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 2qqq_1_D DATA FIRST_RESID 3 DATA SEQUENCE IKELHVKTVK RGENVTMEcS MSKVTNKNNL AWYRQSFGKV PQYFVRYYSS DATA SEQUENCE NSGYKFAEGF KDSRFSMTVN DQKFDLNIIG AREDDGGEYF cGEVEGIIIK DATA SEQUENCE FTSGTRLQF 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 3 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 3 I C 0.000 176.130 176.117 0.022 0.000 1.063 3 I CA 0.000 61.306 61.300 0.010 0.000 1.566 3 I CB 0.000 38.006 38.000 0.010 0.000 1.214 4 K N 4.219 124.637 120.400 0.030 0.000 2.524 4 K HA 0.034 4.355 4.320 0.002 0.000 0.279 4 K C 0.100 176.733 176.600 0.055 0.000 0.993 4 K CA 0.786 57.101 56.287 0.047 0.000 1.030 4 K CB 0.346 32.881 32.500 0.058 0.000 0.891 4 K HN 0.177 8.427 8.250 -0.000 0.000 0.488 5 E N 2.846 123.084 120.200 0.064 0.000 2.266 5 E HA 0.137 4.488 4.350 0.002 0.000 0.277 5 E C -0.561 176.103 176.600 0.108 0.000 1.018 5 E CA -0.983 55.458 56.400 0.069 0.000 0.840 5 E CB 0.774 30.505 29.700 0.051 0.000 1.082 5 E HN 0.293 8.653 8.360 -0.000 0.000 0.395 6 L N 2.991 124.289 121.223 0.124 0.000 2.456 6 L HA -0.013 4.328 4.340 0.002 0.000 0.272 6 L C 0.562 177.532 176.870 0.166 0.000 1.189 6 L CA 0.548 55.496 54.840 0.181 0.000 0.846 6 L CB 0.031 42.205 42.059 0.191 0.000 1.111 6 L HN 0.505 8.735 8.230 -0.000 0.000 0.475 7 H N 3.166 122.307 119.070 0.119 0.000 2.803 7 H HA 0.194 4.751 4.556 0.002 0.000 0.330 7 H C -1.089 174.285 175.328 0.076 0.000 1.057 7 H CA -0.227 55.873 56.048 0.088 0.000 1.458 7 H CB 0.956 30.772 29.762 0.090 0.000 1.470 7 H HN 0.267 8.547 8.280 -0.000 0.000 0.560 8 V N 7.462 127.272 119.914 -0.173 0.000 2.347 8 V HA 0.202 4.324 4.120 0.002 0.000 0.280 8 V C 0.173 176.246 176.094 -0.034 0.000 1.021 8 V CA -0.614 61.661 62.300 -0.041 0.000 0.847 8 V CB 1.212 33.000 31.823 -0.059 0.000 0.990 8 V HN 0.627 8.817 8.190 -0.000 0.000 0.444 9 K N 3.081 123.537 120.400 0.093 0.000 2.307 9 K HA 0.526 4.847 4.320 0.002 0.000 0.263 9 K C -0.553 176.015 176.600 -0.054 0.000 0.973 9 K CA -0.427 55.900 56.287 0.067 0.000 0.846 9 K CB 2.041 34.584 32.500 0.072 0.000 1.100 9 K HN 0.613 8.863 8.250 -0.000 0.000 0.438 10 T N 2.519 117.028 114.554 -0.075 0.000 2.767 10 T HA 0.406 4.757 4.350 0.002 0.000 0.284 10 T C -0.020 174.572 174.700 -0.180 0.000 0.973 10 T CA -0.675 61.349 62.100 -0.126 0.000 0.996 10 T CB 0.993 69.816 68.868 -0.074 0.000 0.927 10 T HN 0.431 8.671 8.240 -0.000 0.000 0.456 11 V N 0.849 120.565 119.914 -0.330 0.000 3.167 11 V HA 0.766 4.887 4.120 0.002 0.000 0.310 11 V C -1.150 174.763 176.094 -0.302 0.000 1.207 11 V CA -1.413 60.690 62.300 -0.329 0.000 1.059 11 V CB 2.087 33.658 31.823 -0.420 0.000 1.079 11 V HN 0.731 8.921 8.190 -0.000 0.000 0.446 12 K N 0.324 120.643 120.400 -0.134 0.000 2.208 12 K HA 0.659 4.980 4.320 0.002 0.000 0.247 12 K C -0.656 176.031 176.600 0.145 0.000 0.953 12 K CA -1.067 55.243 56.287 0.039 0.000 0.837 12 K CB 1.752 34.266 32.500 0.024 0.000 1.131 12 K HN 0.673 8.923 8.250 -0.000 0.000 0.431 13 R N 0.507 121.173 120.500 0.277 0.000 2.500 13 R HA -0.102 4.239 4.340 0.002 0.000 0.281 13 R C 0.977 177.333 176.300 0.094 0.000 0.953 13 R CA 2.129 58.351 56.100 0.204 0.000 1.108 13 R CB -0.776 29.586 30.300 0.103 0.000 0.901 13 R HN 0.947 9.217 8.270 -0.000 0.000 0.410 14 G N 2.402 111.244 108.800 0.071 0.000 2.189 14 G HA2 -0.395 3.566 3.960 0.002 0.000 0.267 14 G HA3 -0.395 3.566 3.960 0.002 0.000 0.267 14 G C 0.115 175.011 174.900 -0.007 0.000 0.975 14 G CA 0.564 45.675 45.100 0.019 0.000 0.644 14 G HN 0.738 9.028 8.290 -0.000 0.000 0.537 15 E N 0.717 120.910 120.200 -0.012 0.000 2.383 15 E HA 0.336 4.687 4.350 0.002 0.000 0.264 15 E C 0.042 176.592 176.600 -0.084 0.000 1.050 15 E CA -0.626 55.742 56.400 -0.053 0.000 0.896 15 E CB 0.267 29.922 29.700 -0.074 0.000 0.982 15 E HN 0.273 8.633 8.360 -0.000 0.000 0.424 16 N N 2.317 120.962 