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 2jpt_1_B DATA FIRST_RESID 1 DATA SEQUENCE GSELETAMET LINVFHAHSG KEGDKYKLSK KELKELLQTE LSGFLDAQKD DATA SEQUENCE ADAVDKVMKE LDEDGDGEVD FQEYVVLVAA 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 3.953 3.960 -0.011 0.000 0.244 1 G C 0.000 174.894 174.900 -0.010 0.000 0.946 1 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 2 S N -2.222 113.472 115.700 -0.010 0.000 3.521 2 S HA -0.379 4.193 4.470 -0.009 -0.107 0.328 2 S C 0.672 175.266 174.600 -0.009 0.000 1.165 2 S CA 0.655 58.850 58.200 -0.009 0.000 0.941 2 S CB -1.004 62.191 63.200 -0.007 0.000 0.951 2 S HN 0.182 8.486 8.310 -0.010 0.000 0.539 3 E N 0.509 120.703 120.200 -0.011 0.000 2.208 3 E HA -0.189 4.155 4.350 -0.010 0.000 0.193 3 E C 1.707 178.300 176.600 -0.012 0.000 0.988 3 E CA 1.903 58.296 56.400 -0.011 0.000 0.828 3 E CB -0.209 29.483 29.700 -0.014 0.000 0.763 3 E HN 0.442 8.763 8.360 -0.012 0.033 0.478 4 L N -0.554 120.661 121.223 -0.012 0.000 2.044 4 L HA -0.092 4.238 4.340 -0.016 0.000 0.205 4 L C 1.812 178.677 176.870 -0.008 0.000 1.075 4 L CA 2.970 57.802 54.840 -0.013 0.000 0.747 4 L CB -1.736 40.314 42.059 -0.015 0.000 0.903 4 L HN -0.166 8.028 8.230 -0.012 0.029 0.435 5 E N -1.561 118.635 120.200 -0.006 0.000 2.171 5 E HA -0.320 4.030 4.350 -0.000 0.000 0.197 5 E C 2.564 179.165 176.600 0.001 0.000 0.997 5 E CA 2.834 59.233 56.400 -0.002 0.000 0.810 5 E CB -0.603 29.096 29.700 -0.002 0.000 0.738 5 E HN 0.355 8.710 8.360 -0.007 0.000 0.467 6 T N 1.010 115.563 114.554 -0.001 0.000 2.777 6 T HA -0.249 4.102 4.350 0.002 0.000 0.266 6 T C 1.533 176.236 174.700 0.005 0.000 1.040 6 T CA 3.936 66.036 62.100 0.000 0.000 1.141 6 T CB -0.430 68.436 68.868 -0.004 0.000 0.868 6 T HN -0.647 7.565 8.240 -0.004 0.025 0.444 7 A N 1.732 124.552 122.820 -0.000 0.000 1.968 7 A HA -0.143 4.179 4.320 0.004 0.000 0.217 7 A C 1.891 179.484 177.584 0.015 0.000 1.169 7 A CA 2.537 54.574 52.037 0.001 0.000 0.638 7 A CB -0.968 18.023 19.000 -0.015 0.000 0.812 7 A HN -0.667 7.394 8.150 -0.005 0.086 0.446 8 M N -1.368 118.239 119.600 0.012 0.000 2.106 8 M HA -0.547 3.944 4.480 0.018 0.000 0.259 8 M C 2.516 178.847 176.300 0.051 0.000 1.068 8 M CA 4.491 59.805 55.300 0.023 0.000 1.100 8 M CB -0.127 32.481 32.600 0.014 0.000 1.351 8 M HN 0.530 8.619 8.290 0.004 0.203 0.404 9 E N -2.245 117.981 120.200 0.044 0.000 2.107 9 E HA -0.275 4.114 4.350 0.065 0.000 0.191 9 E C 2.427 179.077 176.600 0.082 0.000 0.982 9 E CA 2.869 59.303 56.400 0.056 0.000 0.809 9 E CB -0.145 29.573 29.700 0.029 0.000 0.756 9 E HN -0.609 7.763 8.360 0.029 0.005 0.459 10 T N 3.542 118.139 114.554 0.071 0.000 2.665 10 T HA -0.344 4.054 4.350 0.081 0.000 0.268 10 T C 1.985 176.783 174.700 0.164 0.000 1.035 10 T CA 4.986 67.140 62.100 0.089 0.000 1.151 10 T CB -0.514 68.387 68.868 0.054 0.000 0.862 10 T HN -0.586 7.596 8.240 0.049 0.087 0.438 11 L N -0.107 121.224 121.223 0.179 0.000 2.093 11 L HA -0.132 4.466 4.340 0.430 0.000 0.208 11 L C 2.548 179.658 176.870 0.400 0.000 1.085 11 L CA 2.807 57.836 54.840 0.315 0.000 0.755 11 L CB -0.373 41.815 42.059 0.215 0.000 0.904 11 L HN -0.407 7.895 8.230 0.119 0.000 0.435 12 I N -0.352 120.395 120.570 0.296 0.000 2.286 12 I HA -0.549 3.923 4.170 0.503 0.000 0.245 12 I C 1.937 178.248 