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 2l0r_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSKGVELRND SEGFIHEFGH AVDDYAGYLL DKNQSDLVTN SKKFIDIFKE DATA SEQUENCE EGSNLTSYGR TNEAEFFAEA FRLMHSTDHA ERLKVQKNAP KTFQFINDQI DATA SEQUENCE KFIINS 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 3.940 3.960 -0.033 0.000 0.244 1 G C 0.000 174.817 174.900 -0.139 0.000 0.946 1 G CA 0.000 45.035 45.100 -0.108 0.000 0.502 2 S N -0.969 114.666 115.700 -0.109 0.000 3.829 2 S HA -0.429 4.288 4.470 -0.063 -0.284 0.461 2 S C -1.291 173.259 174.600 -0.085 0.000 0.849 2 S CA 0.996 59.118 58.200 -0.130 0.000 1.323 2 S CB -1.060 61.950 63.200 -0.317 0.000 0.872 2 S HN -0.056 8.229 8.310 -0.042 0.000 0.613 3 K N 0.288 120.663 120.400 -0.042 0.000 2.477 3 K HA 0.234 4.535 4.320 -0.032 0.000 0.255 3 K C -1.158 175.438 176.600 -0.008 0.000 0.952 3 K CA -0.900 55.370 56.287 -0.027 0.000 0.826 3 K CB 3.817 36.301 32.500 -0.026 0.000 1.331 3 K HN -0.424 7.810 8.250 -0.025 0.000 0.437 4 G N -0.196 108.602 108.800 -0.003 0.000 2.766 4 G HA2 0.089 4.040 3.960 -0.014 0.000 0.206 4 G HA3 0.089 4.047 3.960 -0.004 0.000 0.206 4 G C -0.425 174.472 174.900 -0.005 0.000 2.072 4 G CA 0.097 45.192 45.100 -0.007 0.000 0.798 4 G HN -0.087 8.206 8.290 0.004 0.000 0.703 5 V N -2.450 117.465 119.914 0.001 0.000 3.799 5 V HA 0.194 4.317 4.120 0.005 0.000 0.273 5 V C 0.176 176.278 176.094 0.014 0.000 0.973 5 V CA -0.890 61.414 62.300 0.007 0.000 0.979 5 V CB 0.313 32.140 31.823 0.007 0.000 1.242 5 V HN -0.319 7.873 8.190 0.002 0.000 0.426 6 E N -0.108 120.104 120.200 0.019 0.000 1.979 6 E HA 0.001 4.404 4.350 0.029 -0.036 0.285 6 E C -0.522 176.091 176.600 0.022 0.000 1.188 6 E CA -0.794 55.622 56.400 0.026 0.000 1.214 6 E CB -2.534 27.185 29.700 0.032 0.000 1.210 6 E HN 0.276 8.646 8.360 0.018 0.000 0.477 7 L N -4.065 117.169 121.223 0.019 0.000 2.762 7 L HA 0.012 4.363 4.340 0.019 0.000 0.250 7 L C 0.476 177.361 176.870 0.026 0.000 1.160 7 L CA 0.838 55.690 54.840 0.020 0.000 0.951 7 L CB -1.462 40.607 42.059 0.016 0.000 1.148 7 L HN -0.116 8.036 8.230 0.018 0.088 0.424 8 R N -6.271 114.247 120.500 0.031 0.000 3.331 8 R HA -0.580 3.788 4.340 0.045 0.000 0.316 8 R C 0.469 176.797 176.300 0.046 0.000 0.631 8 R CA 3.132 59.256 56.100 0.040 0.000 1.595 8 R CB -2.715 27.607 30.300 0.036 0.000 1.609 8 R HN 0.180 8.308 8.270 0.031 0.160 0.455 9 N N -0.151 118.572 118.700 0.037 0.000 2.096 9 N HA -0.354 4.404 4.740 0.030 0.000 0.195 9 N C 1.731 177.265 175.510 0.039 0.000 1.017 9 N CA 3.022 56.091 53.050 0.032 0.000 0.870 9 N CB -0.476 38.025 38.487 0.023 0.000 1.024 9 N HN -0.048 8.271 8.380 0.033 0.080 0.434 10 D N -1.023 119.401 120.400 0.041 0.000 2.092 10 D HA -0.274 4.453 4.640 0.024 -0.073 0.193 10 D C 2.052 178.423 176.300 0.119 0.000 0.994 10 D CA 3.363 57.392 54.000 0.048 0.000 0.828 10 D CB 0.031 40.849 40.800 0.030 0.000 0.963 10 D HN 0.094 8.474 8.370 0.034 0.010 0.450 11 S N 0.413 116.190 115.700 0.127 0.000 2.362 11 S HA -0.209 4.413 4.470 0.253 0.000 0.221 11 S C 1.925 176.637 174.600 0.187 0.000 1.032 11 S CA 3.456 61.763 58.200 0.178 0.000 0.973 11 S CB -0.018 63.255 63.200 0.123 0.000 0.849 11 S HN -0.518 7.847 8.310 0.090 0.000 0.465 12 E N 0.796 121.073 120.200 0.129 0.000 2.208 12 E HA -0.147 4.286 4.350 0.137 0.000 0.193 12 E C 2.582 179.252 176.600 0.116 0.000 0.988 12 E CA 2.325 58.794 56.400 0.115 0.000 0.828 12 E CB -0.491 29.251 29.700 0.071 0.000 0.763 12 E HN 0.098 8.518 8.360 0.100 0.000 0.478 13 G N 0.160 109.013 108.800 0.087 0.000 2.434 13 G HA2 -0.292 3.609 3.960 -0.100 0.000 0.214 13 G HA3 -0.292 3.779 3.960 0.022 -0.098 0.214 13 G C 0.879 175.909 174.900 0.216 0.000 1.202 13 G CA 1.722 46.850 45.100 0.046 0.000 0.788 13 G HN -0.036 8.183 8.290 