118.700 -0.091 0.000 2.456 16 N HA 0.298 5.039 4.740 0.002 0.000 0.288 16 N C -1.233 174.194 175.510 -0.138 0.000 1.059 16 N CA -0.359 52.622 53.050 -0.115 0.000 0.946 16 N CB 1.823 40.256 38.487 -0.091 0.000 1.150 16 N HN 0.195 8.575 8.380 -0.000 0.000 0.479 17 V N 0.958 120.763 119.914 -0.183 0.000 2.789 17 V HA 0.522 4.643 4.120 0.002 0.000 0.311 17 V C -0.080 175.879 176.094 -0.224 0.000 1.073 17 V CA -0.634 61.541 62.300 -0.209 0.000 0.921 17 V CB 2.216 33.879 31.823 -0.267 0.000 1.009 17 V HN 0.593 8.783 8.190 -0.000 0.000 0.426 18 T N 5.296 119.728 114.554 -0.203 0.000 2.848 18 T HA 0.655 5.006 4.350 0.002 0.000 0.285 18 T C -0.523 174.040 174.700 -0.228 0.000 0.995 18 T CA -0.386 61.588 62.100 -0.209 0.000 0.970 18 T CB 1.336 70.118 68.868 -0.143 0.000 0.976 18 T HN 0.511 8.751 8.240 -0.000 0.000 0.441 19 M N 2.679 122.109 119.600 -0.284 0.000 2.243 19 M HA 0.402 4.883 4.480 0.002 0.000 0.324 19 M C -0.011 176.268 176.300 -0.035 0.000 1.031 19 M CA -0.678 54.484 55.300 -0.231 0.000 0.949 19 M CB 1.890 34.234 32.600 -0.425 0.000 1.615 19 M HN 0.469 8.759 8.290 -0.000 0.000 0.430 20 E N 1.218 121.488 120.200 0.116 0.000 2.283 20 E HA 0.495 4.846 4.350 0.002 0.000 0.271 20 E C -1.300 175.565 176.600 0.442 0.000 1.031 20 E CA -0.533 56.005 56.400 0.229 0.000 0.868 20 E CB 2.449 32.209 29.700 0.101 0.000 1.094 20 E HN 0.666 9.026 8.360 -0.000 0.000 0.401 21 c N 1.934 120.775 118.600 0.401 0.000 2.642 21 c HA 0.293 4.864 4.570 0.002 0.000 0.344 21 c C -0.141 174.082 174.090 0.222 0.000 1.110 21 c CA -0.418 56.071 56.329 0.267 0.000 1.298 21 c CB 0.829 43.462 42.510 0.206 0.000 1.827 21 c HN 0.713 8.943 8.230 -0.000 0.000 0.467 22 S N 3.914 119.693 115.700 0.133 0.000 2.564 22 S HA 0.202 4.673 4.470 0.002 0.000 0.278 22 S C 0.742 175.389 174.600 0.078 0.000 1.333 22 S CA -0.203 58.058 58.200 0.102 0.000 1.048 22 S CB 1.143 64.382 63.200 0.064 0.000 0.900 22 S HN 0.860 9.170 8.310 -0.000 0.000 0.505 23 M N 3.533 123.180 119.600 0.080 0.000 2.510 23 M HA 0.034 4.515 4.480 0.002 0.000 0.256 23 M C 1.948 178.245 176.300 -0.006 0.000 1.132 23 M CA 0.534 55.855 55.300 0.035 0.000 1.105 23 M CB -0.735 31.915 32.600 0.082 0.000 1.375 23 M HN 0.771 9.061 8.290 -0.000 0.000 0.477 24 S N 1.276 116.982 115.700 0.010 0.000 2.426 24 S HA -0.194 4.278 4.470 0.002 0.000 0.220 24 S C 0.920 175.507 174.600 -0.023 0.000 1.040 24 S CA 1.469 59.669 58.200 -0.000 0.000 1.094 24 S CB -1.091 62.115 63.200 0.010 0.000 1.072 24 S HN 0.541 8.851 8.310 -0.000 0.000 0.415 25 K N 1.962 122.347 120.400 -0.026 0.000 2.142 25 K HA 0.648 4.969 4.320 0.002 0.000 0.250 25 K C -1.282 175.277 176.600 -0.068 0.000 1.148 25 K CA -0.336 55.926 56.287 -0.042 0.000 1.040 25 K CB 0.579 33.060 32.500 -0.031 0.000 1.569 25 K HN 0.200 8.450 8.250 -0.000 0.000 0.361 26 V N 2.605 122.465 119.914 -0.091 0.000 2.482 26 V HA 0.138 4.259 4.120 0.002 0.000 0.295 26 V C 0.552 176.563 176.094 -0.139 0.000 1.026 26 V CA -0.559 61.659 62.300 -0.136 0.000 0.856 26 V CB 1.750 33.460 31.823 -0.189 0.000 1.001 26 V HN 0.828 9.018 8.190 -0.000 0.000 0.424 27 T N 3.222 117.695 114.554 -0.134 0.000 2.735 27 T HA -0.037 4.315 4.350 0.002 0.000 0.256 27 T C 0.781 175.399 174.700 -0.137 0.000 1.042 27 T CA 1.147 63.177 62.100 -0.116 0.000 1.147 27 T CB -0.075 68.733 68.868 -0.099 0.000 0.865 27 T HN 0.532 8.772 8.240 -0.000 0.000 0.421 28 N N 0.790 119.393 118.700 -0.162 0.000 2.626 28 N HA 0.282 5.023 4.740 0.002 0.000 0.249 28 N C 0.525 175.873 175.510 -0.271 0.000 1.021 28 N CA -0.265 52.676 53.050 -0.181 0.000 0.886 28 N CB 0.748 39.155 38.487 -0.134 0.000 1.149 28 N HN 0.010 8.390 8.380 -0.000 0.000 0.517 29 K N 0.949 121.111 120.400 -0.395 0.000 2.173 29 K HA -0.169 4.152 4.320 0.002 0.000 0.207 29 K C 0.703 176.885 176.600 -0.697 0.000 1.046 29 K CA 1.157 57.004 56.287 -0.734 0.000 0.929 29 K CB 0.049 31.882 