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 1b75_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFTINAEVRK EQGKGASRRL RAANKFPAII YGGKEAPLAI ELDHDKVMNM DATA SEQUENCE QAKAEFYSEV LTIVVDGKEI KVKAQDVQRH PYKPKLQHID FVRA 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 4.371 4.480 -0.182 0.000 0.227 1 M C 0.000 176.209 176.300 -0.152 0.000 1.140 1 M CA 0.000 55.117 55.300 -0.305 0.000 0.988 1 M CB 0.000 32.258 32.600 -0.569 0.000 1.302 2 F N -0.332 119.583 119.950 -0.059 0.000 2.426 2 F HA 0.084 4.601 4.527 -0.017 0.000 0.309 2 F C 0.101 175.877 175.800 -0.040 0.000 1.246 2 F CA -1.062 56.916 58.000 -0.036 0.000 1.229 2 F CB 0.080 39.065 39.000 -0.025 0.000 1.255 2 F HN -0.129 7.763 8.300 -0.681 0.000 0.558 3 T N 2.035 116.710 114.554 0.202 0.000 3.250 3 T HA 0.130 4.511 4.350 0.052 0.000 0.391 3 T C -1.102 173.647 174.700 0.082 0.000 1.502 3 T CA 0.009 62.163 62.100 0.091 0.000 1.320 3 T CB -0.207 68.698 68.868 0.063 0.000 1.102 3 T HN 0.117 8.497 8.240 0.235 0.000 0.610 4 I N 7.000 127.615 120.570 0.075 0.000 2.337 4 I HA -0.085 4.146 4.170 0.102 0.000 0.291 4 I C -1.327 174.798 176.117 0.013 0.000 1.046 4 I CA -1.297 60.048 61.300 0.075 0.000 1.324 4 I CB 0.323 38.392 38.000 0.114 0.000 1.409 4 I HN 0.027 8.269 8.210 0.054 0.000 0.494 5 N N 8.487 127.198 118.700 0.019 0.000 2.518 5 N HA -0.039 4.694 4.740 -0.013 0.000 0.266 5 N C -1.246 174.252 175.510 -0.021 0.000 1.196 5 N CA 0.218 53.266 53.050 -0.004 0.000 0.947 5 N CB 0.732 39.221 38.487 0.004 0.000 1.098 5 N HN 0.406 8.808 8.380 0.037 0.000 0.450 6 A N 0.371 123.170 122.820 -0.036 0.000 2.612 6 A HA 0.442 4.831 4.320 -0.045 -0.096 0.293 6 A C -2.834 174.727 177.584 -0.039 0.000 1.075 6 A CA -0.708 51.301 52.037 -0.047 0.000 0.680 6 A CB 3.687 22.644 19.000 -0.072 0.000 1.279 6 A HN 0.025 8.155 8.150 -0.034 0.000 0.411 7 E N -1.426 118.752 120.200 -0.036 0.000 2.429 7 E HA 0.359 5.007 4.350 -0.027 -0.314 0.276 7 E C -0.737 175.848 176.600 -0.026 0.000 0.953 7 E CA -2.315 54.069 56.400 -0.027 0.000 0.787 7 E CB 4.241 33.928 29.700 -0.020 0.000 1.307 7 E HN 0.172 8.508 8.360 -0.040 0.000 0.458 8 V N 0.407 120.309 119.914 -0.021 0.000 1.909 8 V HA -0.106 4.002 4.120 -0.020 0.000 0.253 8 V C 0.091 176.178 176.094 -0.011 0.000 1.734 8 V CA -0.439 61.851 62.300 -0.017 0.000 1.661 8 V CB -2.351 29.462 31.823 -0.016 0.000 1.552 8 V HN 0.065 8.401 8.190 -0.019 -0.158 0.506 9 R N 1.617 122.111 120.500 -0.010 0.000 3.188 9 R HA -0.455 4.016 4.340 -0.004 -0.133 0.247 9 R C -1.938 174.361 176.300 -0.000 0.000 0.918 9 R CA 1.113 57.212 56.100 -0.002 0.000 0.629 9 R CB -0.764 29.541 30.300 0.007 0.000 1.087 9 R HN 0.047 8.303 8.270 -0.015 0.005 0.462 10 K N -0.136 120.262 120.400 -0.004 0.000 2.550 10 K HA 0.118 4.439 4.320 0.002 0.000 0.252 10 K C -2.480 174.119 176.600 -0.002 0.000 0.943 10 K CA -1.253 55.033 56.287 -0.001 0.000 0.806 10 K CB 2.039 34.537 32.500 -0.003 0.000 1.289 10 K HN -0.374 7.871 8.250 -0.008 0.000 0.435 11 E N 1.787 121.988 120.200 0.002 0.000 2.285 11 E HA 0.158 4.508 4.350 0.001 0.000 0.254 11 E C -0.790 175.812 176.600 0.003 0.000 1.011 11 E CA -1.829 54.572 56.400 0.003 0.000 0.873 11 E CB 2.163 31.868 29.700 0.007 0.000 1.229 11 E HN -0.062 8.300 8.360 0.004 0.000 0.422 12 Q N -0.337 119.466 119.800 0.004 0.000 2.337 