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 1zg2_1_A DATA FIRST_RESID 6 DATA SEQUENCE MNHYVYILEC KDGSWYTGYT TDVDRRIKKH ASGKGAKYTR GRGPFRLVAT DATA SEQUENCE WAFPSKEEAM RWEYEVKHLS RRKKEQLVSL KGGPYENTTK LSTT 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 6 M HA 0.000 4.409 4.480 -0.118 0.000 0.227 6 M C 0.000 176.026 176.300 -0.456 0.000 1.140 6 M CA 0.000 55.171 55.300 -0.215 0.000 0.988 6 M CB 0.000 32.519 32.600 -0.135 0.000 1.302 7 N N 1.324 119.831 118.700 -0.322 0.000 2.439 7 N HA 0.112 4.595 4.740 -0.429 0.000 0.249 7 N C -1.619 173.692 175.510 -0.331 0.000 1.003 7 N CA -0.003 52.850 53.050 -0.329 0.000 0.942 7 N CB 0.755 39.253 38.487 0.018 0.000 1.115 7 N HN 0.292 8.571 8.380 -0.168 0.000 0.505 8 H N 4.069 123.030 119.070 -0.183 0.000 2.641 8 H HA 0.504 5.348 4.556 0.224 -0.154 0.295 8 H C -0.994 174.245 175.328 -0.149 0.000 1.070 8 H CA -1.158 54.915 56.048 0.041 0.000 1.257 8 H CB 0.594 30.470 29.762 0.189 0.000 1.393 8 H HN 0.474 8.457 8.280 -0.495 0.000 0.464 9 Y N 4.241 124.729 120.300 0.312 0.000 2.345 9 Y HA 0.217 4.968 4.550 0.103 -0.140 0.331 9 Y C -1.112 174.956 175.900 0.279 0.000 0.959 9 Y CA -1.691 56.531 58.100 0.204 0.000 1.204 9 Y CB 1.084 39.630 38.460 0.143 0.000 1.135 9 Y HN 0.801 9.362 8.280 0.469 0.000 0.477 10 V N 4.604 124.708 119.914 0.317 0.000 2.405 10 V HA -0.073 4.194 4.120 0.245 0.000 0.264 10 V C -0.784 175.488 176.094 0.297 0.000 1.048 10 V CA -0.284 62.164 62.300 0.248 0.000 0.966 10 V CB -0.900 30.964 31.823 0.068 0.000 1.015 10 V HN 1.024 9.218 8.190 0.186 0.108 0.477 11 Y N 5.225 125.705 120.300 0.301 0.000 2.360 11 Y HA 0.526 5.202 4.550 0.210 0.000 0.337 11 Y C -2.167 173.923 175.900 0.316 0.000 1.039 11 Y CA -3.311 54.938 58.100 0.248 0.000 1.109 11 Y CB 2.111 40.667 38.460 0.160 0.000 1.201 11 Y HN 0.597 8.697 8.280 -0.301 0.000 0.458 12 I N 4.242 125.084 120.570 0.452 0.000 2.410 12 I HA 0.893 5.598 4.170 0.415 -0.286 0.286 12 I C -2.152 174.193 176.117 0.380 0.000 1.009 12 I CA -2.720 58.828 61.300 0.413 0.000 1.111 12 I CB 2.544 40.783 38.000 0.398 0.000 1.262 12 I HN -0.297 8.152 8.210 0.398 0.000 0.443 13 L N 8.305 129.828 121.223 0.501 0.000 2.313 13 L HA 0.599 5.333 4.340 0.343 -0.189 0.283 13 L C -1.069 176.103 176.870 0.504 0.000 1.013 13 L CA -1.824 53.291 54.840 0.458 0.000 0.816 13 L CB 2.188 44.548 42.059 0.502 0.000 1.236 13 L HN 0.741 9.236 8.230 0.610 0.100 0.419 14 E N 5.071 125.538 120.200 0.446 0.000 2.217 14 E HA 0.092 5.028 4.350 0.741 -0.141 0.279 14 E C -0.157 176.630 176.600 0.312 0.000 1.068 14 E CA -0.115 56.600 56.400 0.526 0.000 0.882 14 E CB 0.911 30.924 29.700 0.521 0.000 1.039 14 E HN 0.968 9.421 8.360 0.342 0.111 0.418 15 C N 7.430 126.884 119.300 0.257 0.000 2.470 15 C HA -0.013 4.463 4.460 0.026 0.000 0.350 15 C C 1.521 176.526 174.990 0.024 0.000 1.341 15 C CA -0.696 58.380 59.018 0.098 0.000 2.440 15 C CB 1.592 29.398 27.740 0.110 0.000 2.295 15 C HN 0.862 9.277 8.230 0.308 0.000 0.645 16 K N 1.026 121.390 120.400 -0.060 0.000 2.160 16 K HA -0.329 3.960 4.320 -0.051 0.000 0.206 16 K C -0.083 176.505 176.600 -0.021 0.000 1.047 16 K CA 2.699 58.953 56.287 -0.055 0.000 0.930 16 K CB -0.676 31.772 32.500 -0.088 0.000 0.720 16 K HN 0.472 8.648 8.250 -0.122 0.000 0.450 17 D N -2.703 117.690 120.400 -0.011 0.000 2.323 17 D HA -0.060 4.569 4.640 -0.018 0.000 0.209 17 D C 0.627 176.911 176.300 -0.026 0.000 0.973 17 D CA 0.370 54.361 54.000 -0.015 0.000 0.874 17 D CB 0.104 40.899 40.800 -0.009 0.000 0.930 17 D HN -0.295 8.034 8.370 -0.005 0.038 0.521 18 G N -0.926 107.864 108.800 -0.016 0.000 2.184 18 G HA2 -0.283 3.674 3.960 -0.005 0.000 0.206 18 G HA3 -0.283 3.623 3.960 -0.090 0.000 0.206 18 G C -0.992 173.791 174.900 -0.195 0.000 0.995 18 G CA -0.261 44.799 45.100 -0.066 0.000 0.651 18 G HN -0.472 7.662 8.290 0.016 0.166 0.511 19 S N 0.225 115.869 115.700 -0.094 0.000 2.548 19 S HA 0.212 4.519 4.470 -0.271 0.000 0.277 19 S C -0.719 173.945 174.600 0.107 0.000 1.315 19 S CA -1.144 57.001 58.200 -0.092 0.000 1.050 19 S CB 0.574 63.785 63.200 0.018 0.000 0.918 19 S HN -0.467 7.760 8.310 -0.026 0.068 0.497 20 W N 5.728 127.121 121.300 0.156 0.000 2.335 20 W HA 0.103 5.050 4.660 0.236 -0.145 0.306 20 W C -0.466 176.200 176.519 0.245 0.000 1.216 20 W CA -2.449 55.020 57.345 0.206 0.000 1.237 20 W CB 0.144 29.713 29.460 0.181 0.000 1.243 20 W HN 0.250 8.414 8.180 -0.026 0.000 0.493 21 Y N 6.451 126.997 120.300 0.410 0.000 2.383 21 Y HA 0.034 4.739 4.550 0.258 0.000 0.344 21 Y C -1.511 174.560 175.900 0.284 0.000 0.986 21 Y CA -0.140 58.149 58.100 0.314 0.000 1.175 21 Y CB 1.115 39.779 38.460 0.340 0.000 1.152 21 Y HN 1.122 9.676 8.280 0.674 0.131 0.511 22 T N 10.904 125.364 114.554 -0.157 0.000 2.795 22 T HA 0.342 4.852 4.350 0.055 -0.126 0.282 22 T C -1.151 173.339 174.700 -0.350 0.000 0.980 22 T CA -0.671 61.366 62.100 -0.105 0.000 1.012 22 T CB 1.319 70.188 68.868 0.002 0.000 0.936 22 T HN 0.081 8.166 8.240 -0.259 0.000 0.457 23 G N 4.365 112.954 108.800 -0.352 0.000 2.658 23 G HA2 0.383 4.691 3.960 -0.125 0.000 0.301 23 G HA3 0.383 4.072 3.960 -0.451 0.000 0.301 23 G C -3.076 171.472 174.900 -0.585 0.000 1.481 23 G CA 0.598 45.459 45.100 -0.399 0.000 0.931 23 G HN -0.005 8.104 8.290 -0.301 0.000 0.573 24 Y N 2.590 122.724 120.300 -0.276 0.000 2.342 24 Y HA 0.842 5.456 4.550 -0.161 -0.160 0.334 24 Y C -1.712 174.255 175.900 0.111 0.000 1.067 24 Y CA -3.681 54.370 58.100 -0.082 0.000 1.128 24 Y CB 1.685 40.190 38.460 0.075 0.000 1.200 24 Y HN 0.404 9.209 8.280 0.359 -0.310 0.464 25 T N 2.842 117.548 114.554 0.253 0.000 2.929 25 T HA 0.234 4.627 4.350 0.073 0.000 0.284 25 T C -1.074 173.728 174.700 0.170 0.000 1.014 25 T CA -1.309 60.926 62.100 0.224 0.000 1.051 25 T CB 1.202 70.303 68.868 0.387 0.000 1.028 25 T HN 0.804 9.215 8.240 0.448 0.099 0.485 26 T N 5.723 120.323 114.554 0.077 0.000 3.477 26 T HA 0.522 5.232 4.350 0.156 -0.266 0.277 26 T C -1.921 172.811 174.700 0.054 0.000 1.090 26 T CA -0.840 61.316 62.100 0.094 0.000 1.635 26 T CB 0.635 69.562 68.868 0.100 0.000 0.817 26 T HN 0.209 8.469 8.240 0.033 0.000 0.609 27 D N 2.737 123.177 120.400 0.066 0.000 2.863 27 D HA 0.210 4.863 4.640 0.022 0.000 0.245 27 D C -0.417 175.900 176.300 0.028 0.000 1.211 27 D CA -1.163 52.855 54.000 0.029 0.000 0.888 27 D CB 2.352 43.156 40.800 0.007 0.000 1.483 27 D HN -0.262 8.171 8.370 0.106 0.000 0.533 28 V N 3.348 123.272 119.914 0.018 0.000 2.720 28 V HA -0.399 3.740 4.120 0.031 0.000 0.256 28 V C 0.970 177.058 176.094 -0.010 0.000 1.082 28 V CA 2.250 64.558 62.300 0.014 0.000 1.101 28 V CB -0.127 31.704 31.823 0.012 0.000 0.693 28 V HN 0.495 8.694 8.190 