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 1s6d_1_A DATA FIRST_RESID 1 DATA SEQUENCE PYGRGRTESG cYQQMEEAEM LNHcGMYLMK NLGERSQVSP RMREEDHKQL DATA SEQUENCE ccMQLKNLDE KcMcPAIMMM LNEPMWIRMR DQVMSMAHNL PIEcNLMSQP DATA SEQUENCE cQM 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 P HA 0.000 4.318 4.420 -0.170 0.000 0.216 1 P C 0.000 177.323 177.300 0.038 0.000 1.155 1 P CA 0.000 63.076 63.100 -0.040 0.000 0.800 1 P CB 0.000 31.702 31.700 0.003 0.000 0.726 2 Y N -3.004 117.346 120.300 0.084 0.000 2.889 2 Y HA 0.266 4.948 4.550 0.220 0.000 0.317 2 Y C -1.343 174.608 175.900 0.086 0.000 1.414 2 Y CA -1.156 57.063 58.100 0.198 0.000 1.091 2 Y CB 0.727 39.377 38.460 0.317 0.000 1.358 2 Y HN -0.741 7.765 8.280 0.378 0.000 0.487 3 G N -1.256 107.354 108.800 -0.317 0.000 3.022 3 G HA2 0.167 3.752 3.960 -0.625 0.000 0.284 3 G HA3 0.167 4.245 3.960 -0.195 -0.236 0.284 3 G C -1.816 172.916 174.900 -0.280 0.000 1.375 3 G CA -0.497 44.349 45.100 -0.424 0.000 0.902 3 G HN -0.006 8.361 8.290 0.128 0.000 0.538 4 R N -0.284 120.123 120.500 -0.156 0.000 2.435 4 R HA 0.225 4.597 4.340 0.053 0.000 0.308 4 R C -0.999 175.296 176.300 -0.008 0.000 0.975 4 R CA -0.415 55.668 56.100 -0.028 0.000 0.867 4 R CB 0.969 31.250 30.300 -0.032 0.000 1.171 4 R HN 0.077 8.250 8.270 -0.162 0.000 0.470 5 G N 4.173 112.986 108.800 0.021 0.000 2.378 5 G HA2 0.182 4.147 3.960 0.008 0.000 0.291 5 G HA3 0.182 4.150 3.960 0.013 0.000 0.291 5 G C -1.540 173.374 174.900 0.022 0.000 1.421 5 G CA 0.303 45.412 45.100 0.015 0.000 1.154 5 G HN 0.143 8.460 8.290 0.046 0.000 0.590 6 R N 0.781 121.292 120.500 0.018 0.000 2.532 6 R HA 0.292 4.642 4.340 0.016 0.000 0.272 6 R C -0.569 175.740 176.300 0.014 0.000 1.032 6 R CA -0.650 55.459 56.100 0.015 0.000 1.089 6 R CB 1.039 31.346 30.300 0.012 0.000 1.098 6 R HN 0.004 8.283 8.270 0.015 0.000 0.526 7 T N 0.318 114.880 114.554 0.014 0.000 2.843 7 T HA 0.026 4.385 4.350 0.016 0.000 0.337 7 T C -0.975 173.737 174.700 0.020 0.000 1.754 7 T CA -0.568 61.543 62.100 0.018 0.000 1.052 7 T CB 1.015 69.897 68.868 0.023 0.000 1.588 7 T HN -0.127 8.119 8.240 0.010 0.000 0.493 8 E N 2.008 122.223 120.200 0.024 0.000 2.435 8 E HA 0.033 4.397 4.350 0.024 0.000 0.256 8 E C -0.714 175.916 176.600 0.051 0.000 1.245 8 E CA 0.075 56.493 56.400 0.031 0.000 0.989 8 E CB 0.499 30.217 29.700 0.030 0.000 0.983 8 E HN -0.023 8.350 8.360 0.022 0.000 0.480 9 S N -0.334 115.408 115.700 0.070 0.000 2.546 9 S HA -0.159 4.405 4.470 0.158 0.000 0.290 9 S C -0.225 174.442 174.600 0.112 0.000 1.290 9 S CA 0.757 59.034 58.200 0.129 0.000 1.069 9 S CB -0.018 63.280 63.200 0.163 0.000 0.846 9 S HN 0.125 8.470 8.310 0.058 0.000 0.495 10 G N 4.355 113.237 108.800 0.136 0.000 3.450 10 G HA2 -0.075 3.925 3.960 0.066 0.000 0.147 10 G HA3 -0.075 3.928 3.960 0.071 0.000 0.147 10 G C -0.060 174.895 174.900 0.091 0.000 1.269 10 G CA 0.450 45.602 45.100 0.087 0.000 1.388 10 G HN -0.219 8.192 8.290 0.201 0.000 0.731 11 c N 2.700 121.355 118.600 0.091 0.000 2.385 11 c HA -0.253 4.348 4.570 0.052 0.000 0.275 11 c C 1.198 175.354 174.090 0.110 0.000 1.207 11 c CA 2.482 58.860 56.329 0.082 0.000 1.760 11 c CB -1.686 40.872 42.510 0.080 0.000 2.051 11 c HN 0.338 8.618 8.230 0.083 0.000 0.467 12 Y N 0.282 120.597 120.300 0.025 0.000 2.062 12 Y HA -0.606 3.965 4.550 0.036 0.000 0.276 12 Y C 1.328 177.248 175.900 0.034 0.000 1.189 12 Y CA 3.331 61.450 58.100 0.032 0.000 1.130 12 Y CB -0.658 37.820 38.460 0.031 0.000 0.959 12 Y HN -0.231 8.210 8.280 0.268 0.000 0.499 13 Q N -1.853 117.819 119.800 -0.212 0.000 2.135 13 Q HA -0.392 3.815 4.340 -0.538 -0.190 0.204 13 Q C 2.723 178.618 176.000 -0.174 0.000 0.981 13 Q CA 3.018 58.647 55.803 -0.289 0.000 0.856 13 Q CB -0.365 28.322 28.738 -0.086 0.000 0.902 13 Q HN -0.278 7.970 8.270 0.085 0.073 0.425 14 Q N -2.573 117.181 119.800 -0.076 0.000 2.436 14 Q HA -0.223 4.088 4.340 -0.047 0.000 0.209 14 Q C 2.199 178.175 176.000 -0.039 0.000 0.965 14 Q CA 2.236 58.013 55.803 -0.043 0.000 0.910 14 Q CB -0.126 28.607 28.738 -0.008 0.000 0.980 14 Q HN -0.310 7.860 8.270 -0.033 0.081 0.491 15 M N 0.245 119.814 119.600 -0.051 0.000 2.115 15 M HA -0.295 4.196 4.480 0.018 0.000 0.261 15 M C 1.948 178.231 176.300 -0.029 0.000 1.079 15 M CA 3.338 58.633 55.300 -0.009 0.000 1.143 15 M CB 0.355 32.983 32.600 0.047 0.000 1.332 15 M HN -0.269 7.770 8.290 -0.083 0.201 0.421 16 E N -1.539 118.593 120.200 -0.113 0.000 2.147 16 E HA -0.374 3.965 4.350 -0.018 0.000 0.199 16 E C 2.467 179.041 176.600 -0.044 0.000 1.005 16 E CA 2.717 59.066 56.400 -0.084 0.000 0.810 16 E CB -1.221 28.370 29.700 -0.182 0.000 0.736 16 E HN -0.307 7.907 8.360 -0.243 0.000 0.460 17 E N 0.178 120.344 120.200 -0.057 0.000 2.204 17 E HA -0.182 4.152 4.350 -0.026 0.000 0.194 17 E C -0.247 176.350 176.600 -0.004 0.000 0.989 17 E CA 1.379 57.762 56.400 -0.030 0.000 0.824 17 E CB 0.315 29.994 29.700 -0.036 0.000 0.756 17 E HN -0.533 7.763 8.360 -0.089 0.011 0.477 18 A N -1.643 121.180 122.820 0.005 0.000 3.105 18 A HA 0.325 4.661 4.320 0.027 0.000 0.297 18 A C -1.442 176.173 177.584 0.052 0.000 0.977 18 A CA -1.309 50.742 52.037 0.024 0.000 1.020 18 A CB 0.391 19.398 19.000 0.012 0.000 1.098 18 A HN -0.626 7.365 8.150 -0.006 0.155 0.497 19 E N 0.536 120.784 120.200 0.081 0.000 3.024 19 E HA -0.311 4.180 4.350 0.120 -0.070 0.224 19 E C 0.382 177.086 176.600 0.174 0.000 1.135 19 E CA 0.625 57.105 56.400 0.134 0.000 0.934 19 E CB -1.599 28.192 29.700 0.151 0.000 0.977 19 E HN -0.505 7.895 8.360 0.067 0.000 0.537 20 M N 0.866 120.541 119.600 0.124 0.000 2.325 20 M HA 0.037 4.559 4.480 0.070 0.000 0.265 20 M C -0.500 175.875 176.300 0.125 0.000 1.094 20 M CA 2.778 58.133 55.300 0.092 0.000 1.161 20 M CB 0.991 33.621 32.600 0.050 0.000 1.358 20 M HN -0.012 8.341 8.290 0.105 0.000 0.446 21 L N -1.618 119.673 121.223 0.113 0.000 3.029 21 L HA 0.284 4.671 4.340 0.080 0.000 0.231 21 L C -1.183 175.779 176.870 0.152 0.000 1.327 21 L CA -0.262 54.619 54.840 0.069 0.000 1.166 21 L CB -2.176 39.857 42.059 -0.044 0.000 1.532 21 L HN -0.044 8.250 8.230 0.107 0.000 0.473 22 N N 0.021 118.901 118.700 0.299 0.000 2.516 22 N HA -0.028 5.059 4.740 0.578 0.000 0.197 22 N C 0.696 176.388 175.510 0.304 0.000 1.064 22 N CA 1.161 54.433 53.050 0.370 0.000 0.866 22 N CB 1.794 40.419 38.487 0.231 0.000 1.255 22 N HN -0.559 7.937 8.380 0.336 0.086 0.447 23 H N 0.574 119.764 119.070 0.201 0.000 2.384 23 H HA 0.005 4.708 4.556 0.245 0.000 0.300 23 H C 1.154 176.647 175.328 0.275 0.000 1.057 23 H CA 3.501 59.682 56.048 0.222 0.000 1.370 23 H CB 0.714 30.547 29.762 0.119 0.000 1.417 23 H HN -0.399 8.249 8.280 0.613 0.000 0.527 24 c N -2.005 116.798 118.600 0.338 0.000 2.422 24 c HA -0.138 4.666 4.570 0.258 -0.080 0.286 24 c C 1.873 176.107 174.090 0.240 0.000 1.412 24 c CA 2.800 59.276 56.329 0.245 0.000 1.786 24 c CB -1.455 41.138 42.510 0.139 0.000 1.835 24 c HN 0.253 8.675 8.230 0.319 0.000 0.533 25 G N -1.514 107.436 108.800 0.249 0.000 2.394 25 G HA2 -0.302 3.646 3.960 -0.020 0.000 0.215 25 G HA3 -0.302 3.924 3.960 0.443 0.000 0.215 25 G C 0.954 176.153 174.900 0.499 0.000 1.165 25 G CA 1.492 46.761 45.100 0.281 0.000 0.784 25 G HN -0.032 8.353 8.290 0.296 0.082 