12 Q HA -0.122 4.220 4.340 0.003 0.000 0.255 12 Q C -0.248 175.755 176.000 0.004 0.000 1.205 12 Q CA 0.890 56.695 55.803 0.004 0.000 0.902 12 Q CB -1.254 27.487 28.738 0.005 0.000 1.433 12 Q HN 0.483 8.756 8.270 0.005 0.000 0.471 13 G N 2.437 111.239 108.800 0.004 0.000 2.534 13 G HA2 -0.174 3.788 3.960 0.003 0.000 0.142 13 G HA3 -0.174 3.788 3.960 0.005 0.000 0.142 13 G C -2.832 172.069 174.900 0.003 0.000 1.178 13 G CA 0.256 45.358 45.100 0.004 0.000 1.037 13 G HN -0.585 7.707 8.290 0.003 0.000 0.474 14 K N 1.806 122.208 120.400 0.003 0.000 2.469 14 K HA 0.215 4.536 4.320 0.002 0.000 0.254 14 K C 0.087 176.689 176.600 0.004 0.000 0.939 14 K CA -0.968 55.321 56.287 0.003 0.000 0.812 14 K CB 2.383 34.884 32.500 0.002 0.000 1.301 14 K HN 0.215 8.468 8.250 0.004 0.000 0.433 15 G N 4.563 113.365 108.800 0.003 0.000 2.669 15 G HA2 -0.260 3.702 3.960 0.004 0.000 0.250 15 G HA3 -0.260 3.703 3.960 0.005 0.000 0.250 15 G C -2.164 172.739 174.900 0.005 0.000 1.247 15 G CA -0.262 44.840 45.100 0.004 0.000 0.958 15 G HN 0.226 8.518 8.290 0.002 0.000 0.559 16 A N 1.816 124.640 122.820 0.007 0.000 2.555 16 A HA 0.133 4.457 4.320 0.007 0.000 0.297 16 A C -1.824 175.768 177.584 0.013 0.000 1.060 16 A CA -0.343 51.700 52.037 0.009 0.000 0.710 16 A CB 1.994 20.999 19.000 0.009 0.000 1.282 16 A HN 0.002 8.157 8.150 0.008 0.000 0.399 17 S N -1.202 114.506 115.700 0.014 0.000 3.706 17 S HA -0.353 4.129 4.470 0.020 0.000 0.363 17 S C -0.609 174.002 174.600 0.019 0.000 0.999 17 S CA 1.207 59.419 58.200 0.020 0.000 1.143 17 S CB -0.862 62.355 63.200 0.027 0.000 0.902 17 S HN 0.656 8.973 8.310 0.011 0.000 0.476 18 R N -0.679 119.830 120.500 0.015 0.000 2.997 18 R HA 0.076 4.425 4.340 0.014 0.000 0.358 18 R C -0.745 175.563 176.300 0.013 0.000 1.191 18 R CA -0.183 55.925 56.100 0.013 0.000 1.113 18 R CB 0.318 30.624 30.300 0.010 0.000 1.433 18 R HN -0.050 8.228 8.270 0.013 0.000 0.584 19 R N -1.093 119.417 120.500 0.016 0.000 3.262 19 R HA -0.010 4.338 4.340 0.013 0.000 0.076 19 R C 0.020 176.333 176.300 0.022 0.000 0.789 19 R CA 1.486 57.596 56.100 0.016 0.000 2.301 19 R CB 0.068 30.376 30.300 0.014 0.000 1.525 19 R HN -0.288 7.930 8.270 0.020 0.064 0.473 20 L N -2.947 118.293 121.223 0.028 0.000 2.081 20 L HA -0.189 4.178 4.340 0.044 0.000 0.212 20 L C 1.128 178.025 176.870 0.044 0.000 1.080 20 L CA 2.804 57.670 54.840 0.043 0.000 0.754 20 L CB -0.652 41.439 42.059 0.053 0.000 0.893 20 L HN -0.088 8.213 8.230 0.025 -0.055 0.433 21 R N -0.645 119.876 120.500 0.036 0.000 4.263 21 R HA -0.153 4.208 4.340 0.034 0.000 0.248 21 R C -1.176 175.133 176.300 0.015 0.000 1.796 21 R CA 0.070 56.188 56.100 0.029 0.000 1.518 21 R CB -1.666 28.652 30.300 0.030 0.000 1.342 21 R HN 0.056 8.329 8.270 0.033 0.016 0.706 22 A N -1.913 120.913 122.820 0.011 0.000 1.475 22 A HA 0.012 4.331 4.320 -0.001 0.000 0.201 22 A C -0.802 176.782 177.584 -0.001 0.000 1.981 22 A CA 0.248 52.287 52.037 0.003 0.000 1.612 22 A CB 0.746 19.750 19.000 0.006 0.000 1.532 22 A HN -0.052 8.004 8.150 0.015 0.103 0.294 23 A N 1.154 123.978 122.820 0.007 0.000 3.789 23 A HA -0.016 4.306 4.320 0.003 0.000 0.163 23 A C -0.568 177.016 177.584 -0.000 0.000 1.580 23 A CA 0.530 52.571 52.037 0.007 0.000 0.919 23 A CB 0.424 19.434 19.000 0.017 0.000 1.117 23 A HN 0.161 8.318 