0.014 0.000 0.479 29 D N -0.097 120.293 120.400 -0.018 0.000 2.116 29 D HA -0.292 4.332 4.640 -0.026 0.000 0.193 29 D C 1.946 178.208 176.300 -0.065 0.000 0.998 29 D CA 3.557 57.537 54.000 -0.034 0.000 0.836 29 D CB -0.042 40.739 40.800 -0.031 0.000 0.951 29 D HN 0.080 8.393 8.370 -0.010 0.051 0.449 30 R N -1.699 118.753 120.500 -0.080 0.000 2.105 30 R HA -0.372 3.890 4.340 -0.130 0.000 0.239 30 R C 2.395 178.588 176.300 -0.179 0.000 1.135 30 R CA 3.243 59.265 56.100 -0.131 0.000 0.967 30 R CB -0.068 30.143 30.300 -0.148 0.000 0.861 30 R HN -0.171 8.338 8.270 -0.060 -0.275 0.442 31 R N -1.454 118.951 120.500 -0.159 0.000 2.061 31 R HA -0.294 3.858 4.340 -0.314 0.000 0.230 31 R C 2.485 178.600 176.300 -0.309 0.000 1.140 31 R CA 3.096 59.057 56.100 -0.232 0.000 0.940 31 R CB -0.247 29.994 30.300 -0.099 0.000 0.839 31 R HN -0.611 7.489 8.270 -0.100 0.110 0.429 32 I N 0.692 121.193 120.570 -0.116 0.000 2.286 32 I HA -0.374 3.854 4.170 0.096 0.000 0.248 32 I C 1.198 177.280 176.117 -0.059 0.000 1.115 32 I CA 3.002 64.290 61.300 -0.020 0.000 1.392 32 I CB 0.053 38.069 38.000 0.027 0.000 1.065 32 I HN -0.425 7.744 8.210 -0.068 0.000 0.418 33 K N 0.032 120.374 120.400 -0.096 0.000 2.063 33 K HA -0.476 3.812 4.320 -0.054 0.000 0.208 33 K C 2.103 178.635 176.600 -0.114 0.000 1.048 33 K CA 3.969 60.203 56.287 -0.089 0.000 0.928 33 K CB -0.389 32.053 32.500 -0.097 0.000 0.713 33 K HN 0.255 8.430 8.250 -0.102 0.013 0.442 34 K N -1.147 119.133 120.400 -0.201 0.000 2.057 34 K HA -0.351 3.864 4.320 -0.175 0.000 0.207 34 K C 2.474 178.996 176.600 -0.131 0.000 1.049 34 K CA 3.246 59.399 56.287 -0.222 0.000 0.931 34 K CB -0.159 32.140 32.500 -0.335 0.000 0.714 34 K HN -0.497 7.607 8.250 -0.242 0.000 0.440 35 H N -0.934 118.103 119.070 -0.054 0.000 2.357 35 H HA -0.274 4.261 4.556 -0.036 0.000 0.301 35 H C 2.309 177.617 175.328 -0.033 0.000 1.082 35 H CA 2.434 58.460 56.048 -0.038 0.000 1.342 35 H CB 0.123 29.868 29.762 -0.028 0.000 1.389 35 H HN -0.641 7.364 8.280 -0.327 0.080 0.511 36 A N -1.234 121.636 122.820 0.083 0.000 1.902 36 A HA -0.292 4.052 4.320 0.040 0.000 0.217 36 A C 2.510 180.100 177.584 0.010 0.000 1.181 36 A CA 2.779 54.837 52.037 0.034 0.000 0.623 36 A CB -0.645 18.362 19.000 0.012 0.000 0.818 36 A HN 0.292 8.483 8.150 0.067 0.000 0.443 37 S N -0.793 114.899 115.700 -0.012 0.000 2.402 37 S HA -0.192 4.266 4.470 -0.021 0.000 0.229 37 S C 2.060 176.651 174.600 -0.015 0.000 1.021 37 S CA 3.134 61.319 58.200 -0.025 0.000 0.974 37 S CB 0.039 63.206 63.200 -0.054 0.000 0.800 37 S HN 0.187 8.375 8.310 -0.024 0.108 0.484 38 G N 0.888 109.687 108.800 -0.001 0.000 2.479 38 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.220 38 G HA3 -0.262 3.718 3.960 0.033 0.000 0.220 38 G C -1.091 173.818 174.900 0.015 0.000 1.115 38 G CA 0.493 45.600 45.100 0.012 0.000 0.757 38 G HN -0.269 7.911 8.290 0.005 0.112 0.560 39 K N 3.150 123.558 120.400 0.014 0.000 2.165 39 K HA -0.242 4.084 4.320 0.010 0.000 0.270 39 K C 0.284 176.886 176.600 0.004 0.000 1.091 39 K CA -0.021 56.271 56.287 0.009 0.000 1.019 39 K CB -1.870 30.634 32.500 0.007 0.000 1.101 39 K HN -0.886 7.337 8.250 0.016 0.037 0.397 40 G N 4.166 112.969 108.800 0.005 0.000 2.165 40 G HA2 -0.300 3.663 3.960 0.004 0.000 0.226 40 G HA3 -0.300 3.661 3.960 0.001 0.000 0.226 40 G