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 2h7b_1_A DATA FIRST_RESID -1 DATA SEQUENCE GSARQLSKLK RFLTTLQQFG NDISPEIGER VRTLVLGLVN STLTIEEFHS DATA SEQUENCE KLQEATNFPL RPFVIPFLKA NLPLLQRELL HAARLAKQNP AQYLAQHEQL DATA SEQUENCE LLDAS 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 3.949 3.960 -0.019 0.000 0.244 -1 G C 0.000 174.886 174.900 -0.023 0.000 0.946 -1 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 0 S N -0.481 115.203 115.700 -0.026 0.000 2.384 0 S HA 0.280 4.731 4.470 -0.031 0.000 0.227 0 S C -0.370 174.209 174.600 -0.035 0.000 1.257 0 S CA -0.683 57.498 58.200 -0.031 0.000 1.249 0 S CB 0.755 63.935 63.200 -0.033 0.000 1.018 0 S HN -0.048 8.247 8.310 -0.024 0.000 0.478 1 A N 1.559 124.360 122.820 -0.032 0.000 1.896 1 A HA -0.028 4.270 4.320 -0.037 0.000 0.213 1 A C 1.300 178.862 177.584 -0.037 0.000 1.306 1 A CA 0.654 52.670 52.037 -0.034 0.000 0.626 1 A CB 0.592 19.575 19.000 -0.029 0.000 0.994 1 A HN -0.052 8.026 8.150 -0.029 0.054 0.475 2 R N -1.473 119.007 120.500 -0.033 0.000 2.096 2 R HA -0.274 4.046 4.340 -0.033 0.000 0.240 2 R C 2.747 179.025 176.300 -0.037 0.000 1.139 2 R CA 2.785 58.865 56.100 -0.033 0.000 0.952 2 R CB -0.748 29.535 30.300 -0.028 0.000 0.854 2 R HN 0.184 8.436 8.270 -0.030 0.000 0.436 3 Q N -1.576 118.201 119.800 -0.038 0.000 2.181 3 Q HA -0.204 4.112 4.340 -0.039 0.000 0.205 3 Q C 1.614 177.579 176.000 -0.057 0.000 0.980 3 Q CA 2.426 58.203 55.803 -0.043 0.000 0.862 3 Q CB -0.953 27.760 28.738 -0.041 0.000 0.905 3 Q HN 0.311 8.560 8.270 -0.035 0.000 0.429 4 L N -2.683 118.503 121.223 -0.062 0.000 2.567 4 L HA 0.109 4.389 4.340 -0.099 0.000 0.225 4 L C 0.818 177.637 176.870 -0.085 0.000 1.119 4 L CA -0.275 54.515 54.840 -0.083 0.000 0.871 4 L CB 0.043 42.054 42.059 -0.079 0.000 1.036 4 L HN -0.625 7.449 8.230 -0.053 0.124 0.459 5 S N 0.036 115.699 115.700 -0.061 0.000 2.507 5 S HA -0.304 4.137 4.470 -0.049 0.000 0.235 5 S C 0.741 175.315 174.600 -0.043 0.000 0.988 5 S CA 3.109 61.281 58.200 -0.048 0.000 0.944 5 S CB -0.290 62.889 63.200 -0.034 0.000 0.762 5 S HN -0.250 7.818 8.310 -0.053 0.210 0.526 6 K N 1.846 122.212 120.400 -0.057 0.000 2.173 6 K HA -0.243 4.063 4.320 -0.024 0.000 0.207 6 K C 1.770 178.342 176.600 -0.047 0.000 1.046 6 K CA 2.904 59.162 56.287 -0.049 0.000 0.929 6 K CB -0.187 32.273 32.500 -0.067 0.000 0.720 6 K HN -0.579 7.561 8.250 -0.066 0.070 0.453 7 L N -2.699 118.462 121.223 -0.103 0.000 2.416 7 L HA 0.027 4.325 4.340 -0.069 0.000 0.216 7 L C 0.483 177.372 176.870 0.030 0.000 1.098 7 L CA 0.958 55.731 54.840 -0.111 0.000 0.840 7 L CB -0.458 41.373 42.059 -0.379 0.000 0.981 7 L HN -0.678 7.449 8.230 -0.129 0.025 0.462 8 K N 0.953 121.352 120.400 -0.001 0.000 2.000 8 K HA -0.475 3.860 4.320 0.024 0.000 0.218 8 K C 2.104 178.747 176.600 0.072 0.000 1.053 8 K CA 3.967 60.269 56.287 0.026 0.000 0.946 8 K CB -0.284 32.216 32.500 -0.001 0.000 0.723 8 K HN -0.475 7.624 8.250 -0.040 0.127 0.446 9 R N -3.835 116.706 120.500 0.069 0.000 2.115 9 R HA -0.357 4.013 4.340 0.050 0.000 0.239 9 R C 2.255 178.623 176.300 0.114 0.000 1.133 9 R CA 3.031 59.175 56.100 0.075 0.000 0.935 9 R CB -0.521 29.817 30.300 0.064 0.000 0.853 9 R HN -0.773 7.525 8.270 0.047 0.000 0.433 10 F N 0.489 120.452 119.950 0.022 0.000 2.091 10 F HA -0.355 4.200 4.527 0.047 0.000 0.299 10 F C 1.749 177.596 175.800 0.078 0.000 1.103 10 F CA 2.980 61.011 58.000 0.053 0.000 1.228 10 F CB 0.042 39.086 39.000 0.073 0.000 0.984 10 F HN -0.603 7.863 8.300 0.277 0.000 0.477 11 L N -1.400 120.002 121.223 0.298 0.000 1.989 11 L HA -0.427 4.065 4.340 0.254 0.000 0.211 11 L C 2.028 178.935 176.870 0.062 0.000 1.071 11 L CA 