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 2ro0_1_A DATA FIRST_RESID -2 DATA SEQUENCE GSHMSHDGKE EPGIAKKINS VDDIIIKCQC WVQKNDEERL AEILSINTRK DATA SEQUENCE APPKFYVHYV NYNKRLDEWI TTDRINLDKE VLYPKLKATD ED 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.931 3.960 -0.049 0.000 0.244 -2 G C 0.000 174.790 174.900 -0.183 0.000 0.946 -2 G CA 0.000 45.034 45.100 -0.110 0.000 0.502 -1 S N 1.471 116.934 115.700 -0.395 0.000 2.546 -1 S HA 0.312 4.666 4.470 -0.193 0.000 0.274 -1 S C -1.287 172.910 174.600 -0.672 0.000 1.121 -1 S CA -0.075 57.913 58.200 -0.352 0.000 0.887 -1 S CB 1.923 65.013 63.200 -0.183 0.000 1.094 -1 S HN 0.099 8.117 8.310 -0.487 0.000 0.474 0 H N 1.789 120.834 119.070 -0.041 0.000 2.942 0 H HA 0.189 4.718 4.556 -0.045 0.000 0.316 0 H C -1.051 174.224 175.328 -0.089 0.000 1.323 0 H CA -0.383 55.631 56.048 -0.057 0.000 1.144 0 H CB 1.756 31.482 29.762 -0.059 0.000 1.866 0 H HN 0.307 8.558 8.280 -0.049 0.000 0.545 1 M N 2.426 122.037 119.600 0.018 0.000 2.513 1 M HA -0.131 4.288 4.480 -0.101 0.000 0.341 1 M C -0.269 175.846 176.300 -0.309 0.000 1.689 1 M CA 0.579 55.778 55.300 -0.169 0.000 1.202 1 M CB -0.464 31.987 32.600 -0.249 0.000 1.996 1 M HN 0.147 8.484 8.290 0.078 0.000 0.458 2 S N 5.244 120.832 115.700 -0.186 0.000 2.543 2 S HA 0.201 4.583 4.470 -0.146 0.000 0.299 2 S C -0.822 173.746 174.600 -0.053 0.000 1.125 2 S CA -0.158 57.968 58.200 -0.123 0.000 1.098 2 S CB -0.183 62.998 63.200 -0.031 0.000 1.063 2 S HN 0.372 8.621 8.310 -0.101 0.000 0.493 3 H N 5.226 124.308 119.070 0.019 0.000 2.509 3 H HA 0.123 4.687 4.556 0.013 0.000 0.360 3 H C -0.207 175.127 175.328 0.011 0.000 1.398 3 H CA -0.318 55.738 56.048 0.013 0.000 1.429 3 H CB 1.793 31.561 29.762 0.011 0.000 1.611 3 H HN 0.151 8.273 8.280 -0.263 0.000 0.606 4 D N -1.212 119.281 120.400 0.156 0.000 3.105 4 D HA 0.009 4.691 4.640 0.069 0.000 0.291 4 D C 1.479 177.816 176.300 0.061 0.000 1.218 4 D CA 0.530 54.577 54.000 0.079 0.000 1.029 4 D CB 1.670 42.501 40.800 0.052 0.000 1.207 4 D HN 0.203 8.669 8.370 0.160 0.000 0.437 5 G N 1.771 110.596 108.800 0.043 0.000 2.675 5 G HA2 -0.329 3.635 3.960 0.007 0.000 0.312 5 G HA3 -0.329 3.651 3.960 0.033 0.000 0.312 5 G C -0.306 174.605 174.900 0.018 0.000 1.186 5 G CA 0.580 45.695 45.100 0.024 0.000 0.965 5 G HN -0.048 8.263 8.290 0.035 0.000 0.548 6 K N 1.947 122.358 120.400 0.019 0.000 2.895 6 K HA 0.231 4.559 4.320 0.013 0.000 0.191 6 K C -1.053 175.557 176.600 0.016 0.000 1.117 6 K CA -0.255 56.041 56.287 0.015 0.000 0.988 6 K CB -0.386 32.120 32.500 0.010 0.000 1.181 6 K HN 0.058 8.323 8.250 0.024 0.000 0.598 7 E N 0.300 120.511 120.200 0.019 0.000 2.250 7 E HA 0.228 4.588 4.350 0.017 0.000 0.265 7 E C -0.909 175.700 176.600 0.015 0.000 1.033 7 E CA -0.695 55.716 56.400 0.018 0.000 0.888 7 E CB 1.300 31.013 29.700 0.022 0.000 1.151 7 E HN -0.157 8.215 8.360 0.020 0.000 0.412 8 E N 0.464 120.673 120.200 0.015 0.000 2.232 8 E HA 0.395 4.752 4.350 0.012 0.000 0.264 8 E C -1.691 174.918 176.600 0.015 0.000 0.973 8 E CA -2.506 53.901 56.400 0.013 0.000 0.849 8 E CB -0.078 29.628 29.700 0.010 0.000 1.198 8 E HN 0.174 8.543 8.360 0.015 0.000 0.407 9 P HA -0.039 4.393 4.420 0.020 0.000 