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 2kgj_1_A DATA FIRST_RESID 1 DATA SEQUENCE TQPQRTRYSI IQTKTEDEAK AVLDELNKGG DFAALAKEKS ADIISARNGG DATA SEQUENCE DMGWLEDATI PDELKNAGLK EKGQLSGVIK SSVGFLIVRL DDIQAAHHHH DATA SEQUENCE HH 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 T HA 0.000 4.358 4.350 0.014 0.000 0.228 1 T C 0.000 174.712 174.700 0.019 0.000 1.109 1 T CA 0.000 62.110 62.100 0.017 0.000 1.349 1 T CB 0.000 68.876 68.868 0.014 0.000 0.612 2 Q N 3.604 123.415 119.800 0.018 0.000 2.565 2 Q HA 0.541 4.892 4.340 0.018 0.000 0.294 2 Q C -2.657 173.348 176.000 0.009 0.000 1.005 2 Q CA -1.857 53.957 55.803 0.017 0.000 0.771 2 Q CB 1.335 30.089 28.738 0.026 0.000 1.486 2 Q HN 0.012 8.292 8.270 0.016 0.000 0.422 3 P HA 0.247 4.673 4.420 0.010 0.000 0.281 3 P C -0.838 176.456 177.300 -0.010 0.000 1.252 3 P CA -0.347 62.756 63.100 0.005 0.000 0.778 3 P CB 1.333 33.040 31.700 0.012 0.000 0.895 4 Q N 1.000 120.800 119.800 -0.001 0.000 2.443 4 Q HA -0.127 4.277 4.340 -0.030 -0.082 0.232 4 Q C -0.870 175.142 176.000 0.021 0.000 1.026 4 Q CA 0.239 56.040 55.803 -0.003 0.000 0.924 4 Q CB 0.948 29.692 28.738 0.010 0.000 1.256 4 Q HN 0.165 8.440 8.270 0.008 0.000 0.519 5 R N -0.907 119.618 120.500 0.043 0.000 2.803 5 R HA 0.800 5.331 4.340 0.135 -0.110 0.276 5 R C -0.980 175.517 176.300 0.328 0.000 0.978 5 R CA -1.149 55.046 56.100 0.160 0.000 0.939 5 R CB 4.311 34.677 30.300 0.109 0.000 1.179 5 R HN 0.547 8.829 8.270 0.020 0.000 0.472 6 T N 2.584 117.305 114.554 0.280 0.000 2.916 6 T HA 0.431 4.819 4.350 0.063 0.000 0.298 6 T C -2.018 172.397 174.700 -0.474 0.000 1.031 6 T CA -0.583 61.473 62.100 -0.073 0.000 0.993 6 T CB 3.097 71.751 68.868 -0.356 0.000 1.045 6 T HN 0.752 9.140 8.240 0.246 0.000 0.454 7 R N 6.594 126.404 120.500 -1.149 0.000 2.215 7 R HA 0.360 4.237 4.340 -1.036 -0.159 0.336 7 R C -1.833 174.013 176.300 -0.757 0.000 0.996 7 R CA -1.267 54.052 56.100 -1.302 0.000 0.847 7 R CB 1.343 30.405 30.300 -2.064 0.000 1.127 7 R HN 0.203 7.839 8.270 -1.057 0.000 0.465 8 Y N 7.102 127.183 120.300 -0.366 0.000 2.387 8 Y HA 0.663 5.198 4.550 -0.264 -0.144 0.336 8 Y C -0.601 175.169 175.900 -0.216 0.000 1.067 8 Y CA -1.254 56.697 58.100 -0.248 0.000 1.114 8 Y CB 3.004 41.370 38.460 -0.156 0.000 1.208 8 Y HN -0.295 7.834 8.280 -0.252 0.000 0.458 9 S N 1.570 117.253 115.700 -0.029 0.000 2.454 9 S HA 0.762 5.393 4.470 0.017 -0.151 0.306 9 S C -1.177 173.433 174.600 0.016 0.000 1.100 9 S CA -1.209 56.966 58.200 -0.042 0.000 1.087 9 S CB 1.140 64.243 63.200 -0.160 0.000 1.019 9 S HN 0.889 9.062 8.310 -0.047 0.108 0.480 10 I N -1.604 119.047 120.570 0.134 0.000 2.722 10 I HA 1.205 5.803 4.170 0.187 -0.315 0.295 10 I