8.150 0.013 0.000 0.453 24 N N 0.421 119.133 118.700 0.021 0.000 2.732 24 N HA 0.036 4.757 4.740 -0.031 0.000 0.230 24 N C -2.041 173.542 175.510 0.121 0.000 1.487 24 N CA -0.034 53.028 53.050 0.021 0.000 0.765 24 N CB -0.310 38.178 38.487 0.002 0.000 1.384 24 N HN 0.133 8.534 8.380 0.036 0.000 0.530 25 K N -0.251 120.232 120.400 0.137 0.000 2.466 25 K HA 0.348 4.939 4.320 0.233 -0.131 0.260 25 K C -2.410 174.353 176.600 0.272 0.000 1.011 25 K CA -0.998 55.392 56.287 0.172 0.000 0.871 25 K CB 4.382 36.915 32.500 0.055 0.000 1.404 25 K HN -0.735 7.576 8.250 0.101 0.000 0.450 26 F N -3.529 116.476 119.950 0.091 0.000 2.665 26 F HA 0.466 5.038 4.527 0.075 0.000 0.308 26 F C -3.475 172.377 175.800 0.086 0.000 1.112 26 F CA -2.886 55.167 58.000 0.087 0.000 0.972 26 F CB 1.683 40.745 39.000 0.103 0.000 1.295 26 F HN 0.531 8.703 8.300 -0.213 0.000 0.440 27 P HA 0.234 4.688 4.420 -0.135 -0.114 0.274 27 P C -2.028 175.243 177.300 -0.048 0.000 1.231 27 P CA -0.601 62.475 63.100 -0.040 0.000 0.790 27 P CB 1.293 33.054 31.700 0.101 0.000 0.951 28 A N -1.172 121.597 122.820 -0.085 0.000 2.532 28 A HA 0.638 4.628 4.320 -0.550 0.000 0.290 28 A C -2.163 175.488 177.584 0.112 0.000 1.143 28 A CA -1.682 50.276 52.037 -0.132 0.000 0.728 28 A CB 4.014 22.989 19.000 -0.042 0.000 1.317 28 A HN 0.574 8.696 8.150 -0.047 0.000 0.414 29 I N -1.893 118.798 120.570 0.201 0.000 2.608 29 I HA 0.554 4.976 4.170 0.134 -0.171 0.295 29 I C -1.599 174.708 176.117 0.317 0.000 1.049 29 I CA -1.594 59.847 61.300 0.235 0.000 1.063 29 I CB 4.244 42.414 38.000 0.283 0.000 1.248 29 I HN 0.202 8.460 8.210 0.081 0.000 0.424 30 I N 4.139 124.791 120.570 0.136 0.000 2.355 30 I HA 0.217 4.738 4.170 0.368 -0.131 0.288 30 I C -1.082 175.036 176.117 0.002 0.000 0.999 30 I CA -1.009 60.388 61.300 0.162 0.000 1.163 30 I CB 0.987 39.011 38.000 0.041 0.000 1.316 30 I HN 0.382 8.489 8.210 0.013 0.111 0.454 31 Y N 5.422 125.795 120.300 0.122 0.000 2.403 31 Y HA 0.246 4.836 4.550 0.068 0.000 0.323 31 Y C 0.049 175.983 175.900 0.057 0.000 1.226 31 Y CA 0.334 58.482 58.100 0.080 0.000 1.235 31 Y CB 2.020 40.528 38.460 0.079 0.000 1.248 31 Y HN 0.593 9.074 8.280 0.522 0.112 0.489 32 G N 0.473 109.386 108.800 0.190 0.000 2.446 32 G HA2 0.099 4.119 3.960 0.100 0.000 0.202 32 G HA3 0.099 4.103 3.960 0.073 0.000 0.202 32 G C -0.632 174.336 174.900 0.113 0.000 1.842 32 G CA -0.052 45.116 45.100 0.114 0.000 0.703 32 G HN 0.626 9.040 8.290 0.205 0.000 0.731 33 G N -1.882 106.976 108.800 0.097 0.000 3.669 33 G HA2 -0.116 3.905 3.960 0.100 0.000 0.230 33 G HA3 -0.116 3.882 3.960 0.062 0.000 0.230 33 G C -1.206 173.728 174.900 0.057 0.000 2.671 33 G CA -0.265 44.883 45.100 0.080 0.000 0.975 33 G HN -0.349 7.992 8.290 0.086 0.000 0.448 34 K N -0.801 119.633 120.400 0.058 0.000 3.156 34 K HA 0.027 4.369 4.320 0.038 0.000 0.253 34 K C -0.351 176.271 176.600 0.037 0.000 2.437 34 K CA -0.167 56.143 56.287 0.039 0.000 1.524 34 K CB 0.675 33.191 32.500 0.027 0.000 2.703 34 K HN -0.252 8.042 8.250 0.073 0.000 0.495 35 E N 1.038 121.255 120.200 0.028 0.000 2.314 35 E HA 0.082 4.441 4.350 0.014 0.000 0.262 35 E C -0.827 175.778 176.600 0.008 0.000 1.093 35 E CA -0.531 55.878 56.400 0.014 0.000 0.908 35 E CB 0.991 30.693 29.700 0.003 0.000 1.091 35 E HN -0.147 8.230 8.360 0.028 0.000 