0.282 9 P C -0.704 176.608 177.300 0.020 0.000 1.286 9 P CA -0.393 62.718 63.100 0.018 0.000 0.777 9 P CB 0.637 32.346 31.700 0.015 0.000 1.184 10 G N -2.473 106.343 108.800 0.027 0.000 3.439 10 G HA2 -0.301 3.679 3.960 0.034 0.000 0.686 10 G HA3 -0.301 3.672 3.960 0.023 0.000 0.686 10 G C -1.693 173.235 174.900 0.046 0.000 1.075 10 G CA -0.446 44.673 45.100 0.032 0.000 0.926 10 G HN -0.021 8.286 8.290 0.030 0.000 0.485 11 I N 2.963 123.577 120.570 0.074 0.000 2.378 11 I HA 0.201 4.409 4.170 0.063 0.000 0.291 11 I C -1.772 174.418 176.117 0.122 0.000 0.992 11 I CA -0.783 60.571 61.300 0.089 0.000 1.154 11 I CB 1.594 39.651 38.000 0.096 0.000 1.315 11 I HN -0.295 7.967 8.210 0.087 0.000 0.448 12 A N 8.008 130.884 122.820 0.093 0.000 2.256 12 A HA 0.773 5.357 4.320 0.118 -0.193 0.317 12 A C -1.153 176.494 177.584 0.105 0.000 1.318 12 A CA -1.186 50.911 52.037 0.100 0.000 0.894 12 A CB 0.975 20.016 19.000 0.068 0.000 1.165 12 A HN 0.478 8.669 8.150 0.069 0.000 0.525 13 K N 3.766 124.259 120.400 0.156 0.000 2.464 13 K HA 0.403 4.770 4.320 0.078 0.000 0.253 13 K C -1.199 175.485 176.600 0.140 0.000 0.933 13 K CA -1.144 55.218 56.287 0.125 0.000 0.801 13 K CB 3.319 35.875 32.500 0.094 0.000 1.271 13 K HN 0.602 8.980 8.250 0.213 0.000 0.430 14 K N 4.552 125.004 120.400 0.086 0.000 2.253 14 K HA 0.082 4.454 4.320 0.087 0.000 0.277 14 K C -0.542 176.099 176.600 0.068 0.000 1.053 14 K CA -0.574 55.757 56.287 0.073 0.000 0.892 14 K CB 0.309 32.834 32.500 0.042 0.000 1.102 14 K HN 0.317 8.604 8.250 0.061 0.000 0.469 15 I N 0.506 121.125 120.570 0.082 0.000 3.205 15 I HA 0.293 4.493 4.170 0.049 0.000 0.310 15 I C -2.161 173.980 176.117 0.040 0.000 1.089 15 I CA -1.874 59.466 61.300 0.066 0.000 1.023 15 I CB 2.205 40.267 38.000 0.104 0.000 1.269 15 I HN 0.190 8.457 8.210 0.094 0.000 0.512 16 N N -0.257 118.461 118.700 0.031 0.000 2.167 16 N HA 0.254 5.003 4.740 0.016 0.000 0.234 16 N C -1.457 174.064 175.510 0.018 0.000 1.312 16 N CA 0.072 53.134 53.050 0.020 0.000 0.861 16 N CB 1.903 40.400 38.487 0.016 0.000 1.217 16 N HN 0.220 8.620 8.380 0.033 0.000 0.504 17 S N -0.017 115.696 115.700 0.021 0.000 2.619 17 S HA 0.243 4.724 4.470 0.019 0.000 0.280 17 S C 0.174 174.778 174.600 0.007 0.000 1.150 17 S CA -0.550 57.663 58.200 0.022 0.000 0.978 17 S CB 2.686 65.908 63.200 0.035 0.000 1.041 17 S HN -0.504 7.824 8.310 0.029 0.000 0.485 18 V N 1.566 121.466 119.914 -0.023 0.000 2.970 18 V HA -0.277 3.726 4.120 -0.195 0.000 0.260 18 V C -0.318 175.772 176.094 -0.007 0.000 1.100 18 V CA 1.739 63.959 62.300 -0.134 0.000 1.122 18 V CB -0.037 31.628 31.823 -0.263 0.000 0.721 18 V HN 0.444 8.633 8.190 -0.002 0.000 0.483 19 D N -0.893 119.567 120.400 0.099 0.000 2.144 19 D HA -0.220 4.569 4.640 0.249 0.000 0.199 19 D C 0.718 177.101 176.300 0.139 0.000 0.984 19 D CA 2.346 56.441 54.000 0.158 0.000 0.834 19 D CB 0.002 40.871 40.800 0.115 0.000 0.955 19 D HN 0.006 8.369 8.370 0.077 0.053 0.465 20 D N 1.346 121.808 120.400 0.103 0.000 2.934 20 D HA 0.076 4.784 4.640 0.112 0.000 0.237 20 D C -1.717 174.696 176.300 0.188 0.000 1.158 20 D CA 0.586 54.659 54.000 0.122 0.000 0.971 20 D CB -1.261 39.592 40.800 0.089 0.000 1.123 20 D HN -0.500 