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 2kna_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSAMADIGSE FEKTPSLTRR IDDTIFQNPM VQEAIRMGFS FKDIKKIMEE DATA SEQUENCE KIQISGSNYK SLEVLVADLV NAQKDSMQDE SSQTSLQKEI STEEQLRRLQ DATA SEQUENCE EEKL 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 3.962 3.960 0.004 0.000 0.244 1 G C 0.000 174.902 174.900 0.004 0.000 0.946 1 G CA 0.000 45.102 45.100 0.004 0.000 0.502 2 S N 0.950 116.652 115.700 0.004 0.000 2.614 2 S HA 0.223 4.695 4.470 0.003 0.000 0.265 2 S C 0.295 174.897 174.600 0.004 0.000 1.303 2 S CA -0.476 57.727 58.200 0.004 0.000 1.000 2 S CB 0.991 64.194 63.200 0.004 0.000 0.935 2 S HN -0.191 8.122 8.310 0.005 0.000 0.551 3 A N 2.636 125.458 122.820 0.003 0.000 2.108 3 A HA 0.139 4.461 4.320 0.004 0.000 0.206 3 A C -0.326 177.261 177.584 0.004 0.000 1.212 3 A CA 0.791 52.831 52.037 0.004 0.000 0.843 3 A CB 0.324 19.326 19.000 0.003 0.000 0.902 3 A HN 0.563 8.714 8.150 0.003 0.000 0.477 4 M N -1.197 118.406 119.600 0.004 0.000 2.644 4 M HA 0.142 4.626 4.480 0.006 0.000 0.304 4 M C -1.280 175.024 176.300 0.006 0.000 1.215 4 M CA -0.816 54.487 55.300 0.005 0.000 0.871 4 M CB 2.580 35.182 32.600 0.003 0.000 1.740 4 M HN -0.679 7.613 8.290 0.003 0.000 0.464 5 A N 4.324 127.149 122.820 0.009 0.000 2.981 5 A HA -0.018 4.310 4.320 0.014 0.000 0.280 5 A C -0.525 177.063 177.584 0.007 0.000 1.743 5 A CA 0.154 52.199 52.037 0.013 0.000 1.430 5 A CB -0.950 18.063 19.000 0.022 0.000 1.085 5 A HN 0.415 8.571 8.150 0.010 0.000 0.597 6 D N 4.071 124.471 120.400 0.000 0.000 2.224 6 D HA -0.184 4.448 4.640 -0.013 0.000 0.205 6 D C 1.012 177.299 176.300 -0.022 0.000 0.965 6 D CA 2.365 56.358 54.000 -0.011 0.000 0.852 6 D CB 0.043 40.837 40.800 -0.011 0.000 0.947 6 D HN 0.019 8.349 8.370 0.002 0.041 0.494 7 I N -1.712 118.851 120.570 -0.011 0.000 2.493 7 I HA -0.141 4.006 4.170 -0.038 0.000 0.254 7 I C -0.438 175.653 176.117 -0.044 0.000 1.160 7 I CA 0.006 61.295 61.300 -0.019 0.000 1.445 7 I CB 0.647 38.654 38.000 0.013 0.000 1.086 7 I HN -0.347 7.864 8.210 0.001 0.000 0.433 8 G N -1.963 106.832 108.800 -0.009 0.000 2.269 8 G HA2 0.140 4.040 3.960 -0.100 0.000 0.297 8 G HA3 0.140 4.176 3.960 0.127 0.000 0.297 8 G C -1.439 173.497 174.900 0.060 0.000 1.340 8 G CA -0.100 45.010 45.100 0.017 0.000 1.240 8 G HN -0.813 7.447 8.290 0.008 0.034 0.596 9 S N 1.691 117.412 115.700 0.036 0.000 2.731 9 S HA 0.074 4.572 4.470 0.046 0.000 0.244 9 S C 0.751 175.386 174.600 0.060 0.000 1.084 9 S CA 0.284 58.508 58.200 0.040 0.000 0.877 9 S CB 0.813 64.021 63.200 0.013 0.000 0.798 9 S HN 0.367 8.673 8.310 -0.007 0.000 0.496 10 E N 0.152 120.392 120.200 0.067 0.000 2.441 10 E HA 0.033 4.432 4.350 0.082 0.000 0.212 10 E C -0.768 175.940 176.600 0.180 0.000 0.840 10 E CA -0.213 56.240 56.400 0.089 0.000 1.143 10 E CB 0.780 30.511 29.700 0.050 0.000 1.153 10 E HN -0.165 8.216 8.360 0.034 0.000 0.539 11 F N -0.549 119.406 119.950 0.009 0.000 3.100 11 F HA -0.294 4.242 4.527 0.016 0.000 0.283 11 F C -0.424 175.386 175.800 0.017 0.000 0.900 11 F CA 0.570 58.578 58.000 0.014 0.000 1.010 11 F CB -0.594 38.416 39.000 0.016 0.000 1.029 11 F HN -0.215 8.132 8.300 0.079 0.000 0.637 12 E N -0.110 120.190 120.200 0.165 0.000 2.028 12 E HA -0.184 4.242 4.350 0.127 0.000 0.191 12 E C 0.570 177.236 176.600 0.110 0.000 0.988 12 E CA 1.387 57.858 56.400 0.118 0.000 0.799 12 E CB 0.129 29.869 29.700 0.066 0.000 0.755 12 E HN -0.010 8.375 8.360 0.105 0.038 0.447 13 K N 0.255 120.697 120.400 0.069 0.000 2.168 13 K HA 0.064 4.420 4.320 0.060 0.000 0.258 13 K C -0.946 175.702 176.600 0.079 0.000 1.010 13 K CA -0.141 56.177 56.287 0.052 0.000 0.929 13 K