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 2k2f_1_B DATA FIRST_RESID 1 DATA SEQUENCE GSELETAMET LINVFHAHSG KEGDKYKLSK KELKDLLQTE LSSFLDVQKD DATA SEQUENCE ADAVDKIMKE LDENGDGEVD FQEFVVLVAA LTVACNNFFW ENS 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N -0.111 115.588 115.700 -0.001 0.000 2.575 2 S HA 0.245 4.715 4.470 -0.001 0.000 0.237 2 S C 0.998 175.598 174.600 0.000 0.000 0.975 2 S CA -0.294 57.906 58.200 -0.000 0.000 0.960 2 S CB 0.455 63.655 63.200 0.000 0.000 0.822 2 S HN 0.155 8.465 8.310 -0.001 0.000 0.472 3 E N 2.216 122.416 120.200 -0.000 0.000 2.031 3 E HA -0.234 4.117 4.350 0.001 0.000 0.193 3 E C 2.112 178.712 176.600 0.000 0.000 0.994 3 E CA 2.769 59.169 56.400 -0.000 0.000 0.800 3 E CB 0.058 29.757 29.700 -0.001 0.000 0.752 3 E HN 0.341 8.616 8.360 -0.001 0.085 0.447 4 L N -3.122 118.101 121.223 -0.000 0.000 2.079 4 L HA -0.493 3.848 4.340 0.001 0.000 0.210 4 L C 1.770 178.641 176.870 0.001 0.000 1.081 4 L CA 3.155 57.996 54.840 0.001 0.000 0.752 4 L CB -0.609 41.450 42.059 0.000 0.000 0.896 4 L HN -0.158 8.071 8.230 -0.001 0.000 0.433 5 E N -1.901 118.300 120.200 0.000 0.000 2.070 5 E HA -0.444 3.906 4.350 -0.001 0.000 0.197 5 E C 1.492 178.093 176.600 0.002 0.000 1.004 5 E CA 3.452 59.852 56.400 0.000 0.000 0.805 5 E CB -0.316 29.384 29.700 -0.001 0.000 0.744 5 E HN 0.540 8.893 8.360 -0.000 0.007 0.451 6 T N -2.237 112.319 114.554 0.004 0.000 2.904 6 T HA -0.195 4.160 4.350 0.007 0.000 0.267 6 T C 1.429 176.134 174.700 0.009 0.000 1.059 6 T CA 2.731 64.835 62.100 0.006 0.000 1.137 6 T CB -0.655 68.217 68.868 0.006 0.000 0.879 6 T HN -0.784 7.458 8.240 0.003 0.000 0.467 7 A N 3.475 126.299 122.820 0.007 0.000 1.865 7 A HA -0.270 4.056 4.320 0.010 0.000 0.217 7 A C 1.643 179.236 177.584 0.015 0.000 1.191 7 A CA 3.082 55.124 52.037 0.010 0.000 0.623 7 A CB -0.865 18.139 19.000 0.006 0.000 0.826 7 A HN -0.102 7.937 8.150 0.005 0.113 0.444 8 M N -1.168 118.439 119.600 0.010 0.000 2.108 8 M HA -0.442 4.045 4.480 0.011 0.000 0.261 8 M C 1.557 177.865 176.300 0.014 0.000 1.066 8 M CA 3.880 59.185 55.300 0.008 0.000 1.107 8 M CB -0.019 32.580 32.600 -0.001 0.000 1.356 8 M HN -0.456 7.838 8.290 0.007 0.000 0.406 9 E N -1.290 118.919 120.200 0.014 0.000 2.077 9 E HA -0.383 3.979 4.350 0.020 0.000 0.193 9 E C 2.332 178.953 176.600 0.034 0.000 0.989 9 E CA 3.477 59.890 56.400 0.021 0.000 0.800 9 E CB -0.026 29.683 29.700 0.016 0.000 0.746 9 E HN -0.520 7.759 8.360 0.011 0.087 0.452 10 T N 0.190 114.763 114.554 0.032 0.000 2.737 10 T HA -0.277 4.097 4.350 0.041 0.000 0.265 10 T C 2.187 176.923 174.700 0.060 0.000 1.038 10 T CA 3.940 66.064 62.100 0.041 0.000 1.144 10 T CB -0.300 68.587 68.868 0.031 0.000 0.866 10 T HN -0.165 7.995 8.240 0.025 0.095 0.434 11 L N 1.370 122.629 121.223 0.060 0.000 2.017 11 L HA -0.363 4.046 4.340 0.115 0.000 0.208 11 L C 2.500 179.428 176.870 0.097 0.000 1.073 11 L CA 3.128 58.021 54.840 0.088 0.000 0.745 11 L CB -0.330 41.772 42.059 0.072 0.000 0.894 11 L HN -0.417 7.841 8.230 0.046 0.000 0.432 12 I N -2.546 118.062 120.570 0.062 0.000 2.406 12 I HA -0.525 3.662 4.170 0.027 0.000 0.249 12 I C 1.775 177.996 176.117 0.173 0.000 1.122 12 I CA 3.783 65.133 61.300 0.083 0.000 1.431 12 I CB -0.423 37.613 38.000 0.060 0.000 1.087 12 