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 2k4n_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNSEVIKEFL EDIGEDYIEL ENEIHLKPEV FYEVWKYVGE PELKTYVIED DATA SEQUENCE EIVEPGEYDP PEMKYTNVKK VKIKKVYFET LDNVRVVTDY SEFQKILKKR DATA SEQUENCE GTKLEHHHHH H 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 4.474 4.480 -0.010 0.000 0.227 1 M C 0.000 176.308 176.300 0.014 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.021 0.000 1.302 2 N N -0.786 117.925 118.700 0.018 0.000 2.458 2 N HA 0.266 5.087 4.740 0.022 -0.067 0.271 2 N C 1.059 176.584 175.510 0.025 0.000 1.210 2 N CA -0.160 52.903 53.050 0.020 0.000 0.978 2 N CB 1.722 40.217 38.487 0.013 0.000 1.206 2 N HN 0.106 8.496 8.380 0.017 0.000 0.536 3 S N 1.265 116.971 115.700 0.010 0.000 2.419 3 S HA -0.312 4.164 4.470 0.009 0.000 0.233 3 S C 1.324 175.904 174.600 -0.034 0.000 1.016 3 S CA 3.987 62.180 58.200 -0.012 0.000 0.974 3 S CB 0.165 63.340 63.200 -0.042 0.000 0.786 3 S HN 1.023 9.849 8.310 0.007 -0.512 0.492 4 E N 1.291 121.480 120.200 -0.018 0.000 2.153 4 E HA -0.324 4.001 4.350 -0.042 0.000 0.194 4 E C 1.411 178.019 176.600 0.013 0.000 0.988 4 E CA 2.830 59.222 56.400 -0.014 0.000 0.811 4 E CB -0.350 29.353 29.700 0.004 0.000 0.746 4 E HN 0.179 8.507 8.360 -0.007 0.028 0.466 5 V N -0.636 119.300 119.914 0.036 0.000 2.427 5 V HA -0.370 3.798 4.120 0.080 0.000 0.248 5 V C 1.968 178.131 176.094 0.115 0.000 1.051 5 V CA 3.615 65.960 62.300 0.075 0.000 1.048 5 V CB -0.487 31.379 31.823 0.071 0.000 0.666 5 V HN -0.535 7.541 8.190 0.028 0.131 0.456 6 I N -0.246 120.377 120.570 0.088 0.000 2.286 6 I HA -0.592 3.692 4.170 0.190 0.000 0.248 6 I C 1.788 177.964 176.117 0.098 0.000 1.115 6 I CA 4.309 65.684 61.300 0.125 0.000 1.392 6 I CB -0.668 37.386 38.000 0.089 0.000 1.065 6 I HN -0.783 7.366 8.210 0.054 0.094 0.418 7 K N -0.556 119.819 120.400 -0.042 0.000 2.057 7 K HA -0.405 3.785 4.320 -0.216 0.000 0.207 7 K C 2.589 179.219 176.600 0.050 0.000 1.049 7 K CA 3.886 60.099 56.287 -0.123 0.000 0.931 7 K CB -0.358 31.992 32.500 -0.249 0.000 0.714 7 K HN -0.345 7.868 8.250 -0.062 0.000 0.440 8 E N -0.962 119.285 120.200 0.077 0.000 2.106 8 E HA -0.256 4.140 4.350 0.078 0.000 0.192 8 E C 2.195 178.866 176.600 0.117 0.000 0.984 8 E CA 2.314 58.771 56.400 0.095 0.000 0.806 8 E CB -0.555 29.201 29.700 0.093 0.000 0.750 8 E HN -0.579 7.745 8.360 0.064 0.075 0.458 9 F N 2.214 122.164 119.950 0.001 0.000 2.134 9 F HA -0.345 4.152 4.527 -0.051 0.000 0.299 9 F C 1.205 176.984 175.800 -0.034 0.000 1.097 9 F CA 3.491 61.464 58.000 -0.045 0.000 1.264 9 F CB 0.058 39.001 39.000 -0.095 0.000 1.001 9 F HN 0.127 8.517 8.300 0.278 0.077 0.479 10 L N -2.743 118.494 121.223 0.025 0.000 2.141 10 L HA -0.488 3.769 4.340 -0.139 0.000 0.209 10 L C 1.857 178.706 176.870 -0.036 0.000 1.094 10 L CA 3.071 57.899 54.840 -0.019 0.000 0.763 10 L CB -0.708 41.444 42.059 0.155 0.000 0.908 10 L HN 0.286 8.623 8.230 0.178 0.000 0.437 11 E N 0.328 120.533 120.200 0.009 0.000 2.051 11 E HA -0.439 3.932 4.350 0.034 0.000 0.192 11 E C 2.121 178.689 176.600 -0.054 0.000 0.991 11 E CA 3.213 59.619 56.400 0.011 0.000 0.799 11 E CB -0.205 29.521 29.700 0.043 0.000 0.748 11 E HN -0.230 8.044 8.360 0.045 0.113 0.449 12 D N -1.010 119.326 120.400 -0.107 0.000 2.084 12 D HA -0.237 4.357 4.640 -0.076 0.000 0.194 12 D C 2.455 178.643 176.300 -0.188 0.000 0.990 12 D CA 3.077 56.996 54.000 -0.135 0.000 0.826 12 D CB 0.229 40.940 40.800 -0.149 0.000 0.971 12 D HN -0.441 7.867 8.370 -0.104 0.000 0.453 13 I N -7.002 113.371 120.570 -0.328 0.000 2.493 13 I HA -0.151 3.871 4.170 -0.247 0.000 0.254 13 I C 1.189 177.214 176.117 -0.152 0.000 1.160 13 I CA 0.825 61.947 61.300 -0.296 0.000 1.445 13 I CB 0.519 38.242 38.000 -0.462 0.000 1.086 13 I HN -0.426 7.506 8.210 -0.464 0.000 0.433 14 G N 0.802 109.534 108.800 -0.113 0.000 2.600 14 G HA2 -0.400 3.539 3.960 -0.035 0.000 