CB 0.607 33.113 32.500 0.010 0.000 0.998 13 K HN -0.231 8.043 8.250 0.039 0.000 0.479 14 T N -1.388 113.214 114.554 0.079 0.000 2.924 14 T HA 0.316 4.764 4.350 0.163 0.000 0.291 14 T C -1.154 173.584 174.700 0.063 0.000 1.045 14 T CA -3.138 59.028 62.100 0.110 0.000 1.015 14 T CB 1.192 70.135 68.868 0.125 0.000 1.103 14 T HN -0.292 7.985 8.240 0.061 0.000 0.496 15 P HA 0.105 4.539 4.420 0.022 0.000 0.225 15 P C -1.146 176.179 177.300 0.042 0.000 1.156 15 P CA 0.525 63.651 63.100 0.044 0.000 0.787 15 P CB 0.434 32.166 31.700 0.053 0.000 0.802 16 S N -1.803 113.929 115.700 0.053 0.000 2.579 16 S HA 0.105 4.596 4.470 0.035 0.000 0.272 16 S C -2.928 171.702 174.600 0.049 0.000 1.141 16 S CA -0.581 57.645 58.200 0.044 0.000 0.843 16 S CB 2.710 65.936 63.200 0.042 0.000 1.122 16 S HN -0.563 7.754 8.310 0.069 0.035 0.468 17 L N 0.355 121.601 121.223 0.038 0.000 2.614 17 L HA 0.322 4.688 4.340 0.043 0.000 0.264 17 L C -1.287 175.599 176.870 0.025 0.000 0.940 17 L CA 1.213 56.075 54.840 0.036 0.000 0.903 17 L CB 1.426 43.506 42.059 0.036 0.000 1.306 17 L HN 0.384 8.633 8.230 0.032 0.000 0.410 18 T N 4.297 118.865 114.554 0.022 0.000 2.912 18 T HA 0.417 4.774 4.350 0.011 0.000 0.299 18 T C 0.442 175.144 174.700 0.004 0.000 1.052 18 T CA -0.838 61.270 62.100 0.013 0.000 0.996 18 T CB 1.999 70.876 68.868 0.015 0.000 1.070 18 T HN -0.103 8.153 8.240 0.027 0.000 0.465 19 R N 1.409 121.907 120.500 -0.003 0.000 2.235 19 R HA -0.113 4.218 4.340 -0.017 0.000 0.213 19 R C -0.227 176.060 176.300 -0.022 0.000 1.059 19 R CA 0.638 56.730 56.100 -0.013 0.000 0.997 19 R CB 0.280 30.573 30.300 -0.012 0.000 0.884 19 R HN 0.251 8.521 8.270 -0.000 0.000 0.462 20 R N -0.933 119.558 120.500 -0.015 0.000 2.308 20 R HA -0.002 4.323 4.340 -0.026 0.000 0.305 20 R C -0.265 176.024 176.300 -0.019 0.000 1.053 20 R CA -0.580 55.510 56.100 -0.017 0.000 0.957 20 R CB 0.535 30.831 30.300 -0.006 0.000 1.022 20 R HN -0.547 7.658 8.270 -0.006 0.062 0.461 21 I N 1.348 121.898 120.570 -0.034 0.000 3.433 21 I HA 0.048 4.197 4.170 -0.034 0.000 0.265 21 I C -0.837 175.285 176.117 0.008 0.000 1.186 21 I CA -0.357 60.923 61.300 -0.033 0.000 1.008 21 I CB 0.670 38.626 38.000 -0.074 0.000 1.552 21 I HN 0.060 8.245 8.210 -0.041 0.000 0.790 22 D N 0.161 120.583 120.400 0.036 0.000 2.505 22 D HA 0.172 4.840 4.640 0.046 0.000 0.249 22 D C 0.081 176.431 176.300 0.082 0.000 1.082 22 D CA -0.396 53.639 54.000 0.059 0.000 0.839 22 D CB 1.791 42.636 40.800 0.074 0.000 1.317 22 D HN -0.110 8.283 8.370 0.039 0.000 0.497 23 D N 5.466 125.915 120.400 0.082 0.000 2.309 23 D HA -0.188 4.542 4.640 0.150 0.000 0.212 23 D C 1.496 177.873 176.300 0.129 0.000 0.968 23 D CA 2.790 56.861 54.000 0.118 0.000 0.882 23 D CB 0.031 40.889 40.800 0.097 0.000 0.918 23 D HN 0.538 8.946 8.370 0.064 0.000 0.503 24 T N 2.222 116.836 114.554 0.099 0.000 2.915 24 T HA -0.248 4.142 4.350 0.066 0.000 0.269 24 T C 1.688 176.455 174.700 0.112 0.000 1.071 24 T CA 4.056 66.207 62.100 0.086 0.000 1.132 24 T CB -0.154 68.755 68.868 0.070 0.000 0.878 24 T HN 0.173 8.796 8.240 0.087 -0.331 0.479 25 I N 1.020 121.684 120.570 0.156 0.000 2.163 25 I HA -0.494 3.787 4.170 0.185 0.000 0.243 25 I C 0.866 177.126 176.117 0.239 0.000 1.085 25 I CA 3.795 65.219 61.300 0.207 0.000 1.347 25 I CB -0.040 38.112 38.000 0.253 0.000 1.044 25 I HN -0.498 7.662 8.210 0.149 0.140 0.408 26 F N -1.576 118.411 119.950 0.062 0.000 2.163 26 F HA -0.276 4.283 4.527 0.053 0.000 0.297 26 F C 1.400 177.223 175.800 0.037 0.000 1.094 26 F CA 1.871 59.899 58.000 0.046 0.000 1.290 26 F CB 0.545 39.564 39.000 0.030 0.000 1.017 26 F HN -0.599 7.898 8.300 0.329 0.000 0.483 27 Q N -1.960 117.781 