176.117 0.324 0.000 1.104 12 I CA 4.025 65.534 61.300 0.348 0.000 1.397 12 I CB -0.335 37.797 38.000 0.219 0.000 1.072 12 I HN -0.544 7.708 8.210 0.206 0.082 0.417 13 N N 0.601 119.427 118.700 0.211 0.000 2.039 13 N HA -0.301 4.507 4.740 0.113 0.000 0.193 13 N C 2.007 177.631 175.510 0.191 0.000 1.044 13 N CA 3.705 56.845 53.050 0.151 0.000 0.847 13 N CB -0.464 38.073 38.487 0.082 0.000 1.030 13 N HN 0.559 8.918 8.380 0.178 0.128 0.422 14 V N 0.082 120.127 119.914 0.218 0.000 2.324 14 V HA -0.457 3.744 4.120 0.135 0.000 0.250 14 V C 1.123 177.384 176.094 0.280 0.000 1.060 14 V CA 3.781 66.214 62.300 0.222 0.000 1.042 14 V CB 0.097 32.089 31.823 0.281 0.000 0.650 14 V HN -0.403 7.918 8.190 0.219 0.000 0.450 15 F N -0.633 119.443 119.950 0.211 0.000 2.163 15 F HA -0.277 4.341 4.527 0.150 0.000 0.297 15 F C 1.706 177.555 175.800 0.081 0.000 1.094 15 F CA 1.893 59.968 58.000 0.125 0.000 1.290 15 F CB -0.074 38.992 39.000 0.111 0.000 1.017 15 F HN -0.848 7.758 8.300 0.519 0.005 0.483 16 H N 1.866 120.819 119.070 -0.195 0.000 2.422 16 H HA -0.358 3.876 4.556 -0.537 0.000 0.298 16 H C 0.755 175.918 175.328 -0.274 0.000 1.098 16 H CA 2.781 58.643 56.048 -0.310 0.000 1.315 16 H CB 0.357 30.066 29.762 -0.088 0.000 1.382 16 H HN 0.277 8.540 8.280 0.281 0.186 0.523 17 A N -2.956 119.818 122.820 -0.077 0.000 1.940 17 A HA -0.266 4.023 4.320 -0.052 0.000 0.219 17 A C 1.065 178.461 177.584 -0.312 0.000 1.176 17 A CA 1.882 53.828 52.037 -0.152 0.000 0.631 17 A CB -0.571 18.332 19.000 -0.161 0.000 0.814 17 A HN -0.363 7.677 8.150 0.021 0.123 0.446 18 H N -1.024 117.867 119.070 -0.298 0.000 3.170 18 H HA -0.088 4.357 4.556 -0.185 0.000 0.308 18 H C 0.668 175.774 175.328 -0.371 0.000 1.006 18 H CA 1.921 57.791 56.048 -0.298 0.000 1.145 18 H CB 0.573 30.150 29.762 -0.307 0.000 1.647 18 H HN -0.363 7.642 8.280 -0.257 0.120 0.883 19 S N -1.211 114.288 115.700 -0.335 0.000 2.536 19 S HA 0.171 4.472 4.470 -0.281 0.000 0.298 19 S C -0.152 174.138 174.600 -0.517 0.000 1.083 19 S CA -0.925 57.069 58.200 -0.342 0.000 0.995 19 S CB 2.427 65.510 63.200 -0.196 0.000 1.058 19 S HN -0.157 7.901 8.310 -0.421 0.000 0.488 20 G N 1.163 109.726 108.800 -0.395 0.000 2.828 20 G HA2 0.029 3.737 3.960 -0.421 0.000 0.201 20 G HA3 0.029 3.762 3.960 -0.379 0.000 0.201 20 G C 0.450 175.267 174.900 -0.139 0.000 1.102 20 G CA 0.561 45.451 45.100 -0.349 0.000 0.815 20 G HN 0.366 8.476 8.290 -0.301 0.000 0.590 21 K N 1.603 121.940 120.400 -0.106 0.000 2.675 21 K HA 0.196 4.507 4.320 -0.013 0.000 0.213 21 K C -0.840 175.740 176.600 -0.032 0.000 1.074 21 K CA -1.159 55.103 56.287 -0.042 0.000 1.172 21 K CB -0.297 32.183 32.500 -0.034 0.000 0.927 21 K HN -0.246 7.924 8.250 -0.135 0.000 0.471 22 E N -1.087 119.089 120.200 -0.040 0.000 3.288 22 E HA -0.248 4.076 4.350 -0.044 0.000 0.237 22 E C 0.424 177.018 176.600 -0.010 0.000 0.958 22 E CA 0.093 56.477 56.400 -0.025 0.000 0.947 22 E CB -0.318 29.384 29.700 0.003 0.000 0.896 22 E HN -0.329 7.896 8.360 -0.066 0.096 0.566 23 G N 2.038 110.826 108.800 -0.020 0.000 2.517 23 G HA2 -0.307 3.647 3.960 -0.011 0.000 0.222 23 G HA3 -0.307 3.642 3.960 -0.019 0.000 0.222 23 G C -0.465 174.423 174.900 -0.020 0.000 1.109 23 G CA 0.560 45.650 45.100 -0.017 0.000 0.746 23 G HN 0.301 8.575 8.290 -0.027 0.000 