0.251 14 G HA3 -0.400 3.532 3.960 -0.047 0.000 0.251 14 G C -1.692 173.193 174.900 -0.024 0.000 1.142 14 G CA -0.376 44.693 45.100 -0.051 0.000 0.994 14 G HN -0.356 7.829 8.290 -0.134 0.024 0.511 15 E N 0.126 120.324 120.200 -0.003 0.000 2.340 15 E HA 0.263 4.631 4.350 0.030 0.000 0.273 15 E C -1.494 175.154 176.600 0.079 0.000 0.891 15 E CA -1.924 54.499 56.400 0.039 0.000 0.757 15 E CB 3.361 33.094 29.700 0.055 0.000 1.231 15 E HN -0.065 8.290 8.360 -0.007 0.000 0.439 16 D N 3.126 123.565 120.400 0.066 0.000 2.177 16 D HA 0.148 4.794 4.640 0.010 0.000 0.247 16 D C -0.895 175.467 176.300 0.104 0.000 1.063 16 D CA -0.175 53.843 54.000 0.030 0.000 0.867 16 D CB 1.601 42.382 40.800 -0.032 0.000 1.168 16 D HN 0.108 8.512 8.370 0.056 0.000 0.445 17 Y N -2.669 117.665 120.300 0.057 0.000 2.409 17 Y HA 0.246 4.850 4.550 0.089 0.000 0.339 17 Y C -1.005 174.933 175.900 0.063 0.000 1.033 17 Y CA -1.655 56.489 58.100 0.074 0.000 1.094 17 Y CB 1.842 40.350 38.460 0.080 0.000 1.210 17 Y HN -0.019 8.106 8.280 -0.258 0.000 0.456 18 I N 4.071 124.754 120.570 0.188 0.000 2.310 18 I HA 0.111 4.274 4.170 -0.010 0.000 0.287 18 I C -1.399 174.850 176.117 0.219 0.000 1.073 18 I CA -0.448 60.917 61.300 0.110 0.000 1.216 18 I CB -0.089 37.958 38.000 0.079 0.000 1.415 18 I HN 0.154 8.516 8.210 0.253 0.000 0.480 19 E N 8.644 128.982 120.200 0.230 0.000 2.146 19 E HA 0.522 5.262 4.350 0.240 -0.246 0.282 19 E C -0.468 176.208 176.600 0.126 0.000 0.989 19 E CA -1.267 55.279 56.400 0.243 0.000 0.799 19 E CB 1.308 31.222 29.700 0.357 0.000 1.088 19 E HN 0.364 8.800 8.360 0.127 0.000 0.397 20 L N 6.535 127.825 121.223 0.111 0.000 2.984 20 L HA 0.184 4.542 4.340 0.031 0.000 0.246 20 L C -1.143 175.747 176.870 0.034 0.000 1.268 20 L CA -0.468 54.403 54.840 0.053 0.000 1.054 20 L CB 0.284 42.366 42.059 0.039 0.000 1.393 20 L HN 1.050 9.254 8.230 0.151 0.116 0.532 21 E N 0.272 120.496 120.200 0.040 0.000 6.822 21 E HA -0.347 4.018 4.350 0.025 0.000 0.220 21 E C -1.101 175.495 176.600 -0.008 0.000 1.203 21 E CA 0.131 56.541 56.400 0.016 0.000 1.484 21 E CB -0.279 29.424 29.700 0.005 0.000 0.945 21 E HN -0.183 8.126 8.360 0.065 0.090 0.289 22 N N -3.179 115.511 118.700 -0.017 0.000 2.900 22 N HA -0.481 4.228 4.740 -0.052 0.000 0.240 22 N C -2.301 173.157 175.510 -0.087 0.000 0.953 22 N CA 1.975 54.993 53.050 -0.053 0.000 0.950 22 N CB -0.229 38.222 38.487 -0.061 0.000 1.102 22 N HN 0.217 8.596 8.380 -0.002 0.000 0.593 23 E N -2.984 117.189 120.200 -0.047 0.000 2.220 23 E HA 0.517 4.977 4.350 -0.177 -0.216 0.256 23 E C -1.425 175.194 176.600 0.033 0.000 0.881 23 E CA -1.167 55.193 56.400 -0.066 0.000 0.766 23 E CB 1.723 31.425 29.700 0.003 0.000 1.187 23 E HN -0.392 7.859 8.360 -0.002 0.108 0.419 24 I N 5.608 126.147 120.570 -0.053 0.000 2.337 24 I HA 0.212 4.653 4.170 0.177 -0.165 0.285 24 I C -0.635 175.490 176.117 0.014 0.000 1.041 24 I CA -0.977 60.354 61.300 0.051 0.000 1.199 24 I CB 0.407 38.407 38.000 0.000 0.000 1.370 24 I HN 0.665 8.670 8.210 -0.157 0.111 0.470 25 H N 8.177 127.282 119.070 0.059 0.000 2.668 25 H HA 0.509 5.331 4.556 0.025 -0.251 0.303 25 H C -0.695 174.692 175.328 0.098 0.000 1.074 25 H CA -0.301 55.778 56.048 0.051 0.000 1.406 25 H CB 0.659 30.439 29.762 0.031 0.000 1.442 25 H HN 0.877 9.283 8.280 0.374 0.098 0.482 26 L N 2.902 124.235 121.223 0.182 0.000 2.271 26 L HA 0.410 4.881 4.340 0.219 0.000 0.265 26 L C -1.138 175.843 176.870 0.185 0.000 1.013 26 L CA -1.803 53.166 54.840 0.215 0.000 0.820 26 L CB 3.444 45.679 42.059 0.293 0.000 1.352 26 L HN 0.114 8.406 8.230 0.102 0.000 0.443 27 K N -0.661 119.858 120.400 0.199 0.000 2.249 27 K HA 0.285 4.689 4.320 0.140 0.000 0.280 27 K C -0.616 176.129 176.600 0.241 0.000 1.033 27 K CA -1.428 54.965 56.287 0.177 0.000 0.946 27 K CB -0.772 31.819 32.500 0.152 0.000 1.005 27 K HN 0.340 8.716 8.250 0.211 0.000 0.469 28 P HA -0.339 4.276 4.420 