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 1cfp_1_A DATA FIRST_RESID 0 DATA SEQUENCE MSELEKAVVA LIDVFHQYSG REGDKHKLKK SELKELINNE LSHFLEEIKE DATA SEQUENCE QEVVDKVMET LDSDGDGECD FQEFMAFVAM ITTACHEFFE HE 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 0 M HA 0.000 4.452 4.480 -0.047 0.000 0.227 0 M C 0.000 176.275 176.300 -0.041 0.000 1.140 0 M CA 0.000 55.270 55.300 -0.050 0.000 0.988 0 M CB 0.000 32.572 32.600 -0.047 0.000 1.302 1 S N 1.328 117.008 115.700 -0.033 0.000 2.434 1 S HA -0.451 4.004 4.470 -0.026 0.000 0.243 1 S C 1.239 175.822 174.600 -0.028 0.000 1.045 1 S CA 2.792 60.975 58.200 -0.028 0.000 1.019 1 S CB -0.374 62.812 63.200 -0.024 0.000 0.811 1 S HN 0.406 8.697 8.310 -0.032 0.000 0.485 2 E N 1.002 121.182 120.200 -0.033 0.000 2.253 2 E HA -0.322 4.012 4.350 -0.026 0.000 0.202 2 E C 2.235 178.818 176.600 -0.028 0.000 1.014 2 E CA 2.621 59.002 56.400 -0.032 0.000 0.823 2 E CB -0.485 29.189 29.700 -0.043 0.000 0.736 2 E HN 0.242 8.535 8.360 -0.037 0.045 0.478 3 L N -1.186 120.018 121.223 -0.031 0.000 2.071 3 L HA -0.147 4.180 4.340 -0.022 0.000 0.201 3 L C 0.924 177.778 176.870 -0.025 0.000 1.076 3 L CA 3.790 58.614 54.840 -0.026 0.000 0.755 3 L CB -0.536 41.506 42.059 -0.029 0.000 0.915 3 L HN 0.494 8.555 8.230 -0.035 0.148 0.445 4 E N 0.048 120.233 120.200 -0.026 0.000 2.070 4 E HA -0.467 3.866 4.350 -0.028 0.000 0.197 4 E C 2.103 178.690 176.600 -0.022 0.000 1.004 4 E CA 3.597 59.982 56.400 -0.025 0.000 0.805 4 E CB -0.467 29.220 29.700 -0.022 0.000 0.744 4 E HN 0.122 8.466 8.360 -0.026 0.000 0.451 5 K N -2.256 118.133 120.400 -0.019 0.000 2.057 5 K HA -0.279 4.033 4.320 -0.013 0.000 0.207 5 K C 2.339 178.932 176.600 -0.011 0.000 1.049 5 K CA 2.896 59.175 56.287 -0.014 0.000 0.931 5 K CB -0.384 32.108 32.500 -0.013 0.000 0.714 5 K HN 0.116 8.354 8.250 -0.020 0.000 0.440 6 A N -1.057 121.756 122.820 -0.012 0.000 2.015 6 A HA -0.152 4.170 4.320 0.003 0.000 0.219 6 A C 2.429 180.003 177.584 -0.018 0.000 1.163 6 A CA 2.628 54.661 52.037 -0.007 0.000 0.646 6 A CB -0.850 18.146 19.000 -0.008 0.000 0.806 6 A HN -0.529 7.537 8.150 -0.016 0.075 0.448 7 V N 0.448 120.344 119.914 -0.029 0.000 2.323 7 V HA -0.347 3.734 4.120 -0.065 0.000 0.244 7 V C 1.592 177.664 176.094 -0.036 0.000 1.041 7 V CA 3.786 66.058 62.300 -0.046 0.000 1.025 7 V CB 0.106 31.901 31.823 -0.046 0.000 0.656 7 V HN 0.288 8.206 8.190 -0.026 0.257 0.451 8 V N -0.522 119.377 119.914 -0.025 0.000 2.720 8 V HA -0.455 3.649 4.120 -0.026 0.000 0.256 8 V C 1.390 177.484 176.094 -0.000 0.000 1.082 8 V CA 3.355 65.645 62.300 -0.018 0.000 1.101 8 V CB -0.889 30.926 31.823 -0.014 0.000 0.693 8 V HN 0.403 8.474 8.190 -0.023 0.105 0.479 9 A N -0.701 122.124 122.820 0.009 0.000 1.898 9 A HA -0.155 4.185 4.320 0.034 0.000 0.214 9 A C 1.972 179.599 177.584 0.072 0.000 1.183 9 A CA 2.915 54.973 52.037 0.036 0.000 0.622 9 A CB -0.549 18.472 19.000 0.034 0.000 0.824 9 A HN -0.529 7.459 8.150 -0.000 0.162 0.444 10 L N -1.373 119.884 121.223 0.057 0.000 2.017 10 L HA -0.397 4.084 4.340 0.235 0.000 0.208 10 L C 2.177 179.149 176.870 0.170 0.000 1.073 10 L CA 3.185 58.099 54.840 0.123 0.000 0.745 10 L CB -0.312 41.717 42.059 -0.051 0.000 0.894 10 L HN -0.657 7.495 8.230 0.013 0.086 0.432 11 I N -5.401 