 4.340 0.087 -0.232 0.298 53 Q C -0.433 175.556 176.000 -0.018 0.000 1.023 53 Q CA -1.465 54.390 55.803 0.087 0.000 0.768 53 Q CB 4.463 33.263 28.738 0.103 0.000 1.500 53 Q HN 0.320 8.759 8.270 0.158 -0.073 0.441 54 T N -0.262 114.271 114.554 -0.035 0.000 3.414 54 T HA -0.110 4.230 4.350 -0.128 -0.067 0.304 54 T C -0.064 174.571 174.700 -0.108 0.000 1.241 54 T CA 0.368 62.417 62.100 -0.085 0.000 1.076 54 T CB -0.732 68.104 68.868 -0.054 0.000 1.134 54 T HN 0.078 8.311 8.240 -0.012 0.000 0.759 55 K N 5.710 126.012 120.400 -0.163 0.000 2.327 55 K HA -0.385 3.972 4.320 -0.191 -0.151 0.254 55 K C -0.919 175.564 176.600 -0.196 0.000 1.251 55 K CA 1.531 57.678 56.287 -0.233 0.000 1.261 55 K CB -0.959 31.274 32.500 -0.444 0.000 0.766 55 K HN 0.154 8.324 8.250 -0.185 -0.031 0.510 56 L N 2.454 123.590 121.223 -0.145 0.000 2.874 56 L HA 0.133 4.444 4.340 -0.048 0.000 0.229 56 L C 0.692 177.515 176.870 -0.078 0.000 1.200 56 L CA -0.701 54.090 54.840 -0.080 0.000 0.976 56 L CB 0.511 42.537 42.059 -0.055 0.000 1.887 56 L HN -0.534 7.612 8.230 -0.140 0.000 0.543 57 F N -2.059 117.840 119.950 -0.084 0.000 2.473 57 F HA -0.121 4.349 4.527 -0.095 0.000 0.294 57 F C 0.969 176.735 175.800 -0.057 0.000 1.103 57 F CA 1.532 59.488 58.000 -0.075 0.000 1.442 57 F CB 0.431 39.399 39.000 -0.053 0.000 1.097 57 F HN -0.045 8.386 8.300 0.218 0.000 0.547 58 D N -0.805 118.715 120.400 -1.465 0.000 2.149 58 D HA -0.207 3.515 4.640 -1.530 0.000 0.201 58 D C 0.440 176.439 176.300 -0.501 0.000 0.972 58 D CA 1.136 54.398 54.000 -1.231 0.000 0.835 58 D CB -0.195 40.093 40.800 -0.855 0.000 0.966 58 D HN -0.195 7.577 8.370 -0.995 0.000 0.476 59 G N -1.282 107.319 108.800 -0.332 0.000 4.003 59 G HA2 -0.117 3.752 3.960 -0.152 0.000 0.204 59 G HA3 -0.117 3.776 3.960 -0.111 0.000 0.204 59 G C -1.765 173.084 174.900 -0.085 0.000 1.077 59 G CA -0.211 44.794 45.100 -0.158 0.000 0.872 59 G HN 0.011 8.094 8.290 -0.344 0.000 0.350 60 S N -1.164 114.489 115.700 -0.079 0.000 2.547 60 S HA 0.244 4.691 4.470 -0.039 0.000 0.270 60 S C -1.641 172.931 174.600 -0.047 0.000 1.150 60 S CA -1.060 57.127 58.200 -0.022 0.000 0.850 60 S CB 2.259 65.511 63.200 0.087 0.000 1.118 60 S HN -0.636 7.862 8.310 -0.125 -0.263 0.461 61 G N 0.791 109.571 108.800 -0.033 0.000 3.414 61 G HA2 0.221 4.161 3.960 -0.033 0.000 0.189 61 G HA3 0.221 4.164 3.960 -0.028 0.000 0.189 61 G C -1.327 173.564 174.900 -0.015 0.000 1.329 61 G CA -0.766 44.317 45.100 -0.028 0.000 0.851 61 G HN -0.009 8.266 8.290 -0.026 -0.001 0.671 62 E N 1.675 121.869 120.200 -0.011 0.000 2.159 62 E HA -0.176 4.168 4.350 -0.011 0.000 0.272 62 E C -0.479 176.125 176.600 0.007 0.000 1.138 62 E CA -0.566 55.830 56.400 -0.007 0.000 0.915 62 E CB -0.090 29.604 29.700 -0.009 0.000 1.028 62 E HN -0.329 8.023 8.360 -0.014 0.000 0.423 63 E N 4.996 125.203 120.200 0.013 0.000 2.481 63 E HA -0.341 4.169 4.350 0.080 -0.112 0.240 63 E C -0.063 176.564 176.600 0.044 0.000 1.193 63 E CA 0.254 56.683 56.400 0.047 0.000 0.955 63 E CB -0.267 29.455 29.700 0.036 0.000 1.006 63 E HN -0.091 8.269 8.360 -0.000 0.000 