3.467 58.428 54.840 0.201 0.000 0.749 11 L CB -1.199 40.978 42.059 0.196 0.000 0.890 11 L HN 0.581 9.026 8.230 0.357 0.000 0.431 12 T N 1.054 115.642 114.554 0.057 0.000 2.607 12 T HA -0.452 4.002 4.350 0.062 -0.066 0.267 12 T C 2.300 177.012 174.700 0.021 0.000 1.049 12 T CA 4.775 66.903 62.100 0.046 0.000 1.162 12 T CB -0.279 68.618 68.868 0.048 0.000 0.863 12 T HN 0.307 8.593 8.240 0.076 0.000 0.424 13 T N 3.026 117.565 114.554 -0.024 0.000 2.833 13 T HA -0.318 4.045 4.350 0.023 0.000 0.269 13 T C 1.887 176.546 174.700 -0.069 0.000 1.054 13 T CA 3.733 65.808 62.100 -0.041 0.000 1.135 13 T CB -0.038 68.771 68.868 -0.097 0.000 0.869 13 T HN -0.285 7.939 8.240 -0.027 0.000 0.466 14 L N 1.407 122.510 121.223 -0.200 0.000 2.046 14 L HA -0.408 3.786 4.340 -0.245 0.000 0.208 14 L C 0.972 177.833 176.870 -0.014 0.000 1.077 14 L CA 3.195 57.907 54.840 -0.215 0.000 0.747 14 L CB -0.047 41.797 42.059 -0.358 0.000 0.896 14 L HN 0.086 7.964 8.230 -0.241 0.207 0.432 15 Q N -4.654 115.166 119.800 0.032 0.000 2.212 15 Q HA -0.290 4.095 4.340 0.074 0.000 0.199 15 Q C 2.564 178.610 176.000 0.077 0.000 0.950 15 Q CA 2.123 57.970 55.803 0.074 0.000 0.863 15 Q CB -0.083 28.715 28.738 0.100 0.000 0.944 15 Q HN -0.045 8.237 8.270 0.021 0.000 0.465 16 Q N -0.687 119.165 119.800 0.086 0.000 2.049 16 Q HA -0.170 4.225 4.340 0.091 0.000 0.198 16 Q C 2.173 178.238 176.000 0.110 0.000 0.971 16 Q CA 2.797 58.660 55.803 0.101 0.000 0.833 16 Q CB 0.354 29.157 28.738 0.108 0.000 0.896 16 Q HN -0.121 8.106 8.270 0.071 0.085 0.434 17 F N -1.333 118.600 119.950 -0.028 0.000 2.776 17 F HA 0.110 4.625 4.527 -0.019 0.000 0.300 17 F C 1.554 177.337 175.800 -0.029 0.000 1.116 17 F CA 0.103 58.084 58.000 -0.031 0.000 1.375 17 F CB 0.568 39.538 39.000 -0.049 0.000 1.109 17 F HN 0.552 8.874 8.300 0.225 0.113 0.585 18 G N -0.113 108.736 108.800 0.081 0.000 2.479 18 G HA2 -0.399 3.597 3.960 0.060 0.000 0.220 18 G HA3 -0.399 3.626 3.960 0.041 -0.040 0.220 18 G C 0.867 175.753 174.900 -0.023 0.000 1.115 18 G CA 1.959 47.082 45.100 0.038 0.000 0.757 18 G HN -0.257 7.921 8.290 0.094 0.168 0.560 19 N N -1.715 116.939 118.700 -0.076 0.000 2.463 19 N HA -0.087 4.613 4.740 -0.066 0.000 0.181 19 N C -0.030 175.377 175.510 -0.171 0.000 1.078 19 N CA 0.926 53.915 53.050 -0.103 0.000 0.902 19 N CB -0.026 38.404 38.487 -0.095 0.000 0.970 19 N HN -0.562 7.724 8.380 -0.076 0.049 0.451 20 D N -0.287 119.937 120.400 -0.293 0.000 2.149 20 D HA -0.084 4.367 4.640 -0.316 0.000 0.206 20 D C 1.970 178.178 176.300 -0.153 0.000 0.967 20 D CA 1.930 55.705 54.000 -0.375 0.000 0.848 20 D CB 0.985 41.195 40.800 -0.983 0.000 0.998 20 D HN -0.182 7.807 8.370 -0.309 0.195 0.474 21 I N -1.417 119.120 120.570 -0.056 0.000 2.248 21 I HA -0.292 3.900 4.170 0.037 0.000 0.248 21 I C -0.763 175.345 176.117 -0.014 0.000 1.107 21 I CA 1.920 63.226 61.300 0.011 0.000 1.373 21 I CB 0.677 38.702 38.000 0.042 0.000 1.055 21 I HN -0.755 7.427 8.210 -0.046 0.000 0.418 22 S N -6.878 108.803 115.700 -0.031 0.000 2.710 22 S HA 0.151 4.601 4.470 -0.033 0.000 0.274 22 S C -2.752 171.829 174.600 -0.033 0.000 1.029 22 S CA -1.566 56.617 58.200 -0.028 0.000 0.864 22 S CB -0.267 62.925 63.200 -0.013 0.000 1.103 22 S HN -0.822 7.448 8.310 -0.043 0.014 0.460 23 P HA 0.097 4.495 4.420 -0.036 0.000 0.214 23 P C 1.208 178.495 177.300 -0.022 0.000 1.162 23 P CA 1.953 65.035 63.100 -0.030 0.000 0.874 23 P CB 0.439 32.123 31.700 -0.027 0.000 0.784 24 E N -0.074 120.116 120.200 -0.017 0.000 2.002 24 E HA -0.396 3.945 4.350 -0.015 0.000 0.205 24 E C 2.172 178.765 176.600 -0.011 0.000 1.020 24 E CA 2.973 59.365 56.400 -0.014 0.000 0.856 24 E CB -1.398 