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 1txe_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEQQSYTIID ETGAHARPAT MLVQTASKFD SDIQLEYNGK KVNLKSIMGV DATA SEQUENCE MSLGVGKDAE ITIYADGSDE ADAIQAITDV LSKEGLTE 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 4.514 4.480 0.057 0.000 0.227 1 M C 0.000 176.349 176.300 0.081 0.000 1.140 1 M CA 0.000 55.337 55.300 0.062 0.000 0.988 1 M CB 0.000 32.638 32.600 0.063 0.000 1.302 2 E N 3.684 123.939 120.200 0.092 0.000 2.367 2 E HA 0.440 4.831 4.350 0.069 0.000 0.273 2 E C -2.439 174.160 176.600 -0.003 0.000 0.903 2 E CA -1.530 54.900 56.400 0.049 0.000 0.764 2 E CB 4.787 34.479 29.700 -0.012 0.000 1.252 2 E HN 0.345 8.760 8.360 0.092 0.000 0.446 3 Q N 2.244 121.961 119.800 -0.139 0.000 2.235 3 Q HA 0.835 5.019 4.340 -0.709 -0.269 0.256 3 Q C -0.365 175.413 176.000 -0.371 0.000 0.951 3 Q CA -1.371 54.138 55.803 -0.489 0.000 0.890 3 Q CB 2.494 30.833 28.738 -0.664 0.000 1.279 3 Q HN 0.216 8.445 8.270 -0.069 0.000 0.444 4 Q N 1.429 120.959 119.800 -0.450 0.000 2.414 4 Q HA 0.358 4.399 4.340 -0.498 0.000 0.256 4 Q C -1.507 174.113 176.000 -0.633 0.000 0.974 4 Q CA -0.680 54.788 55.803 -0.558 0.000 0.723 4 Q CB 3.470 31.840 28.738 -0.613 0.000 1.281 4 Q HN 0.687 8.551 8.270 -0.514 0.098 0.470 5 S N 5.935 121.336 115.700 -0.499 0.000 2.452 5 S HA 0.621 5.206 4.470 -0.229 -0.253 0.284 5 S C -0.713 173.674 174.600 -0.354 0.000 1.171 5 S CA 0.241 58.248 58.200 -0.321 0.000 1.064 5 S CB 0.763 63.857 63.200 -0.178 0.000 0.967 5 S HN 0.270 8.328 8.310 -0.419 0.000 0.484 6 Y N 6.779 127.040 120.300 -0.065 0.000 2.360 6 Y HA 0.095 4.611 4.550 -0.057 0.000 0.337 6 Y C -0.540 175.327 175.900 -0.055 0.000 1.039 6 Y CA -0.769 57.294 58.100 -0.061 0.000 1.109 6 Y CB 2.587 41.005 38.460 -0.070 0.000 1.201 6 Y HN 1.114 9.303 8.280 0.052 0.122 0.458 7 T N 5.609 120.233 114.554 0.117 0.000 2.762 7 T HA 0.159 4.528 4.350 0.033 0.000 0.303 7 T C -1.164 173.552 174.700 0.026 0.000 0.977 7 T CA 0.363 62.491 62.100 0.048 0.000 0.961 7 T CB -0.034 68.850 68.868 0.027 0.000 0.944 7 T HN 0.730 9.049 8.240 0.132 0.000 0.481 8 I N 7.062 127.622 120.570 -0.018 0.000 2.892 8 I HA -0.297 3.966 4.170 -0.065 -0.132 0.287 8 I C -0.031 176.063 176.117 -0.039 0.000 1.205 8 I CA 0.786 62.052 61.300 -0.058 0.000 1.409 8 I CB 1.100 39.031 38.000 -0.116 0.000 1.367 8 I HN -0.055 8.137 8.210 -0.030 0.000 0.597 9 I N 0.513 121.057 120.570 -0.043 0.000 4.288 9 I HA 0.214 4.374 4.170 -0.016 0.000 0.331 9 I C -0.654 175.452 176.117 -0.018 0.000 1.322 9 I CA -0.892 60.394 61.300 -0.024 0.000 1.149 9 I CB 0.965 38.956 38.000 -0.016 0.000 1.112 9 I HN -0.229 7.945 8.210 -0.061 0.000 0.403 10 D N 1.655 122.035 120.400 -0.033 0.000 2.350 10 D HA -0.110 4.548 4.640 0.029 0.000 0.249 10 D C 0.047 176.349 176.300 0.003 0.000 1.119 10 D CA 0.546 54.544 54.000 -0.003 0.000 0.886 10 D CB 1.819 42.598 40.800 -0.035 0.000 1.195 10 D HN -0.822 7.511 8.370 -0.062 0.000 0.437 11 E N 4.208 124.427 120.200 0.032 0.000 2.539 11 E HA 0.184 4.542 4.350 0.012 0.000 0.215 11 E C 0.293 176.918 176.600 0.042 0.000 0.965 11 E CA 1.023 