115.196 120.570 0.045 0.000 2.381 11 I HA -0.569 3.541 4.170 -0.100 0.000 0.255 11 I C 1.276 177.462 176.117 0.115 0.000 1.140 11 I CA 3.581 64.880 61.300 -0.001 0.000 1.404 11 I CB -0.719 37.248 38.000 -0.054 0.000 1.075 11 I HN -0.338 7.871 8.210 -0.002 0.000 0.433 12 D N 0.365 120.839 120.400 0.124 0.000 2.149 12 D HA -0.133 4.569 4.640 0.104 0.000 0.206 12 D C 2.018 178.465 176.300 0.245 0.000 0.967 12 D CA 3.588 57.669 54.000 0.135 0.000 0.848 12 D CB 0.870 41.710 40.800 0.067 0.000 0.998 12 D HN -0.619 7.640 8.370 0.097 0.169 0.474 13 V N 0.853 120.924 119.914 0.261 0.000 2.252 13 V HA -0.531 3.795 4.120 0.343 0.000 0.249 13 V C 1.796 178.114 176.094 0.373 0.000 1.056 13 V CA 4.288 66.776 62.300 0.314 0.000 1.022 13 V CB -0.288 31.700 31.823 0.274 0.000 0.641 13 V HN -0.062 8.185 8.190 0.224 0.078 0.445 14 F N -0.888 119.246 119.950 0.307 0.000 2.065 14 F HA -0.531 4.200 4.527 0.339 0.000 0.298 14 F C 1.738 177.689 175.800 0.251 0.000 1.112 14 F CA 5.146 63.312 58.000 0.276 0.000 1.212 14 F CB -0.368 38.679 39.000 0.078 0.000 0.975 14 F HN 0.431 8.947 8.300 0.532 0.103 0.476 15 H N -1.142 118.115 119.070 0.311 0.000 2.368 15 H HA -0.515 4.164 4.556 0.205 0.000 0.292 15 H C 2.291 177.737 175.328 0.196 0.000 1.117 15 H CA 4.091 60.265 56.048 0.210 0.000 1.231 15 H CB 0.124 29.970 29.762 0.139 0.000 1.359 15 H HN -0.424 8.130 8.280 0.456 0.000 0.490 16 Q N -1.670 118.331 119.800 0.336 0.000 2.042 16 Q HA -0.267 4.155 4.340 0.138 0.000 0.194 16 Q C 2.015 178.050 176.000 0.057 0.000 0.978 16 Q CA 2.622 58.516 55.803 0.151 0.000 0.828 16 Q CB 0.299 29.086 28.738 0.083 0.000 0.901 16 Q HN -0.607 7.795 8.270 0.390 0.103 0.461 17 Y N -1.383 118.902 120.300 -0.025 0.000 2.271 17 Y HA -0.556 3.921 4.550 -0.121 0.000 0.284 17 Y C 2.142 178.039 175.900 -0.005 0.000 1.189 17 Y CA 3.742 61.766 58.100 -0.126 0.000 1.229 17 Y CB -0.028 38.187 38.460 -0.410 0.000 0.973 17 Y HN 0.089 8.551 8.280 0.304 0.000 0.537 18 S N -3.684 112.193 115.700 0.295 0.000 2.412 18 S HA 0.133 5.081 4.470 0.370 -0.255 0.223 18 S C 1.473 176.208 174.600 0.225 0.000 1.048 18 S CA 1.524 59.952 58.200 0.380 0.000 0.954 18 S CB 1.217 64.822 63.200 0.676 0.000 0.840 18 S HN 0.198 8.543 8.310 0.332 0.164 0.503 19 G N 0.536 109.429 108.800 0.155 0.000 4.098 19 G HA2 0.339 4.540 3.960 0.079 0.000 0.300 19 G HA3 0.339 4.321 3.960 0.036 0.000 0.300 19 G C -0.235 174.683 174.900 0.030 0.000 1.187 19 G CA -0.369 44.773 45.100 0.070 0.000 0.964 19 G HN -0.612 7.774 8.290 0.160 0.000 0.559 20 R N -3.215 117.296 120.500 0.017 0.000 2.359 20 R HA 0.066 4.403 4.340 -0.004 0.000 0.231 20 R C -0.206 176.079 176.300 -0.025 0.000 0.913 20 R CA 0.838 56.925 56.100 -0.022 0.000 1.075 20 R CB -0.082 30.160 30.300 -0.097 0.000 1.087 20 R HN -0.245 7.976 8.270 0.030 0.067 0.515 21 E N -1.646 118.551 120.200 -0.006 0.000 3.001 21 E HA 0.017 4.359 4.350 -0.013 0.000 0.211 21 E C -0.278 176.324 176.600 0.004 0.000 1.026 21 E CA 0.248 56.644 56.400 -0.007 0.000 1.614 21 E CB 1.704 31.398 29.700 -0.011 0.000 1.672 21 E HN -0.279 8.015 8.360 0.011 0.072 0.869 22 G N -0.793 108.016 108.800 0.014 0.000 4.062 22 G HA2 -0.016 3.950 3.960 0.010 0.000 0.171 22 G HA3 -0.016 3.949 3.960 0.008 0.000 0.171 22 G C -0.661 174.252 174.900 0.022 