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 2jtg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVQSCSAYGC KNRYDKDKPV SFHKFPLTRP SLCKEWEAAV RRKNFKPTKY DATA SEQUENCE SSICSEHFTP DCFKRECNNK LLKENAVPTI FLELVPR 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 4.533 4.480 0.089 0.000 0.227 1 M C 0.000 176.325 176.300 0.042 0.000 1.140 1 M CA 0.000 55.337 55.300 0.061 0.000 0.988 1 M CB 0.000 32.629 32.600 0.048 0.000 1.302 2 V N 0.544 120.487 119.914 0.049 0.000 3.176 2 V HA 0.203 4.334 4.120 0.019 0.000 0.332 2 V C -1.237 174.842 176.094 -0.025 0.000 1.414 2 V CA -0.304 62.018 62.300 0.036 0.000 1.133 2 V CB 0.068 31.932 31.823 0.068 0.000 1.088 2 V HN -0.293 8.018 8.190 0.078 -0.075 0.473 3 Q N -0.938 118.798 119.800 -0.106 0.000 2.616 3 Q HA 0.029 4.206 4.340 -0.273 0.000 0.254 3 Q C -1.941 173.937 176.000 -0.203 0.000 0.975 3 Q CA -0.161 55.427 55.803 -0.357 0.000 0.976 3 Q CB 3.273 31.440 28.738 -0.951 0.000 1.594 3 Q HN -0.593 7.596 8.270 -0.023 0.067 0.425 4 S N 2.986 118.638 115.700 -0.081 0.000 2.713 4 S HA 0.243 4.854 4.470 0.235 0.000 0.283 4 S C -0.820 174.035 174.600 0.424 0.000 1.161 4 S CA -1.003 57.303 58.200 0.178 0.000 0.999 4 S CB 1.876 65.162 63.200 0.142 0.000 1.039 4 S HN 0.082 8.309 8.310 -0.140 0.000 0.548 5 C N 0.163 119.730 119.300 0.446 0.000 3.285 5 C HA 0.335 5.083 4.460 0.480 0.000 0.320 5 C C -0.206 174.990 174.990 0.343 0.000 1.411 5 C CA -1.746 57.533 59.018 0.435 0.000 1.429 5 C CB 2.474 30.428 27.740 0.356 0.000 1.812 5 C HN 0.188 8.631 8.230 0.356 0.000 0.454 6 S N 1.298 117.165 115.700 0.280 0.000 2.357 6 S HA -0.187 4.501 4.470 0.363 0.000 0.221 6 S C 0.635 175.265 174.600 0.051 0.000 1.031 6 S CA 2.229 60.563 58.200 0.225 0.000 0.982 6 S CB 0.576 63.925 63.200 0.249 0.000 0.853 6 S HN 0.048 8.504 8.310 0.244 0.000 0.458 7 A N 1.558 124.359 122.820 -0.033 0.000 2.567 7 A HA -0.298 3.847 4.320 -0.292 0.000 0.263 7 A C -0.879 176.762 177.584 0.095 0.000 1.030 7 A CA 0.519 52.490 52.037 -0.111 0.000 0.833 7 A CB -0.337 18.560 19.000 -0.173 0.000 0.924 7 A HN -0.877 7.263 8.150 -0.018 0.000 0.518 8 Y N 7.330 127.608 120.300 -0.037 0.000 2.805 8 Y HA -0.352 4.176 4.550 -0.036 0.000 0.331 8 Y C 1.157 177.090 175.900 0.056 0.000 1.241 8 Y CA 1.255 59.349 58.100 -0.010 0.000 1.546 8 Y CB 0.421 38.865 38.460 -0.028 0.000 1.248 8 Y HN 0.233 8.607 8.280 0.156 0.000 0.559 9 G N 5.355 113.901 108.800 -0.424 0.000 2.395 9 G HA2 -0.499 3.304 3.960 -0.262 0.000 0.300 9 G HA3 -0.499 3.176 3.960 -0.476 0.000 0.300 9 G C -0.105 174.756 174.900 -0.065 0.000 0.998 9 G CA 0.346 45.250 45.100 -0.326 0.000 1.046 9 G HN 0.274 8.316 8.290 -0.414 0.000 0.513 10 C N -1.643 117.687 119.300 0.049 0.000 2.656 10 C HA -0.179 4.385 4.460 0.172 0.000 0.391 10 C C 0.777 175.836 174.990 0.115 0.000 1.300 10 C CA -0.170 58.937 59.018 0.148 0.000 2.302 10 C CB 1.781 29.668 27.740 0.245 0.000 2.655 10 C HN -0.213 8.050 8.230 0.055 0.000 0.656 11 K N 4.028 124.501 120.400 0.121 0.000 2.514 11 K HA 0.257 4.626 