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 2heq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAGDPLPKYW SYPVGLAVEI NNNARYGCPH HVGRKGKIIE HLHSATYDYA DATA SEQUENCE VSDETGDITY FKEHELTPLK GGLAYVLEHH HHHH 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 4.488 4.480 0.013 0.000 0.227 1 M C 0.000 176.307 176.300 0.011 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 A N 1.635 124.461 122.820 0.010 0.000 2.589 2 A HA 1.059 5.384 4.320 0.009 0.000 0.296 2 A C -0.613 176.975 177.584 0.007 0.000 1.062 2 A CA -0.152 51.889 52.037 0.008 0.000 0.686 2 A CB 1.874 20.878 19.000 0.007 0.000 1.282 2 A HN 1.921 10.077 8.150 0.010 0.000 0.404 3 G N 0.787 109.590 108.800 0.005 0.000 2.335 3 G HA2 0.335 4.295 3.960 0.001 0.000 0.592 3 G HA3 0.335 4.297 3.960 0.003 0.000 0.592 3 G C -2.289 172.611 174.900 0.000 0.000 1.442 3 G CA -0.228 44.873 45.100 0.002 0.000 0.976 3 G HN 0.928 9.221 8.290 0.005 0.000 0.652 4 D N 0.745 121.143 120.400 -0.004 0.000 2.359 4 D HA 0.056 4.691 4.640 -0.009 0.000 0.230 4 D C -0.450 175.844 176.300 -0.010 0.000 1.118 4 D CA -1.959 52.035 54.000 -0.009 0.000 0.844 4 D CB 1.266 42.058 40.800 -0.014 0.000 1.059 4 D HN -0.111 8.256 8.370 -0.004 0.000 0.493 5 P HA 0.062 4.479 4.420 -0.006 0.000 0.249 5 P C -1.073 176.212 177.300 -0.024 0.000 1.583 5 P CA -0.337 62.756 63.100 -0.012 0.000 0.988 5 P CB 0.110 31.805 31.700 -0.009 0.000 1.530 6 L N 0.676 121.881 121.223 -0.030 0.000 2.325 6 L HA 0.127 4.434 4.340 -0.056 0.000 0.284 6 L C -0.098 176.754 176.870 -0.030 0.000 1.089 6 L CA -2.152 52.661 54.840 -0.044 0.000 0.836 6 L CB 1.176 43.201 42.059 -0.056 0.000 1.184 6 L HN -0.571 7.534 8.230 -0.026 0.110 0.444 7 P HA 0.037 4.459 4.420 0.003 0.000 0.214 7 P C -0.316 176.982 177.300 -0.004 0.000 1.167 7 P CA 0.744 63.845 63.100 0.001 0.000 0.882 7 P CB 0.543 32.259 31.700 0.026 0.000 0.777 8 K N -6.754 113.639 120.400 -0.011 0.000 3.152 8 K HA -0.044 4.257 4.320 -0.031 0.000 0.247 8 K C -0.682 175.889 176.600 -0.049 0.000 2.313 8 K CA 0.565 56.839 56.287 -0.021 0.000 1.484 8 K CB 0.137 32.638 32.500 0.002 0.000 2.590 8 K HN -0.520 7.723 8.250 -0.012 0.000 0.508 9 Y N -1.827 118.339 120.300 -0.222 0.000 3.312 9 Y HA 0.183 4.536 4.550 -0.328 0.000 0.180 9 Y C -2.115 173.597 175.900 -0.314 0.000 0.891 9 Y CA 1.064 58.920 58.100 -0.405 0.000 1.762 9 Y CB 1.493 39.472 38.460 -0.802 0.000 1.441 9 Y HN -0.531 7.766 8.280 0.029 0.000 0.362 10 W N 1.975 123.429 121.300 0.258 0.000 2.437 10 W HA 0.031 4.814 4.660 0.205 0.000 0.312 10 W C -0.146 176.422 176.519 0.082 0.000 1.242 10 W CA -0.629 56.811 57.345 0.158 0.000 1.340 10 W CB -0.598 28.813 29.460 -0.082 0.000 1.327 10 W HN -0.052 8.211 8.180 0.139 0.000 0.476 11 S N 4.531 120.368 115.700 0.229 0.000 2.421 11 S HA -0.067 4.409 4.470 0.010 0.000 0.224 11 S C 0.366 174.947 174.600 -0.030 0.000 1.035 11 S CA 1.803 59.980 58.200 -0.040 0.000 0.953 11 S CB 0.596 63.586 