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 1se7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYDWNIAAKS QEERDKVNVD LAASGVAYKE RLNIPVIAEQ VAREQPENLR DATA SEQUENCE TYFMERLRHY RQLSLQLPKG SDPAYQKDDA VKK 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 4.571 4.480 0.152 0.000 0.227 1 M C 0.000 176.447 176.300 0.245 0.000 1.140 1 M CA 0.000 55.356 55.300 0.094 0.000 0.988 1 M CB 0.000 32.643 32.600 0.072 0.000 1.302 2 Y N -2.812 117.540 120.300 0.087 0.000 2.930 2 Y HA -0.354 4.418 4.550 0.078 -0.176 0.460 2 Y C 0.348 176.339 175.900 0.152 0.000 1.220 2 Y CA 0.507 58.663 58.100 0.093 0.000 2.375 2 Y CB -1.199 37.300 38.460 0.066 0.000 1.258 2 Y HN -0.432 7.684 8.280 -0.274 0.000 0.628 3 D N -1.012 119.578 120.400 0.315 0.000 2.354 3 D HA -0.103 4.644 4.640 0.177 0.000 0.238 3 D C -0.216 176.245 176.300 0.269 0.000 1.250 3 D CA 1.297 55.409 54.000 0.187 0.000 0.911 3 D CB 0.617 41.448 40.800 0.051 0.000 1.163 3 D HN -0.031 8.548 8.370 0.348 0.000 0.456 4 W N -2.433 118.909 121.300 0.071 0.000 2.166 4 W HA 0.062 4.757 4.660 0.058 0.000 0.196 4 W C -0.938 175.611 176.519 0.050 0.000 0.895 4 W CA 0.156 57.536 57.345 0.059 0.000 1.069 4 W CB 0.213 29.708 29.460 0.058 0.000 0.798 4 W HN 0.158 8.116 8.180 -0.369 0.000 0.647 5 N N 2.848 121.023 118.700 -0.875 0.000 2.484 5 N HA 0.125 4.498 4.740 -0.611 0.000 0.245 5 N C 0.454 175.766 175.510 -0.331 0.000 1.184 5 N CA -0.632 51.935 53.050 -0.804 0.000 0.884 5 N CB -0.682 37.100 38.487 -1.175 0.000 1.182 5 N HN -0.107 7.585 8.380 -1.147 0.000 0.493 6 I N -1.400 119.073 120.570 -0.162 0.000 2.916 6 I HA -0.316 3.795 4.170 -0.099 0.000 0.267 6 I C 0.701 176.782 176.117 -0.059 0.000 1.263 6 I CA 0.190 61.440 61.300 -0.084 0.000 1.471 6 I CB -1.354 36.629 38.000 -0.029 0.000 1.089 6 I HN -0.817 7.215 8.210 -0.107 0.115 0.468 7 A N -1.318 121.471 122.820 -0.051 0.000 2.178 7 A HA -0.176 4.139 4.320 -0.008 0.000 0.218 7 A C -0.194 177.369 177.584 -0.036 0.000 1.157 7 A CA 1.031 53.054 52.037 -0.022 0.000 0.689 7 A CB -0.390 18.614 19.000 0.007 0.000 0.787 7 A HN -0.005 8.047 8.150 -0.063 0.061 0.465 8 A N -1.712 121.068 122.820 -0.067 0.000 2.410 8 A HA -0.007 4.287 4.320 -0.043 0.000 0.292 8 A C -0.584 176.973 177.584 -0.044 0.000 1.232 8 A CA 0.227 52.229 52.037 -0.059 0.000 0.893 8 A CB -0.257 18.692 19.000 -0.084 0.000 1.131 8 A HN -0.659 7.365 8.150 -0.099 0.066 0.530 9 K N 3.874 124.256 120.400 -0.030 0.000 2.078 9 K HA 0.008 4.312 4.320 -0.025 0.000 0.203 9 K C 0.677 177.263 176.600 -0.023 0.000 1.043 9 K CA 0.654 56.926 56.287 -0.024 0.000 0.960 9 K CB 0.315 32.805 32.500 -0.017 0.000 0.761 9 K HN 0.186 8.421 8.250 -0.026 0.000 0.448 10 S N -1.022 114.665 115.700 -0.022 0.000 2.580 10 S HA -0.026 4.433 4.470 -0.019 0.000 0.266 10 S C 1.070 175.656 174.600 -0.024 0.000 1.354 10 S CA -0.207 57.981 58.200 -0.021 0.000 1.008 10 S CB 1.026 64.213 63.200 -0.021 0.000 0.898 