I HN -0.305 7.931 8.210 0.044 0.000 0.424 13 N N -0.001 118.774 118.700 0.126 0.000 2.166 13 N HA -0.315 4.513 4.740 0.146 0.000 0.186 13 N C 1.972 177.555 175.510 0.123 0.000 1.019 13 N CA 3.398 56.521 53.050 0.123 0.000 0.856 13 N CB 0.056 38.589 38.487 0.077 0.000 0.993 13 N HN -0.469 7.966 8.380 0.091 0.000 0.426 14 V N -0.745 119.231 119.914 0.104 0.000 2.649 14 V HA -0.338 3.824 4.120 0.071 0.000 0.248 14 V C 0.740 176.864 176.094 0.049 0.000 1.054 14 V CA 2.966 65.312 62.300 0.076 0.000 1.073 14 V CB 0.153 32.014 31.823 0.062 0.000 0.699 14 V HN -0.755 7.487 8.190 0.101 0.009 0.463 15 F N 1.722 121.610 119.950 -0.104 0.000 2.075 15 F HA -0.477 3.880 4.527 -0.284 0.000 0.297 15 F C 1.273 176.929 175.800 -0.239 0.000 1.113 15 F CA 4.033 61.878 58.000 -0.258 0.000 1.218 15 F CB 0.291 39.050 39.000 -0.402 0.000 0.984 15 F HN -0.658 7.667 8.300 0.192 0.089 0.472 16 H N -3.182 116.035 119.070 0.245 0.000 2.512 16 H HA -0.158 4.474 4.556 0.127 0.000 0.279 16 H C 1.971 177.319 175.328 0.033 0.000 0.999 16 H CA 2.455 58.594 56.048 0.151 0.000 1.283 16 H CB 0.031 29.909 29.762 0.193 0.000 1.421 16 H HN -0.375 8.027 8.280 0.203 0.000 0.554 17 A N -0.286 122.612 122.820 0.129 0.000 1.841 17 A HA -0.307 4.059 4.320 0.078 0.000 0.214 17 A C 1.073 178.672 177.584 0.024 0.000 1.195 17 A CA 3.008 55.091 52.037 0.076 0.000 0.611 17 A CB -0.631 18.416 19.000 0.078 0.000 0.835 17 A HN -0.743 7.360 8.150 0.129 0.124 0.443 18 H N -1.752 117.275 119.070 -0.071 0.000 2.482 18 H HA -0.041 4.481 4.556 -0.057 0.000 0.286 18 H C 2.333 177.576 175.328 -0.142 0.000 1.017 18 H CA 2.274 58.266 56.048 -0.094 0.000 1.322 18 H CB 0.428 30.128 29.762 -0.103 0.000 1.426 18 H HN -0.528 7.804 8.280 0.087 0.000 0.546 19 S N -0.250 115.363 115.700 -0.145 0.000 2.442 19 S HA -0.229 4.205 4.470 -0.188 -0.077 0.236 19 S C 0.496 175.005 174.600 -0.152 0.000 1.007 19 S CA 2.648 60.712 58.200 -0.226 0.000 0.965 19 S CB 0.212 63.145 63.200 -0.445 0.000 0.773 19 S HN -0.595 7.619 8.310 -0.160 0.000 0.504 20 G N -3.262 105.469 108.800 -0.116 0.000 3.805 20 G HA2 0.281 4.379 3.960 -0.073 0.000 0.290 20 G HA3 0.281 4.232 3.960 -0.015 0.000 0.290 20 G C -0.356 174.464 174.900 -0.133 0.000 1.077 20 G CA -0.805 44.249 45.100 -0.077 0.000 0.852 20 G HN -0.760 7.425 8.290 -0.103 0.043 0.531 21 K N -0.217 120.027 120.400 -0.260 0.000 2.062 21 K HA -0.070 4.134 4.320 -0.194 0.000 0.205 21 K C 0.782 177.276 176.600 -0.178 0.000 1.051 21 K CA 2.116 58.235 56.287 -0.280 0.000 0.941 21 K CB 0.575 32.730 32.500 -0.575 0.000 0.719 21 K HN -0.344 7.540 8.250 -0.348 0.157 0.440 22 E N -5.448 114.653 120.200 -0.164 0.000 2.603 22 E HA 0.120 4.423 4.350 -0.078 0.000 0.218 22 E C 0.576 177.131 176.600 -0.075 0.000 0.878 22 E CA -0.409 55.933 56.400 -0.095 0.000 1.348 22 E CB 2.615 32.268 29.700 -0.078 0.000 1.318 22 E HN -0.396 7.983 8.360 -0.202 -0.140 0.673 23 G N 1.762 110.510 108.800 -0.086 0.000 3.086 23 G HA2 0.058 3.985 3.960 -0.056 0.000 0.159 23 G HA3 0.058 4.076 3.960 -0.071 -0.101 0.159 23 G C -0.756 174.103 174.900 -0.068 0.000 1.654 23 G CA -0.493 44.565 45.100 -0.069 0.000 1.078 23 G HN -0.230 8.197 8.290 -0.115 -0.206 0.558 24 D N -0.354 119.997 120.400 -0.081 0.000 2.332 24 D HA 0.260 4.857 4.640 -0.071 0.000 0.252 24 D