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 2efi_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMAP KQDPKPKFQE GERVLCFHGP LLYEAKCVKV AIKDKQVKYF DATA SEQUENCE IHYSGWNKNW DEWVPESRVL KYVDTNLQKQ RELQKANQEQ YAEGKMRGAA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.105 45.100 0.008 0.000 0.502 2 S N 2.580 118.283 115.700 0.005 0.000 2.640 2 S HA 0.394 4.865 4.470 0.003 0.000 0.320 2 S C -0.906 173.696 174.600 0.004 0.000 1.097 2 S CA 0.131 58.333 58.200 0.004 0.000 1.092 2 S CB 0.612 63.815 63.200 0.004 0.000 0.988 2 S HN 0.201 8.514 8.310 0.005 0.000 0.470 3 S N 1.926 117.628 115.700 0.003 0.000 2.656 3 S HA 0.190 4.662 4.470 0.003 0.000 0.265 3 S C -0.918 173.683 174.600 0.003 0.000 1.132 3 S CA 0.140 58.342 58.200 0.003 0.000 0.819 3 S CB 0.313 63.515 63.200 0.004 0.000 1.119 3 S HN -0.001 8.310 8.310 0.002 0.000 0.476 4 G N 1.119 109.921 108.800 0.003 0.000 2.491 4 G HA2 0.013 3.974 3.960 0.002 0.000 0.238 4 G HA3 0.013 3.974 3.960 0.003 0.000 0.238 4 G C -0.770 174.131 174.900 0.002 0.000 1.277 4 G CA -0.022 45.079 45.100 0.002 0.000 0.851 4 G HN -0.068 8.224 8.290 0.003 0.000 0.573 5 S N 2.138 117.839 115.700 0.002 0.000 2.665 5 S HA 0.152 4.623 4.470 0.002 0.000 0.230 5 S C -1.189 173.413 174.600 0.003 0.000 1.326 5 S CA 0.123 58.324 58.200 0.002 0.000 1.055 5 S CB -0.057 63.143 63.200 0.001 0.000 1.178 5 S HN 0.015 8.326 8.310 0.002 0.000 0.489 6 S N 3.640 119.342 115.700 0.003 0.000 2.677 6 S HA 0.185 4.657 4.470 0.003 0.000 0.283 6 S C -1.212 173.390 174.600 0.004 0.000 1.159 6 S CA 0.833 59.035 58.200 0.003 0.000 1.001 6 S CB 1.567 64.768 63.200 0.003 0.000 1.032 6 S HN 0.052 8.364 8.310 0.003 0.000 0.487 7 G N 3.472 112.274 108.800 0.004 0.000 1.932 7 G HA2 -0.055 3.908 3.960 0.004 0.000 0.260 7 G HA3 -0.055 3.908 3.960 0.005 0.000 0.260 7 G C -1.267 173.635 174.900 0.005 0.000 1.708 7 G CA -0.108 44.995 45.100 0.004 0.000 0.912 7 G HN -0.021 8.271 8.290 0.004 0.000 0.710 8 M N 1.147 120.749 119.600 0.005 0.000 2.226 8 M HA 0.530 5.013 4.480 0.005 0.000 0.324 8 M C 0.211 176.514 176.300 0.005 0.000 1.112 8 M CA 0.588 55.891 55.300 0.005 0.000 1.176 8 M CB 1.695 34.298 32.600 0.004 0.000 1.430 8 M HN 0.518 8.810 8.290 0.004 0.000 0.462 9 A N 2.175 124.998 122.820 0.005 0.000 2.435 9 A HA 0.545 4.868 4.320 0.005 0.000 0.304 9 A C -1.973 175.614 177.584 0.005 0.000 1.064 9 A CA -1.416 50.625 52.037 0.006 0.000 0.727 9 A CB 0.350 19.354 19.000 0.007 0.000 1.284 9 A HN 0.144 8.297 8.150 0.006 0.000 0.415 10 P HA 0.108 4.529 4.420 0.003 0.000 0.288 10 P C -0.583 176.719 177.300 0.003 0.000 1.291 10 P CA -0.779 62.323 63.100 0.003 0.000 0.766 10 P CB 0.613 32.315 31.700 0.002 0.000 1.242 11 K N -1.215 119.186 120.400 0.002 0.000 3.165 11 K HA 0.061 4.383 4.320 0.004 0.000 0.259 11 K C -0.687 175.913 176.600 0.001 0.000 1.282 11 K CA -0.220 56.068 56.287 0.002 0.000 1.259 11 K CB -2.054 30.447 32.500 0.001 0.000 1.546 11 K HN 0.195 8.446 8.250 0.002 0.000 0.384 12 Q N 0.678 120.479 119.800 0.001 0.000 2.240 12 Q HA 0.057 4.395 4.340 -0.003 0.000 0.260 12 Q C -1.009 174.991 176.000 0.000 0.000 1.018 12 Q CA -0.943 54.859 55.803 -0.001 0.000 0.898 12 Q CB 2.495 31.233 28.738 -0.001 0.000 1.301 12 Q HN -0.482 7.703 8.270 0.003 0.087 0.469 13 D N 0.560 120.958 120.400 -0.004 0.000 2.622 13 D HA -0.072 4.566 4.640 -0.003 0.000 0.227 13 D C -1.179 175.123 176.300 0.004 0.000 1.159 13 D CA -0.531 53.466 54.000 -0.004 0.000 0.865 13 D CB -0.760 40.031 40.800 -0.014 0.000 1.207 13 D HN 0.033 8.399 8.370 -0.007 0.000 0.492 14 P HA -0.144 4.289 4.420 0.021 0.000 0.272 14 P C -1.703 175.613 177.300 0.027 0.000 1.240 14 P CA -0.197 62.916 63.100 0.022 0.000 0.791 14 P CB 1.162 32.882 31.700 0.033 0.000 0.978 15 K N -0.330 120.093 120.400 0.037 0.000 2.159 15 K HA 0.240 4.584 4.320 0.040 0.000 0.266 15 K C -1.168 175.482 176.600 0.083 0.000 0.975 15 K CA -2.762 53.554 56.287 0.047 0.000 0.865 15 K CB 0.515 33.038 32.500 0.038 0.000 1.087 15 K HN 0.116 8.387 8.250 0.036 0.000 0.446 16 P HA 0.149 4.767 4.420 0.331 0.000 0.272 16 P C -1.238 176.172 177.300 0.182 0.000 1.240 16 P CA -0.373 62.880 63.100 0.254 0.000 0.791 16 P CB 1.475 33.363 31.700 0.313 0.000 0.978 17 K N -1.366 119.123 120.400 0.149 0.000 2.262 17 K HA 0.039 4.297 4.320 -0.105 0.000 0.200 17 K C 0.120 176.562 176.600 -0.263 0.000 1.058 17 K CA 0.436 56.611 56.287 -0.185 0.000 0.974 17 K CB 0.909 33.116 32.500 -0.488 0.000 0.910 17 K HN -0.029 8.431 8.250 0.349 0.000 0.484 18 F N -0.680 119.320 119.950 0.083 0.000 2.370 18 F HA 0.083 4.622 4.527 0.020 0.000 0.324 18 F C -0.238 175.649 175.800 0.146 0.000 1.116 18 F CA -0.501 57.520 58.000 0.034 0.000 1.123 18 F CB 0.992 39.901 39.000 -0.153 0.000 1.238 18 F HN -0.652 7.737 8.300 0.149 0.000 0.536 19 Q N -0.742 119.226 119.800 0.280 0.000 2.351 19 Q HA 0.178 4.656 4.340 0.230 0.000 0.273 19 Q C -0.686 175.417 176.000 0.171 0.000 1.077 19 Q CA -1.135 54.790 55.803 0.203 0.000 0.843 19 Q CB 3.367 32.178 28.738 0.122 0.000 1.367 19 Q HN 0.001 8.429 8.270 0.264 0.000 0.449 20 E N 1.417 121.704 120.200 0.144 0.000 2.414 20 E HA -0.410 4.201 4.350 0.106 -0.198 0.263 20 E C 0.756 177.387 176.600 0.051 0.000 1.000 20 E CA 1.380 57.839 56.400 0.099 0.000 0.914 20 E CB -0.256 29.500 29.700 0.092 0.000 0.948 20 E HN 0.373 8.820 8.360 0.145 0.000 0.444 21 G N 5.243 114.053 108.800 0.017 0.000 2.284 21 G HA2 -0.486 3.455 3.960 -0.032 0.000 0.230 21 G HA3 -0.486 3.472 3.960 -0.004 0.000 0.230 21 G C -0.481 174.405 174.900 -0.023 0.000 1.021 21 G CA -0.278 44.815 45.100 -0.012 0.000 0.619 21 G HN 0.846 9.027 8.290 0.009 0.115 0.510 22 E N 2.178 122.380 120.200 0.003 0.000 2.344 22 E HA -0.071 4.262 4.350 -0.028 0.000 0.270 22 E C -0.741 175.822 176.600 -0.061 0.000 1.021 22 E CA -0.722 55.674 56.400 -0.008 0.000 0.887 22 E CB 1.025 30.761 29.700 0.060 0.000 0.997 22 E HN -0.613 7.673 8.360 0.034 0.094 0.429 23 R N 5.787 126.199 120.500 -0.146 0.000 2.401 23 R HA -0.126 4.183 4.340 -0.223 -0.103 0.299 23 R C -0.691 175.487 176.300 -0.203 0.000 1.064 23 R CA 1.122 57.049 56.100 -0.290 0.000 1.000 23 R CB 0.066 30.008 30.300 -0.597 0.000 0.973 23 R HN 0.275 8.458 8.270 -0.146 0.000 0.438 24 V N -1.154 118.705 119.914 -0.092 0.000 3.160 24 V HA 0.444 4.691 4.120 0.212 0.000 0.310 24 V C -2.392 173.774 176.094 0.119 0.000 1.181 24 V CA -3.128 59.195 62.300 0.038 0.000 1.047 24 V CB 3.775 35.454 31.823 -0.240 0.000 1.068 24 V HN 0.543 8.661 8.190 -0.121 0.000 0.441 25 L N -0.854 120.390 121.223 0.034 0.000 2.280 25 L HA 0.428 4.785 4.340 0.027 0.000 0.287 25 L C -0.067 176.683 176.870 -0.200 0.000 1.023 25 L CA -1.392 53.406 54.840 -0.070 0.000 0.819 25 L CB 1.192 43.134 42.059 -0.194 0.000 1.212 25 L HN -0.204 8.012 8.230 -0.022 0.000 0.420 26 C N 4.385 123.624 119.300 -0.102 0.000 2.351 26 C HA 0.529 5.145 4.460 -0.078 -0.204 0.359 26 C C -1.276 173.695 174.990 -0.031 0.000 1.193 26 C CA -1.861 57.135 59.018 -0.037 0.000 2.270 26 C