0.535 26 M N 1.939 121.795 119.600 0.427 0.000 2.108 26 M HA -0.433 4.203 4.480 0.259 0.000 0.261 26 M C 0.683 177.138 176.300 0.260 0.000 1.066 26 M CA 3.369 58.850 55.300 0.300 0.000 1.107 26 M CB 0.046 32.802 32.600 0.261 0.000 1.356 26 M HN -0.608 7.838 8.290 0.412 0.091 0.406 27 Y N -3.083 117.298 120.300 0.135 0.000 2.256 27 Y HA -0.326 4.246 4.550 0.037 0.000 0.288 27 Y C 0.817 176.759 175.900 0.071 0.000 1.155 27 Y CA 2.750 60.891 58.100 0.068 0.000 1.203 27 Y CB 0.091 38.579 38.460 0.047 0.000 0.980 27 Y HN -0.792 7.739 8.280 0.417 0.000 0.530 28 L N -4.920 116.291 121.223 -0.020 0.000 2.354 28 L HA -0.039 4.110 4.340 -0.318 0.000 0.212 28 L C 2.040 178.916 176.870 0.009 0.000 1.091 28 L CA 1.054 55.829 54.840 -0.110 0.000 0.828 28 L CB 0.224 42.268 42.059 -0.025 0.000 0.973 28 L HN -0.729 7.474 8.230 0.185 0.138 0.461 29 M N -1.371 118.312 119.600 0.138 0.000 2.494 29 M HA -0.043 4.514 4.480 0.129 0.000 0.232 29 M C 0.389 176.726 176.300 0.062 0.000 1.137 29 M CA 0.497 55.887 55.300 0.149 0.000 1.012 29 M CB -0.371 32.377 32.600 0.247 0.000 1.567 29 M HN 0.220 8.426 8.290 0.206 0.207 0.486 30 K N -1.811 118.603 120.400 0.024 0.000 2.361 30 K HA -0.160 4.176 4.320 0.026 0.000 0.196 30 K C -0.230 176.360 176.600 -0.017 0.000 1.039 30 K CA 1.815 58.108 56.287 0.010 0.000 1.001 30 K CB 0.053 32.563 32.500 0.018 0.000 0.795 30 K HN -0.509 7.648 8.250 -0.006 0.090 0.495 31 N N -2.855 115.821 118.700 -0.039 0.000 2.197 31 N HA 0.094 4.818 4.740 -0.028 0.000 0.201 31 N C 1.277 176.775 175.510 -0.019 0.000 1.148 31 N CA 0.338 53.365 53.050 -0.037 0.000 0.883 31 N CB 0.984 39.431 38.487 -0.066 0.000 1.012 31 N HN -0.732 7.588 8.380 -0.054 0.028 0.507 32 L N -2.287 118.934 121.223 -0.003 0.000 2.395 32 L HA -0.030 4.313 4.340 0.005 0.000 0.218 32 L C 0.488 177.361 176.870 0.004 0.000 1.130 32 L CA 0.862 55.708 54.840 0.011 0.000 0.826 32 L CB 0.254 42.340 42.059 0.045 0.000 0.941 32 L HN -0.612 7.458 8.230 0.003 0.162 0.451 33 G N -2.405 106.394 108.800 -0.001 0.000 4.002 33 G HA2 0.111 4.066 3.960 -0.008 0.000 0.280 33 G HA3 0.111 4.064 3.960 -0.012 0.000 0.280 33 G C -1.707 173.188 174.900 -0.007 0.000 3.418 33 G CA -0.166 44.930 45.100 -0.007 0.000 0.589 33 G HN -0.698 7.556 8.290 0.001 0.037 0.283 34 E N 0.995 121.191 120.200 -0.006 0.000 2.321 34 E HA 0.045 4.393 4.350 -0.003 0.000 0.281 34 E C -1.042 175.556 176.600 -0.003 0.000 0.910 34 E CA -0.265 56.133 56.400 -0.003 0.000 0.770 34 E CB 2.847 32.548 29.700 0.001 0.000 1.225 34 E HN -0.167 8.189 8.360 -0.006 0.000 0.417 35 R N 5.102 125.600 120.500 -0.002 0.000 2.637 35 R HA -0.124 4.215 4.340 -0.003 0.000 0.331 35 R C 0.234 176.534 176.300 -0.000 0.000 1.166 35 R CA 0.827 56.926 56.100 -0.002 0.000 0.993 35 R CB -0.356 29.944 30.300 -0.001 0.000 1.012 35 R HN 0.448 8.717 8.270 -0.002 0.000 0.461 36 S N 3.348 119.047 115.700 -0.002 0.000 2.400 36 S HA -0.334 4.136 4.470 -0.001 0.000 0.232 36 S C 0.099 174.699 174.600 0.001 0.000 1.025 36 S CA 1.523 59.722 58.200 -0.001 0.000 0.993 36 S CB 0.443 63.641 63.200 -0.004 0.000 0.808 36 S HN -0.037 8.271 8.310 -0.003 0.000 0.478 37 Q N -0.560 119.240 119.800 0.000 0.000 2.687 37 Q HA -0.119 4.222 4.340 0.001 0.000 0.341 37 Q C -1.103 174.899 176.000 0.003 0.000 1.074 37 Q CA 0.560 56.363 55.803 0.001 0.000 1.115 37 Q CB -0.072 28.666 28.738 0.001 0.000 0.996 37 Q HN -0.432 7.828 8.270 -0.001 0.010 0.397 38 V N 3.571 123.487 119.914 0.003 0.000 2.567 38 V HA 0.164 4.287 4.120 0.005 0.000 0.298 38 V C -1.012 175.085 176.094 0.005 0.000 1.047 38 V CA -1.180 61.123 62.300 0.005 0.000 0.880 38 