C -1.872 174.353 176.117 0.179 0.000 1.161 10 I CA -1.599 59.789 61.300 0.146 0.000 1.032 10 I CB 4.300 42.321 38.000 0.035 0.000 1.244 10 I HN 0.502 8.796 8.210 0.140 0.000 0.421 11 I N -2.875 117.802 120.570 0.179 0.000 2.722 11 I HA 0.509 4.722 4.170 0.072 0.000 0.295 11 I C -2.615 173.542 176.117 0.067 0.000 1.161 11 I CA -1.697 59.658 61.300 0.093 0.000 1.032 11 I CB 4.272 42.285 38.000 0.023 0.000 1.244 11 I HN 0.467 8.802 8.210 0.208 0.000 0.421 12 Q N 5.845 125.670 119.800 0.041 0.000 2.290 12 Q HA 0.648 5.184 4.340 0.061 -0.159 0.259 12 Q C -0.342 175.684 176.000 0.045 0.000 0.941 12 Q CA -1.646 54.184 55.803 0.044 0.000 0.912 12 Q CB 3.041 31.794 28.738 0.025 0.000 1.244 12 Q HN 0.374 8.661 8.270 0.030 0.000 0.441 13 T N 4.951 119.554 114.554 0.081 0.000 2.945 13 T HA 0.493 4.868 4.350 0.042 0.000 0.286 13 T C 0.854 175.622 174.700 0.114 0.000 1.025 13 T CA -2.184 59.965 62.100 0.081 0.000 1.039 13 T CB 2.848 71.764 68.868 0.081 0.000 1.068 13 T HN 0.927 9.128 8.240 0.116 0.108 0.497 14 K N 0.099 120.549 120.400 0.083 0.000 2.025 14 K HA -0.162 4.200 4.320 0.071 0.000 0.207 14 K C 0.137 176.835 176.600 0.165 0.000 1.049 14 K CA 2.816 59.155 56.287 0.088 0.000 0.933 14 K CB -0.205 32.325 32.500 0.049 0.000 0.714 14 K HN 0.472 8.754 8.250 0.053 0.000 0.438 15 T N -6.687 107.967 114.554 0.167 0.000 2.804 15 T HA 0.215 4.828 4.350 0.437 0.000 0.290 15 T C -0.152 174.514 174.700 -0.056 0.000 1.099 15 T CA -1.654 60.569 62.100 0.204 0.000 1.011 15 T CB 2.556 71.472 68.868 0.080 0.000 1.291 15 T HN -0.763 7.536 8.240 0.098 0.000 0.523 16 E N 1.196 121.084 120.200 -0.521 0.000 2.153 16 E HA -0.401 3.094 4.350 -1.424 0.000 0.194 16 E C 1.573 177.938 176.600 -0.392 0.000 0.988 16 E CA 3.970 59.789 56.400 -0.969 0.000 0.811 16 E CB -0.120 29.004 29.700 -0.959 0.000 0.746 16 E HN 0.525 8.737 8.360 -0.246 0.000 0.466 17 D N -1.988 118.284 120.400 -0.214 0.000 2.104 17 D HA -0.285 4.282 4.640 -0.122 0.000 0.194 17 D C 2.122 178.363 176.300 -0.098 0.000 0.994 17 D CA 3.758 57.685 54.000 -0.122 0.000 0.830 17 D CB -0.257 40.502 40.800 -0.069 0.000 0.959 17 D HN 0.320 8.561 8.370 -0.182 0.020 0.452 18 E N -1.164 118.989 120.200 -0.079 0.000 2.072 18 E HA -0.316 4.007 4.350 -0.045 0.000 0.191 18 E C 2.166 178.729 176.600 -0.063 0.000 0.985 18 E CA 2.601 58.971 56.400 -0.050 0.000 0.801 18 E CB -0.362 29.330 29.700 -0.012 0.000 0.750 18 E HN -0.503 7.723 8.360 -0.073 0.091 0.452 19 A N 0.410 123.174 122.820 -0.092 0.000 1.883 19 A HA -0.387 3.915 4.320 -0.030 0.000 0.217 19 A C 2.100 179.635 177.584 -0.081 0.000 1.186 19 A CA 3.382 55.370 52.037 -0.080 0.000 0.624 19 A CB -0.729 18.190 19.000 -0.136 0.000 0.822 19 A HN -0.008 