32.500 -1.111 0.000 0.720 29 K HN 0.528 8.778 8.250 -0.000 0.000 0.453 30 N N 0.770 119.256 118.700 -0.357 0.000 2.443 30 N HA -0.121 4.620 4.740 0.002 0.000 0.184 30 N C 0.541 176.007 175.510 -0.074 0.000 1.037 30 N CA 0.965 53.961 53.050 -0.091 0.000 0.896 30 N CB -0.191 38.273 38.487 -0.038 0.000 0.959 30 N HN 0.366 8.746 8.380 -0.000 0.000 0.442 31 N N -0.285 118.327 118.700 -0.148 0.000 2.203 31 N HA 0.075 4.816 4.740 0.002 0.000 0.207 31 N C -0.490 174.940 175.510 -0.134 0.000 1.130 31 N CA -0.273 52.706 53.050 -0.118 0.000 0.861 31 N CB 0.710 39.122 38.487 -0.124 0.000 1.005 31 N HN 0.040 8.420 8.380 -0.000 0.000 0.507 32 L N 1.414 122.515 121.223 -0.203 0.000 2.312 32 L HA 0.654 4.995 4.340 0.002 0.000 0.281 32 L C -0.647 176.158 176.870 -0.108 0.000 1.070 32 L CA -0.248 54.430 54.840 -0.270 0.000 0.805 32 L CB 1.095 42.804 42.059 -0.584 0.000 1.174 32 L HN -0.074 8.156 8.230 -0.000 0.000 0.434 33 A N 3.619 126.491 122.820 0.087 0.000 2.604 33 A HA 0.559 4.880 4.320 0.002 0.000 0.295 33 A C -2.115 175.723 177.584 0.423 0.000 1.067 33 A CA -0.639 51.589 52.037 0.318 0.000 0.683 33 A CB 0.383 19.438 19.000 0.092 0.000 1.281 33 A HN 0.686 8.836 8.150 -0.000 0.000 0.407 34 W N 0.508 122.075 121.300 0.446 0.000 2.365 34 W HA 0.635 5.296 4.660 0.001 0.000 0.316 34 W C -0.791 175.896 176.519 0.279 0.000 1.164 34 W CA 0.563 58.179 57.345 0.452 0.000 1.204 34 W CB 1.034 30.721 29.460 0.379 0.000 1.213 34 W HN 0.598 8.778 8.180 -0.000 0.000 0.539 35 Y N 2.027 122.723 120.300 0.659 0.000 2.446 35 Y HA 0.507 5.059 4.550 0.002 0.000 0.338 35 Y C 0.141 176.132 175.900 0.151 0.000 1.055 35 Y CA -1.532 56.844 58.100 0.461 0.000 1.101 35 Y CB 1.722 40.506 38.460 0.541 0.000 1.221 35 Y HN 0.266 8.546 8.280 -0.000 0.000 0.460 36 R N 2.529 123.043 120.500 0.023 0.000 2.513 36 R HA 0.397 4.738 4.340 0.002 0.000 0.301 36 R C -1.500 174.562 176.300 -0.395 0.000 0.968 36 R CA -0.650 55.136 56.100 -0.523 0.000 0.872 36 R CB 1.336 31.084 30.300 -0.920 0.000 1.177 36 R HN 0.821 9.091 8.270 -0.000 0.000 0.444 37 Q N 3.246 122.739 119.800 -0.512 0.000 2.363 37 Q HA 0.272 4.613 4.340 0.002 0.000 0.265 37 Q C -1.146 174.706 176.000 -0.248 0.000 1.032 37 Q CA -0.503 55.144 55.803 -0.260 0.000 0.746 37 Q CB 1.810 30.488 28.738 -0.100 0.000 1.237 37 Q HN 0.729 8.999 8.270 -0.000 0.000 0.475 38 S N 2.824 118.422 115.700 -0.170 0.000 2.572 38 S HA 0.119 4.591 4.470 0.002 0.000 0.279 38 S C -0.119 174.492 174.600 0.018 0.000 1.341 38 S CA -0.350 57.814 58.200 -0.060 0.000 1.043 38 S CB 0.209 63.389 63.200 -0.034 0.000 0.887 38 S HN 0.546 8.856 8.310 -0.000 0.000 0.516 39 F N 2.276 122.204 119.950 -0.037 0.000 2.608 39 F HA 0.357 4.884 4.527 0.001 0.000 0.380 39 F C 1.487 177.284 175.800 -0.004 0.000 1.083 39 F CA 1.310 59.304 58.000 -0.010 0.000 1.266 39 F CB -0.197 38.806 39.000 0.005 0.000 1.076 39 F HN 0.826 9.126 8.300 -0.000 0.000 0.574 40 G N 2.863 111.298 108.800 -0.607 0.000 2.179 40 G HA2 -0.294 3.667 3.960 0.002 0.000 0.260 40 G HA3 -0.294 3.667 3.960 0.002 0.000 0.260 40 G C -0.030 174.778 174.900 -0.155 0.000 0.977 40 G CA 0.347 45.242 45.100 -0.342 0.000 0.641 40 G HN 0.653 8.943 8.290 -0.000 0.000 0.533 41 K N -0.668 119.658 120.400 -0.123 0.000 2.350 41 K HA 0.755 5.076 4.320 0.002 0.000 0.241 41 K C 0.300 176.872 176.600 -0.045 0.000 0.994 41 K CA -0.739 55.513 56.287 -0.059 0.000 0.839 41 K CB 2.220 34.699 32.500 -0.036 0.000 1.244 41 K HN 0.111 8.361 8.250 -0.000 0.000 0.443 42 V N 3.433 123.339 119.914 -0.012 0.000 2.686 42 V HA 0.228 4.349 4.120 0.002 0.000 0.295 42 V C -2.047 174.077 176.094 0.050 0.000 1.055 42 V CA -1.492 60.819 62.300 0.019 0.000 1.050 42 V CB 0.815 32.656 31.823 0.030 0.000 0.984 42 V HN 0.665 8.855 8.190 -0.000 0.000 0.482 43 P HA 0.271 4.691 4.420 -0.000 0.000 0.269 43 P C -0.936 176.500 177.300 0.228 0.000 1.209 43 P CA -0.173 