V CB 1.792 33.619 31.823 0.006 0.000 1.009 38 V HN -0.129 8.063 8.190 0.003 0.000 0.429 39 S N 8.406 124.108 115.700 0.005 0.000 2.335 39 S HA 0.079 4.551 4.470 0.004 0.000 0.217 39 S C -0.432 174.171 174.600 0.005 0.000 1.032 39 S CA 0.787 58.989 58.200 0.004 0.000 0.985 39 S CB -0.281 62.922 63.200 0.004 0.000 0.896 39 S HN 0.304 8.616 8.310 0.005 0.000 0.445 40 P HA 0.149 4.572 4.420 0.006 0.000 0.312 40 P C 0.117 177.421 177.300 0.007 0.000 1.307 40 P CA -0.465 62.639 63.100 0.006 0.000 0.738 40 P CB 0.644 32.349 31.700 0.007 0.000 1.422 41 R N -1.053 119.451 120.500 0.007 0.000 2.205 41 R HA -0.225 4.120 4.340 0.007 0.000 0.221 41 R C 0.169 176.475 176.300 0.009 0.000 1.101 41 R CA 2.187 58.291 56.100 0.008 0.000 0.869 41 R CB 0.135 30.439 30.300 0.008 0.000 0.815 41 R HN 0.090 8.365 8.270 0.007 0.000 0.434 42 M N -4.663 114.944 119.600 0.011 0.000 3.815 42 M HA 0.098 4.586 4.480 0.012 0.000 0.347 42 M C -1.811 174.498 176.300 0.015 0.000 1.626 42 M CA -0.663 54.645 55.300 0.013 0.000 0.844 42 M CB 3.224 35.834 32.600 0.016 0.000 2.202 42 M HN -0.728 7.568 8.290 0.011 0.000 0.467 43 R N 0.125 120.636 120.500 0.018 0.000 5.297 43 R HA 0.054 4.405 4.340 0.019 0.000 0.244 43 R C -2.389 173.927 176.300 0.026 0.000 0.965 43 R CA 0.058 56.170 56.100 0.020 0.000 1.454 43 R CB 1.416 31.727 30.300 0.019 0.000 1.201 43 R HN 0.278 8.560 8.270 0.020 0.000 0.681 44 E N 2.829 123.045 120.200 0.026 0.000 3.969 44 E HA 0.104 4.476 4.350 0.035 0.000 0.392 44 E C -1.188 175.415 176.600 0.006 0.000 1.040 44 E CA -0.434 55.986 56.400 0.034 0.000 0.784 44 E CB 0.068 29.804 29.700 0.060 0.000 1.278 44 E HN 0.111 8.483 8.360 0.020 0.000 0.515 45 E N 6.096 126.277 120.200 -0.032 0.000 2.569 45 E HA -0.176 4.114 4.350 -0.100 0.000 0.258 45 E C -1.247 175.197 176.600 -0.260 0.000 1.390 45 E CA -0.093 56.214 56.400 -0.155 0.000 1.049 45 E CB 0.552 30.119 29.700 -0.221 0.000 1.009 45 E HN 0.044 8.403 8.360 -0.002 0.000 0.580 46 D N -0.988 119.124 120.400 -0.479 0.000 2.365 46 D HA 0.070 4.452 4.640 -0.430 0.000 0.235 46 D C -1.453 174.601 176.300 -0.410 0.000 1.368 46 D CA 0.046 53.787 54.000 -0.431 0.000 1.001 46 D CB 0.814 41.444 40.800 -0.282 0.000 1.364 46 D HN 0.142 8.181 8.370 -0.553 0.000 0.577 47 H N 5.114 124.161 119.070 -0.038 0.000 2.486 47 H HA 0.267 4.810 4.556 -0.022 0.000 0.239 47 H C -0.745 174.560 175.328 -0.039 0.000 1.480 47 H CA -0.857 55.192 56.048 0.001 0.000 1.324 47 H CB -0.592 29.243 29.762 0.122 0.000 1.486 47 H HN 0.168 8.269 8.280 -0.297 0.000 0.544 48 K N 1.043 121.430 120.400 -0.021 0.000 2.353 48 K HA 0.165 4.472 4.320 -0.021 0.000 0.195 48 K C 0.954 177.541 176.600 -0.022 0.000 1.031 48 K CA 0.872 57.129 56.287 -0.050 0.000 1.079 48 K CB 1.034 33.452 32.500 -0.137 0.000 0.857 48 K HN 0.104 8.325 8.250 -0.049 0.000 0.535 49 Q N -1.023 118.770 119.800 -0.011 0.000 2.392 49 Q HA -0.093 4.233 4.340 -0.023 0.000 0.219 49 Q C 1.042 177.017 176.000 -0.040 0.000 0.895 49 Q CA 2.099 57.889 55.803 -0.021 0.000 0.929 49 Q CB -0.094 28.634 28.738 -0.018 0.000 1.077 49 Q HN 0.174 8.404 8.270 0.009 0.045 0.532 50 L N -1.941 119.247 121.223 -0.057 0.000 2.240 50 L HA -0.168 4.068 4.340 -0.172 0.000 0.211 50 L C 1.300 178.079 176.870 -0.152 0.000 1.106 50 L CA 2.686 57.419 54.840 -0.179 0.000 0.793 50 L CB -0.052 41.786 42.059 -0.368 0.000 0.927 50 L HN 0.083 8.311 8.230 -0.004 0.000 0.446 51 c N -3.201 115.373 118.600 -0.043 0.000 2.544 51 c HA 0.199 4.976 4.570 0.009 -0.202 0.280 51 c C 1.845 175.932 174.090 -0.005 0.000 1.295 51 c CA 0.886 57.218 56.329 0.006 0.000 1.702 51 c CB -2.116 40.430 