C 1.197 177.459 176.300 -0.063 0.000 1.050 24 D CA -0.784 53.160 54.000 -0.094 0.000 0.970 24 D CB 2.125 42.824 40.800 -0.168 0.000 1.141 24 D HN -0.045 8.273 8.370 -0.086 0.000 0.485 25 K N -0.743 119.646 120.400 -0.017 0.000 2.113 25 K HA -0.279 4.093 4.320 0.088 0.000 0.208 25 K C -0.197 176.563 176.600 0.265 0.000 1.047 25 K CA 2.444 58.807 56.287 0.126 0.000 0.928 25 K CB 0.079 32.718 32.500 0.231 0.000 0.716 25 K HN 0.432 8.663 8.250 -0.032 0.000 0.446 26 Y N -9.351 111.027 120.300 0.130 0.000 2.712 26 Y HA 0.131 4.878 4.550 0.329 0.000 0.287 26 Y C -1.949 174.104 175.900 0.254 0.000 0.944 26 Y CA -2.636 55.633 58.100 0.282 0.000 1.122 26 Y CB -1.111 37.561 38.460 0.353 0.000 1.182 26 Y HN -0.712 7.355 8.280 -0.339 0.009 0.632 27 K N 0.872 121.248 120.400 -0.039 0.000 2.498 27 K HA 0.295 4.685 4.320 0.118 0.000 0.254 27 K C -1.983 174.596 176.600 -0.037 0.000 0.933 27 K CA -1.246 55.027 56.287 -0.022 0.000 0.806 27 K CB 3.594 36.013 32.500 -0.135 0.000 1.301 27 K HN -0.776 7.442 8.250 -0.054 0.000 0.432 28 L N 3.124 124.341 121.223 -0.011 0.000 2.360 28 L HA 0.672 5.186 4.340 -0.108 -0.238 0.271 28 L C 0.270 177.129 176.870 -0.019 0.000 1.057 28 L CA -1.752 53.051 54.840 -0.060 0.000 0.803 28 L CB 1.870 43.884 42.059 -0.075 0.000 1.207 28 L HN -0.144 8.122 8.230 0.060 0.000 0.445 29 S N -0.773 114.915 115.700 -0.019 0.000 2.634 29 S HA 0.396 4.868 4.470 0.003 0.000 0.296 29 S C 0.309 174.918 174.600 0.015 0.000 1.104 29 S CA -1.577 56.622 58.200 -0.002 0.000 0.920 29 S CB 3.162 66.355 63.200 -0.011 0.000 1.111 29 S HN -0.078 8.213 8.310 -0.031 0.000 0.493 30 K N 3.741 124.153 120.400 0.020 0.000 2.089 30 K HA -0.535 3.809 4.320 0.039 0.000 0.210 30 K C 1.544 178.162 176.600 0.029 0.000 1.048 30 K CA 4.762 61.066 56.287 0.028 0.000 0.926 30 K CB -0.101 32.411 32.500 0.022 0.000 0.714 30 K HN 0.354 8.613 8.250 0.015 0.000 0.448 31 K N -3.176 117.239 120.400 0.024 0.000 2.155 31 K HA -0.215 4.124 4.320 0.031 0.000 0.203 31 K C 2.316 178.949 176.600 0.055 0.000 1.052 31 K CA 3.031 59.338 56.287 0.032 0.000 0.948 31 K CB -0.420 32.096 32.500 0.025 0.000 0.728 31 K HN 0.147 8.400 8.250 0.017 0.007 0.448 32 E N -0.115 120.114 120.200 0.048 0.000 2.112 32 E HA -0.275 4.211 4.350 0.226 0.000 0.190 32 E C 2.032 178.651 176.600 0.031 0.000 0.979 32 E CA 2.590 59.045 56.400 0.090 0.000 0.814 32 E CB 0.112 29.822 29.700 0.017 0.000 0.762 32 E HN -0.552 7.714 8.360 0.024 0.109 0.460 33 L N 0.557 121.791 121.223 0.018 0.000 1.989 33 L HA -0.382 3.972 4.340 0.023 0.000 0.211 33 L C 1.055 177.965 176.870 0.067 0.000 1.071 33 L CA 3.814 58.687 54.840 0.055 0.000 0.749 33 L CB 0.063 42.188 42.059 0.111 0.000 0.890 33 L HN 0.262 8.506 8.230 0.023 0.000 0.431 34 K N -3.948 116.480 120.400 0.045 0.000 2.211 34 K HA -0.362 3.988 4.320 0.051 0.000 0.203 34 K C 2.067 178.662 176.600 -0.009 0.000 1.050 34 K CA 2.976 59.282 56.287 0.032 0.000 0.945 34 K CB -0.801 31.715 32.500 0.026 0.000 0.732 34 K HN -0.643 7.633 8.250 0.043 0.000 0.451 35 D N 0.686 121.057 120.400 -0.049 0.000 2.162 35 D HA -0.121 4.462 4.640 -0.094 0.000 0.203 35 D C 1.695 177.819 176.300 -0.292 0.000 0.967 35 D CA 2.235 56.144 54.000 -0.151 0.000 0.840 35 D CB 0.159 40.873 40.800 -0.143 0.000 0.972 35 D HN -0.830 7.507 8.370 -0.019 0.021 0.482 36 L N -0.488 120.555 121.223 -0.301 0.000 2.093 36 L HA -0.293 3.786 4.340 -0.436 0.000 0.208 36 L C 1.586 178.421 176.870 -0.058 0.000 1.085 36 L CA 2.711 57.389 54.840 -0.270 0.000 0.755 36 L CB -0.090 41.838 42.059 -0.218 0.000 0.904 36 L HN -0.498 7.606 8.230 -0.211 0.000 0.435 37 L N -4.148 117.094 121.223 0.033 0.000 2.162 37 L HA -0.325 4.095 4.340 0.135 0.000 0.205 37 L C 2.081 178.986 176.870 0.058 0.000 1.086 37 L CA 2.379 57.278 54.840 0.097 0.000 0.778 37 L CB -0.050 42.085 42.059 0.127 0.000 0.928 37 L HN -0.800 7.429 8.230 0.025 0.016 0.446 38 Q N -4.463 115.348 119.800 0.019 0.000 2.364 38 Q HA -0.222 4.139 4.340 0.035 0.000 0.207 38 Q C 1.533 177.539 176.000 0.009 0.000 0.970 38 Q CA 1.946 57.759 55.803 0.017 0.000 0.888 38 Q CB -0.740 27.998 28.738 -0.001 0.000 0.951 38 Q HN -0.567 7.703 8.270 -0.000 0.000 0.469 39 T N 1.333 115.874 114.554 -0.020 0.000 2.590 39 T HA -0.206 4.132 4.350 -0.019 0.000 0.257 39 T C 0.835 175.549 174.700 0.024 0.000 1.080 39 T CA 3.152 65.237 62.100 -0.024 0.000 1.180 39 T CB 0.073 68.889 68.868 -0.087 0.000 0.865 39 T HN -0.500 7.564 8.240 -0.044 0.149 0.403 40 E N -0.342 119.883 120.200 0.041 0.000 2.330 40 E HA 0.103 4.496 4.350 0.072 0.000 0.200 40 E C 0.915 177.591 176.600 0.126 0.000 0.922 40 E CA 0.444 56.887 56.400 0.071 0.000 0.935 40 E CB 1.226 30.956 29.700 0.050 0.000 0.917 40 E HN -0.393 7.985 8.360 0.029 0.000 0.491 41 L N 1.405 122.713 121.223 0.142 0.000 2.536 41 L HA 0.143 4.661 4.340 0.298 0.000 0.242 41 L C -1.597 175.468 176.870 0.326 0.000 1.280 41 L CA -1.119 53.871 54.840 0.250 0.000 1.221 41 L CB -1.317 40.840 42.059 0.164 0.000 1.449 41 L HN -0.509 7.788 8.230 0.113 0.000 0.405 42 S N 0.217 116.102 115.700 0.309 0.000 2.565 42 S HA 0.138 4.661 4.470 0.089 0.000 0.274 42 S C 0.444 175.032 174.600 -0.019 0.000 1.309 42 S CA 0.002 58.282 58.200 0.133 0.000 1.043 42 S CB 1.207 64.454 63.200 0.079 0.000 0.939 42 S HN -0.386 8.058 8.310 0.328 0.063 0.504 43 S N 0.474 116.099 115.700 -0.125 0.000 2.829 43 S HA -0.347 3.996 4.470 -0.211 0.000 0.267 43 S C -0.926 173.386 174.600 -0.480 0.000 1.293 43 S CA 1.980 59.981 58.200 -0.332 0.000 1.375 43 S CB -1.118 61.794 63.200 -0.479 0.000 1.700 43 S HN 0.579 8.858 8.310 -0.053 0.000 0.668 44 F N -1.390 118.572 119.950 0.021 0.000 2.387 44 F HA 0.032 4.579 4.527 0.034 0.000 0.278 44 F C 0.034 175.842 175.800 0.013 0.000 1.010 44 F CA 2.027 60.043 58.000 0.027 0.000 1.236 44 F CB 0.979 40.000 39.000 0.036 0.000 1.137 44 F HN -0.972 7.242 8.300 0.068 0.127 0.604 45 L N -1.149 120.206 121.223 0.220 0.000 2.317 45 L HA 0.094 4.479 4.340 0.074 0.000 0.281 45 L C -1.430 175.476 176.870 0.061 0.000 1.024 45 L CA -0.882 54.020 54.840 0.102 0.000 0.810 45 L CB 0.889 42.998 42.059 0.083 0.000 1.240 45 L HN -0.686 7.720 8.230 0.294 0.000 0.427 46 D N 2.363 122.779 120.400 0.027 0.000 2.340 46 D HA 0.284 4.932 4.640 0.013 0.000 0.240 46 D C -1.081 175.226 176.300 0.011 0.000 1.001 46 D CA -0.623 53.383 54.000 0.010 0.000 0.888 46 D CB 2.656 43.450 40.800 -0.010 0.000 1.310 46 D HN 0.078 8.460 8.370 0.019 0.000 0.474 47 V N -6.767 113.153 119.914 0.010 0.000 3.041 47 V HA 0.233 4.363 4.120 0.008 -0.006 0.243 47 V C -0.036 176.062 176.094 0.006 0.000 1.684 47 V