0.000 0.858 22 G CA 0.330 45.437 45.100 0.013 0.000 0.924 22 G HN 0.163 8.467 8.290 0.023 0.000 0.359 23 D N 1.426 121.847 120.400 0.036 0.000 2.370 23 D HA -0.059 4.599 4.640 0.029 0.000 0.235 23 D C 0.270 176.611 176.300 0.068 0.000 1.228 23 D CA 1.361 55.391 54.000 0.050 0.000 0.884 23 D CB 0.950 41.797 40.800 0.078 0.000 1.201 23 D HN -0.138 8.254 8.370 0.035 0.000 0.456 24 K N 1.453 121.883 120.400 0.049 0.000 2.165 24 K HA -0.067 4.268 4.320 0.024 0.000 0.213 24 K C 0.387 177.148 176.600 0.268 0.000 1.036 24 K CA 1.728 58.031 56.287 0.028 0.000 0.981 24 K CB 0.924 33.341 32.500 -0.138 0.000 1.059 24 K HN 0.456 8.722 8.250 0.027 0.000 0.457 25 H N -1.310 117.755 119.070 -0.010 0.000 2.412 25 H HA 0.173 4.932 4.556 0.337 0.000 0.239 25 H C -2.017 173.295 175.328 -0.027 0.000 1.388 25 H CA -1.112 54.926 56.048 -0.017 0.000 1.148 25 H CB -0.242 29.192 29.762 -0.547 0.000 1.637 25 H HN 0.171 8.446 8.280 -0.009 0.000 0.542 26 K N -2.849 117.759 120.400 0.346 0.000 2.428 26 K HA 0.232 4.924 4.320 0.475 -0.087 0.279 26 K C -2.150 174.659 176.600 0.347 0.000 1.041 26 K CA -0.664 55.831 56.287 0.346 0.000 0.887 26 K CB 4.081 36.664 32.500 0.139 0.000 1.535 26 K HN -0.710 7.698 8.250 0.354 0.053 0.417 27 L N -4.256 117.121 121.223 0.258 0.000 2.357 27 L HA 0.448 5.050 4.340 0.147 -0.174 0.244 27 L C -1.131 175.795 176.870 0.092 0.000 1.115 27 L CA -1.438 53.498 54.840 0.159 0.000 0.919 27 L CB 4.600 46.738 42.059 0.132 0.000 1.532 27 L HN 0.078 8.435 8.230 0.245 0.020 0.416 28 K N -1.904 118.529 120.400 0.055 0.000 2.435 28 K HA 0.391 4.722 4.320 0.017 0.000 0.251 28 K C 0.791 177.387 176.600 -0.007 0.000 0.954 28 K CA -1.692 54.607 56.287 0.020 0.000 0.820 28 K CB 3.346 35.857 32.500 0.017 0.000 1.292 28 K HN 0.011 8.295 8.250 0.057 0.000 0.436 29 K N 2.924 123.302 120.400 -0.037 0.000 2.242 29 K HA -0.366 4.060 4.320 -0.125 -0.181 0.206 29 K C 1.719 178.296 176.600 -0.037 0.000 1.045 29 K CA 3.728 59.972 56.287 -0.071 0.000 0.930 29 K CB -0.180 32.278 32.500 -0.070 0.000 0.726 29 K HN 0.655 8.886 8.250 -0.033 0.000 0.462 30 S N -1.685 114.007 115.700 -0.013 0.000 2.336 30 S HA -0.244 4.226 4.470 0.000 0.000 0.216 30 S C 1.926 176.538 174.600 0.019 0.000 1.032 30 S CA 3.602 61.802 58.200 0.001 0.000 0.973 30 S CB -0.587 62.612 63.200 -0.002 0.000 0.888 30 S HN 0.072 8.330 8.310 -0.012 0.045 0.455 31 E N 2.667 122.881 120.200 0.024 0.000 2.118 31 E HA -0.305 4.058 4.350 0.021 0.000 0.195 31 E C 2.702 179.368 176.600 0.109 0.000 0.992 31 E CA 2.963 59.394 56.400 0.051 0.000 0.804 31 E CB -0.270 29.462 29.700 0.054 0.000 0.741 31 E HN -0.615 7.755 8.360 0.017 0.000 0.458 32 L N -1.161 120.105 121.223 0.070 0.000 2.013 32 L HA -0.403 3.986 4.340 0.082 0.000 0.212 32 L C 1.902 178.875 176.870 0.171 0.000 1.073 32 L CA 3.561 58.462 54.840 0.101 0.000 0.753 32 L CB -0.363 41.691 42.059 -0.008 0.000 0.890 32 L HN 0.509 8.753 8.230 0.036 0.008 0.432 33 K N -1.837 118.634 120.400 0.118 0.000 2.032 33 K HA -0.386 4.035 4.320 0.169 0.000 0.209 33 K C 2.853 179.534 176.600 0.135 0.000 1.048 33 K CA 2.771 59.135 56.287 0.128 0.000 0.927 33 K CB -0.831 31.711 32.500 0.070 0.000 0.712 33 K HN -0.697 7.510 8.250 0.065 0.081 0.441 34 E N -0.696 119.576 120.200 0.119 0.000 2.118 34 E HA -0.315 4.088 4.350 0.088 0.000 0.195 34 E C 2.644 179.385 176.600 0.236 0.000 0.992 34 E CA 3.054 59.529 56.400 0.125 0.000 0.804 34 E CB -0.349 29.380 29.700 0.049 0.000 0.741 34 E HN -0.677 7.675 8.360 0.095 0.065 0.458 35 L N -1.590 119.819 121.223 0.310 0.000 2.131 35 L HA -0.213 4.314 4.340 0.105 -0.125 0.210 35 L C 1.749 178.632 176.870 0.021 0.000 1.092 35 L CA 2.772 57.631 54.840 0.032 0.000 0.759 35 L CB 0.208 41.997 42.059 -0.450 0.000 0.903 35 L HN 0.059 8.345 8.230 0.275 0.109 0.435 36 I N -3.307 117.332 120.570 0.116 0.000 3.035 36 I HA -0.246 4.005 4.170 0.136 0.000 0.271 36 I C 1.245 177.469 176.117 0.179 0.000 1.190 36 I CA 1.421 62.818 61.300 0.161 0.000 1.472 36 I CB 0.309 38.432 38.000 0.205 0.000 1.116 36 I HN -0.229 7.931 8.210 0.154 0.143 0.443 37 N N 1.117 119.905 118.700 0.148 0.000 2.395 37 N HA -0.078 4.739 4.740 0.128 0.000 0.175 37 N C 1.400 176.963 175.510 0.087 0.000 1.029 37 N CA 1.634 54.754 53.050 0.117 0.000 0.897 37 N CB -0.216 38.328 38.487 0.095 0.000 0.991 37 N HN 0.280 8.645 8.380 0.145 0.103 0.441 38 N N -0.695 118.068 118.700 0.105 0.000 2.463 38 N HA -0.074 4.701 4.740 0.059 0.000 0.181 38 N C 0.019 175.583 175.510 0.090 0.000 1.078 38 N CA 1.665 54.771 53.050 0.094 0.000 0.902 38 N CB 0.223 38.794 38.487 0.140 0.000 0.970 38 N HN 0.517 8.857 8.380 0.134 0.121 0.451 39 E N -2.636 117.617 120.200 0.089 0.000 2.564 39 E HA 0.076 4.465 4.350 0.066 0.000 0.203 39 E C -0.176 176.463 176.600 0.064 0.000 0.867 39 E CA 0.872 57.315 56.400 0.072 0.000 1.250 39 E CB 1.721 31.461 29.700 0.067 0.000 1.215 39 E HN -0.324 8.043 8.360 0.100 0.053 0.566 40 L N 1.045 122.318 121.223 0.083 0.000 2.719 40 L HA 0.290 4.657 4.340 0.045 0.000 0.236 40 L C 0.105 177.002 176.870 0.045 0.000 1.285 40 L CA -1.134 53.741 54.840 0.057 0.000 1.222 40 L CB -1.867 40.255 42.059 0.105 0.000 1.493 40 L HN -0.297 7.892 8.230 0.106 0.104 0.415 41 S N 2.439 118.132 115.700 -0.011 0.000 2.392 41 S HA -0.411 4.053 4.470 -0.009 0.000 0.232 41 S C 1.731 176.264 174.600 -0.110 0.000 1.041 41 S CA 2.937 61.093 58.200 -0.074 0.000 1.026 41 S CB -0.071 63.029 63.200 -0.168 0.000 0.845 41 S HN -0.472 7.779 8.310 -0.008 0.054 0.465 42 H N 3.972 122.969 119.070 -0.122 0.000 2.394 42 H HA -0.250 4.240 4.556 -0.111 0.000 0.297 42 H C 2.363 177.653 175.328 -0.063 0.000 1.113 42 H CA 2.936 58.879 56.048 -0.175 0.000 1.277 42 H CB -0.237 29.306 29.762 -0.365 0.000 1.370 42 H HN 0.096 8.250 8.280 -0.186 0.014 0.506 43 F N -3.024 117.003 119.950 0.129 0.000 2.661 43 F HA -0.103 4.473 4.527 0.082 0.000 0.298 43 F C 0.849 176.680 175.800 0.053 0.000 1.137 43 F CA -0.171 57.878 58.000 0.082 0.000 1.454 43 F CB -0.882 38.164 39.000 0.077 0.000 1.103 43 F HN 0.128 8.310 8.300 0.006 0.121 0.577 44 L N -1.851 119.491 121.223 0.199 0.000 2.137 44 L HA -0.289 4.121 4.340 0.117 0.000 0.213 44 L C 1.141 178.072 176.870 0.101 0.000 1.085 44 L CA 2.452 57.360 54.840 0.113 0.000 0.760 44 L CB -0.381 41.705 42.059 0.045 0.000 0.893 44 L HN 0.113 8.206 8.230 0.146 0.224 0.434 45 E N -3.892 116.377 120.200 0.114 0.000 2.276 45 E HA 0.007 4.396 4.350 0.066 0.000 0.193 45 E C 0.601 177.272 176.600 0.120 0.000 0.983 45 E CA 0.847 57.303 56.400 0.093 0.000 0.861 45 E CB 1.289 31.035 29.700 0.078 0.000 