7.906 8.370 0.080 0.012 0.467 21 I N -2.657 118.012 120.570 0.165 0.000 2.608 21 I HA 0.101 4.357 4.170 0.143 0.000 0.295 21 I C -1.516 174.703 176.117 0.171 0.000 1.049 21 I CA -0.889 60.490 61.300 0.133 0.000 1.063 21 I CB 2.917 40.910 38.000 -0.012 0.000 1.248 21 I HN -0.456 7.772 8.210 0.176 0.088 0.424 22 I N -0.195 120.452 120.570 0.129 0.000 3.445 22 I HA 0.464 4.716 4.170 0.136 0.000 0.303 22 I C -0.092 176.064 176.117 0.066 0.000 1.129 22 I CA -2.087 59.283 61.300 0.117 0.000 0.989 22 I CB 2.049 40.126 38.000 0.128 0.000 1.314 22 I HN -0.244 8.011 8.210 0.076 0.000 0.488 23 I N 0.084 120.690 120.570 0.060 0.000 2.546 23 I HA -0.246 3.944 4.170 0.033 0.000 0.255 23 I C 0.653 176.770 176.117 -0.001 0.000 1.163 23 I CA 2.523 63.843 61.300 0.033 0.000 1.457 23 I CB -0.450 37.573 38.000 0.039 0.000 1.092 23 I HN 0.256 8.509 8.210 0.071 0.000 0.434 24 K N -3.329 117.074 120.400 0.005 0.000 2.404 24 K HA -0.027 4.277 4.320 -0.027 0.000 0.194 24 K C -0.736 175.816 176.600 -0.079 0.000 1.023 24 K CA -0.474 55.802 56.287 -0.017 0.000 1.094 24 K CB -0.975 31.538 32.500 0.021 0.000 0.841 24 K HN -0.180 8.059 8.250 0.033 0.031 0.523 25 C N 1.466 120.690 119.300 -0.126 0.000 2.452 25 C HA 0.371 4.744 4.460 -0.454 -0.185 0.379 25 C C -1.337 173.479 174.990 -0.290 0.000 1.275 25 C CA -1.559 57.267 59.018 -0.320 0.000 2.056 25 C CB 1.710 29.241 27.740 -0.349 0.000 2.506 25 C HN -0.598 7.390 8.230 -0.068 0.201 0.560 26 Q N 6.995 126.586 119.800 -0.349 0.000 2.340 26 Q HA 0.625 4.795 4.340 -0.283 0.000 0.268 26 Q C -0.938 174.884 176.000 -0.296 0.000 1.031 26 Q CA -0.910 54.713 55.803 -0.300 0.000 0.804 26 Q CB 3.205 31.778 28.738 -0.275 0.000 1.286 26 Q HN 0.501 8.504 8.270 -0.446 0.000 0.448 27 C N -1.036 118.092 119.300 -0.286 0.000 3.318 27 C HA 0.512 4.905 4.460 -0.111 0.000 0.329 27 C C -1.972 172.871 174.990 -0.245 0.000 1.449 27 C CA -2.934 55.971 59.018 -0.187 0.000 1.397 27 C CB 3.823 31.485 27.740 -0.131 0.000 1.810 27 C HN 0.724 8.769 8.230 -0.310 0.000 0.449 28 W N -1.503 119.729 121.300 -0.114 0.000 2.438 28 W HA 0.274 5.020 4.660 -0.092 -0.141 0.324 28 W C -0.711 175.761 176.519 -0.079 0.000 1.119 28 W CA -0.505 56.789 57.345 -0.086 0.000 1.221 28 W CB 1.730 31.157 29.460 -0.055 0.000 1.253 28 W HN 0.437 8.769 8.180 0.252 0.000 0.555 29 V N 0.654 120.661 119.914 0.155 0.000 2.604 29 V HA 0.503 4.902 4.120 0.079 -0.231 0.305 29 V C -1.341 174.867 176.094 0.191 0.000 1.043 29 V CA -1.912 60.448 62.300 0.100 0.000 0.888 29 V CB 3.482 35.279 31.823 -0.043 0.000 0.995 29 V HN 0.961 9.245 8.190 0.157 0.000 0.429 30 Q N 7.532 127.420 119.800 0.147 0.000 2.307 30 Q HA 0.351 4.991 4.340 0.157 -0.206 0.259 30 Q C -1.571 174.521 176.000 0.154 0.000 0.998 30 Q CA 0.042 55.929 55.803 0.141 0.000 0.923 30 Q CB 0.763 29.556 28.738 0.092 0.000 1.196 30 Q HN 0.144 8.543 8.270 0.111 -0.063 0.416 31 K N 6.003 126.503 120.400 0.167 0.000 2.501 31 K HA 0.237 4.632 4.320 0.126 0.000 0.252 31 K C -0.890 175.764 176.600 0.090 0.000 0.934 31 K CA -1.190 55.184 56.287 0.144 0.000 0.797 31 K CB 2.660 35.280 32.500 0.200 0.000 1.270 31 K HN 0.757 9.000 8.250 0.171 0.110 0.431 32 N N 5.387 124.121 118.700 0.056 0.000 2.714 32 N