42.510 0.060 0.000 2.090 51 c HN -0.345 7.882 8.230 -0.005 0.000 0.493 52 c N 1.609 120.204 118.600 -0.007 0.000 2.409 52 c HA -0.252 4.317 4.570 -0.001 0.000 0.288 52 c C 1.611 175.691 174.090 -0.016 0.000 1.395 52 c CA 3.774 60.098 56.329 -0.008 0.000 1.792 52 c CB -2.051 40.453 42.510 -0.010 0.000 1.847 52 c HN -0.246 7.980 8.230 -0.006 0.000 0.534 53 M N 0.782 120.364 119.600 -0.031 0.000 2.111 53 M HA -0.234 4.229 4.480 -0.028 0.000 0.257 53 M C 1.816 178.099 176.300 -0.028 0.000 1.096 53 M CA 2.450 57.728 55.300 -0.036 0.000 1.117 53 M CB -0.507 32.056 32.600 -0.061 0.000 1.265 53 M HN -0.561 7.545 8.290 -0.040 0.159 0.427 54 Q N -0.316 119.463 119.800 -0.036 0.000 2.197 54 Q HA -0.354 3.975 4.340 -0.018 0.000 0.207 54 Q C 2.765 178.764 176.000 -0.001 0.000 0.984 54 Q CA 3.550 59.343 55.803 -0.017 0.000 0.869 54 Q CB -0.338 28.393 28.738 -0.011 0.000 0.906 54 Q HN -0.559 7.675 8.270 -0.060 0.000 0.426 55 L N -2.938 118.287 121.223 0.003 0.000 2.129 55 L HA -0.365 3.985 4.340 0.017 0.000 0.212 55 L C 1.229 178.103 176.870 0.007 0.000 1.087 55 L CA 2.932 57.778 54.840 0.010 0.000 0.757 55 L CB -0.215 41.850 42.059 0.011 0.000 0.896 55 L HN -0.010 8.206 8.230 -0.002 0.013 0.434 56 K N -4.424 115.977 120.400 0.000 0.000 2.062 56 K HA -0.278 4.043 4.320 0.002 0.000 0.205 56 K C 0.870 177.470 176.600 -0.000 0.000 1.051 56 K CA 1.897 58.184 56.287 -0.001 0.000 0.941 56 K CB -0.001 32.496 32.500 -0.005 0.000 0.719 56 K HN -0.123 8.005 8.250 -0.004 0.120 0.440 57 N N -2.065 116.633 118.700 -0.002 0.000 2.247 57 N HA -0.224 4.514 4.740 -0.003 0.000 0.189 57 N C 0.920 176.432 175.510 0.003 0.000 1.009 57 N CA 2.102 55.152 53.050 -0.001 0.000 0.872 57 N CB 0.378 38.863 38.487 -0.004 0.000 0.980 57 N HN -0.717 7.589 8.380 -0.006 0.071 0.436 58 L N -0.883 120.344 121.223 0.008 0.000 2.468 58 L HA 0.034 4.381 4.340 0.011 0.000 0.254 58 L C -0.624 176.253 176.870 0.012 0.000 1.171 58 L CA -0.323 54.524 54.840 0.012 0.000 0.809 58 L CB 0.998 43.068 42.059 0.019 0.000 1.155 58 L HN -0.629 7.478 8.230 0.008 0.127 0.473 59 D N -1.071 119.337 120.400 0.014 0.000 2.339 59 D HA -0.020 4.626 4.640 0.010 0.000 0.245 59 D C 1.388 177.697 176.300 0.014 0.000 1.115 59 D CA -0.310 53.698 54.000 0.013 0.000 0.917 59 D CB 1.286 42.095 40.800 0.014 0.000 1.192 59 D HN -0.077 8.303 8.370 0.017 0.000 0.428 60 E N 2.071 122.278 120.200 0.012 0.000 2.265 60 E HA -0.372 3.986 4.350 0.012 0.000 0.196 60 E C 1.207 177.816 176.600 0.015 0.000 0.996 60 E CA 3.166 59.573 56.400 0.012 0.000 0.832 60 E CB 0.124 29.829 29.700 0.008 0.000 0.756 60 E HN 0.573 8.939 8.360 0.009 0.000 0.491 61 K N -5.041 115.368 120.400 0.016 0.000 2.418 61 K HA -0.048 4.283 4.320 0.017 0.000 0.195 61 K C 0.014 176.629 176.600 0.025 0.000 1.035 61 K CA 1.808 58.106 56.287 0.018 0.000 1.003 61 K CB -0.345 32.165 32.500 0.016 0.000 0.793 61 K HN -0.109 8.115 8.250 0.014 0.035 0.494 62 c N -1.089 117.527 118.600 0.028 0.000 2.693 62 c HA 0.174 4.769 4.570 0.042 0.000 0.286 62 c C -0.110 174.002 174.090 0.036 0.000 1.277 62 c CA -1.073 55.277 56.329 0.036 0.000 1.705 62 c CB -1.345 41.186 42.510 0.036 0.000 1.879 62 c HN -0.098 7.956 8.230 0.023 0.190 0.607 63 M N 3.197 122.816 119.600 0.031 0.000 3.344 63 M HA 0.213 4.713 4.480 0.033 0.000 0.224 63 M C -1.577 174.746 176.300 0.039 0.000 1.164 63 M CA -0.069 55.250 55.300 0.032 0.000 1.135 63 M CB -2.340 30.274 32.600 0.024 0.000 1.228 63 M HN -0.509 7.617 8.290 0.027 0.180 0.586 64 c N -0.968 117.660 118.600 0.045 0.000 5.332 64 c HA 0.193 4.807 4.570 0.073 0.000 0.303 64 c C -1.328 172.796 174.090 0.056 