0.090 0.125 0.539 14 F N 4.076 124.070 119.950 0.075 0.000 2.091 14 F HA -0.233 4.558 4.527 0.102 -0.203 0.299 14 F C 2.016 177.942 175.800 0.211 0.000 1.103 14 F CA 0.586 58.659 58.000 0.122 0.000 1.228 14 F CB 0.211 39.275 39.000 0.107 0.000 0.984 14 F HN -0.181 8.203 8.300 0.327 0.112 0.477 15 I N -4.954 115.765 120.570 0.248 0.000 2.546 15 I HA -0.432 3.787 4.170 0.082 0.000 0.255 15 I C 0.850 177.156 176.117 0.315 0.000 1.163 15 I CA 3.793 65.215 61.300 0.203 0.000 1.457 15 I CB -0.909 37.251 38.000 0.265 0.000 1.092 15 I HN -0.019 8.354 8.210 0.272 0.000 0.434 16 H N 3.350 122.514 119.070 0.157 0.000 2.267 16 H HA -0.345 4.431 4.556 0.104 -0.158 0.297 16 H C 2.111 177.498 175.328 0.099 0.000 1.080 16 H CA 4.060 60.160 56.048 0.087 0.000 1.278 16 H CB 0.324 30.072 29.762 -0.024 0.000 1.365 16 H HN -0.645 7.723 8.280 0.323 0.105 0.489 17 E N -0.502 119.912 120.200 0.357 0.000 2.086 17 E HA -0.492 3.976 4.350 0.197 0.000 0.200 17 E C 2.222 178.918 176.600 0.160 0.000 1.012 17 E CA 3.106 59.647 56.400 0.235 0.000 0.812 17 E CB -0.298 29.536 29.700 0.224 0.000 0.743 17 E HN 0.094 8.667 8.360 0.355 0.000 0.453 18 F N 0.027 119.976 119.950 -0.002 0.000 2.095 18 F HA -0.371 4.084 4.527 -0.120 0.000 0.298 18 F C 1.953 177.517 175.800 -0.393 0.000 1.104 18 F CA 3.446 61.342 58.000 -0.175 0.000 1.232 18 F CB -0.104 38.741 39.000 -0.259 0.000 0.987 18 F HN 0.029 8.341 8.300 0.326 0.184 0.475 19 G N -2.535 106.094 108.800 -0.284 0.000 2.476 19 G HA2 -0.518 2.295 3.960 -1.912 0.000 0.218 19 G HA3 -0.518 3.191 3.960 -0.418 0.000 0.218 19 G C 0.806 175.637 174.900 -0.115 0.000 1.164 19 G CA 2.497 47.172 45.100 -0.709 0.000 0.768 19 G HN 0.124 8.409 8.290 -0.008 0.000 0.560 20 H N 3.285 122.314 119.070 -0.068 0.000 2.421 20 H HA -0.327 4.290 4.556 0.103 0.000 0.298 20 H C 2.043 177.353 175.328 -0.031 0.000 1.087 20 H CA 3.237 59.291 56.048 0.010 0.000 1.330 20 H CB 0.262 30.029 29.762 0.007 0.000 1.388 20 H HN -0.225 8.032 8.280 0.123 0.096 0.526 21 A N -1.706 121.142 122.820 0.047 0.000 1.968 21 A HA -0.227 4.112 4.320 0.031 0.000 0.217 21 A C 1.744 179.293 177.584 -0.058 0.000 1.169 21 A CA 2.735 54.740 52.037 -0.054 0.000 0.638 21 A CB -0.702 18.144 19.000 -0.258 0.000 0.812 21 A HN 0.040 8.063 8.150 -0.006 0.123 0.446 22 V N -0.762 119.101 119.914 -0.085 0.000 2.427 22 V HA -0.580 3.568 4.120 0.045 0.000 0.248 22 V C 1.258 177.395 176.094 0.071 0.000 1.051 22 V CA 4.659 66.967 62.300 0.012 0.000 1.048 22 V CB -0.340 31.450 31.823 -0.055 0.000 0.666 22 V HN -0.060 7.909 8.190 -0.155 0.127 0.456 23 D N -1.373 119.028 120.400 0.000 0.000 2.218 23 D HA -0.313 4.115 4.640 -0.353 0.000 0.204 23 D C 1.763 177.975 176.300 -0.148 0.000 0.976 23 D CA 3.371 57.217 54.000 -0.257 0.000 0.853 23 D CB -0.332 40.169 40.800 -0.498 0.000 0.939 23 D HN -0.181 8.155 8.370 0.065 0.073 0.481 24 D N 0.264 120.643 120.400 -0.035 0.000 2.091 24 D HA -0.267 4.372 4.640 -0.002 0.000 0.199 24 D C 1.626 177.995 176.300 0.115 0.000 0.980 24 D CA 3.307 57.332 54.000 0.041 0.000 0.831 24 D CB 0.144 40.998 40.800 0.090 0.000 0.987 24 D HN -0.674 7.498 8.370 -0.007 0.194 0.460 25 Y N 0.968 121.275 120.300 0.012 0.000 2.181 25 Y HA -0.449 4.138 4.550 0.062 0.000 0.288 25 Y C 1.366 177.300 175.900 0.057 0.000 1.146 25 Y CA 3.631 61.752 58.100 0.035 0.000 1.164 25 Y CB 0.016 38.473 38.460 -0.004 0.000 0.982 25 Y HN -0.411 7.992 8.280 0.206 0.000 0.515 26 A N -2.165 120.718 122.820 0.106 0.000 1.940 26 A HA -0.411 3.926 4.320 0.029 0.000 0.219 26 A C 2.159 179.709 177.584 -0.057 0.000 1.176 26 A CA 3.260 55.309 52.037 0.019 0.000 0.631 26 A CB -1.061 17.957 19.000 0.029 0.000 0.814 26 A HN 0.258 8.507 8.150 0.165 0.000 0.446 27 G N -2.192 106.571 108.800 -0.063 0.000 2.430 27 G HA2 -0.178 