28.295 29.700 -0.012 0.000 0.788 24 E HN 0.372 8.722 8.360 -0.017 0.000 0.477 25 I N 0.471 121.037 120.570 -0.008 0.000 2.315 25 I HA -0.383 3.785 4.170 -0.004 0.000 0.251 25 I C 1.441 177.561 176.117 0.004 0.000 1.125 25 I CA 1.785 63.084 61.300 -0.001 0.000 1.392 25 I CB -0.639 37.364 38.000 0.004 0.000 1.065 25 I HN 0.165 8.370 8.210 -0.007 0.000 0.424 26 G N -1.187 107.609 108.800 -0.005 0.000 2.552 26 G HA2 -0.443 3.554 3.960 0.000 0.000 0.216 26 G HA3 -0.443 3.575 3.960 -0.023 -0.071 0.216 26 G C 0.648 175.546 174.900 -0.003 0.000 1.240 26 G CA 2.192 47.287 45.100 -0.008 0.000 0.796 26 G HN -0.480 7.709 8.290 -0.012 0.093 0.568 27 E N 1.487 121.680 120.200 -0.012 0.000 2.130 27 E HA -0.508 3.831 4.350 -0.018 0.000 0.196 27 E C 2.375 178.976 176.600 0.002 0.000 0.998 27 E CA 2.614 59.007 56.400 -0.013 0.000 0.806 27 E CB -0.547 29.141 29.700 -0.019 0.000 0.738 27 E HN 0.051 8.401 8.360 -0.018 0.000 0.459 28 R N -0.387 120.117 120.500 0.006 0.000 2.064 28 R HA -0.260 4.090 4.340 0.015 0.000 0.228 28 R C 2.297 178.624 176.300 0.045 0.000 1.144 28 R CA 3.158 59.268 56.100 0.016 0.000 0.932 28 R CB -0.170 30.130 30.300 -0.001 0.000 0.833 28 R HN -0.399 7.858 8.270 -0.000 0.013 0.429 29 V N 0.061 120.005 119.914 0.050 0.000 2.233 29 V HA -0.594 3.597 4.120 0.119 0.000 0.252 29 V C 1.675 177.837 176.094 0.114 0.000 1.063 29 V CA 4.898 67.254 62.300 0.094 0.000 1.032 29 V CB -0.528 31.344 31.823 0.081 0.000 0.645 29 V HN 0.428 8.521 8.190 0.032 0.115 0.446 30 R N -2.866 117.677 120.500 0.072 0.000 2.073 30 R HA -0.357 4.034 4.340 0.086 0.000 0.234 30 R C 2.406 178.740 176.300 0.057 0.000 1.134 30 R CA 3.515 59.652 56.100 0.062 0.000 0.952 30 R CB -0.927 29.386 30.300 0.020 0.000 0.850 30 R HN -0.057 8.243 8.270 0.050 0.000 0.433 31 T N 2.902 117.482 114.554 0.044 0.000 2.607 31 T HA -0.401 3.958 4.350 0.015 0.000 0.267 31 T C 2.354 177.107 174.700 0.088 0.000 1.049 31 T CA 4.327 66.452 62.100 0.041 0.000 1.162 31 T CB -0.105 68.781 68.868 0.030 0.000 0.863 31 T HN -0.224 7.870 8.240 0.035 0.168 0.424 32 L N 0.062 121.370 121.223 0.141 0.000 1.976 32 L HA -0.436 4.032 4.340 0.214 0.000 0.209 32 L C 1.704 178.727 176.870 0.256 0.000 1.071 32 L CA 3.235 58.227 54.840 0.254 0.000 0.746 32 L CB -0.971 41.310 42.059 0.369 0.000 0.890 32 L HN 0.295 8.599 8.230 0.123 0.000 0.432 33 V N -1.174 118.892 119.914 0.255 0.000 2.217 33 V HA -0.631 3.523 4.120 0.057 0.000 0.248 33 V C 2.080 178.217 176.094 0.072 0.000 1.050 33 V CA 4.385 66.768 62.300 0.139 0.000 1.007 33 V CB -0.301 31.617 31.823 0.158 0.000 0.639 33 V HN -0.044 8.311 8.190 0.276 0.000 0.452 34 L N -3.097 118.176 121.223 0.084 0.000 2.129 34 L HA -0.446 3.946 4.340 0.086 0.000 0.212 34 L C 2.381 179.281 176.870 0.049 0.000 1.087 34 L CA 2.679 57.561 54.840 0.070 0.000 0.757 34 L CB -1.321 40.765 42.059 0.045 0.000 0.896 34 L HN -0.147 8.141 8.230 0.096 0.000 0.434 35 G N -0.629 108.204 108.800 0.054 0.000 2.552 35 G HA2 -0.280 3.703 3.960 0.038 0.000 0.216 35 G HA3 -0.280 3.793 3.960 0.066 -0.073 0.216 35 G C 1.231 176.154 174.900 0.039 0.000 1.240 35 G CA 1.872 47.002 45.100 0.050 0.000 0.796 35 G HN -0.090 8.044 8.290 0.071 0.198 0.568 36 L N -2.084 119.159 121.223 0.033 0.000 2.261 36 L HA -0.182 4.295 4.340 0.018 -0.126 0.216 36 L C 1.642 178.502 176.870 -0.017 0.000 1.114 36 L CA 1.997 56.835 54.840 -0.003 0.000 0.777 36 L CB -0.917 41.099 42.059 -0.071 0.000 0.910 36 L HN -0.190 8.074 8.230 0.056 0.000 0.440 37 V N -2.444 117.466 119.914 -0.007 0.000 2.244 37 V HA -0.295 3.817 4.120 -0.015 0.000 0.244 37 V C 0.927 177.032 176.094 0.019 0.000 1.042 37 V CA 2.567 64.870 62.300 0.004 0.000 1.006 37 