63.200 -0.349 0.000 0.810 11 S HN 0.448 9.205 8.310 0.273 -0.283 0.497 12 Y N 2.180 122.658 120.300 0.296 0.000 2.320 12 Y HA 0.313 4.896 4.550 0.055 0.000 0.334 12 Y C -1.917 174.071 175.900 0.146 0.000 1.055 12 Y CA -3.304 54.822 58.100 0.043 0.000 1.143 12 Y CB -0.525 37.748 38.460 -0.311 0.000 1.193 12 Y HN -0.154 8.360 8.280 0.389 0.000 0.477 13 P HA 0.207 4.884 4.420 0.428 0.000 0.279 13 P C -0.869 176.445 177.300 0.022 0.000 1.276 13 P CA -1.429 61.814 63.100 0.238 0.000 0.801 13 P CB 1.090 32.872 31.700 0.137 0.000 1.127 14 V N -2.001 117.811 119.914 -0.170 0.000 2.614 14 V HA -0.570 3.467 4.120 -0.300 -0.097 0.291 14 V C 1.151 177.170 176.094 -0.127 0.000 1.049 14 V CA 1.807 63.948 62.300 -0.266 0.000 1.038 14 V CB 0.101 31.711 31.823 -0.355 0.000 0.980 14 V HN -0.014 8.102 8.190 -0.123 0.000 0.481 15 G N 6.343 115.077 108.800 -0.111 0.000 2.176 15 G HA2 -0.361 3.557 3.960 -0.070 0.000 0.232 15 G HA3 -0.361 3.561 3.960 -0.063 0.000 0.232 15 G C -1.190 173.669 174.900 -0.067 0.000 0.986 15 G CA -0.098 44.958 45.100 -0.075 0.000 0.643 15 G HN 1.159 9.262 8.290 -0.126 0.111 0.522 16 L N 2.504 123.679 121.223 -0.081 0.000 2.319 16 L HA 0.179 4.481 4.340 -0.065 0.000 0.280 16 L C -1.653 175.148 176.870 -0.115 0.000 1.099 16 L CA -0.551 54.236 54.840 -0.088 0.000 0.828 16 L CB 1.216 43.217 42.059 -0.096 0.000 1.150 16 L HN -0.924 7.187 8.230 -0.094 0.063 0.442 17 A N 6.827 129.586 122.820 -0.102 0.000 2.362 17 A HA 0.303 4.686 4.320 -0.101 -0.123 0.276 17 A C -1.163 176.331 177.584 -0.150 0.000 1.153 17 A CA -0.778 51.195 52.037 -0.107 0.000 0.813 17 A CB 0.328 19.280 19.000 -0.080 0.000 1.081 17 A HN 0.442 8.543 8.150 -0.083 0.000 0.507 18 V N -1.885 117.928 119.914 -0.168 0.000 3.141 18 V HA 0.913 4.995 4.120 -0.217 -0.092 0.312 18 V C -2.001 173.984 176.094 -0.181 0.000 1.157 18 V CA -3.301 58.871 62.300 -0.214 0.000 1.041 18 V CB 4.016 35.659 31.823 -0.300 0.000 1.071 18 V HN 0.496 8.601 8.190 -0.142 0.000 0.441 19 E N -2.037 118.050 120.200 -0.188 0.000 2.227 19 E HA 0.480 4.801 4.350 -0.166 -0.070 0.268 19 E C -1.239 175.228 176.600 -0.221 0.000 0.907 19 E CA -2.550 53.746 56.400 -0.174 0.000 0.786 19 E CB 3.048 32.670 29.700 -0.130 0.000 1.191 19 E HN 0.782 8.911 8.360 -0.199 0.112 0.411 20 I N 2.494 122.919 120.570 -0.242 0.000 2.291 20 I HA 0.300 4.389 4.170 -0.379 -0.146 0.292 20 I C -0.528 175.491 176.117 -0.163 0.000 1.064 20 I CA -1.094 60.026 61.300 -0.300 0.000 1.269 20 I CB -0.738 37.040 38.000 -0.371 0.000 1.418 20 I HN 0.720 8.698 8.210 -0.201 0.112 0.485 21 N N 7.777 126.396 118.700 -0.135 0.000 2.399 21 N HA -0.042 4.651 4.740 -0.077 0.000 0.250 21 N C 0.238 175.722 175.510 -0.043 0.000 1.272 21 N CA -0.601 52.399 53.050 -0.083 0.000 0.928 21 N CB 1.118 39.555 38.487 -0.084 0.000 1.158 21 N HN -0.544 7.742 8.380 -0.158 0.000 0.463 22 N N -1.030 117.654 118.700 -0.025 0.000 2.466 22 N HA -0.076 4.668 4.740 0.006 