0.576 24 D N -0.548 119.836 120.400 -0.028 0.000 2.256 24 D HA 0.107 4.717 4.640 -0.050 0.000 0.246 24 D C -1.058 175.202 176.300 -0.066 0.000 1.042 24 D CA -1.267 52.704 54.000 -0.047 0.000 0.841 24 D CB 1.732 42.502 40.800 -0.050 0.000 1.223 24 D HN -0.479 7.835 8.370 -0.025 0.041 0.470 25 K N 1.762 122.086 120.400 -0.127 0.000 2.611 25 K HA -0.268 3.951 4.320 -0.169 0.000 0.280 25 K C 0.140 176.567 176.600 -0.288 0.000 0.964 25 K CA 1.195 57.316 56.287 -0.277 0.000 1.029 25 K CB 0.035 32.258 32.500 -0.462 0.000 0.862 25 K HN 0.220 8.400 8.250 -0.117 0.000 0.501 26 Y N -1.860 118.454 120.300 0.023 0.000 2.846 26 Y HA -0.275 4.481 4.550 0.007 -0.201 0.352 26 Y C -0.566 175.323 175.900 -0.019 0.000 1.298 26 Y CA -0.003 58.097 58.100 -0.001 0.000 1.634 26 Y CB -1.139 37.315 38.460 -0.010 0.000 1.214 26 Y HN 0.379 8.514 8.280 -0.242 0.000 0.529 27 K N 3.572 123.978 120.400 0.010 0.000 2.535 27 K HA 0.308 4.638 4.320 0.017 0.000 0.250 27 K C -1.387 175.201 176.600 -0.021 0.000 0.948 27 K CA -0.966 55.311 56.287 -0.016 0.000 0.796 27 K CB 4.000 36.463 32.500 -0.062 0.000 1.216 27 K HN 0.102 8.364 8.250 0.021 0.000 0.432 28 L N 5.165 126.382 121.223 -0.010 0.000 2.406 28 L HA 0.407 4.712 4.340 -0.058 0.000 0.272 28 L C -0.989 175.876 176.870 -0.010 0.000 0.980 28 L CA -0.792 54.027 54.840 -0.034 0.000 0.831 28 L CB 3.445 45.469 42.059 -0.058 0.000 1.253 28 L HN 0.105 8.347 8.230 0.020 0.000 0.406 29 S N 3.052 118.743 115.700 -0.016 0.000 2.608 29 S HA 0.062 4.535 4.470 0.004 0.000 0.261 29 S C 1.126 175.733 174.600 0.010 0.000 1.314 29 S CA -0.587 57.612 58.200 -0.001 0.000 0.992 29 S CB 1.221 64.418 63.200 -0.005 0.000 0.935 29 S HN 0.354 8.646 8.310 -0.029 0.000 0.564 30 K N 1.787 122.198 120.400 0.018 0.000 2.044 30 K HA -0.460 3.882 4.320 0.037 0.000 0.210 30 K C 1.927 178.545 176.600 0.030 0.000 1.049 30 K CA 4.077 60.381 56.287 0.029 0.000 0.927 30 K CB -0.681 31.834 32.500 0.026 0.000 0.713 30 K HN -0.259 8.000 8.250 0.015 0.000 0.443 31 K N -0.536 119.877 120.400 0.022 0.000 2.032 31 K HA -0.317 4.022 4.320 0.031 0.000 0.209 31 K C 2.264 178.879 176.600 0.026 0.000 1.048 31 K CA 3.622 59.924 56.287 0.025 0.000 0.927 31 K CB -0.646 31.865 32.500 0.018 0.000 0.712 31 K HN -0.057 8.201 8.250 0.017 0.002 0.441 32 E N -0.466 119.736 120.200 0.005 0.000 2.048 32 E HA -0.365 3.975 4.350 -0.017 0.000 0.202 32 E C 2.458 179.061 176.600 0.006 0.000 1.021 32 E CA 2.926 59.313 56.400 -0.023 0.000 0.825 32 E CB -0.444 29.208 29.700 -0.080 0.000 0.756 32 E HN -0.786 7.573 8.360 -0.001 0.000 0.454 33 L N -0.336 120.904 121.223 0.027 0.000 1.989 33 L HA -0.420 3.975 4.340 0.092 0.000 0.211 33 L C 1.599 178.535 176.870 0.110 0.000 1.071 33 L CA 3.293 58.184 54.840 0.086 0.000 0.749 33 L CB -0.101 42.023 42.059 0.108 0.000 0.890 33 L HN -0.393 7.849 8.230 0.019 0.000 0.431 34 K N -0.985 119.464 120.400 0.083 0.000 2.032 34 K HA -0.484 3.890 4.320 0.088 0.000 0.209 34 K C 2.405 179.056 176.600 0.086 0.000 1.048 34 K CA 3.583 59.918 56.287 0.080 0.000 0.927 34 K CB -0.149 32.387 32.500 0.059 0.000 0.712 34 K HN 0.097 8.387 8.250 0.066 0.000 0.441 35 E N -1.176 119.071 120.200 0.077 0.000 2.150 35 E HA -0.241 4.280 4.350 0.077 -0.125 0.193 35 E C 2.618 179.287 176.600 0.115 0.000 0.985 35 E CA 2.171 58.621 56.400 