0.817 45 E HN -0.635 7.774 8.360 0.132 0.030 0.485 46 E N -1.125 119.193 120.200 0.197 0.000 4.665 46 E HA -0.487 3.990 4.350 0.213 0.000 0.181 46 E C 1.110 177.794 176.600 0.140 0.000 1.307 46 E CA 2.964 59.463 56.400 0.166 0.000 2.299 46 E CB -1.168 28.576 29.700 0.074 0.000 1.862 46 E HN -0.447 7.937 8.360 0.271 0.139 0.373 47 I N -0.179 120.449 120.570 0.096 0.000 2.367 47 I HA -0.438 3.769 4.170 0.061 0.000 0.256 47 I C 0.439 176.616 176.117 0.100 0.000 1.132 47 I CA 3.335 64.681 61.300 0.077 0.000 1.397 47 I CB -0.331 37.703 38.000 0.058 0.000 1.074 47 I HN 0.530 8.712 8.210 0.083 0.079 0.435 48 K N -3.812 116.667 120.400 0.133 0.000 2.304 48 K HA -0.284 4.085 4.320 0.082 0.000 0.204 48 K C 0.468 177.163 176.600 0.158 0.000 1.044 48 K CA 1.467 57.833 56.287 0.131 0.000 0.932 48 K CB -0.773 31.828 32.500 0.167 0.000 0.735 48 K HN 0.204 8.501 8.250 0.145 0.040 0.468 49 E N -2.553 117.758 120.200 0.184 0.000 2.768 49 E HA 0.246 4.690 4.350 0.157 0.000 0.290 49 E C -0.399 176.257 176.600 0.094 0.000 1.100 49 E CA -0.848 55.654 56.400 0.170 0.000 0.768 49 E CB 0.109 29.978 29.700 0.281 0.000 1.501 49 E HN -0.089 8.202 8.360 0.179 0.177 0.384 50 Q N 4.569 124.411 119.800 0.070 0.000 2.020 50 Q HA -0.438 3.922 4.340 0.034 0.000 0.202 50 Q C 0.984 177.001 176.000 0.029 0.000 0.982 50 Q CA 3.780 59.608 55.803 0.041 0.000 0.838 50 Q CB -1.107 27.653 28.738 0.036 0.000 0.899 50 Q HN 0.333 8.648 8.270 0.075 0.000 0.423 51 E N 0.957 121.177 120.200 0.034 0.000 2.077 51 E HA -0.237 4.122 4.350 0.015 0.000 0.193 51 E C 1.621 178.231 176.600 0.017 0.000 0.989 51 E CA 3.245 59.658 56.400 0.022 0.000 0.800 51 E CB -0.476 29.238 29.700 0.024 0.000 0.746 51 E HN 0.358 8.744 8.360 0.043 0.000 0.452 52 V N -0.736 119.195 119.914 0.029 0.000 2.488 52 V HA -0.250 3.872 4.120 0.003 0.000 0.246 52 V C 2.236 178.304 176.094 -0.044 0.000 1.046 52 V CA 2.055 64.359 62.300 0.008 0.000 1.053 52 V CB -0.684 31.174 31.823 0.058 0.000 0.679 52 V HN -0.305 7.909 8.190 0.052 0.008 0.458 53 V N 1.544 121.434 119.914 -0.040 0.000 2.439 53 V HA -0.443 3.693 4.120 -0.152 -0.107 0.253 53 V C 2.389 178.456 176.094 -0.045 0.000 1.074 53 V CA 4.668 66.924 62.300 -0.072 0.000 1.076 53 V CB -0.346 31.464 31.823 -0.022 0.000 0.664 53 V HN 0.683 8.678 8.190 0.004 0.197 0.461 54 D N -1.076 119.311 120.400 -0.021 0.000 2.103 54 D HA -0.219 4.414 4.640 -0.012 0.000 0.199 54 D C 1.956 178.250 176.300 -0.009 0.000 0.978 54 D CA 3.280 57.273 54.000 -0.011 0.000 0.829 54 D CB -0.042 40.755 40.800 -0.003 0.000 0.981 54 D HN -0.467 7.762 8.370 -0.012 0.133 0.464 55 K N 0.168 120.562 120.400 -0.010 0.000 1.967 55 K HA -0.264 4.062 4.320 0.009 0.000 0.212 55 K C 2.293 178.904 176.600 0.019 0.000 1.044 55 K CA 3.262 59.551 56.287 0.002 0.000 0.942 55 K CB -0.253 32.246 32.500 -0.002 0.000 0.726 55 K HN -0.746 7.402 8.250 -0.012 0.095 0.440 56 V N -0.373 119.529 119.914 -0.021 0.000 2.357 56 V HA -0.468 3.692 4.120 0.066 0.000 0.257 56 V C 1.781 177.957 176.094 0.137 0.000 1.082 56 V CA 4.161 66.466 62.300 0.007 0.000 1.078 56 V CB -0.453 31.206 31.823 -0.273 0.000 0.663 56 V HN 0.403 8.455 8.190 -0.060 0.101 0.455 57 M N -2.757 116.859 119.600 0.027 0.000 2.287 57 M HA -0.151 4.335 4.480 0.009 0.000 0.266 57 M C 1.871 