4.320 0.081 0.000 0.207 11 K C -0.914 175.752 176.600 0.109 0.000 1.035 11 K CA -1.192 55.150 56.287 0.092 0.000 1.113 11 K CB -0.184 32.355 32.500 0.065 0.000 0.846 11 K HN 0.537 8.876 8.250 0.148 0.000 0.491 12 N N -1.399 117.392 118.700 0.151 0.000 2.371 12 N HA -0.165 4.891 4.740 0.130 -0.238 0.243 12 N C -1.049 174.617 175.510 0.260 0.000 1.287 12 N CA -0.245 52.929 53.050 0.206 0.000 0.911 12 N CB 0.957 39.622 38.487 0.297 0.000 1.142 12 N HN -0.776 7.624 8.380 0.168 0.081 0.451 13 R N -3.310 117.375 120.500 0.307 0.000 2.792 13 R HA 0.163 4.630 4.340 0.213 0.000 0.285 13 R C -1.659 174.804 176.300 0.272 0.000 1.207 13 R CA -0.604 55.635 56.100 0.232 0.000 1.091 13 R CB 1.719 32.095 30.300 0.126 0.000 1.263 13 R HN 0.086 8.559 8.270 0.338 0.000 0.403 14 Y N 6.169 126.511 120.300 0.069 0.000 2.530 14 Y HA -0.052 4.570 4.550 0.120 0.000 0.340 14 Y C -1.815 174.087 175.900 0.003 0.000 1.247 14 Y CA -0.412 57.701 58.100 0.022 0.000 1.727 14 Y CB -1.296 37.066 38.460 -0.163 0.000 1.613 14 Y HN 0.348 8.759 8.280 0.219 0.000 0.464 15 D N 5.304 125.610 120.400 -0.156 0.000 2.269 15 D HA 0.184 4.685 4.640 -0.232 0.000 0.244 15 D C -0.444 175.696 176.300 -0.266 0.000 0.992 15 D CA -1.562 52.317 54.000 -0.201 0.000 0.894 15 D CB 2.848 43.605 40.800 -0.072 0.000 1.248 15 D HN -0.562 7.765 8.370 -0.023 0.029 0.468 16 K N 2.073 122.335 120.400 -0.229 0.000 2.211 16 K HA -0.221 3.953 4.320 -0.242 0.000 0.204 16 K C 0.576 177.111 176.600 -0.110 0.000 1.047 16 K CA 2.062 58.239 56.287 -0.184 0.000 0.935 16 K CB -0.184 32.239 32.500 -0.129 0.000 0.728 16 K HN 0.352 8.485 8.250 -0.195 0.000 0.452 17 D N -0.263 120.089 120.400 -0.080 0.000 2.146 17 D HA 0.009 4.627 4.640 -0.037 0.000 0.209 17 D C 0.433 176.717 176.300 -0.026 0.000 0.973 17 D CA 1.739 55.714 54.000 -0.042 0.000 0.860 17 D CB 0.769 41.552 40.800 -0.028 0.000 1.015 17 D HN -0.454 8.225 8.370 -0.086 -0.361 0.465 18 K N 0.584 120.972 120.400 -0.020 0.000 2.351 18 K HA 0.065 4.398 4.320 0.021 0.000 0.287 18 K C -1.316 175.299 176.600 0.025 0.000 1.068 18 K CA -1.301 54.995 56.287 0.014 0.000 0.998 18 K CB 0.597 33.121 32.500 0.040 0.000 0.968 18 K HN -0.068 8.163 8.250 -0.032 0.000 0.464 19 P HA 0.015 4.453 4.420 0.030 0.000 0.269 19 P C -1.745 175.592 177.300 0.062 0.000 1.601 19 P CA -0.505 62.619 63.100 0.040 0.000 0.831 19 P CB -1.243 30.477 31.700 0.034 0.000 1.688 20 V N 0.944 120.925 119.914 0.112 0.000 2.614 20 V HA -0.114 4.031 4.120 0.042 0.000 0.291 20 V C -0.728 175.488 176.094 0.203 0.000 1.049 20 V CA -0.625 61.749 62.300 0.125 0.000 1.038 20 V CB 1.116 33.044 31.823 0.176 0.000 0.980 20 V HN -0.363 7.757 8.190 0.120 0.142 0.481 21 S N 8.469 124.174 115.700 0.008 0.000 2.664 21 S HA 0.305 4.870 4.470 0.157 0.000 0.304 21 S C -1.584 172.957 174.600 -0.098 0.000 1.099 21 S CA -1.337 56.853 58.200 -0.017 0.000 1.003 21 S CB 2.214 65.249 63.200 -0.274 0.000 1.092 21 S HN 0.910 9.158 8.310 -0.104 0.000 0.525 22 F N -2.038 117.728 119.950 -0.306 0.000 2.576 22 F HA 0.555 