CB 2.923 30.705 27.740 0.071 0.000 2.369 26 C HN -0.074 8.155 8.230 -0.002 0.000 0.553 27 F N 3.537 123.603 119.950 0.193 0.000 2.308 27 F HA 0.150 4.817 4.527 0.234 0.000 0.370 27 F C -1.531 174.436 175.800 0.279 0.000 1.100 27 F CA -0.607 57.521 58.000 0.213 0.000 1.108 27 F CB -0.036 39.041 39.000 0.127 0.000 1.293 27 F HN 0.207 8.687 8.300 0.300 0.000 0.478 28 H N 5.055 124.354 119.070 0.382 0.000 2.472 28 H HA 0.169 4.839 4.556 0.190 0.000 0.287 28 H C -0.553 174.880 175.328 0.174 0.000 1.112 28 H CA 0.034 56.185 56.048 0.172 0.000 1.021 28 H CB 0.619 30.231 29.762 -0.250 0.000 1.635 28 H HN 0.322 8.982 8.280 0.635 0.000 0.559 29 G N 0.617 109.524 108.800 0.179 0.000 2.278 29 G HA2 -0.212 3.748 3.960 0.000 0.000 0.265 29 G HA3 -0.212 3.743 3.960 -0.008 0.000 0.265 29 G C -2.333 172.663 174.900 0.160 0.000 1.329 29 G CA -0.239 44.904 45.100 0.071 0.000 1.017 29 G HN -0.458 7.949 8.290 0.326 0.078 0.472 30 P HA 0.010 4.475 4.420 0.075 0.000 0.239 30 P C -1.496 175.867 177.300 0.105 0.000 1.184 30 P CA 0.806 63.955 63.100 0.082 0.000 0.760 30 P CB 0.391 32.113 31.700 0.036 0.000 0.884 31 L N -2.144 119.151 121.223 0.119 0.000 2.409 31 L HA 0.164 4.518 4.340 0.023 0.000 0.262 31 L C -1.630 175.174 176.870 -0.109 0.000 0.992 31 L CA -1.339 53.486 54.840 -0.025 0.000 0.817 31 L CB 3.285 45.236 42.059 -0.180 0.000 1.350 31 L HN -0.849 7.379 8.230 0.185 0.113 0.411 32 L N -0.501 120.597 121.223 -0.208 0.000 2.375 32 L HA 0.244 4.632 4.340 -0.123 -0.122 0.271 32 L C -0.488 176.149 176.870 -0.389 0.000 1.107 32 L CA -0.418 54.270 54.840 -0.252 0.000 0.806 32 L CB 1.583 43.451 42.059 -0.318 0.000 1.146 32 L HN 0.307 8.449 8.230 -0.147 0.000 0.447 33 Y N -0.313 119.968 120.300 -0.031 0.000 2.425 33 Y HA 0.275 4.876 4.550 0.084 0.000 0.344 33 Y C -0.970 174.958 175.900 0.046 0.000 0.969 33 Y CA -1.822 56.289 58.100 0.019 0.000 1.052 33 Y CB 2.891 41.302 38.460 -0.082 0.000 1.215 33 Y HN -0.184 8.209 8.280 0.189 0.000 0.451 34 E N 3.295 123.614 120.200 0.198 0.000 2.376 34 E HA -0.134 4.352 4.350 0.226 0.000 0.266 34 E C -1.909 174.773 176.600 0.136 0.000 1.009 34 E CA 1.120 57.627 56.400 0.179 0.000 0.902 34 E CB 0.903 30.694 29.700 0.153 0.000 0.972 34 E HN 0.659 9.131 8.360 0.186 0.000 0.439 35 A N 4.405 127.272 122.820 0.078 0.000 2.588 35 A HA 0.445 4.867 4.320 -0.017 -0.112 0.290 35 A C -2.747 174.796 177.584 -0.069 0.000 1.136 35 A CA -0.940 51.089 52.037 -0.014 0.000 0.681 35 A CB 4.343 23.305 19.000 -0.063 0.000 1.282 35 A HN 0.353 8.566 8.150 0.105 0.000 0.421 36 K N -1.356 118.988 120.400 -0.093 0.000 2.426 36 K HA 0.411 4.779 4.320 -0.115 -0.116 0.251 36 K C -1.369 175.155 176.600 -0.127 0.000 0.941 36 K CA -2.360 53.865 56.287 -0.103 0.000 0.808 36 K CB 3.950 36.404 32.500 -0.075 0.000 1.265 36 K HN 0.108 8.301 8.250 -0.095 0.000 0.432 37 C N 6.760 126.005 119.300 -0.092 0.000 2.667 37 C HA -0.149 4.266 4.460 -0.075 0.000 0.385 37 C C 1.215 176.188 174.990 -0.029 0.000 1.299 37 C CA 0.306 59.300 59.018 -0.041 0.000 1.554 37 C CB -1.636 26.141 27.740 0.060 0.000 2.275 37 C HN 0.161 8.345 8.230 -0.077 0.000 0.588 38 V N 8.332 128.187 119.914 -0.100 0.000 2.346 38 V HA -0.236 3.848 4.120 -0.060 0.000 0.244 38 V C -0.128 176.022 176.094 0.093 0.000 1.037 38 V CA 2.645 64.913 62.300 -0.054 0.000 1.029 38 V CB 0.297 32.009 31.823 -0.186 0.000 0.663 38 V HN 1.068 9.049 8.190 -0.196 0.091 0.454 39 K N -3.728 116.751 120.400 0.131 0.000 2.522 39 K HA 0.277 4.719 4.320 0.203 