HA -0.376 4.380 4.740 0.027 0.000 0.253 32 N C -1.119 174.416 175.510 0.041 0.000 1.024 32 N CA 0.740 53.811 53.050 0.036 0.000 0.726 32 N CB -0.898 37.600 38.487 0.020 0.000 0.908 32 N HN 0.667 9.081 8.380 0.056 0.000 0.542 33 D N -4.592 115.834 120.400 0.044 0.000 2.882 33 D HA -0.344 4.318 4.640 0.037 0.000 0.229 33 D C -1.498 174.827 176.300 0.041 0.000 1.167 33 D CA 1.317 55.339 54.000 0.037 0.000 0.759 33 D CB -0.350 40.465 40.800 0.025 0.000 1.088 33 D HN 0.394 8.792 8.370 0.047 0.000 0.425 34 E N -3.856 116.381 120.200 0.063 0.000 2.459 34 E HA 0.250 4.630 4.350 0.048 0.000 0.275 34 E C -2.190 174.481 176.600 0.118 0.000 0.987 34 E CA -1.481 54.963 56.400 0.074 0.000 0.828 34 E CB 4.661 34.410 29.700 0.081 0.000 1.428 34 E HN -0.588 7.660 8.360 0.075 0.157 0.457 35 E N -0.039 120.247 120.200 0.143 0.000 2.199 35 E HA 0.520 5.188 4.350 0.267 -0.158 0.265 35 E C -1.009 175.896 176.600 0.508 0.000 0.882 35 E CA -0.713 55.843 56.400 0.260 0.000 0.759 35 E CB 2.113 31.859 29.700 0.077 0.000 1.148 35 E HN 0.204 8.629 8.360 0.109 0.000 0.412 36 R N 3.924 124.749 120.500 0.541 0.000 2.621 36 R HA 0.382 4.959 4.340 0.395 0.000 0.292 36 R C -1.738 174.480 176.300 -0.136 0.000 0.969 36 R CA -1.813 54.486 56.100 0.331 0.000 0.887 36 R CB 3.386 33.886 30.300 0.333 0.000 1.180 36 R HN 0.581 9.125 8.270 0.456 0.000 0.450 37 L N 4.497 125.154 121.223 -0.945 0.000 2.485 37 L HA 0.019 3.447 4.340 -1.694 -0.104 0.279 37 L C -1.633 174.833 176.870 -0.674 0.000 1.124 37 L CA 0.453 54.491 54.840 -1.336 0.000 0.888 37 L CB 0.761 41.940 42.059 -1.467 0.000 1.217 37 L HN 0.630 8.361 8.230 -0.832 0.000 0.464 38 A N 6.842 129.315 122.820 -0.579 0.000 2.317 38 A HA 0.486 4.594 4.320 -0.552 -0.119 0.327 38 A C -2.427 174.894 177.584 -0.439 0.000 1.178 38 A CA -2.124 49.592 52.037 -0.535 0.000 0.817 38 A CB 2.987 21.613 19.000 -0.623 0.000 1.189 38 A HN 0.770 8.579 8.150 -0.569 0.000 0.489 39 E N 3.311 123.275 120.200 -0.394 0.000 2.175 39 E HA 0.279 4.460 4.350 -0.282 0.000 0.278 39 E C -0.556 175.913 176.600 -0.219 0.000 0.969 39 E CA -2.262 53.970 56.400 -0.280 0.000 0.796 39 E CB 2.340 31.905 29.700 -0.225 0.000 1.104 39 E HN 0.204 8.199 8.360 -0.448 0.097 0.395 40 I N 4.922 125.384 120.570 -0.180 0.000 2.752 40 I HA -0.266 3.970 4.170 -0.140 -0.150 0.287 40 I C -0.681 175.393 176.117 -0.071 0.000 1.188 40 I CA 0.911 62.140 61.300 -0.118 0.000 1.427 40 I CB -0.794 37.165 38.000 -0.069 0.000 1.365 40 I HN 0.480 8.574 8.210 -0.194 0.000 0.585 41 L N 4.757 125.950 121.223 -0.049 0.000 2.624 41 L HA 0.190 4.533 4.340 0.004 0.000 0.222 41 L C 0.169 177.073 176.870 0.056 0.000 1.046 41 L CA 0.364 55.210 54.840 0.011 0.000 0.872 41 L CB 1.979 44.061 42.059 0.040 0.000 1.190 41 L HN 0.763 8.954 8.230 -0.065 0.000 0.487 42 S N -3.338 112.400 115.700 0.063 0.000 2.636 42 S HA 0.252 4.771 4.470 0.083 0.000 0.268 42 S C -2.235 172.443 174.600 0.130 0.000 1.159 42 S CA -0.303 57.942 58.200 0.074 0.000 0.815 42 S CB 2.653 65.875 63.200 0.037 0.000 1.130 42 S HN -0.788 7.554 8.310 0.055 0.000 0.471 43 I N -0.695 119.958 120.570 0.139 0.000 2.608 43 I HA 0.109 4.301 4.170 0.036 0.000 0.295 43 I C -1.630 174.512 176.117 0.041 0.000 1.049 43 