0.000 0.211 22 N C -0.540 174.984 175.510 0.024 0.000 1.256 22 N CA 1.126 54.176 53.050 -0.001 0.000 0.840 22 N CB -1.323 37.160 38.487 -0.006 0.000 1.079 22 N HN 0.478 8.839 8.380 -0.032 0.000 0.466 23 N N -1.198 117.521 118.700 0.033 0.000 2.236 23 N HA 0.097 4.896 4.740 0.099 0.000 0.196 23 N C -0.712 174.893 175.510 0.159 0.000 1.114 23 N CA 1.040 54.140 53.050 0.084 0.000 0.859 23 N CB 0.837 39.335 38.487 0.020 0.000 0.982 23 N HN -0.712 7.687 8.380 0.007 -0.015 0.493 24 A N -0.261 122.649 122.820 0.150 0.000 2.370 24 A HA 0.164 4.638 4.320 0.256 0.000 0.238 24 A C -0.241 177.436 177.584 0.155 0.000 1.289 24 A CA -0.725 51.444 52.037 0.219 0.000 0.885 24 A CB -0.248 18.943 19.000 0.318 0.000 0.961 24 A HN -0.703 7.460 8.150 0.103 0.049 0.499 25 R N 0.180 120.723 120.500 0.072 0.000 2.112 25 R HA -0.332 3.969 4.340 -0.066 0.000 0.242 25 R C -0.080 176.112 176.300 -0.181 0.000 1.137 25 R CA 3.000 59.045 56.100 -0.092 0.000 0.944 25 R CB 0.013 30.200 30.300 -0.187 0.000 0.857 25 R HN -0.253 7.948 8.270 0.088 0.122 0.435 26 Y N -1.814 118.549 120.300 0.105 0.000 2.751 26 Y HA -0.059 4.542 4.550 0.085 0.000 0.333 26 Y C -0.660 175.302 175.900 0.102 0.000 1.122 26 Y CA -0.023 58.132 58.100 0.090 0.000 1.367 26 Y CB -1.021 37.480 38.460 0.069 0.000 1.242 26 Y HN -0.111 8.283 8.280 0.190 0.000 0.505 27 G N 1.937 110.860 108.800 0.204 0.000 3.758 27 G HA2 -0.097 3.970 3.960 0.178 0.000 0.206 27 G HA3 -0.097 3.991 3.960 0.214 0.000 0.206 27 G C -1.073 173.912 174.900 0.142 0.000 0.946 27 G CA 0.506 45.718 45.100 0.188 0.000 0.885 27 G HN -0.244 8.138 8.290 0.153 0.000 0.392 28 C N 1.842 121.226 119.300 0.140 0.000 3.328 28 C HA 0.510 5.003 4.460 0.055 0.000 0.230 28 C C -2.307 172.772 174.990 0.148 0.000 1.232 28 C CA -3.414 55.672 59.018 0.113 0.000 1.431 28 C CB 0.385 28.205 27.740 0.133 0.000 1.818 28 C HN 0.068 8.392 8.230 0.157 0.000 0.484 29 P HA -0.020 4.436 4.420 0.060 0.000 0.266 29 P C 0.019 177.440 177.300 0.203 0.000 1.215 29 P CA 0.798 63.964 63.100 0.110 0.000 0.763 29 P CB -0.057 31.691 31.700 0.081 0.000 0.806 30 H N 0.753 119.850 119.070 0.045 0.000 2.899 30 H HA -0.419 4.145 4.556 0.014 0.000 0.282 30 H C -1.763 173.606 175.328 0.069 0.000 1.198 30 H CA 1.116 57.185 56.048 0.035 0.000 1.140 30 H CB -1.423 28.347 29.762 0.013 0.000 1.317 30 H HN 0.416 8.785 8.280 0.148 0.000 0.375 31 H N -2.168 116.897 119.070 -0.008 0.000 2.785 31 H HA 0.147 4.657 4.556 -0.076 0.000 0.268 31 H C -1.610 173.725 175.328 0.012 0.000 1.153 31 H CA -0.034 56.013 56.048 -0.002 0.000 1.111 31 H CB 1.126 30.940 29.762 0.087 0.000 1.633 31 H HN -0.407 7.956 8.280 0.198 0.036 0.576 32 V N -5.179 114.775 119.914 0.067 0.000 2.815 32 V HA 0.080 4.229 4.120 0.048 0.000 0.314 32 V C -0.482 175.578 176.094 -0.058 0.000 1.064 32 V CA -2.011 60.307 62.300 0.029 0.000 0.952 32 V CB 1.619 33.471 31.823 0.049 0.000 1.020 32 V HN -0.802 7.319 8.190 0.010 0.075 