0.000 0.275 39 K C -2.044 174.754 176.600 0.330 0.000 1.006 39 K CA -1.567 54.861 56.287 0.235 0.000 0.890 39 K CB 4.083 36.779 32.500 0.327 0.000 1.475 39 K HN -0.714 7.566 8.250 0.050 0.000 0.441 40 V N -0.544 119.567 119.914 0.329 0.000 2.462 40 V HA 0.241 4.599 4.120 0.139 -0.156 0.288 40 V C -1.049 175.093 176.094 0.080 0.000 1.020 40 V CA -0.890 61.512 62.300 0.171 0.000 0.857 40 V CB 1.210 33.090 31.823 0.095 0.000 1.013 40 V HN 0.265 8.625 8.190 0.284 0.000 0.431 41 A N 7.885 130.714 122.820 0.015 0.000 2.322 41 A HA 0.586 4.829 4.320 -0.128 0.000 0.327 41 A C -2.444 175.007 177.584 -0.222 0.000 1.134 41 A CA -1.519 50.399 52.037 -0.198 0.000 0.831 41 A CB 2.942 21.613 19.000 -0.548 0.000 1.288 41 A HN 0.044 8.301 8.150 0.177 0.000 0.472 42 I N -0.337 120.123 120.570 -0.183 0.000 2.512 42 I HA 0.800 5.053 4.170 -0.132 -0.163 0.287 42 I C -0.844 175.200 176.117 -0.121 0.000 1.069 42 I CA -0.490 60.730 61.300 -0.133 0.000 1.056 42 I CB 3.020 40.970 38.000 -0.084 0.000 1.229 42 I HN 0.230 8.334 8.210 -0.176 0.000 0.429 43 K N 5.771 126.108 120.400 -0.105 0.000 2.614 43 K HA 0.186 4.460 4.320 -0.076 0.000 0.293 43 K C -1.691 174.874 176.600 -0.057 0.000 1.045 43 K CA -1.066 55.167 56.287 -0.090 0.000 0.880 43 K CB 3.875 36.298 32.500 -0.128 0.000 1.552 43 K HN 0.391 8.585 8.250 -0.093 0.000 0.404 44 D N -0.389 119.983 120.400 -0.047 0.000 2.782 44 D HA -0.259 4.366 4.640 -0.024 0.000 0.231 44 D C -1.294 174.999 176.300 -0.012 0.000 1.163 44 D CA 1.503 55.487 54.000 -0.026 0.000 0.680 44 D CB -0.690 40.096 40.800 -0.023 0.000 1.062 44 D HN -0.029 8.309 8.370 -0.053 0.000 0.425 45 K N -5.982 114.410 120.400 -0.013 0.000 3.117 45 K HA -0.302 4.017 4.320 -0.003 0.000 0.269 45 K C -1.785 174.823 176.600 0.013 0.000 1.098 45 K CA 0.801 57.087 56.287 -0.000 0.000 0.785 45 K CB -1.320 31.183 32.500 0.004 0.000 1.242 45 K HN 0.342 8.550 8.250 -0.023 0.029 0.491 46 Q N -4.225 115.580 119.800 0.008 0.000 2.391 46 Q HA 0.226 4.597 4.340 0.051 0.000 0.279 46 Q C -2.009 174.003 176.000 0.019 0.000 1.028 46 Q CA -1.328 54.495 55.803 0.033 0.000 0.836 46 Q CB 3.745 32.511 28.738 0.046 0.000 1.414 46 Q HN 0.050 8.187 8.270 -0.011 0.126 0.397 47 V N 2.709 122.659 119.914 0.061 0.000 2.394 47 V HA 0.286 4.469 4.120 -0.086 -0.114 0.282 47 V C -0.683 175.429 176.094 0.030 0.000 1.031 47 V CA -0.425 61.875 62.300 -0.001 0.000 0.881 47 V CB 0.950 32.810 31.823 0.061 0.000 0.982 47 V HN 0.493 8.749 8.190 0.111 0.000 0.451 48 K N 5.118 125.430 120.400 -0.146 0.000 2.313 48 K HA 0.759 5.441 4.320 0.391 -0.128 0.235 48 K C -1.112 175.413 176.600 -0.126 0.000 1.035 48 K CA -2.317 54.036 56.287 0.110 0.000 0.868 48 K CB 4.111 36.747 32.500 0.227 0.000 1.232 48 K HN 0.766 8.778 8.250 -0.221 0.105 0.459 49 Y N -3.994 116.620 120.300 0.523 0.000 2.358 49 Y HA 0.154 5.189 4.550 0.532 -0.165 0.324 49 Y C -0.662 175.242 175.900 0.006 0.000 1.123 49 Y CA -1.597 56.719 58.100 0.360 0.000 1.067 49 Y CB 2.528 41.076 38.460 0.147 0.000 1.230 49 Y HN 0.841 9.480 8.280 0.764 0.099 0.429 50 F N 5.979 125.479 119.950 -0.752 0.000 2.504 50 F HA -0.013 3.491 4.527 -1.706 0.000 0.365 50 F C -1.678 173.784 175.800 -0.563 0.000 1.140 50 F CA -0.863 56.329 58.000 -1.346 0.000 1.077 50 F CB -0.211 37.822 39.000 -1.611 0.000 1.106 50 F HN 0.093 8.112 8.300 -0.279 0.114 0.578 51 I N 6.627 126.770 120.570 -0.712 0.000 2.662 51 I HA -0.016 4.024 4.170 -0.464 -0.148 0.291 51 I C -1.109 174.458 176.117 -0.917 0.000 1.046 