119.800 -0.098 0.000 2.369 27 Q HA -0.260 3.817 4.340 -0.438 0.000 0.206 27 Q C 0.156 176.078 176.000 -0.129 0.000 0.963 27 Q CA 1.237 56.910 55.803 -0.216 0.000 0.894 27 Q CB 0.491 29.168 28.738 -0.101 0.000 0.965 27 Q HN -0.497 7.816 8.270 0.072 0.000 0.475 28 N N -0.117 118.557 118.700 -0.044 0.000 2.617 28 N HA 0.433 5.153 4.740 -0.033 0.000 0.263 28 N C -1.830 173.684 175.510 0.007 0.000 1.074 28 N CA -2.901 50.141 53.050 -0.014 0.000 0.841 28 N CB 1.463 39.958 38.487 0.013 0.000 1.221 28 N HN -0.722 7.616 8.380 0.001 0.042 0.529 29 P HA 0.016 4.461 4.420 0.042 0.000 0.230 29 P C 0.737 178.043 177.300 0.010 0.000 1.158 29 P CA 1.267 64.376 63.100 0.016 0.000 0.769 29 P CB 0.837 32.541 31.700 0.006 0.000 0.807 30 M N -2.389 117.210 119.600 -0.002 0.000 2.346 30 M HA -0.262 4.205 4.480 -0.022 0.000 0.263 30 M C 1.816 178.088 176.300 -0.047 0.000 1.064 30 M CA 3.108 58.396 55.300 -0.021 0.000 1.083 30 M CB -0.658 31.932 32.600 -0.016 0.000 1.399 30 M HN -0.536 7.706 8.290 0.002 0.049 0.435 31 V N -0.377 119.519 119.914 -0.031 0.000 2.233 31 V HA -0.530 3.525 4.120 -0.109 0.000 0.247 31 V C 1.664 177.690 176.094 -0.114 0.000 1.050 31 V CA 4.683 66.946 62.300 -0.063 0.000 1.010 31 V CB -0.766 31.065 31.823 0.015 0.000 0.637 31 V HN -0.285 7.866 8.190 0.000 0.040 0.444 32 Q N -1.707 118.065 119.800 -0.047 0.000 2.135 32 Q HA -0.420 3.825 4.340 -0.158 0.000 0.204 32 Q C 2.454 178.408 176.000 -0.077 0.000 0.981 32 Q CA 3.098 58.865 55.803 -0.059 0.000 0.856 32 Q CB -0.514 28.255 28.738 0.052 0.000 0.902 32 Q HN -0.325 7.954 8.270 0.015 0.000 0.425 33 E N -0.754 119.418 120.200 -0.048 0.000 2.110 33 E HA -0.321 4.015 4.350 -0.024 0.000 0.193 33 E C 1.367 177.944 176.600 -0.038 0.000 0.988 33 E CA 2.514 58.892 56.400 -0.036 0.000 0.804 33 E CB -0.615 29.070 29.700 -0.024 0.000 0.745 33 E HN -0.507 7.819 8.360 -0.035 0.012 0.458 34 A N -0.967 121.810 122.820 -0.072 0.000 1.858 34 A HA -0.245 4.109 4.320 0.056 0.000 0.216 34 A C 2.407 180.013 177.584 0.037 0.000 1.190 34 A CA 2.835 54.850 52.037 -0.036 0.000 0.617 34 A CB -0.770 18.106 19.000 -0.207 0.000 0.827 34 A HN -0.634 7.364 8.150 -0.102 0.091 0.443 35 I N -1.129 119.349 120.570 -0.154 0.000 2.208 35 I HA -0.417 3.872 4.170 -0.094 -0.175 0.245 35 I C 2.307 178.368 176.117 -0.093 0.000 1.097 35 I CA 3.781 64.958 61.300 -0.205 0.000 1.363 35 I CB -0.241 37.385 38.000 -0.623 0.000 1.051 35 I HN -0.538 7.517 8.210 -0.257 0.000 0.413 36 R N -0.009 120.447 120.500 -0.074 0.000 2.159 36 R HA -0.261 4.061 4.340 -0.031 0.000 0.237 36 R C 1.255 177.536 176.300 -0.032 0.000 1.131 36 R CA 2.663 58.742 56.100 -0.036 0.000 0.982 36 R CB -0.463 29.823 30.300 -0.023 0.000 0.868 36 R HN -0.189 8.022 8.270 -0.098 0.000 0.453 37 M N -3.436 116.153 119.600 -0.017 0.000 2.562 37 M HA -0.011 4.433 4.480 -0.060 0.000 0.257 37 M C 0.584 176.787 176.300 -0.161 0.000 1.099 37 M CA 0.999 56.265 55.300 -0.058 0.000 1.099 37 M CB 0.737 33.331 32.600 -0.010 0.000 1.427 37 M HN -0.524 7.639 8.290 0.020 0.139 0.489 38 G N -1.739 106.974 108.800 -0.145 0.000 2.205 38 G HA2 -0.263 3.628 3.960 -0.116 0.000 0.180 38 G HA3 -0.263 3.551 3.960 -0.245 0.000 0.180 38 G C -0.519 174.252 174.900 -0.214 0.000 1.004 38 G CA -0.454 44.531 45.100 -0.191 0.000 0.670 38 G HN -0.093 7.970 8.290 -0.070 0.185 0.496 39 F N 0.402 120.274 119.950 -0.131 0.000 2.485 39 F HA -0.026 4.412 4.527 -0.148 0.000 0.327 39 F C 0.038 175.751 175.800 -0.144 0.000 1.203 39 F CA -0.005 57.906 58.000 -0.149 0.000 1.295 39 F CB 0.356 39.256 39.000 -0.167 0.000 1.191 39 F HN -0.804 7.493 8.300 -0.005 0.000 0.588 40 S N 0.671 116.440 115.700 0.116 0.000 2.562 40 S HA 0.149 4.666 4.470 