5.252 4.527 0.067 -0.130 0.313 22 F C -0.211 175.356 175.800 -0.389 0.000 1.078 22 F CA -0.773 57.123 58.000 -0.173 0.000 0.921 22 F CB 4.459 43.373 39.000 -0.143 0.000 1.232 22 F HN 0.186 8.445 8.300 -0.068 0.000 0.459 23 H N -1.224 117.941 119.070 0.159 0.000 2.865 23 H HA 0.430 5.062 4.556 0.126 0.000 0.372 23 H C -1.105 174.388 175.328 0.275 0.000 1.173 23 H CA -1.488 54.666 56.048 0.175 0.000 1.147 23 H CB 3.744 33.609 29.762 0.172 0.000 1.805 23 H HN 1.090 9.486 8.280 0.380 0.111 0.553 24 K N 0.148 120.774 120.400 0.377 0.000 2.123 24 K HA 0.202 4.889 4.320 0.404 -0.125 0.259 24 K C -0.302 176.550 176.600 0.421 0.000 0.960 24 K CA -1.777 54.728 56.287 0.363 0.000 0.872 24 K CB 1.563 34.194 32.500 0.217 0.000 1.079 24 K HN 0.343 8.775 8.250 0.304 0.000 0.440 25 F N 4.246 124.431 119.950 0.392 0.000 2.569 25 F HA -0.079 4.676 4.527 0.379 0.000 0.395 25 F C -0.655 175.118 175.800 -0.044 0.000 1.028 25 F CA 0.385 58.539 58.000 0.255 0.000 1.158 25 F CB 0.038 39.166 39.000 0.213 0.000 1.023 25 F HN -0.226 8.379 8.300 0.671 0.097 0.547 26 P HA 0.241 4.613 4.420 -0.081 0.000 0.282 26 P C -1.135 176.092 177.300 -0.122 0.000 1.259 26 P CA -0.974 62.007 63.100 -0.198 0.000 0.826 26 P CB 1.990 33.462 31.700 -0.380 0.000 1.064 27 L N -1.326 119.854 121.223 -0.072 0.000 2.575 27 L HA 0.235 4.558 4.340 -0.029 0.000 0.228 27 L C 0.632 177.468 176.870 -0.056 0.000 1.075 27 L CA 1.162 55.976 54.840 -0.043 0.000 0.867 27 L CB -0.032 42.017 42.059 -0.018 0.000 1.097 27 L HN 0.172 8.363 8.230 -0.065 0.000 0.485 28 T N -0.459 114.052 114.554 -0.072 0.000 2.833 28 T HA -0.184 4.141 4.350 -0.042 0.000 0.269 28 T C 0.081 174.737 174.700 -0.073 0.000 1.054 28 T CA 1.440 63.503 62.100 -0.061 0.000 1.135 28 T CB -0.202 68.631 68.868 -0.059 0.000 0.869 28 T HN -0.171 8.020 8.240 -0.081 0.000 0.466 29 R N 2.719 123.146 120.500 -0.121 0.000 2.278 29 R HA 0.359 4.649 4.340 -0.083 0.000 0.322 29 R C -2.248 173.984 176.300 -0.112 0.000 1.058 29 R CA -2.603 53.419 56.100 -0.130 0.000 0.991 29 R CB 0.977 31.150 30.300 -0.211 0.000 1.140 29 R HN -0.149 8.005 8.270 -0.160 0.020 0.518 30 P HA 0.158 4.582 4.420 0.007 0.000 0.207 30 P C 1.066 178.380 177.300 0.022 0.000 1.169 30 P CA 1.073 64.171 63.100 -0.004 0.000 0.900 30 P CB 0.915 32.617 31.700 0.002 0.000 0.747 31 S N 0.658 116.369 115.700 0.019 0.000 2.359 31 S HA -0.301 4.193 4.470 0.041 0.000 0.223 31 S C 2.477 177.102 174.600 0.042 0.000 1.039 31 S CA 2.995 61.214 58.200 0.032 0.000 1.042 31 S CB -0.522 62.691 63.200 0.022 0.000 0.915 31 S HN 0.104 8.420 8.310 0.009 0.000 0.439 32 L N 2.491 123.730 121.223 0.027 0.000 2.079 32 L HA -0.118 4.256 4.340 0.058 0.000 0.210 32 L C 2.039 178.947 176.870 0.062 0.000 1.081 32 L CA 1.447 56.312 54.840 0.041 0.000 0.752 32 L CB -1.381 40.689 42.059 0.017 0.000 0.896 32 L HN 0.167 8.403 8.230 0.010 0.000 0.433 33 C N -2.272 117.037 119.300 0.015 0.000 2.403 33 C HA -0.450 3.927 4.460 -0.139 0.000 0.279 33 C C 1.328 176.470 174.990 0.252 0.000 1.269 33 C CA 