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 1ka6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDAVAVYHGK ISRETGEKLL LATGLDGSYL LRDSESVPGV YCLCVLYHGY DATA SEQUENCE IYTYRVSQTE TGSWSAETAP GVHKRYFRKI KNLISAFQKP DQGIVIPLQY DATA SEQUENCE PVEKKSS 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 M HA 0.000 4.576 4.480 0.161 0.000 0.227 1 M C 0.000 176.310 176.300 0.016 0.000 1.140 1 M CA 0.000 55.369 55.300 0.115 0.000 0.988 1 M CB 0.000 32.704 32.600 0.173 0.000 1.302 2 D N 2.157 122.504 120.400 -0.089 0.000 2.631 2 D HA 0.077 4.417 4.640 -0.501 0.000 0.227 2 D C -0.791 175.310 176.300 -0.331 0.000 1.146 2 D CA -0.200 53.595 54.000 -0.341 0.000 1.009 2 D CB -0.325 40.212 40.800 -0.438 0.000 1.057 2 D HN -0.142 8.206 8.370 -0.037 0.000 0.509 3 A N 4.586 127.228 122.820 -0.297 0.000 3.094 3 A HA 0.221 4.438 4.320 -0.171 0.000 0.288 3 A C -1.243 176.192 177.584 -0.248 0.000 1.519 3 A CA -0.692 51.215 52.037 -0.217 0.000 1.227 3 A CB -0.298 18.611 19.000 -0.152 0.000 1.175 3 A HN -0.274 7.642 8.150 -0.323 0.040 0.568 4 V N 1.034 120.790 119.914 -0.263 0.000 2.540 4 V HA 0.101 4.105 4.120 -0.193 0.000 0.302 4 V C -0.207 175.829 176.094 -0.098 0.000 1.035 4 V CA -0.662 61.512 62.300 -0.210 0.000 0.873 4 V CB 2.056 33.709 31.823 -0.283 0.000 0.992 4 V HN -0.705 7.266 8.190 -0.285 0.048 0.428 5 A N 7.594 130.371 122.820 -0.072 0.000 1.898 5 A HA -0.065 4.227 4.320 -0.045 0.000 0.214 5 A C 0.549 178.090 177.584 -0.071 0.000 1.183 5 A CA 2.118 54.122 52.037 -0.056 0.000 0.622 5 A CB -0.389 18.577 19.000 -0.057 0.000 0.824 5 A HN 0.464 8.568 8.150 -0.077 0.000 0.444 6 V N -5.649 114.222 119.914 -0.071 0.000 3.111 6 V HA -0.062 3.908 4.120 -0.251 0.000 0.381 6 V C -2.021 174.022 176.094 -0.086 0.000 1.387 6 V CA -0.364 61.852 62.300 -0.140 0.000 1.550 6 V CB -1.967 29.791 31.823 -0.108 0.000 1.305 6 V HN -0.251 7.916 8.190 -0.039 0.000 0.494 7 Y N 2.303 122.473 120.300 -0.218 0.000 2.717 7 Y HA 0.152 4.650 4.550 -0.087 0.000 0.329 7 Y C -0.919 174.912 175.900 -0.115 0.000 1.017 7 Y CA -1.702 56.317 58.100 -0.135 0.000 1.275 7 Y CB 0.094 38.489 38.460 -0.110 0.000 1.109 7 Y HN -0.416 7.757 8.280 -0.012 0.100 0.511 8 H N 8.305 127.228 119.070 -0.246 0.000 2.491 8 H HA -0.238 4.213 4.556 -0.175 0.000 0.290 8 H C 0.818 175.874 175.328 -0.453 0.000 1.050 8 H CA 3.134 59.028 56.048 -0.258 0.000 1.309 8 H CB 0.936 30.616 29.762 -0.138 0.000 1.392 8 H HN -0.275 7.915 8.280 -0.150 0.000 0.554 9 G N -2.196 106.095 108.800 -0.848 0.000 2.503 9 G HA2 -0.408 2.594 3.960 -1.597 0.000 0.235 9 G HA3 -0.408 3.257 3.960 -0.491 0.000 0.235 9 G C -2.128 172.609 174.900 -0.272 0.000 1.179 9 G CA -0.388 44.219 45.100 -0.823 0.000 0.944 9 G HN -0.490 7.089 8.290 -1.117 0.041 0.580 10 K N 5.028 125.362 120.400 -0.110 0.000 2.220 10 K HA 0.039 4.422 4.320 0.003 -0.062 0.283 10 K C -0.864 175.717 176.600 -0.032 0.000 1.098 10 K CA -0.287 55.984 56.287 -0.026 0.000 0.928 10 K CB -0.763 31.737 32.500 0.001 0.000 1.214 10 K HN 0.080 8.266 8.250 -0.107 0.000 0.442 11 I N 0.807 121.362 120.570 -0.025 0.000 2.619 11 I HA 0.451 4.598 4.170 -0.038 0.000 0.292 11 I C -1.333 174.772 176.117 -0.021 0.000 1.100 11 I CA -1.774 59.505 61.300 -0.035 0.000 1.043 11 I CB 3.664 41.625 38.000 -0.065 0.000 1.239 11 I HN -0.437 7.769 8.210 -0.008 0.000 0.420 12 S N 4.306 119.990 115.700 -0.025 0.000 2.573 12 S HA 0.021 4.633 4.470 -0.010 -0.147 0.277 12 S C 1.189 175.778 174.600 -0.019 0.000 1.346 12 S CA -0.069 58.120 58.200 -0.018 0.000 1.034 12 S CB 0.870 64.057 63.200 -0.020 0.000 0.879 12 S HN 0.429 8.720 8.310 -0.032 0.000 0.528 13 R N 3.133 123.626 120.500 -0.012 0.000 2.170 13 R HA -0.440 3.897 4.340 -0.005 0.000 0.242 13 R C 1.794 178.082 176.300 -0.020 0.000 1.145 13 R CA 4.094 60.188 