3.866 3.960 -0.088 0.000 0.216 27 G HA3 -0.178 3.811 3.960 -0.093 -0.085 0.216 27 G C 0.730 175.580 174.900 -0.084 0.000 1.146 27 G CA 0.773 45.824 45.100 -0.082 0.000 0.793 27 G HN -0.476 7.670 8.290 -0.044 0.118 0.537 28 Y N 0.095 120.290 120.300 -0.175 0.000 2.200 28 Y HA -0.246 4.226 4.550 -0.129 0.000 0.290 28 Y C 1.114 176.879 175.900 -0.225 0.000 1.137 28 Y CA 2.776 60.761 58.100 -0.191 0.000 1.163 28 Y CB 0.739 39.067 38.460 -0.219 0.000 0.988 28 Y HN -0.394 7.826 8.280 0.051 0.091 0.518 29 L N -5.097 116.056 121.223 -0.115 0.000 2.209 29 L HA -0.023 4.261 4.340 -0.093 0.000 0.207 29 L C 0.146 176.968 176.870 -0.080 0.000 1.094 29 L CA 1.714 56.466 54.840 -0.147 0.000 0.790 29 L CB 0.624 42.506 42.059 -0.295 0.000 0.932 29 L HN -0.408 7.684 8.230 -0.231 0.000 0.447 30 L N -4.186 116.993 121.223 -0.073 0.000 2.388 30 L HA 0.195 4.513 4.340 -0.038 0.000 0.264 30 L C -1.098 175.744 176.870 -0.047 0.000 0.998 30 L CA -1.019 53.794 54.840 -0.046 0.000 0.817 30 L CB 3.017 45.060 42.059 -0.028 0.000 1.338 30 L HN -0.254 7.833 8.230 -0.085 0.092 0.414 31 D N -1.403 118.978 120.400 -0.031 0.000 3.905 31 D HA -0.357 4.277 4.640 -0.010 0.000 0.274 31 D C -1.195 175.079 176.300 -0.042 0.000 2.034 31 D CA 1.651 55.635 54.000 -0.027 0.000 1.180 31 D CB -0.088 40.695 40.800 -0.028 0.000 0.918 31 D HN 0.315 8.670 8.370 -0.025 0.000 1.125 32 K N -1.718 118.653 120.400 -0.047 0.000 2.765 32 K HA 0.194 4.489 4.320 -0.042 0.000 0.168 32 K C -0.829 175.741 176.600 -0.051 0.000 1.849 32 K CA 0.272 56.536 56.287 -0.039 0.000 1.350 32 K CB 2.256 34.748 32.500 -0.013 0.000 2.021 32 K HN 0.425 8.647 8.250 -0.047 0.000 0.603 33 N N 0.364 119.032 118.700 -0.054 0.000 2.265 33 N HA 0.134 4.839 4.740 -0.058 0.000 0.300 33 N C -0.077 175.384 175.510 -0.081 0.000 1.148 33 N CA -0.945 52.071 53.050 -0.056 0.000 0.772 33 N CB 1.691 40.159 38.487 -0.032 0.000 1.434 33 N HN -0.434 8.173 8.380 -0.048 -0.255 0.481 34 Q N 1.471 121.221 119.800 -0.084 0.000 2.303 34 Q HA -0.405 3.879 4.340 -0.094 0.000 0.221 34 Q C -0.410 175.542 176.000 -0.081 0.000 1.081 34 Q CA 2.360 58.114 55.803 -0.081 0.000 0.985 34 Q CB 0.035 28.739 28.738 -0.057 0.000 1.093 34 Q HN 0.356 8.583 8.270 -0.072 0.000 0.464 35 S N -1.021 114.638 115.700 -0.068 0.000 2.714 35 S HA -0.169 4.265 4.470 -0.060 0.000 0.318 35 S C -0.204 174.345 174.600 -0.084 0.000 1.219 35 S CA 1.272 59.433 58.200 -0.065 0.000 1.175 35 S CB -0.151 63.020 63.200 -0.049 0.000 0.961 35 S HN -0.016 8.184 8.310 -0.061 0.074 0.518 36 D N 4.123 124.473 120.400 -0.083 0.000 2.317 36 D HA -0.069 4.540 4.640 -0.121 -0.041 0.211 36 D C -0.569 175.671 176.300 -0.101 0.000 0.966 36 D CA 1.427 55.372 54.000 -0.093 0.000 0.876 36 D CB 0.732 41.499 40.800 -0.056 0.000 0.927 36 D HN 0.264 8.593 8.370 -0.068 0.000 0.519 37 L N -4.401 116.751 121.223 -0.120 0.000 2.309 37 L HA 0.261 4.638 4.340 -0.142 -0.122 0.261 37 L C 0.079 176.847 176.870 -0.170 0.000 1.021 37 L CA -1.049 53.691 54.840 -0.166 0.000 0.823 37 L CB 3.315 45.226 42.059 -0.246 0.000 1.366 37 L HN -0.719 7.393 8.230 -0.114 0.049 0.423 38 V N 0.234 120.024 119.914 -0.207 0.000 3.141 38 V HA -0.072 3.997 4.120 -0.085 0.000 0.265 38 V C -0.146 175.860 176.094 -0.146 0.000 1.126 38 V CA 0.696 62.908 62.300 -0.146 0.000 1.141 38 V CB 0.699 32.456 31.823 -0.110 0.000 0.743 38 V HN 0.127 8.311 8.190 -0.265 -0.153 0.492 39 T N 0.849 115.232 114.554 -0.286 0.000 2.923 39 T HA -0.450 3.754 4.350 -0.243 0.000 0.320 39 T C 0.253 174.904 174.700 -0.082 0.000 1.074 39 T CA 3.331 65.295 62.100 -0.227 0.000 1.131 39 T CB 0.187 68.893 68.868 -0.271 0.000 1.058 39 T HN -0.321 7.903 8.240 -0.403 -0.226 0.535 40 N N 4.640 123.325 118.700 -0.025 0.000 2.727 40 N HA -0.352 4.451 4.740 0.105 0.000 0.249 