51 I CA -1.592 59.317 61.300 -0.650 0.000 1.361 51 I CB 0.479 38.173 38.000 -0.510 0.000 1.429 51 I HN -0.418 7.446 8.210 -0.576 0.000 0.558 52 H N 5.943 124.575 119.070 -0.730 0.000 2.854 52 H HA 0.320 4.654 4.556 -0.759 -0.234 0.275 52 H C -1.276 173.837 175.328 -0.359 0.000 1.198 52 H CA -2.095 53.582 56.048 -0.619 0.000 1.489 52 H CB 1.131 30.612 29.762 -0.470 0.000 1.519 52 H HN -0.277 7.766 8.280 -0.395 0.000 0.503 53 Y N 6.618 126.587 120.300 -0.553 0.000 2.852 53 Y HA -0.187 4.188 4.550 -0.292 0.000 0.343 53 Y C 0.560 176.144 175.900 -0.527 0.000 1.280 53 Y CA 0.643 58.480 58.100 -0.438 0.000 1.604 53 Y CB -1.712 36.521 38.460 -0.379 0.000 1.216 53 Y HN 0.494 8.199 8.280 -0.958 0.000 0.541 54 S N 5.126 120.750 115.700 -0.126 0.000 2.368 54 S HA -0.322 4.077 4.470 -0.118 0.000 0.225 54 S C 1.572 176.125 174.600 -0.079 0.000 1.030 54 S CA 2.885 61.030 58.200 -0.091 0.000 0.999 54 S CB 0.477 63.674 63.200 -0.004 0.000 0.844 54 S HN -0.377 7.927 8.310 -0.010 0.000 0.459 55 G N 1.025 109.769 108.800 -0.094 0.000 2.732 55 G HA2 -0.303 3.536 3.960 -0.203 0.000 0.222 55 G HA3 -0.303 3.470 3.960 -0.313 0.000 0.222 55 G C -0.726 174.046 174.900 -0.212 0.000 1.203 55 G CA 1.589 46.556 45.100 -0.222 0.000 0.780 55 G HN 0.095 8.355 8.290 -0.049 0.000 0.621 56 W N -0.185 121.037 121.300 -0.129 0.000 2.785 56 W HA 0.187 4.780 4.660 -0.112 0.000 0.333 56 W C -1.237 175.158 176.519 -0.207 0.000 1.062 56 W CA -1.662 55.587 57.345 -0.160 0.000 1.233 56 W CB 1.473 30.806 29.460 -0.212 0.000 1.413 56 W HN -0.566 7.588 8.180 -0.044 0.000 0.489 57 N N 2.023 120.789 118.700 0.109 0.000 2.458 57 N HA -0.166 4.648 4.740 0.124 0.000 0.258 57 N C 0.340 175.840 175.510 -0.017 0.000 1.219 57 N CA 0.748 53.841 53.050 0.072 0.000 0.902 57 N CB 0.377 38.913 38.487 0.082 0.000 1.076 57 N HN 0.075 8.555 8.380 0.167 0.000 0.455 58 K N -1.094 119.336 120.400 0.050 0.000 3.177 58 K HA -0.456 4.053 4.320 0.048 -0.160 0.266 58 K C -0.285 176.203 176.600 -0.186 0.000 0.937 58 K CA 1.014 57.290 56.287 -0.018 0.000 0.702 58 K CB -1.691 30.804 32.500 -0.009 0.000 1.365 58 K HN 0.403 8.815 8.250 0.270 0.000 0.466 59 N N 0.065 118.641 118.700 -0.207 0.000 2.895 59 N HA -0.133 4.131 4.740 -0.793 0.000 0.277 59 N C 0.210 175.657 175.510 -0.105 0.000 1.185 59 N CA -0.232 52.599 53.050 -0.365 0.000 1.106 59 N CB -0.841 37.584 38.487 -0.104 0.000 1.422 59 N HN -0.359 7.950 8.380 -0.171 -0.032 0.521 60 W N -2.425 118.920 121.300 0.075 0.000 6.554 60 W HA -0.383 4.325 4.660 0.080 0.000 0.398 60 W C -1.722 174.837 176.519 0.067 0.000 1.492 60 W CA 0.259 57.651 57.345 0.079 0.000 1.078 60 W CB -3.412 26.098 29.460 0.082 0.000 2.653 60 W HN -0.185 7.622 8.180 -0.567 0.033 1.591 61 D N -1.981 118.496 120.400 0.129 0.000 2.631 61 D HA -0.252 4.194 4.640 -0.323 0.000 0.225 61 D C -0.040 176.320 176.300 0.101 0.000 1.189 61 D CA 2.176 56.141 54.000 -0.059 0.000 0.871 61 D CB 0.113 40.855 40.800 -0.097 0.000 1.224 61 D HN -0.348 8.052 8.370 0.072 0.013 0.510 62 E N -1.074 119.093 120.200 -0.055 0.000 2.413 62 E HA 0.137 4.649 4.350 0.270 0.000 0.277 62 E C -1.516 175.133 176.600 0.082 0.000 0.958 62 E CA -1.393 55.085 56.400 0.130 0.000 0.779 62 E CB 1.824 31.626 29.700 0.169 0.000 1.278 62 E HN 0.044 8.180 8.360 -0.373 0.000 0.456 63 W N -0.079 121.351 121.300 0.217 0.000 2.315 63 W HA 0.024 4.850 4.660 0.276 0.000 0.316 63 W C 0.056 176.669 176.519 0.157 0.000 1.211 63 W CA 0.228 57.699 57.345 0.210 0.000 1.201 63 W CB 