56.100 -0.011 0.000 0.984 13 R CB -0.021 30.272 30.300 -0.010 0.000 0.869 13 R HN 0.722 8.986 8.270 -0.009 0.000 0.455 14 E N -2.670 117.516 120.200 -0.023 0.000 2.072 14 E HA -0.232 4.105 4.350 -0.022 0.000 0.190 14 E C 1.802 178.378 176.600 -0.040 0.000 0.982 14 E CA 3.479 59.863 56.400 -0.027 0.000 0.803 14 E CB -0.622 29.064 29.700 -0.025 0.000 0.755 14 E HN 0.302 8.608 8.360 -0.021 0.041 0.453 15 T N 2.606 117.128 114.554 -0.053 0.000 2.684 15 T HA -0.394 3.908 4.350 -0.081 0.000 0.267 15 T C 2.040 176.675 174.700 -0.108 0.000 1.036 15 T CA 5.431 67.480 62.100 -0.085 0.000 1.148 15 T CB -0.464 68.343 68.868 -0.102 0.000 0.863 15 T HN -0.423 7.699 8.240 -0.046 0.090 0.436 16 G N -0.203 108.546 108.800 -0.084 0.000 2.432 16 G HA2 -0.275 3.614 3.960 -0.119 0.000 0.219 16 G HA3 -0.275 3.672 3.960 -0.022 0.000 0.219 16 G C 0.841 175.723 174.900 -0.030 0.000 1.135 16 G CA 1.760 46.822 45.100 -0.064 0.000 0.767 16 G HN -0.354 7.899 8.290 -0.062 0.000 0.550 17 E N 1.845 122.031 120.200 -0.024 0.000 2.072 17 E HA -0.288 4.068 4.350 0.010 0.000 0.190 17 E C 2.486 179.077 176.600 -0.015 0.000 0.982 17 E CA 2.991 59.386 56.400 -0.007 0.000 0.803 17 E CB -0.066 29.630 29.700 -0.007 0.000 0.755 17 E HN -0.544 7.686 8.360 -0.030 0.112 0.453 18 K N -0.051 120.329 120.400 -0.034 0.000 2.155 18 K HA -0.220 4.082 4.320 -0.030 0.000 0.203 18 K C 2.580 179.153 176.600 -0.045 0.000 1.052 18 K CA 3.051 59.315 56.287 -0.039 0.000 0.948 18 K CB -0.082 32.391 32.500 -0.045 0.000 0.728 18 K HN -0.119 8.106 8.250 -0.042 0.000 0.448 19 L N -0.215 120.969 121.223 -0.065 0.000 1.976 19 L HA -0.391 3.907 4.340 -0.071 0.000 0.209 19 L C 1.859 178.717 176.870 -0.021 0.000 1.071 19 L CA 3.304 58.103 54.840 -0.069 0.000 0.746 19 L CB -0.215 41.758 42.059 -0.144 0.000 0.890 19 L HN -0.020 8.145 8.230 -0.077 0.019 0.432 20 L N -2.099 119.126 121.223 0.003 0.000 2.042 20 L HA -0.319 4.043 4.340 0.037 0.000 0.210 20 L C 2.779 179.656 176.870 0.011 0.000 1.076 20 L CA 2.781 57.640 54.840 0.031 0.000 0.749 20 L CB -0.181 41.919 42.059 0.068 0.000 0.893 20 L HN -0.695 7.534 8.230 -0.001 0.000 0.432 21 L N -2.287 118.935 121.223 -0.002 0.000 2.042 21 L HA -0.476 3.852 4.340 -0.019 0.000 0.210 21 L C 1.639 178.492 176.870 -0.029 0.000 1.076 21 L CA 2.753 57.581 54.840 -0.019 0.000 0.749 21 L CB -0.343 41.700 42.059 -0.026 0.000 0.893 21 L HN -0.563 7.666 8.230 -0.002 0.000 0.432 22 A N -3.528 119.275 122.820 -0.028 0.000 1.933 22 A HA -0.219 4.081 4.320 -0.033 0.000 0.218 22 A C 2.174 179.739 177.584 -0.033 0.000 1.175 22 A CA 2.676 54.694 52.037 -0.030 0.000 0.628 22 A CB -0.123 18.860 19.000 -0.028 0.000 0.814 22 A HN -0.306 7.823 8.150 -0.026 0.005 0.444 23 T N -1.374 113.163 114.554 -0.029 0.000 2.652 23 T HA -0.329 3.999 4.350 -0.036 0.000 0.267 23 T C 1.930 176.584 174.700 -0.075 0.000 1.039 23 T CA 2.166 64.240 62.100 -0.042 0.000 1.153 23 T CB 0.181 69.032 68.868 -0.029 0.000 0.863 23 T HN -0.652 7.493 8.240 -0.019 0.083 0.428 24 G N 1.698 110.457 108.800 -0.068 0.000 2.198 24 G HA2 -0.438 3.484 3.960 -0.064 0.000 0.257 24 G HA3 -0.438 3.473 3.960 -0.081 0.000 0.257 24 G C -1.138 173.681 174.900 -0.135 0.000 1.042 24 G CA 0.567 45.617 45.100 -0.083 0.000 0.791 24 G HN -0.359 7.904 8.290 -0.045 0.000 0.502 25 L N -1.026 120.096 121.223 -0.168 0.000 2.404 25 L HA 0.220 4.382 4.340 -0.297 0.000 0.272 25 L C -0.819 175.982 176.870 -0.114 0.000 0.980 25 L CA -1.561 53.087 54.840 -0.320 0.000 0.836 25 L CB 1.951 43.520 42.059 -0.817 0.000 1.238 25 L HN -0.468 7.695 8.230 -0.110 0.000 0.408 26 D N 3.592 123.991 120.400 -0.001 0.000 2.419 26 D HA -0.301 4.632 4.640 0.205 -0.170 0.236 26 D C 1.391 177.843 176.300 0.254 0.000 1.165 26 D CA 2.147 56.252 54.000 0.175 0.000 0.882 26 D CB 0.394 