4.076 63.120 59.018 0.044 0.000 1.774 33 C CB -0.772 26.997 27.740 0.048 0.000 1.993 33 C HN 0.003 8.090 8.230 -0.010 0.137 0.496 34 K N -0.124 120.385 120.400 0.181 0.000 2.113 34 K HA -0.397 4.042 4.320 0.197 0.000 0.208 34 K C 1.692 178.398 176.600 0.177 0.000 1.047 34 K CA 3.146 59.535 56.287 0.169 0.000 0.928 34 K CB -0.354 32.204 32.500 0.097 0.000 0.716 34 K HN -0.363 7.813 8.250 0.123 0.149 0.446 35 E N -1.703 118.609 120.200 0.186 0.000 2.085 35 E HA -0.299 4.119 4.350 0.113 0.000 0.194 35 E C 2.582 179.328 176.600 0.242 0.000 0.994 35 E CA 2.848 59.356 56.400 0.180 0.000 0.801 35 E CB -0.347 29.466 29.700 0.188 0.000 0.743 35 E HN 0.178 8.498 8.360 0.168 0.141 0.453 36 W N -0.961 120.376 121.300 0.062 0.000 2.350 36 W HA -0.236 4.370 4.660 -0.091 0.000 0.289 36 W C 1.546 178.177 176.519 0.187 0.000 1.215 36 W CA 2.854 60.232 57.345 0.055 0.000 1.236 36 W CB -0.431 29.010 29.460 -0.031 0.000 1.130 36 W HN 0.072 8.424 8.180 0.519 0.139 0.541 37 E N -2.516 117.901 120.200 0.361 0.000 2.118 37 E HA -0.501 3.722 4.350 -0.213 0.000 0.195 37 E C 1.644 178.163 176.600 -0.136 0.000 0.992 37 E CA 3.119 59.481 56.400 -0.063 0.000 0.804 37 E CB -0.515 29.048 29.700 -0.228 0.000 0.741 37 E HN -0.307 8.133 8.360 0.383 0.150 0.458 38 A N -1.977 120.810 122.820 -0.055 0.000 1.972 38 A HA -0.171 4.116 4.320 -0.056 0.000 0.219 38 A C 0.781 178.265 177.584 -0.167 0.000 1.169 38 A CA 2.357 54.360 52.037 -0.056 0.000 0.635 38 A CB -0.929 18.078 19.000 0.012 0.000 0.810 38 A HN -0.230 7.809 8.150 0.021 0.124 0.446 39 A N -3.955 118.646 122.820 -0.364 0.000 2.032 39 A HA -0.241 3.179 4.320 -1.499 0.000 0.221 39 A C 0.802 177.743 177.584 -1.071 0.000 1.165 39 A CA 2.467 53.915 52.037 -0.981 0.000 0.645 39 A CB -0.059 18.432 19.000 -0.848 0.000 0.807 39 A HN -0.527 7.352 8.150 -0.206 0.147 0.453 40 V N -3.027 116.624 119.914 -0.437 0.000 2.602 40 V HA -0.248 3.673 4.120 -0.332 0.000 0.235 40 V C 0.676 176.662 176.094 -0.180 0.000 1.087 40 V CA 2.783 64.916 62.300 -0.277 0.000 1.117 40 V CB 1.148 32.904 31.823 -0.111 0.000 0.820 40 V HN -0.520 7.331 8.190 -0.277 0.173 0.490 41 R N -3.857 116.537 120.500 -0.177 0.000 3.994 41 R HA -0.435 3.820 4.340 -0.142 0.000 0.403 41 R C -1.264 174.945 176.300 -0.153 0.000 1.126 41 R CA 1.059 57.087 56.100 -0.121 0.000 1.143 41 R CB -0.899 29.400 30.300 -0.002 0.000 1.695 41 R HN -0.024 8.105 8.270 -0.236 0.000 0.555 42 R N -0.531 119.852 120.500 -0.196 0.000 2.546 42 R HA 0.095 4.277 4.340 -0.264 0.000 0.266 42 R C 0.765 176.960 176.300 -0.175 0.000 1.086 42 R CA -1.147 54.816 56.100 -0.228 0.000 1.160 42 R CB 0.768 30.902 30.300 -0.276 0.000 1.138 42 R HN -0.261 7.811 8.270 -0.205 0.075 0.567 43 K N 1.361 121.669 120.400 -0.153 0.000 2.066 43 K HA -0.248 4.019 4.320 -0.089 0.000 0.221 43 K C -0.908 175.664 176.600 -0.046 0.000 1.056 43 K CA 2.230 58.465 56.287 -0.087 0.000 0.950 43 K CB 0.189 32.655 32.500 -0.057 0.000 0.726 43 K HN 0.231 8.363 8.250 -0.197 0.000 0.456 44 N N -2.755 115.953 118.700 