I CA -0.789 60.547 61.300 0.059 0.000 1.063 43 I CB 2.642 40.672 38.000 0.049 0.000 1.248 43 I HN 0.122 8.405 8.210 0.122 0.000 0.424 44 N N 6.361 125.002 118.700 -0.097 0.000 2.617 44 N HA 0.327 5.035 4.740 -0.052 0.000 0.263 44 N C -1.408 173.970 175.510 -0.221 0.000 1.074 44 N CA -0.659 52.340 53.050 -0.085 0.000 0.841 44 N CB 2.195 40.660 38.487 -0.038 0.000 1.221 44 N HN 0.613 8.777 8.380 -0.360 0.000 0.529 45 T N 0.740 115.193 114.554 -0.169 0.000 3.540 45 T HA 0.327 4.573 4.350 -0.173 0.000 0.269 45 T C 0.078 174.724 174.700 -0.090 0.000 1.481 45 T CA -0.721 61.297 62.100 -0.138 0.000 1.224 45 T CB -0.743 68.073 68.868 -0.088 0.000 1.192 45 T HN 0.419 8.587 8.240 -0.121 0.000 0.756 46 R N 0.836 121.276 120.500 -0.100 0.000 2.508 46 R HA 0.165 4.466 4.340 -0.065 0.000 0.300 46 R C -0.589 175.672 176.300 -0.066 0.000 0.970 46 R CA -0.434 55.617 56.100 -0.082 0.000 1.102 46 R CB 1.243 31.479 30.300 -0.107 0.000 1.246 46 R HN -0.127 8.014 8.270 -0.123 0.055 0.539 47 K N -1.420 118.947 120.400 -0.055 0.000 2.430 47 K HA 0.225 4.528 4.320 -0.028 0.000 0.268 47 K C -2.041 174.556 176.600 -0.005 0.000 1.043 47 K CA -1.005 55.265 56.287 -0.029 0.000 0.899 47 K CB 3.392 35.876 32.500 -0.027 0.000 1.472 47 K HN -0.591 7.560 8.250 -0.064 0.061 0.451 48 A N 1.448 124.274 122.820 0.010 0.000 2.499 48 A HA 0.371 4.713 4.320 0.036 0.000 0.280 48 A C -2.333 175.273 177.584 0.037 0.000 1.135 48 A CA -1.218 50.835 52.037 0.027 0.000 0.744 48 A CB -0.002 19.010 19.000 0.020 0.000 1.213 48 A HN 0.096 8.250 8.150 0.006 0.000 0.434 49 P HA 0.299 4.764 4.420 0.076 0.000 0.273 49 P C -2.406 174.940 177.300 0.078 0.000 1.250 49 P CA -1.209 61.940 63.100 0.082 0.000 0.793 49 P CB -0.472 31.296 31.700 0.113 0.000 1.011 50 P HA -0.016 4.462 4.420 -0.042 -0.083 0.282 50 P C -1.795 175.516 177.300 0.018 0.000 1.286 50 P CA -0.385 62.708 63.100 -0.011 0.000 0.777 50 P CB 1.467 33.107 31.700 -0.101 0.000 1.184 51 K N -3.915 116.398 120.400 -0.145 0.000 2.340 51 K HA 0.512 4.987 4.320 0.259 0.000 0.244 51 K C -0.990 175.496 176.600 -0.190 0.000 0.973 51 K CA -1.103 55.211 56.287 0.044 0.000 0.828 51 K CB 4.743 37.321 32.500 0.131 0.000 1.226 51 K HN 0.475 8.576 8.250 -0.247 0.000 0.437 52 F N -2.714 117.422 119.950 0.310 0.000 2.588 52 F HA 0.211 4.906 4.527 0.281 0.000 0.310 52 F C -1.941 173.957 175.800 0.162 0.000 1.082 52 F CA -1.119 57.023 58.000 0.236 0.000 0.929 52 F CB 4.410 43.469 39.000 0.098 0.000 1.254 52 F HN 0.678 9.313 8.300 0.558 0.000 0.455 53 Y N 2.945 123.157 120.300 -0.146 0.000 2.367 53 Y HA 0.430 4.731 4.550 -0.717 -0.180 0.342 53 Y C -1.356 174.355 175.900 -0.315 0.000 0.979 53 Y CA -1.796 55.927 58.100 -0.628 0.000 1.161 53 Y CB 1.149 38.862 38.460 -1.245 0.000 1.155 53 Y HN 0.354 8.732 8.280 0.164 0.000 0.503 54 V N 1.365 120.951 119.914 -0.546 0.000 2.881 54 V HA 0.599 4.632 4.120 -0.360 -0.128 0.316 54 V C -2.166 173.579 176.094 -0.581 0.000 1.070 54 V CA -2.732 59.282 62.300 -0.476 0.000 0.976 54 V CB 3.217 34.800 31.823 -0.400 0.000 1.038 54 V HN 0.883 8.733 8.190 -0.566 0.000 0.446 55 H N 2.860 121.603 119.070 -0.544 0.000 2.924 55 H HA 0.450 4.764 4.556 -0.402 0.000 0.333 55 H C -1.579 173.559 175.328 -0.318 0.000 0.979 55 H CA -1.743 54.059 56.048 -0.412 0.000 1.326 55 H CB 3.205 32.783 29.762 -0.308 0.000 1.600 55 H HN 0.180 8.238 8.280 -0.370 0.000 0.520 56 Y N 7.672 127.802 120.300 -0.284 0.000 2.754 56 Y HA -0.255 4.102 4.550 -0.322 0.000 0.349 56 Y C 1.013 176.534 175.900 -0.632 0.000 1.179 56 Y CA 1.110 59.019 58.100 -0.319 0.000 1.538 56 Y CB -1.457 37.048 38.460 0.074 0.000 1.200 56 Y HN 0.727 9.062 8.280 0.092 0.000 0.522 57 V N 4.477 124.072 119.914 -0.532 0.000 2.594 57 V HA -0.383 3.372 4.120 -0.609 0.000 0.253 57 V C 0.779 176.704 176.094 -0.281 0.000 1.069 57 V CA 2.568 64.590 62.300 -0.462 0.000 1.082 57 V CB -1.039 30.570 31.823 -0.356 0.000 0.680 57 V HN -0.238 7.665 8.190 -0.477 0.000 0.469 58 N N -2.735 115.786 118.700 -0.298 0.000 2.409 58 N HA -0.123 4.451 4.740 -0.276 0.000 0.179 58 N C -0.381 174.888 175.510 -0.401 0.000 1.032 58 N CA 1.764 54.584 53.050 -0.382 0.000 0.898 58 N CB 0.614 38.775 38.487 -0.545 0.000 0.971 58 N HN 0.144 8.321 8.380 -0.287 0.030 0.441 59 Y N -0.826 119.461 120.300 -0.021 0.000 2.699 59 Y HA 0.139 4.687 4.550 -0.003 0.000 0.326 59 Y C -0.974 174.989 175.900 0.104 0.000 1.141 59 Y CA -1.270 56.840 58.100 0.017 0.000 1.246 59 Y CB 1.776 40.230 38.460 -0.010 0.000 1.426 59 Y HN -0.530 7.543 8.280 -0.079 0.159 0.559 60 N N -0.528 118.362 118.700 0.317 0.000 2.379 60 N HA -0.028 4.847 4.740 0.225 0.000 0.260 60 N C 1.136 176.817 175.510 0.285 0.000 1.254 60 N CA 0.192 53.385 53.050 0.238 0.000 0.958 60 N CB 0.979 39.541 38.487 0.125 0.000 1.208 60 N HN 0.040 8.607 8.380 0.311 0.000 0.532 61 K N 0.337 120.777 120.400 0.065 0.000 2.442 61 K HA -0.223 3.701 4.320 -0.661 0.000 0.198 61 K C 0.946 177.509 176.600 -0.063 0.000 1.042 61 K CA 2.268 58.417 56.287 -0.230 0.000 0.958 61 K CB -0.105 32.230 32.500 -0.275 0.000 0.766 61 K HN 0.501 8.779 8.250 0.046 0.000 0.474 62 R N -3.908 116.607 120.500 0.026 0.000 2.313 62 R HA -0.101 4.259 4.340 0.032 0.000 0.199 62 R C 0.163 176.496 176.300 0.055 0.000 0.958 62 R CA 1.529 57.651 56.100 0.036 0.000 1.047 62 R CB -0.813 29.502 30.300 0.026 0.000 0.955 62 R HN -0.014 8.219 8.270 0.049 0.067 0.481 63 L N -1.192 120.097 121.223 0.110 0.000 2.463 63 L HA 0.121 4.486 4.340 0.042 0.000 0.219 63 L C -0.828 176.186 176.870 0.238 0.000 1.088 63 L CA -0.154 54.770 54.840 0.140 0.000 0.849 63 L CB 0.396 42.548 42.059 0.157 0.000 1.012 63 L HN -0.478 7.654 8.230 0.151 0.188 0.468 64 D N -3.118 117.374 120.400 0.154 0.000 2.370 64 D HA -0.187 4.482 4.640 -0.097 -0.087 0.235 64 D C -0.810 175.401 176.300 -0.149 0.000 1.228 64 D CA 0.590 54.520 54.000 -0.116 0.000 0.884 64 D CB 0.475 41.027 40.800 -0.413 0.000 1.201 64 D HN -0.868 7.588 8.370 0.144 0.000 0.456 65 E N -5.062 114.899 120.200 -0.398 0.000 2.388 65 E HA 0.139 4.674 4.350 0.308 0.000 0.269 65 E C -2.283 174.291 176.600 -0.044 0.000 1.172 65 E CA -1.091 55.309 56.400 -0.001 0.000 0.887 65 E CB 1.478 31.275 29.700 0.162 0.000 1.544 65 E HN 0.114 8.046 8.360 -0.714 0.000 0.451 66 W N -1.050 120.437 121.300 0.312 0.000 2.283 66 W HA 0.566 5.646 4.660 0.381 -0.192 0.317 66 W C 0.153 176.775 176.519 0.171 0.000 1.042 66 W CA -0.809 56.711 57.345 0.292 0.000 1.348 66 W CB 0.242 