41.336 40.800 0.238 0.000 1.201 26 D HN 0.289 8.637 8.370 -0.038 0.000 0.443 27 G N 2.097 111.068 108.800 0.285 0.000 2.267 27 G HA2 -0.524 3.590 3.960 0.256 0.000 0.257 27 G HA3 -0.524 3.666 3.960 0.317 -0.039 0.257 27 G C 0.455 175.587 174.900 0.385 0.000 0.998 27 G CA 0.162 45.447 45.100 0.308 0.000 0.620 27 G HN 0.415 8.882 8.290 0.295 0.000 0.529 28 S N 3.627 119.521 115.700 0.324 0.000 2.566 28 S HA 0.100 4.893 4.470 0.226 -0.187 0.280 28 S C -0.519 174.262 174.600 0.302 0.000 1.343 28 S CA 2.560 60.909 58.200 0.248 0.000 1.036 28 S CB 0.718 64.001 63.200 0.139 0.000 0.866 28 S HN -0.716 7.640 8.310 0.266 0.114 0.526 29 Y N -3.597 116.793 120.300 0.150 0.000 2.638 29 Y HA 0.993 5.841 4.550 0.143 -0.212 0.335 29 Y C -2.637 173.329 175.900 0.110 0.000 1.155 29 Y CA -2.081 56.099 58.100 0.133 0.000 1.046 29 Y CB 2.906 41.444 38.460 0.130 0.000 1.303 29 Y HN -0.339 7.762 8.280 -0.298 0.000 0.460 30 L N -7.030 114.365 121.223 0.287 0.000 2.801 30 L HA 0.475 4.887 4.340 0.119 0.000 0.264 30 L C -2.520 174.491 176.870 0.235 0.000 1.086 30 L CA -0.383 54.581 54.840 0.207 0.000 0.920 30 L CB 3.150 45.368 42.059 0.265 0.000 1.529 30 L HN -0.197 8.239 8.230 0.343 0.000 0.399 31 L N -1.572 119.779 121.223 0.213 0.000 2.362 31 L HA 0.785 5.445 4.340 0.223 -0.187 0.271 31 L C -1.397 175.624 176.870 0.253 0.000 1.002 31 L CA -1.103 53.881 54.840 0.241 0.000 0.818 31 L CB 4.216 46.435 42.059 0.266 0.000 1.298 31 L HN -0.034 8.301 8.230 0.175 0.000 0.420 32 R N 0.802 121.461 120.500 0.266 0.000 2.698 32 R HA 0.551 5.112 4.340 0.141 -0.136 0.275 32 R C -2.209 174.244 176.300 0.255 0.000 1.001 32 R CA -1.687 54.532 56.100 0.198 0.000 0.896 32 R CB 4.037 34.406 30.300 0.115 0.000 1.218 32 R HN 0.099 8.542 8.270 0.288 0.000 0.462 33 D N 5.978 126.488 120.400 0.183 0.000 2.365 33 D HA 0.183 4.899 4.640 0.126 0.000 0.237 33 D C -0.420 175.907 176.300 0.044 0.000 1.190 33 D CA -0.044 54.031 54.000 0.126 0.000 0.867 33 D CB -0.236 40.635 40.800 0.118 0.000 1.050 33 D HN -0.248 8.192 8.370 0.115 0.000 0.491 34 S N 4.899 120.610 115.700 0.018 0.000 2.811 34 S HA -0.283 4.201 4.470 0.023 0.000 0.325 34 S C 0.817 175.414 174.600 -0.005 0.000 1.224 34 S CA 0.679 58.884 58.200 0.009 0.000 1.125 34 S CB 0.736 63.937 63.200 0.001 0.000 0.867 34 S HN -0.143 8.173 8.310 0.009 0.000 0.512 35 E N 8.444 128.645 120.200 0.002 0.000 2.015 35 E HA -0.349 4.000 4.350 -0.002 0.000 0.191 35 E C 1.024 177.621 176.600 -0.005 0.000 0.991 35 E CA 2.799 59.198 56.400 -0.001 0.000 0.802 35 E CB -0.037 29.662 29.700 -0.000 0.000 0.759 35 E HN 0.579 8.943 8.360 0.007 0.000 0.447 36 S N -2.532 113.166 115.700 -0.003 0.000 2.400 36 S HA -0.168 4.300 4.470 -0.003 0.000 0.232 36 S C -0.024 174.572 174.600 -0.006 0.000 1.025 36 S CA 2.048 60.246 58.200 -0.003 0.000 0.993 36 S CB 0.186 63.386 63.200 -0.001 0.000 0.808 36 S HN 0.210 8.520 8.310 -0.001 0.000 0.478 37 V N 2.715 122.624 119.914 -0.009 0.000 2.266 37 V HA 0.415 4.527 4.120 -0.014 0.000 0.266 37 V C -2.532 173.541 176.094 -0.035 0.000 1.036 37 V CA -3.040 59.251 62.300 -0.016 0.000 0.828 37 V CB 0.043 31.861 31.823 -0.009 0.000 1.081 37 V HN -0.648 7.429 8.190 -0.007 0.109 0.449 38 P HA 0.063 4.546 4.420 -0.052 -0.094 0.267 38 P C 0.427 177.682 177.300 -0.075 0.000 1.205 38 P CA 1.129 64.200 63.100 -0.047 0.000 0.765 38 P CB 0.236 31.920 31.700 -0.026 0.000 0.828 39 G N 2.538 111.257 108.800 -0.135 0.000 2.218 39 G HA2 -0.269 3.582 3.960 -0.181 0.000 0.216 39 G HA3 -0.269 3.626 3.960 -0.108 0.000 0.216 39 G C -1.208 173.507 174.900 -0.308 0.000 0.994 39 G CA -0.302 44.690 45.100 -0.179 0.000 0.637 39 G HN 0.289 8.489 8.290 -0.149 0.000 0.505 40 V N 1.992 121.746 119.914 -0.268 0.000 2.547 40 V HA 0.165 4.180 4.120 -0.174 0.000 0.299 40 V C -1.635 174.294 176.094 -0.274 0.000 1.040 40 V CA -0.710 61.464 62.300 -0.210 0.000 0.913 40 V CB 1.189 32.987 31.823 -0.042 0.000 0.992 40 V HN -0.651 7.353 8.190 -0.187 0.073 0.449 41 Y N 3.476 123.870 120.300 0.157 0.000 2.419 41 Y HA 0.572 5.392 4.550 0.164 -0.172 0.328 41 Y C -0.445 175.533 175.900 0.131 0.000 1.162 41 Y CA -1.665 56.531 58.100 0.160 0.000 1.174 41 Y CB 2.707 41.269 38.460 0.171 0.000 1.228 41 Y HN 0.302 8.705 8.280 0.204 0.000 0.473 42 C N 0.196 119.662 119.300 0.276 0.000 2.364 42 C HA 0.806 5.629 4.460 0.179 -0.256 0.324 42 C C -1.339 173.750 174.990 0.165 0.000 1.234 42 C CA -1.950 57.175 59.018 0.178 0.000 1.417 42 C CB 3.014 30.819 27.740 0.108 0.000 2.101 42 C HN 0.693 9.112 8.230 0.315 0.000 0.466 43 L N 6.209 127.526 121.223 0.156 0.000 2.268 43 L HA 0.716 5.381 4.340 0.170 -0.222 0.289 43 L C -0.806 176.105 176.870 0.067 0.000 1.064 43 L CA -1.211 53.728 54.840 0.165 0.000 0.824 43 L CB 1.396 43.586 42.059 0.218 0.000 1.202 43 L HN 0.035 8.374 8.230 0.183 0.000 0.433 44 C N 8.136 127.500 119.300 0.106 0.000 2.466 44 C HA 0.572 5.239 4.460 -0.052 -0.238 0.379 44 C C -0.804 174.296 174.990 0.183 0.000 1.251 44 C CA -0.188 58.872 59.018 0.070 0.000 2.263 44 C CB 0.573 28.368 27.740 0.091 0.000 2.511 44 C HN 0.264 8.590 8.230 0.159 0.000 0.573 45 V N 1.696 121.724 119.914 0.189 0.000 2.709 45 V HA 0.741 5.310 4.120 0.334 -0.248 0.308 45 V C -1.601 174.697 176.094 0.340 0.000 1.062 45 V CA -1.958 60.527 62.300 0.308 0.000 0.901 45 V CB 4.422 36.458 31.823 0.356 0.000 1.003 45 V HN 0.119 8.463 8.190 0.128 -0.077 0.425 46 L N 7.036 128.445 121.223 0.310 0.000 2.275 46 L HA 0.853 5.632 4.340 0.295 -0.262 0.288 46 L C -2.406 174.699 176.870 0.392 0.000 1.046 46 L CA -1.836 53.181 54.840 0.294 0.000 0.805 46 L CB 1.884 44.053 42.059 0.183 0.000 1.193 46 L HN 0.296 8.705 8.230 0.298 0.000 0.426 47 Y N 6.593 127.052 120.300 0.266 0.000 2.299 47 Y HA 0.303 5.139 4.550 0.161 -0.190 0.318 47 Y C -0.808 175.281 175.900 0.314 0.000 1.205 47 Y CA -0.196 58.040 58.100 0.226 0.000 1.106 47 Y CB 1.385 39.934 38.460 0.147 0.000 1.246 47 Y HN -0.177 8.363 8.280 0.433 0.000 0.415 48 H N 7.755 126.613 119.070 -0.354 0.000 2.791 48 H HA -0.379 3.968 4.556 -0.347 0.000 0.302 48 H C 0.099 175.200 175.328 -0.378 0.000 1.198 48 H CA 0.347 56.169 56.048 -0.377 0.000 1.145 48 H CB -1.364 28.148 29.762 -0.416 0.000 1.385 48 H HN 0.593 9.057 8.280 -0.056 -0.218 0.409 49 G N -6.484 102.236 108.800 -0.133 0.000 2.176 49 G HA2 -0.457 3.438 3.960 -0.110 0.000 0.252 49 G HA3 -0.457 3.317 3.960 -0.311 0.000 0.252 49 G C -1.154 173.577 174.900 -0.280 0.000 1.024 49 G CA 0.330 45.298 45.100 -0.221 0.000 0.755 49 G HN 0.458 8.718 8.290 -0.030 0.012 0.507 50 Y N -2.273 118.082 120.300 0.092 0.000 2.630 50 Y HA 0.221 4.750 4.550 -0.034 0.000 0.337 50 Y C -1.623 174.305 175.900 0.048 0.000 1.051 50 Y CA -2.490 55.623 58.100 0.022 0.000 1.121 50 Y CB 3.031 41.477 38.460 -0.023 0.000 1.299 50 Y HN -0.834 7.414 8.280 0.172 0.135 0.498 51 I N -0.303 120.336 120.570 0.115 0.000 2.521 51 I HA 0.463 5.030 4.170 0.186 -0.286 0.277 51 I C -1.227 174.842 176.117 -0.080 0.000 1.054 51 I CA -0.779 60.564 61.300 0.071 0.000 1.117 51 I CB 1.206 39.230 38.000 0.041 0.000 1.217 51 I HN 0.275 8.516 8.210 0.051 0.000 0.469 52 Y N 8.132 128.419 120.300 -0.022 0.000 2.359 52 Y HA 0.038 4.505 4.550 -0.140 0.000 0.334 52 Y C -0.412 175.177 175.900 -0.518 0.000 1.058 52 Y CA -0.226 57.756 58.100 -0.198 0.000 1.244 52 Y CB 1.009 39.405 38.460 -0.107 0.000 1.187 52 Y HN 0.247 8.805 8.280 0.463 0.000 0.510 53 T N 5.173 119.511 114.554 -0.360 0.000 2.797 53 T HA 0.354 4.666 4.350 -0.427 -0.218 0.279 53 T C -1.193 173.277 174.700 -0.384 0.000 0.991 53 T CA -0.678 61.196 62.100 -0.378 0.000 0.979 