1.002 30.558 29.460 0.161 0.000 1.184 63 W HN 0.139 8.631 8.180 0.520 0.000 0.544 64 V N -1.737 118.421 119.914 0.406 0.000 2.962 64 V HA 0.659 4.954 4.120 0.290 0.000 0.313 64 V C -2.071 174.261 176.094 0.396 0.000 1.099 64 V CA -4.752 57.738 62.300 0.317 0.000 0.971 64 V CB 2.660 34.604 31.823 0.201 0.000 1.028 64 V HN -0.017 8.436 8.190 0.438 0.000 0.430 65 P HA 0.225 5.007 4.420 0.360 -0.145 0.296 65 P C -0.706 176.859 177.300 0.441 0.000 1.295 65 P CA -0.260 63.051 63.100 0.352 0.000 0.754 65 P CB 1.360 33.202 31.700 0.237 0.000 1.311 66 E N -1.644 118.827 120.200 0.452 0.000 2.447 66 E HA -0.142 4.371 4.350 0.272 0.000 0.195 66 E C 0.362 177.133 176.600 0.285 0.000 1.028 66 E CA 1.493 58.150 56.400 0.428 0.000 0.876 66 E CB 0.262 30.275 29.700 0.522 0.000 0.885 66 E HN 0.134 8.721 8.360 0.379 0.000 0.500 67 S N -3.501 112.338 115.700 0.232 0.000 2.503 67 S HA -0.114 4.482 4.470 0.210 0.000 0.217 67 S C 0.941 175.673 174.600 0.221 0.000 0.999 67 S CA 1.977 60.295 58.200 0.197 0.000 0.914 67 S CB -0.208 63.079 63.200 0.144 0.000 0.782 67 S HN 0.103 8.509 8.310 0.234 0.045 0.520 68 R N -0.788 119.845 120.500 0.222 0.000 2.297 68 R HA -0.077 4.574 4.340 0.519 0.000 0.197 68 R C -1.654 174.766 176.300 0.200 0.000 0.943 68 R CA 1.239 57.535 56.100 0.328 0.000 1.038 68 R CB 0.703 31.168 30.300 0.275 0.000 0.957 68 R HN 0.037 8.393 8.270 0.202 0.035 0.484 69 V N -2.272 117.624 119.914 -0.030 0.000 2.547 69 V HA 0.472 4.614 4.120 -0.295 -0.199 0.299 69 V C -1.031 174.884 176.094 -0.298 0.000 1.040 69 V CA -1.691 60.378 62.300 -0.386 0.000 0.913 69 V CB 1.832 33.059 31.823 -0.994 0.000 0.992 69 V HN -0.726 7.415 8.190 0.016 0.059 0.449 70 L N 3.728 124.806 121.223 -0.243 0.000 2.313 70 L HA 0.358 4.831 4.340 0.221 0.000 0.268 70 L C 0.524 177.536 176.870 0.236 0.000 1.010 70 L CA -1.762 53.111 54.840 0.054 0.000 0.814 70 L CB 1.822 43.877 42.059 -0.007 0.000 1.304 70 L HN -0.278 7.775 8.230 -0.294 0.000 0.441 71 K N -0.758 119.876 120.400 0.390 0.000 2.505 71 K HA -0.061 4.620 4.320 0.602 0.000 0.192 71 K C -0.940 175.834 176.600 0.290 0.000 1.025 71 K CA -0.574 55.950 56.287 0.394 0.000 1.086 71 K CB -0.602 32.030 32.500 0.220 0.000 0.840 71 K HN 0.339 8.763 8.250 0.290 0.000 0.514 72 Y N -4.282 116.053 120.300 0.059 0.000 3.305 72 Y HA -0.356 4.186 4.550 -0.014 0.000 0.212 72 Y C -1.659 174.253 175.900 0.019 0.000 1.248 72 Y CA 0.002 58.110 58.100 0.012 0.000 1.359 72 Y CB -1.300 37.161 38.460 0.001 0.000 1.407 72 Y HN -0.246 8.032 8.280 0.175 0.107 0.572 73 V N -8.366 111.587 119.914 0.065 0.000 2.966 73 V HA 0.233 4.404 4.120 0.085 0.000 0.317 73 V C 0.636 176.718 176.094 -0.021 0.000 1.070 73 V CA -2.460 59.868 62.300 0.047 0.000 1.008 73 V CB 1.383 33.238 31.823 0.054 0.000 1.070 73 V HN -0.804 7.407 8.190 0.050 0.009 0.457 74 D N 2.658 123.054 120.400 -0.007 0.000 2.303 74 D HA -0.456 4.160 4.640 -0.040 0.000 0.190 74 D C 1.705 177.983 176.300 -0.038 0.000 1.011 74 D CA 4.723 58.708 54.000 -0.026 0.000 0.860 74 D CB -0.926 39.869 40.800 -0.008 0.000 0.961 74 D HN 0.381 8.761 8.370 0.017 0.000 0.453 75 T N 0.763 115.307 114.554 -0.017 0.000 2.592 75 T HA -0.395 3.948 4.350 -0.012 0.000 0.267 75 T C 1.852 176.537 174.700 -0.026 0.000 1.060 75 T CA 4.306 66.399 62.100 -0.012 0.000 1.167 75 T CB -0.301 68.571 68.868 0.007 0.000 0.863 75 T HN -0.053 8.185 8.240 -0.005 0.000 0.431 76 N N 0.601 119.281 118.700 -0.032 0.000 2.094 76 N HA -0.262 4.468 4.740 -0.018 0.000 0.191 