57.438 56.400 0.025 0.000 1.019 11 E CB 0.822 30.532 29.700 0.018 0.000 1.059 11 E HN 0.477 8.866 8.360 0.049 0.000 0.496 12 T N -0.694 113.909 114.554 0.081 0.000 2.951 12 T HA -0.126 4.244 4.350 0.033 0.000 0.268 12 T C 1.355 176.117 174.700 0.104 0.000 1.073 12 T CA 1.711 63.860 62.100 0.081 0.000 1.134 12 T CB 0.261 69.176 68.868 0.078 0.000 0.884 12 T HN -0.065 8.475 8.240 0.112 -0.234 0.479 13 G N -1.535 107.338 108.800 0.121 0.000 2.188 13 G HA2 -0.171 3.911 3.960 0.039 0.000 0.112 13 G HA3 -0.171 3.833 3.960 0.074 0.000 0.112 13 G C -0.545 174.397 174.900 0.070 0.000 1.048 13 G CA 0.078 45.224 45.100 0.077 0.000 0.720 13 G HN -0.010 8.706 8.290 0.124 -0.351 0.487 14 A N 0.871 123.700 122.820 0.016 0.000 1.729 14 A HA -0.348 3.831 4.320 -0.235 0.000 0.223 14 A C -1.705 175.701 177.584 -0.297 0.000 0.557 14 A CA 1.093 53.042 52.037 -0.147 0.000 1.140 14 A CB -0.471 18.472 19.000 -0.095 0.000 1.438 14 A HN 0.550 9.132 8.150 0.036 -0.411 0.713 15 H N -5.894 113.162 119.070 -0.023 0.000 3.580 15 H HA -0.319 4.230 4.556 -0.011 0.000 0.284 15 H C 0.571 175.890 175.328 -0.016 0.000 0.751 15 H CA -0.682 55.355 56.048 -0.017 0.000 0.847 15 H CB -1.541 28.212 29.762 -0.016 0.000 1.419 15 H HN -0.346 7.909 8.280 0.130 0.103 0.312 16 A N 5.053 127.918 122.820 0.075 0.000 1.978 16 A HA -0.405 3.920 4.320 0.007 0.000 0.220 16 A C 1.462 179.061 177.584 0.025 0.000 1.170 16 A CA 2.483 54.539 52.037 0.031 0.000 0.636 16 A CB -0.181 18.838 19.000 0.033 0.000 0.810 16 A HN 0.515 8.722 8.150 0.096 0.000 0.448 17 R N -0.505 120.025 120.500 0.051 0.000 2.082 17 R HA -0.125 4.231 4.340 0.028 0.000 0.234 17 R C -1.015 175.296 176.300 0.019 0.000 1.136 17 R CA 3.126 59.251 56.100 0.041 0.000 0.935 17 R CB -2.495 27.839 30.300 0.057 0.000 0.842 17 R HN 0.243 8.535 8.270 0.084 0.028 0.430 18 P HA -0.208 4.477 4.420 -0.021 -0.277 0.216 18 P C 1.184 178.454 177.300 -0.050 0.000 1.157 18 P CA 3.072 66.149 63.100 -0.039 0.000 0.880 18 P CB -0.561 31.067 31.700 -0.120 0.000 0.791 19 A N -4.593 118.193 122.820 -0.057 0.000 2.015 19 A HA -0.217 4.068 4.320 -0.058 0.000 0.219 19 A C 2.194 179.768 177.584 -0.017 0.000 1.163 19 A CA 2.971 54.980 52.037 -0.045 0.000 0.646 19 A CB -0.818 18.156 19.000 -0.044 0.000 0.806 19 A HN -0.484 7.620 8.150 -0.062 0.008 0.448 20 T N 0.493 115.043 114.554 -0.006 0.000 2.951 20 T HA -0.243 4.111 4.350 0.007 0.000 0.268 20 T C 1.347 176.049 174.700 0.005 0.000 1.073 20 T CA 4.510 66.612 62.100 0.004 0.000 1.134 20 T CB -0.321 68.552 68.868 0.009 0.000 0.884 20 T HN 0.051 8.142 8.240 -0.006 0.146 0.479 21 M N 1.325 120.925 119.600 -0.000 0.000 2.200 21 M HA -0.252 4.231 4.480 0.006 0.000 0.265 21 M C 2.013 178.318 176.300 0.008 0.000 1.066 21 M CA 3.897 59.198 55.300 0.003 0.000 1.127 21 M CB -0.284 32.315 32.600 -0.002 0.000 1.379 21 M HN -0.563 7.600 8.290 -0.005 0.124 0.420 22 L N -0.570 120.652 121.223 -0.002 0.000 2.046 22 L HA -0.295 4.053 4.340 0.015 0.000 0.208 22 L C 2.141 179.028 176.870 0.028 0.000 1.077 22 L CA 3.345 58.188 54.840 0.005 0.000 0.747 22 L CB -1.981 40.065 42.059 -0.023 0.000 0.896 22 L