V CB 0.232 32.072 31.823 0.028 0.000 0.641 37 V HN -0.221 7.825 8.190 0.005 0.146 0.446 38 N N -3.800 114.919 118.700 0.033 0.000 2.606 38 N HA 0.103 4.861 4.740 0.030 0.000 0.208 38 N C 0.094 175.621 175.510 0.029 0.000 1.046 38 N CA 0.575 53.646 53.050 0.035 0.000 0.891 38 N CB 1.576 40.094 38.487 0.051 0.000 1.344 38 N HN -0.117 8.286 8.380 0.038 0.000 0.437 39 S N 1.965 117.683 115.700 0.030 0.000 2.596 39 S HA -0.095 4.391 4.470 0.028 0.000 0.260 39 S C -0.346 174.272 174.600 0.029 0.000 1.336 39 S CA 0.668 58.886 58.200 0.029 0.000 0.993 39 S CB 0.877 64.094 63.200 0.029 0.000 0.923 39 S HN -0.662 7.668 8.310 0.033 0.000 0.567 40 T N 5.265 119.837 114.554 0.030 0.000 2.978 40 T HA -0.092 4.275 4.350 0.028 0.000 0.278 40 T C -1.171 173.553 174.700 0.040 0.000 0.945 40 T CA 1.520 63.638 62.100 0.031 0.000 1.070 40 T CB -0.523 68.362 68.868 0.028 0.000 0.948 40 T HN 0.245 8.502 8.240 0.029 0.000 0.617 41 L N 6.756 128.005 121.223 0.045 0.000 2.376 41 L HA 0.379 4.761 4.340 0.069 0.000 0.258 41 L C -0.939 175.971 176.870 0.067 0.000 1.013 41 L CA -0.525 54.354 54.840 0.066 0.000 0.822 41 L CB 4.170 46.279 42.059 0.084 0.000 1.388 41 L HN -0.498 7.753 8.230 0.036 0.000 0.413 42 T N 0.165 114.777 114.554 0.097 0.000 2.924 42 T HA 0.323 4.714 4.350 0.067 0.000 0.291 42 T C 0.819 175.621 174.700 0.171 0.000 1.045 42 T CA -2.911 59.248 62.100 0.099 0.000 1.015 42 T CB 1.847 70.766 68.868 0.085 0.000 1.103 42 T HN 0.030 8.337 8.240 0.113 0.000 0.496 43 I N 3.748 124.413 120.570 0.158 0.000 2.113 43 I HA -0.470 3.909 4.170 0.349 0.000 0.242 43 I C 1.411 177.754 176.117 0.376 0.000 1.064 43 I CA 3.398 64.870 61.300 0.287 0.000 1.320 43 I CB -0.443 37.670 38.000 0.188 0.000 1.028 43 I HN 0.558 8.828 8.210 0.100 0.000 0.406 44 E N -0.247 120.082 120.200 0.214 0.000 2.033 44 E HA -0.527 3.917 4.350 0.158 0.000 0.199 44 E C 2.048 178.786 176.600 0.229 0.000 1.011 44 E CA 3.567 60.078 56.400 0.185 0.000 0.815 44 E CB -0.262 29.505 29.700 0.111 0.000 0.755 44 E HN -0.168 8.285 8.360 0.156 0.000 0.451 45 E N -1.382 118.930 120.200 0.187 0.000 2.085 45 E HA -0.284 4.134 4.350 0.112 0.000 0.194 45 E C 1.781 178.483 176.600 0.169 0.000 0.994 45 E CA 2.643 59.133 56.400 0.150 0.000 0.801 45 E CB -0.734 29.042 29.700 0.126 0.000 0.743 45 E HN -0.012 8.448 8.360 0.167 0.000 0.453 46 F N -2.158 117.852 119.950 0.100 0.000 2.451 46 F HA -0.257 4.314 4.527 0.073 0.000 0.299 46 F C 0.963 176.838 175.800 0.124 0.000 1.101 46 F CA 2.335 60.395 58.000 0.100 0.000 1.436 46 F CB 0.094 39.158 39.000 0.106 0.000 1.074 46 F HN 0.071 8.545 8.300 0.404 0.068 0.553 47 H N -1.280 117.632 119.070 -0.264 0.000 2.562 47 H HA -0.026 4.096 4.556 -0.725 0.000 0.267 47 H C 1.451 176.656 175.328 -0.205 0.000 0.959 47 H CA 1.770 57.602 56.048 -0.361 0.000 1.204 47 H CB 0.369 30.082 29.762 -0.081 0.000 1.430 47 H HN -0.020 8.223 8.280 0.244 0.183 0.545 48 S N 1.118 116.695 115.700 -0.205 0.000 2.311 48 S HA -0.298 3.981 4.470 -0.318 0.000 0.209 48 S C 1.805 176.278 174.600 -0.211 0.000 1.029 48 S CA 3.351 61.429 58.200 -0.203 0.000 0.968 48 S CB 0.159 63.343 63.200 -0.026 0.000 0.946 48 S HN -0.242 7.896 8.310 -0.017 0.162 0.450 49 K N 1.620 121.944 120.400 -0.126 0.000 2.089 49 K HA -0.336 4.093 4.320 -0.079 -0.157 0.210 49 K C 2.438 178.953 176.600 -0.141 0.000 1.048 49 K CA 3.336 59.564 56.287 -0.099 0.000 0.926 49 K CB -0.238 32.234 32.500 -0.046 0.000 0.714 49 K HN -0.753 7.451 8.250 -0.077 0.000 0.448 50 L N -1.407 119.684 121.223 -0.220 0.000 2.012 50 L HA -0.400 3.853 4.340 -0.144 0.000 0.210 50 L C 1.264 178.002 176.870 -0.221 0.000 1.073 50 L CA 3.754 58.453 54.840 -0.235 0.000 0.748 