0.324 0.000 0.216 28 P C 1.339 178.886 177.300 0.411 0.000 1.154 28 P CA 2.993 66.276 63.100 0.304 0.000 0.865 28 P CB 0.032 31.859 31.700 0.211 0.000 0.789 29 E N -3.930 116.438 120.200 0.280 0.000 2.106 29 E HA -0.239 4.272 4.350 0.268 0.000 0.192 29 E C 2.384 179.184 176.600 0.334 0.000 0.984 29 E CA 2.990 59.548 56.400 0.264 0.000 0.806 29 E CB -0.626 29.167 29.700 0.155 0.000 0.750 29 E HN 0.514 9.000 8.360 0.210 0.000 0.458 30 V N 0.450 120.550 119.914 0.310 0.000 2.358 30 V HA -0.352 3.928 4.120 0.266 0.000 0.246 30 V C 1.724 178.055 176.094 0.394 0.000 1.047 30 V CA 3.299 65.784 62.300 0.308 0.000 1.035 30 V CB -0.231 31.748 31.823 0.259 0.000 0.658 30 V HN -0.713 7.560 8.190 0.275 0.082 0.452 31 F N 2.153 122.284 119.950 0.300 0.000 2.095 31 F HA -0.503 4.215 4.527 0.318 0.000 0.298 31 F C 0.985 177.036 175.800 0.420 0.000 1.104 31 F CA 4.242 62.434 58.000 0.320 0.000 1.232 31 F CB 0.193 39.330 39.000 0.228 0.000 0.987 31 F HN 0.380 8.899 8.300 0.542 0.107 0.475 32 Y N -1.271 119.318 120.300 0.482 0.000 2.207 32 Y HA -0.543 4.419 4.550 0.686 0.000 0.287 32 Y C 1.617 177.717 175.900 0.332 0.000 1.156 32 Y CA 4.488 62.895 58.100 0.510 0.000 1.182 32 Y CB -0.076 38.663 38.460 0.465 0.000 0.979 32 Y HN -0.058 8.704 8.280 0.803 0.000 0.521 33 E N -1.750 118.643 120.200 0.322 0.000 2.076 33 E HA -0.316 4.099 4.350 0.109 0.000 0.190 33 E C 2.308 178.968 176.600 0.100 0.000 0.979 33 E CA 2.908 59.420 56.400 0.187 0.000 0.807 33 E CB -0.135 29.715 29.700 0.251 0.000 0.761 33 E HN -0.643 7.866 8.360 0.422 0.104 0.454 34 V N 0.247 120.239 119.914 0.130 0.000 2.427 34 V HA -0.386 3.754 4.120 0.033 0.000 0.248 34 V C 1.454 177.499 176.094 -0.080 0.000 1.051 34 V CA 4.516 66.856 62.300 0.068 0.000 1.048 34 V CB -0.537 31.391 31.823 0.175 0.000 0.666 34 V HN 0.073 8.382 8.190 0.199 0.000 0.456 35 W N 0.322 121.347 121.300 -0.458 0.000 2.317 35 W HA -0.482 3.616 4.660 -0.936 0.000 0.318 35 W C 1.220 177.435 176.519 -0.507 0.000 1.227 35 W CA 4.073 61.003 57.345 -0.692 0.000 1.269 35 W CB -0.224 28.770 29.460 -0.776 0.000 1.155 35 W HN 0.400 8.409 8.180 -0.105 0.108 0.484 36 K N -3.038 117.021 120.400 -0.568 0.000 2.217 36 K HA -0.394 3.314 4.320 -1.019 0.000 0.202 36 K C 2.986 179.340 176.600 -0.411 0.000 1.051 36 K CA 2.890 58.770 56.287 -0.679 0.000 0.952 36 K CB -0.139 32.036 32.500 -0.541 0.000 0.736 36 K HN -0.793 7.259 8.250 -0.331 0.000 0.453 37 Y N 1.649 121.720 120.300 -0.382 0.000 2.224 37 Y HA -0.311 4.067 4.550 -0.285 0.000 0.289 37 Y C 1.004 176.684 175.900 -0.366 0.000 1.146 37 Y CA 2.852 60.743 58.100 -0.349 0.000 1.182 37 Y CB 0.335 38.540 38.460 -0.425 0.000 0.983 37 Y HN -0.329 7.761 8.280 -0.116 0.121 0.524 38 V N -7.229 112.426 119.914 -0.431 0.000 3.620 38 V HA 0.069 3.869 4.120 -0.534 0.000 0.286 38 V C 0.293 176.115 176.094 -0.453 0.000 1.288 38 V CA -0.687 61.343 62.300 -0.450 0.000 1.178 38 V CB -0.320 31.312 31.823 -0.319 0.000 0.986 38 V HN -0.495 7.479 8.190 -0.338 0.013 0.431 39 G N -0.763 107.724 108.800 -0.522 0.000 2.159 39 G HA2 -0.320 3.349 3.960 -0.485 0.000 0.227 39 G HA3 -0.320 3.392 3.960 -0.413 0.000 0.227 39 G C -1.313 173.104 174.900 -0.804 0.000 0.986 39 G CA -0.497 44.282 45.100 -0.535 0.000 0.651 39 G HN -0.586 7.174 8.290 -0.536 0.209 0.523 40 E N -1.008 118.625 120.200 -0.946 0.000 2.596 40 E HA -0.392 3.022 4.350 -1.719 -0.095 0.154 40 E C -2.435 173.724 176.600 -0.736 0.000 1.849 40 E CA 0.333 55.907 56.400 -1.377 0.000 0.629 40 E CB -1.633 26.915 29.700 -1.921 0.000 1.066 40 E HN -0.243 7.563 8.360 -0.839 0.052 0.334 41 P HA 0.076 4.464 4.420 -0.052 0.000 0.317 41 P C -0.575 176.824 177.300 0.165 0.000 1.307 41 P CA -1.178 61.894 63.100 -0.047 0.000 0.749 41 P CB 1.152 32.822 31.700 -0.050 0.000 1.377 42 E N -0.680 119.603 120.200 0.138 0.000 2.338 42 E HA -0.005 4.456 4.350 0.186 0.000 0.272 42 E C -0.576 176.077 176.600 0.087 0.000 