HN -0.099 8.045 8.230 -0.015 0.077 0.432 23 V N 0.895 120.822 119.914 0.020 0.000 2.231 23 V HA -0.461 3.870 4.120 0.033 -0.191 0.248 23 V C 2.882 178.998 176.094 0.037 0.000 1.054 23 V CA 4.797 67.114 62.300 0.028 0.000 1.015 23 V CB -0.407 31.428 31.823 0.020 0.000 0.638 23 V HN 0.307 8.318 8.190 0.009 0.185 0.444 24 Q N -1.943 117.874 119.800 0.028 0.000 2.224 24 Q HA -0.227 4.125 4.340 0.021 0.000 0.203 24 Q C 2.135 178.156 176.000 0.035 0.000 0.970 24 Q CA 2.528 58.344 55.803 0.023 0.000 0.865 24 Q CB -0.696 28.047 28.738 0.009 0.000 0.922 24 Q HN -0.231 8.052 8.270 0.021 0.000 0.445 25 T N 2.326 116.917 114.554 0.062 0.000 2.732 25 T HA -0.332 4.056 4.350 0.063 0.000 0.261 25 T C 2.173 177.018 174.700 0.242 0.000 1.040 25 T CA 4.229 66.401 62.100 0.119 0.000 1.145 25 T CB -0.298 68.653 68.868 0.137 0.000 0.866 25 T HN -0.395 7.733 8.240 0.053 0.144 0.427 26 A N 1.159 124.104 122.820 0.208 0.000 1.972 26 A HA -0.272 4.261 4.320 0.355 0.000 0.219 26 A C 2.121 179.823 177.584 0.197 0.000 1.169 26 A CA 2.773 54.949 52.037 0.232 0.000 0.635 26 A CB -0.976 18.092 19.000 0.113 0.000 0.810 26 A HN 0.511 8.741 8.150 0.134 0.000 0.446 27 S N -2.129 113.639 115.700 0.113 0.000 2.399 27 S HA -0.238 4.274 4.470 0.069 0.000 0.231 27 S C 0.993 175.621 174.600 0.046 0.000 1.022 27 S CA 3.175 61.415 58.200 0.067 0.000 0.983 27 S CB 0.027 63.247 63.200 0.034 0.000 0.803 27 S HN -0.186 8.073 8.310 0.097 0.110 0.480 28 K N -1.430 118.975 120.400 0.008 0.000 2.387 28 K HA 0.119 4.402 4.320 -0.060 0.000 0.198 28 K C -0.020 176.464 176.600 -0.193 0.000 1.022 28 K CA -0.503 55.719 56.287 -0.108 0.000 1.128 28 K CB -0.571 31.824 32.500 -0.174 0.000 0.853 28 K HN -0.646 7.480 8.250 0.040 0.148 0.523 29 F N 0.173 120.129 119.950 0.010 0.000 2.432 29 F HA -0.021 4.512 4.527 0.011 0.000 0.329 29 F C 0.446 176.254 175.800 0.013 0.000 1.076 29 F CA -0.023 57.985 58.000 0.012 0.000 1.018 29 F CB 2.141 41.150 39.000 0.015 0.000 1.201 29 F HN -0.906 7.459 8.300 0.222 0.069 0.489 30 D N 1.568 122.108 120.400 0.233 0.000 2.117 30 D HA -0.212 4.485 4.640 0.094 0.000 0.197 30 D C 0.148 176.522 176.300 0.122 0.000 0.987 30 D CA 1.931 56.011 54.000 0.133 0.000 0.829 30 D CB 0.485 41.349 40.800 0.108 0.000 0.961 30 D HN 0.388 8.922 8.370 0.273 0.000 0.460 31 S N -0.797 114.988 115.700 0.141 0.000 2.576 31 S HA -0.178 4.450 4.470 0.057 -0.124 0.276 31 S C -1.210 173.433 174.600 0.072 0.000 1.339 31 S CA 0.591 58.835 58.200 0.074 0.000 1.039 31 S CB 0.751 63.959 63.200 0.014 0.000 0.902 31 S HN -0.634 7.787 8.310 0.206 0.013 0.516 32 D N 2.590 123.019 120.400 0.048 0.000 2.193 32 D HA 0.242 4.919 4.640 0.061 0.000 0.244 32 D C -1.508 174.815 176.300 0.038 0.000 1.064 32 D CA -0.747 53.281 54.000 0.047 0.000 0.845 32 D CB 2.285 43.111 40.800 0.042 0.000 1.148 32 D HN 0.572 8.878 8.370 0.039 0.088 0.464 33 I N 5.300 125.892 120.570 0.038 0.000 2.354 33 I HA 0.540 4.976 4.170 0.051 -0.235 0.292 33 I C -1.085 175.072 176.117 0.066 0.000 0.989 33 I CA -1.361 59.964 61.300 0.041 0.000 1.188 33 I CB 1.839 39.843 38.000 0.006 0.000 1.342 33 I HN 0.505 8.742 8.210 