0.079 0.000 0.275 40 S C 0.993 175.622 174.600 0.049 0.000 1.281 40 S CA -0.256 57.988 58.200 0.073 0.000 1.045 40 S CB 0.704 63.950 63.200 0.077 0.000 0.962 40 S HN 0.158 8.571 8.310 0.172 0.000 0.503 41 F N 6.449 126.423 119.950 0.040 0.000 2.091 41 F HA -0.459 4.082 4.527 0.023 0.000 0.299 41 F C 1.712 177.523 175.800 0.018 0.000 1.103 41 F CA 5.148 63.164 58.000 0.027 0.000 1.228 41 F CB -0.133 38.883 39.000 0.026 0.000 0.984 41 F HN 0.660 9.137 8.300 0.295 0.000 0.477 42 K N -1.472 119.058 120.400 0.218 0.000 2.044 42 K HA -0.476 3.924 4.320 0.133 0.000 0.210 42 K C 1.970 178.618 176.600 0.080 0.000 1.049 42 K CA 3.742 60.108 56.287 0.132 0.000 0.927 42 K CB -0.790 31.778 32.500 0.114 0.000 0.713 42 K HN 0.330 8.723 8.250 0.238 0.000 0.443 43 D N -0.858 119.572 120.400 0.049 0.000 2.117 43 D HA -0.238 4.408 4.640 0.010 0.000 0.197 43 D C 2.550 178.810 176.300 -0.067 0.000 0.987 43 D CA 3.788 57.782 54.000 -0.011 0.000 0.829 43 D CB -0.454 40.326 40.800 -0.034 0.000 0.961 43 D HN -0.697 7.712 8.370 0.065 0.000 0.460 44 I N -1.432 119.085 120.570 -0.089 0.000 2.202 44 I HA -0.382 3.666 4.170 -0.204 0.000 0.242 44 I C 1.849 177.953 176.117 -0.022 0.000 1.091 44 I CA 1.948 63.173 61.300 -0.126 0.000 1.368 44 I CB -1.022 36.872 38.000 -0.177 0.000 1.058 44 I HN -0.527 7.644 8.210 -0.064 0.000 0.410 45 K N -0.186 120.245 120.400 0.051 0.000 2.103 45 K HA -0.341 4.025 4.320 0.077 0.000 0.207 45 K C 2.005 178.639 176.600 0.057 0.000 1.048 45 K CA 3.006 59.340 56.287 0.077 0.000 0.930 45 K CB -1.146 31.423 32.500 0.114 0.000 0.716 45 K HN 0.077 8.375 8.250 0.081 0.000 0.444 46 K N 0.681 121.109 120.400 0.046 0.000 2.002 46 K HA -0.202 4.305 4.320 0.047 -0.159 0.209 46 K C 2.219 178.845 176.600 0.042 0.000 1.048 46 K CA 2.341 58.654 56.287 0.043 0.000 0.930 46 K CB -0.531 31.995 32.500 0.043 0.000 0.714 46 K HN -0.302 7.976 8.250 0.047 0.000 0.438 47 I N -0.166 120.421 120.570 0.028 0.000 2.315 47 I HA -0.460 3.753 4.170 0.072 0.000 0.248 47 I C 1.418 177.626 176.117 0.151 0.000 1.117 47 I CA 3.416 64.755 61.300 0.065 0.000 1.404 47 I CB 0.075 38.069 38.000 -0.009 0.000 1.071 47 I HN 0.052 8.260 8.210 -0.004 0.000 0.419 48 M N -0.290 119.385 119.600 0.124 0.000 2.059 48 M HA -0.491 4.127 4.480 0.231 0.000 0.259 48 M C 1.990 178.336 176.300 0.076 0.000 1.072 48 M CA 3.130 58.513 55.300 0.139 0.000 1.117 48 M CB -1.097 31.562 32.600 0.099 0.000 1.320 48 M HN 0.085 8.414 8.290 0.064 0.000 0.408 49 E N -1.401 118.833 120.200 0.057 0.000 2.085 49 E HA -0.401 3.968 4.350 0.031 0.000 0.194 49 E C 2.366 178.981 176.600 0.025 0.000 0.994 49 E CA 3.159 59.582 56.400 0.037 0.000 0.801 49 E CB -0.756 28.967 29.700 0.038 0.000 0.743 49 E HN 0.217 8.613 8.360 0.060 0.000 0.453 50 E N 0.979 121.199 120.200 0.032 0.000 2.047 50 E HA -0.277 4.082 4.350 0.015 0.000 0.191 50 E C 2.108 178.708 176.600 0.000 0.000 0.987 50 E CA 2.713 59.126 56.400 0.022 0.000 0.799 50 E CB 0.028 29.748 29.700 0.033 0.000 0.752 50 E HN -0.252 8.135 8.360 0.045 0.000 0.449 51 K N 0.115 120.513 120.400 -0.003 0.000 2.032 51 K HA -0.232 4.028 4.320 -0.099 0.000 0.209 51 K C 2.636 179.171 176.600 -0.109 0.000 1.048 51 K CA 2.542 58.771 56.287 -0.098 0.000 0.927 51 K CB -0.655 31.708 32.500 -0.228 0.000 0.712 51 K HN -0.212 8.065 8.250 0.045 0.000 0.441 52 I N -1.105 119.423 120.570 -0.069 0.000 2.226 52 I HA -0.411 3.929 4.170 -0.079 -0.217 0.245 52 I C 2.699 178.792 176.117 -0.039 0.000 1.100 52 I CA 3.996 65.263 61.300 -0.056 0.000 1.374 52 I CB -0.106 37.879 38.000 -0.026 0.000 1.057 52 I HN 0.160 8.348 8.210 -0.037 0.000 0.413 53 Q N -0.074 119.712 119.800 -0.023 0.000 2.096 53 Q HA -0.283 4.049 4.340 -0.013 0.000 0.204 53 Q C 1.917 177.903 176.000 -0.022 0.000 0.982 53 Q CA 3.101 58.895 55.803 -0.016 0.000 0.850 53 Q CB 0.086 28.822 28.738 -0.004 0.000 0.901 53 Q HN -0.264 7.997 8.270 -0.015 0.000 0.422 54 I N -2.182 118.370 120.570 -0.029 0.000 2.296 54 I HA -0.090 4.067 4.170 -0.022 0.000 0.242 54 I C 1.584 177.675 176.117 -0.043 0.000 1.087 54 I CA 1.941 63.222 61.300 -0.031 0.000 1.393 54 I CB 0.070 38.054 38.000 -0.027 0.000 1.093 54 I HN -0.124 8.068 8.210 -0.031 0.000 0.421 55 S N -2.052 113.609 115.700 -0.065 0.000 2.439 55 S HA -0.016 4.417 4.470 -0.063 0.000 0.224 55 S C 1.102 175.662 174.600 -0.067 0.000 1.029 55 S CA 1.584 59.737 58.200 -0.077 0.000 0.946 55 S CB 1.892 65.018 63.200 -0.123 0.000 0.797 55 S HN 0.162 8.426 8.310 -0.077 0.000 0.504 56 G N 0.356 109.117 108.800 -0.064 0.000 2.231 56 G HA2 -0.260 3.727 3.960 -0.039 0.000 0.206 56 G HA3 -0.260 3.673 3.960 -0.044 0.000 0.206 56 G C -1.349 173.519 174.900 -0.054 0.000 0.996 56 G CA -0.083 44.987 45.100 -0.050 0.000 0.645 56 G HN -0.122 8.031 8.290 -0.067 0.097 0.498 57 S N -1.552 114.101 115.700 -0.078 0.000 2.625 57 S HA 0.082 4.519 4.470 -0.055 0.000 0.271 57 S C -0.315 174.218 174.600 -0.113 0.000 1.161 57 S CA -1.567 56.587 58.200 -0.076 0.000 0.820 57 S CB 2.474 65.634 63.200 -0.067 0.000 1.137 57 S HN -0.536 7.714 8.310 -0.100 0.000 0.470 58 N N 0.806 119.460 118.700 -0.077 0.000 2.288 58 N HA -0.035 4.668 4.740 -0.062 0.000 0.237 58 N C 0.540 175.980 175.510 -0.118 0.000 1.311 58 N CA 0.780 53.794 53.050 -0.060 0.000 0.909 58 N CB 0.624 39.118 38.487 0.012 0.000 1.167 58 N HN 0.077 8.427 8.380 -0.050 0.000 0.476 59 Y N 0.597 120.878 120.300 -0.031 0.000 2.578 59 Y HA -0.187 4.345 4.550 -0.030 0.000 0.339 59 Y C 0.981 176.864 175.900 -0.028 0.000 1.231 59 Y CA 1.755 59.836 58.100 -0.033 0.000 1.461 59 Y CB 0.351 38.785 38.460 -0.044 0.000 1.323 59 Y HN 0.252 8.667 8.280 0.225 0.000 0.590 60 K N 1.069 121.543 120.400 0.124 0.000 2.007 60 K HA -0.191 4.151 4.320 0.036 0.000 0.206 60 K C -0.527 176.112 176.600 0.064 0.000 1.047 60 K CA 1.511 57.837 56.287 0.065 0.000 0.937 60 K CB 0.007 32.534 32.500 0.044 0.000 0.718 60 K HN 0.297 8.634 8.250 0.145 0.000 0.438 61 S N -3.252 112.494 115.700 0.077 0.000 2.607 61 S HA 0.165 4.651 4.470 0.027 0.000 0.273 61 S C -0.338 174.269 174.600 0.013 0.000 1.148 61 S CA -1.025 57.197 58.200 0.037 0.000 0.833 61 S CB 2.532 65.746 63.200 0.024 0.000 1.130 61 S HN -0.675 7.705 8.310 0.116 0.000 0.470 62 L N 3.179 124.392 121.223 -0.017 0.000 2.079 62 L HA -0.265 4.016 4.340 -0.099 0.000 0.210 62 L C 1.927 178.762 176.870 -0.058 0.000 1.081 62 L CA 2.564 57.371 54.840 -0.055 0.000 0.752 62 L CB -1.537 40.500 42.059 -0.037 0.000 0.896 62 L HN 0.636 8.861 8.230 -0.008 0.000 0.433 63 E N -2.322 117.865 120.200 -0.022 0.000 2.065 63 E HA -0.409 3.935 4.350 -0.011 0.000 0.201 63 E C 2.654 179.243 176.600 -0.018 0.000 1.016 63 E CA 3.433 59.826 56.400 -0.011 0.000 0.818 63 E CB -0.555 29.148 29.700 0.005 0.000 0.749 63 E HN 0.589 8.932 8.360 -0.009 0.012 0.453 64 V N -0.216 119.703 119.914 0.008 0.000 2.358 64 V HA -0.353 3.798 4.120 0.052 0.000 0.246 64 V C 1.857 177.894 176.094 -0.095 0.000 1.047 64 V CA 3.732 66.065 62.300 0.055 0.000 1.035 64 V CB -0.275 31.663 31.823 0.192 0.000 0.658 64 V HN -0.724 7.480 8.190 0.024 0.000 0.452 65 L N -0.384 120.646 121.223 -0.322 0.000 1.970 65 L HA -0.396 2.895 4.340 -1.749 0.000 0.212 65 L C 1.897 178.443 176.870 -0.540 0.000 1.071 65 L CA 3.312 57.660 54.840 -0.819 0.000 0.751 65 L CB -0.123 41.569 42.059 -0.612 0.000 0.889 65 L HN -0.580 7.554 8.230 -0.160 0.000 0.432 66 V N -3.983 115.749 119.914 -0.302 0.000 2.515 