C -0.968 173.933 174.900 0.002 0.000 1.035 40 G CA -0.107 44.995 45.100 0.003 0.000 0.744 40 G HN -0.327 7.968 8.290 0.008 0.000 0.501 41 A N -1.283 121.540 122.820 0.004 0.000 2.569 41 A HA 0.357 4.678 4.320 0.002 0.000 0.290 41 A C -1.920 175.673 177.584 0.014 0.000 1.136 41 A CA -0.298 51.740 52.037 0.002 0.000 0.710 41 A CB 2.707 21.701 19.000 -0.011 0.000 1.303 41 A HN -0.577 7.578 8.150 0.008 0.000 0.413 42 K N -0.064 120.347 120.400 0.019 0.000 2.238 42 K HA 0.287 4.644 4.320 0.062 0.000 0.239 42 K C -0.033 176.607 176.600 0.067 0.000 0.987 42 K CA -0.573 55.744 56.287 0.051 0.000 0.857 42 K CB 1.414 33.942 32.500 0.048 0.000 1.154 42 K HN 0.150 8.405 8.250 0.008 0.000 0.439 43 Y N 1.404 121.691 120.300 -0.022 0.000 2.256 43 Y HA -0.217 4.314 4.550 -0.032 0.000 0.288 43 Y C -0.015 175.866 175.900 -0.031 0.000 1.155 43 Y CA 1.709 59.791 58.100 -0.029 0.000 1.203 43 Y CB 0.189 38.632 38.460 -0.028 0.000 0.980 43 Y HN 0.254 8.666 8.280 0.221 0.000 0.530 44 T N 2.693 117.356 114.554 0.182 0.000 2.765 44 T HA -0.206 4.247 4.350 0.173 0.000 0.284 44 T C -0.267 174.448 174.700 0.025 0.000 0.946 44 T CA 1.647 63.816 62.100 0.114 0.000 1.185 44 T CB -0.757 68.155 68.868 0.074 0.000 0.887 44 T HN -0.388 7.921 8.240 0.168 0.032 0.532 45 R N 4.742 125.241 120.500 -0.000 0.000 2.603 45 R HA 0.120 4.449 4.340 -0.019 0.000 0.280 45 R C -1.251 175.033 176.300 -0.028 0.000 1.185 45 R CA 0.371 56.450 56.100 -0.034 0.000 1.039 45 R CB 1.558 31.808 30.300 -0.083 0.000 1.247 45 R HN 0.162 8.447 8.270 0.025 0.000 0.413 46 G N 5.493 114.288 108.800 -0.008 0.000 2.336 46 G HA2 0.031 3.994 3.960 0.004 0.000 0.300 46 G HA3 0.031 3.999 3.960 0.012 0.000 0.300 46 G C -1.846 173.065 174.900 0.020 0.000 1.375 46 G CA 0.481 45.585 45.100 0.007 0.000 0.885 46 G HN 0.240 8.528 8.290 -0.005 0.000 0.599 47 R N -0.937 119.583 120.500 0.033 0.000 3.359 47 R HA 0.113 4.465 4.340 0.019 0.000 0.098 47 R C 0.407 176.723 176.300 0.025 0.000 0.779 47 R CA -0.118 55.997 56.100 0.025 0.000 1.967 47 R CB 0.791 31.101 30.300 0.018 0.000 1.617 47 R HN 0.444 8.744 8.270 0.050 0.000 0.469 48 G N 0.209 109.036 108.800 0.046 0.000 2.346 48 G HA2 0.023 4.052 3.960 0.048 0.000 0.294 48 G HA3 0.023 3.968 3.960 -0.026 0.000 0.294 48 G C -2.529 172.323 174.900 -0.080 0.000 1.294 48 G CA -0.556 44.548 45.100 0.007 0.000 0.962 48 G HN -0.560 7.777 8.290 0.078 0.000 0.508 49 P HA 0.190 4.535 4.420 -0.125 0.000 0.258 49 P C -1.242 175.900 177.300 -0.263 0.000 1.416 49 P CA -0.383 62.554 63.100 -0.272 0.000 0.927 49 P CB 0.167 31.685 31.700 -0.302 0.000 1.444 50 F N 0.364 120.321 119.950 0.013 0.000 2.462 50 F HA -0.064 4.497 4.527 0.057 0.000 0.360 50 F C -0.177 175.653 175.800 0.050 0.000 1.134 50 F CA -0.665 57.354 58.000 0.032 0.000 1.148 50 F CB -0.565 38.431 39.000 -0.006 0.000 1.147 50 F HN -0.629 7.506 8.300 -0.098 0.106 0.550 51 R N 6.064 126.696 120.500 0.221 0.000 2.196 51 R HA 0.196 4.615 4.340 0.133 0.000 0.340 51 R C -1.483 174.921 176.300 0.174 0.000 1.043 51 R CA -1.197 55.004 56.100 0.168 0.000 0.883 51 R CB 1.399 31.790 30.300 0.151 0.000 1.078 51 R HN 0.305 8.707 8.270 0.220 0.000 0.462 52 L N 7.810 129.106 121.223 0.121 0.000 2.433 52 L HA -0.051 4.498 4.340 0.135 -0.127 0.275 52 L C -1.080 175.811 176.870 0.034 0.000 1.128 52 L CA 0.859 55.751 54.840 