0.013 0.000 2.946 44 N HA 0.153 4.942 4.740 0.082 0.000 0.213 44 N C -1.237 174.481 175.510 0.347 0.000 1.440 44 N CA -0.457 52.677 53.050 0.139 0.000 0.745 44 N CB -0.156 38.406 38.487 0.124 0.000 1.471 44 N HN -0.382 8.001 8.380 0.004 0.000 0.569 45 F N 0.411 120.309 119.950 -0.087 0.000 2.084 45 F HA -0.336 4.139 4.527 -0.088 0.000 0.317 45 F C -0.837 174.959 175.800 -0.007 0.000 1.090 45 F CA -1.676 56.277 58.000 -0.078 0.000 0.769 45 F CB -1.632 37.269 39.000 -0.165 0.000 0.711 45 F HN -0.178 8.226 8.300 0.172 0.000 0.487 46 K N 5.308 125.857 120.400 0.249 0.000 2.363 46 K HA 0.130 4.419 4.320 -0.052 0.000 0.289 46 K C -0.924 175.656 176.600 -0.032 0.000 1.063 46 K CA -2.409 53.919 56.287 0.068 0.000 0.967 46 K CB 0.499 33.076 32.500 0.128 0.000 0.987 46 K HN 0.002 8.510 8.250 0.430 0.000 0.473 47 P HA -0.140 4.236 4.420 -0.189 -0.070 0.231 47 P C -0.108 177.147 177.300 -0.075 0.000 1.154 47 P CA 1.603 64.595 63.100 -0.181 0.000 0.762 47 P CB -0.242 31.320 31.700 -0.229 0.000 0.790 48 T N -2.400 112.107 114.554 -0.079 0.000 2.595 48 T HA -0.284 4.027 4.350 -0.065 0.000 0.264 48 T C 0.763 175.406 174.700 -0.095 0.000 1.058 48 T CA 3.123 65.172 62.100 -0.085 0.000 1.166 48 T CB 0.239 69.046 68.868 -0.102 0.000 0.863 48 T HN 0.001 8.071 8.240 -0.075 0.124 0.415 49 K N -4.484 115.810 120.400 -0.177 0.000 2.502 49 K HA 0.166 4.444 4.320 -0.069 0.000 0.211 49 K C 0.234 176.790 176.600 -0.073 0.000 1.259 49 K CA -0.056 56.131 56.287 -0.166 0.000 0.983 49 K CB 0.980 33.321 32.500 -0.264 0.000 1.054 49 K HN -0.593 7.500 8.250 -0.262 0.000 0.572 50 Y N -1.484 118.865 120.300 0.081 0.000 2.475 50 Y HA -0.013 4.634 4.550 0.162 0.000 0.289 50 Y C 0.824 176.847 175.900 0.204 0.000 1.121 50 Y CA -0.481 57.699 58.100 0.134 0.000 1.257 50 Y CB -0.071 38.458 38.460 0.114 0.000 1.026 50 Y HN -0.755 7.449 8.280 -0.126 0.000 0.555 51 S N 0.840 116.697 115.700 0.261 0.000 3.772 51 S HA -0.206 4.488 4.470 0.373 0.000 0.191 51 S C -1.182 173.767 174.600 0.582 0.000 1.060 51 S CA 1.637 60.057 58.200 0.366 0.000 1.051 51 S CB -1.699 61.589 63.200 0.147 0.000 1.578 51 S HN 0.183 8.546 8.310 0.137 0.029 0.481 52 S N 0.734 116.852 115.700 0.696 0.000 2.614 52 S HA 0.402 5.237 4.470 0.539 -0.042 0.280 52 S C -2.022 172.768 174.600 0.316 0.000 1.111 52 S CA -0.071 58.423 58.200 0.490 0.000 0.847 52 S CB 2.216 65.639 63.200 0.372 0.000 1.079 52 S HN 0.529 9.263 8.310 0.791 0.051 0.452 53 I N -2.145 118.515 120.570 0.150 0.000 2.934 53 I HA 0.374 4.541 4.170 -0.006 0.000 0.306 53 I C -1.468 174.680 176.117 0.052 0.000 1.110 53 I CA -2.264 59.008 61.300 -0.046 0.000 1.019 53 I CB 4.842 42.497 38.000 -0.575 0.000 1.227 53 I HN 0.861 9.103 8.210 0.266 0.127 0.434 54 C N 1.578 120.807 119.300 -0.118 0.000 2.397 54 C HA 0.789 4.998 4.460 -0.603 -0.111 0.343 54 C C 1.832 176.721 174.990 -0.169 0.000 1.188 54 C CA -2.628 56.080 59.018 -0.516 0.000 1.992 54 C CB 3.172 30.251 27.740 -1.102 0.000 2.358 54 C HN 0.578 8.796 8.230 -0.020 0.000 0.518 55 S N 2.817 