0.439 33 G N 4.087 112.846 108.800 -0.069 0.000 2.144 33 G HA2 -0.267 3.651 3.960 -0.070 0.000 0.218 33 G HA3 -0.267 3.647 3.960 -0.077 0.000 0.218 33 G C -0.652 174.189 174.900 -0.098 0.000 0.988 33 G CA 0.024 45.076 45.100 -0.080 0.000 0.659 33 G HN 0.615 8.753 8.290 -0.070 0.110 0.522 34 R N -1.571 118.863 120.500 -0.110 0.000 3.084 34 R HA 0.233 4.510 4.340 -0.104 0.000 0.234 34 R C -1.679 174.553 176.300 -0.112 0.000 1.433 34 R CA -2.146 53.886 56.100 -0.114 0.000 1.053 34 R CB 2.821 33.038 30.300 -0.138 0.000 1.449 34 R HN -0.552 7.615 8.270 -0.105 0.039 0.505 35 K N -2.428 117.911 120.400 -0.101 0.000 2.340 35 K HA 0.408 4.730 4.320 -0.124 -0.077 0.244 35 K C -1.345 175.205 176.600 -0.082 0.000 0.973 35 K CA -1.097 55.130 56.287 -0.101 0.000 0.828 35 K CB 3.820 36.268 32.500 -0.087 0.000 1.226 35 K HN 0.035 8.460 8.250 -0.094 -0.232 0.437 36 G N -1.597 107.151 108.800 -0.087 0.000 2.721 36 G HA2 0.526 4.559 3.960 -0.028 0.000 0.296 36 G HA3 0.526 4.455 3.960 -0.027 0.015 0.296 36 G C -3.265 171.601 174.900 -0.056 0.000 1.383 36 G CA -0.261 44.811 45.100 -0.048 0.000 0.788 36 G HN 0.683 8.801 8.290 -0.111 0.105 0.500 37 K N 0.033 120.417 120.400 -0.027 0.000 2.426 37 K HA 0.572 4.977 4.320 -0.066 -0.125 0.254 37 K C -0.890 175.698 176.600 -0.019 0.000 0.936 37 K CA -2.365 53.898 56.287 -0.040 0.000 0.801 37 K CB 3.407 35.886 32.500 -0.035 0.000 1.139 37 K HN 0.176 8.315 8.250 0.002 0.112 0.424 38 I N 7.910 128.450 120.570 -0.050 0.000 2.494 38 I HA -0.039 4.323 4.170 0.048 -0.163 0.289 38 I C 0.150 176.234 176.117 -0.055 0.000 1.106 38 I CA 1.526 62.807 61.300 -0.032 0.000 1.369 38 I CB -0.793 37.136 38.000 -0.119 0.000 1.410 38 I HN 0.441 8.598 8.210 -0.087 0.000 0.523 39 I N 3.271 123.830 120.570 -0.019 0.000 4.139 39 I HA 0.286 4.410 4.170 -0.077 0.000 0.320 39 I C -0.041 176.027 176.117 -0.082 0.000 1.290 39 I CA 0.275 61.546 61.300 -0.049 0.000 1.253 39 I CB 1.557 39.548 38.000 -0.014 0.000 1.122 39 I HN 0.691 8.925 8.210 0.039 0.000 0.421 40 E N -1.077 119.100 120.200 -0.038 0.000 2.393 40 E HA 0.327 4.588 4.350 -0.149 0.000 0.273 40 E C -2.061 174.547 176.600 0.013 0.000 0.918 40 E CA -1.706 54.663 56.400 -0.052 0.000 0.773 40 E CB 4.316 34.039 29.700 0.038 0.000 1.275 40 E HN -0.796 7.585 8.360 0.036 0.000 0.451 41 H N 0.211 119.250 119.070 -0.052 0.000 2.457 41 H HA 0.350 4.975 4.556 0.115 0.000 0.335 41 H C -0.472 174.903 175.328 0.079 0.000 1.115 41 H CA -0.838 55.129 56.048 -0.134 0.000 1.219 41 H CB 1.871 31.082 29.762 -0.919 0.000 1.471 41 H HN 0.315 8.550 8.280 -0.074 0.000 0.491 42 L N 2.066 123.578 121.223 0.481 0.000 2.333 42 L HA 0.417 4.924 4.340 0.278 0.000 0.269 42 L C -1.204 175.970 176.870 0.507 0.000 1.010 42 L CA -1.577 53.492 54.840 0.381 0.000 0.818 42 L CB 3.733 45.927 42.059 0.225 0.000 1.306 42 L HN 0.827 9.321 8.230 0.613 0.104 0.430 43 H N -1.130 118.054 119.070 0.190 0.000 2.673 43 H HA 0.267 4.626 