66 V HA -0.369 3.525 4.120 -0.376 0.000 0.250 66 V C 1.207 177.253 176.094 -0.080 0.000 1.058 66 V CA 3.411 65.602 62.300 -0.182 0.000 1.064 66 V CB -1.121 30.718 31.823 0.027 0.000 0.675 66 V HN 0.294 8.349 8.190 -0.224 0.000 0.461 67 A N 0.590 123.371 122.820 -0.065 0.000 1.877 67 A HA -0.377 3.950 4.320 0.012 0.000 0.216 67 A C 1.848 179.415 177.584 -0.029 0.000 1.186 67 A CA 3.467 55.493 52.037 -0.018 0.000 0.620 67 A CB -0.961 18.039 19.000 -0.000 0.000 0.822 67 A HN -0.366 7.736 8.150 -0.080 0.000 0.443 68 D N -0.771 119.591 120.400 -0.064 0.000 2.144 68 D HA -0.187 4.463 4.640 0.016 0.000 0.200 68 D C 2.501 178.745 176.300 -0.093 0.000 0.978 68 D CA 3.442 57.422 54.000 -0.033 0.000 0.833 68 D CB -0.437 40.401 40.800 0.064 0.000 0.961 68 D HN -0.399 7.913 8.370 -0.097 0.000 0.470 69 L N -0.866 120.219 121.223 -0.229 0.000 1.970 69 L HA -0.398 3.789 4.340 -0.256 0.000 0.212 69 L C 1.896 178.727 176.870 -0.065 0.000 1.071 69 L CA 3.660 58.324 54.840 -0.293 0.000 0.751 69 L CB -0.156 41.419 42.059 -0.806 0.000 0.889 69 L HN 0.010 8.050 8.230 -0.315 0.000 0.432 70 V N -4.110 115.837 119.914 0.055 0.000 2.343 70 V HA -0.577 3.645 4.120 0.169 0.000 0.247 70 V C 1.335 177.466 176.094 0.062 0.000 1.051 70 V CA 4.226 66.598 62.300 0.119 0.000 1.036 70 V CB -0.537 31.362 31.823 0.126 0.000 0.654 70 V HN -0.144 8.067 8.190 0.034 0.000 0.451 71 N N 0.349 119.072 118.700 0.038 0.000 2.043 71 N HA -0.454 4.311 4.740 0.043 0.000 0.193 71 N C 1.506 177.043 175.510 0.044 0.000 1.037 71 N CA 3.564 56.637 53.050 0.038 0.000 0.851 71 N CB 0.286 38.792 38.487 0.031 0.000 1.027 71 N HN -0.347 8.048 8.380 0.024 0.000 0.422 72 A N -0.185 122.655 122.820 0.033 0.000 1.883 72 A HA -0.262 4.087 4.320 0.048 0.000 0.217 72 A C 2.033 179.660 177.584 0.072 0.000 1.186 72 A CA 2.679 54.741 52.037 0.043 0.000 0.624 72 A CB -0.319 18.694 19.000 0.022 0.000 0.822 72 A HN 0.287 8.337 8.150 0.013 0.108 0.444 73 Q N -2.533 117.310 119.800 0.072 0.000 2.172 73 Q HA -0.200 4.252 4.340 0.186 0.000 0.200 73 Q C 2.180 178.292 176.000 0.187 0.000 0.964 73 Q CA 1.745 57.622 55.803 0.123 0.000 0.855 73 Q CB -0.144 28.592 28.738 -0.003 0.000 0.918 73 Q HN -0.340 7.956 8.270 0.043 0.000 0.444 74 K N -0.640 119.834 120.400 0.124 0.000 1.984 74 K HA -0.127 4.284 4.320 0.151 0.000 0.209 74 K C 0.675 177.336 176.600 0.102 0.000 1.046 74 K CA 2.088 58.445 56.287 0.118 0.000 0.934 74 K CB 0.784 33.330 32.500 0.078 0.000 0.717 74 K HN -0.286 8.018 8.250 0.090 0.000 0.438 75 D N -1.533 118.913 120.400 0.077 0.000 2.330 75 D HA 0.141 4.817 4.640 0.059 0.000 0.249 75 D C -1.664 174.668 176.300 0.053 0.000 1.306 75 D CA -0.372 53.663 54.000 0.059 0.000 0.956 75 D CB 0.151 40.978 40.800 0.045 0.000 1.261 75 D HN -0.113 8.300 8.370 0.072 0.000 0.544 76 S N 1.506 117.240 115.700 0.056 0.000 2.607 76 S HA 0.308 4.802 4.470 0.040 0.000 0.273 76 S C -1.227 173.398 174.600 0.042 0.000 1.148 76 S CA -0.399 57.829 58.200 0.048 0.000 0.833 76 S CB 1.355 64.587 63.200 0.054 0.000 1.130 76 S HN 0.007 8.354 8.310 0.063 0.000 0.470 77 M N 2.612 122.232 119.600 0.034 0.000 2.457 77 M HA 0.336 4.832 4.480 0.027 0.000 0.300 77 M C -1.810 174.506 176.300 0.026 0.000 1.141 77 M CA -0.320 54.996 55.300 0.027 0.000 0.901 77 M CB 1.868 34.480 32.600 0.020 0.000 1.687 77 M HN 0.058 8.368 8.290 0.033 0.000 0.449 78 Q N 0.846 120.660 119.800 0.024 0.000 2.511 78 Q HA 0.306 4.659 4.340 0.021 0.000 0.289 78 Q C -1.749 174.261 176.000 0.017 0.000 1.021 78 Q CA -0.712 55.104 55.803 0.022 0.000 0.785 78 Q CB 1.800 30.555 28.738 0.029 0.000 1.472 78 Q HN 0.175 8.458 8.270 0.022 0.000 0.411 79 D N 1.231 121.641 120.400 0.016 0.000 2.346 79 D