0.483 64 I N 5.737 126.361 120.570 0.090 0.000 3.015 64 I HA -0.266 3.927 4.170 0.037 0.000 0.309 64 I C -0.793 175.314 176.117 -0.017 0.000 1.229 64 I CA 1.724 63.086 61.300 0.102 0.000 1.430 64 I CB -0.267 37.881 38.000 0.245 0.000 1.347 64 I HN -0.335 7.936 8.210 0.101 0.000 0.544 65 K N 4.725 124.928 120.400 -0.329 0.000 2.625 65 K HA 0.134 3.421 4.320 -1.721 0.000 0.190 65 K C -1.968 174.109 176.600 -0.871 0.000 1.174 65 K CA -0.052 55.705 56.287 -0.883 0.000 1.103 65 K CB 1.473 33.734 32.500 -0.398 0.000 0.900 65 K HN 0.374 8.501 8.250 -0.206 0.000 0.540 66 T N -3.738 110.516 114.554 -0.499 0.000 2.932 66 T HA 0.281 4.494 4.350 -0.229 0.000 0.318 66 T C -0.468 174.239 174.700 0.012 0.000 1.265 66 T CA -1.777 60.199 62.100 -0.206 0.000 1.036 66 T CB 2.777 71.572 68.868 -0.122 0.000 1.209 66 T HN -0.551 7.497 8.240 -0.320 0.000 0.484 67 D N 3.064 123.515 120.400 0.084 0.000 2.280 67 D HA -0.289 4.542 4.640 0.193 -0.075 0.206 67 D C 2.024 178.376 176.300 0.086 0.000 0.988 67 D CA 3.346 57.421 54.000 0.126 0.000 0.886 67 D CB -0.549 40.307 40.800 0.094 0.000 0.914 67 D HN 0.517 8.923 8.370 0.060 0.000 0.473 68 S N -2.210 113.518 115.700 0.048 0.000 2.377 68 S HA -0.209 4.286 4.470 0.041 0.000 0.223 68 S C 1.621 176.246 174.600 0.041 0.000 1.030 68 S CA 2.780 61.002 58.200 0.036 0.000 0.970 68 S CB 0.104 63.313 63.200 0.014 0.000 0.830 68 S HN -0.111 8.162 8.310 0.026 0.053 0.473 69 Q N 1.522 121.342 119.800 0.033 0.000 2.124 69 Q HA -0.301 4.054 4.340 0.026 0.000 0.202 69 Q C 2.493 178.543 176.000 0.084 0.000 0.977 69 Q CA 2.921 58.748 55.803 0.040 0.000 0.850 69 Q CB 0.041 28.791 28.738 0.019 0.000 0.901 69 Q HN -0.676 7.519 8.270 0.012 0.082 0.429 70 V N 0.797 120.792 119.914 0.136 0.000 2.323 70 V HA -0.441 3.783 4.120 0.173 0.000 0.244 70 V C 1.992 178.155 176.094 0.115 0.000 1.041 70 V CA 4.415 66.816 62.300 0.169 0.000 1.025 70 V CB -0.215 31.749 31.823 0.235 0.000 0.656 70 V HN -0.079 8.184 8.190 0.142 0.013 0.451 71 S N -1.287 114.470 115.700 0.095 0.000 2.500 71 S HA -0.297 4.217 4.470 0.073 0.000 0.239 71 S C 1.816 176.447 174.600 0.052 0.000 0.989 71 S CA 3.097 61.339 58.200 0.069 0.000 0.951 71 S CB -0.750 62.485 63.200 0.058 0.000 0.759 71 S HN -0.205 8.165 8.310 0.099 0.000 0.523 72 N N 2.711 121.441 118.700 0.049 0.000 2.278 72 N HA -0.079 4.677 4.740 0.027 0.000 0.181 72 N C 1.694 177.220 175.510 0.027 0.000 1.023 72 N CA 3.128 56.197 53.050 0.031 0.000 0.862 72 N CB 0.147 38.648 38.487 0.024 0.000 1.003 72 N HN -0.252 8.051 8.380 0.059 0.112 0.431 73 I N 0.407 120.996 120.570 0.032 0.000 2.700 73 I HA -0.409 3.759 4.170 -0.004 0.000 0.261 73 I C 1.642 177.776 176.117 0.029 0.000 1.219 73 I CA 3.547 64.855 61.300 0.013 0.000 1.463 73 I CB -0.041 37.959 38.000 -0.001 0.000 1.092 73 I HN -0.029 8.138 8.210 0.046 0.070 0.452 74 I N 0.069 120.669 120.570 0.049 0.000 2.339 74 I HA -0.386 3.822 4.170 0.064 0.000 0.245 74 I C 1.584 177.724 176.117 0.039 0.000 1.096 74 I CA 3.446 64.779 61.300 0.056 0.000 1.408 74 I CB 0.105 38.145 38.000 0.066 0.000 1.092 74 I HN 0.104 8.261 