118.463 115.700 -0.090 0.000 2.383 55 S HA -0.365 4.517 4.470 0.687 0.000 0.229 55 S C 2.302 176.988 174.600 0.143 0.000 1.030 55 S CA 3.255 61.625 58.200 0.284 0.000 1.002 55 S CB -0.287 62.982 63.200 0.116 0.000 0.829 55 S HN 0.560 8.698 8.310 -0.286 0.000 0.467 56 E N 0.035 120.114 120.200 -0.201 0.000 2.253 56 E HA -0.323 3.981 4.350 -0.077 0.000 0.202 56 E C 0.834 177.280 176.600 -0.256 0.000 1.014 56 E CA 2.298 58.538 56.400 -0.267 0.000 0.823 56 E CB -0.588 28.865 29.700 -0.412 0.000 0.736 56 E HN -0.053 8.112 8.360 -0.297 0.017 0.478 57 H N -5.383 113.709 119.070 0.036 0.000 2.582 57 H HA 0.163 4.749 4.556 0.050 0.000 0.269 57 H C 0.076 175.303 175.328 -0.168 0.000 0.962 57 H CA -0.320 55.706 56.048 -0.036 0.000 1.230 57 H CB 0.913 30.614 29.762 -0.103 0.000 1.445 57 H HN -0.690 7.201 8.280 -0.567 0.049 0.528 58 F N -0.018 119.950 119.950 0.029 0.000 2.403 58 F HA 0.089 4.771 4.527 -0.065 -0.194 0.320 58 F C 0.822 176.493 175.800 -0.216 0.000 1.176 58 F CA 0.669 58.628 58.000 -0.069 0.000 1.206 58 F CB 1.150 40.151 39.000 0.001 0.000 1.235 58 F HN -0.489 7.807 8.300 0.197 0.122 0.565 59 T N -1.011 113.486 114.554 -0.095 0.000 2.889 59 T HA 0.370 4.626 4.350 -0.157 0.000 0.291 59 T C -0.342 174.009 174.700 -0.581 0.000 0.995 59 T CA -2.545 59.417 62.100 -0.230 0.000 1.092 59 T CB -0.405 68.388 68.868 -0.124 0.000 0.954 59 T HN 0.028 8.293 8.240 0.042 0.000 0.506 60 P HA -0.355 3.787 4.420 -0.463 0.000 0.216 60 P C 1.251 178.354 177.300 -0.329 0.000 1.150 60 P CA 2.713 65.586 63.100 -0.378 0.000 0.843 60 P CB -0.021 31.618 31.700 -0.101 0.000 0.787 61 D N -2.901 117.366 120.400 -0.222 0.000 2.263 61 D HA -0.151 4.449 4.640 -0.067 0.000 0.208 61 D C 1.367 177.588 176.300 -0.131 0.000 0.971 61 D CA 2.286 56.213 54.000 -0.121 0.000 0.867 61 D CB -0.284 40.472 40.800 -0.074 0.000 0.929 61 D HN 0.575 8.807 8.370 -0.199 0.018 0.492 62 C N -2.015 117.121 119.300 -0.273 0.000 2.539 62 C HA -0.083 4.340 4.460 -0.061 0.000 0.271 62 C C 0.465 175.458 174.990 0.006 0.000 1.412 62 C CA 0.044 58.957 59.018 -0.175 0.000 1.729 62 C CB -0.125 27.510 27.740 -0.176 0.000 1.739 62 C HN -0.342 7.467 8.230 -0.419 0.170 0.570 63 F N -0.445 119.502 119.950 -0.004 0.000 2.837 63 F HA 0.164 4.685 4.527 -0.010 0.000 0.298 63 F C 0.155 175.962 175.800 0.011 0.000 1.161 63 F CA -2.373 55.629 58.000 0.003 0.000 1.353 63 F CB -1.799 37.215 39.000 0.023 0.000 0.951 63 F HN -0.521 7.474 8.300 -0.188 0.193 0.508 64 K N -1.309 119.182 120.400 0.151 0.000 2.147 64 K HA -0.274 4.100 4.320 0.089 0.000 0.205 64 K C 0.553 177.204 176.600 0.085 0.000 1.049 64 K CA 1.488 57.831 56.287 0.092 0.000 0.936 64 K CB -0.222 32.309 32.500 0.052 0.000 0.722 64 K HN -0.714 7.516 8.250 0.113 0.088 0.446 65 R N 0.634 121.189 120.500 0.091 0.000 2.389 65 R HA -0.078 4.291 4.340 0.049 0.000 0.295 65 R C -0.280 176.055 176.300 0.059 0.000 1.075 65 R CA 0.154 56.292 56.100 0.064 0.000 1.005 65 R CB 0.343 30.677 30.300 0.056 0.000 0.987 65 R HN -0.223 8.092 8.270 0.112 0.022 