10 S HN -0.315 7.982 8.310 -0.021 0.000 0.555 11 Q N 3.425 123.212 119.800 -0.021 0.000 2.033 11 Q HA -0.181 4.146 4.340 -0.021 0.000 0.196 11 Q C 1.557 177.545 176.000 -0.021 0.000 0.970 11 Q CA 3.204 58.995 55.803 -0.020 0.000 0.828 11 Q CB 0.190 28.918 28.738 -0.017 0.000 0.895 11 Q HN 0.674 8.933 8.270 -0.019 0.000 0.440 12 E N -2.036 118.151 120.200 -0.023 0.000 2.153 12 E HA -0.296 4.040 4.350 -0.024 0.000 0.194 12 E C 2.321 178.902 176.600 -0.031 0.000 0.988 12 E CA 3.125 59.508 56.400 -0.028 0.000 0.811 12 E CB -0.740 28.940 29.700 -0.034 0.000 0.746 12 E HN -0.088 8.258 8.360 -0.022 0.000 0.466 13 E N -2.238 117.944 120.200 -0.030 0.000 2.028 13 E HA -0.204 4.125 4.350 -0.034 0.000 0.190 13 E C 2.293 178.878 176.600 -0.026 0.000 0.984 13 E CA 2.669 59.051 56.400 -0.030 0.000 0.800 13 E CB -0.429 29.254 29.700 -0.029 0.000 0.758 13 E HN -0.157 8.162 8.360 -0.028 0.024 0.448 14 R N -1.763 118.717 120.500 -0.034 0.000 2.096 14 R HA -0.294 4.003 4.340 -0.071 0.000 0.235 14 R C 1.964 178.249 176.300 -0.025 0.000 1.127 14 R CA 3.204 59.275 56.100 -0.047 0.000 0.968 14 R CB -0.515 29.754 30.300 -0.052 0.000 0.861 14 R HN -0.733 7.517 8.270 -0.032 0.000 0.440 15 D N 0.200 120.596 120.400 -0.006 0.000 2.084 15 D HA -0.217 4.429 4.640 0.010 0.000 0.194 15 D C 2.121 178.463 176.300 0.070 0.000 0.990 15 D CA 3.488 57.498 54.000 0.018 0.000 0.826 15 D CB -0.492 40.316 40.800 0.012 0.000 0.971 15 D HN -0.036 8.327 8.370 -0.013 0.000 0.453 16 K N -1.951 118.497 120.400 0.080 0.000 2.097 16 K HA -0.284 4.212 4.320 0.293 0.000 0.206 16 K C 2.317 179.121 176.600 0.339 0.000 1.049 16 K CA 3.104 59.512 56.287 0.202 0.000 0.933 16 K CB 0.035 32.524 32.500 -0.019 0.000 0.717 16 K HN -0.793 7.474 8.250 0.029 0.000 0.442 17 V N -3.462 116.553 119.914 0.169 0.000 2.488 17 V HA -0.300 3.960 4.120 0.232 0.000 0.246 17 V C 1.140 177.269 176.094 0.058 0.000 1.046 17 V CA 3.150 65.526 62.300 0.127 0.000 1.053 17 V CB -1.163 30.661 31.823 0.002 0.000 0.679 17 V HN -0.512 7.712 8.190 0.084 0.016 0.458 18 N N 1.356 120.065 118.700 0.015 0.000 2.149 18 N HA -0.314 4.389 4.740 -0.062 0.000 0.188 18 N C 2.482 178.034 175.510 0.071 0.000 1.019 18 N CA 3.921 56.969 53.050 -0.003 0.000 0.857 18 N CB 0.039 38.516 38.487 -0.018 0.000 0.997 18 N HN 0.161 8.445 8.380 0.014 0.104 0.426 19 V N -1.096 118.887 119.914 0.116 0.000 2.951 19 V HA -0.296 3.907 4.120 0.138 0.000 0.255 19 V C 0.349 176.558 176.094 0.192 0.000 1.088 19 V CA 2.520 64.919 62.300 0.165 0.000 1.109 19 V CB 0.167 32.098 31.823 0.182 0.000 0.724 19 V HN -0.351 7.902 8.190 0.129 0.015 0.471 20 D N 1.566 122.030 120.400 0.106 0.000 2.103 20 D HA -0.195 4.302 4.640 -0.239 0.000 0.199 20 D C 2.094 178.479 176.300 0.141 0.000 0.978 20 D CA 3.610 57.597 54.000 -0.020 0.000 0.829 20 D CB 0.650 41.464 40.800 0.024 0.000 0.981 20 D HN -0.462 7.841 8.370 0.152 0.159 0.464 21 L N -4.415 116.935 121.223 