0.425 36 A N 1.952 124.767 122.820 -0.008 0.000 2.531 36 A HA 0.097 4.406 4.320 -0.018 0.000 0.236 36 A C -1.383 176.148 177.584 -0.090 0.000 1.062 36 A CA -0.605 51.412 52.037 -0.034 0.000 0.760 36 A CB -0.556 18.427 19.000 -0.028 0.000 0.995 36 A HN 0.291 8.438 8.150 -0.005 0.000 0.501 37 P HA 0.068 4.394 4.420 -0.251 -0.056 0.276 37 P C -1.798 175.376 177.300 -0.210 0.000 1.252 37 P CA -0.821 62.076 63.100 -0.338 0.000 0.802 37 P CB 1.076 32.213 31.700 -0.938 0.000 1.035 38 L N 1.324 122.450 121.223 -0.162 0.000 2.264 38 L HA 0.223 4.521 4.340 -0.070 0.000 0.287 38 L C -0.564 176.273 176.870 -0.054 0.000 1.039 38 L CA -1.383 53.407 54.840 -0.084 0.000 0.829 38 L CB -1.440 40.583 42.059 -0.059 0.000 1.211 38 L HN 0.335 8.459 8.230 -0.176 0.000 0.427 39 A N 6.379 129.180 122.820 -0.031 0.000 2.354 39 A HA 0.290 4.780 4.320 0.048 -0.141 0.281 39 A C -0.571 177.020 177.584 0.012 0.000 1.174 39 A CA -0.399 51.648 52.037 0.016 0.000 0.828 39 A CB 0.589 19.605 19.000 0.027 0.000 1.099 39 A HN 0.509 8.635 8.150 -0.039 0.000 0.516 40 I N -1.284 119.298 120.570 0.020 0.000 3.174 40 I HA 0.645 4.972 4.170 -0.011 -0.164 0.313 40 I C -1.227 174.876 176.117 -0.023 0.000 1.155 40 I CA -2.447 58.850 61.300 -0.006 0.000 0.977 40 I CB 3.879 41.866 38.000 -0.020 0.000 1.248 40 I HN 0.726 8.964 8.210 0.047 0.000 0.453 41 E N -0.520 119.654 120.200 -0.043 0.000 2.392 41 E HA 0.166 4.463 4.350 -0.089 0.000 0.259 41 E C -1.267 175.255 176.600 -0.131 0.000 1.108 41 E CA -0.500 55.853 56.400 -0.079 0.000 0.916 41 E CB 1.180 30.848 29.700 -0.053 0.000 0.989 41 E HN 0.241 8.473 8.360 -0.035 0.106 0.432 42 L N 0.860 121.932 121.223 -0.251 0.000 2.482 42 L HA 0.251 4.507 4.340 -0.141 0.000 0.263 42 L C -1.834 174.864 176.870 -0.286 0.000 0.957 42 L CA -0.605 54.052 54.840 -0.305 0.000 0.836 42 L CB 4.600 46.338 42.059 -0.535 0.000 1.324 42 L HN -0.428 7.640 8.230 -0.270 0.000 0.406 43 D N 4.953 125.300 120.400 -0.089 0.000 2.363 43 D HA -0.012 4.659 4.640 0.051 0.000 0.240 43 D C -0.636 175.771 176.300 0.178 0.000 1.236 43 D CA 1.351 55.374 54.000 0.039 0.000 0.927 43 D CB 0.937 41.775 40.800 0.063 0.000 1.150 43 D HN 0.512 8.855 8.370 -0.045 0.000 0.458 44 H N 1.723 120.910 119.070 0.195 0.000 2.348 44 H HA -0.015 4.833 4.556 0.488 0.000 0.313 44 H C 0.699 176.109 175.328 0.136 0.000 1.051 44 H CA 2.721 58.938 56.048 0.282 0.000 1.420 44 H CB 2.372 32.279 29.762 0.242 0.000 1.484 44 H HN -0.297 8.167 8.280 0.306 0.000 0.609 45 D N -0.028 120.539 120.400 0.279 0.000 2.087 45 D HA -0.363 4.367 4.640 0.150 0.000 0.192 45 D C 1.668 178.000 176.300 0.055 0.000 0.993 45 D CA 3.546 57.640 54.000 0.157 0.000 0.828 45 D CB 0.096 40.987 40.800 0.152 0.000 0.968 45 D HN -0.387 8.194 8.370 0.351 0.000 0.448 46 K N -0.788 119.651 120.400 0.065 0.000 2.032 46 K HA -0.246 4.091 4.320 0.027 0.000 0.209 46 K C 2.177 178.792 176.600 0.025 0.000 1.048 46 K CA 2.746 59.056 56.287 0.039 0.000 0.927 46 K CB -0.588 31.939 32.500 0.045 0.000 0.712 46 K HN 0.236 8.541 8.250 0.092 0.000 0.441 47 V N -5.932 114.008 119.914 0.044 0.000 2.759 47 V HA -0.154 4.018 4.120 0.086 0.000 0.256 47 V C 1.143 177.213 176.094 -0.040 0.000 1.080 47 V CA 2.168 64.503 62.300 0.058 0.000 1.101 47 V CB -1.266 30.640 31.823 0.138 0.000 0.698 47 V HN -0.318 7.911 8.190 