HA 0.216 4.863 4.640 0.011 0.000 0.255 79 D C -0.804 175.504 176.300 0.013 0.000 1.276 79 D CA 0.573 54.581 54.000 0.012 0.000 0.941 79 D CB 0.644 41.450 40.800 0.010 0.000 1.199 79 D HN 0.141 8.521 8.370 0.017 0.000 0.537 80 E N 2.066 122.274 120.200 0.013 0.000 3.582 80 E HA 0.337 4.694 4.350 0.013 0.000 0.217 80 E C -0.395 176.211 176.600 0.011 0.000 1.092 80 E CA -0.445 55.963 56.400 0.013 0.000 1.365 80 E CB -0.241 29.470 29.700 0.017 0.000 1.278 80 E HN 0.254 8.622 8.360 0.013 0.000 0.439 81 S N 0.332 116.038 115.700 0.009 0.000 2.335 81 S HA -0.129 4.345 4.470 0.006 0.000 0.216 81 S C 0.773 175.378 174.600 0.007 0.000 1.032 81 S CA 1.055 59.259 58.200 0.007 0.000 1.000 81 S CB 0.236 63.440 63.200 0.006 0.000 0.928 81 S HN -0.273 8.042 8.310 0.009 0.000 0.434 82 S N 2.351 118.055 115.700 0.007 0.000 3.483 82 S HA 0.043 4.517 4.470 0.006 0.000 0.274 82 S C -1.283 173.322 174.600 0.008 0.000 1.289 82 S CA -0.384 57.820 58.200 0.007 0.000 0.938 82 S CB -0.189 63.014 63.200 0.006 0.000 1.453 82 S HN 0.046 8.360 8.310 0.007 0.000 0.494 83 Q N 4.900 124.706 119.800 0.009 0.000 2.245 83 Q HA 0.213 4.560 4.340 0.011 0.000 0.256 83 Q C 0.473 176.478 176.000 0.009 0.000 0.942 83 Q CA -0.544 55.265 55.803 0.010 0.000 0.896 83 Q CB 1.812 30.557 28.738 0.012 0.000 1.272 83 Q HN -0.273 8.002 8.270 0.008 0.000 0.442 84 T N 2.414 116.973 114.554 0.009 0.000 2.997 84 T HA 0.149 4.503 4.350 0.007 0.000 0.311 84 T C 0.596 175.301 174.700 0.008 0.000 1.079 84 T CA -0.771 61.334 62.100 0.008 0.000 0.982 84 T CB -0.030 68.842 68.868 0.008 0.000 1.032 84 T HN 0.369 8.615 8.240 0.010 0.000 0.581 85 S N 7.066 122.771 115.700 0.007 0.000 4.120 85 S HA -0.032 4.443 4.470 0.008 0.000 0.215 85 S C -1.005 173.598 174.600 0.005 0.000 1.347 85 S CA 0.120 58.325 58.200 0.007 0.000 0.889 85 S CB -0.721 62.483 63.200 0.007 0.000 1.585 85 S HN 0.482 8.796 8.310 0.007 0.000 0.447 86 L N 3.635 124.862 121.223 0.005 0.000 2.409 86 L HA 0.400 4.742 4.340 0.003 0.000 0.262 86 L C -1.165 175.707 176.870 0.004 0.000 0.992 86 L CA -0.778 54.064 54.840 0.004 0.000 0.817 86 L CB 3.682 45.743 42.059 0.004 0.000 1.350 86 L HN -0.280 7.906 8.230 0.007 0.048 0.411 87 Q N 1.709 121.510 119.800 0.002 0.000 2.534 87 Q HA 0.326 4.667 4.340 0.001 0.000 0.290 87 Q C -1.698 174.301 176.000 -0.001 0.000 0.991 87 Q CA -0.747 55.056 55.803 0.001 0.000 0.783 87 Q CB 2.503 31.240 28.738 -0.001 0.000 1.470 87 Q HN 0.052 8.323 8.270 0.002 0.000 0.406 88 K N -0.808 119.590 120.400 -0.002 0.000 2.358 88 K HA 0.083 4.401 4.320 -0.002 0.000 0.200 88 K C -0.802 175.794 176.600 -0.006 0.000 1.030 88 K CA 0.139 56.424 56.287 -0.003 0.000 1.097 88 K CB 0.770 33.269 32.500 -0.002 0.000 0.862 88 K HN 0.358 8.607 8.250 -0.002 0.000 0.534 89 E N 0.455 120.651 120.200 -0.007 0.000 2.398 89 E HA -0.074 4.269 4.350 -0.012 0.000 0.263 89 E C -0.220 176.374 176.600 -0.009 0.000 1.046 89 E CA -0.004 56.390 56.400 -0.010 0.000 0.908 89 E CB 0.761 30.454 29.700 -0.012 0.000 0.963 89 E HN -0.377 7.979 8.360 -0.006 0.000 0.431 90 I N 1.505 122.069 120.570 -0.010 0.000 2.638 90 I HA 0.105 4.270 4.170 -0.007 0.000 0.286 90 I C 0.777 176.889 176.117 -0.008 0.000 1.088 90 I CA -0.031 61.264 61.300 -0.008 0.000 1.397 90 I CB 1.005 39.000 38.000 -0.009 0.000 1.414 90 I HN -0.091 8.112 8.210 -0.012 0.000 0.566 91 S N 7.372 123.068 115.700 -0.007 0.000 4.087 91 S HA 0.134 4.600 4.470 -0.007 0.000 0.213 91 S C 0.827 175.422 174.600 -0.007 0.000 1.415 91 S CA -1.016 57.180 58.200 -0.006 0.000 0.893 91 S CB -1.038 62.159 63.200 -0.005 0.000 1.529 91 S HN 0.399 8.705 8.310 -0.006 0.000 0.457 92 T N 3.504 118.053 114.554 -0.009 0.000 2.962 92 T HA -0.284 