0.046 0.000 0.457 34 Q N 6.269 126.131 119.800 0.102 0.000 2.241 34 Q HA 0.743 5.327 4.340 0.084 -0.194 0.254 34 Q C -1.065 175.015 176.000 0.134 0.000 0.917 34 Q CA -1.937 53.934 55.803 0.115 0.000 0.919 34 Q CB 2.146 30.963 28.738 0.133 0.000 1.237 34 Q HN 1.017 9.255 8.270 0.131 0.111 0.434 35 L N 5.648 126.937 121.223 0.110 0.000 2.265 35 L HA 0.407 4.921 4.340 0.114 -0.106 0.289 35 L C -2.432 174.520 176.870 0.137 0.000 1.033 35 L CA -0.984 53.923 54.840 0.113 0.000 0.814 35 L CB 2.316 44.425 42.059 0.085 0.000 1.203 35 L HN 0.926 9.211 8.230 0.092 0.000 0.423 36 E N 9.455 129.752 120.200 0.162 0.000 2.102 36 E HA 0.463 5.059 4.350 0.134 -0.165 0.263 36 E C -2.354 174.364 176.600 0.197 0.000 0.894 36 E CA -1.919 54.579 56.400 0.164 0.000 0.746 36 E CB 1.608 31.432 29.700 0.207 0.000 1.129 36 E HN 1.087 9.539 8.360 0.153 0.000 0.416 37 Y N 9.310 129.638 120.300 0.047 0.000 2.594 37 Y HA 0.405 4.976 4.550 0.035 0.000 0.338 37 Y C -1.281 174.637 175.900 0.029 0.000 1.019 37 Y CA -2.414 55.706 58.100 0.034 0.000 1.306 37 Y CB 1.475 39.951 38.460 0.026 0.000 1.094 37 Y HN 1.005 9.269 8.280 0.161 0.113 0.534 38 N N 9.198 127.713 118.700 -0.309 0.000 2.650 38 N HA -0.482 4.155 4.740 -0.172 0.000 0.272 38 N C 0.203 175.537 175.510 -0.294 0.000 1.058 38 N CA 0.641 53.479 53.050 -0.353 0.000 0.765 38 N CB -0.973 37.211 38.487 -0.505 0.000 0.902 38 N HN 0.801 9.139 8.380 -0.071 0.000 0.551 39 G N -1.947 106.764 108.800 -0.148 0.000 2.279 39 G HA2 -0.364 3.558 3.960 -0.064 0.000 0.223 39 G HA3 -0.364 3.528 3.960 -0.115 0.000 0.223 39 G C -0.244 174.616 174.900 -0.067 0.000 1.015 39 G CA 0.041 45.082 45.100 -0.098 0.000 0.621 39 G HN -0.215 8.172 8.290 -0.099 -0.156 0.506 40 K N 4.457 124.810 120.400 -0.078 0.000 2.257 40 K HA 0.265 4.583 4.320 -0.003 0.000 0.270 40 K C -1.582 175.042 176.600 0.040 0.000 1.098 40 K CA -1.447 54.836 56.287 -0.007 0.000 0.943 40 K CB -0.352 32.163 32.500 0.027 0.000 1.316 40 K HN -0.160 7.789 8.250 -0.156 0.206 0.447 41 K N 3.654 124.076 120.400 0.036 0.000 2.292 41 K HA 1.083 5.806 4.320 0.080 -0.355 0.257 41 K C -0.962 175.667 176.600 0.047 0.000 0.940 41 K CA -2.352 53.969 56.287 0.056 0.000 0.811 41 K CB 1.813 34.345 32.500 0.053 0.000 1.120 41 K HN -0.103 8.158 8.250 0.020 0.000 0.428 42 V N 2.925 122.873 119.914 0.058 0.000 3.204 42 V HA 0.243 4.385 4.120 0.037 0.000 0.298 42 V C -2.529 173.595 176.094 0.050 0.000 1.328 42 V CA -1.978 60.350 62.300 0.047 0.000 1.035 42 V CB 4.735 36.585 31.823 0.046 0.000 1.095 42 V HN 0.267 8.501 8.190 0.073 0.000 0.442 43 N N 5.811 124.535 118.700 0.041 0.000 2.434 43 N HA -0.075 4.812 4.740 0.046 -0.119 0.268 43 N C 1.286 176.822 175.510 0.043 0.000 1.256 43 N CA 1.870 54.945 53.050 0.042 0.000 0.914 43 N CB -0.033 38.475 38.487 0.035 0.000 1.088 43 N HN 0.471 8.871 8.380 0.034 0.000 0.478 44 L N 5.562 126.813 121.223 0.047 0.000 2.265 44 L HA -0.196 4.167 4.340 0.039 0.000 0.215 44 L C 0.387 177.281 176.870 0.039 0.000 1.117 44 L CA 2.317 57.182 54.840 0.041 0.000 0.782 44 L CB 0.086 42.169 42.059 0.039 0.000 0.914 44 L HN 0.743 9.003 8.230 0.051 