0.212 0.000 2.201 21 L HA 0.015 4.553 4.340 0.330 0.000 0.212 21 L C 1.566 178.562 176.870 0.210 0.000 1.105 21 L CA 2.729 57.751 54.840 0.305 0.000 0.775 21 L CB -1.407 40.936 42.059 0.473 0.000 0.913 21 L HN 0.299 8.529 8.230 0.176 0.105 0.440 22 A N 0.146 123.089 122.820 0.204 0.000 1.877 22 A HA -0.433 3.989 4.320 0.170 0.000 0.216 22 A C 1.440 179.178 177.584 0.257 0.000 1.186 22 A CA 3.014 55.185 52.037 0.222 0.000 0.620 22 A CB -1.065 18.074 19.000 0.232 0.000 0.822 22 A HN -0.557 7.591 8.150 0.197 0.120 0.443 23 A N -2.933 120.049 122.820 0.269 0.000 2.024 23 A HA -0.311 3.942 4.320 -0.112 0.000 0.220 23 A C 2.109 179.582 177.584 -0.185 0.000 1.164 23 A CA 2.930 54.927 52.037 -0.067 0.000 0.643 23 A CB -1.100 17.697 19.000 -0.338 0.000 0.806 23 A HN -0.228 8.113 8.150 0.318 0.000 0.451 24 S N -1.033 114.514 115.700 -0.254 0.000 2.335 24 S HA -0.278 3.095 4.470 -1.829 0.000 0.217 24 S C 2.072 176.493 174.600 -0.299 0.000 1.032 24 S CA 3.246 60.996 58.200 -0.749 0.000 0.985 24 S CB -0.310 62.620 63.200 -0.449 0.000 0.896 24 S HN -0.690 7.464 8.310 -0.022 0.142 0.445 25 G N 0.677 109.429 108.800 -0.081 0.000 2.440 25 G HA2 -0.276 3.669 3.960 -0.024 0.000 0.218 25 G HA3 -0.276 3.698 3.960 0.024 0.000 0.218 25 G C 1.942 176.833 174.900 -0.014 0.000 1.154 25 G CA 1.984 47.073 45.100 -0.018 0.000 0.767 25 G HN -0.257 8.023 8.290 -0.017 0.000 0.552 26 V N 2.442 122.364 119.914 0.013 0.000 2.219 26 V HA -0.542 3.604 4.120 0.043 0.000 0.248 26 V C 1.671 177.767 176.094 0.003 0.000 1.053 26 V CA 3.876 66.199 62.300 0.038 0.000 1.009 26 V CB -0.057 31.838 31.823 0.121 0.000 0.636 26 V HN -0.357 7.854 8.190 0.035 0.000 0.445 27 A N -2.250 120.549 122.820 -0.035 0.000 1.862 27 A HA -0.047 4.276 4.320 0.005 0.000 0.211 27 A C 1.609 179.203 177.584 0.016 0.000 1.220 27 A CA 2.381 54.411 52.037 -0.013 0.000 0.616 27 A CB -0.562 18.434 19.000 -0.007 0.000 0.878 27 A HN -0.728 7.373 8.150 -0.080 0.000 0.453 28 Y N -0.067 120.073 120.300 -0.266 0.000 2.181 28 Y HA -0.401 4.045 4.550 -0.173 0.000 0.284 28 Y C 1.981 177.784 175.900 -0.162 0.000 1.179 28 Y CA 2.353 60.297 58.100 -0.260 0.000 1.179 28 Y CB -0.403 37.766 38.460 -0.484 0.000 0.973 28 Y HN -0.253 7.927 8.280 -0.166 0.000 0.519 29 K N -2.491 117.890 120.400 -0.031 0.000 2.062 29 K HA -0.345 4.077 4.320 -0.108 -0.167 0.205 29 K C 1.702 178.263 176.600 -0.065 0.000 1.051 29 K CA 3.088 59.333 56.287 -0.069 0.000 0.941 29 K CB -0.358 32.114 32.500 -0.046 0.000 0.719 29 K HN -0.696 7.528 8.250 -0.017 0.016 0.440 30 E N -2.037 118.139 120.200 -0.039 0.000 2.208 30 E HA -0.226 4.101 4.350 -0.037 0.000 0.193 30 E C 1.540 178.116 176.600 -0.040 0.000 0.988 30 E CA 1.797 58.178 56.400 -0.033 0.000 0.828 30 E CB -0.129 29.562 29.700 -0.015 0.000 0.763 30 E HN -0.664 7.681 8.360 -0.026 0.000 0.478 31 R N -3.076 117.399 120.500 -0.041 0.000 2.052 31 R HA -0.173 4.147 4.340 -0.033 0.000 