53 T CB 1.834 70.629 68.868 -0.121 0.000 0.943 53 T HN 0.223 8.334 8.240 -0.215 0.000 0.444 54 Y N 3.439 123.820 120.300 0.135 0.000 2.485 54 Y HA 0.121 4.740 4.550 0.115 0.000 0.345 54 Y C -0.930 175.034 175.900 0.106 0.000 0.998 54 Y CA -1.723 56.450 58.100 0.122 0.000 1.059 54 Y CB 2.351 40.898 38.460 0.145 0.000 1.234 54 Y HN -0.247 7.909 8.280 -0.207 0.000 0.461 55 R N 2.052 122.699 120.500 0.245 0.000 2.242 55 R HA 0.136 4.573 4.340 0.162 0.000 0.334 55 R C -1.112 175.300 176.300 0.186 0.000 1.071 55 R CA 0.246 56.451 56.100 0.175 0.000 0.922 55 R CB -0.017 30.357 30.300 0.123 0.000 1.023 55 R HN 0.060 8.483 8.270 0.257 0.000 0.458 56 V N 7.924 127.969 119.914 0.218 0.000 2.350 56 V HA 0.728 5.187 4.120 0.217 -0.209 0.285 56 V C -1.353 174.959 176.094 0.364 0.000 1.014 56 V CA -1.067 61.390 62.300 0.263 0.000 0.831 56 V CB 1.025 32.988 31.823 0.234 0.000 1.000 56 V HN 0.675 9.002 8.190 0.228 0.000 0.433 57 S N 5.777 121.651 115.700 0.290 0.000 2.595 57 S HA 0.486 5.162 4.470 0.344 0.000 0.281 57 S C -1.959 172.643 174.600 0.002 0.000 1.117 57 S CA -1.270 57.052 58.200 0.203 0.000 0.873 57 S CB 3.100 66.348 63.200 0.079 0.000 1.108 57 S HN -0.231 8.216 8.310 0.229 0.000 0.477 58 Q N 2.974 122.584 119.800 -0.316 0.000 2.303 58 Q HA 0.667 4.834 4.340 -0.675 -0.231 0.257 58 Q C 0.819 176.638 176.000 -0.301 0.000 0.941 58 Q CA -0.906 54.507 55.803 -0.649 0.000 0.931 58 Q CB 1.734 29.748 28.738 -1.206 0.000 1.215 58 Q HN 0.521 8.656 8.270 -0.224 0.000 0.437 59 T N 4.938 119.377 114.554 -0.191 0.000 2.689 59 T HA -0.011 4.301 4.350 -0.064 0.000 0.308 59 T C 1.600 176.234 174.700 -0.111 0.000 1.021 59 T CA -0.803 61.244 62.100 -0.088 0.000 0.973 59 T CB 0.802 69.669 68.868 -0.002 0.000 1.113 59 T HN 0.393 8.522 8.240 -0.186 0.000 0.522 60 E N -1.534 118.624 120.200 -0.070 0.000 2.478 60 E HA -0.136 4.170 4.350 -0.073 0.000 0.198 60 E C 0.129 176.689 176.600 -0.067 0.000 1.046 60 E CA 1.874 58.235 56.400 -0.065 0.000 0.870 60 E CB -0.679 28.994 29.700 -0.046 0.000 0.818 60 E HN 0.433 8.764 8.360 -0.048 0.000 0.527 61 T N -4.696 109.815 114.554 -0.071 0.000 3.144 61 T HA 0.091 4.407 4.350 -0.056 0.000 0.249 61 T C 0.543 175.203 174.700 -0.066 0.000 1.089 61 T CA -0.472 61.589 62.100 -0.065 0.000 0.989 61 T CB 0.462 69.286 68.868 -0.074 0.000 0.992 61 T HN -0.689 7.439 8.240 -0.070 0.069 0.540 62 G N 2.099 110.835 108.800 -0.106 0.000 2.198 62 G HA2 -0.412 3.426 3.960 -0.203 0.000 0.257 62 G HA3 -0.412 3.506 3.960 -0.071 0.000 0.257 62 G C -1.163 173.657 174.900 -0.135 0.000 1.042 62 G CA 0.510 45.530 45.100 -0.132 0.000 0.791 62 G HN -0.467 7.572 8.290 -0.123 0.177 0.502 63 S N -1.740 113.867 115.700 -0.155 0.000 2.566 63 S HA 0.455 5.045 4.470 0.075 -0.074 0.298 63 S C -1.361 173.167 174.600 -0.119 0.000 1.083 63 S CA -1.325 56.863 58.200 -0.020 0.000 0.978 63 S CB 3.172 66.447 63.200 0.124 0.000 1.073 63 S HN -0.954 7.259 8.310 -0.161 0.000 0.491 64 W N 2.018 123.419 121.300 0.168 0.000 2.349 64 W HA 0.267 5.157 4.660 0.115 -0.160 0.309 64 W C -0.216 176.418 176.519 0.192 0.000 1.083 64 W CA -1.098 56.331 57.345 0.140 0.000 1.224 64 W CB 1.240 30.738 29.460 0.063 0.000 1.256 64 W HN 0.397 8.874 8.180 0.494 0.000 0.461 65 S N 3.197 119.070 115.700 0.289 0.000 2.536 65 S HA 0.854 5.600 4.470 0.215 -0.147 0.298 65 S C -1.504 173.173 174.600 0.127 0.000 1.083 65 S CA -1.214 57.069 58.200 0.138 0.000 0.995 65 S CB 3.448 66.582 63.200 -0.112 0.000 1.058 65 S HN -0.033 8.421 8.310 0.240 0.000 0.488 66 A N 1.251 124.137 122.820 0.111 0.000 2.317 66 A HA 0.557 5.116 4.320 0.123 -0.165 0.327 66 A C -2.342 175.288 177.584 0.076 0.000 1.178 66 A CA -1.770 50.337 52.037 0.117 0.000 0.817 66 A CB 2.550 21.642 19.000 0.154 0.000 1.189 66 A HN 0.530 8.758 8.150 0.130 