0.084 0.000 0.814 35 E CB -0.396 29.347 29.700 0.072 0.000 0.752 35 E HN 0.507 8.778 8.360 0.065 0.127 0.466 36 L N 0.682 121.986 121.223 0.136 0.000 1.978 36 L HA -0.381 4.108 4.340 0.248 0.000 0.218 36 L C 2.275 179.256 176.870 0.184 0.000 1.075 36 L CA 3.373 58.331 54.840 0.197 0.000 0.767 36 L CB -0.065 42.118 42.059 0.208 0.000 0.890 36 L HN 0.363 8.441 8.230 0.111 0.218 0.434 37 L N -4.167 117.159 121.223 0.171 0.000 2.023 37 L HA -0.405 4.025 4.340 0.150 0.000 0.205 37 L C 2.151 179.093 176.870 0.119 0.000 1.073 37 L CA 3.688 58.615 54.840 0.145 0.000 0.745 37 L CB -1.003 41.138 42.059 0.135 0.000 0.900 37 L HN -0.761 7.572 8.230 0.171 0.000 0.435 38 Q N -1.047 118.819 119.800 0.109 0.000 2.133 38 Q HA -0.473 3.927 4.340 0.101 0.000 0.208 38 Q C 2.805 178.859 176.000 0.089 0.000 0.991 38 Q CA 3.354 59.214 55.803 0.095 0.000 0.867 38 Q CB -0.230 28.556 28.738 0.079 0.000 0.911 38 Q HN -0.264 8.072 8.270 0.110 0.000 0.417 39 T N -4.548 110.060 114.554 0.090 0.000 2.915 39 T HA -0.281 4.108 4.350 0.066 0.000 0.269 39 T C 1.242 175.986 174.700 0.073 0.000 1.071 39 T CA 2.975 65.121 62.100 0.077 0.000 1.132 39 T CB -0.084 68.833 68.868 0.082 0.000 0.878 39 T HN 0.318 8.500 8.240 0.100 0.119 0.479 40 E N 0.007 120.258 120.200 0.085 0.000 2.042 40 E HA 0.007 4.390 4.350 0.055 0.000 0.189 40 E C 1.187 177.828 176.600 0.069 0.000 0.974 40 E CA 1.582 58.024 56.400 0.070 0.000 0.806 40 E CB 0.634 30.381 29.700 0.078 0.000 0.769 40 E HN -0.056 8.201 8.360 0.101 0.163 0.451 41 L N -4.841 116.440 121.223 0.097 0.000 3.017 41 L HA 0.546 4.976 4.340 0.150 0.000 0.255 41 L C 1.286 178.267 176.870 0.184 0.000 1.247 41 L CA -0.890 54.045 54.840 0.159 0.000 1.038 41 L CB -0.297 41.876 42.059 0.191 0.000 1.380 41 L HN 0.436 8.600 8.230 0.102 0.127 0.548 42 S N 3.574 119.346 115.700 0.120 0.000 2.368 42 S HA -0.315 4.176 4.470 0.086 0.032 0.226 42 S C 1.400 176.052 174.600 0.086 0.000 1.044 42 S CA 4.150 62.405 58.200 0.091 0.000 1.062 42 S CB -0.664 62.576 63.200 0.067 0.000 0.931 42 S HN 0.139 8.433 8.310 0.102 0.077 0.440 43 G N -1.001 107.856 108.800 0.096 0.000 2.430 43 G HA2 -0.172 3.812 3.960 0.040 0.000 0.216 43 G HA3 -0.172 3.832 3.960 0.073 0.000 0.216 43 G C 0.163 175.114 174.900 0.086 0.000 1.146 43 G CA 0.832 45.977 45.100 0.074 0.000 0.793 43 G HN 0.338 8.689 8.290 0.102 0.000 0.537 44 F N 1.638 121.592 119.950 0.008 0.000 2.074 44 F HA -0.097 4.430 4.527 -0.000 0.000 0.293 44 F C 1.008 176.807 175.800 -0.001 0.000 1.116 44 F CA 0.646 58.648 58.000 0.004 0.000 1.212 44 F CB 0.942 39.948 39.000 0.010 0.000 0.998 44 F HN -0.786 7.599 8.300 0.286 0.086 0.471 45 L N -1.959 119.395 121.223 0.218 0.000 2.351 45 L HA -0.419 4.055 4.340 0.018 -0.123 0.220 45 L C 0.986 177.791 176.870 -0.108 0.000 1.127 45 L CA 2.662 57.540 54.840 0.063 0.000 0.786 45 L CB -1.012 41.150 42.059 0.171 0.000 0.914 45 L HN 0.543 8.926 8.230 0.452 0.119 0.443 46 D N 0.213 120.547 120.400 -0.110 0.000 2.221 46 D HA -0.307 4.294 4.640 -0.064 0.000 0.204 46 D C 1.091 177.289 176.300 -0.170 0.000 0.982 46 D CA 2.907 56.844 54.000 -0.105 0.000 0.857 46 D CB -0.274 40.483 40.800 -0.073 0.000 0.934 46 D HN -0.082 8.062 8.370 -0.067 0.187 0.475 47 A N -3.324 119.315 122.820 -0.302 0.000 2.016 47 A HA 0.005 4.188 4.320 -0.229 0.000 