63.033 63.100 0.177 0.000 0.776 43 P CB 0.416 32.292 31.700 0.293 0.000 0.876 44 Q N 0.495 120.439 119.800 0.240 0.000 2.397 44 Q HA 0.296 4.637 4.340 0.002 0.000 0.275 44 Q C -0.980 175.195 176.000 0.291 0.000 1.090 44 Q CA -0.997 54.962 55.803 0.260 0.000 0.809 44 Q CB 1.702 30.497 28.738 0.095 0.000 1.362 44 Q HN 0.425 8.695 8.270 -0.000 0.000 0.431 45 Y N 1.761 122.130 120.300 0.114 0.000 2.810 45 Y HA -0.095 4.456 4.550 0.002 0.000 0.332 45 Y C -0.555 175.300 175.900 -0.076 0.000 1.243 45 Y CA 0.462 58.345 58.100 -0.361 0.000 1.537 45 Y CB 0.194 38.522 38.460 -0.220 0.000 1.265 45 Y HN 0.765 9.045 8.280 -0.000 0.000 0.572 46 F N 5.555 125.299 119.950 -0.344 0.000 2.557 46 F HA 0.433 4.961 4.527 0.002 0.000 0.278 46 F C -0.668 174.934 175.800 -0.331 0.000 1.051 46 F CA 0.702 58.447 58.000 -0.426 0.000 1.357 46 F CB 0.443 39.320 39.000 -0.205 0.000 1.104 46 F HN 0.416 8.716 8.300 -0.000 0.000 0.654 47 V N 2.770 122.655 119.914 -0.049 0.000 2.924 47 V HA 0.461 4.582 4.120 0.002 0.000 0.300 47 V C -1.475 174.814 176.094 0.325 0.000 1.227 47 V CA -0.662 61.571 62.300 -0.112 0.000 0.954 47 V CB 1.988 33.286 31.823 -0.874 0.000 1.055 47 V HN 0.364 8.554 8.190 -0.000 0.000 0.429 48 R N 4.629 125.325 120.500 0.328 0.000 2.803 48 R HA 0.572 4.913 4.340 0.002 0.000 0.276 48 R C -1.144 175.433 176.300 0.461 0.000 0.978 48 R CA -0.707 55.593 56.100 0.333 0.000 0.939 48 R CB 1.668 31.986 30.300 0.030 0.000 1.179 48 R HN 0.740 9.010 8.270 -0.000 0.000 0.472 49 Y N 1.802 122.311 120.300 0.347 0.000 2.480 49 Y HA 0.180 4.731 4.550 0.002 0.000 0.338 49 Y C -1.242 174.828 175.900 0.284 0.000 1.220 49 Y CA 0.412 58.712 58.100 0.334 0.000 1.430 49 Y CB 0.496 38.949 38.460 -0.011 0.000 1.311 49 Y HN 0.638 8.918 8.280 -0.000 0.000 0.575 50 Y N 3.372 123.458 120.300 -0.356 0.000 2.552 50 Y HA 0.285 4.836 4.550 0.002 0.000 0.337 50 Y C -0.879 174.868 175.900 -0.254 0.000 1.094 50 Y CA -1.155 56.855 58.100 -0.149 0.000 1.028 50 Y CB 1.634 40.048 38.460 -0.076 0.000 1.321 50 Y HN 0.583 8.863 8.280 -0.000 0.000 0.456 51 S N 4.202 119.501 115.700 -0.668 0.000 3.072 51 S HA 0.548 5.019 4.470 0.002 0.000 0.306 51 S C -0.826 173.530 174.600 -0.407 0.000 1.207 51 S CA 0.521 58.461 58.200 -0.434 0.000 1.008 51 S CB -1.301 61.712 63.200 -0.313 0.000 1.390 51 S HN 0.822 9.132 8.310 -0.000 0.000 0.523 52 S N 3.041 118.626 115.700 -0.192 0.000 2.656 52 S HA 0.417 4.888 4.470 0.002 0.000 0.273 52 S C 0.558 175.123 174.600 -0.058 0.000 1.168 52 S CA -1.047 57.116 58.200 -0.061 0.000 0.817 52 S CB 0.513 63.774 63.200 0.101 0.000 1.146 52 S HN 0.535 8.845 8.310 -0.000 0.000 0.475 53 N N 1.143 119.821 118.700 -0.036 0.000 2.069 53 N HA -0.171 4.571 4.740 0.002 0.000 0.191 53 N C 2.077 177.563 175.510 -0.040 0.000 1.031 53 N CA 1.681 54.714 53.050 -0.028 0.000 0.852 53 N CB -0.235 38.243 38.487 -0.015 0.000 1.018 53 N HN 0.752 9.132 8.380 -0.000 0.000 0.423 54 S N -0.388 115.249 115.700 -0.105 0.000 2.368 54 S HA -0.017 4.454 4.470 0.002 0.000 0.225 54 S C 1.719 176.272 174.600 -0.079 0.000 1.030 54 S CA 1.289 59.378 58.200 -0.186 0.000 0.999 54 S CB -0.351 62.484 63.200 -0.609 0.000 0.844 54 S HN 0.519 8.829 8.310 -0.000 0.000 0.459 55 G N -0.041 108.683 108.800 -0.128 0.000 2.159 55 G HA2 -0.128 3.833 3.960 0.002 0.000 0.227 55 G HA3 -0.128 3.833 3.960 0.002 0.000 0.227 55 G C -0.095 174.764 174.900 -0.068 0.000 0.986 55 G CA 0.179 45.203 45.100 -0.127 0.000 0.651 55 G HN 1.370 9.660 8.290 -0.000 0.000 0.523 56 Y N -2.427 117.852 120.300 -0.035 0.000 2.641 56 Y HA 0.809 5.360 4.550 0.002 0.000 0.333 56 Y C -0.824 175.014 175.900 -0.103 0.000 1.174 56 Y CA -1.472 56.608 58.100 -0.033 0.000 1.057 56 Y CB 1.158 39.555 38.460 -0.106 0.000 1.322 56 Y HN 0.156 8.436 8.280 -0.000 0.000 0.457 57 K N 2.796 123.164 120.400 -0.053 0.000 2.581 57 K HA 0.453 4.774 4.320 0.002 0.000 0.249 57 K C -1.928 174.582 176.600 -0.149 0.000 0.966 57 K CA -0.562 55.600 56.287 -0.208 0.000 0.811 57 K CB 1.297 33.493 32.500 -0.507 0.000 1.223 57 K HN 0.643 8.893 8.250 -0.000 0.000 0.438 58 F N 2.000 121.931 119.950 -0.032 0.000 2.496 58 F HA 0.235 4.763 4.527 0.002 0.000 0.344 58 F C 1.273 176.973 175.800 -0.166 0.000 1.155 58 F CA 0.185 58.075 58.000 -0.184 0.000 1.302 58 F CB 0.629 39.532 39.000 -0.161 0.000 1.159 58 F HN 0.583 8.883 8.300 -0.000 0.000 0.595 59 A N 2.238 124.909 122.820 -0.248 0.000 2.555 59 A HA 0.022 4.343 4.320 0.002 0.000 0.233 59 A C 0.353 177.927 177.584 -0.017 0.000 1.060 59 A CA -0.563 51.280 52.037 -0.323 0.000 0.759 59 A CB -0.151 18.471 19.000 -0.630 0.000 0.995 59 A HN 0.651 8.801 8.150 -0.000 0.000 0.506 60 E N 0.506 120.725 120.200 0.031 0.000 2.465 60 E HA 0.237 4.589 4.350 0.002 0.000 0.260 60 E C 1.332 177.964 176.600 0.055 0.000 0.980 60 E CA 1.520 57.950 56.400 0.050 0.000 0.927 60 E CB 0.370 30.105 29.700 0.058 0.000 0.934 60 E HN 1.454 9.814 8.360 -0.000 0.000 0.459 61 G N 3.333 112.164 108.800 0.052 0.000 2.179 61 G HA2 -0.327 3.634 3.960 0.002 0.000 0.260 61 G HA3 -0.327 3.634 3.960 0.002 0.000 0.260 61 G C 0.090 175.032 174.900 0.070 0.000 0.977 61 G CA 0.156 45.283 45.100 0.044 0.000 0.641 61 G HN 0.479 8.769 8.290 -0.000 0.000 0.533 62 F N 2.416 122.319 119.950 -0.078 0.000 2.494 62 F HA 0.508 5.037 4.527 0.002 0.000 0.369 62 F C 0.865 176.585 175.800 -0.134 0.000 1.098 62 F CA -0.345 57.585 58.000 -0.117 0.000 1.154 62 F CB 0.455 39.345 39.000 -0.183 0.000 1.103 62 F HN -0.009 8.291 8.300 -0.000 0.000 0.549 63 K N 5.156 125.195 120.400 -0.603 0.000 2.602 63 K HA 0.179 4.500 4.320 0.002 0.000 0.201 63 K C -1.197 175.025 176.600 -0.630 0.000 1.070 63 K CA -0.327 55.683 56.287 -0.462 0.000 1.026 63 K CB 0.298 32.654 32.500 -0.241 0.000 1.534 63 K HN 0.487 8.737 8.250 -0.000 0.000 0.560 64 D N 0.762 120.650 120.400 -0.853 0.000 2.354 64 D HA -0.012 4.629 4.640 0.002 0.000 0.230 64 D C 0.193 176.297 176.300 -0.326 0.000 1.361 64 D CA -0.204 53.437 54.000 -0.599 0.000 0.992 64 D CB 1.199 41.573 40.800 -0.710 0.000 1.409 64 D HN 0.265 8.635 8.370 -0.000 0.000 0.573 65 S N 2.628 118.229 115.700 -0.166 0.000 2.660 65 S HA 0.122 4.593 4.470 0.002 0.000 0.227 65 S C 1.289 175.887 174.600 -0.004 0.000 0.948 65 S CA -0.332 57.820 58.200 -0.081 0.000 0.948 65 S CB 0.037 63.197 63.200 -0.067 0.000 0.779 65 S HN 0.400 8.710 8.310 -0.000 0.000 0.487 66 R N -0.090 120.433 120.500 0.038 0.000 2.193 66 R HA 0.211 4.552 4.340 0.002 0.000 0.213 66 R C -0.327 175.961 176.300 -0.020 0.000 1.055 66 R CA 0.440 56.541 56.100 0.002 0.000 0.995 66 R CB -0.123 30.154 30.300 -0.037 0.000 0.893 66 R HN 0.447 8.717 8.270 -0.000 0.000 0.459 67 F N 1.018 120.949 119.950 -0.032 0.000 2.384 67 F HA 0.141 4.669 4.527 0.002 0.000 0.338 67 F C 0.977 176.831 175.800 0.090 0.000 1.103 67 F CA -0.276 57.736 58.000 0.021 0.000 1.157 67 F CB 1.296 40.335 39.000 0.064 0.000 1.167 67 F HN -0.041 8.259 8.300 -0.000 0.000 0.529 68 S N 2.764 118.663 115.700 0.332 0.000 2.752 68 S HA 0.793 5.264 4.470 0.002 0.000 0.284 68 S C -1.121 173.431 174.600 -0.079 0.000 1.189 68 S CA -1.108 57.262 58.200 0.283 0.000 0.835 68 S CB 2.080 65.391 63.200 0.185 0.000 1.192 68 S HN 0.546 8.856 8.310 -0.000 0.000 0.506 69 M N 0.773 120.063 119.600 -0.517 0.000 2.575 69 M HA 0.479 4.960 4.480 0.002 0.000 0.284 69 M C -1.488 174.551 176.300 -0.436 0.000 1.253 69 M CA -0.413 54.404 55.300 -0.805 0.000 0.861 69 M CB 2.886 34.516 32.600 -1.617 0.000 1.733 69 M HN 0.791 9.081 8.290 -0.000 0.000 0.462 70 T N 1.898 116.303 114.554 -0.248 0.000 2.809 70 T HA 0.573 4.924 4.350 0.002 0.000 0.296 70 T C -0.815 173.895 174.700 0.017 0.000 1.015 70 T CA -0.491 61.577 62.100 -0.053 0.000 0.954 70 T CB 0.966 69.822 68.868 -0.021 0.000 0.950 70 T HN 0.366 8.606 8.240 -0.000 0.000 0.450 71 