0.000 0.441 45 K N -6.471 113.956 120.400 0.045 0.000 2.404 45 K HA -0.000 4.431 4.320 0.042 -0.086 0.194 45 K C -0.839 175.781 176.600 0.034 0.000 1.023 45 K CA -0.452 55.861 56.287 0.044 0.000 1.094 45 K CB -0.376 32.156 32.500 0.054 0.000 0.841 45 K HN 0.248 8.490 8.250 0.048 0.037 0.523 46 S N 1.011 116.730 115.700 0.032 0.000 2.482 46 S HA 0.239 4.724 4.470 0.024 0.000 0.303 46 S C -0.381 174.234 174.600 0.026 0.000 1.091 46 S CA -1.671 56.545 58.200 0.027 0.000 1.057 46 S CB 2.814 66.030 63.200 0.027 0.000 1.031 46 S HN -0.138 7.989 8.310 0.035 0.204 0.485 47 I N -0.856 119.728 120.570 0.023 0.000 3.646 47 I HA 0.047 4.230 4.170 0.023 0.000 0.301 47 I C -0.015 176.116 176.117 0.024 0.000 1.276 47 I CA -0.615 60.699 61.300 0.022 0.000 1.254 47 I CB -0.891 37.120 38.000 0.019 0.000 1.020 47 I HN 0.612 8.835 8.210 0.021 0.000 0.473 48 M N 2.008 121.622 119.600 0.024 0.000 3.690 48 M HA -0.142 4.351 4.480 0.022 0.000 0.209 48 M C -1.162 175.154 176.300 0.028 0.000 1.403 48 M CA 0.075 55.389 55.300 0.023 0.000 1.621 48 M CB -2.517 30.095 32.600 0.020 0.000 1.056 48 M HN -0.004 8.174 8.290 0.025 0.127 0.593 49 G N -0.505 108.314 108.800 0.033 0.000 3.876 49 G HA2 -0.109 3.876 3.960 0.041 0.000 0.203 49 G HA3 -0.109 3.878 3.960 0.044 0.000 0.203 49 G C 0.666 175.598 174.900 0.052 0.000 1.162 49 G CA 0.357 45.483 45.100 0.043 0.000 0.903 49 G HN 0.026 8.267 8.290 0.031 0.068 0.390 50 V N 3.757 123.697 119.914 0.044 0.000 2.515 50 V HA -0.265 3.882 4.120 0.046 0.000 0.250 50 V C 1.175 177.286 176.094 0.029 0.000 1.058 50 V CA 3.508 65.831 62.300 0.037 0.000 1.064 50 V CB -0.293 31.546 31.823 0.025 0.000 0.675 50 V HN -0.142 8.071 8.190 0.038 0.000 0.461 51 M N -3.505 116.112 119.600 0.029 0.000 2.492 51 M HA -0.153 4.339 4.480 0.020 0.000 0.262 51 M C -0.290 176.029 176.300 0.032 0.000 1.090 51 M CA 1.404 56.719 55.300 0.025 0.000 1.110 51 M CB -0.656 31.957 32.600 0.023 0.000 1.407 51 M HN -0.650 7.633 8.290 0.030 0.025 0.470 52 S N -3.258 112.467 115.700 0.041 0.000 2.663 52 S HA 0.097 4.593 4.470 0.043 0.000 0.243 52 S C -0.631 174.013 174.600 0.074 0.000 1.009 52 S CA -0.397 57.833 58.200 0.049 0.000 0.988 52 S CB 1.232 64.457 63.200 0.043 0.000 0.896 52 S HN -0.645 7.537 8.310 0.044 0.154 0.502 53 L N 4.105 125.374 121.223 0.077 0.000 2.597 53 L HA -0.046 4.416 4.340 0.203 0.000 0.271 53 L C 0.266 177.197 176.870 0.101 0.000 1.157 53 L CA 0.716 55.628 54.840 0.119 0.000 0.928 53 L CB 0.550 42.645 42.059 0.060 0.000 1.216 53 L HN -0.968 7.116 8.230 0.054 0.179 0.481 54 G N 7.489 116.420 108.800 0.218 0.000 3.717 54 G HA2 0.124 4.136 3.960 0.088 0.000 0.258 54 G HA3 0.124 4.211 3.960 0.212 0.000 0.258 54 G C -1.157 173.793 174.900 0.084 0.000 1.088 54 G CA -0.652 44.551 45.100 0.171 0.000 1.737 54 G HN 0.323 8.828 8.290 0.359 0.000 0.648 55 V N -1.579 118.237 119.914 -0.164 0.000 2.546 55 V HA 0.244 4.032 4.120 -0.553 0.000 0.284 55 V C -1.385 174.613 176.094 -0.160 0.000 1.050 55 V CA -1.221 60.851 62.300 -0.380 0.000 0.981 55 V CB 1.175 32.690 31.823 -0.512 0.000 0.990 55 V HN -0.798 7.249 8.190 -0.116 0.074 0.474 56 