0.000 0.689 64 c CA 3.013 59.377 56.329 0.058 0.000 2.260 64 c CB -1.036 41.505 42.510 0.052 0.000 1.917 64 c HN -0.182 8.020 8.230 0.044 0.054 0.329 65 P HA -0.008 4.438 4.420 0.045 0.000 0.221 65 P C 0.968 178.296 177.300 0.047 0.000 1.155 65 P CA 2.508 65.634 63.100 0.044 0.000 0.812 65 P CB -0.083 31.641 31.700 0.039 0.000 0.801 66 A N -1.011 121.844 122.820 0.058 0.000 1.855 66 A HA -0.209 4.175 4.320 0.107 0.000 0.215 66 A C 2.150 179.774 177.584 0.066 0.000 1.191 66 A CA 2.726 54.812 52.037 0.082 0.000 0.613 66 A CB -0.790 18.259 19.000 0.081 0.000 0.829 66 A HN 0.054 8.235 8.150 0.053 0.000 0.442 67 I N -0.907 119.686 120.570 0.039 0.000 2.121 67 I HA -0.550 3.619 4.170 -0.002 0.000 0.243 67 I C 1.754 177.860 176.117 -0.019 0.000 1.047 67 I CA 3.666 64.969 61.300 0.005 0.000 1.308 67 I CB -0.542 37.460 38.000 0.004 0.000 1.015 67 I HN -0.172 8.063 8.210 0.042 0.000 0.410 68 M N -1.184 118.407 119.600 -0.016 0.000 2.151 68 M HA -0.490 3.948 4.480 -0.070 0.000 0.256 68 M C 2.493 178.767 176.300 -0.043 0.000 1.072 68 M CA 4.011 59.287 55.300 -0.040 0.000 1.090 68 M CB -0.066 32.520 32.600 -0.023 0.000 1.294 68 M HN -0.827 7.466 8.290 0.005 0.000 0.415 69 M N -1.690 117.891 119.600 -0.030 0.000 2.213 69 M HA -0.290 4.269 4.480 -0.199 -0.198 0.263 69 M C 2.878 179.226 176.300 0.079 0.000 1.062 69 M CA 2.407 57.659 55.300 -0.080 0.000 1.105 69 M CB -1.107 31.451 32.600 -0.071 0.000 1.385 69 M HN -0.300 7.987 8.290 -0.004 0.000 0.417 70 M N -0.230 119.442 119.600 0.121 0.000 2.144 70 M HA -0.291 4.344 4.480 0.258 0.000 0.260 70 M C 0.772 177.130 176.300 0.096 0.000 1.067 70 M CA 3.816 59.195 55.300 0.131 0.000 1.095 70 M CB -0.259 32.345 32.600 0.006 0.000 1.365 70 M HN 0.086 8.300 8.290 0.079 0.124 0.406 71 L N -3.778 117.445 121.223 -0.001 0.000 2.653 71 L HA 0.031 4.442 4.340 0.118 0.000 0.232 71 L C -0.410 176.557 176.870 0.162 0.000 1.169 71 L CA 0.227 55.099 54.840 0.052 0.000 0.951 71 L CB -1.376 40.636 42.059 -0.079 0.000 1.181 71 L HN -0.607 7.490 8.230 -0.031 0.114 0.460 72 N N -3.884 114.897 118.700 0.136 0.000 2.171 72 N HA 0.152 4.932 4.740 0.066 0.000 0.212 72 N C -0.576 175.013 175.510 0.130 0.000 1.184 72 N CA -0.100 52.986 53.050 0.060 0.000 0.888 72 N CB 2.171 40.591 38.487 -0.113 0.000 1.038 72 N HN -0.270 7.965 8.380 0.145 0.232 0.517 73 E N 0.573 120.950 120.200 0.294 0.000 2.435 73 E HA 0.007 4.585 4.350 0.380 0.000 0.254 73 E C -0.816 175.880 176.600 0.159 0.000 1.289 73 E CA -0.756 55.836 56.400 0.321 0.000 0.983 73 E CB 0.307 30.245 29.700 0.395 0.000 1.010 73 E HN -0.870 7.712 8.360 0.371 0.000 0.509 74 P HA 0.043 4.466 4.420 0.005 0.000 0.261 74 P C -1.650 175.582 177.300 -0.113 0.000 1.650 74 P CA 0.846 63.946 63.100 -0.000 0.000 0.846 74 P CB -1.450 30.254 31.700 0.007 0.000 1.758 75 M N -2.221 117.252 119.600 -0.213 0.000 5.062 75 M HA 0.067 4.281 4.480 -0.443 0.000 0.622 75 M C -2.435 173.278 176.300 -0.978 0.000 2.206 75 M CA 0.621 55.577 55.300 -0.573 0.000 0.454 75 M CB 1.946 34.144 32.600 -0.670 0.000 1.476 75 M HN -0.195 7.913 8.290 -0.084 0.132 0.660 76 W N -2.773 118.537 121.300 0.016 0.000 2.320 76 W HA 0.153 4.815 4.660 0.005 0.000 0.287 76 W C -2.611 173.906 176.519 -0.003 0.000 1.041 76 W CA 0.041 57.391 57.345 0.009 0.000 1.148 76 W CB 1.167 30.639 29.460 0.018 0.000 1.046 76 W HN -0.475 7.683 8.180 -0.035 0.000 0.295 77 I N -0.016 120.649 120.570 0.158 0.000 3.694 77 I HA 0.217 4.441 4.170 0.090 0.000 0.259 77 I C 0.498 176.660 176.117 0.074 0.000 1.070 77 I CA -0.164 61.188 61.300 0.086 0.000 1.833 77 I CB 1.658 39.677 38.000 0.033 0.000 1.648 