0.066 0.000 0.477 48 M N 0.889 120.432 119.600 -0.095 0.000 2.149 48 M HA -0.375 3.971 4.480 -0.223 0.000 0.261 48 M C 1.528 177.752 176.300 -0.127 0.000 1.064 48 M CA 2.388 57.593 55.300 -0.158 0.000 1.102 48 M CB -1.686 30.814 32.600 -0.166 0.000 1.369 48 M HN -0.367 7.741 8.290 -0.071 0.139 0.408 49 N N -0.378 118.269 118.700 -0.088 0.000 2.091 49 N HA -0.340 4.351 4.740 -0.083 0.000 0.193 49 N C 1.429 176.848 175.510 -0.153 0.000 1.021 49 N CA 3.015 56.008 53.050 -0.095 0.000 0.862 49 N CB 0.061 38.505 38.487 -0.071 0.000 1.018 49 N HN -0.559 7.774 8.380 -0.064 0.009 0.429 50 M N -1.109 118.392 119.600 -0.165 0.000 2.193 50 M HA -0.128 4.009 4.480 -0.572 0.000 0.265 50 M C 1.763 178.031 176.300 -0.053 0.000 1.071 50 M CA 2.389 57.525 55.300 -0.273 0.000 1.140 50 M CB 0.187 32.700 32.600 -0.145 0.000 1.369 50 M HN -0.497 7.609 8.290 -0.097 0.125 0.423 51 Q N -2.123 117.579 119.800 -0.163 0.000 1.956 51 Q HA -0.428 3.469 4.340 -0.738 0.000 0.208 51 Q C 2.194 178.083 176.000 -0.186 0.000 0.998 51 Q CA 2.994 58.553 55.803 -0.407 0.000 0.855 51 Q CB 0.243 28.665 28.738 -0.527 0.000 0.928 51 Q HN -0.143 7.950 8.270 -0.179 0.069 0.418 52 A N -3.447 119.271 122.820 -0.171 0.000 1.265 52 A HA -0.512 3.737 4.320 -0.119 0.000 0.291 52 A C -0.961 176.526 177.584 -0.162 0.000 1.196 52 A CA 2.828 54.787 52.037 -0.130 0.000 1.094 52 A CB -1.557 17.392 19.000 -0.085 0.000 1.471 52 A HN 0.251 8.291 8.150 -0.184 0.000 0.723 53 K N -3.090 117.218 120.400 -0.153 0.000 2.097 53 K HA 0.214 4.402 4.320 -0.221 0.000 0.314 53 K C 0.467 176.971 176.600 -0.160 0.000 1.032 53 K CA 0.102 56.284 56.287 -0.176 0.000 0.660 53 K CB 0.594 32.999 32.500 -0.158 0.000 3.500 53 K HN -0.171 7.967 8.250 -0.122 0.039 1.231 54 A N 0.030 122.734 122.820 -0.193 0.000 2.030 54 A HA 0.156 4.213 4.320 -0.437 0.000 0.215 54 A C 1.361 178.515 177.584 -0.716 0.000 1.164 54 A CA 2.200 53.984 52.037 -0.422 0.000 0.697 54 A CB -0.877 18.011 19.000 -0.187 0.000 0.827 54 A HN 0.270 8.332 8.150 -0.146 0.000 0.457 55 E N 0.110 120.138 120.200 -0.286 0.000 2.147 55 E HA -0.319 3.940 4.350 -0.152 0.000 0.199 55 E C 1.434 178.021 176.600 -0.021 0.000 1.005 55 E CA 2.370 58.692 56.400 -0.130 0.000 0.810 55 E CB -0.751 28.950 29.700 0.002 0.000 0.736 55 E HN 0.180 8.431 8.360 -0.180 0.000 0.460 56 F N -0.786 119.078 119.950 -0.143 0.000 2.039 56 F HA -0.384 4.388 4.527 0.408 0.000 0.296 56 F C 0.902 176.810 175.800 0.181 0.000 1.119 56 F CA 3.395 61.477 58.000 0.136 0.000 1.211 56 F CB -0.181 38.890 39.000 0.119 0.000 0.956 56 F HN -0.677 7.644 8.300 0.071 0.021 0.496 57 Y N -8.399 112.084 120.300 0.304 0.000 2.365 57 Y HA 0.054 4.687 4.550 -0.010 -0.089 0.293 57 Y C 2.242 178.170 175.900 0.048 0.000 1.119 57 Y CA 0.512 58.679 58.100 0.112 0.000 1.203 57 Y CB -0.477 38.083 38.460 0.166 0.000 1.026 57 Y HN -0.845 7.246 8.280 -0.316 0.000 0.549 58 S N 2.959 118.651 115.700 -0.014 0.000 2.369 58 S HA -0.393 4.149 4.470 0.120 0.000 0.225 58 S C 1.573 176.172 174.600 -0.002 0.000 1.043 58 S CA 2.857 61.066 58.200 0.015 0.000 1.074 58 S CB -0.172 62.983 63.200 -0.075 0.000 0.962 58 S HN -0.496 7.513 8.310 -0.387 0.069 0.433 59 E N -1.069 119.102 120.200 -0.049 0.000 2.489 59 E HA -0.043 4.265 4.350 -0.069 0.000 0.193 59 E C -0.501 175.985 176.600 -0.190 0.000 1.057 59 