4.061 4.350 -0.008 0.000 0.270 92 T C 1.042 175.737 174.700 -0.008 0.000 1.088 92 T CA 2.560 64.655 62.100 -0.009 0.000 1.127 92 T CB 0.270 69.131 68.868 -0.011 0.000 0.883 92 T HN -0.243 7.943 8.240 -0.010 0.048 0.493 93 E N 1.341 121.537 120.200 -0.008 0.000 2.150 93 E HA -0.251 4.095 4.350 -0.007 0.000 0.193 93 E C 2.083 178.680 176.600 -0.005 0.000 0.985 93 E CA 2.611 59.007 56.400 -0.006 0.000 0.814 93 E CB -0.505 29.191 29.700 -0.006 0.000 0.752 93 E HN 0.136 8.460 8.360 -0.008 0.031 0.466 94 E N -0.486 119.711 120.200 -0.005 0.000 2.150 94 E HA -0.257 4.091 4.350 -0.003 0.000 0.193 94 E C 2.287 178.885 176.600 -0.004 0.000 0.985 94 E CA 2.551 58.949 56.400 -0.004 0.000 0.814 94 E CB -0.367 29.331 29.700 -0.003 0.000 0.752 94 E HN -0.484 7.873 8.360 -0.005 0.000 0.466 95 Q N -1.676 118.121 119.800 -0.004 0.000 2.291 95 Q HA -0.205 4.133 4.340 -0.004 0.000 0.206 95 Q C 2.630 178.627 176.000 -0.004 0.000 0.976 95 Q CA 1.951 57.752 55.803 -0.004 0.000 0.875 95 Q CB -0.575 28.160 28.738 -0.005 0.000 0.927 95 Q HN -0.442 7.728 8.270 -0.005 0.098 0.450 96 L N -2.289 118.931 121.223 -0.004 0.000 2.265 96 L HA -0.235 4.103 4.340 -0.004 0.000 0.215 96 L C 1.719 178.587 176.870 -0.003 0.000 1.117 96 L CA 1.846 56.684 54.840 -0.004 0.000 0.782 96 L CB -1.559 40.498 42.059 -0.004 0.000 0.914 96 L HN -0.641 7.549 8.230 -0.004 0.037 0.441 97 R N -1.809 118.689 120.500 -0.003 0.000 2.200 97 R HA -0.358 3.981 4.340 -0.002 0.000 0.234 97 R C 1.091 177.390 176.300 -0.002 0.000 1.127 97 R CA 2.597 58.696 56.100 -0.002 0.000 0.989 97 R CB -0.735 29.564 30.300 -0.002 0.000 0.869 97 R HN -0.390 7.839 8.270 -0.003 0.039 0.459 98 R N -2.635 117.864 120.500 -0.002 0.000 2.148 98 R HA -0.172 4.167 4.340 -0.002 0.000 0.227 98 R C 1.577 177.876 176.300 -0.002 0.000 1.103 98 R CA 1.959 58.058 56.100 -0.002 0.000 0.983 98 R CB -0.228 30.070 30.300 -0.003 0.000 0.874 98 R HN -0.516 7.708 8.270 -0.003 0.045 0.451 99 L N -1.820 119.401 121.223 -0.002 0.000 2.127 99 L HA 0.031 4.370 4.340 -0.002 0.000 0.203 99 L C 0.512 177.380 176.870 -0.002 0.000 1.080 99 L CA 0.334 55.173 54.840 -0.002 0.000 0.768 99 L CB 0.488 42.546 42.059 -0.003 0.000 0.924 99 L HN -0.332 7.746 8.230 -0.003 0.150 0.444 100 Q N -1.371 118.428 119.800 -0.002 0.000 2.320 100 Q HA -0.242 4.097 4.340 -0.001 0.000 0.262 100 Q C 0.318 176.317 176.000 -0.001 0.000 1.225 100 Q CA 0.901 56.703 55.803 -0.001 0.000 0.916 100 Q CB -1.072 27.665 28.738 -0.001 0.000 1.417 100 Q HN -0.628 7.641 8.270 -0.002 0.000 0.462 101 E N 3.608 123.807 120.200 -0.001 0.000 2.152 101 E HA -0.254 4.095 4.350 -0.001 0.000 0.192 101 E C 0.724 177.324 176.600 -0.001 0.000 0.983 101 E CA 1.329 57.728 56.400 -0.001 0.000 0.818 101 E CB 0.293 29.993 29.700 -0.001 0.000 0.758 101 E HN 0.131 8.490 8.360 -0.001 0.000 0.467 102 E N 1.374 121.573 120.200 -0.001 0.000 1.932 102 E HA 0.036 4.386 4.350 -0.001 0.000 0.275 102 E C -1.036 175.563 176.600 -0.001 0.000 1.159 102 E CA -0.132 56.267 56.400 -0.001 0.000 0.905 102 E CB -0.599 29.101 29.700 -0.001 0.000 1.059 102 E HN -0.373 7.986 8.360 -0.001 0.000 0.400 103 K N 3.741 124.140 120.400 -0.001 0.000 2.527 103 K HA 0.194 4.513 4.320 -0.001 0.000 0.260 103 K C -1.120 175.479 176.600 -0.001 0.000 0.937 103 K CA -0.625 55.662 56.287 -0.001 0.000 0.826 103 K CB 1.005 33.505 32.500 -0.001 0.000 1.359 103 K HN 0.004 8.254 8.250 -0.001 0.000 0.434 104 L N 0.000 121.223 121.223 -0.000 0.000 2.949 104 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 104 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 104 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 104 L HN 0.000 8.230 8.230 -0.000 0.000 0.502