G N 0.885 109.610 108.800 -0.125 0.000 2.760 56 G HA2 0.249 4.392 3.960 -0.051 0.000 0.296 56 G HA3 0.249 4.200 3.960 -0.016 0.000 0.296 56 G C -0.656 174.220 174.900 -0.040 0.000 1.427 56 G CA -0.271 44.798 45.100 -0.051 0.000 1.109 56 G HN -0.483 7.713 8.290 -0.156 0.000 0.553 57 K N 3.125 123.507 120.400 -0.030 0.000 2.998 57 K HA -0.579 3.872 4.320 -0.023 -0.145 0.212 57 K C -0.084 176.508 176.600 -0.012 0.000 0.774 57 K CA 2.565 58.842 56.287 -0.017 0.000 1.020 57 K CB -1.272 31.227 32.500 -0.003 0.000 1.385 57 K HN 0.708 8.829 8.250 -0.027 0.112 0.614 58 D N 0.819 121.220 120.400 0.002 0.000 2.363 58 D HA -0.101 4.548 4.640 0.015 0.000 0.220 58 D C -0.345 175.971 176.300 0.026 0.000 0.994 58 D CA 0.238 54.249 54.000 0.018 0.000 0.890 58 D CB 0.515 41.334 40.800 0.031 0.000 0.906 58 D HN -0.198 8.142 8.370 0.006 0.034 0.530 59 A N 0.532 123.346 122.820 -0.009 0.000 2.444 59 A HA 0.026 4.413 4.320 0.111 0.000 0.287 59 A C -1.002 176.555 177.584 -0.044 0.000 1.195 59 A CA 0.363 52.376 52.037 -0.040 0.000 0.858 59 A CB -0.023 18.789 19.000 -0.313 0.000 1.117 59 A HN -0.340 7.597 8.150 -0.036 0.191 0.521 60 E N 5.679 125.913 120.200 0.056 0.000 2.115 60 E HA 0.872 5.477 4.350 0.031 -0.237 0.282 60 E C -0.294 176.371 176.600 0.109 0.000 0.987 60 E CA -1.671 54.763 56.400 0.058 0.000 0.797 60 E CB 0.948 30.678 29.700 0.050 0.000 1.086 60 E HN -0.076 8.357 8.360 0.121 0.000 0.397 61 I N 1.337 121.958 120.570 0.084 0.000 2.460 61 I HA 0.509 4.806 4.170 0.211 0.000 0.298 61 I C -1.498 174.686 176.117 0.112 0.000 0.989 61 I CA -2.105 59.271 61.300 0.126 0.000 1.173 61 I CB 2.262 40.294 38.000 0.053 0.000 1.338 61 I HN 0.845 9.004 8.210 0.080 0.099 0.456 62 T N 7.888 122.490 114.554 0.081 0.000 2.779 62 T HA 0.609 5.110 4.350 -0.120 -0.223 0.280 62 T C -1.202 173.468 174.700 -0.050 0.000 0.987 62 T CA -0.223 61.842 62.100 -0.057 0.000 0.966 62 T CB 1.398 70.198 68.868 -0.114 0.000 0.933 62 T HN 0.822 9.139 8.240 0.129 0.000 0.442 63 I N 6.439 126.949 120.570 -0.099 0.000 2.385 63 I HA 0.518 4.905 4.170 0.046 -0.189 0.294 63 I C -1.391 174.592 176.117 -0.222 0.000 0.988 63 I CA -1.510 59.771 61.300 -0.033 0.000 1.265 63 I CB 2.336 40.418 38.000 0.137 0.000 1.388 63 I HN 1.045 9.033 8.210 -0.161 0.126 0.480 64 Y N 7.193 127.504 120.300 0.019 0.000 2.338 64 Y HA 0.612 5.406 4.550 -0.013 -0.252 0.328 64 Y C -1.476 174.417 175.900 -0.012 0.000 0.965 64 Y CA -2.024 56.074 58.100 -0.003 0.000 1.208 64 Y CB 2.316 40.776 38.460 -0.001 0.000 1.132 64 Y HN 0.892 9.271 8.280 0.164 0.000 0.469 65 A N 4.538 127.426 122.820 0.114 0.000 2.288 65 A HA 0.551 5.059 4.320 0.034 -0.167 0.320 65 A C -2.300 175.313 177.584 0.047 0.000 1.217 65 A CA -2.079 49.981 52.037 0.037 0.000 0.840 65 A CB 2.224 21.196 19.000 -0.047 0.000 1.179 65 A HN 0.634 8.842 8.150 0.095 0.000 0.504 66 D N 2.802 123.224 120.400 0.037 0.000 2.593 66 D HA 0.427 5.084 4.640 0.029 0.000 0.251 66 D C -1.484 174.830 176.300 0.023 0.000 1.140 66 D CA -0.731 53.286 54.000 0.029 0.000 0.855 66 D CB 3.208 44.023 40.800 0.025 0.000 1.267 66 D HN 0.509 8.793 8.370 0.034 0.107 0.532 