29.836 29.460 0.223 0.000 1.216 66 W HN 0.168 8.723 8.180 0.626 0.000 0.404 67 I N -2.293 118.458 120.570 0.301 0.000 2.918 67 I HA 0.556 4.854 4.170 0.213 0.000 0.316 67 I C -1.495 174.791 176.117 0.282 0.000 1.001 67 I CA -2.284 59.151 61.300 0.225 0.000 1.142 67 I CB 2.260 40.328 38.000 0.113 0.000 1.356 67 I HN 0.314 8.670 8.210 0.242 0.000 0.524 68 T N -2.442 112.242 114.554 0.217 0.000 2.937 68 T HA 0.474 5.024 4.350 0.333 0.000 0.283 68 T C 1.843 176.650 174.700 0.178 0.000 1.012 68 T CA -2.430 59.811 62.100 0.235 0.000 0.997 68 T CB 2.373 71.342 68.868 0.167 0.000 1.136 68 T HN -0.150 8.191 8.240 0.168 0.000 0.551 69 T N 0.778 115.440 114.554 0.180 0.000 2.720 69 T HA -0.405 3.951 4.350 0.010 0.000 0.268 69 T C 1.464 176.196 174.700 0.053 0.000 1.037 69 T CA 4.342 66.493 62.100 0.085 0.000 1.144 69 T CB -0.675 68.255 68.868 0.103 0.000 0.864 69 T HN 0.701 9.079 8.240 0.228 0.000 0.444 70 D N -0.469 119.974 120.400 0.070 0.000 2.350 70 D HA -0.157 4.509 4.640 0.044 0.000 0.216 70 D C 0.563 176.896 176.300 0.055 0.000 0.968 70 D CA 2.186 56.220 54.000 0.056 0.000 0.894 70 D CB -0.914 39.921 40.800 0.058 0.000 0.909 70 D HN 0.334 8.749 8.370 0.090 0.008 0.520 71 R N -3.866 116.672 120.500 0.064 0.000 2.334 71 R HA 0.047 4.426 4.340 0.066 0.000 0.216 71 R C -0.730 175.595 176.300 0.042 0.000 0.905 71 R CA -0.368 55.771 56.100 0.065 0.000 1.064 71 R CB 0.943 31.295 30.300 0.087 0.000 1.046 71 R HN -0.260 7.843 8.270 0.076 0.212 0.508 72 I N -0.361 120.219 120.570 0.016 0.000 2.428 72 I HA -0.000 4.161 4.170 -0.015 0.000 0.296 72 I C -0.930 175.193 176.117 0.009 0.000 0.985 72 I CA -0.459 60.831 61.300 -0.016 0.000 1.260 72 I CB 1.725 39.671 38.000 -0.090 0.000 1.389 72 I HN -0.375 7.653 8.210 0.020 0.195 0.484 73 N N 5.828 124.549 118.700 0.035 0.000 2.462 73 N HA 0.206 4.965 4.740 0.031 0.000 0.242 73 N C -0.368 175.163 175.510 0.036 0.000 1.010 73 N CA -0.526 52.554 53.050 0.049 0.000 0.939 73 N CB -0.037 38.511 38.487 0.102 0.000 1.127 73 N HN 0.349 8.754 8.380 0.042 0.000 0.509 74 L N 2.235 123.465 121.223 0.012 0.000 2.688 74 L HA 0.036 4.385 4.340 0.014 0.000 0.234 74 L C -0.307 176.566 176.870 0.006 0.000 1.192 74 L CA 0.236 55.082 54.840 0.009 0.000 0.984 74 L CB -0.281 41.779 42.059 0.001 0.000 1.232 74 L HN 0.199 8.434 8.230 0.008 0.000 0.465 75 D N -1.711 118.686 120.400 -0.005 0.000 2.355 75 D HA -0.003 4.626 4.640 -0.019 0.000 0.206 75 D C -0.493 175.779 176.300 -0.047 0.000 1.010 75 D CA 0.444 54.426 54.000 -0.029 0.000 0.875 75 D CB 0.883 41.654 40.800 -0.048 0.000 0.966 75 D HN 0.212 8.479 8.370 -0.000 0.103 0.512 76 K N -0.735 119.642 120.400 -0.039 0.000 2.130 76 K HA 0.201 4.461 4.320 -0.101 0.000 0.268 76 K C -0.567 176.073 176.600 0.067 0.000 0.983 76 K CA -1.207 55.050 56.287 -0.051 0.000 0.893 76 K CB 1.030 33.406 32.500 -0.206 0.000 1.066 76 K HN -0.811 7.436 8.250 -0.005 0.000 0.450 77 E N 1.382 121.622 120.200 0.067 0.000 2.467 77 E HA -0.304 4.091 4.350 0.075 0.000 0.264 77 E C -0.831 175.840 176.600 0.118 0.000 1.020 77 E CA 0.997 57.451 56.400 0.090 0.000 0.945 77 E CB 0.249 29.997 29.700 0.080 0.000 0.942 77 E HN 0.177 8.554 8.360 0.027 0.000 0.449 78 V N 1.716 121.684 