178.168 176.300 -0.007 0.000 1.079 57 M CA 1.342 56.647 55.300 0.007 0.000 1.146 57 M CB -1.076 31.513 32.600 -0.018 0.000 1.374 57 M HN -0.580 7.683 8.290 -0.017 0.017 0.435 58 E N 0.665 120.869 120.200 0.007 0.000 2.187 58 E HA -0.378 3.965 4.350 -0.011 0.000 0.199 58 E C 2.063 178.658 176.600 -0.009 0.000 1.004 58 E CA 3.232 59.632 56.400 -0.000 0.000 0.813 58 E CB -1.036 28.671 29.700 0.011 0.000 0.736 58 E HN 0.399 8.552 8.360 0.012 0.214 0.468 59 T N 1.330 115.893 114.554 0.016 0.000 2.901 59 T HA -0.066 4.268 4.350 -0.026 0.000 0.252 59 T C 1.824 176.366 174.700 -0.265 0.000 1.035 59 T CA 3.984 66.063 62.100 -0.034 0.000 1.142 59 T CB 0.356 69.327 68.868 0.172 0.000 0.869 59 T HN -0.681 7.584 8.240 0.075 0.020 0.442 60 L N 1.907 122.886 121.223 -0.407 0.000 2.137 60 L HA -0.386 3.642 4.340 -1.023 -0.301 0.213 60 L C 1.089 177.788 176.870 -0.285 0.000 1.085 60 L CA 2.775 57.266 54.840 -0.582 0.000 0.760 60 L CB -0.110 41.756 42.059 -0.322 0.000 0.893 60 L HN -0.615 7.515 8.230 -0.167 0.000 0.434 61 D N -4.497 115.804 120.400 -0.166 0.000 2.183 61 D HA -0.189 4.394 4.640 -0.096 0.000 0.203 61 D C 1.339 177.581 176.300 -0.096 0.000 0.969 61 D CA 2.710 56.647 54.000 -0.104 0.000 0.842 61 D CB 0.785 41.546 40.800 -0.065 0.000 0.957 61 D HN -0.172 8.088 8.370 -0.139 0.027 0.484 62 S N -2.965 112.673 115.700 -0.104 0.000 2.339 62 S HA -0.108 4.330 4.470 -0.054 0.000 0.213 62 S C -0.235 174.311 174.600 -0.089 0.000 1.033 62 S CA 1.505 59.661 58.200 -0.073 0.000 0.950 62 S CB 1.027 64.197 63.200 -0.050 0.000 0.893 62 S HN -0.434 7.669 8.310 -0.119 0.136 0.492 63 D N 1.368 121.688 120.400 -0.133 0.000 2.890 63 D HA -0.293 4.269 4.640 -0.130 0.000 0.226 63 D C -0.111 176.168 176.300 -0.034 0.000 1.207 63 D CA 1.360 55.287 54.000 -0.122 0.000 0.764 63 D CB -1.779 38.917 40.800 -0.174 0.000 0.948 63 D HN 0.097 8.275 8.370 -0.160 0.095 0.404 64 G N -3.591 105.206 108.800 -0.005 0.000 2.309 64 G HA2 -0.493 3.477 3.960 0.017 0.000 0.286 64 G HA3 -0.493 3.611 3.960 0.031 -0.125 0.286 64 G C -0.466 174.434 174.900 0.000 0.000 1.002 64 G CA 0.173 45.281 45.100 0.014 0.000 0.786 64 G HN 0.131 8.418 8.290 -0.004 0.000 0.511 65 D N -0.527 119.864 120.400 -0.016 0.000 3.301 65 D HA -0.596 4.089 4.640 -0.027 -0.061 0.220 65 D C -0.401 175.892 176.300 -0.012 0.000 1.173 65 D CA 1.509 55.499 54.000 -0.018 0.000 0.974 65 D CB -0.760 40.033 40.800 -0.011 0.000 0.853 65 D HN -0.187 7.975 8.370 -0.027 0.191 0.396 66 G N 2.882 111.672 108.800 -0.015 0.000 1.672 66 G HA2 -0.191 3.764 3.960 -0.009 0.000 0.110 66 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.110 66 G C -2.437 172.464 174.900 0.001 0.000 1.946 66 G CA -0.095 45.002 45.100 -0.006 0.000 1.302 66 G HN -0.280 7.994 8.290 -0.027 0.000 0.416 67 E N 1.682 121.893 120.200 0.019 0.000 2.312 67 E HA 0.382 4.829 4.350 0.034 -0.076 0.267 67 E C -1.672 174.975 176.600 0.079 0.000 0.894 67 E CA -2.638 53.789 56.400 0.045 0.000 0.773 67 E CB 2.877 32.611 29.700 0.056 0.000 1.241 67 E HN -0.094 8.278 8.360 0.021 0.000 0.432 68 C N 2.864 122.234 119.300 0.117 0.000 2.227 68 C HA 0.007 4.566 4.460 0.164 0.000 0.333 68 C C -0.909 174.301 174.990 0.366 0.000 1.145 68 C CA 0.361 59.497 59.018 0.197 0.000 1.643 68 C CB -0.342 27.499 27.740 0.169 