1.029 42 E CA 0.204 56.684 56.400 0.134 0.000 0.872 42 E CB -0.322 29.420 29.700 0.069 0.000 1.015 42 E HN 0.139 8.568 8.360 0.115 0.000 0.417 43 L N 2.780 124.024 121.223 0.035 0.000 2.343 43 L HA 0.098 4.441 4.340 0.005 0.000 0.275 43 L C -0.291 176.488 176.870 -0.151 0.000 1.056 43 L CA -0.755 54.050 54.840 -0.058 0.000 0.804 43 L CB 1.315 43.279 42.059 -0.160 0.000 1.203 43 L HN 0.070 8.338 8.230 0.062 0.000 0.440 44 K N 3.487 123.699 120.400 -0.314 0.000 2.339 44 K HA 0.368 4.512 4.320 -0.293 0.000 0.264 44 K C -1.445 174.802 176.600 -0.588 0.000 0.986 44 K CA -0.990 55.013 56.287 -0.474 0.000 0.866 44 K CB 2.190 34.312 32.500 -0.628 0.000 1.103 44 K HN 0.719 8.773 8.250 -0.326 0.000 0.441 45 T N 4.497 118.837 114.554 -0.356 0.000 2.859 45 T HA 0.644 4.970 4.350 -0.280 -0.144 0.281 45 T C -0.833 173.825 174.700 -0.071 0.000 1.005 45 T CA -1.935 59.979 62.100 -0.311 0.000 1.025 45 T CB 1.549 70.078 68.868 -0.565 0.000 0.977 45 T HN 0.171 8.239 8.240 -0.286 0.000 0.458 46 Y N 2.009 122.241 120.300 -0.113 0.000 2.545 46 Y HA 0.440 4.964 4.550 -0.042 0.000 0.348 46 Y C -2.620 173.260 175.900 -0.033 0.000 1.002 46 Y CA -2.293 55.795 58.100 -0.018 0.000 1.039 46 Y CB 2.393 40.920 38.460 0.112 0.000 1.271 46 Y HN 0.914 9.141 8.280 -0.088 0.000 0.467 47 V N 2.572 122.470 119.914 -0.027 0.000 2.398 47 V HA 0.418 4.571 4.120 -0.216 -0.163 0.286 47 V C -0.857 175.244 176.094 0.013 0.000 1.026 47 V CA -0.693 61.551 62.300 -0.093 0.000 0.868 47 V CB 1.282 33.080 31.823 -0.041 0.000 0.982 47 V HN 0.259 8.510 8.190 0.101 0.000 0.443 48 I N 8.416 128.965 120.570 -0.036 0.000 2.439 48 I HA 0.363 4.588 4.170 0.093 0.000 0.283 48 I C -1.875 174.253 176.117 0.018 0.000 1.023 48 I CA -1.756 59.576 61.300 0.053 0.000 1.100 48 I CB 2.846 40.926 38.000 0.133 0.000 1.238 48 I HN 0.802 8.934 8.210 -0.129 0.000 0.445 49 E N 9.374 129.589 120.200 0.025 0.000 1.932 49 E HA -0.016 4.497 4.350 0.006 -0.159 0.275 49 E C -1.408 175.203 176.600 0.018 0.000 1.159 49 E CA -0.071 56.337 56.400 0.014 0.000 0.905 49 E CB -0.554 29.154 29.700 0.014 0.000 1.059 49 E HN 0.632 9.013 8.360 0.035 0.000 0.400 50 D N 5.199 125.607 120.400 0.013 0.000 2.349 50 D HA 0.161 4.810 4.640 0.016 0.000 0.232 50 D C -0.870 175.434 176.300 0.007 0.000 1.071 50 D CA -1.190 52.818 54.000 0.013 0.000 0.832 50 D CB 2.184 42.993 40.800 0.014 0.000 1.086 50 D HN 0.520 8.811 8.370 0.008 0.083 0.504 51 E N 5.374 125.579 120.200 0.007 0.000 2.259 51 E HA 0.284 4.834 4.350 0.004 -0.198 0.281 51 E C -0.527 176.073 176.600 0.001 0.000 1.027 51 E CA -1.009 55.394 56.400 0.005 0.000 0.838 51 E CB 1.247 30.951 29.700 0.007 0.000 1.066 51 E HN 0.327 8.692 8.360 0.009 0.000 0.401 52 I N 5.777 126.346 120.570 -0.002 0.000 2.371 52 I HA 0.137 4.303 4.170 -0.007 0.000 0.290 52 I C -1.560 174.551 176.117 -0.010 0.000 1.028 52 I CA -0.321 60.975 61.300 -0.007 0.000 1.345 52 I CB 1.342 39.336 38.000 -0.009 0.000 1.407 52 I HN 0.535 8.744 8.210 -0.001 0.000 0.501 53 V N 7.821 127.727 119.914 -0.014 0.000 2.997 53 V HA 0.053 4.164 4.120 -0.015 0.000 0.311 53 V C -1.023 175.050 176.094 -0.034 0.000 1.066 53 V CA -1.622 60.667 62.300 -0.019 0.000 1.039 53 V CB 1.787 33.600 31.823 -0.016 0.000 1.081 53 V HN 0.083 8.265 8.190 -0.013 0.000 0.467 54 E N 5.309 125.478 120.200 -0.052 0.000 2.259 54 E HA 0.210 4.519 4.350 -0.068 0.000 0.281 54 E C -1.634 174.918 176.600 -0.081 0.000 1.027 54 E CA -2.038 54.315 56.400 -0.078 0.000 0.838 54 E CB 0.000 29.629 29.700 -0.119 0.000 1.066 54 E HN -0.006 8.325 8.360 -0.050 0.000 0.401 55 P HA -0.084 4.305 4.420 -0.050 0.000 0.210 55 P C -0.446 176.795 177.300 -0.098 0.000 1.192 55 P CA 0.680 63.740 63.100 -0.067 0.000 0.913 55 P CB 0.535 32.205 31.700 -0.050 0.000 0.774 56 G N -1.448 107.266 108.800 -0.143 0.000 4.154 56 G HA2 -0.066 3.708 3.960 -0.310 0.000 0.228 56 G HA3 -0.066 3.783 3.960 -0.184 0.000 0.228 56 G C -1.721 172.972 174.900 -0.346 0.000 2.157 56 G CA -0.403 44.548 45.100 -0.249 0.000 1.088 56 G HN -0.357 7.855 8.290 -0.129 0.000 0.506 57 E N 0.971 121.016 120.200 -0.259 0.000 2.383 57 E HA -0.232 4.065 4.350 -0.088 0.000 0.257 57 E C -0.391 176.055 176.600 -0.256 0.000 1.079 57 E CA 0.448 56.742 56.400 -0.177 0.000 0.934 57 E CB 0.132 29.763 29.700 -0.115 0.000 0.978 57 E HN -0.051 8.176 8.360 -0.222 0.000 0.462 58 Y N 6.282 126.564 120.300 -0.030 0.000 2.714 58 Y HA 0.013 4.545 4.550 -0.030 0.000 0.333 58 Y C -1.074 174.814 175.900 -0.020 0.000 1.220 58 Y CA 0.414 58.499 58.100 -0.026 0.000 1.513 58 Y CB -1.132 37.316 38.460 -0.021 0.000 1.435 58 Y HN 0.373 8.713 8.280 0.100 0.000 0.489 59 D N 2.123 122.568 120.400 0.076 0.000 2.464 59 D HA 0.103 4.782 4.640 0.065 0.000 0.272 59 D C -1.678 174.641 176.300 0.033 0.000 1.224 59 D CA 0.380 54.409 54.000 0.049 0.000 1.118 59 D CB 0.455 41.267 40.800 0.020 0.000 1.710 59 D HN 0.023 8.402 8.370 0.016 0.000 0.479 60 P HA 0.383 4.811 4.420 0.012 0.000 0.279 60 P C -2.430 174.882 177.300 0.020 0.000 1.239 60 P CA -1.217 61.886 63.100 0.006 0.000 0.789 60 P CB -0.542 31.148 31.700 -0.016 0.000 0.933 61 P HA 0.008 4.462 4.420 0.056 0.000 0.267 61 P C -0.658 176.664 177.300 0.036 0.000 1.200 61 P CA -0.284 62.840 63.100 0.040 0.000 0.772 61 P CB 0.687 32.407 31.700 0.032 0.000 0.855 62 E N 2.696 122.926 120.200 0.050 0.000 1.833 62 E HA -0.238 4.128 4.350 0.026 0.000 0.258 62 E C -0.832 175.799 176.600 0.052 0.000 1.257 62 E CA 1.489 57.918 56.400 0.048 0.000 1.003 62 E CB -1.260 28.480 29.700 0.066 0.000 1.068 62 E HN 0.427 8.825 8.360 0.064 0.000 0.422 63 M N 2.137 121.769 119.600 0.055 0.000 1.567 63 M HA -0.065 4.455 4.480 0.068 0.000 0.196 63 M C -0.667 175.680 176.300 0.078 0.000 1.065 63 M CA 0.810 56.147 55.300 0.061 0.000 0.841 63 M CB 1.746 34.371 32.600 0.042 0.000 1.701 63 M HN 0.273 8.570 8.290 0.045 0.019 0.636 64 K N 0.851 121.289 120.400 0.063 0.000 2.202 64 K HA 0.042 4.416 4.320 0.090 0.000 0.264 64 K C -1.182 175.484 176.600 0.111 0.000 1.010 64 K CA -0.056 56.277 56.287 0.077 0.000 0.940 64 K CB 0.953 33.477 32.500 0.040 0.000 0.983 64 K HN -0.310 7.966 8.250 0.044 0.000 0.475 65 Y N 1.995 122.286 120.300 -0.016 0.000 2.326 65 Y HA 0.152 4.685 4.550 -0.028 0.000 0.331 65 Y C -0.214 175.671 175.900 -0.026 0.000 0.962 65 Y CA -0.950 57.136 58.100 -0.022 0.000 1.167 65 Y CB 1.083 39.533 38.460 -0.017 0.000 1.148 65 Y HN 0.216 8.606 8.280 0.183 0.000 0.463 66 T N 7.451 121.870 114.554 -0.225 0.000 2.903 66 T HA -0.131 4.179 4.350 -0.067 0.000 0.314 66 T C -1.574 173.091 174.700 -0.059 0.000 1.078 66 T CA 0.361 62.374 62.100 -0.145 0.000 1.114 66 T CB 0.701 69.444 68.868 -0.208 0.000 0.987 66 T HN 0.307 8.306 8.240 -0.402 0.000 0.548 67 N N 1.525 120.221 118.700 -0.006 0.000 2.269 67 N HA 0.035 4.826 4.740 0.085 0.000 0.304 67 N C -1.175 174.340 175.510 0.008 0.000 1.072 67 N CA -0.985 52.089 53.050 0.039 0.000 0.802 67 N CB 1.901 40.420 38.487 0.053 0.000 1.348 67 N HN -0.141 8.226 8.380 -0.021 0.000 0.484 68 V N -4.168 115.758 119.914 0.019 0.000 2.834 68 V HA 0.052 4.244 4.120 -0.007 -0.076 0.301 68 V C -0.572 175.527 176.094 0.008 0.000 1.066 68 V CA -1.076 61.228 62.300 0.006 0.000 1.052 68 V CB 0.696 32.526 31.823 0.011 0.000 1.021 68 V HN 0.162 8.378 8.190 0.043 0.000 0.480 69 K N 3.470 123.871 120.400 0.002 0.000 2.292 69 K HA 0.278 4.602 4.320 0.006 0.000 0.257 69 K C -1.297 175.305 176.600 0.003 0.000 0.940 69 K CA -1.281 55.008 56.287 0.003 0.000 0.811 69 K CB 2.684 35.184 32.500 -0.001 0.000 1.120 69 K HN -0.077 8.172 8.250 -0.002 0.000 0.428 70 K N 5.592 125.995 120.400 0.005 0.000 2.250 70 K HA 0.087 4.410 4.320 0.006 0.000 0.280 70 K C -0.688 175.914 176.600 0.003 0.000 1.098 70 K CA -0.579 55.711 56.287 0.005 0.000 0.916 70 K CB 0.323 32.827 32.500 0.007 0.000 1.209 70 K HN 0.485 8.739 8.250 0.006 0.000 