CA 0.613 62.920 62.300 0.012 0.000 1.063 47 V CB 1.992 33.829 31.823 0.024 0.000 0.978 47 V HN -0.100 8.041 8.190 0.007 0.053 0.413 48 Q N 1.270 121.073 119.800 0.005 0.000 2.008 48 Q HA -0.147 4.195 4.340 0.003 0.000 0.196 48 Q C 0.735 176.733 176.000 -0.004 0.000 0.973 48 Q CA 2.534 58.337 55.803 0.001 0.000 0.826 48 Q CB -0.557 28.181 28.738 0.001 0.000 0.894 48 Q HN 0.276 8.550 8.270 0.006 0.000 0.439 49 K N -2.050 118.346 120.400 -0.008 0.000 2.155 49 K HA -0.069 4.244 4.320 -0.011 0.000 0.203 49 K C -0.393 176.199 176.600 -0.014 0.000 1.052 49 K CA 1.083 57.362 56.287 -0.013 0.000 0.948 49 K CB -0.169 32.320 32.500 -0.018 0.000 0.728 49 K HN -0.062 8.183 8.250 -0.008 0.000 0.448 50 D N -1.701 118.691 120.400 -0.013 0.000 2.479 50 D HA 0.124 4.753 4.640 -0.017 0.000 0.218 50 D C -0.874 175.420 176.300 -0.009 0.000 1.131 50 D CA -1.666 52.325 54.000 -0.015 0.000 0.916 50 D CB -1.328 39.460 40.800 -0.019 0.000 1.022 50 D HN -0.266 8.081 8.370 -0.012 0.015 0.515 51 A N 3.185 126.000 122.820 -0.008 0.000 1.930 51 A HA -0.296 4.023 4.320 -0.002 0.000 0.217 51 A C 0.479 178.060 177.584 -0.005 0.000 1.175 51 A CA 2.930 54.965 52.037 -0.005 0.000 0.627 51 A CB 0.370 19.367 19.000 -0.005 0.000 0.815 51 A HN -0.247 7.897 8.150 -0.010 0.000 0.443 52 D N -0.947 119.447 120.400 -0.009 0.000 2.144 52 D HA -0.315 4.320 4.640 -0.007 0.000 0.199 52 D C 1.741 178.036 176.300 -0.008 0.000 0.984 52 D CA 3.201 57.196 54.000 -0.009 0.000 0.834 52 D CB -0.837 39.955 40.800 -0.013 0.000 0.955 52 D HN 0.245 8.609 8.370 -0.011 0.000 0.465 53 A N -1.248 121.566 122.820 -0.010 0.000 1.933 53 A HA -0.167 4.146 4.320 -0.011 0.000 0.218 53 A C 2.319 179.902 177.584 -0.002 0.000 1.175 53 A CA 2.787 54.819 52.037 -0.009 0.000 0.628 53 A CB -0.600 18.393 19.000 -0.011 0.000 0.814 53 A HN 0.288 8.421 8.150 -0.012 0.010 0.444 54 V N -1.085 118.831 119.914 0.002 0.000 2.255 54 V HA -0.578 3.550 4.120 0.014 0.000 0.243 54 V C 1.882 177.982 176.094 0.010 0.000 1.038 54 V CA 4.499 66.805 62.300 0.010 0.000 1.008 54 V CB -0.039 31.791 31.823 0.011 0.000 0.645 54 V HN -0.820 7.253 8.190 -0.000 0.117 0.449 55 D N -1.091 119.312 120.400 0.006 0.000 2.117 55 D HA -0.235 4.410 4.640 0.008 0.000 0.198 55 D C 2.654 178.956 176.300 0.004 0.000 0.982 55 D CA 3.440 57.443 54.000 0.006 0.000 0.828 55 D CB -0.487 40.314 40.800 0.003 0.000 0.967 55 D HN -0.587 7.785 8.370 0.003 0.000 0.464 56 K N -0.467 119.933 120.400 0.001 0.000 2.062 56 K HA -0.188 4.132 4.320 -0.001 0.000 0.205 56 K C 2.442 179.042 176.600 0.001 0.000 1.051 56 K CA 2.863 59.149 56.287 -0.001 0.000 0.941 56 K CB 0.111 32.608 32.500 -0.005 0.000 0.719 56 K HN -0.551 7.698 8.250 -0.001 0.000 0.440 57 I N -0.425 120.146 120.570 0.002 0.000 2.296 57 I HA -0.356 3.814 4.170 -0.001 0.000 0.242 57 I C 1.847 177.971 176.117 0.011 0.000 1.087 57 I CA 3.548 64.849 61.300 0.002 0.000 1.393 57 I CB 0.303 38.303 38.000 -0.001 0.000 1.093 57 I HN -0.303 7.908 8.210 0.001 0.000 0.421 58 M N -1.037 118.574 119.600 0.018 0.000 2.117 58 M HA -0.349 4.156 4.480 0.040 0.000 0.262 58 M C 2.058 178.371 176.300 0.023 0.000 1.065 58 M CA 2.311 57.629 55.300 0.030 0.000 1.114 58 M CB -1.136 31.485 32.600 0.034 0.000 1.361 58 M HN -0.193 8.106 8.290 0.016 0.000 0.408 59 K N -2.713 