V N 5.527 125.510 119.914 0.114 0.000 2.409 71 V HA 0.613 4.734 4.120 0.002 0.000 0.290 71 V C -0.492 175.729 176.094 0.211 0.000 1.017 71 V CA -0.880 61.563 62.300 0.238 0.000 0.841 71 V CB 1.152 33.172 31.823 0.328 0.000 1.003 71 V HN 1.026 9.216 8.190 -0.000 0.000 0.426 72 N N 2.185 121.009 118.700 0.208 0.000 3.439 72 N HA 0.279 5.020 4.740 0.002 0.000 0.313 72 N C 0.695 176.301 175.510 0.161 0.000 1.598 72 N CA -0.235 52.913 53.050 0.162 0.000 0.830 72 N CB 0.284 38.840 38.487 0.115 0.000 1.849 72 N HN 0.363 8.743 8.380 -0.000 0.000 0.598 73 D N -0.696 119.773 120.400 0.115 0.000 2.172 73 D HA -0.270 4.371 4.640 0.002 0.000 0.196 73 D C 0.483 176.832 176.300 0.082 0.000 0.999 73 D CA 1.824 55.876 54.000 0.088 0.000 0.856 73 D CB -0.139 40.699 40.800 0.063 0.000 0.934 73 D HN 0.667 9.037 8.370 -0.000 0.000 0.453 74 Q N -0.286 119.567 119.800 0.089 0.000 2.217 74 Q HA 0.227 4.568 4.340 0.002 0.000 0.217 74 Q C 0.151 176.219 176.000 0.114 0.000 0.844 74 Q CA 0.035 55.887 55.803 0.083 0.000 0.957 74 Q CB 1.395 30.171 28.738 0.064 0.000 1.127 74 Q HN 0.250 8.520 8.270 -0.000 0.000 0.503 75 K N 0.424 120.916 120.400 0.154 0.000 2.371 75 K HA 0.414 4.735 4.320 0.002 0.000 0.251 75 K C -1.390 175.404 176.600 0.324 0.000 0.934 75 K CA -0.651 55.752 56.287 0.193 0.000 0.798 75 K CB 1.956 34.538 32.500 0.136 0.000 1.204 75 K HN -0.134 8.116 8.250 -0.000 0.000 0.427 76 F N 2.500 122.546 119.950 0.160 0.000 2.627 76 F HA 0.271 4.799 4.527 0.002 0.000 0.344 76 F C -1.289 174.722 175.800 0.351 0.000 1.505 76 F CA -0.760 57.374 58.000 0.224 0.000 1.111 76 F CB 0.451 39.573 39.000 0.203 0.000 1.585 76 F HN 0.405 8.705 8.300 -0.000 0.000 0.582 77 D N 2.326 122.773 120.400 0.078 0.000 2.181 77 D HA 0.339 4.981 4.640 0.002 0.000 0.248 77 D C -0.841 175.322 176.300 -0.228 0.000 1.020 77 D CA -0.273 53.754 54.000 0.045 0.000 0.891 77 D CB 2.643 43.452 40.800 0.015 0.000 1.187 77 D HN 0.290 8.660 8.370 -0.000 0.000 0.443 78 L N 2.569 123.545 121.223 -0.411 0.000 2.272 78 L HA 0.334 4.675 4.340 0.002 0.000 0.289 78 L C -0.770 175.878 176.870 -0.370 0.000 1.032 78 L CA -0.394 54.111 54.840 -0.558 0.000 0.810 78 L CB 0.534 41.933 42.059 -1.100 0.000 1.205 78 L HN 0.162 8.392 8.230 -0.000 0.000 0.422 79 N N 5.485 124.041 118.700 -0.239 0.000 2.405 79 N HA 0.570 5.311 4.740 0.002 0.000 0.299 79 N C -1.140 174.208 175.510 -0.270 0.000 1.075 79 N CA -0.322 52.599 53.050 -0.216 0.000 0.884 79 N CB 2.215 40.616 38.487 -0.143 0.000 1.194 79 N HN 0.373 8.753 8.380 -0.000 0.000 0.491 80 I N 1.414 121.759 120.570 -0.374 0.000 2.498 80 I HA 0.421 4.592 4.170 0.002 0.000 0.290 80 I C -0.091 175.847 176.117 -0.298 0.000 1.032 80 I CA -0.346 60.645 61.300 -0.515 0.000 1.073 80 I CB 1.794 39.357 38.000 -0.729 0.000 1.251 80 I HN 0.365 8.575 8.210 -0.000 0.000 0.426 81 I N 5.160 125.590 120.570 -0.233 0.000 2.330 81 I HA 0.530 4.701 4.170 0.002 0.000 0.289 81 I C 0.552 176.594 176.117 -0.126 0.000 1.001 81 I CA -0.126 61.089 61.300 -0.140 0.000 1.193 81 I CB 1.257 39.203 38.000 -0.089 0.000 1.345 81 I HN 0.846 9.056 8.210 -0.000 0.000 0.461 82 G N 5.043 113.783 108.800 -0.100 0.000 2.470 82 G HA2 -0.079 3.882 3.960 0.002 0.000 0.286 82 G HA3 -0.079 3.882 3.960 0.002 0.000 0.286 82 G C 0.179 175.050 174.900 -0.048 0.000 1.115 82 G CA -0.196 44.867 45.100 -0.061 0.000 1.122 82 G HN 0.967 9.257 8.290 -0.000 0.000 0.522 83 A N 0.913 123.711 122.820 -0.038 0.000 2.531 83 A HA 0.650 4.971 4.320 0.002 0.000 0.236 83 A C 1.023 178.711 177.584 0.173 0.000 1.062 83 A CA 0.991 53.056 52.037 0.047 0.000 0.760 83 A CB 0.235 19.261 19.000 0.044 0.000 0.995 83 A HN 1.536 9.686 8.150 -0.000 0.000 0.501 84 R N 1.281 121.893 120.500 0.186 0.000 2.888 84 R HA 0.439 4.781 4.340 0.002 0.000 0.266 84 R C 0.449 176.662 176.300 -0.145 0.000 1.020 84 R CA -0.551 55.574 56.100 0.042 0.000 0.963 84 R CB 1.081 