0.217 47 A C 2.268 179.681 177.584 -0.286 0.000 1.162 47 A CA 2.008 53.854 52.037 -0.319 0.000 0.662 47 A CB 0.115 18.841 19.000 -0.457 0.000 0.812 47 A HN 0.121 7.876 8.150 -0.416 0.145 0.450 48 Q N -1.314 118.320 119.800 -0.276 0.000 2.311 48 Q HA -0.224 4.001 4.340 -0.193 0.000 0.203 48 Q C 2.311 178.247 176.000 -0.106 0.000 0.954 48 Q CA 2.325 58.026 55.803 -0.170 0.000 0.885 48 Q CB -0.180 28.509 28.738 -0.083 0.000 0.963 48 Q HN -0.319 7.593 8.270 -0.322 0.165 0.471 49 K N -2.163 118.180 120.400 -0.094 0.000 2.242 49 K HA -0.345 3.953 4.320 -0.037 0.000 0.206 49 K C 0.951 177.515 176.600 -0.059 0.000 1.045 49 K CA 2.842 59.093 56.287 -0.059 0.000 0.930 49 K CB -0.784 31.684 32.500 -0.054 0.000 0.726 49 K HN -0.491 7.553 8.250 -0.116 0.136 0.462 50 D N -2.352 117.997 120.400 -0.085 0.000 2.178 50 D HA -0.138 4.467 4.640 -0.058 0.000 0.201 50 D C -0.053 176.212 176.300 -0.058 0.000 0.980 50 D CA 1.456 55.410 54.000 -0.077 0.000 0.842 50 D CB 0.623 41.357 40.800 -0.110 0.000 0.948 50 D HN -0.650 7.616 8.370 -0.113 0.036 0.472 51 A N -0.641 122.141 122.820 -0.064 0.000 2.289 51 A HA 0.136 4.448 4.320 -0.014 0.000 0.298 51 A C 0.804 178.382 177.584 -0.009 0.000 1.208 51 A CA -0.452 51.566 52.037 -0.031 0.000 0.845 51 A CB 0.842 19.820 19.000 -0.038 0.000 1.125 51 A HN 0.181 8.121 8.150 -0.085 0.159 0.517 52 D N 5.502 125.904 120.400 0.005 0.000 2.312 52 D HA -0.265 4.378 4.640 0.005 0.000 0.211 52 D C 1.438 177.748 176.300 0.016 0.000 0.964 52 D CA 2.699 56.705 54.000 0.009 0.000 0.877 52 D CB -0.231 40.576 40.800 0.011 0.000 0.924 52 D HN 0.638 9.014 8.370 0.010 0.000 0.515 53 A N -0.378 122.455 122.820 0.023 0.000 2.032 53 A HA -0.224 4.115 4.320 0.031 0.000 0.221 53 A C 1.671 179.273 177.584 0.030 0.000 1.165 53 A CA 2.430 54.486 52.037 0.031 0.000 0.645 53 A CB -1.043 17.983 19.000 0.042 0.000 0.807 53 A HN 0.080 8.201 8.150 0.023 0.043 0.453 54 V N -5.510 114.419 119.914 0.025 0.000 2.282 54 V HA -0.549 3.594 4.120 0.039 0.000 0.249 54 V C 1.458 177.570 176.094 0.030 0.000 1.057 54 V CA 3.483 65.801 62.300 0.030 0.000 1.032 54 V CB -0.330 31.505 31.823 0.022 0.000 0.645 54 V HN -0.916 7.248 8.190 0.018 0.037 0.447 55 D N -0.873 119.541 120.400 0.023 0.000 2.219 55 D HA -0.234 4.420 4.640 0.025 0.000 0.205 55 D C 1.771 178.086 176.300 0.024 0.000 0.970 55 D CA 2.602 56.616 54.000 0.023 0.000 0.851 55 D CB -0.119 40.691 40.800 0.017 0.000 0.943 55 D HN -0.422 7.872 8.370 0.019 0.087 0.488 56 K N -0.635 119.780 120.400 0.025 0.000 2.059 56 K HA -0.304 4.029 4.320 0.022 0.000 0.212 56 K C 2.428 179.044 176.600 0.026 0.000 1.050 56 K CA 3.155 59.457 56.287 0.025 0.000 0.927 56 K CB 0.001 32.517 32.500 0.027 0.000 0.714 56 K HN -0.789 7.339 8.250 0.025 0.137 0.447 57 V N -4.714 115.218 119.914 0.030 0.000 2.548 57 V HA -0.141 3.996 4.120 0.027 0.000 0.249 57 V C 1.584 177.698 176.094 0.033 0.000 1.055 57 V CA 3.042 65.360 62.300 0.031 0.000 1.065 57 V CB 0.237 32.080 31.823 0.034 0.000 0.681 57 V HN -0.718 7.490 8.190 0.032 0.001 0.462 58 M N 0.760 120.380 119.600 0.034 0.000 2.267 58 M HA -0.440 4.064 4.480 0.040 0.000 0.263 58 M C 1.555 177.873 176.300 0.030 0.000 1.063 58 M CA 2.370 57.691 55.300 0.034 0.000 1.090 58 M CB -1.804 30.815 32.600 0.031 0.000 1.392 58 M HN -0.631 7.587 8.290 