0.000 2.185 68 C HN 0.332 8.463 8.230 0.103 0.161 0.497 69 D N 7.423 128.025 120.400 0.337 0.000 2.423 69 D HA 0.104 5.010 4.640 0.444 0.000 0.255 69 D C 1.534 178.201 176.300 0.612 0.000 1.174 69 D CA -1.517 52.711 54.000 0.379 0.000 1.008 69 D CB 1.483 42.343 40.800 0.100 0.000 1.101 69 D HN -0.410 8.385 8.370 0.232 -0.286 0.516 70 F N 0.780 120.657 119.950 -0.121 0.000 2.132 70 F HA -0.501 2.881 4.527 -1.908 0.000 0.294 70 F C 1.543 177.366 175.800 0.038 0.000 1.157 70 F CA 3.716 61.375 58.000 -0.568 0.000 1.258 70 F CB -1.418 37.287 39.000 -0.491 0.000 0.927 70 F HN -0.022 8.259 8.300 -0.032 0.000 0.535 71 Q N -2.825 117.118 119.800 0.239 0.000 2.443 71 Q HA -0.327 4.068 4.340 0.091 0.000 0.213 71 Q C 2.021 178.137 176.000 0.193 0.000 0.982 71 Q CA 2.751 58.644 55.803 0.150 0.000 0.894 71 Q CB -1.084 27.716 28.738 0.102 0.000 0.947 71 Q HN 0.453 8.865 8.270 0.238 0.000 0.480 72 E N 1.243 121.626 120.200 0.304 0.000 2.024 72 E HA -0.284 4.201 4.350 0.225 0.000 0.190 72 E C 1.723 178.561 176.600 0.396 0.000 0.974 72 E CA 2.372 58.956 56.400 0.306 0.000 0.810 72 E CB -0.096 29.787 29.700 0.306 0.000 0.775 72 E HN 0.484 8.848 8.360 0.375 0.220 0.453 73 F N 2.256 122.411 119.950 0.342 0.000 2.087 73 F HA -0.330 4.304 4.527 0.179 0.000 0.299 73 F C 1.682 177.560 175.800 0.129 0.000 1.100 73 F CA 2.083 60.174 58.000 0.152 0.000 1.226 73 F CB -0.557 38.305 39.000 -0.231 0.000 0.983 73 F HN -0.425 8.343 8.300 0.780 0.000 0.479 74 M N -2.391 117.045 119.600 -0.274 0.000 2.202 74 M HA -0.483 3.554 4.480 -0.739 0.000 0.262 74 M C 2.029 178.264 176.300 -0.107 0.000 1.063 74 M CA 3.707 58.764 55.300 -0.405 0.000 1.097 74 M CB -0.774 31.680 32.600 -0.245 0.000 1.382 74 M HN -0.527 7.795 8.290 0.044 -0.006 0.413 75 A N -0.304 122.542 122.820 0.044 0.000 1.823 75 A HA -0.151 4.182 4.320 0.022 0.000 0.214 75 A C 1.740 179.398 177.584 0.123 0.000 1.225 75 A CA 2.642 54.726 52.037 0.077 0.000 0.604 75 A CB -1.055 18.022 19.000 0.127 0.000 0.878 75 A HN -0.942 7.047 8.150 0.110 0.226 0.450 76 F N 0.466 120.454 119.950 0.063 0.000 2.043 76 F HA -0.413 4.132 4.527 0.029 0.000 0.297 76 F C 1.636 177.477 175.800 0.069 0.000 1.118 76 F CA 2.378 60.414 58.000 0.060 0.000 1.202 76 F CB -0.225 38.829 39.000 0.090 0.000 0.965 76 F HN 0.111 8.544 8.300 0.375 0.092 0.482 77 V N -0.738 119.083 119.914 -0.155 0.000 2.370 77 V HA -0.560 3.272 4.120 -0.479 0.000 0.252 77 V C 0.926 176.894 176.094 -0.210 0.000 1.068 77 V CA 3.829 65.989 62.300 -0.232 0.000 1.061 77 V CB -0.629 31.277 31.823 0.139 0.000 0.656 77 V HN 0.174 8.404 8.190 0.230 0.098 0.455 78 A N 0.083 122.814 122.820 -0.149 0.000 1.841 78 A HA -0.353 3.860 4.320 -0.178 0.000 0.214 78 A C 2.158 179.603 177.584 -0.233 0.000 1.195 78 A CA 3.138 55.068 52.037 -0.179 0.000 0.611 78 A CB -0.726 18.195 19.000 -0.132 0.000 0.835 78 A HN -0.072 7.900 8.150 -0.094 0.121 0.443 79 M N -0.966 118.540 119.600 -0.156 0.000 2.143 79 M HA -0.468 3.932 4.480 -0.132 0.000 0.258 79 M C 2.436 178.641 176.300 -0.158 0.000 1.071 79 M CA 3.899 59.128 55.300 -0.118 0.000 1.088 79 M CB -0.162 32.454 32.600 0.026 0.000 1.360 79 M HN 0.144 8.272 8.290 -0.088 0.110 0.404 80 I N -0.978 119.433 120.570 -0.265 0.000 2.130 80 I HA -0.460 3.607 4.170 -0.171 0.000 0.232 