0.000 0.489 67 E N 3.461 123.720 120.200 0.099 0.000 2.073 67 E HA 0.310 4.669 4.350 0.015 0.000 0.269 67 E C -0.436 176.236 176.600 0.119 0.000 0.917 67 E CA -1.300 55.142 56.400 0.071 0.000 0.757 67 E CB 1.682 31.422 29.700 0.068 0.000 1.111 67 E HN 0.007 8.451 8.360 0.140 0.000 0.410 68 T N 4.315 118.907 114.554 0.064 0.000 2.849 68 T HA 0.283 4.755 4.350 0.204 0.000 0.272 68 T C -0.102 174.642 174.700 0.072 0.000 1.046 68 T CA -2.243 59.905 62.100 0.081 0.000 0.983 68 T CB 1.477 70.312 68.868 -0.055 0.000 1.721 68 T HN -0.036 8.215 8.240 0.018 0.000 0.594 69 A N 0.307 123.165 122.820 0.062 0.000 2.425 69 A HA 0.253 4.613 4.320 0.066 0.000 0.242 69 A C -1.405 176.192 177.584 0.023 0.000 1.077 69 A CA -1.270 50.797 52.037 0.051 0.000 0.781 69 A CB -1.043 17.986 19.000 0.049 0.000 1.020 69 A HN 0.204 8.386 8.150 0.053 0.000 0.494 70 P HA -0.214 4.216 4.420 0.017 0.000 0.270 70 P C 0.341 177.648 177.300 0.011 0.000 1.221 70 P CA 0.563 63.673 63.100 0.018 0.000 0.788 70 P CB 0.472 32.185 31.700 0.021 0.000 0.904 71 G N -0.816 107.993 108.800 0.015 0.000 2.184 71 G HA2 -0.211 3.761 3.960 0.019 0.000 0.264 71 G HA3 -0.211 3.753 3.960 0.006 0.000 0.264 71 G C -0.611 174.296 174.900 0.011 0.000 0.975 71 G CA 0.094 45.201 45.100 0.013 0.000 0.642 71 G HN 0.116 8.419 8.290 0.021 0.000 0.536 72 V N 1.143 121.063 119.914 0.010 0.000 2.443 72 V HA 0.101 4.229 4.120 0.012 0.000 0.293 72 V C -0.829 175.280 176.094 0.025 0.000 1.021 72 V CA -1.032 61.271 62.300 0.004 0.000 0.848 72 V CB 1.270 33.069 31.823 -0.040 0.000 0.998 72 V HN -0.556 7.564 8.190 0.009 0.075 0.424 73 H N 7.191 126.237 119.070 -0.039 0.000 2.815 73 H HA -0.012 4.529 4.556 -0.026 0.000 0.350 73 H C -0.413 174.873 175.328 -0.069 0.000 1.080 73 H CA 0.320 56.344 56.048 -0.038 0.000 1.433 73 H CB 1.156 30.903 29.762 -0.025 0.000 1.432 73 H HN 0.156 8.521 8.280 0.143 0.000 0.592 74 K N 6.056 126.099 120.400 -0.595 0.000 2.284 74 K HA 0.003 4.192 4.320 -0.218 0.000 0.287 74 K C -0.604 175.651 176.600 -0.575 0.000 1.081 74 K CA -0.567 55.446 56.287 -0.456 0.000 0.910 74 K CB 0.076 32.306 32.500 -0.450 0.000 1.088 74 K HN 0.179 7.837 8.250 -0.987 0.000 0.478 75 R N 5.188 125.531 120.500 -0.261 0.000 2.594 75 R HA 0.006 4.246 4.340 -0.166 0.000 0.272 75 R C -0.922 175.090 176.300 -0.479 0.000 1.074 75 R CA -0.151 55.773 56.100 -0.294 0.000 1.105 75 R CB 1.039 31.184 30.300 -0.259 0.000 1.008 75 R HN 0.226 8.443 8.270 -0.089 0.000 0.472 76 Y N 1.282 121.437 120.300 -0.243 0.000 2.331 76 Y HA 0.060 4.632 4.550 0.036 0.000 0.338 76 Y C -0.307 175.430 175.900 -0.272 0.000 0.976 76 Y CA -0.622 57.401 58.100 -0.128 0.000 1.137 76 Y CB 0.691 39.121 38.460 -0.050 0.000 1.172 76 Y HN -0.071 8.187 8.280 -0.037 0.000 0.478 77 F N 2.694 122.776 119.950 0.220 0.000 2.483 77 F HA 0.308 4.926 4.527 0.152 0.000 0.329 77 F C 0.962 176.889 175.800 0.212 0.000 1.064 77 F CA -1.369 56.740 58.000 0.181 0.000 0.986 77 F CB 2.297 41.379 39.000 0.136 0.000 1.218 77 F HN 0.274 8.871 8.300 0.495 0.000 0.484 78 R N 1.250 121.957 120.500 0.346 0.000 2.127 78 R HA -0.128 4.350 4.340 0.230 0.000 0.217 78 R C -0.975 175.518 176.300 0.321 0.000 1.074 78 R CA 1.448 57.705 56.100 0.260 0.000 0.991 78 R CB 0.780 31.178 30.300 0.164 0.000 0.895 78 R HN 0.380 8.851 8.270 0.335 0.000 0.450 79 K N -3.903 116.663 120.400 0.278 0.000 2.375 79 K HA 0.160 4.622 4.320 0.236 0.000 0.249 79 K C -0.691 175.849 176.600 -0.099 0.000 0.942 79 K CA -1.749 54.621 56.287 0.137 0.000 0.806 79 K CB 2.157 34.677 32.500 0.034 0.000 1.227 79 K HN -0.672 7.745 8.250 0.277 0.000 0.430 80 I N 3.246 123.470 120.570 -0.577 0.000 2.286 80 I HA -0.373 3.274 4.170 -0.872 0.000 0.248 80 I C 0.480 176.258 176.117 -0.565 0.000 1.115 80 I CA 2.448 63.183 61.300 -0.942 0.000 