0.224 31 R C 2.027 178.273 176.300 -0.090 0.000 1.165 31 R CA 1.326 57.399 56.100 -0.045 0.000 0.939 31 R CB 0.228 30.523 30.300 -0.008 0.000 0.834 31 R HN -0.039 8.186 8.270 -0.032 0.025 0.435 32 L N -4.362 116.771 121.223 -0.151 0.000 1.972 32 L HA 0.061 4.457 4.340 -0.168 -0.157 0.209 32 L C 1.312 178.084 176.870 -0.163 0.000 1.125 32 L CA 0.862 55.585 54.840 -0.195 0.000 0.784 32 L CB -0.113 41.756 42.059 -0.317 0.000 0.902 32 L HN -0.458 7.668 8.230 -0.174 0.000 0.444 33 N N -7.787 110.803 118.700 -0.183 0.000 2.695 33 N HA -0.107 4.568 4.740 -0.110 0.000 0.195 33 N C -0.855 174.571 175.510 -0.139 0.000 1.317 33 N CA -0.486 52.482 53.050 -0.136 0.000 1.879 33 N CB -0.354 38.061 38.487 -0.121 0.000 1.174 33 N HN -0.409 7.828 8.380 -0.240 0.000 0.682 34 I N 3.080 123.544 120.570 -0.177 0.000 2.821 34 I HA -0.110 3.967 4.170 -0.156 0.000 0.294 34 I C -0.766 175.291 176.117 -0.101 0.000 1.210 34 I CA -1.364 59.844 61.300 -0.153 0.000 1.430 34 I CB -0.025 37.877 38.000 -0.163 0.000 1.356 34 I HN -0.696 7.380 8.210 -0.224 0.000 0.563 35 P HA 0.115 4.497 4.420 -0.064 0.000 0.260 35 P C -1.972 175.292 177.300 -0.061 0.000 1.651 35 P CA -0.211 62.847 63.100 -0.069 0.000 1.139 35 P CB -1.285 30.376 31.700 -0.065 0.000 1.756 36 V N 0.448 120.332 119.914 -0.050 0.000 3.242 36 V HA 0.245 4.344 4.120 -0.036 0.000 0.298 36 V C -1.840 174.236 176.094 -0.029 0.000 1.352 36 V CA -2.316 59.963 62.300 -0.034 0.000 1.052 36 V CB 3.388 35.200 31.823 -0.019 0.000 1.101 36 V HN -0.535 7.624 8.190 -0.051 0.000 0.446 37 I N 0.152 120.707 120.570 -0.024 0.000 2.336 37 I HA 0.248 4.402 4.170 -0.027 0.000 0.292 37 I C 0.047 176.163 176.117 -0.003 0.000 0.991 37 I CA -1.548 59.737 61.300 -0.024 0.000 1.227 37 I CB 0.109 38.082 38.000 -0.045 0.000 1.366 37 I HN 0.132 8.330 8.210 -0.020 0.000 0.466 38 A N 7.984 130.804 122.820 0.000 0.000 1.898 38 A HA -0.263 4.074 4.320 0.029 0.000 0.216 38 A C 1.516 179.112 177.584 0.020 0.000 1.181 38 A CA 3.065 55.113 52.037 0.018 0.000 0.620 38 A CB -0.241 18.769 19.000 0.017 0.000 0.819 38 A HN 0.662 8.808 8.150 -0.007 0.000 0.442 39 E N -3.228 116.975 120.200 0.005 0.000 2.347 39 E HA -0.263 4.090 4.350 0.006 0.000 0.196 39 E C 1.879 178.480 176.600 0.001 0.000 1.008 39 E CA 2.084 58.485 56.400 0.002 0.000 0.852 39 E CB -0.974 28.723 29.700 -0.005 0.000 0.783 39 E HN 0.370 8.729 8.360 -0.002 0.000 0.505 40 Q N -2.345 117.454 119.800 -0.002 0.000 2.124 40 Q HA -0.239 4.095 4.340 -0.010 0.000 0.202 40 Q C 1.319 177.332 176.000 0.023 0.000 0.977 40 Q CA 2.831 58.633 55.803 -0.001 0.000 0.850 40 Q CB 0.061 28.788 28.738 -0.017 0.000 0.901 40 Q HN 0.194 8.311 8.270 -0.005 0.150 0.429 41 V N -7.183 112.753 119.914 0.037 0.000 3.052 41 V HA -0.007 4.145 4.120 0.053 0.000 0.254 41 V C 1.610 177.716 176.094 0.020 0.000 1.100 41 V CA 1.554 63.884 62.300 0.050 0.000 1.112 41 V CB -0.004 31.872 31.823 0.088 0.000 0.738 41 V