0.461 71 V N 9.285 129.201 119.914 0.002 0.000 2.339 71 V HA -0.004 4.116 4.120 -0.001 0.000 0.261 71 V C -1.206 174.887 176.094 -0.002 0.000 1.058 71 V CA -1.036 61.263 62.300 -0.000 0.000 0.897 71 V CB -0.419 31.403 31.823 -0.002 0.000 1.052 71 V HN 0.282 8.382 8.190 0.003 0.091 0.480 72 K N 7.256 127.654 120.400 -0.003 0.000 2.219 72 K HA 0.173 4.644 4.320 -0.007 -0.156 0.280 72 K C -1.031 175.558 176.600 -0.018 0.000 1.104 72 K CA -0.930 55.352 56.287 -0.008 0.000 0.925 72 K CB -1.148 31.349 32.500 -0.004 0.000 1.261 72 K HN 0.040 8.289 8.250 -0.001 0.000 0.445 73 I N 4.912 125.462 120.570 -0.033 0.000 2.412 73 I HA 0.162 4.318 4.170 -0.023 0.000 0.296 73 I C -1.931 174.120 176.117 -0.110 0.000 0.987 73 I CA -1.580 59.692 61.300 -0.047 0.000 1.180 73 I CB 3.122 41.098 38.000 -0.040 0.000 1.340 73 I HN 0.230 8.421 8.210 -0.032 0.000 0.455 74 K N 8.933 129.286 120.400 -0.078 0.000 2.211 74 K HA 0.371 4.690 4.320 -0.265 -0.159 0.275 74 K C -1.191 175.309 176.600 -0.167 0.000 1.024 74 K CA -0.424 55.774 56.287 -0.149 0.000 0.887 74 K CB 0.859 33.345 32.500 -0.023 0.000 1.084 74 K HN 0.401 8.645 8.250 -0.010 0.000 0.463 75 K N 3.638 123.759 120.400 -0.464 0.000 2.395 75 K HA 0.310 4.670 4.320 -0.083 -0.090 0.247 75 K C -2.280 174.138 176.600 -0.304 0.000 0.973 75 K CA -1.302 54.771 56.287 -0.356 0.000 0.828 75 K CB 4.305 36.536 32.500 -0.448 0.000 1.272 75 K HN 0.690 8.502 8.250 -0.731 0.000 0.439 76 V N 0.349 120.180 119.914 -0.139 0.000 2.769 76 V HA 0.573 4.690 4.120 -0.212 -0.123 0.312 76 V C -2.628 173.417 176.094 -0.080 0.000 1.061 76 V CA -3.111 59.079 62.300 -0.184 0.000 0.931 76 V CB 3.428 35.105 31.823 -0.243 0.000 1.010 76 V HN 0.337 8.453 8.190 -0.123 0.000 0.433 77 Y N 1.453 121.712 120.300 -0.069 0.000 2.638 77 Y HA 1.013 5.687 4.550 -0.088 -0.177 0.335 77 Y C -2.711 173.279 175.900 0.151 0.000 1.155 77 Y CA -2.789 55.290 58.100 -0.035 0.000 1.046 77 Y CB 2.994 41.385 38.460 -0.116 0.000 1.303 77 Y HN 0.732 8.798 8.280 -0.357 0.000 0.460 78 F N -3.662 116.442 119.950 0.257 0.000 2.576 78 F HA 0.581 5.117 4.527 0.014 0.000 0.313 78 F C -2.228 173.709 175.800 0.229 0.000 1.078 78 F CA -2.016 56.077 58.000 0.155 0.000 0.921 78 F CB 2.993 42.063 39.000 0.118 0.000 1.232 78 F HN -0.077 8.264 8.300 0.069 0.000 0.459 79 E N 3.120 123.487 120.200 0.277 0.000 2.175 79 E HA 0.678 5.250 4.350 0.014 -0.213 0.278 79 E C 0.147 176.854 176.600 0.177 0.000 0.969 79 E CA -1.246 55.239 56.400 0.142 0.000 0.796 79 E CB 2.112 31.903 29.700 0.152 0.000 1.104 79 E HN 0.332 8.885 8.360 0.322 0.000 0.395 80 T N 0.590 115.196 114.554 0.087 0.000 2.814 80 T HA 0.157 4.628 4.350 0.201 0.000 0.284 80 T C 1.107 175.850 174.700 0.071 0.000 0.998 80 T CA -1.945 60.225 62.100 0.117 0.000 0.935 80 T CB 1.582 70.491 68.868 0.069 0.000 1.167 80 T HN 0.361 8.598 8.240 -0.005 0.000 0.545 81 L N -1.249 120.008 121.223 0.057 0.000 2.275 81 L HA -0.104 4.259 4.340 0.038 0.000 0.215 81 L C 0.916 177.798 176.870 0.021 0.000 1.119 81 L CA 2.425 57.286 54.840 0.035 0.000 0.790 81 L CB -0.465 41.610 42.059 0.026 0.000 0.919 81 L HN 0.703 8.972 8.230 0.064 0.000 0.443 82 D N -3.039 117.370 120.400 0.015 0.000 2.328 82 D HA 0.071 4.713 4.640 0.003 0.000 0.221 82 D C -0.198 176.098 176.300 -0.007 0.000 1.072 82 D CA -0.076 53.925 54.000 0.001 0.000 0.850 82 D CB 0.218 41.014 40.800 -0.006 0.000 0.922 82 D HN -0.604 7.729 8.370 0.020 0.049 0.516 83 N N -2.928 115.772 118.700 -0.000 0.000 2.741 83 N HA -0.449 4.296 4.740 0.007 0.000 0.251 83 N C -1.437 174.048 175.510 -0.041 0.000 1.112 83 N CA 1.471 54.515 53.050 -0.010 0.000 0.750 83 N CB -1.147 37.332 38.487 -0.012 0.000 1.119 83 N HN -0.165 8.019 8.380 0.014 0.205 0.561 84 V N -0.293 119.590 119.914 -0.051 0.000 2.461 84 V HA -0.131 4.080 4.120 -0.096 -0.149 0.275 84 V C -0.525 175.480 176.094 -0.149 0.000 1.047 84 V CA 0.095 62.339 62.300 -0.093 0.000 0.955 