0.452 66 E N 2.317 122.540 120.200 0.039 0.000 2.336 66 E HA 0.082 4.449 4.350 0.028 0.000 0.214 66 E C -0.380 176.227 176.600 0.013 0.000 1.144 66 E CA -0.558 55.858 56.400 0.027 0.000 1.294 66 E CB -0.459 29.256 29.700 0.025 0.000 1.263 66 E HN 0.243 8.623 8.360 0.035 0.000 0.439 67 C N -0.433 118.874 119.300 0.011 0.000 2.776 67 C HA -0.039 4.422 4.460 0.003 0.000 0.300 67 C C 1.039 176.021 174.990 -0.014 0.000 1.462 67 C CA 0.030 59.049 59.018 0.001 0.000 2.246 67 C CB 1.109 28.852 27.740 0.004 0.000 2.203 67 C HN -0.048 8.101 8.230 0.020 0.093 0.701 68 N N -0.253 118.436 118.700 -0.018 0.000 2.051 68 N HA -0.221 4.508 4.740 -0.018 0.000 0.192 68 N C -0.681 174.797 175.510 -0.055 0.000 1.049 68 N CA 2.269 55.303 53.050 -0.027 0.000 0.845 68 N CB 0.309 38.782 38.487 -0.022 0.000 1.031 68 N HN 0.286 8.658 8.380 -0.013 0.000 0.425 69 N N -3.115 115.540 118.700 -0.074 0.000 2.453 69 N HA 0.113 4.740 4.740 -0.189 0.000 0.267 69 N C -1.912 173.507 175.510 -0.152 0.000 1.482 69 N CA 0.161 53.122 53.050 -0.148 0.000 0.841 69 N CB 1.208 39.607 38.487 -0.147 0.000 1.408 69 N HN 0.178 8.526 8.380 -0.052 0.000 0.490 70 K N 0.972 121.339 120.400 -0.054 0.000 2.624 70 K HA 0.176 4.548 4.320 0.087 0.000 0.200 70 K C -1.763 174.892 176.600 0.091 0.000 1.036 70 K CA -0.736 55.574 56.287 0.039 0.000 1.029 70 K CB -0.077 32.438 32.500 0.024 0.000 1.317 70 K HN -0.428 7.797 8.250 -0.043 0.000 0.555 71 L N 3.098 124.453 121.223 0.219 0.000 2.417 71 L HA 0.239 4.641 4.340 0.102 0.000 0.259 71 L C -1.015 175.874 176.870 0.031 0.000 1.023 71 L CA -0.420 54.522 54.840 0.170 0.000 0.901 71 L CB 0.376 42.541 42.059 0.177 0.000 1.227 71 L HN -0.611 7.861 8.230 0.404 0.000 0.454 72 L N -3.855 117.352 121.223 -0.027 0.000 2.416 72 L HA 0.275 4.492 4.340 -0.204 0.000 0.274 72 L C -0.725 176.119 176.870 -0.042 0.000 1.435 72 L CA -0.463 54.296 54.840 -0.134 0.000 0.668 72 L CB 0.521 42.463 42.059 -0.195 0.000 0.928 72 L HN -0.154 8.087 8.230 0.019 0.000 0.519 73 K N 1.364 121.759 120.400 -0.008 0.000 2.218 73 K HA -0.190 4.126 4.320 -0.008 0.000 0.250 73 K C 1.108 177.709 176.600 0.003 0.000 1.024 73 K CA 0.750 57.037 56.287 -0.000 0.000 0.842 73 K CB 0.351 32.858 32.500 0.012 0.000 1.041 73 K HN 0.083 8.337 8.250 0.006 0.000 0.522 74 E N 0.886 121.087 120.200 0.001 0.000 2.233 74 E HA -0.332 4.014 4.350 -0.006 0.000 0.199 74 E C 0.494 177.111 176.600 0.029 0.000 1.004 74 E CA 2.648 59.051 56.400 0.006 0.000 0.819 74 E CB -0.450 29.252 29.700 0.004 0.000 0.738 74 E HN 0.340 8.700 8.360 -0.001 0.000 0.478 75 N N -3.642 115.078 118.700 0.033 0.000 2.142 75 N HA -0.169 4.596 4.740 0.042 0.000 0.186 75 N C -0.218 175.345 175.510 0.089 0.000 1.023 75 N CA 0.339 53.416 53.050 0.045 0.000 0.852 75 N CB -0.424 38.079 38.487 0.027 0.000 0.998 75 N HN -0.244 8.111 8.380 0.023 0.038 0.424 76 A N 0.709 123.591 122.820 0.103 0.000 2.622 76 A HA -0.249 4.195 4.320 0.206 0.000 0.236 76 A C -1.576 176.245 177.584 0.396 0.000 1.003 76 A CA 1.239 53.412 52.037 0.226 