8.210 0.054 0.085 0.423 75 Q N -1.556 118.264 119.800 0.033 0.000 2.378 75 Q HA -0.153 4.202 4.340 0.026 0.000 0.205 75 Q C 0.714 176.725 176.000 0.019 0.000 0.954 75 Q CA 2.622 58.440 55.803 0.025 0.000 0.901 75 Q CB 0.780 29.532 28.738 0.022 0.000 0.981 75 Q HN -0.326 7.788 8.270 0.035 0.177 0.483 76 A N -3.480 119.350 122.820 0.016 0.000 2.469 76 A HA 0.156 4.481 4.320 0.009 0.000 0.245 76 A C -1.757 175.830 177.584 0.006 0.000 1.221 76 A CA -0.701 51.341 52.037 0.009 0.000 0.946 76 A CB 0.596 19.598 19.000 0.004 0.000 1.049 76 A HN -0.392 7.724 8.150 0.019 0.046 0.529 77 K N -1.342 119.065 120.400 0.012 0.000 4.838 77 K HA -0.395 4.011 4.320 0.019 -0.074 0.300 77 K C -1.734 174.860 176.600 -0.010 0.000 0.861 77 K CA 0.593 56.887 56.287 0.011 0.000 0.929 77 K CB -1.657 30.854 32.500 0.017 0.000 1.772 77 K HN -0.663 7.424 8.250 0.019 0.175 0.422 78 L N 1.561 122.764 121.223 -0.032 0.000 2.309 78 L HA 0.135 4.445 4.340 -0.051 0.000 0.282 78 L C -0.054 176.748 176.870 -0.115 0.000 1.036 78 L CA -1.715 53.086 54.840 -0.065 0.000 0.806 78 L CB 1.572 43.590 42.059 -0.069 0.000 1.220 78 L HN -0.179 7.936 8.230 -0.027 0.099 0.429 79 K N 2.451 122.782 120.400 -0.115 0.000 2.416 79 K HA -0.170 4.187 4.320 -0.069 -0.078 0.283 79 K C -0.776 175.672 176.600 -0.255 0.000 1.037 79 K CA 0.503 56.709 56.287 -0.134 0.000 0.995 79 K CB -0.048 32.352 32.500 -0.165 0.000 0.938 79 K HN 0.176 8.367 8.250 -0.098 0.000 0.475 80 I N 3.191 123.519 120.570 -0.403 0.000 2.566 80 I HA 0.511 4.736 4.170 -0.379 -0.283 0.303 80 I C -0.216 175.766 176.117 -0.225 0.000 0.983 80 I CA -1.673 59.288 61.300 -0.564 0.000 1.235 80 I CB 1.530 38.550 38.000 -1.633 0.000 1.386 80 I HN -0.091 7.765 8.210 -0.423 0.101 0.494 81 S N 1.883 117.532 115.700 -0.085 0.000 2.503 81 S HA 0.183 4.809 4.470 0.130 -0.077 0.301 81 S C -1.597 173.113 174.600 0.183 0.000 1.087 81 S CA -2.304 55.930 58.200 0.058 0.000 1.042 81 S CB 1.877 65.091 63.200 0.023 0.000 1.043 81 S HN 0.265 8.419 8.310 -0.085 0.105 0.489 82 V N 6.143 126.176 119.914 0.200 0.000 2.540 82 V HA 0.519 5.120 4.120 0.487 -0.190 0.302 82 V C -1.271 174.997 176.094 0.291 0.000 1.035 82 V CA -1.385 61.169 62.300 0.424 0.000 0.873 82 V CB 2.603 34.809 31.823 0.639 0.000 0.992 82 V HN 0.129 8.262 8.190 0.137 0.139 0.428 83 H N 5.310 124.682 119.070 0.504 0.000 2.737 83 H HA 0.330 5.059 4.556 0.289 0.000 0.358 83 H C -1.424 174.236 175.328 0.553 0.000 1.187 83 H CA -1.415 54.873 56.048 0.400 0.000 1.221 83 H CB 4.371 34.271 29.762 0.230 0.000 1.799 83 H HN 0.344 8.965 8.280 0.633 0.039 0.568 84 D N -0.194 120.544 120.400 0.562 0.000 2.198 84 D HA 0.261 5.225 4.640 0.541 0.000 0.245 84 D C -0.416 176.065 176.300 0.300 0.000 1.079 84 D CA -0.187 54.097 54.000 0.472 0.000 0.854 84 D CB 0.601 41.637 40.800 0.394 0.000 1.148 84 D HN 0.105 8.731 8.370 0.428 0.000 0.456 85 I N 0.000 120.717 120.570 0.244 0.000 2.984 85 I HA 0.000 4.247 4.170 0.129 0.000 0.288 85 I CA 0.000 61.386 61.300 0.143 0.000 1.566 85 I CB 0.000 38.069 38.000 0.115 0.000 1.214 85 I HN 0.000 8.376 8.210 0.277 0.000 0.494