117.696 120.400 0.015 0.000 2.097 59 K HA -0.288 4.040 4.320 0.013 0.000 0.205 59 K C 1.322 177.927 176.600 0.009 0.000 1.050 59 K CA 2.901 59.195 56.287 0.011 0.000 0.938 59 K CB -0.031 32.473 32.500 0.008 0.000 0.718 59 K HN -0.629 7.629 8.250 0.013 0.000 0.442 60 E N -3.602 116.602 120.200 0.007 0.000 2.385 60 E HA -0.087 4.265 4.350 0.004 0.000 0.194 60 E C 1.762 178.365 176.600 0.005 0.000 1.013 60 E CA 1.300 57.703 56.400 0.004 0.000 0.866 60 E CB 0.371 30.072 29.700 0.001 0.000 0.832 60 E HN -0.754 7.610 8.360 0.007 0.000 0.500 61 L N -0.740 120.489 121.223 0.010 0.000 2.313 61 L HA -0.113 4.229 4.340 0.004 0.000 0.214 61 L C 0.492 177.371 176.870 0.015 0.000 1.119 61 L CA 1.915 56.762 54.840 0.012 0.000 0.809 61 L CB 0.379 42.449 42.059 0.019 0.000 0.933 61 L HN 0.218 8.217 8.230 0.012 0.238 0.449 62 D N 0.961 121.371 120.400 0.018 0.000 2.870 62 D HA 0.057 4.858 4.640 0.016 -0.152 0.241 62 D C -0.122 176.182 176.300 0.007 0.000 1.234 62 D CA 0.005 54.014 54.000 0.015 0.000 0.844 62 D CB -2.169 38.642 40.800 0.019 0.000 1.051 62 D HN -0.368 7.983 8.370 0.018 0.029 0.469 63 E N 0.514 120.717 120.200 0.004 0.000 2.370 63 E HA -0.385 3.993 4.350 0.001 -0.027 0.205 63 E C 0.410 177.010 176.600 0.000 0.000 1.037 63 E CA 2.789 59.190 56.400 0.001 0.000 0.845 63 E CB -0.289 29.410 29.700 -0.003 0.000 0.753 63 E HN -0.035 8.127 8.360 0.005 0.201 0.507 64 N N -3.997 114.703 118.700 0.000 0.000 2.398 64 N HA -0.024 4.717 4.740 0.000 0.000 0.188 64 N C -0.013 175.499 175.510 0.003 0.000 1.122 64 N CA -0.102 52.948 53.050 0.001 0.000 0.866 64 N CB 0.511 38.997 38.487 -0.001 0.000 0.970 64 N HN -0.305 7.996 8.380 0.000 0.079 0.462 65 G N 0.239 109.042 108.800 0.004 0.000 2.171 65 G HA2 -0.425 3.538 3.960 0.005 0.000 0.238 65 G HA3 -0.425 3.537 3.960 0.004 0.000 0.238 65 G C -1.501 173.402 174.900 0.006 0.000 1.039 65 G CA 0.130 45.233 45.100 0.005 0.000 0.759 65 G HN 0.573 8.651 8.290 0.004 0.214 0.501 66 D N 0.611 121.015 120.400 0.007 0.000 2.392 66 D HA 0.146 4.789 4.640 0.006 0.000 0.228 66 D C 0.116 176.423 176.300 0.011 0.000 1.074 66 D CA -1.558 52.447 54.000 0.008 0.000 0.838 66 D CB 1.007 41.813 40.800 0.010 0.000 1.067 66 D HN -0.886 7.489 8.370 0.008 0.000 0.511 67 G N 3.372 112.177 108.800 0.008 0.000 2.740 67 G HA2 -0.229 3.739 3.960 0.013 0.000 0.208 67 G HA3 -0.229 3.735 3.960 0.007 0.000 0.208 67 G C -1.321 173.587 174.900 0.013 0.000 1.148 67 G CA 0.701 45.807 45.100 0.010 0.000 0.795 67 G HN 0.321 8.614 8.290 0.005 0.000 0.526 68 E N -2.332 117.876 120.200 0.014 0.000 2.238 68 E HA 0.361 4.811 4.350 0.017 -0.089 0.267 68 E C -1.405 175.217 176.600 0.036 0.000 0.887 68 E CA -1.575 54.835 56.400 0.018 0.000 0.769 68 E CB 3.758 33.460 29.700 0.004 0.000 1.187 68 E HN -1.024 7.476 8.360 0.013 -0.133 0.416 69 V N 4.491 124.440 119.914 0.058 0.000 2.472 69 V HA 0.121 4.599 4.120 0.069 -0.317 0.290 69 V C -0.703 175.466 176.094 0.126 0.000 1.037 69 V CA -0.981 61.374 62.300 0.093 0.000 0.908 69 V CB 1.998 33.906 31.823 0.141 0.000 0.985 69 V HN 0.065 8.177 8.190 0.051 0.109 0.454 70 D N 5.803 126.254 120.400 0.084 0.000 2.348 70 D HA 0.216 4.973 4.640 0.194 0.000 0.249 70 D C 1.411 177.768 176.300 0.095 0.000 1.110 70 D CA -0.594 53.443 54.000 0.063 0.000 0.967 70 D