50 L CB -0.332 41.481 42.059 -0.410 0.000 0.891 50 L HN -0.413 7.655 8.230 -0.262 0.004 0.431 51 Q N -0.968 118.641 119.800 -0.320 0.000 2.152 51 Q HA -0.370 3.825 4.340 -0.241 0.000 0.206 51 Q C 1.089 176.994 176.000 -0.158 0.000 0.985 51 Q CA 2.574 58.207 55.803 -0.283 0.000 0.863 51 Q CB -0.393 28.081 28.738 -0.439 0.000 0.904 51 Q HN -0.327 7.610 8.270 -0.422 0.080 0.422 52 E N -6.259 113.858 120.200 -0.138 0.000 2.479 52 E HA -0.075 4.234 4.350 -0.069 0.000 0.193 52 E C -0.235 176.330 176.600 -0.058 0.000 1.049 52 E CA 0.039 56.390 56.400 -0.082 0.000 0.870 52 E CB 0.100 29.757 29.700 -0.071 0.000 0.944 52 E HN -0.445 7.716 8.360 -0.166 0.099 0.492 53 A N 0.485 123.265 122.820 -0.068 0.000 1.901 53 A HA 0.082 4.383 4.320 -0.032 0.000 0.210 53 A C 0.503 178.073 177.584 -0.024 0.000 1.208 53 A CA 0.874 52.886 52.037 -0.042 0.000 0.644 53 A CB 1.024 19.997 19.000 -0.045 0.000 0.863 53 A HN -0.356 7.511 8.150 -0.098 0.225 0.454 54 T N -0.794 113.743 114.554 -0.028 0.000 2.817 54 T HA -0.010 4.344 4.350 0.006 0.000 0.293 54 T C -0.118 174.596 174.700 0.024 0.000 0.964 54 T CA -0.509 61.591 62.100 -0.001 0.000 1.085 54 T CB 1.271 70.140 68.868 0.001 0.000 0.921 54 T HN -0.051 8.052 8.240 -0.055 0.104 0.502 55 N N 5.930 124.660 118.700 0.049 0.000 2.204 55 N HA -0.308 4.484 4.740 0.088 0.000 0.232 55 N C -0.037 175.611 175.510 0.230 0.000 1.340 55 N CA 0.384 53.503 53.050 0.114 0.000 0.883 55 N CB 0.010 38.571 38.487 0.123 0.000 1.109 55 N HN 0.054 8.453 8.380 0.032 0.000 0.470 56 F N -4.545 115.391 119.950 -0.024 0.000 2.108 56 F HA -0.264 4.249 4.527 -0.025 0.000 0.301 56 F C -1.845 173.931 175.800 -0.040 0.000 0.189 56 F CA 0.215 58.198 58.000 -0.028 0.000 0.866 56 F CB -0.701 38.286 39.000 -0.023 0.000 3.903 56 F HN -0.043 8.474 8.300 0.361 0.000 0.258 57 P HA 0.016 4.408 4.420 -0.046 0.000 0.273 57 P C -1.444 175.857 177.300 0.003 0.000 1.250 57 P CA -0.742 62.337 63.100 -0.036 0.000 0.793 57 P CB 0.793 32.433 31.700 -0.100 0.000 1.011 58 L N 0.213 121.419 121.223 -0.029 0.000 2.653 58 L HA -0.259 4.251 4.340 -0.045 -0.197 0.288 58 L C 0.724 177.567 176.870 -0.044 0.000 1.243 58 L CA 0.981 55.801 54.840 -0.033 0.000 0.906 58 L CB 0.452 42.503 42.059 -0.012 0.000 1.154 58 L HN 0.010 8.217 8.230 -0.039 0.000 0.498 59 R N 6.513 126.976 120.500 -0.062 0.000 2.637 59 R HA 0.212 4.509 4.340 -0.071 0.000 0.269 59 R C -1.676 174.509 176.300 -0.192 0.000 1.089 59 R CA -2.391 53.644 56.100 -0.109 0.000 1.177 59 R CB -1.077 29.141 30.300 -0.138 0.000 1.091 59 R HN 0.217 8.451 8.270 -0.059 0.000 0.540 60 P HA -0.018 4.065 4.420 -0.561 0.000 0.271 60 P C -1.475 175.583 177.300 -0.404 0.000 1.233 60 P CA 0.266 63.091 63.100 -0.458 0.000 0.764 60 P CB -0.114 31.369 31.700 -0.362 0.000 0.825 61 F N 0.737 120.625 119.950 -0.103 0.000 2.448 61 F HA -0.332 4.203 4.527 0.014 0.000 0.366 61 F C -0.901 174.821 175.800 -0.130 0.000 1.110 61 F CA 0.228 58.200 58.000 -0.046 0.000 1.228 61 F CB -2.127 36.916 39.000 0.072 0.000 1.732 61 F HN 0.193 8.110 8.300 -0.638 0.000 0.795 62 V N 0.563 120.528 119.914 0.085 0.000 2.490 62 V HA -0.252 3.890 4.120 0.037 0.000 0.238 62 V C 1.353 177.640 176.094 0.321 0.000 1.056 62 V CA 1.743 64.129 62.300 0.145 0.000 1.075 62 V CB 0.395 32.338 31.823 0.199 0.000 0.746 62 V HN -0.208 8.022 8.190 0.065 0.000 0.479 63 I N -2.484 118.196 120.570 0.183 0.000 2.127 63 I HA -0.204 4.117 4.170 0.252 0.000 0.241 63 I C -0.507 175.748 176.117 0.230 0.000 1.075 63 I CA 3.587 64.988 61.300 0.168 0.000 1.334 63 I CB -2.983 35.010 38.000 -0.012 0.000 1.040 63 I HN 0.089 8.341 8.210 0.071 0.000 0.405 64 P HA -0.061 4.443 4.420 0.140 0.000 0.234 64 