80 I C 2.461 178.584 176.117 0.010 0.000 1.064 80 I CA 2.969 64.147 61.300 -0.204 0.000 1.338 80 I CB -1.419 36.307 38.000 -0.456 0.000 1.084 80 I HN 0.621 8.398 8.210 -0.377 0.207 0.404 81 T N 2.905 117.461 114.554 0.003 0.000 2.680 81 T HA -0.395 4.059 4.350 0.173 0.000 0.268 81 T C 2.547 177.286 174.700 0.065 0.000 1.033 81 T CA 4.601 66.758 62.100 0.096 0.000 1.152 81 T CB -0.400 68.514 68.868 0.078 0.000 0.859 81 T HN 0.469 8.562 8.240 -0.084 0.097 0.452 82 T N 2.728 117.104 114.554 -0.296 0.000 2.788 82 T HA -0.307 3.581 4.350 -0.771 0.000 0.268 82 T C 0.476 175.130 174.700 -0.077 0.000 1.044 82 T CA 3.561 65.334 62.100 -0.545 0.000 1.139 82 T CB -0.313 68.062 68.868 -0.823 0.000 0.867 82 T HN 0.441 8.356 8.240 -0.349 0.115 0.454 83 A N -1.868 120.934 122.820 -0.029 0.000 2.307 83 A HA 0.061 4.394 4.320 0.023 0.000 0.218 83 A C -0.418 177.278 177.584 0.187 0.000 1.228 83 A CA 0.199 52.264 52.037 0.046 0.000 0.857 83 A CB -0.491 18.515 19.000 0.009 0.000 0.897 83 A HN 0.019 8.010 8.150 -0.066 0.120 0.495 84 C N -1.024 118.441 119.300 0.275 0.000 5.774 84 C HA 0.158 5.057 4.460 0.732 0.000 0.176 84 C C -0.397 174.741 174.990 0.247 0.000 2.041 84 C CA -0.372 58.900 59.018 0.424 0.000 1.541 84 C CB 1.933 29.843 27.740 0.284 0.000 1.977 84 C HN -0.554 7.583 8.230 0.205 0.216 0.371 85 H N 1.188 120.258 119.070 0.000 0.000 3.198 85 H HA 0.189 4.630 4.556 0.003 0.116 0.317 85 H C -1.719 173.589 175.328 -0.033 0.000 1.178 85 H CA 0.366 56.389 56.048 -0.041 0.000 1.609 85 H CB 0.842 30.511 29.762 -0.154 0.000 1.819 85 H HN 0.113 8.465 8.280 0.120 0.000 0.533 86 E N 2.920 123.122 120.200 0.002 0.000 2.094 86 E HA 0.062 4.409 4.350 -0.004 0.000 0.237 86 E C -0.612 175.945 176.600 -0.072 0.000 1.460 86 E CA -0.341 56.061 56.400 0.003 0.000 0.965 86 E CB 2.452 32.197 29.700 0.074 0.000 1.641 86 E HN -0.113 8.207 8.360 -0.066 0.000 0.532 87 F N 1.988 121.789 119.950 -0.248 0.000 2.063 87 F HA -0.315 4.085 4.527 -0.212 0.000 0.298 87 F C -0.854 174.841 175.800 -0.175 0.000 1.109 87 F CA 3.288 61.121 58.000 -0.279 0.000 1.212 87 F CB 0.268 39.013 39.000 -0.424 0.000 0.973 87 F HN 0.082 8.380 8.300 -0.004 0.000 0.480 88 F N -1.088 118.497 119.950 -0.608 0.000 2.264 88 F HA -0.303 3.686 4.527 -0.896 0.000 0.397 88 F C -0.500 174.979 175.800 -0.535 0.000 0.979 88 F CA 0.723 58.343 58.000 -0.632 0.000 0.973 88 F CB -1.629 37.308 39.000 -0.106 0.000 0.825 88 F HN -0.537 7.407 8.300 -0.593 0.000 0.508 89 E N 3.267 123.206 120.200 -0.435 0.000 2.302 89 E HA -0.550 3.712 4.350 -0.147 0.000 0.186 89 E C -0.107 176.437 176.600 -0.092 0.000 1.444 89 E CA 0.636 56.925 56.400 -0.185 0.000 0.671 89 E CB -0.839 28.811 29.700 -0.083 0.000 1.122 89 E HN 0.398 8.329 8.360 -0.715 0.000 0.366 90 H N -2.378 116.499 119.070 -0.322 0.000 2.828 90 H HA -0.553 3.896 4.556 -0.177 0.000 0.088 90 H C -0.771 174.421 175.328 -0.227 0.000 0.590 90 H CA 3.392 59.311 56.048 -0.216 0.000 1.697 90 H CB -0.281 29.388 29.762 -0.155 0.000 1.949 90 H HN 0.130 8.230 8.280 -0.300 0.000 0.926 91 E N 0.000 120.130 120.200 -0.117 0.000 2.725 91 E HA 0.000 4.505 4.350 -0.253 -0.307 0.291 91 E CA 0.000 56.202 56.400 -0.330 0.000 0.976 91 E CB 0.000 29.558 29.700 -0.237 0.000 0.812 91 E HN 0.000 8.300 8.360 -0.054 0.028 0.440