0.033 0.092 0.422 59 K N -0.092 120.324 120.400 0.026 0.000 2.160 59 K HA -0.421 3.911 4.320 0.021 0.000 0.206 59 K C 2.287 178.901 176.600 0.024 0.000 1.047 59 K CA 3.484 59.785 56.287 0.022 0.000 0.930 59 K CB -0.354 32.158 32.500 0.020 0.000 0.720 59 K HN -0.291 7.942 8.250 0.026 0.033 0.450 60 E N -1.935 118.282 120.200 0.027 0.000 2.006 60 E HA -0.324 4.041 4.350 0.025 0.000 0.192 60 E C 2.360 178.979 176.600 0.033 0.000 0.993 60 E CA 2.883 59.300 56.400 0.029 0.000 0.808 60 E CB 0.070 29.789 29.700 0.032 0.000 0.764 60 E HN -0.331 7.905 8.360 0.028 0.141 0.449 61 L N -4.269 116.977 121.223 0.039 0.000 2.093 61 L HA -0.110 4.255 4.340 0.042 0.000 0.208 61 L C 2.312 179.202 176.870 0.032 0.000 1.085 61 L CA 2.540 57.405 54.840 0.041 0.000 0.755 61 L CB -0.542 41.547 42.059 0.051 0.000 0.904 61 L HN -0.704 7.551 8.230 0.042 0.000 0.435 62 D N -0.640 119.778 120.400 0.030 0.000 2.133 62 D HA -0.418 4.236 4.640 0.024 0.000 0.195 62 D C 1.602 177.915 176.300 0.021 0.000 0.997 62 D CA 3.854 57.869 54.000 0.024 0.000 0.840 62 D CB -0.023 40.790 40.800 0.022 0.000 0.947 62 D HN 0.662 8.934 8.370 0.031 0.116 0.452 63 E N -2.664 117.548 120.200 0.021 0.000 2.204 63 E HA -0.256 4.104 4.350 0.016 0.000 0.195 63 E C 1.101 177.711 176.600 0.017 0.000 0.990 63 E CA 2.200 58.610 56.400 0.018 0.000 0.821 63 E CB 0.041 29.752 29.700 0.017 0.000 0.750 63 E HN -0.687 7.678 8.360 0.023 0.008 0.477 64 D N -0.992 119.420 120.400 0.020 0.000 2.352 64 D HA 0.046 4.696 4.640 0.016 0.000 0.236 64 D C 0.690 177.000 176.300 0.016 0.000 1.148 64 D CA -0.365 53.646 54.000 0.019 0.000 0.844 64 D CB -0.842 39.972 40.800 0.023 0.000 0.933 64 D HN -0.290 7.925 8.370 0.023 0.169 0.507 65 G N -0.227 108.582 108.800 0.015 0.000 2.740 65 G HA2 -0.383 3.587 3.960 0.015 0.000 0.224 65 G HA3 -0.383 3.585 3.960 0.012 0.000 0.224 65 G C 0.476 175.383 174.900 0.011 0.000 1.156 65 G CA 2.463 47.572 45.100 0.014 0.000 0.766 65 G HN -0.242 7.928 8.290 0.016 0.129 0.623 66 D N -0.146 120.259 120.400 0.009 0.000 2.449 66 D HA 0.192 4.836 4.640 0.006 0.000 0.210 66 D C 0.293 176.597 176.300 0.006 0.000 1.094 66 D CA 0.073 54.077 54.000 0.007 0.000 0.846 66 D CB 0.607 41.410 40.800 0.005 0.000 1.003 66 D HN -0.026 8.347 8.370 0.010 0.003 0.504 67 G N -0.239 108.566 108.800 0.009 0.000 2.537 67 G HA2 0.158 4.121 3.960 0.005 0.000 0.297 67 G HA3 0.158 4.124 3.960 0.011 0.000 0.297 67 G C -2.075 172.831 174.900 0.011 0.000 1.310 67 G CA -0.968 44.138 45.100 0.009 0.000 1.027 67 G HN -0.430 7.736 8.290 0.011 0.129 0.505 68 E N -2.419 117.789 120.200 0.013 0.000 2.442 68 E HA 0.122 4.483 4.350 0.018 0.000 0.261 68 E C -1.913 174.705 176.600 0.029 0.000 0.935 68 E CA -1.743 54.667 56.400 0.017 0.000 0.856 68 E CB 3.038 32.742 29.700 0.007 0.000 1.571 68 E HN -0.125 8.242 8.360 0.012 0.000 0.431 69 V N -0.073 119.865 119.914 0.040 0.000 2.760 69 V HA 0.326 4.477 4.120 0.053 0.000 0.309 69 V C -1.103 175.042 176.094 0.086 0.000 1.077 69 V CA -2.654 59.681 62.300 0.060 0.000 0.910 69 V CB 3.615 35.480 31.823 0.071 0.000 1.008 69 V HN 0.424 8.635 8.190 0.035 0.000 0.424 70 D N 7.468 127.930 120.400 0.103 0.000 2.469 70 D HA -0.362 4.389 4.640 0.185 0.000 0.216 70 D C -0.621 175.832 176.300 0.255 0.000 1.104 70 D CA 4.136 58.243 54.000 0.177 0.000 0.950 