77 I HN -0.225 8.064 8.210 0.131 0.000 0.431 78 R N -0.691 119.841 120.500 0.052 0.000 2.123 78 R HA 0.089 4.450 4.340 0.035 0.000 0.209 78 R C 2.588 178.926 176.300 0.062 0.000 1.078 78 R CA 3.196 59.321 56.100 0.041 0.000 1.028 78 R CB -0.062 30.249 30.300 0.018 0.000 0.939 78 R HN -0.039 8.252 8.270 0.035 0.000 0.463 79 M N -2.399 117.246 119.600 0.075 0.000 2.358 79 M HA -0.255 4.270 4.480 0.074 0.000 0.264 79 M C 0.927 177.355 176.300 0.214 0.000 1.064 79 M CA 3.396 58.760 55.300 0.107 0.000 1.093 79 M CB -0.575 32.065 32.600 0.067 0.000 1.401 79 M HN -0.202 8.118 8.290 0.050 0.000 0.440 80 R N -3.244 117.427 120.500 0.284 0.000 2.189 80 R HA -0.253 4.305 4.340 0.363 0.000 0.218 80 R C 0.866 177.220 176.300 0.091 0.000 1.074 80 R CA 2.091 58.365 56.100 0.290 0.000 0.991 80 R CB -1.540 28.962 30.300 0.336 0.000 0.883 80 R HN -0.278 8.106 8.270 0.241 0.031 0.457 81 D N -1.267 119.171 120.400 0.063 0.000 2.203 81 D HA -0.298 4.336 4.640 -0.011 0.000 0.199 81 D C 1.559 177.857 176.300 -0.002 0.000 0.997 81 D CA 3.414 57.421 54.000 0.011 0.000 0.863 81 D CB -0.153 40.654 40.800 0.011 0.000 0.928 81 D HN -0.103 8.162 8.370 0.082 0.155 0.458 82 Q N -2.374 117.437 119.800 0.018 0.000 2.134 82 Q HA -0.099 4.236 4.340 -0.008 0.000 0.195 82 Q C 2.199 178.189 176.000 -0.017 0.000 0.958 82 Q CA 2.922 58.727 55.803 0.003 0.000 0.840 82 Q CB 0.683 29.429 28.738 0.013 0.000 0.918 82 Q HN -0.762 7.518 8.270 0.048 0.019 0.467 83 V N -1.325 118.580 119.914 -0.014 0.000 3.026 83 V HA -0.351 3.720 4.120 -0.082 0.000 0.265 83 V C 1.097 177.101 176.094 -0.150 0.000 1.121 83 V CA 2.941 65.177 62.300 -0.107 0.000 1.142 83 V CB -1.175 30.503 31.823 -0.241 0.000 0.730 83 V HN -0.851 7.316 8.190 0.048 0.052 0.503 84 M N 1.750 121.283 119.600 -0.112 0.000 2.064 84 M HA -0.318 4.052 4.480 -0.185 0.000 0.260 84 M C 1.454 177.686 176.300 -0.113 0.000 1.073 84 M CA 3.767 58.982 55.300 -0.143 0.000 1.124 84 M CB -0.271 32.251 32.600 -0.129 0.000 1.326 84 M HN 0.317 8.484 8.290 -0.069 0.082 0.410 85 S N -1.344 114.327 115.700 -0.049 0.000 2.387 85 S HA -0.216 4.317 4.470 0.106 0.000 0.226 85 S C 2.306 176.948 174.600 0.069 0.000 1.026 85 S CA 2.172 60.398 58.200 0.043 0.000 0.972 85 S CB 0.403 63.624 63.200 0.035 0.000 0.814 85 S HN -0.280 8.000 8.310 -0.050 0.000 0.477 86 M N 1.890 121.499 119.600 0.016 0.000 2.117 86 M HA -0.201 4.301 4.480 0.036 0.000 0.262 86 M C 1.270 177.591 176.300 0.035 0.000 1.065 86 M CA 1.640 56.953 55.300 0.022 0.000 1.114 86 M CB -0.508 32.087 32.600 -0.008 0.000 1.361 86 M HN -0.375 7.907 8.290 -0.014 0.000 0.408 87 A N -5.617 117.198 122.820 -0.008 0.000 2.359 87 A HA -0.001 4.325 4.320 0.011 0.000 0.240 87 A C -0.019 177.603 177.584 0.062 0.000 1.306 87 A CA 0.288 52.316 52.037 -0.014 0.000 0.898 87 A CB -1.255 17.668 19.000 -0.127 0.000 0.956 87 A HN -0.274 7.723 8.150 -0.051 0.122 0.497 88 H N -1.864 117.188 119.070 -0.030 0.000 2.729 88 H HA 0.100 4.649 4.556 -0.011 0.000 0.263 88 H C -0.230 175.102 175.328 0.005 0.000 0.961 88 H CA 0.706 56.747 56.048 -0.012 0.000 1.217 88 H CB 1.667 31.420 29.762 -0.014 0.000 1.447 88 H HN -0.212 7.945 8.280 0.148 0.213 0.496 89 N N -2.565 116.175 118.700 0.068 0.000 2.332 89 N HA 0.015 4.731 4.740 -0.040 0.000 0.190 89 N C 0.931 176.455 175.510 0.022 0.000 1.117 89 N CA 1.215 54.267 53.050 0.003 0.000 0.883 89 N CB 2.397 40.883 38.487 -0.002 0.000 1.089 89 N HN -0.809 7.628 8.380 0.095 0.000 0.480 90 L N 1.541 122.790 121.223 0.043 0.000 2.017 90 L HA -0.110 4.251 4.340 0.035 0.000 0.208 90 L C -1.455 175.431 176.870 0.027 0.000 1.073 90 L CA 6.256 