P C 1.029 178.492 177.300 0.272 0.000 1.167 64 P CA 1.639 64.865 63.100 0.210 0.000 0.763 64 P CB -0.667 31.160 31.700 0.211 0.000 0.835 65 F N 0.795 120.836 119.950 0.151 0.000 2.025 65 F HA -0.241 4.336 4.527 0.083 0.000 0.291 65 F C 1.909 177.762 175.800 0.088 0.000 1.150 65 F CA 3.304 61.384 58.000 0.134 0.000 1.166 65 F CB 0.152 39.278 39.000 0.210 0.000 0.995 65 F HN -0.714 7.683 8.300 0.509 0.208 0.474 66 L N -2.297 119.090 121.223 0.273 0.000 2.465 66 L HA -0.271 4.031 4.340 -0.064 0.000 0.224 66 L C 1.982 178.828 176.870 -0.039 0.000 1.145 66 L CA 1.783 56.614 54.840 -0.015 0.000 0.834 66 L CB -1.146 40.688 42.059 -0.375 0.000 0.944 66 L HN -0.480 8.056 8.230 0.509 0.000 0.451 67 K N -0.876 119.553 120.400 0.049 0.000 2.147 67 K HA -0.250 4.076 4.320 0.010 0.000 0.205 67 K C 0.924 177.519 176.600 -0.009 0.000 1.049 67 K CA 2.682 58.986 56.287 0.027 0.000 0.936 67 K CB -0.291 32.248 32.500 0.065 0.000 0.722 67 K HN -0.506 7.770 8.250 0.139 0.057 0.446 68 A N -5.425 117.380 122.820 -0.026 0.000 2.390 68 A HA 0.064 4.360 4.320 -0.040 0.000 0.232 68 A C -1.103 176.433 177.584 -0.080 0.000 1.233 68 A CA 0.176 52.182 52.037 -0.052 0.000 0.907 68 A CB 0.857 19.820 19.000 -0.061 0.000 0.967 68 A HN -0.589 7.534 8.150 -0.015 0.019 0.512 69 N N -3.127 115.519 118.700 -0.091 0.000 2.181 69 N HA 0.174 4.857 4.740 -0.094 0.000 0.207 69 N C 0.776 176.236 175.510 -0.082 0.000 1.182 69 N CA 0.255 53.245 53.050 -0.101 0.000 0.893 69 N CB 1.720 40.125 38.487 -0.137 0.000 1.032 69 N HN -0.809 7.311 8.380 -0.079 0.213 0.513 70 L N 2.923 124.096 121.223 -0.084 0.000 1.997 70 L HA -0.147 4.128 4.340 -0.109 0.000 0.216 70 L C -1.252 175.586 176.870 -0.053 0.000 1.074 70 L CA 5.025 59.816 54.840 -0.082 0.000 0.763 70 L CB -2.976 39.041 42.059 -0.071 0.000 0.890 70 L HN 0.304 8.487 8.230 -0.079 0.000 0.434 71 P HA -0.082 4.323 4.420 -0.024 0.000 0.230 71 P C 0.453 177.735 177.300 -0.030 0.000 1.158 71 P CA 2.059 65.140 63.100 -0.031 0.000 0.769 71 P CB -0.397 31.286 31.700 -0.029 0.000 0.807 72 L N -2.951 118.250 121.223 -0.038 0.000 2.354 72 L HA 0.114 4.437 4.340 -0.029 0.000 0.212 72 L C 1.673 178.530 176.870 -0.021 0.000 1.091 72 L CA 1.113 55.933 54.840 -0.033 0.000 0.828 72 L CB -0.411 41.621 42.059 -0.045 0.000 0.973 72 L HN -0.108 7.886 8.230 -0.047 0.207 0.461 73 L N -0.704 120.505 121.223 -0.023 0.000 2.270 73 L HA 0.064 4.675 4.340 0.007 -0.266 0.210 73 L C 2.253 179.126 176.870 0.006 0.000 1.104 73 L CA 1.510 56.346 54.840 -0.006 0.000 0.804 73 L CB -0.646 41.401 42.059 -0.020 0.000 0.937 73 L HN 0.296 8.398 8.230 -0.037 0.106 0.450 74 Q N -3.900 115.898 119.800 -0.003 0.000 2.488 74 Q HA -0.170 4.182 4.340 0.020 0.000 0.211 74 Q C 0.852 176.858 176.000 0.010 0.000 0.967 74 Q CA 1.723 57.531 55.803 0.008 0.000 0.926 74 Q CB -0.730 28.008 28.738 0.001 0.000 0.992 74 Q HN -0.495 7.766 8.270 -0.015 0.000 0.506 75 R N -1.652 118.851 120.500 0.004 0.000 2.064 75 R HA -0.084 4.257 4.340 0.002 0.000 0.221 75 R C 2.054 178.361 176.300 0.012 0.000 1.136 75 R CA 2.337 58.438 56.100 0.002 0.000 0.980 75 R CB 0.024 30.318 30.300 -0.010 0.000 0.876 75 R HN -0.587 7.498 8.270 -0.000 0.185 0.437 76 E N 0.049 120.259 120.200 0.017 0.000 2.265 76 E HA -0.284 4.091 4.350 0.041 0.000 0.196 76 E C 1.534 178.161 176.600 0.045 0.000 0.996 76 E CA 2.578 59.002 56.400 0.039 0.000 0.832 76 E CB -0.925 28.799 29.700 0.041 0.000 0.756 76 E HN -0.608 7.760 8.360 0.012 0.000 0.491 77 L N -0.060 121.182 121.223 0.032 0.000 2.127 77 L HA -0.243 4.102 4.340 0.008 0.000 0.211 77 L C 1.493 178.354 176.870 -0.014 0.000 1.089 77 L CA 2.180 57.033 54.840 0.022 0.000 0.757 77 L CB -0.777 