70 D CB 0.555 41.450 40.800 0.159 0.000 1.283 70 D HN 0.030 8.573 8.370 0.082 -0.124 0.502 71 F N -5.165 114.765 119.950 -0.034 0.000 1.779 71 F HA 0.034 4.418 4.527 -0.238 0.000 0.242 71 F C 0.916 176.632 175.800 -0.139 0.000 1.262 71 F CA 0.964 58.841 58.000 -0.205 0.000 1.261 71 F CB 0.148 38.928 39.000 -0.366 0.000 2.036 71 F HN -0.561 7.810 8.300 0.120 0.000 0.123 72 Q N 0.579 119.844 119.800 -0.891 0.000 2.197 72 Q HA -0.340 3.397 4.340 -1.005 0.000 0.207 72 Q C 2.170 178.091 176.000 -0.132 0.000 0.984 72 Q CA 3.753 59.124 55.803 -0.720 0.000 0.869 72 Q CB -0.460 27.948 28.738 -0.550 0.000 0.906 72 Q HN 0.052 8.037 8.270 -0.695 -0.131 0.426 73 E N -0.383 119.782 120.200 -0.059 0.000 2.284 73 E HA -0.395 3.936 4.350 -0.031 0.000 0.200 73 E C 2.364 179.008 176.600 0.073 0.000 1.008 73 E CA 2.584 58.989 56.400 0.009 0.000 0.829 73 E CB -0.469 29.251 29.700 0.033 0.000 0.744 73 E HN 0.198 8.483 8.360 -0.083 0.025 0.491 74 Y N -1.587 118.658 120.300 -0.093 0.000 2.352 74 Y HA -0.294 4.252 4.550 -0.006 0.000 0.292 74 Y C 1.372 177.245 175.900 -0.044 0.000 1.136 74 Y CA 0.766 58.847 58.100 -0.032 0.000 1.227 74 Y CB -0.650 37.830 38.460 0.033 0.000 0.991 74 Y HN -0.075 8.257 8.280 0.375 0.173 0.545 75 V N -1.340 118.172 119.914 -0.671 0.000 2.219 75 V HA -0.497 2.950 4.120 -1.121 0.000 0.248 75 V C 2.290 178.172 176.094 -0.354 0.000 1.053 75 V CA 3.733 65.609 62.300 -0.707 0.000 1.009 75 V CB -1.462 30.128 31.823 -0.387 0.000 0.636 75 V HN 0.248 8.178 8.190 -0.192 0.144 0.445 76 V N 0.968 120.763 119.914 -0.198 0.000 2.380 76 V HA -0.383 3.672 4.120 -0.107 0.000 0.251 76 V C 1.504 177.542 176.094 -0.093 0.000 1.063 76 V CA 3.231 65.463 62.300 -0.115 0.000 1.055 76 V CB -0.868 30.914 31.823 -0.069 0.000 0.657 76 V HN -0.585 7.500 8.190 -0.174 0.000 0.455 77 L N -1.653 119.517 121.223 -0.089 0.000 2.129 77 L HA -0.335 3.995 4.340 -0.015 0.000 0.212 77 L C 1.625 178.464 176.870 -0.051 0.000 1.087 77 L CA 3.154 57.969 54.840 -0.041 0.000 0.757 77 L CB -0.237 41.825 42.059 0.004 0.000 0.896 77 L HN -0.662 7.415 8.230 -0.100 0.094 0.434 78 V N -2.404 117.439 119.914 -0.120 0.000 2.453 78 V HA -0.499 3.592 4.120 -0.049 0.000 0.247 78 V C 1.304 177.366 176.094 -0.053 0.000 1.048 78 V CA 3.731 65.974 62.300 -0.095 0.000 1.049 78 V CB -0.399 31.320 31.823 -0.173 0.000 0.672 78 V HN -0.060 7.864 8.190 -0.203 0.144 0.457 79 A N 0.204 122.986 122.820 -0.063 0.000 1.898 79 A HA -0.232 4.077 4.320 -0.018 0.000 0.216 79 A C 1.680 179.266 177.584 0.003 0.000 1.181 79 A CA 2.775 54.796 52.037 -0.027 0.000 0.620 79 A CB -0.870 18.108 19.000 -0.036 0.000 0.819 79 A HN -0.497 7.489 8.150 -0.096 0.107 0.442 80 A N -1.704 121.115 122.820 -0.001 0.000 1.986 80 A HA -0.309 4.024 4.320 0.022 0.000 0.220 80 A C 2.180 179.785 177.584 0.035 0.000 1.171 80 A CA 3.082 55.130 52.037 0.018 0.000 0.640 80 A CB -0.904 18.104 19.000 0.014 0.000 0.811 80 A HN -0.005 8.134 8.150 -0.017 0.000 0.451 81 L N -4.472 116.772 121.223 0.034 0.000 2.179 81 L HA -0.160 4.214 4.340 0.057 0.000 0.208 81 L C 1.268 178.181 176.870 0.072 0.000 1.096 81 L CA 2.570 57.443 54.840 0.054 0.000 0.779 81 L CB -0.387 41.706 42.059 0.057 0.000 0.922 81 L HN -0.484 7.639 8.230 0.019 0.119 0.443 82 T N -0.608 113.984 114.554 0.062 0.000 2.668 82 T HA -0.359 