67 G N 2.830 111.643 108.800 0.022 0.000 2.340 67 G HA2 0.084 4.065 3.960 0.035 0.000 0.299 67 G HA3 0.084 4.065 3.960 0.036 0.000 0.299 67 G C -1.180 173.739 174.900 0.032 0.000 1.291 67 G CA 0.238 45.357 45.100 0.031 0.000 0.841 67 G HN -0.319 7.983 8.290 0.019 0.000 0.500 68 S N -0.691 115.035 115.700 0.043 0.000 2.528 68 S HA -0.005 4.484 4.470 0.031 0.000 0.219 68 S C 0.227 174.856 174.600 0.049 0.000 0.985 68 S CA 1.394 59.618 58.200 0.041 0.000 0.914 68 S CB 0.505 63.730 63.200 0.041 0.000 0.776 68 S HN 0.430 9.171 8.310 0.053 -0.399 0.526 69 D N 1.264 121.702 120.400 0.064 0.000 2.804 69 D HA 0.374 5.054 4.640 0.067 0.000 0.308 69 D C -0.879 175.432 176.300 0.017 0.000 1.371 69 D CA -0.297 53.750 54.000 0.078 0.000 0.823 69 D CB 0.079 40.987 40.800 0.180 0.000 1.126 69 D HN -0.536 7.814 8.370 0.066 0.059 0.467 70 E N 0.590 120.786 120.200 -0.006 0.000 2.047 70 E HA -0.338 3.956 4.350 -0.094 0.000 0.191 70 E C 1.295 177.854 176.600 -0.068 0.000 0.987 70 E CA 3.366 59.737 56.400 -0.047 0.000 0.799 70 E CB -1.222 28.469 29.700 -0.016 0.000 0.752 70 E HN -0.230 8.082 8.360 0.012 0.056 0.449 71 A N -0.190 122.611 122.820 -0.032 0.000 1.972 71 A HA -0.317 3.980 4.320 -0.037 0.000 0.219 71 A C 1.739 179.302 177.584 -0.036 0.000 1.169 71 A CA 2.936 54.955 52.037 -0.030 0.000 0.635 71 A CB -1.091 17.903 19.000 -0.010 0.000 0.810 71 A HN 0.238 8.380 8.150 -0.013 0.000 0.446 72 D N -1.704 118.683 120.400 -0.022 0.000 2.149 72 D HA -0.218 4.436 4.640 0.022 0.000 0.201 72 D C 1.612 177.865 176.300 -0.079 0.000 0.972 72 D CA 2.249 56.256 54.000 0.012 0.000 0.835 72 D CB -0.255 40.602 40.800 0.095 0.000 0.966 72 D HN -0.184 8.150 8.370 -0.012 0.029 0.476 73 A N 0.254 122.892 122.820 -0.304 0.000 1.902 73 A HA -0.240 3.172 4.320 -1.513 0.000 0.217 73 A C 2.268 179.598 177.584 -0.422 0.000 1.181 73 A CA 3.147 54.673 52.037 -0.851 0.000 0.623 73 A CB -0.629 17.794 19.000 -0.962 0.000 0.818 73 A HN 0.239 8.091 8.150 -0.204 0.177 0.443 74 I N -0.936 119.509 120.570 -0.209 0.000 2.163 74 I HA -0.491 3.636 4.170 -0.071 0.000 0.243 74 I C 1.981 178.077 176.117 -0.035 0.000 1.085 74 I CA 3.246 64.493 61.300 -0.089 0.000 1.347 74 I CB -1.066 36.898 38.000 -0.059 0.000 1.044 74 I HN 0.344 8.266 8.210 -0.189 0.175 0.408 75 Q N -0.356 119.426 119.800 -0.029 0.000 2.167 75 Q HA -0.279 4.073 4.340 0.019 0.000 0.202 75 Q C 2.368 178.384 176.000 0.026 0.000 0.970 75 Q CA 3.028 58.836 55.803 0.010 0.000 0.855 75 Q CB -0.547 28.201 28.738 0.016 0.000 0.911 75 Q HN -0.096 8.147 8.270 -0.045 0.000 0.438 76 A N 1.065 123.901 122.820 0.026 0.000 1.898 76 A HA -0.158 4.214 4.320 0.086 0.000 0.214 76 A C 1.949 179.556 177.584 0.038 0.000 1.183 76 A CA 2.741 54.827 52.037 0.082 0.000 0.622 76 A CB -0.492 18.659 19.000 0.251 0.000 0.824 76 A HN -0.110 8.021 8.150 -0.012 0.012 0.444 77 I N -0.696 119.859 120.570 -0.026 0.000 2.208 77 I HA -0.486 3.664 4.170 -0.034 0.000 0.245 77 I C 2.068 178.155 176.117 -0.052 0.000 1.097 77 I CA 3.244 64.519 61.300 -0.043 0.000 1.363 77 I CB -0.853 37.107 38.000 -0.066 0.000 1.051 77 I HN 0.732 8.775 8.210 -0.088 