31.382 30.300 0.003 0.000 1.197 84 R HN 0.761 9.031 8.270 -0.000 0.000 0.481 85 E N 0.783 120.652 120.200 -0.550 0.000 2.118 85 E HA -0.214 4.138 4.350 0.002 0.000 0.195 85 E C 0.241 176.613 176.600 -0.381 0.000 0.992 85 E CA 1.931 57.726 56.400 -1.008 0.000 0.804 85 E CB 0.037 29.347 29.700 -0.650 0.000 0.741 85 E HN 0.630 8.990 8.360 -0.000 0.000 0.458 86 D N 0.643 120.968 120.400 -0.126 0.000 2.378 86 D HA -0.103 4.538 4.640 0.002 0.000 0.227 86 D C 0.684 177.073 176.300 0.147 0.000 1.012 86 D CA 0.353 54.361 54.000 0.013 0.000 0.905 86 D CB -0.072 40.741 40.800 0.023 0.000 0.895 86 D HN 0.243 8.613 8.370 -0.000 0.000 0.532 87 D N 1.185 121.736 120.400 0.252 0.000 2.347 87 D HA -0.000 4.641 4.640 0.002 0.000 0.215 87 D C 1.431 177.998 176.300 0.445 0.000 0.976 87 D CA 0.243 54.492 54.000 0.416 0.000 0.884 87 D CB -0.174 40.856 40.800 0.384 0.000 0.915 87 D HN 0.123 8.493 8.370 -0.000 0.000 0.526 88 G N -0.211 108.860 108.800 0.450 0.000 2.414 88 G HA2 0.401 4.362 3.960 0.002 0.000 0.236 88 G HA3 0.401 4.362 3.960 0.002 0.000 0.236 88 G C 0.567 175.603 174.900 0.226 0.000 1.293 88 G CA 0.507 45.847 45.100 0.401 0.000 0.869 88 G HN 0.373 8.663 8.290 -0.000 0.000 0.556 89 G N 0.907 109.819 108.800 0.186 0.000 2.350 89 G HA2 0.346 4.307 3.960 0.002 0.000 0.276 89 G HA3 0.346 4.307 3.960 0.002 0.000 0.276 89 G C -1.188 173.689 174.900 -0.038 0.000 1.313 89 G CA -0.783 44.326 45.100 0.015 0.000 0.903 89 G HN 0.696 8.986 8.290 -0.000 0.000 0.490 90 E N -0.632 119.404 120.200 -0.273 0.000 2.212 90 E HA 0.607 4.958 4.350 0.002 0.000 0.268 90 E C -1.716 174.391 176.600 -0.821 0.000 0.902 90 E CA -0.576 55.634 56.400 -0.317 0.000 0.779 90 E CB 2.374 31.968 29.700 -0.177 0.000 1.172 90 E HN 0.387 8.747 8.360 -0.000 0.000 0.409 91 Y N 1.297 121.298 120.300 -0.500 0.000 2.361 91 Y HA 0.425 4.976 4.550 0.002 0.000 0.337 91 Y C -0.770 175.107 175.900 -0.039 0.000 0.965 91 Y CA -0.797 57.150 58.100 -0.256 0.000 1.091 91 Y CB 1.107 39.573 38.460 0.009 0.000 1.182 91 Y HN 0.378 8.658 8.280 -0.000 0.000 0.450 92 F N 1.695 121.977 119.950 0.554 0.000 2.520 92 F HA 0.535 5.063 4.527 0.002 0.000 0.322 92 F C -0.340 175.616 175.800 0.261 0.000 1.103 92 F CA -1.034 57.121 58.000 0.258 0.000 0.926 92 F CB 1.357 40.200 39.000 -0.262 0.000 1.154 92 F HN 0.384 8.684 8.300 -0.000 0.000 0.453 93 c N 2.995 121.603 118.600 0.014 0.000 2.273 93 c HA 0.896 5.467 4.570 0.002 0.000 0.328 93 c C 0.270 174.441 174.090 0.135 0.000 1.275 93 c CA -0.048 56.075 56.329 -0.344 0.000 1.704 93 c CB -0.664 41.245 42.510 -1.001 0.000 2.326 93 c HN 1.006 9.236 8.230 -0.000 0.000 0.517 94 G N 4.017 112.922 108.800 0.175 0.000 2.659 94 G HA2 0.572 4.533 3.960 0.002 0.000 0.296 94 G HA3 0.572 4.533 3.960 0.002 0.000 0.296 94 G C -1.919 172.897 174.900 -0.140 0.000 1.369 94 G CA -0.237 44.798 45.100 -0.109 0.000 0.937 94 G HN 0.801 9.091 8.290 -0.000 0.000 0.485 95 E N 1.062 121.124 120.200 -0.231 0.000 2.165 95 E HA 0.464 4.815 4.350 0.002 0.000 0.266 95 E C -0.580 175.892 176.600 -0.212 0.000 0.889 95 E CA -0.627 55.657 56.400 -0.193 0.000 0.756 95 E CB 1.946 31.534 29.700 -0.187 0.000 1.131 95 E HN 0.215 8.575 8.360 -0.000 0.000 0.411 96 V N 4.225 124.043 119.914 -0.161 0.000 2.485 96 V HA 0.030 4.151 4.120 0.002 0.000 0.287 96 V C 0.140 176.157 176.094 -0.129 0.000 1.022 96 V CA 0.307 62.519 62.300 -0.148 0.000 1.067 96 V CB 0.832 32.599 31.823 -0.094 0.000 0.967 96 V HN 0.698 8.888 8.190 -0.000 0.000 0.479 97 E N 3.862 123.985 120.200 -0.129 0.000 2.101 97 E HA 0.464 4.816 4.350 0.002 0.000 0.260 97 E C 0.619 177.170 176.600 -0.082 0.000 0.897 97 E CA -0.246 56.093 56.400 -0.101 0.000 0.744 97 E CB 1.052 30.692 29.700 -0.099 0.000 1.140 97 E HN 0.750 9.110 8.360 -0.000 0.000 0.419 98 G N 4.997 113.756 108.800 -0.069 0.000 3.003 98 G HA2 0.256 4.218 3.960 0.002 0.000 0.266 98 G HA3 0.256 4.218 