1.392 80 I CB 0.295 37.355 38.000 -1.566 0.000 1.065 80 I HN 0.578 8.450 8.210 -0.563 0.000 0.418 81 K N -1.667 118.495 120.400 -0.396 0.000 2.209 81 K HA -0.330 3.806 4.320 -0.307 0.000 0.204 81 K C 1.637 178.081 176.600 -0.260 0.000 1.048 81 K CA 2.927 59.042 56.287 -0.286 0.000 0.940 81 K CB -0.718 31.668 32.500 -0.189 0.000 0.729 81 K HN 0.402 8.422 8.250 -0.358 0.015 0.451 82 N N -1.602 116.961 118.700 -0.227 0.000 2.309 82 N HA -0.247 4.424 4.740 -0.114 0.000 0.182 82 N C 1.820 177.027 175.510 -0.504 0.000 1.018 82 N CA 2.318 55.260 53.050 -0.180 0.000 0.876 82 N CB -0.335 38.181 38.487 0.049 0.000 0.972 82 N HN -0.727 7.398 8.380 -0.198 0.136 0.434 83 L N 0.875 121.628 121.223 -0.784 0.000 2.005 83 L HA -0.323 2.685 4.340 -2.219 0.000 0.207 83 L C 1.257 177.632 176.870 -0.825 0.000 1.072 83 L CA 3.275 57.382 54.840 -1.222 0.000 0.744 83 L CB 0.068 41.567 42.059 -0.934 0.000 0.895 83 L HN -0.690 7.045 8.230 -0.580 0.147 0.433 84 I N -3.760 116.439 120.570 -0.619 0.000 2.286 84 I HA -0.510 3.265 4.170 -0.658 0.000 0.248 84 I C 1.229 177.167 176.117 -0.297 0.000 1.115 84 I CA 3.367 64.362 61.300 -0.509 0.000 1.392 84 I CB -0.094 37.668 38.000 -0.397 0.000 1.065 84 I HN -0.700 7.170 8.210 -0.567 0.000 0.418 85 S N -1.631 113.933 115.700 -0.227 0.000 2.402 85 S HA -0.198 4.492 4.470 -0.081 -0.269 0.229 85 S C 1.995 176.572 174.600 -0.038 0.000 1.021 85 S CA 2.371 60.508 58.200 -0.105 0.000 0.974 85 S CB 0.742 63.895 63.200 -0.078 0.000 0.800 85 S HN -0.648 7.479 8.310 -0.280 0.015 0.484 86 A N 1.643 124.444 122.820 -0.031 0.000 2.014 86 A HA -0.077 4.309 4.320 0.110 0.000 0.218 86 A C 1.558 179.250 177.584 0.180 0.000 1.163 86 A CA 2.395 54.507 52.037 0.125 0.000 0.652 86 A CB -0.507 18.654 19.000 0.268 0.000 0.808 86 A HN -0.393 7.535 8.150 -0.177 0.116 0.449 87 F N -4.050 115.782 119.950 -0.197 0.000 2.804 87 F HA 0.036 4.470 4.527 -0.155 0.000 0.303 87 F C -0.146 175.556 175.800 -0.163 0.000 1.154 87 F CA -1.195 56.687 58.000 -0.197 0.000 1.401 87 F CB -1.119 37.715 39.000 -0.277 0.000 1.106 87 F HN -0.592 7.704 8.300 0.212 0.132 0.568 88 Q N -2.764 117.052 119.800 0.027 0.000 2.247 88 Q HA -0.019 4.326 4.340 0.009 0.000 0.205 88 Q C -0.434 175.561 176.000 -0.008 0.000 0.896 88 Q CA -0.410 55.394 55.803 0.003 0.000 0.950 88 Q CB 0.103 28.840 28.738 -0.002 0.000 1.054 88 Q HN -0.711 7.379 8.270 0.036 0.201 0.482 89 K N -2.290 118.091 120.400 -0.031 0.000 2.532 89 K HA 0.334 4.636 4.320 -0.029 0.000 0.265 89 K C -2.791 173.758 176.600 -0.084 0.000 0.948 89 K CA -3.076 53.186 56.287 -0.042 0.000 0.842 89 K CB 0.672 33.156 32.500 -0.027 0.000 1.392 89 K HN -0.929 7.188 8.250 -0.045 0.107 0.436 90 P HA 0.029 4.376 4.420 -0.121 0.000 0.271 90 P C -0.765 176.466 177.300 -0.116 0.000 1.244 90 P CA 0.298 63.339 63.100 -0.098 0.000 0.793 90 P CB 0.219 31.879 31.700 -0.066 0.000 0.984 91 D N -0.925 119.396 120.400 -0.132 0.000 3.133 91 D HA -0.302 4.258 4.640 -0.132 0.000 0.239 91 D C -1.196 175.000 176.300 -0.174 0.000 1.136 91 D CA 1.444 55.366 54.000 -0.131 0.000 0.898 91 D CB -1.103 39.645 40.800 -0.086 0.000 0.959 91 D HN 0.327 8.616 8.370 -0.134 0.000 0.415 92 Q N 0.779 120.421 119.800 -0.263 0.000 2.028 92 Q HA 0.167 4.339 4.340 -0.280 0.000 0.207 92 Q C -0.009 175.726 176.000 -0.441 0.000 0.776 92 Q CA -0.711 54.858 55.803 -0.390 0.000 1.015 92 Q CB 1.502 29.863 28.738 -0.628 0.000 1.215 92 Q HN 0.162 8.273 8.270 -0.265 0.000 0.445 93 G N -0.645 107.972 108.800 -0.304 0.000 2.298 93 G HA2 -0.276 3.573 3.960 -0.185 0.000 0.287 93 G HA3 -0.276 3.553 3.960 -0.219 0.000 0.287 93 G C -1.976 172.728 174.900 -0.327 0.000 1.075 93 G CA 0.426 45.373 45.100 -0.254 0.000 0.960 93 G HN 0.320 8.461 8.290 -0.248 0.000 0.502 94 I N -8.611 111.751 120.570 -0.347 