76 N C 2.145 177.577 175.510 -0.129 0.000 1.023 76 N CA 2.793 55.808 53.050 -0.059 0.000 0.857 76 N CB -0.574 37.874 38.487 -0.064 0.000 1.013 76 N HN -0.669 7.701 8.380 -0.017 0.000 0.426 77 L N 0.403 121.522 121.223 -0.174 0.000 2.042 77 L HA -0.337 3.823 4.340 -0.301 0.000 0.210 77 L C 2.359 179.150 176.870 -0.131 0.000 1.076 77 L CA 3.007 57.718 54.840 -0.214 0.000 0.749 77 L CB -0.420 41.517 42.059 -0.203 0.000 0.893 77 L HN 0.517 8.463 8.230 -0.150 0.194 0.432 78 Q N -3.409 116.341 119.800 -0.084 0.000 2.197 78 Q HA -0.438 3.868 4.340 -0.056 0.000 0.211 78 Q C 2.600 178.570 176.000 -0.050 0.000 0.993 78 Q CA 3.287 59.057 55.803 -0.055 0.000 0.883 78 Q CB -0.739 27.980 28.738 -0.032 0.000 0.916 78 Q HN 0.248 8.392 8.270 -0.076 0.080 0.418 79 K N -0.466 119.907 120.400 -0.046 0.000 2.017 79 K HA -0.216 4.220 4.320 -0.010 -0.122 0.207 79 K C 1.675 178.243 176.600 -0.054 0.000 1.035 79 K CA 2.315 58.589 56.287 -0.022 0.000 0.947 79 K CB -0.262 32.254 32.500 0.026 0.000 0.749 79 K HN -0.589 7.509 8.250 -0.053 0.120 0.443 80 Q N -0.249 119.490 119.800 -0.103 0.000 2.250 80 Q HA -0.518 3.739 4.340 -0.140 0.000 0.215 80 Q C 2.354 178.276 176.000 -0.130 0.000 1.002 80 Q CA 3.417 59.131 55.803 -0.148 0.000 0.910 80 Q CB -0.048 28.552 28.738 -0.230 0.000 0.939 80 Q HN -0.357 7.845 8.270 -0.114 0.000 0.416 81 R N -3.489 116.940 120.500 -0.119 0.000 2.066 81 R HA -0.231 4.030 4.340 -0.131 0.000 0.224 81 R C 1.707 177.957 176.300 -0.084 0.000 1.122 81 R CA 3.265 59.299 56.100 -0.110 0.000 0.974 81 R CB -0.756 29.484 30.300 -0.100 0.000 0.871 81 R HN 0.172 8.341 8.270 -0.117 0.031 0.435 82 E N 1.493 121.658 120.200 -0.059 0.000 2.130 82 E HA -0.279 4.047 4.350 -0.041 0.000 0.196 82 E C 2.415 178.995 176.600 -0.032 0.000 0.998 82 E CA 2.630 59.007 56.400 -0.039 0.000 0.806 82 E CB -0.857 28.830 29.700 -0.022 0.000 0.738 82 E HN -0.485 7.763 8.360 -0.059 0.077 0.459 83 L N -1.126 120.079 121.223 -0.029 0.000 2.049 83 L HA -0.296 4.045 4.340 0.002 0.000 0.203 83 L C 2.156 179.010 176.870 -0.026 0.000 1.074 83 L CA 2.736 57.569 54.840 -0.011 0.000 0.749 83 L CB -0.282 41.783 42.059 0.011 0.000 0.907 83 L HN 0.054 8.245 8.230 -0.037 0.017 0.439 84 Q N -2.208 117.547 119.800 -0.075 0.000 2.248 84 Q HA -0.418 3.860 4.340 -0.103 0.000 0.208 84 Q C 2.084 177.985 176.000 -0.164 0.000 0.984 84 Q CA 3.311 59.015 55.803 -0.165 0.000 0.875 84 Q CB 0.118 28.685 28.738 -0.284 0.000 0.910 84 Q HN -0.420 7.799 8.270 -0.087 0.000 0.433 85 K N -4.678 115.657 120.400 -0.109 0.000 2.242 85 K HA -0.048 4.208 4.320 -0.107 0.000 0.200 85 K C 1.463 178.033 176.600 -0.051 0.000 1.050 85 K CA 1.395 57.629 56.287 -0.088 0.000 0.981 85 K CB -0.026 32.427 32.500 -0.077 0.000 0.795 85 K HN -0.194 7.969 8.250 -0.093 0.032 0.477 86 A N 0.154 122.953 122.820 -0.034 0.000 1.908 86 A HA -0.196 4.113 4.320 -0.017 0.000 0.218 86 A C 0.706 178.286 177.584 -0.005 0.000 1.181 86 A CA 2.138 54.166 52.037 -0.015 0.000 0.627 86 A CB 0.116 19.112 19.000 -0.006 0.000 0.818 86 A HN -0.139 7.795 8.150 -0.038 0.194 0.445 87 N N -2.019 116.684 118.700 0.006 0.000 2.617 87 N HA 0.198 4.947 4.740 0.016 0.000 0.263 87 N C -1.046 174.489 175.510 0.041 0.000 1.074 87 N CA -0.391 52.675 53.050 0.025 0.000 0.841 87 N CB 1.045 39.557 38.487 0.041 0.000 1.221 87 N HN -0.278 8.097 8.380 0.003 0.007 0.529 88 Q N 2.489 122.298 119.800 0.015 0.000 2.013 88 Q HA -0.160 4.167 4.340 -0.021 0.000 0.195 88 Q C 1.460 177.495 176.000 0.057 0.000 