0.087 0.000 0.875 52 L CB 0.087 42.169 42.059 0.039 0.000 1.171 52 L HN 0.657 8.948 8.230 0.101 0.000 0.463 53 V N 5.136 125.058 119.914 0.012 0.000 2.426 53 V HA -0.149 3.936 4.120 -0.059 0.000 0.242 53 V C -0.312 175.699 176.094 -0.138 0.000 1.036 53 V CA 1.803 64.055 62.300 -0.081 0.000 1.044 53 V CB 0.890 32.578 31.823 -0.226 0.000 0.688 53 V HN 0.087 8.315 8.190 0.063 0.000 0.462 54 A N -5.629 117.089 122.820 -0.170 0.000 2.564 54 A HA 0.296 4.397 4.320 -0.365 0.000 0.291 54 A C -3.046 174.278 177.584 -0.433 0.000 1.102 54 A CA 0.018 51.790 52.037 -0.442 0.000 0.660 54 A CB 2.067 20.559 19.000 -0.846 0.000 1.283 54 A HN -0.735 7.382 8.150 -0.055 0.000 0.430 55 T N 0.137 114.305 114.554 -0.644 0.000 2.991 55 T HA 0.682 5.189 4.350 -0.071 -0.199 0.303 55 T C -1.210 173.159 174.700 -0.551 0.000 1.015 55 T CA 0.058 61.955 62.100 -0.339 0.000 1.007 55 T CB 1.777 70.567 68.868 -0.130 0.000 1.034 55 T HN -0.013 7.747 8.240 -0.800 0.000 0.446 56 W N 6.061 127.188 121.300 -0.288 0.000 2.361 56 W HA 0.256 4.580 4.660 -0.560 0.000 0.314 56 W C -2.086 173.982 176.519 -0.752 0.000 1.041 56 W CA -1.429 55.532 57.345 -0.640 0.000 1.241 56 W CB 2.397 31.268 29.460 -0.982 0.000 1.279 56 W HN 1.019 9.185 8.180 0.157 0.109 0.436 57 A N 4.009 126.474 122.820 -0.592 0.000 2.276 57 A HA 0.794 5.071 4.320 -0.424 -0.211 0.316 57 A C -1.077 176.059 177.584 -0.746 0.000 1.229 57 A CA -1.365 50.351 52.037 -0.535 0.000 0.851 57 A CB 1.832 20.649 19.000 -0.304 0.000 1.165 57 A HN 0.532 8.361 8.150 -0.535 0.000 0.513 58 F N 2.892 122.776 119.950 -0.110 0.000 2.507 58 F HA 0.405 4.904 4.527 -0.046 0.000 0.328 58 F C -1.821 173.994 175.800 0.025 0.000 1.136 58 F CA -2.720 55.252 58.000 -0.047 0.000 0.930 58 F CB 2.054 41.013 39.000 -0.068 0.000 1.166 58 F HN 0.317 8.540 8.300 -0.128 0.000 0.436 59 P HA -0.013 4.429 4.420 0.037 0.000 0.237 59 P C -1.187 176.222 177.300 0.181 0.000 1.178 59 P CA 0.088 63.251 63.100 0.106 0.000 0.766 59 P CB 0.466 32.195 31.700 0.049 0.000 0.876 60 S N -1.662 114.164 115.700 0.210 0.000 2.508 60 S HA 0.147 4.684 4.470 0.112 0.000 0.284 60 S C 0.428 175.069 174.600 0.067 0.000 1.192 60 S CA -0.634 57.640 58.200 0.123 0.000 1.070 60 S CB 1.738 64.970 63.200 0.052 0.000 1.004 60 S HN -0.491 7.894 8.310 0.254 0.078 0.493 61 K N 6.414 126.839 120.400 0.041 0.000 1.985 61 K HA -0.417 3.736 4.320 -0.279 0.000 0.210 61 K C 1.495 177.958 176.600 -0.227 0.000 1.047 61 K CA 4.254 60.478 56.287 -0.105 0.000 0.932 61 K CB -0.199 32.307 32.500 0.010 0.000 0.716 61 K HN 0.778 9.074 8.250 0.076 0.000 0.439 62 E N -2.443 117.670 120.200 -0.145 0.000 2.110 62 E HA -0.278 3.969 4.350 -0.172 0.000 0.193 62 E C 1.893 178.355 176.600 -0.231 0.000 0.988 62 E CA 3.020 59.321 56.400 -0.166 0.000 0.804 62 E CB -1.558 28.075 29.700 -0.112 0.000 0.745 62 E HN 0.404 8.712 8.360 -0.088 0.000 0.458 63 E N -0.866 119.184 120.200 -0.249 0.000 2.110 63 E HA -0.233 3.924 4.350 -0.321 0.000 0.193 63 E C 2.124 178.369 176.600 -0.592 0.000 0.988 63 E CA 2.584 58.747 56.400 -0.394 0.000 0.804 63 E CB -0.905 28.555 29.700 -0.400 0.000 0.745 63 E HN 0.381 8.631 8.360 -0.183 0.000 0.458 64 A N -0.497 122.008 122.820 -0.525 0.000 1.898 64 A HA -0.299 3.712 4.320 -0.515 0.000 0.216 64 A C 1.950 179.100 177.584 -0.723 0.000 1.181 64 A CA 3.132 54.809 52.037 -0.599 0.000 0.620 64 A CB -0.693 17.917 19.000 -0.650 0.000 0.819 64 A HN -0.633 7.259 8.150 -0.414 0.010 0.442 65 M N -2.296 116.978 119.600 -0.544 0.000 2.132 65 M HA -0.412 3.786 4.480 -0.469 0.000 0.263 65 M C 2.418 178.572 176.300 -0.243 0.000 1.065 65 M CA 4.087 59.157 55.300 -0.383 0.000 1.122 65 M CB 0.097 32.555 32.600 -0.238 0.000 1.365 65 M HN -0.479 7.534 8.290 -0.463 0.000 0.411 66 R N -2.041 118.331 120.500 -0.213 0.000 2.115 66 R HA -0.258 4.057 4.340 -0.041 0.000 0.226 66 R C 1.752 177.998 176.300 -0.090 0.000 1.100 66 R CA 3.254 59.289 56.100 -0.108 0.000 0.980 66 R CB -0.855 29.374 30.300 -0.119 0.000 0.875 66 R HN 0.398 8.407 8.270 -0.259 0.106 0.445 67 W N 1.337 122.419 121.300 -0.364 0.000 2.354 67 W HA -0.390 4.082 4.660 -0.313 0.000 0.315 67 W C 1.578 177.938 176.519 -0.264 0.000 1.206 67 W CA 4.651 61.779 57.345 -0.362 0.000 1.290 67 W CB 0.159 29.306 29.460 -0.520 0.000 1.152 67 W HN -0.030 8.056 8.180 -0.156 0.000 0.489 68 E N -1.206 119.044 120.200 0.084 0.000 2.033 68 E HA -0.530 3.913 4.350 0.155 0.000 0.199 68 E C 1.923 178.497 176.600 -0.044 0.000 1.011 68 E CA 3.177 59.602 56.400 0.042 0.000 0.815 68 E CB -0.762 28.916 29.700 -0.037 0.000 0.755 68 E HN -0.489 7.858 8.360 -0.021 0.000 0.451 69 Y N -0.304 119.880 120.300 -0.194 0.000 2.207 69 Y HA -0.394 4.013 4.550 -0.238 0.000 0.287 69 Y C 2.444 178.156 175.900 -0.314 0.000 1.156 69 Y CA 3.204 61.148 58.100 -0.259 0.000 1.182 69 Y CB 0.123 38.425 38.460 -0.264 0.000 0.979 69 Y HN -0.349 7.955 8.280 0.039 0.000 0.521 70 E N -1.128 118.903 120.200 -0.282 0.000 2.112 70 E HA -0.251 3.939 4.350 -0.267 0.000 0.190 70 E C 2.521 178.918 176.600 -0.339 0.000 0.979 70 E CA 2.126 58.341 56.400 -0.308 0.000 0.814 70 E CB -0.134 29.391 29.700 -0.291 0.000 0.762 70 E HN -0.034 8.017 8.360 -0.175 0.203 0.460 71 V N -0.177 119.479 119.914 -0.429 0.000 2.667 71 V HA -0.510 3.377 4.120 -0.389 0.000 0.252 71 V C 1.502 177.468 176.094 -0.214 0.000 1.065 71 V CA 3.947 66.017 62.300 -0.383 0.000 1.083 71 V CB -0.283 31.254 31.823 -0.476 0.000 0.692 71 V HN 0.094 8.008 8.190 -0.459 0.000 0.468 72 K N -2.242 118.029 120.400 -0.214 0.000 2.217 72 K HA -0.314 3.936 4.320 -0.118 0.000 0.202 72 K C 0.903 177.406 176.600 -0.162 0.000 1.051 72 K CA 2.394 58.575 56.287 -0.177 0.000 0.952 72 K CB -0.025 32.358 32.500 -0.194 0.000 0.736 72 K HN -0.324 7.768 8.250 -0.245 0.010 0.453 73 H N -2.544 116.324 119.070 -0.336 0.000 2.343 73 H HA -0.157 4.206 4.556 -0.322 0.000 0.303 73 H C 0.774 175.969 175.328 -0.222 0.000 1.068 73 H CA 1.206 57.054 56.048 -0.333 0.000 1.359 73 H CB 1.337 30.841 29.762 -0.431 0.000 1.402 73 H HN -0.626 7.327 8.280 -0.259 0.171 0.515 74 L N -2.531 118.641 121.223 -0.086 0.000 2.452 74 L HA 0.053 4.323 4.340 -0.117 0.000 0.267 74 L C -0.778 176.047 176.870 -0.075 0.000 1.188 74 L CA -0.078 54.698 54.840 -0.106 0.000 0.821 74 L CB -0.106 41.873 42.059 -0.134 0.000 1.102 74 L HN -0.316 7.843 8.230 -0.118 0.000 0.470 75 S N 0.123 115.784 115.700 -0.065 0.000 2.641 75 S HA -0.005 4.439 4.470 -0.043 0.000 0.261 75 S C 1.166 175.751 174.600 -0.024 0.000 1.257 75 S CA -0.670 57.503 58.200 -0.045 0.000 0.983 75 S CB 1.082 64.255 63.200 -0.045 0.000 0.990 75 S HN -0.199 8.066 8.310 -0.075 0.000 0.572 76 R N 1.392 121.880 120.500 -0.021 0.000 2.091 