4.556 -0.329 0.000 0.293 43 H C -0.943 174.403 175.328 0.029 0.000 1.065 43 H CA -1.500 54.487 56.048 -0.101 0.000 1.236 43 H CB -0.016 29.576 29.762 -0.283 0.000 1.389 43 H HN 0.216 8.522 8.280 0.044 0.000 0.481 44 S N 3.566 119.348 115.700 0.138 0.000 2.548 44 S HA 0.088 4.567 4.470 0.016 0.000 0.278 44 S C -1.292 173.361 174.600 0.088 0.000 1.150 44 S CA -0.163 58.074 58.200 0.062 0.000 0.907 44 S CB 1.646 64.859 63.200 0.021 0.000 1.108 44 S HN 0.632 9.157 8.310 0.359 0.000 0.459 45 A N 5.666 128.493 122.820 0.012 0.000 2.168 45 A HA -0.032 4.258 4.320 -0.050 0.000 0.215 45 A C 0.695 178.196 177.584 -0.137 0.000 1.152 45 A CA 1.762 53.768 52.037 -0.052 0.000 0.716 45 A CB 0.115 19.083 19.000 -0.054 0.000 0.794 45 A HN 0.551 8.702 8.150 0.001 0.000 0.465 46 T N -3.302 111.132 114.554 -0.199 0.000 3.010 46 T HA -0.055 4.041 4.350 -0.423 0.000 0.252 46 T C -0.699 173.576 174.700 -0.708 0.000 1.047 46 T CA 1.833 63.634 62.100 -0.499 0.000 1.140 46 T CB 1.350 69.859 68.868 -0.598 0.000 0.885 46 T HN -0.627 7.482 8.240 -0.124 0.056 0.464 47 Y N -2.996 117.333 120.300 0.048 0.000 2.401 47 Y HA 0.114 4.803 4.550 0.119 -0.067 0.330 47 Y C -2.501 173.458 175.900 0.098 0.000 1.071 47 Y CA -0.822 57.332 58.100 0.090 0.000 1.049 47 Y CB 3.178 41.696 38.460 0.098 0.000 1.239 47 Y HN -0.589 7.574 8.280 -0.022 0.103 0.437 48 D N -1.706 118.803 120.400 0.182 0.000 2.388 48 D HA 0.183 5.145 4.640 0.331 -0.123 0.208 48 D C -0.763 175.568 176.300 0.052 0.000 1.035 48 D CA 1.640 55.663 54.000 0.038 0.000 0.875 48 D CB 2.844 43.361 40.800 -0.471 0.000 0.984 48 D HN 0.110 8.507 8.370 0.199 0.093 0.508 49 Y N -1.989 118.630 120.300 0.531 0.000 2.576 49 Y HA 0.331 5.266 4.550 0.461 -0.109 0.346 49 Y C -2.291 173.830 175.900 0.369 0.000 1.018 49 Y CA -2.212 56.161 58.100 0.455 0.000 1.050 49 Y CB 4.184 42.908 38.460 0.440 0.000 1.280 49 Y HN 0.117 8.611 8.280 0.357 0.000 0.474 50 A N 0.268 123.361 122.820 0.455 0.000 2.267 50 A HA 0.631 5.289 4.320 0.371 -0.116 0.315 50 A C -2.221 175.518 177.584 0.258 0.000 1.297 50 A CA -1.575 50.667 52.037 0.341 0.000 0.865 50 A CB 1.398 20.570 19.000 0.286 0.000 1.165 50 A HN 0.619 9.028 8.150 0.432 0.000 0.513 51 V N 6.270 126.350 119.914 0.277 0.000 2.398 51 V HA 0.473 4.878 4.120 0.160 -0.188 0.286 51 V C -0.570 175.620 176.094 0.159 0.000 1.026 51 V CA -2.159 60.286 62.300 0.241 0.000 0.868 51 V CB 2.318 34.361 31.823 0.367 0.000 0.982 51 V HN 1.070 9.426 8.190 0.276 0.000 0.443 52 S N 6.988 122.740 115.700 0.087 0.000 2.400 52 S HA 0.128 4.629 4.470 0.053 0.000 0.295 52 S C -0.248 174.389 174.600 0.062 0.000 1.113 52 S CA -0.900 57.334 58.200 0.057 0.000 1.064 52 S CB -0.222 62.992 63.200 0.023 0.000 0.990 52 S HN 0.799 9.048 8.310 0.066 0.101 0.502 53 D N 6.481 126.942 120.400 0.101 0.000 2.400 53 D HA -0.083 4.720 4.640 0.068 -0.122 0.238 53 D C 1.891 178.195 176.300 0.006 0.000 1.157 53 D CA 0.741 54.788 54.000 