61.119 54.840 0.039 0.000 0.745 90 L CB -2.165 39.925 42.059 0.052 0.000 0.894 90 L HN -0.674 7.590 8.230 0.057 0.000 0.432 91 P HA -0.130 4.303 4.420 0.022 0.000 0.229 91 P C 0.917 178.231 177.300 0.024 0.000 1.160 91 P CA 2.394 65.511 63.100 0.029 0.000 0.777 91 P CB -0.599 31.124 31.700 0.039 0.000 0.814 92 I N -2.193 118.388 120.570 0.018 0.000 2.333 92 I HA -0.320 3.939 4.170 0.005 -0.086 0.246 92 I C 2.066 178.181 176.117 -0.003 0.000 1.106 92 I CA 3.476 64.776 61.300 0.000 0.000 1.411 92 I CB -0.179 37.804 38.000 -0.027 0.000 1.082 92 I HN -0.383 7.698 8.210 0.023 0.143 0.420 93 E N -0.209 119.990 120.200 -0.001 0.000 2.333 93 E HA -0.272 4.074 4.350 -0.006 0.000 0.198 93 E C 1.037 177.637 176.600 -0.001 0.000 1.007 93 E CA 3.112 59.511 56.400 -0.002 0.000 0.845 93 E CB -0.310 29.390 29.700 0.001 0.000 0.766 93 E HN 0.304 8.554 8.360 0.002 0.111 0.507 94 c N -2.962 115.639 118.600 0.002 0.000 2.673 94 c HA 0.033 4.602 4.570 -0.002 0.000 0.264 94 c C -0.744 173.346 174.090 0.001 0.000 1.304 94 c CA 0.185 56.514 56.329 0.001 0.000 1.727 94 c CB -0.464 42.048 42.510 0.003 0.000 1.932 94 c HN -0.590 7.503 8.230 0.005 0.140 0.563 95 N N -3.240 115.461 118.700 0.002 0.000 2.926 95 N HA -0.344 4.451 4.740 -0.000 -0.055 0.249 95 N C -0.275 175.239 175.510 0.006 0.000 1.100 95 N CA 0.927 53.978 53.050 0.001 0.000 0.777 95 N CB -0.746 37.740 38.487 -0.001 0.000 1.112 95 N HN -0.054 8.120 8.380 0.002 0.206 0.552 96 L N -6.130 115.099 121.223 0.011 0.000 2.062 96 L HA -0.105 4.243 4.340 0.014 0.000 0.202 96 L C 0.586 177.469 176.870 0.023 0.000 1.079 96 L CA 1.864 56.714 54.840 0.017 0.000 0.755 96 L CB 0.579 42.649 42.059 0.019 0.000 0.913 96 L HN 0.330 8.448 8.230 0.011 0.119 0.445 97 M N -6.969 112.649 119.600 0.031 0.000 2.589 97 M HA 0.356 4.979 4.480 0.037 -0.120 0.344 97 M C 0.463 176.780 176.300 0.029 0.000 1.168 97 M CA -1.244 54.081 55.300 0.043 0.000 0.956 97 M CB 1.058 33.705 32.600 0.078 0.000 1.370 97 M HN -0.646 7.543 8.290 0.030 0.118 0.518 98 S N 1.728 117.433 115.700 0.009 0.000 2.414 98 S HA -0.412 4.047 4.470 -0.017 0.000 0.238 98 S C -0.300 174.291 174.600 -0.015 0.000 1.055 98 S CA 3.118 61.313 58.200 -0.008 0.000 1.174 98 S CB -0.159 63.036 63.200 -0.009 0.000 1.087 98 S HN 0.203 8.451 8.310 0.010 0.067 0.428 99 Q N -2.237 117.556 119.800 -0.010 0.000 2.855 99 Q HA 0.271 4.601 4.340 -0.016 0.000 0.297 99 Q C -2.259 173.733 176.000 -0.015 0.000 0.740 99 Q CA -1.162 54.631 55.803 -0.017 0.000 1.027 99 Q CB 0.308 29.031 28.738 -0.026 0.000 1.482 99 Q HN 0.126 8.392 8.270 -0.007 0.000 0.373 100 P HA -0.051 4.365 4.420 -0.006 0.000 0.209 100 P C -0.846 176.447 177.300 -0.012 0.000 1.203 100 P CA 1.120 64.218 63.100 -0.004 0.000 0.916 100 P CB 0.640 32.343 31.700 0.007 0.000 0.763 101 c N 1.764 120.359 118.600 -0.009 0.000 2.627 101 c HA 0.048 4.606 4.570 -0.019 0.000 0.404 101 c C -0.274 173.784 174.090 -0.054 0.000 1.340 101 c CA 0.541 56.857 56.329 -0.022 0.000 1.758 101 c CB -1.854 40.651 42.510 -0.007 0.000 2.501 101 c HN 0.123 8.356 8.230 0.004 0.000 0.588 102 Q N 2.677 122.440 119.800 -0.060 0.000 2.633 102 Q HA 0.245 4.513 4.340 -0.121 0.000 0.292 102 Q C -0.531 175.417 176.000 -0.086 0.000 1.089 102 Q CA -1.029 54.723 55.803 -0.085 0.000 0.811 102 Q CB 2.843 31.544 28.738 -0.062 0.000 1.472 102 Q HN 0.226 8.470 8.270 -0.044 0.000 0.464 103 M N 0.000 119.544 119.600 -0.093 0.000 2.572 103 M HA 0.000 4.435 4.480 -0.076 0.000 0.227 103 M CA 0.000 55.255 55.300 -0.074 0.000 0.988 103 M CB 0.000 32.553 32.600 -0.079 0.000 1.302 103 M HN 0.000 8.229 8.290 -0.101 0.000 0.411