HN -0.865 7.333 8.190 0.035 0.013 0.469 42 A N 1.430 124.255 122.820 0.008 0.000 2.015 42 A HA -0.145 4.149 4.320 -0.044 0.000 0.219 42 A C 1.552 179.119 177.584 -0.029 0.000 1.163 42 A CA 2.797 54.822 52.037 -0.020 0.000 0.646 42 A CB -0.521 18.472 19.000 -0.011 0.000 0.806 42 A HN -0.283 7.718 8.150 0.016 0.159 0.448 43 R N -3.333 117.161 120.500 -0.012 0.000 2.297 43 R HA -0.022 4.308 4.340 -0.017 0.000 0.197 43 R C 0.308 176.603 176.300 -0.009 0.000 0.943 43 R CA 1.121 57.215 56.100 -0.010 0.000 1.038 43 R CB -0.519 29.782 30.300 0.001 0.000 0.957 43 R HN -0.498 7.744 8.270 -0.001 0.027 0.484 44 E N -2.764 117.432 120.200 -0.007 0.000 2.693 44 E HA 0.144 4.490 4.350 -0.007 0.000 0.214 44 E C -1.350 175.240 176.600 -0.017 0.000 0.990 44 E CA -1.621 54.776 56.400 -0.006 0.000 1.047 44 E CB -0.449 29.256 29.700 0.009 0.000 1.039 44 E HN -0.703 7.471 8.360 -0.006 0.183 0.475 45 Q N 2.028 121.802 119.800 -0.043 0.000 2.344 45 Q HA 0.229 4.540 4.340 -0.048 0.000 0.253 45 Q C -1.977 173.976 176.000 -0.078 0.000 1.050 45 Q CA -2.533 53.222 55.803 -0.081 0.000 0.912 45 Q CB 0.728 29.358 28.738 -0.180 0.000 1.258 45 Q HN -0.487 7.690 8.270 -0.048 0.065 0.443 46 P HA 0.072 4.474 4.420 -0.030 0.000 0.276 46 P C -0.078 177.199 177.300 -0.037 0.000 1.264 46 P CA -0.326 62.758 63.100 -0.028 0.000 0.769 46 P CB 0.412 32.113 31.700 0.001 0.000 0.840 47 E N 6.472 126.645 120.200 -0.046 0.000 2.396 47 E HA -0.448 3.859 4.350 -0.072 0.000 0.200 47 E C 1.016 177.609 176.600 -0.011 0.000 1.023 47 E CA 2.628 59.002 56.400 -0.044 0.000 0.857 47 E CB -0.712 28.964 29.700 -0.040 0.000 0.775 47 E HN 0.655 8.988 8.360 -0.044 0.000 0.525 48 N N -2.061 116.639 118.700 0.000 0.000 2.459 48 N HA -0.166 4.580 4.740 0.011 0.000 0.181 48 N C -0.038 175.494 175.510 0.037 0.000 1.046 48 N CA 1.747 54.805 53.050 0.013 0.000 0.904 48 N CB -0.054 38.438 38.487 0.008 0.000 0.964 48 N HN -0.099 8.202 8.380 -0.005 0.075 0.444 49 L N -3.593 117.665 121.223 0.057 0.000 3.122 49 L HA 0.270 4.681 4.340 0.118 0.000 0.274 49 L C -0.388 176.579 176.870 0.161 0.000 1.222 49 L CA -1.583 53.332 54.840 0.125 0.000 1.028 49 L CB -1.079 41.082 42.059 0.170 0.000 1.386 49 L HN -0.099 7.988 8.230 0.037 0.165 0.578 50 R N 0.945 121.496 120.500 0.084 0.000 2.211 50 R HA -0.399 3.940 4.340 -0.002 0.000 0.240 50 R C 1.532 177.957 176.300 0.209 0.000 1.144 50 R CA 4.319 60.463 56.100 0.073 0.000 0.992 50 R CB -0.042 30.258 30.300 0.000 0.000 0.869 50 R HN -0.899 7.212 8.270 0.047 0.188 0.462 51 T N -0.990 113.672 114.554 0.180 0.000 2.770 51 T HA -0.270 4.178 4.350 0.163 0.000 0.263 51 T C 1.259 176.105 174.700 0.243 0.000 1.039 51 T CA 5.124 67.332 62.100 0.181 0.000 1.142 51 T CB -0.508 68.436 68.868 0.126 0.000 0.868 51 T HN -0.146 8.132 8.240 0.143 0.048 0.435 52 Y N 3.717 124.081 120.300 0.108 0.000 2.114 52 Y HA -0.281 4.548 4.550 0.044 -0.253 0.284 52 Y C 1.598 177.573 175.900 