E CA -0.052 56.286 56.400 -0.103 0.000 0.866 59 E CB 0.225 29.865 29.700 -0.100 0.000 0.916 59 E HN -0.664 7.674 8.360 -0.037 0.000 0.500 60 V N -3.149 116.664 119.914 -0.168 0.000 3.592 60 V HA -0.472 3.572 4.120 -0.125 0.000 0.513 60 V C -1.593 174.253 176.094 -0.412 0.000 0.682 60 V CA 2.005 64.184 62.300 -0.202 0.000 2.067 60 V CB -0.269 31.467 31.823 -0.144 0.000 2.488 60 V HN -0.458 7.483 8.190 -0.087 0.196 0.511 61 L N -5.182 115.829 121.223 -0.354 0.000 2.654 61 L HA 0.656 4.711 4.340 -0.598 -0.074 0.257 61 L C -2.405 174.316 176.870 -0.250 0.000 1.093 61 L CA -1.324 53.259 54.840 -0.428 0.000 0.903 61 L CB 3.480 45.282 42.059 -0.429 0.000 1.520 61 L HN 0.680 8.772 8.230 -0.229 0.000 0.402 62 T N -0.557 113.884 114.554 -0.187 0.000 2.912 62 T HA 0.533 4.942 4.350 -0.168 -0.160 0.299 62 T C -1.264 173.352 174.700 -0.140 0.000 1.052 62 T CA -0.111 61.899 62.100 -0.149 0.000 0.996 62 T CB 2.767 71.570 68.868 -0.109 0.000 1.070 62 T HN -0.231 7.924 8.240 -0.143 0.000 0.465 63 I N 4.900 125.354 120.570 -0.193 0.000 2.404 63 I HA 0.352 4.587 4.170 -0.155 -0.159 0.293 63 I C -1.728 174.311 176.117 -0.130 0.000 0.992 63 I CA -1.172 60.006 61.300 -0.204 0.000 1.149 63 I CB 2.725 40.499 38.000 -0.377 0.000 1.315 63 I HN 0.743 8.727 8.210 -0.197 0.107 0.446 64 V N 8.760 128.623 119.914 -0.086 0.000 2.299 64 V HA 0.009 4.252 4.120 -0.061 -0.160 0.255 64 V C -1.276 174.780 176.094 -0.063 0.000 1.100 64 V CA -0.355 61.908 62.300 -0.061 0.000 0.938 64 V CB -0.608 31.193 31.823 -0.036 0.000 1.139 64 V HN 0.794 8.939 8.190 -0.074 0.000 0.490 65 V N 8.710 128.582 119.914 -0.070 0.000 2.267 65 V HA -0.113 4.112 4.120 -0.059 -0.141 0.254 65 V C -0.456 175.612 176.094 -0.043 0.000 1.144 65 V CA -0.664 61.599 62.300 -0.061 0.000 0.992 65 V CB -0.616 31.165 31.823 -0.070 0.000 1.199 65 V HN 0.419 8.564 8.190 -0.075 0.000 0.493 66 D N 7.528 127.907 120.400 -0.035 0.000 2.737 66 D HA -0.333 4.294 4.640 -0.022 0.000 0.238 66 D C 0.106 176.391 176.300 -0.025 0.000 1.157 66 D CA 1.258 55.243 54.000 -0.026 0.000 0.694 66 D CB -1.029 39.757 40.800 -0.023 0.000 1.021 66 D HN 0.171 8.520 8.370 -0.035 0.000 0.420 67 G N -4.693 104.092 108.800 -0.026 0.000 2.272 67 G HA2 -0.476 3.575 3.960 -0.023 0.000 0.280 67 G HA3 -0.476 3.472 3.960 -0.020 0.000 0.280 67 G C -1.571 173.312 174.900 -0.028 0.000 1.067 67 G CA 0.175 45.260 45.100 -0.024 0.000 0.902 67 G HN 0.329 8.603 8.290 -0.027 0.000 0.500 68 K N -0.981 119.397 120.400 -0.036 0.000 2.640 68 K HA 0.181 4.479 4.320 -0.035 0.000 0.245 68 K C -1.292 175.277 176.600 -0.053 0.000 0.962 68 K CA -1.402 54.861 56.287 -0.041 0.000 0.896 68 K CB 2.054 34.529 32.500 -0.042 0.000 1.147 68 K HN -0.315 7.911 8.250 -0.040 0.000 0.445 69 E N 5.631 125.801 120.200 -0.050 0.000 1.972 69 E HA 0.005 4.440 4.350 -0.064 -0.124 0.292 69 E C -0.453 176.105 176.600 -0.070 0.000 1.193 69 E CA -0.407 55.958 56.400 -0.058 0.000 1.228 69 E CB -1.461 28.211 29.700 -0.047 0.000 1.167 69 E HN 0.426 8.761 8.360 -0.041 0.000 0.479 70 I N 3.852 124.369 120.570 -0.088 0.000 2.406 70 I HA -0.199 3.928 4.170 -0.072 0.000 0.293 70 I C -0.524 175.524 176.117 -0.114 0.000 1.101 70 I CA 0.090 61.333 61.300 -0.095 0.000 1.334 70 I CB -0.118 37.817 38.000 -0.107 0.000 1.421 70 I HN 0.255 8.371 8.210 -0.096 0.037 0.513 