0.078 0.000 0.889 53 D CB 2.093 42.971 40.800 0.131 0.000 1.199 53 D HN 0.421 8.764 8.370 0.124 0.101 0.436 54 E N 4.889 125.072 120.200 -0.027 0.000 2.265 54 E HA -0.272 4.059 4.350 -0.031 0.000 0.196 54 E C 1.042 177.617 176.600 -0.042 0.000 0.996 54 E CA 2.368 58.745 56.400 -0.039 0.000 0.832 54 E CB -0.297 29.372 29.700 -0.052 0.000 0.756 54 E HN 0.290 8.629 8.360 -0.036 0.000 0.491 55 T N -5.103 109.419 114.554 -0.053 0.000 3.118 55 T HA -0.081 4.239 4.350 -0.050 0.000 0.260 55 T C 1.191 175.872 174.700 -0.031 0.000 1.139 55 T CA 0.086 62.154 62.100 -0.053 0.000 1.085 55 T CB 0.218 69.036 68.868 -0.085 0.000 0.934 55 T HN 0.024 8.621 8.240 -0.065 -0.395 0.518 56 G N 1.502 110.291 108.800 -0.017 0.000 2.144 56 G HA2 -0.396 3.560 3.960 -0.006 0.000 0.218 56 G HA3 -0.396 3.557 3.960 -0.011 0.000 0.218 56 G C -1.676 173.226 174.900 0.003 0.000 0.988 56 G CA -0.309 44.786 45.100 -0.007 0.000 0.659 56 G HN -0.024 8.061 8.290 -0.015 0.197 0.522 57 D N 0.290 120.702 120.400 0.020 0.000 2.329 57 D HA 0.201 4.849 4.640 0.013 0.000 0.232 57 D C -0.848 175.476 176.300 0.040 0.000 1.088 57 D CA -1.699 52.326 54.000 0.042 0.000 0.835 57 D CB 1.287 42.151 40.800 0.105 0.000 1.078 57 D HN -0.585 7.796 8.370 0.019 0.000 0.495 58 I N 7.092 127.641 120.570 -0.036 0.000 2.379 58 I HA 0.021 4.324 4.170 -0.030 -0.150 0.290 58 I C -0.473 175.450 176.117 -0.324 0.000 1.063 58 I CA 0.175 61.416 61.300 -0.097 0.000 1.351 58 I CB -0.177 37.780 38.000 -0.071 0.000 1.410 58 I HN 0.447 8.633 8.210 -0.041 0.000 0.505 59 T N 7.235 121.572 114.554 -0.363 0.000 2.930 59 T HA 0.411 4.076 4.350 -1.142 0.000 0.290 59 T C -1.973 172.212 174.700 -0.859 0.000 1.052 59 T CA -1.767 59.839 62.100 -0.824 0.000 1.017 59 T CB 3.154 71.526 68.868 -0.827 0.000 1.137 59 T HN 0.709 8.880 8.240 -0.114 0.000 0.511 60 Y N -0.022 119.827 120.300 -0.751 0.000 2.330 60 Y HA 0.548 5.080 4.550 -0.243 -0.128 0.336 60 Y C -0.586 174.803 175.900 -0.852 0.000 1.036 60 Y CA -1.876 55.833 58.100 -0.651 0.000 1.125 60 Y CB 1.449 39.445 38.460 -0.773 0.000 1.194 60 Y HN 0.200 7.627 8.280 -1.421 0.000 0.469 61 F N 0.943 121.052 119.950 0.264 0.000 2.629 61 F HA 0.341 5.189 4.527 0.536 0.000 0.316 61 F C -1.804 174.298 175.800 0.504 0.000 1.081 61 F CA -1.563 56.692 58.000 0.425 0.000 0.954 61 F CB 5.223 44.392 39.000 0.281 0.000 1.337 61 F HN 0.877 9.427 8.300 0.416 0.000 0.474 62 K N -0.378 120.407 120.400 0.641 0.000 2.238 62 K HA 0.290 4.943 4.320 0.265 -0.174 0.239 62 K C 1.337 178.194 176.600 0.428 0.000 0.987 62 K CA -1.988 54.524 56.287 0.375 0.000 0.857 62 K CB 2.616 35.235 32.500 0.198 0.000 1.154 62 K HN 0.105 8.772 8.250 0.696 0.000 0.439 63 E N 3.698 124.112 120.200 0.357 0.000 2.171 63 E HA -0.399 4.474 4.350 0.870 0.000 0.197 63 E C 2.132 178.973 176.600 0.403 0.000 0.997 63 E CA 3.546 60.259 56.400 0.523 0.000 0.810 63 E CB -0.225 29.666 29.700 0.318 0.000 0.738 63 E HN 0.646 9.485 