0.114 0.413 78 T N 0.837 115.408 114.554 0.028 0.000 2.746 78 T HA -0.400 3.934 4.350 -0.027 0.000 0.267 78 T C 1.782 176.468 174.700 -0.023 0.000 1.039 78 T CA 5.686 67.818 62.100 0.052 0.000 1.142 78 T CB -0.577 68.389 68.868 0.162 0.000 0.866 78 T HN 0.189 8.459 8.240 0.051 0.000 0.444 79 D N 2.467 122.867 120.400 0.001 0.000 2.092 79 D HA -0.247 4.392 4.640 -0.001 0.000 0.193 79 D C 2.023 178.307 176.300 -0.027 0.000 0.994 79 D CA 3.538 57.536 54.000 -0.003 0.000 0.828 79 D CB 0.315 41.126 40.800 0.018 0.000 0.963 79 D HN -0.769 7.613 8.370 0.019 0.000 0.450 80 V N -2.721 117.176 119.914 -0.028 0.000 2.427 80 V HA -0.328 3.776 4.120 -0.026 0.000 0.248 80 V C 1.845 177.884 176.094 -0.091 0.000 1.051 80 V CA 3.801 66.079 62.300 -0.038 0.000 1.048 80 V CB -0.974 30.845 31.823 -0.007 0.000 0.666 80 V HN 0.006 8.190 8.190 -0.011 0.000 0.456 81 L N -0.209 120.918 121.223 -0.159 0.000 2.093 81 L HA -0.395 3.813 4.340 -0.220 0.000 0.208 81 L C 2.300 179.042 176.870 -0.214 0.000 1.085 81 L CA 3.256 57.941 54.840 -0.259 0.000 0.755 81 L CB -0.736 41.010 42.059 -0.522 0.000 0.904 81 L HN 0.494 8.525 8.230 -0.155 0.107 0.435 82 S N -0.680 114.928 115.700 -0.153 0.000 2.414 82 S HA -0.108 4.493 4.470 -0.108 -0.196 0.227 82 S C 2.325 176.885 174.600 -0.067 0.000 1.022 82 S CA 2.852 60.996 58.200 -0.094 0.000 0.958 82 S CB 0.063 63.234 63.200 -0.048 0.000 0.797 82 S HN 0.085 8.314 8.310 -0.135 0.000 0.493 83 K N 1.143 121.508 120.400 -0.057 0.000 2.097 83 K HA -0.192 4.112 4.320 -0.026 0.000 0.206 83 K C 2.046 178.619 176.600 -0.045 0.000 1.049 83 K CA 2.074 58.338 56.287 -0.038 0.000 0.933 83 K CB -0.244 32.240 32.500 -0.027 0.000 0.717 83 K HN -0.300 7.845 8.250 -0.061 0.068 0.442 84 E N -5.442 114.714 120.200 -0.074 0.000 2.489 84 E HA 0.025 4.338 4.350 -0.063 0.000 0.193 84 E C 0.209 176.730 176.600 -0.131 0.000 1.057 84 E CA -1.117 55.227 56.400 -0.093 0.000 0.866 84 E CB 0.051 29.687 29.700 -0.107 0.000 0.916 84 E HN -0.197 7.919 8.360 -0.088 0.192 0.500 85 G N -2.105 106.627 108.800 -0.113 0.000 2.143 85 G HA2 -0.349 3.564 3.960 -0.078 0.000 0.248 85 G HA3 -0.349 3.554 3.960 -0.095 0.000 0.248 85 G C 0.375 175.187 174.900 -0.147 0.000 0.991 85 G CA 0.926 45.961 45.100 -0.109 0.000 0.689 85 G HN -0.728 7.307 8.290 -0.100 0.195 0.522 86 L N -1.800 119.311 121.223 -0.187 0.000 2.612 86 L HA 0.059 4.287 4.340 -0.186 0.000 0.230 86 L C -1.427 175.329 176.870 -0.190 0.000 1.140 86 L CA 0.469 55.186 54.840 -0.205 0.000 0.896 86 L CB -0.656 41.262 42.059 -0.235 0.000 1.065 86 L HN 0.140 8.217 8.230 -0.195 0.036 0.447 87 T N -3.839 110.621 114.554 -0.157 0.000 2.830 87 T HA 0.269 4.746 4.350 -0.022 -0.141 0.322 87 T C -1.746 172.933 174.700 -0.036 0.000 1.501 87 T CA -1.466 60.590 62.100 -0.074 0.000 1.036 87 T CB 1.637 70.452 68.868 -0.087 0.000 1.379 87 T HN -0.902 7.160 8.240 -0.150 0.088 0.493 88 E N 0.000 120.207 120.200 0.011 0.000 2.725 88 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 88 E CA 0.000 56.408 56.400 0.013 0.000 0.976 88 E CB 0.000 29.710 29.700 0.017 0.000 0.812 88 E HN 0.000 8.380 8.360 0.033 0.000 0.440