76 R HA -0.269 4.073 4.340 0.003 0.000 0.238 76 R C 2.380 178.686 176.300 0.010 0.000 1.136 76 R CA 3.496 59.588 56.100 -0.013 0.000 0.959 76 R CB -0.984 29.289 30.300 -0.046 0.000 0.856 76 R HN 0.697 8.950 8.270 -0.028 0.000 0.437 77 R N -1.171 119.328 120.500 -0.001 0.000 2.091 77 R HA -0.177 4.429 4.340 0.021 -0.253 0.238 77 R C 2.296 178.613 176.300 0.029 0.000 1.136 77 R CA 3.017 59.124 56.100 0.012 0.000 0.959 77 R CB -0.849 29.450 30.300 -0.002 0.000 0.856 77 R HN 0.331 8.592 8.270 -0.014 0.000 0.437 78 K N -1.683 118.721 120.400 0.007 0.000 2.228 78 K HA -0.186 4.136 4.320 0.003 0.000 0.202 78 K C 1.952 178.563 176.600 0.018 0.000 1.051 78 K CA 2.664 58.948 56.287 -0.005 0.000 0.960 78 K CB -0.115 32.355 32.500 -0.049 0.000 0.743 78 K HN -0.439 7.806 8.250 -0.009 0.000 0.458 79 K N 0.124 120.556 120.400 0.053 0.000 2.097 79 K HA -0.348 4.004 4.320 0.053 0.000 0.206 79 K C 2.299 179.086 176.600 0.312 0.000 1.049 79 K CA 3.532 59.904 56.287 0.141 0.000 0.933 79 K CB -0.088 32.520 32.500 0.181 0.000 0.717 79 K HN -0.098 8.067 8.250 0.035 0.106 0.442 80 E N -1.026 119.363 120.200 0.315 0.000 2.077 80 E HA -0.347 4.464 4.350 0.767 0.000 0.193 80 E C 2.945 179.688 176.600 0.238 0.000 0.989 80 E CA 3.068 59.707 56.400 0.399 0.000 0.800 80 E CB -0.221 29.620 29.700 0.235 0.000 0.746 80 E HN 0.077 8.554 8.360 0.196 0.000 0.452 81 Q N -0.985 118.898 119.800 0.138 0.000 2.124 81 Q HA -0.257 4.142 4.340 0.098 0.000 0.202 81 Q C 2.713 178.764 176.000 0.085 0.000 0.977 81 Q CA 2.346 58.204 55.803 0.091 0.000 0.850 81 Q CB -0.366 28.400 28.738 0.048 0.000 0.901 81 Q HN -0.527 7.736 8.270 0.117 0.077 0.429 82 L N -0.368 120.894 121.223 0.065 0.000 2.012 82 L HA -0.289 4.066 4.340 0.026 0.000 0.210 82 L C 1.932 178.882 176.870 0.134 0.000 1.073 82 L CA 3.324 58.188 54.840 0.041 0.000 0.748 82 L CB 0.019 42.034 42.059 -0.073 0.000 0.891 82 L HN 0.047 8.219 8.230 0.065 0.097 0.431 83 V N -2.234 117.749 119.914 0.114 0.000 2.667 83 V HA -0.305 4.093 4.120 0.194 -0.161 0.252 83 V C 1.975 178.138 176.094 0.114 0.000 1.065 83 V CA 2.531 64.882 62.300 0.085 0.000 1.083 83 V CB -0.921 30.781 31.823 -0.201 0.000 0.692 83 V HN -0.609 7.647 8.190 0.111 0.000 0.468 84 S N -0.245 115.530 115.700 0.126 0.000 2.447 84 S HA -0.231 4.308 4.470 0.114 0.000 0.233 84 S C 1.528 176.196 174.600 0.113 0.000 1.006 84 S CA 2.970 61.240 58.200 0.117 0.000 0.957 84 S CB -0.203 63.063 63.200 0.110 0.000 0.773 84 S HN -0.222 8.042 8.310 0.133 0.126 0.507 85 L N -1.421 119.881 121.223 0.132 0.000 2.131 85 L HA -0.124 4.284 4.340 0.113 0.000 0.206 85 L C 0.561 177.532 176.870 0.168 0.000 1.087 85 L CA 1.475 56.400 54.840 0.141 0.000 0.767 85 L CB 0.681 42.832 42.059 0.152 0.000 0.917 85 L HN -0.620 7.548 8.230 0.138 0.144 0.441 86 K N -2.420 118.108 120.400 0.214 0.000 2.606 86 K HA 0.205 4.793 4.320 0.126 -0.192 0.259 86 K C -1.000 175.699 176.600 0.165 0.000 1.001 86 K CA -0.220 56.182 56.287 0.191 0.000 0.881 86 K CB 2.180 34.829 32.500 0.247 0.000 1.288 86 K HN -0.752 7.553 8.250 0.237 0.087 0.452 87 G N 4.697 113.528 108.800 0.052 0.000 2.738 87 G HA2 -0.212 3.694 3.960 -0.089 0.000 0.195 87 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.195 87 G C -1.122 173.779 174.900 0.003 0.000 1.001 87 G CA -0.077 45.014 45.100 -0.015 0.000 0.759 87 G HN 