0.000 0.781 76 A CB 0.435 19.528 19.000 0.155 0.000 0.902 76 A HN -0.312 7.768 8.150 0.059 0.106 0.496 77 V N -0.004 120.248 119.914 0.564 0.000 3.036 77 V HA 0.137 4.509 4.120 0.421 0.000 0.280 77 V C -2.008 174.038 176.094 -0.079 0.000 1.497 77 V CA -2.241 60.247 62.300 0.314 0.000 0.982 77 V CB 3.787 35.706 31.823 0.161 0.000 1.171 77 V HN -0.333 8.312 8.190 0.759 0.000 0.444 78 P HA 0.385 4.252 4.420 -1.084 -0.097 0.244 78 P C 0.660 177.858 177.300 -0.170 0.000 1.632 78 P CA -0.365 62.323 63.100 -0.687 0.000 0.944 78 P CB -0.920 30.274 31.700 -0.842 0.000 1.569 79 T N -0.047 114.456 114.554 -0.085 0.000 2.691 79 T HA -0.593 3.755 4.350 -0.005 0.000 0.236 79 T C 1.796 176.503 174.700 0.011 0.000 1.238 79 T CA 4.167 66.257 62.100 -0.016 0.000 1.098 79 T CB -0.916 67.940 68.868 -0.020 0.000 0.808 79 T HN -0.746 7.320 8.240 -0.088 0.121 0.485 80 I N 1.018 121.608 120.570 0.033 0.000 2.290 80 I HA -0.455 3.650 4.170 -0.108 0.000 0.253 80 I C 0.477 176.460 176.117 -0.225 0.000 1.112 80 I CA 2.918 64.179 61.300 -0.066 0.000 1.377 80 I CB 0.089 38.074 38.000 -0.024 0.000 1.060 80 I HN -0.726 7.492 8.210 0.034 0.012 0.428 81 F N -5.801 114.054 119.950 -0.158 0.000 2.772 81 F HA 0.104 4.557 4.527 -0.125 0.000 0.302 81 F C -0.585 175.148 175.800 -0.111 0.000 1.136 81 F CA -2.062 55.849 58.000 -0.149 0.000 1.322 81 F CB -0.405 38.474 39.000 -0.202 0.000 0.967 81 F HN -0.289 8.098 8.300 0.394 0.150 0.513 82 L N 2.070 123.325 121.223 0.054 0.000 2.652 82 L HA -0.155 4.206 4.340 0.035 0.000 0.284 82 L C 0.339 177.215 176.870 0.010 0.000 1.204 82 L CA 0.497 55.352 54.840 0.025 0.000 1.105 82 L CB -0.259 41.804 42.059 0.006 0.000 1.393 82 L HN 0.721 8.776 8.230 0.026 0.190 0.452 83 E N 5.460 125.670 120.200 0.018 0.000 2.204 83 E HA -0.316 4.031 4.350 -0.006 0.000 0.195 83 E C -0.416 176.182 176.600 -0.002 0.000 0.990 83 E CA 0.839 57.240 56.400 0.002 0.000 0.821 83 E CB 0.228 29.929 29.700 0.001 0.000 0.750 83 E HN -0.044 8.334 8.360 0.030 0.000 0.477 84 L N 0.490 121.715 121.223 0.004 0.000 2.894 84 L HA -0.196 4.146 4.340 0.003 0.000 0.286 84 L C -0.230 176.639 176.870 -0.003 0.000 1.077 84 L CA 1.075 55.917 54.840 0.003 0.000 1.070 84 L CB -1.141 40.923 42.059 0.009 0.000 1.470 84 L HN -0.338 7.872 8.230 0.011 0.026 0.452 85 V N 0.589 120.499 119.914 -0.006 0.000 3.159 85 V HA 0.568 4.683 4.120 -0.009 0.000 0.308 85 V C -2.202 173.887 176.094 -0.008 0.000 1.190 85 V CA -3.929 58.366 62.300 -0.009 0.000 1.037 85 V CB 1.890 33.705 31.823 -0.014 0.000 1.060 85 V HN -0.551 7.636 8.190 -0.005 0.000 0.437 86 P HA 0.020 4.437 4.420 -0.006 0.000 0.257 86 P C -0.968 176.328 177.300 -0.008 0.000 1.359 86 P CA 0.286 63.382 63.100 -0.007 0.000 1.239 86 P CB -0.586 31.109 31.700 -0.008 0.000 1.549 87 R N 0.000 120.496 120.500 -0.007 0.000 2.786 87 R HA 0.000 4.335 4.340 -0.009 0.000 0.208 87 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 87 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 87 R HN 0.000 8.255 8.270 -0.006 0.011 0.535