41.319 42.059 0.061 0.000 0.899 77 L HN -0.646 7.566 8.230 0.032 0.037 0.434 78 L N -4.313 116.919 121.223 0.015 0.000 2.291 78 L HA -0.345 3.996 4.340 0.001 0.000 0.214 78 L C 1.902 178.791 176.870 0.032 0.000 1.120 78 L CA 2.127 56.976 54.840 0.015 0.000 0.799 78 L CB -0.460 41.614 42.059 0.025 0.000 0.925 78 L HN -0.564 7.552 8.230 0.026 0.130 0.446 79 H N -0.297 118.723 119.070 -0.083 0.000 2.431 79 H HA -0.050 4.462 4.556 -0.073 0.000 0.295 79 H C 1.199 176.439 175.328 -0.147 0.000 1.038 79 H CA 2.249 58.244 56.048 -0.089 0.000 1.360 79 H CB 0.753 30.477 29.762 -0.064 0.000 1.433 79 H HN -0.080 8.082 8.280 0.104 0.181 0.536 80 A N -0.665 122.011 122.820 -0.239 0.000 1.883 80 A HA -0.378 3.700 4.320 -0.404 0.000 0.217 80 A C 1.887 179.116 177.584 -0.593 0.000 1.186 80 A CA 3.031 54.782 52.037 -0.477 0.000 0.624 80 A CB -0.802 17.818 19.000 -0.633 0.000 0.822 80 A HN -0.314 7.765 8.150 -0.119 0.000 0.444 81 A N -2.726 119.800 122.820 -0.489 0.000 1.948 81 A HA -0.346 3.760 4.320 -0.357 0.000 0.220 81 A C 1.490 178.953 177.584 -0.202 0.000 1.177 81 A CA 2.891 54.745 52.037 -0.305 0.000 0.636 81 A CB -0.664 18.260 19.000 -0.127 0.000 0.815 81 A HN -0.548 7.371 8.150 -0.386 0.000 0.449 82 R N -5.060 115.314 120.500 -0.210 0.000 2.115 82 R HA -0.223 4.054 4.340 -0.105 0.000 0.230 82 R C 1.512 177.692 176.300 -0.201 0.000 1.111 82 R CA 1.426 57.423 56.100 -0.171 0.000 0.976 82 R CB -0.536 29.670 30.300 -0.156 0.000 0.870 82 R HN -0.568 7.455 8.270 -0.229 0.109 0.445 83 L N -3.547 117.502 121.223 -0.290 0.000 2.628 83 L HA 0.068 4.305 4.340 -0.170 0.000 0.229 83 L C -0.743 176.038 176.870 -0.148 0.000 1.137 83 L CA -0.545 54.160 54.840 -0.225 0.000 0.909 83 L CB 0.237 42.127 42.059 -0.281 0.000 1.137 83 L HN -0.547 7.325 8.230 -0.373 0.134 0.470 84 A N -3.257 119.475 122.820 -0.147 0.000 2.469 84 A HA 0.075 4.393 4.320 -0.003 0.000 0.245 84 A C -0.485 177.103 177.584 0.006 0.000 1.221 84 A CA -0.000 52.013 52.037 -0.040 0.000 0.946 84 A CB 0.710 19.699 19.000 -0.019 0.000 1.049 84 A HN -0.695 7.132 8.150 -0.187 0.211 0.529 85 K N -4.329 116.054 120.400 -0.027 0.000 3.160 85 K HA -0.449 3.860 4.320 -0.018 0.000 0.280 85 K C -1.086 175.525 176.600 0.018 0.000 1.154 85 K CA 1.107 57.390 56.287 -0.006 0.000 0.822 85 K CB -3.127 29.375 32.500 0.003 0.000 1.239 85 K HN 0.086 8.297 8.250 -0.065 0.000 0.489 86 Q N -3.648 116.167 119.800 0.025 0.000 2.882 86 Q HA 0.225 4.593 4.340 0.046 0.000 0.315 86 Q C -1.865 174.161 176.000 0.043 0.000 1.004 86 Q CA -1.961 53.877 55.803 0.058 0.000 0.777 86 Q CB 3.347 32.164 28.738 0.131 0.000 1.506 86 Q HN -0.344 7.896 8.270 -0.004 0.026 0.489 87 N N -0.642 118.097 118.700 0.065 0.000 2.483 87 N HA 0.109 4.866 4.740 0.028 0.000 0.269 87 N C -0.338 175.217 175.510 0.075 0.000 1.209 87 N CA -1.022 52.059 53.050 0.052 0.000 0.969 87 N CB 1.173 39.690 38.487 0.049 0.000 1.173 87 N HN 0.116 8.542 8.380 0.077 0.000 0.475 88 P HA -0.026 4.411 4.420 0.028 0.000 0.219 88 P C -0.611 176.747 177.300 0.097 0.000 1.150 88 P CA 2.088 65.219 63.100 0.051 0.000 0.814 88 P CB 0.427 32.142 31.700 0.025 0.000 0.787 89 A N -4.491 118.375 122.820 0.077 0.000 2.147 89 A HA 0.039 4.405 4.320 0.077 0.000 0.211 89 A C 1.127 178.759 177.584 0.080 0.000 1.160 89 A CA 1.476 53.557 52.037 0.072 0.000 0.781 89 A CB -0.498 18.530 19.000 0.046 0.000 0.842 89 A HN 0.117 8.304 8.150 0.061 0.000 0.475 90 Q N -3.330 116.525 119.800 0.092 0.000 2.384 90 Q HA -0.068 4.309 4.340 0.063 0.000 0.207 90 Q C 1.413 177.480 176.000 0.111 0.000 0.904 90 Q CA 0.983 56.836 55.803 0.083 0.000 0.933 90 Q CB 0.082 28.861 28.738 0.068 0.000 1.077 90 Q HN 0.342 8.530 8.270 0.094 