4.050 4.350 0.099 0.000 0.262 82 T C 1.746 176.513 174.700 0.112 0.000 1.045 82 T CA 3.711 65.861 62.100 0.084 0.000 1.152 82 T CB -0.990 67.913 68.868 0.058 0.000 0.864 82 T HN -0.772 7.378 8.240 0.040 0.114 0.419 83 V N 2.396 122.367 119.914 0.094 0.000 2.370 83 V HA -0.483 3.720 4.120 0.138 0.000 0.252 83 V C 1.064 177.232 176.094 0.124 0.000 1.068 83 V CA 3.466 65.833 62.300 0.111 0.000 1.061 83 V CB -0.938 30.932 31.823 0.078 0.000 0.656 83 V HN 0.194 8.425 8.190 0.069 0.000 0.455 84 A N -1.166 121.716 122.820 0.102 0.000 1.877 84 A HA -0.298 4.080 4.320 0.096 0.000 0.216 84 A C 1.961 179.624 177.584 0.130 0.000 1.186 84 A CA 3.190 55.287 52.037 0.101 0.000 0.620 84 A CB -0.949 18.097 19.000 0.077 0.000 0.822 84 A HN -0.468 7.721 8.150 0.087 0.012 0.443 85 C N -1.360 118.024 119.300 0.139 0.000 2.466 85 C HA -0.244 4.288 4.460 0.120 0.000 0.278 85 C C 1.778 176.924 174.990 0.260 0.000 1.288 85 C CA 2.804 61.923 59.018 0.167 0.000 1.722 85 C CB -1.708 26.137 27.740 0.174 0.000 2.017 85 C HN -0.321 7.908 8.230 0.126 0.078 0.488 86 N N 0.405 119.258 118.700 0.255 0.000 2.149 86 N HA -0.333 4.591 4.740 0.308 0.000 0.188 86 N C 1.865 177.529 175.510 0.257 0.000 1.019 86 N CA 3.140 56.371 53.050 0.302 0.000 0.857 86 N CB -0.242 38.456 38.487 0.352 0.000 0.997 86 N HN 0.679 9.062 8.380 0.211 0.124 0.426 87 N N -0.830 118.009 118.700 0.231 0.000 2.205 87 N HA -0.240 4.726 4.740 0.241 -0.082 0.186 87 N C 1.514 177.073 175.510 0.082 0.000 1.015 87 N CA 2.630 55.788 53.050 0.180 0.000 0.862 87 N CB -0.498 38.068 38.487 0.132 0.000 0.986 87 N HN -0.253 8.240 8.380 0.211 0.013 0.429 88 F N -0.066 119.833 119.950 -0.085 0.000 2.095 88 F HA -0.281 4.136 4.527 -0.183 0.000 0.298 88 F C 1.907 177.469 175.800 -0.396 0.000 1.104 88 F CA 3.194 61.043 58.000 -0.251 0.000 1.232 88 F CB -0.048 38.730 39.000 -0.370 0.000 0.987 88 F HN -0.544 7.769 8.300 0.234 0.127 0.475 89 F N -3.590 116.252 119.950 -0.180 0.000 2.084 89 F HA -0.248 4.085 4.527 -0.324 0.000 0.296 89 F C 0.244 175.680 175.800 -0.607 0.000 1.111 89 F CA 3.009 60.644 58.000 -0.608 0.000 1.224 89 F CB 0.235 38.478 39.000 -1.261 0.000 0.991 89 F HN -0.919 7.405 8.300 0.039 0.000 0.471 90 W N -2.157 119.278 121.300 0.224 0.000 2.316 90 W HA 0.023 4.737 4.660 0.091 0.000 0.308 90 W C -1.454 175.081 176.519 0.026 0.000 1.106 90 W CA -1.186 56.221 57.345 0.103 0.000 1.262 90 W CB 0.310 29.828 29.460 0.098 0.000 1.233 90 W HN -0.339 7.573 8.180 -0.447 0.000 0.447 91 E N 3.916 124.224 120.200 0.180 0.000 2.651 91 E HA -0.086 4.314 4.350 0.084 0.000 0.360 91 E C -1.477 175.144 176.600 0.034 0.000 0.932 91 E CA 0.197 56.633 56.400 0.058 0.000 0.761 91 E CB 2.456 32.118 29.700 -0.063 0.000 1.462 91 E HN 0.157 8.645 8.360 0.214 0.000 0.392 92 N N 5.487 124.216 118.700 0.048 0.000 2.602 92 N HA 0.288 5.045 4.740 0.028 0.000 0.238 92 N C -0.401 175.113 175.510 0.008 0.000 1.084 92 N CA 0.334 53.403 53.050 0.030 0.000 0.952 92 N CB -0.136 38.374 38.487 0.038 0.000 1.244 92 N HN 0.239 8.656 8.380 0.063 0.000 0.512 93 S N 0.000 115.694 115.700 -0.009 0.000 2.498 93 S HA 0.000 4.464 4.470 -0.009 0.000 0.327 93 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 93 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 93 S HN 0.000 8.301 8.310 -0.016 0.000 0.517