40 N C -1.383 174.216 175.510 0.148 0.000 1.048 40 N CA 1.458 54.547 53.050 0.064 0.000 0.714 40 N CB -0.482 38.012 38.487 0.011 0.000 0.959 40 N HN 0.236 8.870 8.380 -0.060 -0.290 0.544 41 S N -1.465 114.336 115.700 0.168 0.000 2.823 41 S HA 0.148 4.769 4.470 0.252 0.000 0.316 41 S C 0.142 174.865 174.600 0.204 0.000 1.116 41 S CA -1.085 57.229 58.200 0.190 0.000 0.911 41 S CB 1.604 64.873 63.200 0.115 0.000 1.276 41 S HN -0.784 7.609 8.310 0.167 0.018 0.565 42 K N -0.621 119.843 120.400 0.105 0.000 10.062 42 K HA -0.367 3.953 4.320 0.001 0.000 0.515 42 K C -0.457 176.140 176.600 -0.006 0.000 0.373 42 K CA 2.466 58.793 56.287 0.067 0.000 1.953 42 K CB -0.355 32.245 32.500 0.166 0.000 0.729 42 K HN 0.561 8.851 8.250 0.066 0.000 1.124 43 K N 0.593 121.046 120.400 0.088 0.000 3.301 43 K HA 0.247 4.505 4.320 -0.102 0.000 0.170 43 K C -1.607 175.091 176.600 0.164 0.000 1.061 43 K CA -0.659 55.656 56.287 0.047 0.000 0.807 43 K CB 0.523 33.095 32.500 0.120 0.000 0.889 43 K HN -0.277 8.051 8.250 0.213 0.050 0.564 44 F N 0.364 120.362 119.950 0.081 0.000 1.954 44 F HA -0.347 4.380 4.527 0.053 -0.168 0.188 44 F C 1.147 176.984 175.800 0.062 0.000 0.998 44 F CA 0.279 58.315 58.000 0.059 0.000 0.636 44 F CB -2.115 36.910 39.000 0.042 0.000 0.565 44 F HN 0.038 8.329 8.300 -0.016 0.000 0.709 45 I N -2.392 118.325 120.570 0.245 0.000 5.435 45 I HA -0.647 3.771 4.170 0.171 -0.145 0.252 45 I C 0.223 176.418 176.117 0.130 0.000 1.714 45 I CA 1.243 62.649 61.300 0.177 0.000 1.669 45 I CB -0.435 37.658 38.000 0.156 0.000 3.059 45 I HN 0.218 8.764 8.210 0.251 -0.185 0.338 46 D N 0.903 121.381 120.400 0.131 0.000 2.088 46 D HA -0.350 4.325 4.640 0.059 0.000 0.191 46 D C 1.349 177.683 176.300 0.058 0.000 0.992 46 D CA 3.542 57.595 54.000 0.089 0.000 0.831 46 D CB 0.237 41.106 40.800 0.116 0.000 0.973 46 D HN -0.415 7.965 8.370 0.173 0.094 0.447 47 I N -2.421 118.215 120.570 0.110 0.000 2.151 47 I HA -0.423 3.846 4.170 0.166 0.000 0.243 47 I C 1.656 177.783 176.117 0.016 0.000 1.080 47 I CA 3.775 65.167 61.300 0.153 0.000 1.339 47 I CB -0.757 37.370 38.000 0.212 0.000 1.039 47 I HN 0.250 8.545 8.210 0.143 0.000 0.409 48 F N 0.261 119.979 119.950 -0.386 0.000 2.186 48 F HA -0.368 2.871 4.527 -2.147 0.000 0.299 48 F C 1.592 177.088 175.800 -0.505 0.000 1.090 48 F CA 2.400 59.827 58.000 -0.954 0.000 1.307 48 F CB -0.205 38.377 39.000 -0.697 0.000 1.019 48 F HN -0.318 8.019 8.300 0.062 0.000 0.489 49 K N -1.595 118.545 120.400 -0.433 0.000 2.026 49 K HA -0.355 3.514 4.320 -0.752 0.000 0.208 49 K C 1.856 178.242 176.600 -0.357 0.000 1.048 49 K CA 3.110 59.122 56.287 -0.459 0.000 0.929 49 K CB -0.228 32.148 32.500 -0.207 0.000 0.713 49 K HN -0.377 7.659 8.250 -0.172 0.110 0.439 50 E N -2.079 118.000 120.200 -0.202 0.000 2.022 50 E HA -0.153 4.129 4.350 -0.113 0.000 0.190 50 E C 2.258 178.806 176.600 -0.086 0.000 0.973 50 E CA 2.443 58.778 56.400 -0.109 0.000 0.816 50 E CB 0.187 29.870 29.700 -0.029 0.000 0.781 50 E HN -0.598 7.671 8.360 -0.152 0.000 0.456 51 E N -1.110 119.087 120.200 -0.006 0.000 2.150 51 E HA -0.162 4.263 4.350 0.125 0.000 0.193 51 E C 2.090 178.813 176.600 0.205 0.000 0.985 51 E CA 1.021 57.513 56.400 0.154 0.000 0.814 51 E CB -0.180 29.717 29.700 0.328 0.000 0.752 51 E HN -0.400 7.963 8.360 0.004 0.000 0.466 52 G N -1.910 106.793 108.800 -0.161 0.000 3.337 52 G HA2 -0.075 4.160 3.960 0.309 0.000 0.226 52 G HA3 -0.075 3.432 3.960 -0.905 -0.089 0.226 52 G C -1.305 173.465 174.900 -0.217 0.000 1.295 52 G CA 0.731 45.647 45.100 -0.308 0.000 1.427 52 G HN -0.375 7.559 8.290 -0.433 0.096 0.535 53 S N -2.615 113.048 115.700 -0.061 0.000 3.053 53 S HA 0.117 4.589 4.470 0.002 0.000 0.255 53 S C -0.991 173.638 174.600 0.048 0.000 0.976 53 S CA -0.598 57.588 58.200 -0.024 0.000 1.159 53 S CB 1.377 64.519 63.200 -0.096 0.000 1.110 53 S HN -0.384 7.800 8.310 -0.001 0.125 0.633 54 N N 1.267 120.032 118.700 0.109 0.000 2.372 54 N HA 0.102 4.884 4.740 0.070 0.000 0.242 54 N C 1.127 176.712 175.510 0.125 0.000 1.124 54 N CA 1.247 54.357 53.050 0.100 0.000 0.824 54 N CB 1.971 40.514 38.487 0.093 0.000 1.468 54 N HN -0.248 8.229 8.380 0.163 0.000 0.470 55 L N -1.257 120.074 121.223 0.179 0.000 2.083 55 L HA -0.156 4.257 4.340 0.121 0.000 0.209 55 L C 0.278 177.235 176.870 0.145 0.000 1.083 55 L CA 2.342 57.276 54.840 0.156 0.000 0.752 55 L CB 0.095 42.254 42.059 0.166 0.000 0.899 55 L HN -0.456 7.920 8.230 0.243 0.000 0.433 56 T N -6.580 108.077 114.554 0.171 0.000 2.629 56 T HA -0.063 4.357 4.350 0.116 0.000 0.289 56 T C -0.921 173.884 174.700 0.175 0.000 1.899 56 T CA -0.841 61.354 62.100 0.158 0.000 0.967 56 T CB 0.449 69.423 68.868 0.177 0.000 2.011 56 T HN -1.023 7.312 8.240 0.196 0.023 0.495 57 S N 0.597 116.372 115.700 0.124 0.000 2.383 57 S HA -0.220 4.299 4.470 0.083 0.000 0.229 57 S C 2.039 176.723 174.600 0.139 0.000 1.030 57 S CA 2.832 61.080 58.200 0.081 0.000 1.002 57 S CB -0.041 63.150 63.200 -0.015 0.000 0.829 57 S HN 0.304 8.673 8.310 0.098 0.000 0.467 58 Y N 1.828 122.229 120.300 0.168 0.000 2.333 58 Y HA -0.107 4.570 4.550 0.211 0.000 0.290 58 Y C 2.233 178.307 175.900 0.290 0.000 1.144 58 Y CA 1.806 60.040 58.100 0.223 0.000 1.228 58 Y CB -0.327 38.279 38.460 0.243 0.000 0.985 58 Y HN -0.596 7.836 8.280 0.276 0.013 0.542 59 G N -3.519 105.560 108.800 0.465 0.000 2.708 59 G HA2 -0.231 4.114 3.960 0.645 0.000 0.210 59 G HA3 -0.231 4.065 3.960 0.512 -0.029 0.210 59 G C -0.236 175.031 174.900 0.613 0.000 1.141 59 G CA 0.946 46.389 45.100 0.572 0.000 0.788 59 G HN -0.383 7.985 8.290 0.387 0.154 0.531 60 R N -3.080 117.683 120.500 0.439 0.000 2.549 60 R HA 0.415 5.146 4.340 0.429 -0.133 0.344 60 R C 0.073 176.589 176.300 0.359 0.000 0.979 60 R CA -0.894 55.419 56.100 0.356 0.000 1.140 60 R CB 1.439 31.825 30.300 0.144 0.000 1.377 60 R HN -0.281 7.995 8.270 0.364 0.212 0.541 61 T N -0.140 114.624 114.554 0.350 0.000 5.323 61 T HA -0.120 4.352 4.350 0.203 0.000 0.341 61 T C 0.364 175.211 174.700 0.244 0.000 0.998 61 T CA 0.216 62.477 62.100 0.269 0.000 1.043 61 T CB 0.698 69.736 68.868 0.283 0.000 1.660 61 T HN -0.547 7.824 8.240 0.406 0.113 0.395 62 N N 2.013 120.807 118.700 0.155 0.000 2.444 62 N HA -0.045 4.682 4.740 -0.021 0.000 0.255 62 N C 1.060 176.425 175.510 -0.242 0.000 1.255 62 N CA -0.058 52.990 53.050 -0.004 0.000 0.933 62 N CB 1.403 39.919 38.487 0.048 0.000 1.143 62 N HN 0.129 8.637 8.380 0.214 0.000 0.453 63 E N 3.413 123.233 120.200 -0.634 0.000 2.153 63 E HA -0.405 3.111 4.350 -1.390 0.000 0.194 63 E C 1.349 177.827 176.600 -0.202 0.000 0.988 63 E CA 3.804 59.687 56.400 -0.862 0.000 0.811 63 E CB 0.118 29.276 29.700 -0.903 0.000 0.746 63 E HN 0.648 8.685 8.360 -0.539 0.000 0.466 64 A N -2.853 119.887 122.820 -0.132 0.000 2.070 64 A HA -0.124 4.093 4.320 -0.172 0.000 0.220 64 A C 2.025 179.665 177.584 0.094 0.000 1.159 64 A CA 2.545 54.526 52.037 -0.093 0.000 0.656 64 A CB -0.680 18.256 19.000 -0.106 0.000 0.800 64 A HN 0.430 8.477 8.150 -0.160 0.008 0.453 65 E N -0.802 119.494 120.200 0.160 0.000 2.075 65 E HA -0.213 4.172 4.350 0.058 0.000 0.190 65 E C 1.953 178.615 176.600 0.102 0.000 0.969 65 E CA 2.326 58.819 56.400 0.156 0.000 0.815 65 E CB 0.254 30.153 29.700 0.331 0.000 0.776 65 E HN -0.429 7.821 8.360 0.106 0.174 0.457 66 F N 2.668 122.645 119.950 0.045 0.000 2.085 66 F HA -0.453 4.165 4.527 0.153 0.000 0.299 66 F C 1.315 177.138 175.800 0.039 0.000 1.096 66 F CA 3.467 61.519 58.000 0.087 0.000 1.227 66 F CB -0.061 39.007 39.000 0.113 0.000 0.983 66 F HN -0.398 8.079 8.300 0.295 