8.360 0.157 -0.386 0.467 64 H N -2.003 117.189 119.070 0.203 0.000 2.502 64 H HA -0.089 4.551 4.556 0.141 0.000 0.283 64 H C 0.653 176.074 175.328 0.155 0.000 1.015 64 H CA 2.656 58.793 56.048 0.148 0.000 1.298 64 H CB -0.058 29.759 29.762 0.091 0.000 1.411 64 H HN 0.072 8.528 8.280 0.348 0.033 0.556 65 E N -3.135 117.197 120.200 0.219 0.000 2.474 65 E HA 0.113 4.500 4.350 0.061 0.000 0.195 65 E C -1.585 175.015 176.600 -0.000 0.000 1.039 65 E CA 0.121 56.612 56.400 0.151 0.000 0.881 65 E CB 0.505 30.437 29.700 0.387 0.000 0.970 65 E HN -0.147 8.233 8.360 0.332 0.179 0.486 66 L N -2.672 118.571 121.223 0.033 0.000 2.341 66 L HA 0.504 4.869 4.340 -0.194 -0.141 0.267 66 L C -0.721 176.083 176.870 -0.111 0.000 1.009 66 L CA -1.287 53.498 54.840 -0.091 0.000 0.819 66 L CB 3.636 45.655 42.059 -0.066 0.000 1.323 66 L HN -0.829 7.418 8.230 0.137 0.064 0.425 67 T N 2.561 117.004 114.554 -0.184 0.000 2.840 67 T HA 0.585 4.868 4.350 -0.111 0.000 0.287 67 T C -2.622 171.943 174.700 -0.226 0.000 0.991 67 T CA -2.640 59.365 62.100 -0.158 0.000 0.964 67 T CB 1.239 70.044 68.868 -0.104 0.000 0.954 67 T HN 0.554 8.668 8.240 -0.210 0.000 0.438 68 P HA 0.008 4.224 4.420 -0.341 0.000 0.268 68 P C -1.127 176.092 177.300 -0.134 0.000 1.205 68 P CA -0.236 62.713 63.100 -0.252 0.000 0.771 68 P CB 0.653 32.251 31.700 -0.171 0.000 0.858 69 L N 2.604 123.753 121.223 -0.124 0.000 2.360 69 L HA 0.204 4.500 4.340 -0.073 0.000 0.271 69 L C 0.202 177.040 176.870 -0.054 0.000 1.057 69 L CA -0.494 54.297 54.840 -0.082 0.000 0.803 69 L CB 0.923 42.932 42.059 -0.084 0.000 1.207 69 L HN 0.245 8.385 8.230 -0.150 0.000 0.445 70 K N 0.845 121.223 120.400 -0.037 0.000 2.375 70 K HA 0.200 4.508 4.320 -0.019 0.000 0.249 70 K C 0.188 176.777 176.600 -0.018 0.000 0.942 70 K CA -0.668 55.607 56.287 -0.021 0.000 0.806 70 K CB 1.810 34.305 32.500 -0.009 0.000 1.227 70 K HN 0.056 8.283 8.250 -0.039 0.000 0.430 71 G N 1.252 110.045 108.800 -0.012 0.000 2.403 71 G HA2 -0.074 3.876 3.960 -0.016 0.000 0.216 71 G HA3 -0.074 3.881 3.960 -0.007 0.000 0.216 71 G C 0.059 174.958 174.900 -0.001 0.000 1.154 71 G CA 0.194 45.288 45.100 -0.010 0.000 0.784 71 G HN 0.469 8.754 8.290 -0.008 0.000 0.538 72 G N -0.573 108.231 108.800 0.007 0.000 1.732 72 G HA2 -0.092 3.878 3.960 0.017 0.000 0.054 72 G HA3 -0.092 3.883 3.960 0.025 0.000 0.054 72 G C -1.010 173.908 174.900 0.029 0.000 0.951 72 G CA -0.316 44.796 45.100 0.020 0.000 1.146 72 G HN -0.371 7.923 8.290 0.006 0.000 0.353 73 L N -0.254 120.993 121.223 0.040 0.000 4.232 73 L HA -0.287 4.077 4.340 0.040 0.000 0.415 73 L C -0.208 176.689 176.870 0.044 0.000 1.168 73 L CA 0.070 54.931 54.840 0.036 0.000 0.966 73 L CB -0.704 41.365 42.059 0.016 0.000 2.052 73 L HN 0.277 8.534 8.230 0.045 0.000 0.887 74 A N -3.367 119.497 122.820 0.074 0.000 2.343 74 A HA 0.091 4.446 4.320 0.059 0.000 0.223 74 A C 0.255 177.930 177.584 0.151 0.000 1.214 74 A CA 