84 V CB 0.467 32.239 31.823 -0.084 0.000 0.988 84 V HN -0.605 7.520 8.190 -0.032 0.046 0.471 85 R N 7.610 127.989 120.500 -0.202 0.000 2.198 85 R HA 0.302 4.722 4.340 -0.174 -0.184 0.339 85 R C -0.363 175.741 176.300 -0.326 0.000 1.020 85 R CA -1.331 54.609 56.100 -0.266 0.000 0.864 85 R CB 0.375 30.385 30.300 -0.483 0.000 1.105 85 R HN 1.024 9.065 8.270 -0.194 0.113 0.463 86 V N 8.241 127.895 119.914 -0.433 0.000 2.370 86 V HA 0.090 4.274 4.120 -0.272 -0.227 0.257 86 V C -1.117 174.850 176.094 -0.212 0.000 1.064 86 V CA 0.432 62.503 62.300 -0.382 0.000 0.975 86 V CB -0.737 30.706 31.823 -0.634 0.000 1.067 86 V HN 0.611 8.439 8.190 -0.605 0.000 0.485 87 V N 8.556 128.271 119.914 -0.333 0.000 2.539 87 V HA 0.446 4.645 4.120 -0.132 -0.157 0.292 87 V C -0.683 175.214 176.094 -0.328 0.000 1.045 87 V CA -1.062 61.029 62.300 -0.349 0.000 0.945 87 V CB 1.701 33.116 31.823 -0.679 0.000 0.993 87 V HN 0.348 8.173 8.190 -0.429 0.108 0.464 88 T N 5.546 119.878 114.554 -0.371 0.000 2.932 88 T HA 0.339 4.595 4.350 -0.156 0.000 0.318 88 T C -1.959 172.606 174.700 -0.224 0.000 1.265 88 T CA -0.982 60.894 62.100 -0.374 0.000 1.036 88 T CB 3.262 71.600 68.868 -0.882 0.000 1.209 88 T HN 0.931 8.978 8.240 -0.322 0.000 0.484 89 D N 5.719 126.074 120.400 -0.075 0.000 2.426 89 D HA -0.086 4.554 4.640 -0.000 0.000 0.261 89 D C 0.140 176.464 176.300 0.039 0.000 1.245 89 D CA 2.087 56.085 54.000 -0.003 0.000 0.917 89 D CB 0.079 40.895 40.800 0.027 0.000 1.123 89 D HN 0.698 9.045 8.370 -0.037 0.000 0.508 90 Y N 7.377 127.624 120.300 -0.089 0.000 2.314 90 Y HA -0.394 4.177 4.550 0.034 0.000 0.293 90 Y C 0.823 176.758 175.900 0.059 0.000 1.129 90 Y CA 3.464 61.556 58.100 -0.014 0.000 1.201 90 Y CB 0.344 38.756 38.460 -0.081 0.000 0.999 90 Y HN -0.221 8.121 8.280 0.103 0.000 0.541 91 S N 0.036 115.751 115.700 0.026 0.000 2.356 91 S HA -0.392 4.020 4.470 -0.096 0.000 0.223 91 S C 1.901 176.464 174.600 -0.062 0.000 1.032 91 S CA 4.068 62.241 58.200 -0.045 0.000 1.005 91 S CB -0.690 62.509 63.200 -0.002 0.000 0.867 91 S HN -0.290 8.055 8.310 0.087 0.017 0.449 92 E N 2.320 122.517 120.200 -0.005 0.000 2.107 92 E HA -0.235 4.103 4.350 -0.020 0.000 0.191 92 E C 1.498 178.110 176.600 0.020 0.000 0.982 92 E CA 2.159 58.563 56.400 0.007 0.000 0.809 92 E CB -0.265 29.460 29.700 0.042 0.000 0.756 92 E HN -0.434 7.937 8.360 0.019 0.000 0.459 93 F N 0.927 120.808 119.950 -0.115 0.000 2.075 93 F HA -0.376 4.146 4.527 -0.009 0.000 0.297 93 F C 1.851 177.551 175.800 -0.167 0.000 1.113 93 F CA 3.648 61.591 58.000 -0.095 0.000 1.218 93 F CB 0.187 39.138 39.000 -0.081 0.000 0.984 93 F HN -0.007 8.205 8.300 0.153 0.179 0.472 94 Q N -1.990 117.612 119.800 -0.331 0.000 2.170 94 Q HA -0.501 3.557 4.340 -0.470 0.000 0.203 94 Q C 2.086 177.920 176.000 -0.277 0.000 0.976 94 Q CA 3.220 58.783 55.803 -0.400 0.000 0.858 94 Q CB -0.290 28.182 28.738 -0.444 0.000 0.907 94 Q HN 0.305 8.400 8.270 -0.292 0.000 0.433 95 K N 0.862 121.141 120.400 -0.203 0.000 2.063 95 K HA -0.275 3.968 4.320 -0.127 0.000 0.208 95 K C 2.629 179.129 176.600 -0.166 0.000 1.048 95 K CA 3.217 59.417 56.287 -0.144 0.000 0.928 95 K CB -0.250 32.194 32.500 -0.093 0.000 0.713 95 K HN -0.597 7.451 8.250 -0.184 0.091 0.442 96 I N -0.867 119.575 120.570 -0.214 0.000 2.353 96 I HA -0.428 3.625 4.170 -0.194 0.000 0.248 96 I C 1.582 177.491 176.117 -0.347 0.000 1.119 96 I CA 3.471 64.613 61.300 -0.263 0.000 1.417 96 I CB -0.032 37.798 38.000 -0.283 0.000 1.078 96 I HN -0.124 7.873 8.210 -0.208 0.087 0.421 97 L N 0.286 121.260 121.223 -0.416 0.000 2.012 97 L HA -0.470 3.663 4.340 -0.346 0.000 0.210 97 L C 2.300 179.057 176.870 -0.188 0.000 1.073 97 L CA 3.615 58.255 54.840 -0.334 0.000 0.748 97 L CB -0.746 41.103 42.059 -0.350 0.000 0.891 97 L HN 0.099 7.967 8.230 -0.478 0.075 0.431 98 K N -2.965 117.336 120.400 -0.164 0.000 2.211 98 K HA -0.304 3.970 4.320 -0.077 0.000 