0.124 0.000 1.143 52 Y CA 0.992 59.144 58.100 0.086 0.000 1.135 52 Y CB -0.475 38.027 38.460 0.071 0.000 0.980 52 Y HN -0.780 7.624 8.280 0.335 0.077 0.499 53 F N -0.074 119.838 119.950 -0.063 0.000 2.115 53 F HA -0.472 3.896 4.527 -0.265 0.000 0.300 53 F C 1.509 177.264 175.800 -0.075 0.000 1.092 53 F CA 3.145 61.067 58.000 -0.130 0.000 1.245 53 F CB -0.161 38.823 39.000 -0.026 0.000 0.995 53 F HN -0.118 8.406 8.300 0.374 0.000 0.481 54 M N -1.408 118.198 119.600 0.010 0.000 2.200 54 M HA -0.375 3.827 4.480 -0.462 0.000 0.265 54 M C 1.433 177.647 176.300 -0.142 0.000 1.066 54 M CA 3.927 59.146 55.300 -0.135 0.000 1.127 54 M CB -0.277 32.404 32.600 0.135 0.000 1.379 54 M HN -0.510 7.973 8.290 0.342 0.012 0.420 55 E N 0.356 120.516 120.200 -0.067 0.000 2.031 55 E HA -0.443 3.895 4.350 -0.019 0.000 0.193 55 E C 2.520 179.029 176.600 -0.150 0.000 0.994 55 E CA 3.172 59.542 56.400 -0.050 0.000 0.800 55 E CB -0.468 29.268 29.700 0.060 0.000 0.752 55 E HN -0.297 7.962 8.360 0.004 0.103 0.447 56 R N -1.329 118.989 120.500 -0.304 0.000 2.092 56 R HA -0.226 3.847 4.340 -0.444 0.000 0.231 56 R C 2.261 178.392 176.300 -0.283 0.000 1.119 56 R CA 2.269 58.120 56.100 -0.416 0.000 0.970 56 R CB -0.408 29.577 30.300 -0.526 0.000 0.864 56 R HN -0.175 7.873 8.270 -0.371 0.000 0.440 57 L N 0.060 121.126 121.223 -0.262 0.000 1.955 57 L HA -0.277 4.074 4.340 0.019 0.000 0.213 57 L C 1.254 178.080 176.870 -0.074 0.000 1.072 57 L CA 3.342 58.063 54.840 -0.198 0.000 0.755 57 L CB -0.412 41.296 42.059 -0.585 0.000 0.888 57 L HN 0.188 8.008 8.230 -0.404 0.168 0.432 58 R N -2.932 117.510 120.500 -0.096 0.000 2.117 58 R HA -0.472 3.848 4.340 -0.033 0.000 0.243 58 R C 2.299 178.585 176.300 -0.023 0.000 1.143 58 R CA 3.218 59.294 56.100 -0.040 0.000 0.968 58 R CB -1.047 29.236 30.300 -0.028 0.000 0.863 58 R HN 0.236 8.314 8.270 -0.141 0.107 0.444 59 H N 1.566 120.548 119.070 -0.147 0.000 2.321 59 H HA -0.271 4.216 4.556 -0.115 0.000 0.300 59 H C 2.247 177.483 175.328 -0.153 0.000 1.087 59 H CA 3.869 59.809 56.048 -0.180 0.000 1.319 59 H CB 0.561 30.146 29.762 -0.294 0.000 1.379 59 H HN -0.703 7.484 8.280 -0.004 0.090 0.501 60 Y N -1.290 118.985 120.300 -0.042 0.000 2.241 60 Y HA -0.390 4.069 4.550 -0.151 0.000 0.286 60 Y C 2.392 178.269 175.900 -0.038 0.000 1.166 60 Y CA 3.558 61.584 58.100 -0.123 0.000 1.203 60 Y CB -0.662 37.660 38.460 -0.231 0.000 0.977 60 Y HN 0.538 8.588 8.280 -0.090 0.177 0.529 61 R N -1.584 118.971 120.500 0.092 0.000 2.075 61 R HA -0.547 3.845 4.340 0.086 0.000 0.232 61 R C 1.826 178.131 176.300 0.010 0.000 1.126 61 R CA 3.849 59.980 56.100 0.052 0.000 0.963 61 R CB -0.328 29.983 30.300 0.017 0.000 0.858 61 R HN -0.221 7.961 8.270 0.061 0.125 0.435 62 Q N -1.769 117.989 119.800 -0.071 0.000 2.135 62 Q HA -0.302 4.000 4.340 -0.062 0.000 0.204 62 Q C 2.546 178.506 176.000 -0.067 0.000 0.981 62 Q CA 3.103 58.841 55.803 -0.108 0.000 