CB 1.731 42.435 40.800 -0.159 0.000 1.139 70 D HN -0.500 8.094 8.370 0.040 -0.201 0.466 71 F N 0.659 120.740 119.950 0.218 0.000 2.161 71 F HA -0.405 4.210 4.527 0.147 0.000 0.300 71 F C 1.449 177.272 175.800 0.040 0.000 1.089 71 F CA 3.568 61.539 58.000 -0.049 0.000 1.282 71 F CB -0.405 38.192 39.000 -0.672 0.000 1.010 71 F HN 0.507 9.039 8.300 0.385 0.000 0.485 72 Q N 0.139 119.269 119.800 -1.116 0.000 2.084 72 Q HA -0.339 3.918 4.340 -0.137 0.000 0.202 72 Q C 2.141 178.049 176.000 -0.153 0.000 0.978 72 Q CA 3.728 59.230 55.803 -0.502 0.000 0.844 72 Q CB -0.730 27.605 28.738 -0.672 0.000 0.898 72 Q HN 0.322 7.101 8.270 -2.473 0.007 0.426 73 E N -1.009 119.116 120.200 -0.125 0.000 2.072 73 E HA -0.315 4.015 4.350 -0.033 0.000 0.191 73 E C 2.232 178.884 176.600 0.087 0.000 0.985 73 E CA 2.520 58.915 56.400 -0.009 0.000 0.801 73 E CB -0.408 29.296 29.700 0.006 0.000 0.750 73 E HN -0.498 7.729 8.360 -0.222 0.000 0.452 74 F N 0.855 120.825 119.950 0.033 0.000 2.171 74 F HA -0.306 4.268 4.527 0.078 0.000 0.300 74 F C 1.525 177.377 175.800 0.086 0.000 1.090 74 F CA 3.313 61.373 58.000 0.100 0.000 1.293 74 F CB 0.521 39.663 39.000 0.236 0.000 1.013 74 F HN -0.486 7.999 8.300 0.310 0.000 0.486 75 V N -0.851 119.210 119.914 0.245 0.000 2.427 75 V HA -0.497 3.678 4.120 0.092 0.000 0.248 75 V C 1.693 177.774 176.094 -0.022 0.000 1.051 75 V CA 3.907 66.275 62.300 0.114 0.000 1.048 75 V CB -0.104 31.826 31.823 0.178 0.000 0.666 75 V HN -0.446 7.944 8.190 0.334 0.000 0.456 76 V N 0.468 120.373 119.914 -0.015 0.000 2.244 76 V HA -0.498 3.612 4.120 -0.016 0.000 0.244 76 V C 1.946 178.003 176.094 -0.061 0.000 1.042 76 V CA 4.339 66.621 62.300 -0.029 0.000 1.006 76 V CB 0.129 31.941 31.823 -0.018 0.000 0.641 76 V HN -0.911 7.287 8.190 0.013 0.000 0.446 77 L N -1.780 119.394 121.223 -0.082 0.000 2.072 77 L HA -0.243 4.063 4.340 -0.056 0.000 0.205 77 L C 1.736 178.521 176.870 -0.140 0.000 1.079 77 L CA 3.253 58.040 54.840 -0.088 0.000 0.752 77 L CB 0.032 42.048 42.059 -0.071 0.000 0.906 77 L HN -0.850 7.338 8.230 -0.070 0.000 0.436 78 V N -1.605 118.146 119.914 -0.271 0.000 2.427 78 V HA -0.435 3.540 4.120 -0.241 0.000 0.248 78 V C 1.818 177.796 176.094 -0.194 0.000 1.051 78 V CA 3.065 65.162 62.300 -0.338 0.000 1.048 78 V CB -1.079 30.253 31.823 -0.818 0.000 0.666 78 V HN -0.556 7.434 8.190 -0.333 0.000 0.456 79 A N -1.441 121.284 122.820 -0.158 0.000 2.066 79 A HA -0.181 4.103 4.320 -0.061 0.000 0.218 79 A C 1.324 178.888 177.584 -0.033 0.000 1.157 79 A CA 2.409 54.404 52.037 -0.069 0.000 0.670 79 A CB -0.910 18.067 19.000 -0.039 0.000 0.804 79 A HN -0.575 7.463 8.150 -0.188 0.000 0.453 80 A N -0.221 122.578 122.820 -0.036 0.000 1.845 80 A HA -0.280 4.044 4.320 0.006 0.000 0.215 80 A C 1.875 179.471 177.584 0.020 0.000 1.195 80 A CA 2.967 55.002 52.037 -0.003 0.000 0.616 80 A CB -0.883 18.112 19.000 -0.007 0.000 0.832 80 A HN -0.564 7.406 8.150 -0.062 0.142 0.443 81 L N -3.549 117.680 121.223 0.010 0.000 2.191 81 L HA -0.355 4.022 4.340 0.062 0.000 0.212 81 L C 2.821 179.736 176.870 0.075 0.000 1.103 81 L CA 2.696 57.561 54.840 0.041 0.000 0.769 81 L CB -0.533 41.536 42.059 0.017 0.000 0.908 81 L HN -0.572 7.646 8.230 -0.019 0.000 0.438 82 T N 1.980 116.563 114.554 0.047 0.000 2.643 82 T HA -0.334 4.086 4.350 0.116 0.000 0.264 82 T C 2.105 176.859 174.700 0.090 0.000 1.045 82 T CA 4.755 66.895 62.100 0.066 0.000 1.155 82 T CB -0.172 68.696 68.868 0.001 0.000 0.863 82 T HN -0.515 7.591 8.240 0.009 0.140 0.420 83 V N 0.585 120.536 119.914 0.062 0.000 2.591 83 V HA -0.184 3.978 4.120 0.071 0.000 0.249 83 V C 2.028 178.182 176.094 0.100 0.000 1.053 83 V CA 2.057 64.398 62.300 0.068 0.000 1.068 83 V CB -1.475 30.369 31.823 0.035 0.000 0.689 83 V HN -0.602 7.611 8.190 0.039 0.000 0.462 84 A N 0.372 123.260 122.820 0.114 0.000 1.858 84 A HA -0.234 4.162 4.320 0.125 0.000 0.216 84 A C 1.987 179.753 177.584 0.303 0.000 1.190 84 A CA 3.392 55.534 52.037 0.174 0.000 0.617 84 A CB -0.757 18.348 19.000 0.175 0.000 0.827 84 A HN 0.119 8.325 8.150 0.093 0.000 0.443 85 C N -2.472 116.988 119.300 0.267 0.000 2.429 85 C HA -0.454 4.217 4.460 0.350 0.000 0.277 85 C C 2.060 177.247 174.990 0.329 0.000 1.262 85 C CA 5.438 64.633 59.018 0.294 0.000 1.733 85 C CB -0.616 27.235 27.740 0.184 0.000 2.010 85 C HN -0.344 7.896 8.230 0.195 0.107 0.483 86 N N -0.759 118.113 118.700 0.286 0.000 2.120 86 N HA -0.380 4.588 4.740 0.381 0.000 0.188 86 N C 0.897 176.575 175.510 0.279 0.000 1.024 86 N CA 3.028 56.264 53.050 0.309 0.000 0.852 86 N CB -0.360 38.273 38.487 0.243 0.000 1.003 86 N HN -0.592 7.929 8.380 0.248 0.007 0.424 87 N N -1.652 117.150 118.700 0.169 0.000 2.120 87 N HA -0.203 4.553 4.740 0.027 0.000 0.188 87 N C 0.948 176.478 175.510 0.033 0.000 1.024 87 N CA 2.303 55.370 53.050 0.028 0.000 0.852 87 N CB -0.057 38.356 38.487 -0.123 0.000 1.003 87 N HN -0.631 7.756 8.380 0.163 0.091 0.424 88 F N -3.196 116.832 119.950 0.131 0.000 2.126 88 F HA -0.288 4.290 4.527 0.085 0.000 0.299 88 F C 0.789 176.718 175.800 0.215 0.000 1.096 88 F CA 2.796 60.864 58.000 0.114 0.000 1.255 88 F CB 0.624 39.656 39.000 0.053 0.000 0.997 88 F HN -0.908 7.588 8.300 0.326 0.000 0.479 89 F N -2.453 117.639 119.950 0.237 0.000 1.422 89 F HA -0.527 4.116 4.527 0.193 0.000 0.095 89 F C 0.520 176.450 175.800 0.216 0.000 0.130 89 F CA 0.875 58.997 58.000 0.202 0.000 0.341 89 F CB -0.232 38.873 39.000 0.176 0.000 1.150 89 F HN -0.773 7.724 8.300 0.471 0.086 0.649 90 W N 1.880 122.836 121.300 -0.573 0.000 2.525 90 W HA -0.283 4.230 4.660 -0.245 0.000 0.259 90 W C 0.923 177.471 176.519 0.050 0.000 1.253 90 W CA 2.551 59.727 57.345 -0.281 0.000 1.262 90 W CB 0.025 29.236 29.460 -0.415 0.000 1.122 90 W HN 0.237 7.366 8.180 -1.752 0.000 0.607 91 E N 1.050 121.458 120.200 0.346 0.000 2.273 91 E HA -0.435 4.017 4.350 0.169 0.000 0.198 91 E C 0.839 177.356 176.600 -0.137 0.000 1.002 91 E CA 2.519 59.005 56.400 0.143 0.000 0.828 91 E CB -0.779 29.068 29.700 0.246 0.000 0.747 91 E HN 0.086 8.790 8.360 0.663 0.053 0.491 92 N N -2.148 116.487 118.700 -0.108 0.000 2.461 92 N HA -0.073 4.640 4.740 -0.046 0.000 0.188 92 N C 0.002 175.315 175.510 -0.328 0.000 1.134 92 N CA -0.091 52.894 53.050 -0.107 0.000 0.878 92 N CB 0.492 39.013 38.487 0.056 0.000 0.972 92 N HN -0.594 7.737 8.380 -0.011 0.042 0.456 93 S N 0.000 115.282 115.700 -0.696 0.000 2.498 93 S HA 0.000 4.158 4.470 -0.520 0.000 0.327 93 S CA 0.000 57.710 58.200 -0.816 0.000 1.107 93 S CB 0.000 62.135 63.200 -1.774 0.000 0.593 93 S HN 0.000 7.564 8.310 -0.876 0.221 0.517