71 K N 9.176 129.523 120.400 -0.090 0.000 2.379 71 K HA 0.079 4.465 4.320 -0.118 -0.137 0.284 71 K C -0.304 176.248 176.600 -0.081 0.000 1.044 71 K CA 0.637 56.867 56.287 -0.094 0.000 0.974 71 K CB 0.149 32.604 32.500 -0.075 0.000 0.962 71 K HN 0.385 8.593 8.250 -0.071 0.000 0.474 72 V N -0.096 119.761 119.914 -0.093 0.000 2.962 72 V HA 0.640 4.941 4.120 -0.002 -0.182 0.313 72 V C -1.658 174.426 176.094 -0.017 0.000 1.099 72 V CA -3.030 59.250 62.300 -0.033 0.000 0.971 72 V CB 3.360 35.165 31.823 -0.030 0.000 1.028 72 V HN 0.677 8.789 8.190 -0.129 0.000 0.430 73 K N 3.286 123.711 120.400 0.041 0.000 2.262 73 K HA 0.079 4.412 4.320 0.022 0.000 0.200 73 K C -0.878 175.803 176.600 0.135 0.000 1.058 73 K CA -0.066 56.256 56.287 0.058 0.000 0.974 73 K CB 2.793 35.321 32.500 0.046 0.000 0.910 73 K HN 0.515 8.805 8.250 0.066 0.000 0.484 74 A N -5.008 117.907 122.820 0.157 0.000 2.441 74 A HA -0.377 4.152 4.320 0.195 -0.092 0.686 74 A C -1.478 176.116 177.584 0.017 0.000 0.143 74 A CA 0.862 52.999 52.037 0.167 0.000 0.029 74 A CB -1.194 17.974 19.000 0.280 0.000 3.973 74 A HN -0.493 7.739 8.150 0.137 0.000 0.548 75 Q N -0.508 119.259 119.800 -0.054 0.000 2.274 75 Q HA 0.167 4.389 4.340 -0.198 0.000 0.172 75 Q C 0.627 176.500 176.000 -0.211 0.000 0.613 75 Q CA 0.482 56.196 55.803 -0.148 0.000 0.789 75 Q CB 1.726 30.402 28.738 -0.103 0.000 1.125 75 Q HN 0.341 8.601 8.270 -0.017 0.000 0.501 76 D N 2.757 123.071 120.400 -0.142 0.000 2.551 76 D HA 0.057 4.605 4.640 -0.153 0.000 0.223 76 D C -1.094 175.134 176.300 -0.120 0.000 1.144 76 D CA -0.609 53.316 54.000 -0.125 0.000 1.025 76 D CB -0.725 40.029 40.800 -0.076 0.000 1.085 76 D HN 0.051 8.354 8.370 -0.112 0.000 0.506 77 V N 4.508 124.324 119.914 -0.162 0.000 2.276 77 V HA -0.023 4.014 4.120 -0.139 0.000 0.249 77 V C -0.347 175.692 176.094 -0.092 0.000 1.160 77 V CA -0.617 61.621 62.300 -0.103 0.000 1.042 77 V CB -1.420 30.439 31.823 0.060 0.000 1.224 77 V HN -0.119 7.875 8.190 -0.255 0.044 0.496 78 Q N 9.477 129.224 119.800 -0.089 0.000 3.179 78 Q HA -0.058 4.242 4.340 -0.067 0.000 0.328 78 Q C -1.692 174.245 176.000 -0.104 0.000 1.336 78 Q CA -0.781 54.979 55.803 -0.072 0.000 0.939 78 Q CB -1.459 27.262 28.738 -0.028 0.000 1.658 78 Q HN -0.188 8.031 8.270 -0.085 0.000 0.486 79 R N 0.257 120.685 120.500 -0.119 0.000 2.553 79 R HA 0.169 4.403 4.340 -0.176 0.000 0.263 79 R C -1.270 174.973 176.300 -0.094 0.000 1.066 79 R CA -1.373 54.638 56.100 -0.148 0.000 1.135 79 R CB 1.022 31.192 30.300 -0.217 0.000 1.148 79 R HN -0.352 7.784 8.270 -0.093 0.078 0.558 80 H N 0.405 119.369 119.070 -0.177 0.000 2.823 80 H HA 0.443 4.913 4.556 -0.144 0.000 0.332 80 H C -2.362 172.835 175.328 -0.218 0.000 0.980 80 H CA -2.325 53.628 56.048 -0.158 0.000 1.286 80 H CB 1.584 31.284 29.762 -0.103 0.000 1.541 80 H HN 0.412 8.655 8.280 -0.062 0.000 0.521 81 P HA 0.199 4.436 4.420 -0.304 0.000 0.278 81 P C 0.237 177.327 177.300 -0.350 0.000 1.266 81 P CA -0.276 62.535 63.100 -0.483 0.000 0.807 81 P CB 1.839 32.995 31.700 -0.907 0.000 1.094 82 Y N -5.132 115.205 120.300 0.062 0.000 2.739 82 Y HA -0.552 4.016 4.550 0.029 0.000 0.479 82 Y C -0.377 175.557 175.900 0.056 0.000 1.139 82 Y CA 2.257 60.392 58.100 0.059 0.000 2.846 82 Y CB -1.877 36.626 38.460 0.072 0.000 1.043 82 Y HN 0.555 8.691 