0.944 9.734 8.290 0.051 -0.470 0.494 88 G N 1.657 110.490 108.800 0.055 0.000 2.552 88 G HA2 -0.237 3.778 3.960 0.091 0.000 0.228 88 G HA3 -0.237 3.788 3.960 0.108 0.000 0.228 88 G C -0.601 174.350 174.900 0.085 0.000 1.150 88 G CA -0.600 44.551 45.100 0.086 0.000 0.857 88 G HN -0.706 7.686 8.290 0.073 -0.057 0.512 89 P HA -0.275 4.187 4.420 0.070 0.000 0.218 89 P C 0.478 177.843 177.300 0.108 0.000 1.146 89 P CA 1.779 64.937 63.100 0.097 0.000 0.813 89 P CB 0.277 32.043 31.700 0.110 0.000 0.778 90 Y N -1.332 118.977 120.300 0.016 0.000 2.314 90 Y HA -0.217 4.338 4.550 0.008 0.000 0.293 90 Y C 1.434 177.332 175.900 -0.004 0.000 1.129 90 Y CA 2.216 60.321 58.100 0.008 0.000 1.201 90 Y CB -0.007 38.460 38.460 0.011 0.000 0.999 90 Y HN -0.146 8.248 8.280 0.245 0.034 0.541 91 E N -3.135 117.056 120.200 -0.015 0.000 2.482 91 E HA -0.165 4.071 4.350 -0.189 0.000 0.196 91 E C 0.486 177.009 176.600 -0.129 0.000 1.047 91 E CA 1.102 57.441 56.400 -0.102 0.000 0.869 91 E CB -0.542 29.142 29.700 -0.025 0.000 0.836 91 E HN -0.226 8.052 8.360 0.096 0.140 0.520 92 N N -2.853 115.789 118.700 -0.096 0.000 2.142 92 N HA -0.197 4.496 4.740 -0.078 0.000 0.186 92 N C 0.206 175.652 175.510 -0.107 0.000 1.023 92 N CA 1.334 54.337 53.050 -0.079 0.000 0.852 92 N CB 0.830 39.298 38.487 -0.030 0.000 0.998 92 N HN -0.757 7.396 8.380 -0.061 0.191 0.424 93 T N -4.728 109.732 114.554 -0.156 0.000 3.897 93 T HA -0.328 3.903 4.350 -0.200 0.000 0.353 93 T C 0.288 174.928 174.700 -0.101 0.000 0.758 93 T CA 0.504 62.502 62.100 -0.170 0.000 1.883 93 T CB -1.144 67.603 68.868 -0.202 0.000 1.849 93 T HN -0.483 7.649 8.240 -0.180 0.000 0.791 94 T N -0.474 114.041 114.554 -0.065 0.000 2.612 94 T HA -0.221 4.105 4.350 -0.039 0.000 0.259 94 T C 0.203 174.882 174.700 -0.035 0.000 1.065 94 T CA 2.895 64.973 62.100 -0.038 0.000 1.167 94 T CB 0.561 69.421 68.868 -0.013 0.000 0.863 94 T HN 0.134 8.319 8.240 -0.060 0.019 0.407 95 K N -3.497 116.888 120.400 -0.024 0.000 3.132 95 K HA -0.067 4.237 4.320 -0.027 0.000 0.256 95 K C -0.799 175.797 176.600 -0.005 0.000 2.543 95 K CA 0.275 56.551 56.287 -0.018 0.000 1.546 95 K CB 0.414 32.907 32.500 -0.011 0.000 2.799 95 K HN -0.341 7.898 8.250 -0.018 0.000 0.477 96 L N -3.137 118.089 121.223 0.005 0.000 3.844 96 L HA -0.363 3.988 4.340 0.018 0.000 0.053 96 L C 0.362 177.240 176.870 0.013 0.000 4.173 96 L CA 2.574 57.423 54.840 0.015 0.000 0.839 96 L CB -1.298 40.776 42.059 0.024 0.000 3.418 96 L HN 0.263 8.495 8.230 0.005 0.000 0.866 97 S N -3.314 112.394 115.700 0.014 0.000 2.927 97 S HA 0.102 4.577 4.470 0.008 0.000 0.246 97 S C -0.444 174.162 174.600 0.010 0.000 0.907 97 S CA -0.294 57.913 58.200 0.012 0.000 1.326 97 S CB 2.156 65.365 63.200 0.015 0.000 1.216 97 S HN 0.028 8.347 8.310 0.016 0.000 0.652 98 T N 7.161 121.721 114.554 0.009 0.000 2.806 98 T HA 0.192 4.549 4.350 0.013 0.000 0.290 98 T C -0.467 174.231 174.700 -0.003 0.000 0.966 98 T CA 0.712 62.817 62.100 0.008 0.000 1.060 98 T CB 0.785 69.660 68.868 0.012 0.000 0.927 98 T HN -0.239 8.005 8.240 0.007 0.000 0.485 99 T N 0.000 114.553 114.554 -0.002 0.000 3.816 99 T HA 0.000 4.343 4.350 -0.012 0.000 0.228 99 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 99 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 99 T HN 0.000 8.242 8.240 0.003 0.000 0.658