0.000 0.482 67 F N -1.083 118.745 119.950 -0.204 0.000 2.102 67 F HA -0.517 3.753 4.527 -0.429 0.000 0.298 67 F C 0.906 176.582 175.800 -0.207 0.000 1.105 67 F CA 3.907 61.745 58.000 -0.270 0.000 1.239 67 F CB -0.024 38.885 39.000 -0.152 0.000 0.991 67 F HN 0.243 8.714 8.300 0.284 0.000 0.474 68 A N -0.982 121.760 122.820 -0.130 0.000 1.865 68 A HA -0.412 3.820 4.320 -0.146 0.000 0.217 68 A C 1.958 179.310 177.584 -0.387 0.000 1.191 68 A CA 3.067 54.931 52.037 -0.287 0.000 0.623 68 A CB -0.604 18.143 19.000 -0.421 0.000 0.826 68 A HN -0.580 7.492 8.150 0.008 0.082 0.444 69 E N -1.702 118.223 120.200 -0.459 0.000 2.150 69 E HA -0.296 4.050 4.350 -0.007 0.000 0.193 69 E C 1.900 178.403 176.600 -0.162 0.000 0.985 69 E CA 2.531 58.850 56.400 -0.136 0.000 0.814 69 E CB -0.484 29.256 29.700 0.066 0.000 0.752 69 E HN 0.197 8.250 8.360 -0.512 0.000 0.466 70 A N -0.292 122.337 122.820 -0.318 0.000 1.908 70 A HA -0.280 3.876 4.320 -0.274 0.000 0.218 70 A C 1.938 179.317 177.584 -0.341 0.000 1.181 70 A CA 2.783 54.593 52.037 -0.378 0.000 0.627 70 A CB -0.998 17.641 19.000 -0.601 0.000 0.818 70 A HN -0.115 7.719 8.150 -0.396 0.079 0.445 71 F N -0.093 119.552 119.950 -0.508 0.000 2.069 71 F HA -0.512 3.779 4.527 -0.394 0.000 0.298 71 F C 1.287 176.982 175.800 -0.173 0.000 1.113 71 F CA 4.246 62.026 58.000 -0.366 0.000 1.214 71 F CB 0.157 38.952 39.000 -0.342 0.000 0.978 71 F HN -0.183 7.837 8.300 -0.327 0.083 0.474 72 R N -0.410 120.150 120.500 0.101 0.000 2.132 72 R HA -0.449 3.975 4.340 0.140 0.000 0.233 72 R C 2.675 178.727 176.300 -0.415 0.000 1.125 72 R CA 3.124 59.200 56.100 -0.040 0.000 0.914 72 R CB -0.120 30.215 30.300 0.057 0.000 0.845 72 R HN -0.467 7.867 8.270 0.108 0.000 0.431 73 L N -1.484 119.598 121.223 -0.235 0.000 2.079 73 L HA -0.256 4.132 4.340 -0.171 -0.151 0.210 73 L C 2.800 179.547 176.870 -0.204 0.000 1.081 73 L CA 3.206 57.937 54.840 -0.181 0.000 0.752 73 L CB -0.701 41.318 42.059 -0.067 0.000 0.896 73 L HN 0.193 8.337 8.230 -0.144 0.000 0.433 74 M N -2.202 117.200 119.600 -0.330 0.000 2.149 74 M HA -0.398 3.883 4.480 -0.331 0.000 0.261 74 M C 0.823 176.955 176.300 -0.280 0.000 1.064 74 M CA 3.693 58.713 55.300 -0.467 0.000 1.102 74 M CB 0.122 32.221 32.600 -0.834 0.000 1.369 74 M HN 0.087 8.069 8.290 -0.355 0.095 0.408 75 H N -6.483 112.432 119.070 -0.258 0.000 2.586 75 H HA 0.195 4.660 4.556 -0.151 0.000 0.273 75 H C -0.411 174.873 175.328 -0.075 0.000 0.997 75 H CA -2.271 53.666 56.048 -0.186 0.000 1.177 75 H CB -0.924 28.671 29.762 -0.280 0.000 1.471 75 H HN -0.515 7.258 8.280 -0.637 0.124 0.538 76 S N 2.837 118.309 115.700 -0.379 0.000 2.626 76 S HA -0.141 4.149 4.470 -0.300 0.000 0.303 76 S C 0.982 175.575 174.600 -0.013 0.000 1.256 76 S CA 0.541 58.609 58.200 -0.219 0.000 1.069 76 S CB 1.123 64.224 63.200 -0.165 0.000 0.807 76 S HN -0.638 7.291 8.310 -0.442 0.116 0.500 77 T N 0.889 115.465 114.554 0.036 0.000 2.665 77 T HA -0.345 4.053 4.350 0.080 0.000 0.268 77 T C 0.607 175.345 174.700 0.063 0.000 1.035 77 T CA 2.612 64.750 62.100 0.064 0.000 1.151 77 T CB 0.129 69.032 68.868 0.058 0.000 0.862 77 T HN 0.286 8.543 8.240 0.030 0.000 0.438 78 D N 1.726 122.136 120.400 0.017 0.000 2.357 78 D HA -0.065 4.558 4.640 -0.028 0.000 0.265 78 D C 0.838 177.120 176.300 -0.029 0.000 1.334 78 D CA -0.303 53.679 54.000 -0.029 0.000 0.984 78 D CB -0.216 40.549 40.800 -0.059 0.000 1.077 78 D HN 0.018 8.384 8.370 0.001 0.005 0.514 79 H N 4.458 123.524 119.070 -0.006 0.000 2.421 79 H HA -0.249 4.418 4.556 0.002 -0.110 0.298 79 H C 0.934 176.254 175.328 -0.012 0.000 1.087 79 H CA 2.398 58.443 56.048 -0.004 0.000 1.330 79 H CB -0.383 29.377 29.762 -0.003 0.000 1.388 79 H HN -0.087 8.290 8.280 0.161 0.000 0.526 80 A N -0.018 122.540 122.820 -0.437 