0.974 88 Q CA 3.368 59.175 55.803 0.006 0.000 0.826 88 Q CB 0.416 29.139 28.738 -0.026 0.000 0.895 88 Q HN 0.344 8.616 8.270 0.004 0.000 0.448 89 E N 0.017 120.241 120.200 0.040 0.000 2.045 89 E HA -0.530 3.847 4.350 0.044 0.000 0.212 89 E C 2.381 179.024 176.600 0.072 0.000 1.039 89 E CA 3.393 59.822 56.400 0.047 0.000 0.860 89 E CB -1.132 28.587 29.700 0.031 0.000 0.776 89 E HN 0.362 8.736 8.360 0.023 0.000 0.467 90 Q N -2.992 116.848 119.800 0.066 0.000 2.082 90 Q HA -0.334 4.233 4.340 0.046 -0.199 0.211 90 Q C 1.974 178.028 176.000 0.091 0.000 1.002 90 Q CA 2.834 58.675 55.803 0.063 0.000 0.868 90 Q CB -0.414 28.353 28.738 0.049 0.000 0.931 90 Q HN 0.275 8.577 8.270 0.052 0.000 0.414 91 Y N -1.268 119.029 120.300 -0.005 0.000 2.207 91 Y HA -0.325 4.241 4.550 0.026 0.000 0.287 91 Y C 1.030 176.931 175.900 0.000 0.000 1.156 91 Y CA 2.594 60.688 58.100 -0.009 0.000 1.182 91 Y CB 0.232 38.650 38.460 -0.071 0.000 0.979 91 Y HN -0.827 7.577 8.280 0.207 0.000 0.521 92 A N -2.884 120.076 122.820 0.234 0.000 1.897 92 A HA -0.262 4.164 4.320 0.177 0.000 0.215 92 A C 0.278 177.921 177.584 0.098 0.000 1.181 92 A CA 1.169 53.295 52.037 0.148 0.000 0.620 92 A CB -0.060 18.994 19.000 0.090 0.000 0.821 92 A HN -0.075 8.075 8.150 0.196 0.118 0.443 93 E N -1.857 118.391 120.200 0.080 0.000 2.708 93 E HA -0.426 3.965 4.350 0.067 0.000 0.260 93 E C 1.151 177.795 176.600 0.073 0.000 0.937 93 E CA 1.527 57.967 56.400 0.066 0.000 0.953 93 E CB -0.042 29.686 29.700 0.048 0.000 0.915 93 E HN -0.178 8.054 8.360 0.082 0.178 0.487 94 G N 4.482 113.341 108.800 0.098 0.000 2.527 94 G HA2 -0.355 3.692 3.960 0.145 0.000 0.218 94 G HA3 -0.355 3.686 3.960 0.135 0.000 0.218 94 G C -0.612 174.428 174.900 0.234 0.000 1.177 94 G CA -0.141 45.047 45.100 0.147 0.000 0.695 94 G HN 0.295 8.640 8.290 0.092 0.000 0.517 95 K N 1.646 122.145 120.400 0.166 0.000 2.319 95 K HA -0.072 4.460 4.320 0.354 0.000 0.265 95 K C -0.462 176.290 176.600 0.253 0.000 1.000 95 K CA -0.059 56.337 56.287 0.182 0.000 0.943 95 K CB 0.637 33.115 32.500 -0.036 0.000 0.950 95 K HN -0.303 7.919 8.250 0.101 0.088 0.485 96 M N 4.213 124.040 119.600 0.379 0.000 2.111 96 M HA 0.064 4.659 4.480 0.191 0.000 0.351 96 M C -0.213 176.196 176.300 0.182 0.000 1.214 96 M CA -0.734 54.721 55.300 0.259 0.000 1.120 96 M CB 0.164 32.922 32.600 0.263 0.000 1.443 96 M HN 0.108 8.768 8.290 0.617 0.000 0.429 97 R N 4.095 124.665 120.500 0.118 0.000 3.016 97 R HA -0.074 4.309 4.340 0.072 0.000 0.285 97 R C -0.500 175.847 176.300 0.078 0.000 1.041 97 R CA 0.489 56.638 56.100 0.081 0.000 1.196 97 R CB 0.440 30.775 30.300 0.058 0.000 1.160 97 R HN 0.358 8.694 8.270 0.111 0.000 0.530 98 G N -1.826 107.008 108.800 0.056 0.000 2.293 98 G HA2 -0.247 3.737 3.960 0.040 0.000 0.282 98 G HA3 -0.247 3.748 3.960 0.059 0.000 0.282 98 G C -1.649 173.275 174.900 0.040 0.000 1.299 98 G CA -0.857 44.272 45.100 0.049 0.000 1.018 98 G HN 0.101 8.418 8.290 0.045 0.000 0.478 99 A N -1.486 121.356 122.820 0.037 0.000 2.640 99 A HA -0.245 4.091 4.320 0.026 0.000 0.300 99 A C 0.088 177.683 177.584 0.019 0.000 1.499 99 A CA 0.180 52.234 52.037 0.029 0.000 0.759 99 A CB -1.089 17.931 19.000 0.034 0.000 1.048 99 A HN -0.067 8.107 8.150 0.038 0.000 0.450 100 A N 0.000 122.830 122.820 0.017 0.000 2.254 100 A HA 0.000 4.325 4.320 0.009 0.000 0.244 100 A CA 0.000 52.044 52.037 0.011 0.000 0.836 100 A CB 0.000 19.007 19.000 0.012 0.000 0.831 100 A HN 0.000 8.159 8.150 0.020 0.003 0.486