8.280 -0.241 0.000 0.581 83 K N 0.994 121.534 120.400 0.234 0.000 2.235 83 K HA 0.507 4.867 4.320 0.066 0.000 0.266 83 K C -2.789 173.821 176.600 0.018 0.000 0.980 83 K CA -2.878 53.454 56.287 0.075 0.000 0.849 83 K CB 0.631 33.130 32.500 -0.001 0.000 1.098 83 K HN -0.322 8.089 8.250 0.365 0.058 0.445 84 P HA 0.267 4.838 4.420 -0.039 -0.174 0.277 84 P C -1.043 176.263 177.300 0.010 0.000 1.240 84 P CA -0.763 62.331 63.100 -0.010 0.000 0.798 84 P CB 1.668 33.369 31.700 0.002 0.000 0.979 85 K N 0.289 120.684 120.400 -0.009 0.000 2.889 85 K HA 0.100 4.450 4.320 0.050 0.000 0.209 85 K C -0.914 175.623 176.600 -0.104 0.000 1.651 85 K CA -0.961 55.320 56.287 -0.010 0.000 1.170 85 K CB 1.848 34.309 32.500 -0.064 0.000 1.981 85 K HN 0.246 8.447 8.250 -0.081 0.000 0.522 86 L N -3.235 117.825 121.223 -0.271 0.000 3.746 86 L HA -0.327 3.760 4.340 -0.422 0.000 0.542 86 L C 0.582 176.929 176.870 -0.872 0.000 1.268 86 L CA 0.256 54.753 54.840 -0.571 0.000 0.818 86 L CB -2.822 38.822 42.059 -0.691 0.000 1.472 86 L HN 0.037 8.161 8.230 -0.178 0.000 0.843 87 Q N -2.191 117.357 119.800 -0.421 0.000 1.993 87 Q HA -0.226 3.963 4.340 -0.253 0.000 0.202 87 Q C 0.312 176.219 176.000 -0.155 0.000 0.984 87 Q CA 2.194 57.845 55.803 -0.254 0.000 0.837 87 Q CB 0.843 29.534 28.738 -0.078 0.000 0.902 87 Q HN -0.212 7.902 8.270 -0.260 0.000 0.423 88 H N -4.891 114.095 119.070 -0.141 0.000 3.064 88 H HA 0.243 5.043 4.556 0.406 0.000 0.352 88 H C -2.713 172.670 175.328 0.091 0.000 1.260 88 H CA -0.567 55.556 56.048 0.125 0.000 1.160 88 H CB 3.175 33.000 29.762 0.106 0.000 1.879 88 H HN -0.633 7.607 8.280 -0.066 0.000 0.544 89 I N 2.131 122.443 120.570 -0.429 0.000 2.478 89 I HA 0.270 4.422 4.170 -0.258 -0.137 0.287 89 I C -1.932 173.942 176.117 -0.406 0.000 1.042 89 I CA -2.417 58.633 61.300 -0.418 0.000 1.067 89 I CB 2.241 39.876 38.000 -0.609 0.000 1.233 89 I HN 0.450 8.043 8.210 -1.028 0.000 0.431 90 D N 8.015 128.356 120.400 -0.098 0.000 2.499 90 D HA 0.385 5.398 4.640 0.376 -0.147 0.225 90 D C -0.569 175.816 176.300 0.143 0.000 1.124 90 D CA -0.487 53.619 54.000 0.177 0.000 0.938 90 D CB 0.062 40.978 40.800 0.193 0.000 1.014 90 D HN 0.137 8.450 8.370 -0.095 0.000 0.517 91 F N 3.136 123.217 119.950 0.218 0.000 2.490 91 F HA 0.005 4.615 4.527 0.137 0.000 0.336 91 F C -0.341 175.571 175.800 0.186 0.000 1.178 91 F CA 0.916 59.015 58.000 0.164 0.000 1.301 91 F CB 1.036 40.109 39.000 0.122 0.000 1.175 91 F HN 0.254 8.822 8.300 0.447 0.000 0.593 92 V N -0.063 120.045 119.914 0.325 0.000 2.733 92 V HA 0.242 4.693 4.120 0.252 -0.180 0.306 92 V C -0.720 175.455 176.094 0.134 0.000 1.084 92 V CA -1.135 61.289 62.300 0.207 0.000 0.905 92 V CB 3.206 35.100 31.823 0.120 0.000 1.010 92 V HN 0.209 8.664 8.190 0.333 -0.065 0.424 93 R N 6.389 126.949 120.500 0.099 0.000 2.538 93 R HA -0.226 4.277 4.340 0.025 -0.148 0.273 93 R C 0.243 176.561 176.300 0.030 0.000 0.967 93 R CA 0.612 56.739 56.100 0.046 0.000 1.101 93 R CB -0.717 29.606 30.300 0.038 0.000 0.908 93 R HN -0.245 8.099 8.270 0.123 0.000 0.411 94 A N 0.000 122.823 122.820 0.004 0.000 2.254 94 A HA 0.000 4.322 4.320 0.003 0.000 0.244 94 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 94 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 94 A HN 0.000 8.044 8.150 -0.010 0.099 0.486