0.000 1.940 80 A HA -0.366 3.854 4.320 -0.167 0.000 0.219 80 A C 1.952 179.474 177.584 -0.104 0.000 1.176 80 A CA 2.921 54.806 52.037 -0.254 0.000 0.631 80 A CB -1.291 17.536 19.000 -0.288 0.000 0.814 80 A HN 0.182 8.073 8.150 -0.660 -0.137 0.446 81 E N -2.520 117.630 120.200 -0.085 0.000 2.130 81 E HA -0.390 3.939 4.350 -0.034 0.000 0.196 81 E C 2.432 179.032 176.600 0.001 0.000 0.998 81 E CA 3.240 59.617 56.400 -0.038 0.000 0.806 81 E CB -0.126 29.549 29.700 -0.042 0.000 0.738 81 E HN -0.322 8.144 8.360 -0.115 -0.175 0.459 82 R N -1.633 118.886 120.500 0.030 0.000 2.066 82 R HA -0.260 4.338 4.340 0.200 -0.139 0.232 82 R C 2.724 179.029 176.300 0.009 0.000 1.131 82 R CA 2.978 59.156 56.100 0.130 0.000 0.955 82 R CB -0.126 30.295 30.300 0.202 0.000 0.851 82 R HN -0.732 7.397 8.270 0.014 0.150 0.432 83 L N -1.789 119.401 121.223 -0.055 0.000 2.265 83 L HA -0.149 4.063 4.340 -0.213 0.000 0.215 83 L C 2.266 179.095 176.870 -0.068 0.000 1.117 83 L CA 1.865 56.640 54.840 -0.109 0.000 0.782 83 L CB -1.738 40.281 42.059 -0.068 0.000 0.914 83 L HN -0.302 7.849 8.230 -0.017 0.069 0.441 84 K N -0.677 119.705 120.400 -0.029 0.000 2.057 84 K HA -0.255 4.058 4.320 -0.012 0.000 0.207 84 K C 2.260 178.869 176.600 0.016 0.000 1.049 84 K CA 3.209 59.492 56.287 -0.006 0.000 0.931 84 K CB -0.864 31.639 32.500 0.004 0.000 0.714 84 K HN -0.200 7.890 8.250 -0.023 0.147 0.440 85 V N -0.025 119.917 119.914 0.047 0.000 2.237 85 V HA -0.498 3.680 4.120 0.096 0.000 0.245 85 V C 1.975 178.106 176.094 0.062 0.000 1.046 85 V CA 4.341 66.705 62.300 0.107 0.000 1.007 85 V CB -0.214 31.741 31.823 0.220 0.000 0.638 85 V HN -0.753 7.386 8.190 0.051 0.082 0.445 86 Q N -1.579 118.159 119.800 -0.103 0.000 2.061 86 Q HA -0.384 4.057 4.340 -0.079 -0.149 0.204 86 Q C 3.271 179.225 176.000 -0.077 0.000 0.984 86 Q CA 2.864 58.548 55.803 -0.199 0.000 0.846 86 Q CB -0.253 28.184 28.738 -0.502 0.000 0.902 86 Q HN -0.227 7.924 8.270 -0.197 0.000 0.421 87 K N 0.346 120.704 120.400 -0.071 0.000 2.044 87 K HA -0.304 3.994 4.320 -0.038 0.000 0.210 87 K C 1.703 178.305 176.600 0.003 0.000 1.049 87 K CA 2.788 59.055 56.287 -0.033 0.000 0.927 87 K CB -0.087 32.393 32.500 -0.032 0.000 0.713 87 K HN -0.067 8.126 8.250 -0.095 0.000 0.443 88 N N -3.675 115.039 118.700 0.023 0.000 2.467 88 N HA -0.067 4.695 4.740 0.038 0.000 0.184 88 N C -1.737 173.818 175.510 0.076 0.000 1.106 88 N CA 1.051 54.129 53.050 0.047 0.000 0.892 88 N CB 0.831 39.352 38.487 0.056 0.000 0.969 88 N HN -0.381 8.010 8.380 0.017 0.000 0.454 89 A N -3.094 119.777 122.820 0.085 0.000 3.200 89 A HA 0.624 5.261 4.320 0.132 -0.238 0.274 89 A C -3.125 174.537 177.584 0.130 0.000 1.220 89 A CA -1.744 50.372 52.037 0.131 0.000 0.904 89 A CB 0.239 19.346 19.000 0.178 0.000 1.415 89 A HN -0.163 7.837 8.150 0.061 0.186 0.630 90 P HA 0.086 4.591 4.420 0.047 -0.056 0.258 90 P C -1.466 175.910 177.300 0.126 0.000 1.403 90 P CA 0.608 63.755 63.100 0.077 0.000 0.826 90 P CB -1.177 30.548 31.700 0.041 0.000 1.414 91 K N -6.946 113.562 120.400 0.180 0.000 2.770 91 K HA 0.101 4.542 4.320 0.202 0.000 0.195 91 K C 0.818 177.594 176.600 0.292 0.000 1.515 91 K CA 0.615 57.032 56.287 0.217 0.000 1.199 91 K CB 0.983 33.597 32.500 0.191 0.000 1.681 91 K HN -0.600 7.632 8.250 0.190 0.132 0.586 92 T N 4.673 119.398 114.554 0.285 0.000 2.684 92 T HA -0.339 4.190 4.350 0.298 0.000 0.267 92 T C 1.594 176.427 174.700 0.223 0.000 1.036 92 T CA 4.120 66.374 62.100 0.255 0.000 1.148 92 T CB -0.514 68.460 68.868 0.177 0.000 0.863 92 T HN -0.487 7.912 8.240 0.264 0.000 0.436 93 F N 1.923 121.910 119.950 0.062 0.000 2.095 93 F HA -0.474 4.036 4.527 -0.028 0.000 0.298 93 F C 1.369 177.207 175.800 0.064 0.000 1.104 93 F CA 4.411 62.424 58.000 0.022 0.000 1.232 93 F CB -0.063 38.940 39.000 0.005 0.000 0.987 93 F HN -0.661 7.848 8.300 0.349 0.000 0.475 94 Q N -1.063 118.965 119.800 0.379 0.000 2.234 94 Q HA -0.447 4.056 4.340 0.272 0.000 0.206 94 Q C 1.908 178.025 176.000 0.194 0.000 0.980 94 Q CA 3.183 59.141 55.803 0.258 0.000 0.869 94 Q CB -0.319 28.543 28.738 0.206 0.000 0.912 94 Q HN 0.294 8.794 8.270 0.384 0.000 0.436 95 F N 0.958 120.968 119.950 0.100 0.000 2.084 95 F HA -0.342 4.259 4.527 0.124 0.000 0.296 95 F C 1.595 177.448 175.800 0.089 0.000 1.111 95 F CA 3.979 62.050 58.000 0.117 0.000 1.224 95 F CB 0.060 39.166 39.000 0.176 0.000 0.991 95 F HN -0.247 8.121 8.300 0.391 0.167 0.471 96 I N -1.526 119.213 120.570 0.282 0.000 2.361 96 I HA -0.600 3.759 4.170 0.315 0.000 0.251 96 I C 0.980 177.075 176.117 -0.038 0.000 1.133 96 I CA 2.988 64.338 61.300 0.083 0.000 1.413 96 I CB -0.533 37.316 38.000 -0.251 0.000 1.073 96 I HN -0.295 8.035 8.210 0.200 0.000 0.424 97 N N -1.985 116.666 118.700 -0.081 0.000 2.331 97 N HA -0.282 4.393 4.740 -0.108 0.000 0.180 97 N C 2.345 177.849 175.510 -0.010 0.000 1.019 97 N CA 2.487 55.503 53.050 -0.058 0.000 0.881 97 N CB 0.416 38.916 38.487 0.021 0.000 0.972 97 N HN -0.274 7.972 8.380 -0.060 0.098 0.435 98 D N 1.027 121.412 120.400 -0.025 0.000 2.097 98 D HA -0.137 4.477 4.640 -0.043 0.000 0.197 98 D C 1.269 177.540 176.300 -0.048 0.000 0.984 98 D CA 2.528 56.486 54.000 -0.070 0.000 0.826 98 D CB 0.271 40.956 40.800 -0.193 0.000 0.973 98 D HN -0.097 8.037 8.370 -0.017 0.226 0.460 99 Q N -2.026 117.761 119.800 -0.022 0.000 2.259 99 Q HA -0.024 4.347 4.340 0.053 0.000 0.228 99 Q C -0.485 175.594 176.000 0.132 0.000 0.909 99 Q CA -1.447 54.408 55.803 0.086 0.000 0.948 99 Q CB -0.750 28.117 28.738 0.215 0.000 1.041 99 Q HN -0.319 7.928 8.270 -0.038 0.000 0.445 100 I N 1.174 121.782 120.570 0.063 0.000 2.680 100 I HA -0.262 3.942 4.170 0.056 0.000 0.286 100 I C -0.760 175.430 176.117 0.122 0.000 1.144 100 I CA 0.768 62.107 61.300 0.065 0.000 1.370 100 I CB -0.741 37.273 38.000 0.023 0.000 1.420 100 I HN -0.776 7.258 8.210 0.028 0.192 0.540 101 K N 8.774 129.292 120.400 0.197 0.000 1.893 101 K HA 0.265 4.717 4.320 0.220 0.000 0.252 101 K C -0.979 175.834 176.600 0.356 0.000 0.877 101 K CA -0.762 55.675 56.287 0.250 0.000 0.735 101 K CB 2.487 35.118 32.500 0.217 0.000 1.814 101 K HN 0.085 8.466 8.250 0.219 0.000 0.602 102 F N -0.020 119.982 119.950 0.087 0.000 2.496 102 F HA 0.069 4.624 4.527 0.046 0.000 0.373 102 F C -1.654 174.161 175.800 0.024 0.000 1.379 102 F CA -0.026 58.004 58.000 0.049 0.000 1.066 102 F CB 0.854 39.874 39.000 0.033 0.000 1.338 102 F HN -0.049 8.458 8.300 0.346 0.000 0.505 103 I N 2.315 122.953 120.570 0.114 0.000 2.494 103 I HA -0.046 4.059 4.170 -0.109 0.000 0.289 103 I C 0.037 176.098 176.117 -0.094 0.000 1.106 103 I CA -0.692 60.579 61.300 -0.049 0.000 1.369 103 I CB -0.409 37.547 38.000 -0.072 0.000 1.410 103 I HN -0.470 7.837 8.210 0.162 0.000 0.523 104 I N 7.476 127.955 120.570 -0.152 0.000 9.256 104 I HA -0.409 3.678 4.170 -0.137 0.000 0.140 104 I C -2.396 173.630 176.117 -0.150 0.000 1.871 104 I CA 0.546 61.764 61.300 -0.137 0.000 2.039 104 I CB 0.369 38.289 38.000 -0.133 0.000 3.985 104 I HN 0.267 8.386 8.210 -0.151 0.000 0.170 105 N N 0.442 119.068 118.700 -0.124 0.000 4.035 105 N HA -0.114 4.578 4.740 -0.080 0.000 0.258 105 N C -1.758 173.733 175.510 -0.031 0.000 2.100 105 N CA -0.120 52.884 53.050 -0.077 0.000 2.541 105 N CB 0.311 38.755 38.487 -0.072 0.000 0.512 105 N HN -0.086 8.196 8.380 -0.163 0.000 0.523 106 S N 0.000 115.690 115.700 -0.017 0.000 2.498 106 S HA 0.000 4.460 4.470 -0.017 0.000 0.327 106 S CA 0.000 58.180 58.200 -0.033 0.000 1.107 106 S CB 0.000 63.162 63.200 -0.064 0.000 0.593 106 S HN 0.000 8.317 8.310 0.011 0.000 0.517