0.362 52.450 52.037 0.086 0.000 0.900 74 A CB 0.209 19.253 19.000 0.074 0.000 0.942 74 A HN -0.157 8.009 8.150 0.085 0.035 0.507 75 Y N -1.508 118.798 120.300 0.009 0.000 2.527 75 Y HA 0.319 4.879 4.550 0.017 0.000 0.247 75 Y C -0.917 174.996 175.900 0.023 0.000 1.138 75 Y CA -0.942 57.167 58.100 0.015 0.000 1.228 75 Y CB 1.068 39.535 38.460 0.011 0.000 1.252 75 Y HN -0.497 7.859 8.280 0.199 0.043 0.531 76 V N 1.909 121.829 119.914 0.010 0.000 2.644 76 V HA 0.123 4.214 4.120 -0.049 0.000 0.295 76 V C -0.824 175.240 176.094 -0.051 0.000 1.053 76 V CA -0.583 61.704 62.300 -0.022 0.000 0.987 76 V CB 1.099 32.941 31.823 0.033 0.000 1.006 76 V HN -0.602 7.567 8.190 0.060 0.057 0.472 77 L N 7.965 129.170 121.223 -0.031 0.000 2.313 77 L HA 0.184 4.497 4.340 -0.044 0.000 0.273 77 L C -1.524 175.297 176.870 -0.083 0.000 1.028 77 L CA -0.631 54.189 54.840 -0.033 0.000 0.871 77 L CB -0.533 41.521 42.059 -0.008 0.000 1.242 77 L HN 0.210 8.442 8.230 0.004 0.000 0.434 78 E N 3.158 123.233 120.200 -0.207 0.000 2.121 78 E HA 0.131 4.234 4.350 -0.411 0.000 0.255 78 E C -1.082 175.198 176.600 -0.533 0.000 0.906 78 E CA -0.285 55.923 56.400 -0.319 0.000 0.745 78 E CB 0.150 29.749 29.700 -0.169 0.000 1.155 78 E HN 0.287 8.509 8.360 -0.229 0.000 0.424 79 H N 3.673 122.592 119.070 -0.252 0.000 2.612 79 H HA 0.118 4.629 4.556 -0.075 0.000 0.193 79 H C -0.990 174.296 175.328 -0.069 0.000 0.875 79 H CA 0.720 56.697 56.048 -0.117 0.000 0.923 79 H CB 1.775 31.496 29.762 -0.068 0.000 1.170 79 H HN 0.230 8.249 8.280 -0.436 0.000 0.459 80 H N 1.459 120.428 119.070 -0.168 0.000 2.716 80 H HA 0.276 4.821 4.556 -0.019 0.000 0.260 80 H C -1.302 173.990 175.328 -0.061 0.000 1.280 80 H CA 0.328 56.330 56.048 -0.077 0.000 1.506 80 H CB -0.789 28.968 29.762 -0.007 0.000 1.514 80 H HN -0.005 8.167 8.280 -0.180 0.000 0.502 81 H N 4.073 123.067 119.070 -0.127 0.000 2.689 81 H HA 0.348 4.777 4.556 -0.212 0.000 0.346 81 H C -0.673 174.570 175.328 -0.141 0.000 1.037 81 H CA -0.469 55.486 56.048 -0.155 0.000 1.234 81 H CB 2.393 32.114 29.762 -0.068 0.000 1.572 81 H HN 0.153 8.397 8.280 -0.060 0.000 0.524 82 H N 1.221 120.213 119.070 -0.131 0.000 2.632 82 H HA 0.202 4.583 4.556 -0.293 0.000 0.258 82 H C -0.848 174.403 175.328 -0.129 0.000 1.278 82 H CA -0.959 54.950 56.048 -0.232 0.000 1.352 82 H CB -0.926 28.681 29.762 -0.258 0.000 1.418 82 H HN 0.418 8.578 8.280 -0.201 0.000 0.513 83 H N 0.842 119.897 119.070 -0.025 0.000 1.452 83 H HA -0.570 3.989 4.556 0.006 0.000 0.090 83 H C -1.399 173.887 175.328 -0.071 0.000 2.193 83 H CA 0.143 56.175 56.048 -0.028 0.000 1.901 83 H CB -0.321 29.447 29.762 0.010 0.000 2.257 83 H HN 0.558 8.841 8.280 0.005 0.000 0.961 84 H N 0.000 119.081 119.070 0.018 0.000 2.539 84 H HA 0.000 4.478 4.556 -0.129 0.000 0.296 84 H CA 0.000 56.004 56.048 -0.073 0.000 1.023 84 H CB 0.000 29.725 29.762 -0.061 0.000 1.292 84 H HN 0.000 8.419 8.280 0.232 0.000 0.496