0.856 62 Q CB -0.182 28.416 28.738 -0.232 0.000 0.902 62 Q HN -0.401 7.715 8.270 -0.107 0.090 0.425 63 L N -3.035 118.160 121.223 -0.046 0.000 2.446 63 L HA -0.028 4.338 4.340 0.043 0.000 0.219 63 L C 1.661 178.626 176.870 0.158 0.000 1.116 63 L CA 1.169 56.055 54.840 0.077 0.000 0.844 63 L CB -0.545 41.612 42.059 0.163 0.000 0.970 63 L HN -0.451 7.622 8.230 -0.088 0.104 0.457 64 S N 1.543 117.338 115.700 0.159 0.000 2.383 64 S HA -0.344 4.213 4.470 0.145 0.000 0.229 64 S C 1.176 175.800 174.600 0.040 0.000 1.030 64 S CA 3.522 61.794 58.200 0.121 0.000 1.002 64 S CB -0.128 63.135 63.200 0.104 0.000 0.829 64 S HN -0.025 8.103 8.310 0.131 0.261 0.467 65 L N -1.761 119.485 121.223 0.037 0.000 2.127 65 L HA 0.337 4.956 4.340 0.011 -0.272 0.203 65 L C 1.944 178.844 176.870 0.051 0.000 1.080 65 L CA 1.728 56.584 54.840 0.027 0.000 0.768 65 L CB 0.328 42.402 42.059 0.024 0.000 0.924 65 L HN -0.829 7.424 8.230 0.040 0.001 0.444 66 Q N -0.531 119.312 119.800 0.072 0.000 2.079 66 Q HA -0.269 4.174 4.340 0.172 0.000 0.200 66 Q C 1.233 177.332 176.000 0.165 0.000 0.974 66 Q CA 1.692 57.576 55.803 0.135 0.000 0.840 66 Q CB -0.410 28.387 28.738 0.100 0.000 0.898 66 Q HN -0.760 7.543 8.270 0.055 0.000 0.430 67 L N 0.194 121.457 121.223 0.067 0.000 2.456 67 L HA -0.189 4.170 4.340 0.031 0.000 0.291 67 L C -0.653 176.055 176.870 -0.270 0.000 1.299 67 L CA 0.473 55.293 54.840 -0.034 0.000 0.822 67 L CB -1.848 40.163 42.059 -0.080 0.000 1.070 67 L HN 0.171 8.314 8.230 0.077 0.134 0.576 68 P HA -0.050 3.675 4.420 -1.159 0.000 0.302 68 P C -1.171 175.857 177.300 -0.453 0.000 1.301 68 P CA -0.406 62.329 63.100 -0.609 0.000 0.770 68 P CB 0.078 31.575 31.700 -0.339 0.000 1.458 69 K N -2.920 117.273 120.400 -0.345 0.000 2.457 69 K HA -0.434 3.906 4.320 -0.214 -0.149 0.269 69 K C 1.651 178.145 176.600 -0.178 0.000 0.969 69 K CA 1.952 58.106 56.287 -0.220 0.000 0.921 69 K CB -0.328 32.079 32.500 -0.155 0.000 0.940 69 K HN 0.068 8.118 8.250 -0.334 0.000 0.517 70 G N -1.403 107.320 108.800 -0.127 0.000 2.424 70 G HA2 -0.216 3.692 3.960 -0.087 0.000 0.207 70 G HA3 -0.216 3.893 3.960 -0.119 -0.220 0.207 70 G C -1.324 173.528 174.900 -0.079 0.000 1.061 70 G CA 0.002 45.041 45.100 -0.103 0.000 0.657 70 G HN 0.318 8.541 8.290 -0.111 0.000 0.508 71 S N 1.070 116.720 115.700 -0.085 0.000 2.862 71 S HA 0.088 4.533 4.470 -0.041 0.000 0.148 71 S C -2.655 171.918 174.600 -0.045 0.000 0.829 71 S CA 0.261 58.430 58.200 -0.052 0.000 0.991 71 S CB 0.658 63.837 63.200 -0.036 0.000 1.607 71 S HN -0.544 7.622 8.310 -0.116 0.074 0.474 72 D N 0.989 121.365 120.400 -0.039 0.000 2.375 72 D HA 0.692 5.461 4.640 0.025 -0.114 0.241 72 D C -1.131 175.198 176.300 0.047 0.000 1.361 72 D CA -1.682 52.320 54.000 0.003 0.000 0.995 72 D CB 2.261 43.029 40.800 -0.053 0.000 1.312 72 D HN 0.009 8.353 8.370 -0.044 0.000 0.576 73 P HA 0.005 4.447 4.420 0.037 0.000 0.220 73 P C -0.140 177.199 