0.000 3.195 94 I HA 0.326 4.313 4.170 -0.304 0.000 0.313 94 I C -0.773 175.159 176.117 -0.309 0.000 1.237 94 I CA -1.996 59.091 61.300 -0.356 0.000 0.963 94 I CB 2.513 40.222 38.000 -0.484 0.000 1.278 94 I HN -0.942 7.079 8.210 -0.316 0.000 0.460 95 V N 1.040 120.740 119.914 -0.357 0.000 2.427 95 V HA -0.193 3.651 4.120 -0.460 0.000 0.248 95 V C -0.578 175.142 176.094 -0.623 0.000 1.051 95 V CA 2.027 63.981 62.300 -0.577 0.000 1.048 95 V CB 0.894 32.049 31.823 -1.114 0.000 0.666 95 V HN 0.410 8.442 8.190 -0.264 0.000 0.456 96 I N -5.109 115.190 120.570 -0.452 0.000 2.752 96 I HA 0.271 4.244 4.170 -0.328 0.000 0.290 96 I C -3.084 172.940 176.117 -0.155 0.000 1.507 96 I CA -2.387 58.706 61.300 -0.345 0.000 1.038 96 I CB 2.532 40.270 38.000 -0.437 0.000 1.390 96 I HN -0.361 7.646 8.210 -0.339 0.000 0.435 97 P HA 0.164 4.603 4.420 -0.095 -0.076 0.271 97 P C -0.930 176.394 177.300 0.040 0.000 1.216 97 P CA -0.614 62.449 63.100 -0.061 0.000 0.771 97 P CB 0.382 32.042 31.700 -0.067 0.000 0.864 98 L N 1.426 122.691 121.223 0.069 0.000 2.554 98 L HA -0.343 4.375 4.340 0.277 -0.211 0.293 98 L C 1.221 178.207 176.870 0.195 0.000 1.252 98 L CA 1.145 56.084 54.840 0.165 0.000 0.862 98 L CB -0.368 41.653 42.059 -0.063 0.000 1.113 98 L HN 0.068 8.323 8.230 0.041 0.000 0.510 99 Q N 0.126 120.102 119.800 0.292 0.000 1.925 99 Q HA 0.168 4.563 4.340 0.091 0.000 0.211 99 Q C -0.861 175.177 176.000 0.063 0.000 0.698 99 Q CA 0.331 56.240 55.803 0.176 0.000 0.840 99 Q CB 3.671 32.544 28.738 0.224 0.000 1.218 99 Q HN 0.322 8.730 8.270 0.416 0.111 0.432 100 Y N 0.505 120.892 120.300 0.144 0.000 2.628 100 Y HA 0.329 4.890 4.550 0.018 0.000 0.354 100 Y C -2.311 173.490 175.900 -0.165 0.000 1.061 100 Y CA -2.770 55.344 58.100 0.023 0.000 1.251 100 Y CB 1.404 39.882 38.460 0.030 0.000 1.098 100 Y HN -0.758 7.653 8.280 0.418 0.119 0.626 101 P HA -0.090 3.249 4.420 -1.801 0.000 0.260 101 P C -0.907 176.167 177.300 -0.377 0.000 1.185 101 P CA 0.029 62.703 63.100 -0.709 0.000 0.763 101 P CB 0.183 31.677 31.700 -0.344 0.000 0.776 102 V N 6.207 125.872 119.914 -0.416 0.000 2.153 102 V HA -0.092 3.985 4.120 -0.073 0.000 0.250 102 V C -0.618 175.384 176.094 -0.153 0.000 1.334 102 V CA -1.057 61.153 62.300 -0.149 0.000 1.249 102 V CB -2.490 29.321 31.823 -0.021 0.000 1.371 102 V HN 0.170 7.941 8.190 -0.698 0.000 0.498 103 E N 6.118 126.239 120.200 -0.133 0.000 2.467 103 E HA -0.229 4.021 4.350 -0.167 0.000 0.264 103 E C -0.637 175.881 176.600 -0.135 0.000 1.020 103 E CA 0.973 57.294 56.400 -0.132 0.000 0.945 103 E CB 0.472 30.124 29.700 -0.079 0.000 0.942 103 E HN -0.511 7.751 8.360 -0.108 0.033 0.449 104 K N 4.332 124.612 120.400 -0.200 0.000 2.206 104 K HA -0.038 4.211 4.320 -0.119 0.000 0.268 104 K C -0.588 175.984 176.600 -0.046 0.000 1.111 104 K CA -0.179 55.996 56.287 -0.186 0.000 0.955 104 K CB -0.818 31.493 32.500 -0.315 0.000 1.406 104 K HN 0.184 8.321 8.250 -0.189 0.000 0.427 105 K N 2.160 122.563 120.400 0.006 0.000 3.244 105 K HA -0.207 4.123 4.320 0.017 0.000 0.270 105 K C -0.906 175.690 176.600 -0.007 0.000 1.016 105 K CA 0.871 57.163 56.287 0.009 0.000 0.754 105 K CB -2.295 30.214 32.500 0.015 0.000 1.326 105 K HN 0.246 8.518 8.250 0.036 0.000 0.465 106 S N -3.855 111.836 115.700 -0.014 0.000 2.976 106 S HA 0.036 4.498 4.470 -0.012 0.000 0.252 106 S C -0.676 173.915 174.600 -0.015 0.000 0.940 106 S CA 0.183 58.372 58.200 -0.018 0.000 1.283 106 S CB 0.348 63.531 63.200 -0.029 0.000 1.194 106 S HN 0.004 8.305 8.310 -0.014 0.000 0.662 107 S N 0.000 115.695 115.700 -0.009 0.000 2.498 107 S HA 0.000 4.601 4.470 -0.008 -0.136 0.327 107 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 107 S CB 0.000 63.204 63.200 0.007 0.000 0.593 107 S HN 0.000 8.307 8.310 -0.005 0.000 0.517