0.203 98 K C 2.159 178.704 176.600 -0.091 0.000 1.050 98 K CA 2.864 59.090 56.287 -0.103 0.000 0.945 98 K CB -0.454 31.991 32.500 -0.091 0.000 0.732 98 K HN 0.243 8.267 8.250 -0.196 0.109 0.451 99 K N -0.506 119.825 120.400 -0.116 0.000 2.001 99 K HA -0.205 4.072 4.320 -0.072 0.000 0.208 99 K C 1.922 178.471 176.600 -0.086 0.000 1.048 99 K CA 2.303 58.533 56.287 -0.095 0.000 0.932 99 K CB 0.145 32.580 32.500 -0.108 0.000 0.715 99 K HN -0.592 7.432 8.250 -0.150 0.135 0.437 100 R N -4.764 115.666 120.500 -0.118 0.000 2.275 100 R HA -0.021 4.282 4.340 -0.061 0.000 0.199 100 R C 0.521 176.795 176.300 -0.043 0.000 0.989 100 R CA 0.166 56.215 56.100 -0.085 0.000 1.016 100 R CB 0.565 30.788 30.300 -0.128 0.000 0.918 100 R HN -0.223 7.946 8.270 -0.168 0.000 0.473 101 G N 0.522 109.293 108.800 -0.048 0.000 2.198 101 G HA2 -0.330 3.617 3.960 -0.021 0.000 0.257 101 G HA3 -0.330 3.627 3.960 -0.006 0.000 0.257 101 G C -0.227 174.681 174.900 0.013 0.000 1.042 101 G CA 0.256 45.347 45.100 -0.016 0.000 0.791 101 G HN -0.157 7.921 8.290 -0.075 0.166 0.502 102 T N 2.348 116.909 114.554 0.011 0.000 2.775 102 T HA -0.207 4.206 4.350 0.105 0.000 0.287 102 T C -0.779 173.973 174.700 0.086 0.000 0.909 102 T CA 1.421 63.570 62.100 0.082 0.000 1.081 102 T CB -0.455 68.503 68.868 0.149 0.000 0.891 102 T HN -0.053 8.163 8.240 -0.039 0.000 0.544 103 K N 7.653 128.111 120.400 0.097 0.000 2.312 103 K HA 0.067 4.440 4.320 0.088 0.000 0.287 103 K C -0.656 176.038 176.600 0.158 0.000 1.062 103 K CA -0.528 55.822 56.287 0.104 0.000 0.934 103 K CB 0.692 33.242 32.500 0.083 0.000 1.027 103 K HN 0.055 8.362 8.250 0.095 0.000 0.478 104 L N 7.328 128.664 121.223 0.187 0.000 2.283 104 L HA 0.060 4.582 4.340 0.303 0.000 0.287 104 L C 0.111 177.157 176.870 0.293 0.000 1.073 104 L CA -0.460 54.546 54.840 0.277 0.000 0.822 104 L CB -0.124 42.114 42.059 0.298 0.000 1.186 104 L HN 0.387 8.711 8.230 0.156 0.000 0.436 105 E N 2.917 123.294 120.200 0.295 0.000 2.404 105 E HA -0.095 4.353 4.350 0.162 0.000 0.261 105 E C 0.170 176.882 176.600 0.187 0.000 1.074 105 E CA -0.202 56.319 56.400 0.201 0.000 0.917 105 E CB 0.873 30.624 29.700 0.085 0.000 0.965 105 E HN 0.251 8.805 8.360 0.324 0.000 0.433 106 H N -1.274 117.771 119.070 -0.042 0.000 2.462 106 H HA -0.176 4.312 4.556 -0.112 0.000 0.292 106 H C 0.381 175.588 175.328 -0.203 0.000 1.049 106 H CA 1.140 57.128 56.048 -0.099 0.000 1.334 106 H CB 0.581 30.326 29.762 -0.029 0.000 1.404 106 H HN 0.299 8.693 8.280 0.190 0.000 0.544 107 H N -0.643 118.359 119.070 -0.113 0.000 2.708 107 H HA 0.218 4.618 4.556 -0.259 0.000 0.320 107 H C -1.643 173.560 175.328 -0.209 0.000 0.991 107 H CA -1.117 54.823 56.048 -0.181 0.000 1.243 107 H CB 0.649 30.378 29.762 -0.055 0.000 1.446 107 H HN -0.406 7.925 8.280 0.106 0.013 0.502 108 H N 5.263 124.391 119.070 0.097 0.000 2.629 108 H HA 0.039 4.547 4.556 -0.080 0.000 0.357 108 H C 0.369 175.773 175.328 0.126 0.000 1.121 108 H CA -0.284 55.798 56.048 0.057 0.000 1.406 108 H CB 1.320 31.163 29.762 0.136 0.000 1.456 108 H HN 0.264 8.279 8.280 -0.442 0.000 0.579 109 H N 2.800 121.999 119.070 0.215 0.000 2.842 109 H HA 0.029 4.620 4.556 0.058 0.000 0.312 109 H C -0.526 174.627 175.328 -0.292 0.000 1.137 109 H CA 0.451 56.478 56.048 -0.035 0.000 1.176 109 H CB -1.407 28.261 29.762 -0.157 0.000 1.361 109 H HN 0.777 9.042 8.280 -0.025 0.000 0.557 110 H N -2.571 116.649 119.070 0.249 0.000 3.007 110 H HA 0.226 4.842 4.556 0.099 0.000 0.251 110 H C -1.225 174.224 175.328 0.202 0.000 1.188 110 H CA -0.337 55.800 56.048 0.149 0.000 1.017 110 H CB 1.877 31.673 29.762 0.057 0.000 1.805 110 H HN -0.401 7.964 8.280 0.356 0.129 0.659 111 H N 0.000 119.197 119.070 0.211 0.000 2.539 111 H HA 0.000 4.631 4.556 0.124 0.000 0.296 111 H CA 0.000 56.144 56.048 0.159 0.000 1.023 111 H CB 0.000 29.813 29.762 0.085 0.000 1.292 111 H HN 0.000 8.502 8.280 0.370 0.000 0.496