177.300 0.064 0.000 1.154 73 P CA 0.866 63.993 63.100 0.046 0.000 0.830 73 P CB 0.769 32.486 31.700 0.028 0.000 0.803 74 A N -3.327 119.539 122.820 0.076 0.000 2.476 74 A HA 0.077 4.420 4.320 0.039 0.000 0.263 74 A C -0.292 177.343 177.584 0.084 0.000 1.342 74 A CA 0.101 52.174 52.037 0.061 0.000 0.926 74 A CB -1.373 17.650 19.000 0.038 0.000 1.019 74 A HN -0.021 8.175 8.150 0.078 0.000 0.515 75 Y N -0.443 119.852 120.300 -0.008 0.000 2.625 75 Y HA 0.009 4.555 4.550 -0.007 0.000 0.285 75 Y C -0.186 175.709 175.900 -0.008 0.000 1.168 75 Y CA -0.899 57.196 58.100 -0.008 0.000 1.250 75 Y CB -0.045 38.408 38.460 -0.011 0.000 1.130 75 Y HN -0.175 8.129 8.280 0.205 0.099 0.526 76 Q N -1.024 118.799 119.800 0.038 0.000 2.614 76 Q HA -0.206 4.164 4.340 0.050 0.000 0.244 76 Q C -0.974 175.002 176.000 -0.040 0.000 1.097 76 Q CA 0.541 56.353 55.803 0.014 0.000 0.986 76 Q CB 0.584 29.324 28.738 0.003 0.000 1.308 76 Q HN -0.463 7.729 8.270 0.038 0.101 0.546 77 K N -1.409 118.979 120.400 -0.019 0.000 2.371 77 K HA 0.332 4.612 4.320 -0.066 0.000 0.251 77 K C -0.541 176.043 176.600 -0.025 0.000 0.934 77 K CA -0.904 55.363 56.287 -0.033 0.000 0.798 77 K CB 2.155 34.649 32.500 -0.010 0.000 1.204 77 K HN -0.359 7.891 8.250 0.000 0.000 0.427 78 D N 3.006 123.387 120.400 -0.032 0.000 3.067 78 D HA -0.328 4.297 4.640 -0.026 0.000 0.216 78 D C -0.975 175.312 176.300 -0.021 0.000 1.162 78 D CA 1.811 55.797 54.000 -0.024 0.000 0.960 78 D CB -0.788 40.003 40.800 -0.015 0.000 1.129 78 D HN 0.647 8.991 8.370 -0.044 0.000 0.408 79 D N -6.493 113.891 120.400 -0.025 0.000 3.039 79 D HA -0.361 4.266 4.640 -0.022 0.000 0.222 79 D C -0.731 175.562 176.300 -0.012 0.000 1.179 79 D CA 1.475 55.463 54.000 -0.020 0.000 0.880 79 D CB -0.925 39.863 40.800 -0.021 0.000 1.115 79 D HN -0.067 8.185 8.370 -0.033 0.098 0.416 80 A N -0.596 122.219 122.820 -0.009 0.000 1.884 80 A HA -0.039 4.278 4.320 -0.005 0.000 0.212 80 A C -0.681 176.903 177.584 -0.001 0.000 1.265 80 A CA 1.587 53.621 52.037 -0.005 0.000 0.626 80 A CB 1.629 20.627 19.000 -0.004 0.000 0.943 80 A HN -0.188 7.897 8.150 -0.011 0.059 0.466 81 V N 1.251 121.165 119.914 0.001 0.000 2.715 81 V HA 0.251 4.374 4.120 0.005 0.000 0.310 81 V C -2.062 174.039 176.094 0.012 0.000 1.054 81 V CA -2.155 60.149 62.300 0.006 0.000 0.928 81 V CB 2.955 34.782 31.823 0.007 0.000 1.007 81 V HN -0.478 7.713 8.190 0.000 0.000 0.437 82 K N 5.035 125.444 120.400 0.016 0.000 2.156 82 K HA 0.280 4.619 4.320 0.031 0.000 0.271 82 K C -1.446 175.174 176.600 0.033 0.000 0.995 82 K CA -1.111 55.192 56.287 0.026 0.000 0.890 82 K CB 0.206 32.720 32.500 0.023 0.000 1.073 82 K HN 0.273 8.531 8.250 0.012 0.000 0.454 83 K N 0.000 120.433 120.400 0.054 0.000 2.780 83 K HA 0.000 4.339 4.320 0.032 0.000 0.191 83 K CA 0.000 56.317 56.287 0.050 0.000 0.838 83 K CB 0.000 32.524 32.500 0.040 0.000 1.064 83 K HN 0.000 8.295 8.250 0.074 0.000 0.543