3.960 0.002 0.000 0.266 98 G C 0.589 175.458 174.900 -0.050 0.000 0.755 98 G CA 0.192 45.257 45.100 -0.059 0.000 2.061 98 G HN 0.701 8.991 8.290 -0.000 0.000 0.599 99 I N -1.659 118.877 120.570 -0.056 0.000 4.162 99 I HA 0.428 4.599 4.170 0.002 0.000 0.360 99 I C -0.199 175.882 176.117 -0.061 0.000 1.252 99 I CA -0.652 60.619 61.300 -0.049 0.000 1.131 99 I CB -0.122 37.857 38.000 -0.035 0.000 2.092 99 I HN 0.168 8.378 8.210 -0.000 0.000 0.713 100 I N -0.753 119.766 120.570 -0.085 0.000 2.894 100 I HA 0.676 4.847 4.170 0.002 0.000 0.302 100 I C -1.498 174.516 176.117 -0.172 0.000 1.188 100 I CA -1.124 60.108 61.300 -0.113 0.000 1.014 100 I CB 2.603 40.545 38.000 -0.097 0.000 1.242 100 I HN 0.065 8.275 8.210 -0.000 0.000 0.430 101 I N 3.463 123.875 120.570 -0.263 0.000 2.385 101 I HA 0.463 4.634 4.170 0.002 0.000 0.294 101 I C -0.797 175.024 176.117 -0.494 0.000 0.988 101 I CA 0.033 61.064 61.300 -0.448 0.000 1.265 101 I CB 0.988 38.562 38.000 -0.711 0.000 1.388 101 I HN 0.567 8.777 8.210 -0.000 0.000 0.480 102 K N 7.223 127.357 120.400 -0.444 0.000 2.394 102 K HA 0.438 4.759 4.320 0.002 0.000 0.260 102 K C -1.400 175.006 176.600 -0.323 0.000 0.967 102 K CA -0.059 56.048 56.287 -0.299 0.000 0.855 102 K CB 0.908 33.311 32.500 -0.162 0.000 1.101 102 K HN 0.278 8.528 8.250 -0.000 0.000 0.433 103 F N 1.294 121.184 119.950 -0.099 0.000 2.410 103 F HA 0.145 4.673 4.527 0.002 0.000 0.348 103 F C 1.724 177.492 175.800 -0.054 0.000 1.106 103 F CA -0.268 57.684 58.000 -0.080 0.000 1.163 103 F CB 1.374 40.310 39.000 -0.108 0.000 1.129 103 F HN 0.669 8.969 8.300 -0.000 0.000 0.516 104 T N -2.215 112.413 114.554 0.123 0.000 3.039 104 T HA 0.210 4.561 4.350 0.002 0.000 0.250 104 T C 0.472 175.227 174.700 0.092 0.000 1.052 104 T CA 0.608 62.747 62.100 0.064 0.000 1.125 104 T CB -0.054 68.822 68.868 0.014 0.000 0.908 104 T HN 0.517 8.757 8.240 -0.000 0.000 0.473 105 S N -1.005 114.765 115.700 0.117 0.000 2.615 105 S HA 0.786 5.258 4.470 0.002 0.000 0.269 105 S C -0.655 174.083 174.600 0.231 0.000 1.161 105 S CA -0.471 57.821 58.200 0.152 0.000 0.817 105 S CB 1.644 64.929 63.200 0.142 0.000 1.131 105 S HN 0.949 9.259 8.310 -0.000 0.000 0.467 106 G N -0.373 108.612 108.800 0.308 0.000 2.646 106 G HA2 0.634 4.595 3.960 0.002 0.000 0.291 106 G HA3 0.634 4.595 3.960 0.002 0.000 0.291 106 G C -1.673 173.461 174.900 0.390 0.000 1.445 106 G CA -0.572 44.793 45.100 0.441 0.000 0.814 106 G HN 0.833 9.123 8.290 -0.000 0.000 0.495 107 T N 0.016 114.800 114.554 0.384 0.000 2.916 107 T HA 0.509 4.861 4.350 0.002 0.000 0.298 107 T C -0.274 174.578 174.700 0.254 0.000 1.031 107 T CA -0.650 61.630 62.100 0.299 0.000 0.993 107 T CB 1.932 70.928 68.868 0.213 0.000 1.045 107 T HN 0.637 8.877 8.240 -0.000 0.000 0.454 108 R N 2.998 123.622 120.500 0.207 0.000 2.196 108 R HA 0.510 4.852 4.340 0.002 0.000 0.340 108 R C -0.969 175.410 176.300 0.131 0.000 1.043 108 R CA -0.700 55.499 56.100 0.165 0.000 0.883 108 R CB 0.105 30.486 30.300 0.136 0.000 1.078 108 R HN 0.357 8.627 8.270 -0.000 0.000 0.462 109 L N 5.575 126.887 121.223 0.149 0.000 2.264 109 L HA 0.300 4.641 4.340 0.002 0.000 0.289 109 L C -0.837 176.063 176.870 0.050 0.000 1.044 109 L CA 0.248 55.121 54.840 0.055 0.000 0.807 109 L CB 1.239 43.334 42.059 0.060 0.000 1.192 109 L HN 0.762 8.992 8.230 -0.000 0.000 0.425 110 Q N 3.248 123.013 119.800 -0.059 0.000 2.451 110 Q HA 0.562 4.903 4.340 0.002 0.000 0.281 110 Q C -1.342 174.547 176.000 -0.185 0.000 1.099 110 Q CA -0.792 55.015 55.803 0.006 0.000 0.806 110 Q CB 1.695 30.452 28.738 0.031 0.000 1.419 110 Q HN 0.431 8.701 8.270 -0.000 0.000 0.427 111 F N 0.000 119.946 119.950 -0.006 0.000 2.286 111 F HA 0.000 4.528 4.527 0.001 0.000 0.279 111 F CA 0.000 57.993 58.000 -0.012 0.000 1.383 111 F CB 0.000 38.992 39.000 -0.013 0.000 1.145 111 F HN 0.000 8.300 8.300 -0.000 0.000 0.574