0.139 0.522 91 Y N 2.211 122.519 120.300 0.014 0.000 2.114 91 Y HA -0.355 4.199 4.550 0.007 0.000 0.282 91 Y C 0.627 176.536 175.900 0.014 0.000 1.165 91 Y CA 3.694 61.800 58.100 0.010 0.000 1.148 91 Y CB -0.243 38.221 38.460 0.007 0.000 0.972 91 Y HN -0.291 8.088 8.280 0.242 0.045 0.504 92 L N -2.460 118.696 121.223 -0.112 0.000 2.189 92 L HA -0.164 3.949 4.340 -0.377 0.000 0.199 92 L C 0.772 177.590 176.870 -0.086 0.000 1.074 92 L CA 1.189 55.914 54.840 -0.191 0.000 0.783 92 L CB 0.394 42.406 42.059 -0.078 0.000 0.955 92 L HN -0.450 7.818 8.230 0.068 0.004 0.460 93 A N -1.398 121.416 122.820 -0.011 0.000 1.849 93 A HA -0.313 4.021 4.320 0.024 0.000 0.217 93 A C 0.580 178.187 177.584 0.038 0.000 1.202 93 A CA 1.818 53.869 52.037 0.024 0.000 0.629 93 A CB 0.179 19.206 19.000 0.044 0.000 0.834 93 A HN -0.099 8.059 8.150 0.013 0.000 0.447 94 Q N -5.880 113.944 119.800 0.041 0.000 2.461 94 Q HA -0.456 3.938 4.340 0.056 -0.020 0.264 94 Q C -1.400 174.688 176.000 0.147 0.000 1.085 94 Q CA 0.581 56.417 55.803 0.054 0.000 1.006 94 Q CB -2.320 26.416 28.738 -0.004 0.000 1.437 94 Q HN -0.079 8.105 8.270 0.040 0.109 0.514 95 H N -4.088 114.978 119.070 -0.007 0.000 3.003 95 H HA 0.066 4.620 4.556 -0.004 0.000 0.327 95 H C -1.693 173.635 175.328 -0.000 0.000 1.353 95 H CA -0.908 55.138 56.048 -0.005 0.000 1.142 95 H CB 2.123 31.880 29.762 -0.008 0.000 1.864 95 H HN -0.679 7.644 8.280 0.127 0.032 0.529 96 E N 0.483 120.437 120.200 -0.410 0.000 2.079 96 E HA -0.052 4.223 4.350 -0.125 0.000 0.191 96 E C 1.561 178.049 176.600 -0.186 0.000 0.961 96 E CA 1.585 57.833 56.400 -0.252 0.000 0.823 96 E CB 0.704 30.247 29.700 -0.262 0.000 0.789 96 E HN 0.313 8.060 8.360 -1.021 0.000 0.459 97 Q N -1.810 117.828 119.800 -0.271 0.000 2.197 97 Q HA -0.289 4.013 4.340 -0.063 0.000 0.207 97 Q C 1.582 177.594 176.000 0.019 0.000 0.984 97 Q CA 2.475 58.237 55.803 -0.068 0.000 0.869 97 Q CB -0.327 28.419 28.738 0.014 0.000 0.906 97 Q HN 0.236 8.145 8.270 -0.602 0.000 0.426 98 L N -1.701 119.565 121.223 0.071 0.000 2.934 98 L HA 0.031 4.407 4.340 0.060 0.000 0.233 98 L C -1.479 175.416 176.870 0.042 0.000 1.358 98 L CA -0.640 54.245 54.840 0.075 0.000 1.233 98 L CB -1.616 40.511 42.059 0.113 0.000 1.594 98 L HN -0.274 7.989 8.230 0.092 0.022 0.439 99 L N -0.023 121.210 121.223 0.017 0.000 2.783 99 L HA 0.136 4.487 4.340 0.018 0.000 0.174 99 L C -0.265 176.612 176.870 0.011 0.000 1.235 99 L CA 0.713 55.559 54.840 0.011 0.000 0.862 99 L CB 1.889 43.945 42.059 -0.005 0.000 1.249 99 L HN -0.666 7.479 8.230 0.008 0.090 0.518 100 L N -2.146 119.081 121.223 0.006 0.000 2.725 100 L HA 0.285 4.631 4.340 0.011 0.000 0.270 100 L C -0.684 176.190 176.870 0.006 0.000 1.422 100 L CA -0.702 54.143 54.840 0.007 0.000 0.770 100 L CB 0.389 42.450 42.059 0.005 0.000 1.081 100 L HN -0.022 8.208 8.230 -0.001 0.000 0.527 101 D N 1.033 121.439 120.400 0.009 0.000 2.767 101 D HA -0.041 4.603 4.640 0.006 0.000 0.231 101 D C -0.093 176.214 176.300 0.011 0.000 1.105 101 D CA -0.165 53.841 54.000 0.010 0.000 1.024 101 D CB -1.041 39.768 40.800 0.014 0.000 1.123 101 D HN 0.224 8.602 8.370 0.013 0.000 0.470 102 A N 3.054 125.879 122.820 0.009 0.000 1.855 102 A HA -0.162 4.165 4.320 0.011 0.000 0.215 102 A C 0.414 178.003 177.584 0.009 0.000 1.191 102 A CA 1.303 53.346 52.037 0.009 0.000 0.613 102 A CB 0.218 19.223 19.000 0.008 0.000 0.829 102 A HN 0.149 8.227 8.150 0.007 0.077 0.442 103 S N 0.000 115.704 115.700 0.007 0.000 2.498 103 S HA 0.000 4.474 4.470 0.006 0.000 0.327 103 S CA 0.000 58.204 58.200 0.006 0.000 1.107 103 S CB 0.000 63.203 63.200 0.004 0.000 0.593 103 S HN 0.000 8.313 8.310 0.006 0.000 0.517