119.914 0.091 0.000 2.532 78 V HA 0.096 4.308 4.120 -0.030 -0.109 0.295 78 V C -1.036 175.039 176.094 -0.033 0.000 1.041 78 V CA -0.942 61.356 62.300 -0.002 0.000 0.926 78 V CB 1.911 33.721 31.823 -0.021 0.000 0.992 78 V HN 0.663 8.803 8.190 0.115 0.120 0.457 79 L N 4.797 125.907 121.223 -0.188 0.000 2.282 79 L HA 0.652 5.183 4.340 0.003 -0.189 0.288 79 L C -1.102 175.584 176.870 -0.305 0.000 1.033 79 L CA -1.367 53.391 54.840 -0.137 0.000 0.807 79 L CB 0.758 42.748 42.059 -0.115 0.000 1.209 79 L HN 0.167 8.248 8.230 -0.247 0.000 0.423 80 Y N 3.865 124.158 120.300 -0.011 0.000 2.562 80 Y HA 0.433 4.975 4.550 -0.014 0.000 0.343 80 Y C -2.038 173.857 175.900 -0.008 0.000 1.025 80 Y CA -2.444 55.651 58.100 -0.010 0.000 1.082 80 Y CB 2.488 40.946 38.460 -0.003 0.000 1.264 80 Y HN 0.648 9.038 8.280 0.183 0.000 0.478 81 P HA 0.055 4.507 4.420 0.054 0.000 0.272 81 P C -2.012 175.337 177.300 0.081 0.000 1.240 81 P CA -0.270 62.882 63.100 0.087 0.000 0.791 81 P CB 1.320 33.063 31.700 0.072 0.000 0.978 82 K N 0.301 120.731 120.400 0.050 0.000 2.123 82 K HA 0.250 4.595 4.320 0.041 0.000 0.259 82 K C -0.710 175.907 176.600 0.029 0.000 0.960 82 K CA -0.597 55.712 56.287 0.038 0.000 0.872 82 K CB 1.274 33.792 32.500 0.029 0.000 1.079 82 K HN 0.028 8.302 8.250 0.040 0.000 0.440 83 L N 2.192 123.429 121.223 0.023 0.000 2.385 83 L HA 0.265 4.616 4.340 0.018 0.000 0.273 83 L C -0.911 175.967 176.870 0.013 0.000 0.990 83 L CA -0.571 54.280 54.840 0.018 0.000 0.821 83 L CB 1.431 43.499 42.059 0.015 0.000 1.279 83 L HN 0.127 8.370 8.230 0.021 0.000 0.412 84 K N 3.015 123.423 120.400 0.012 0.000 2.501 84 K HA 0.149 4.475 4.320 0.010 0.000 0.252 84 K C -1.048 175.557 176.600 0.009 0.000 0.934 84 K CA -0.453 55.841 56.287 0.011 0.000 0.797 84 K CB 2.585 35.091 32.500 0.011 0.000 1.270 84 K HN 0.191 8.449 8.250 0.013 0.000 0.431 85 A N 4.734 127.559 122.820 0.008 0.000 2.476 85 A HA 0.020 4.345 4.320 0.007 0.000 0.275 85 A C -0.347 177.241 177.584 0.007 0.000 1.133 85 A CA 0.735 52.776 52.037 0.007 0.000 0.797 85 A CB 0.012 19.015 19.000 0.006 0.000 1.081 85 A HN 0.165 8.320 8.150 0.008 0.000 0.510 86 T N 3.553 118.111 114.554 0.007 0.000 2.949 86 T HA 0.173 4.526 4.350 0.006 0.000 0.300 86 T C -0.972 173.731 174.700 0.006 0.000 0.988 86 T CA -0.105 61.999 62.100 0.006 0.000 0.993 86 T CB 1.609 70.481 68.868 0.007 0.000 0.984 86 T HN 0.102 8.346 8.240 0.007 0.000 0.442 87 D N 5.864 126.267 120.400 0.005 0.000 2.970 87 D HA 0.152 4.795 4.640 0.005 0.000 0.282 87 D C -0.754 175.548 176.300 0.004 0.000 1.291 87 D CA -0.104 53.899 54.000 0.005 0.000 0.967 87 D CB 0.039 40.841 40.800 0.004 0.000 1.017 87 D HN 0.241 8.614 8.370 0.005 0.000 0.512 88 E N -0.057 120.146 120.200 0.004 0.000 2.285 88 E HA 0.231 4.583 4.350 0.004 0.000 0.254 88 E C -1.173 175.430 176.600 0.004 0.000 1.011 88 E CA -0.539 55.863 56.400 0.004 0.000 0.873 88 E CB 1.598 31.301 29.700 0.004 0.000 1.229 88 E HN -0.161 8.148 8.360 0.005 0.053 0.422 89 D N 0.000 120.402 120.400 0.004 0.000 6.856 89 D HA 0.000 4.642 4.640 0.004 0.000 0.175 89 D CA 0.000 54.002 54.000 0.004 0.000 0.868 89 D CB 0.000 40.802 40.800 0.003 0.000 0.688 89 D HN 0.000 8.372 8.370 0.003 0.000 0.683