7.994 8.150 -0.130 0.070 0.444 20 K N -1.444 118.887 120.400 -0.115 0.000 2.063 20 K HA -0.376 3.901 4.320 -0.071 0.000 0.208 20 K C 2.400 178.966 176.600 -0.056 0.000 1.048 20 K CA 3.049 59.286 56.287 -0.083 0.000 0.928 20 K CB -0.670 31.773 32.500 -0.096 0.000 0.713 20 K HN 0.365 8.405 8.250 -0.165 0.111 0.442 21 A N -1.447 121.338 122.820 -0.058 0.000 1.933 21 A HA -0.182 4.114 4.320 -0.041 0.000 0.218 21 A C 2.377 179.932 177.584 -0.048 0.000 1.175 21 A CA 2.956 54.965 52.037 -0.048 0.000 0.628 21 A CB -0.829 18.142 19.000 -0.047 0.000 0.814 21 A HN -0.316 7.712 8.150 -0.069 0.081 0.444 22 V N -0.469 119.412 119.914 -0.055 0.000 2.323 22 V HA -0.441 3.623 4.120 -0.092 0.000 0.244 22 V C 1.744 177.819 176.094 -0.032 0.000 1.041 22 V CA 5.106 67.363 62.300 -0.070 0.000 1.025 22 V CB 0.145 31.915 31.823 -0.088 0.000 0.656 22 V HN -0.318 7.729 8.190 -0.055 0.110 0.451 23 L N -3.591 117.629 121.223 -0.005 0.000 2.217 23 L HA -0.241 4.140 4.340 0.068 0.000 0.211 23 L C 1.619 178.498 176.870 0.016 0.000 1.107 23 L CA 3.515 58.372 54.840 0.028 0.000 0.783 23 L CB -1.112 40.962 42.059 0.025 0.000 0.919 23 L HN 0.375 8.485 8.230 -0.019 0.109 0.442 24 D N -0.372 120.025 120.400 -0.006 0.000 2.117 24 D HA -0.343 4.296 4.640 -0.003 0.000 0.197 24 D C 1.522 177.822 176.300 -0.000 0.000 0.987 24 D CA 3.955 57.951 54.000 -0.006 0.000 0.829 24 D CB 0.027 40.817 40.800 -0.017 0.000 0.961 24 D HN 0.073 8.314 8.370 -0.018 0.119 0.460 25 E N -1.237 118.959 120.200 -0.006 0.000 2.047 25 E HA -0.189 4.159 4.350 -0.003 0.000 0.191 25 E C 2.502 179.114 176.600 0.020 0.000 0.987 25 E CA 2.248 58.647 56.400 -0.003 0.000 0.799 25 E CB 0.209 29.895 29.700 -0.023 0.000 0.752 25 E HN -0.756 7.594 8.360 -0.015 0.000 0.449 26 L N -4.418 116.830 121.223 0.042 0.000 2.465 26 L HA -0.111 4.283 4.340 0.091 0.000 0.224 26 L C 1.917 178.830 176.870 0.071 0.000 1.145 26 L CA 2.396 57.292 54.840 0.093 0.000 0.834 26 L CB -0.982 41.200 42.059 0.205 0.000 0.944 26 L HN -0.391 7.857 8.230 0.030 0.000 0.451 27 N N -0.279 118.449 118.700 0.046 0.000 2.309 27 N HA -0.237 4.524 4.740 0.036 0.000 0.182 27 N C 1.342 176.867 175.510 0.025 0.000 1.018 27 N CA 2.687 55.756 53.050 0.032 0.000 0.876 27 N CB 0.083 38.581 38.487 0.019 0.000 0.972 27 N HN -0.083 8.167 8.380 0.038 0.152 0.434 28 K N -2.518 117.896 120.400 0.024 0.000 2.155 28 K HA -0.051 4.278 4.320 0.016 0.000 0.203 28 K C 0.579 177.194 176.600 0.026 0.000 1.052 28 K CA -0.016 56.283 56.287 0.020 0.000 0.948 28 K CB 0.457 32.965 32.500 0.015 0.000 0.728 28 K HN -0.638 7.512 8.250 0.024 0.114 0.448 29 G N -1.711 107.112 108.800 0.039 0.000 2.204 29 G HA2 -0.220 3.878 3.960 0.065 0.000 0.244 29 G HA3 -0.220 3.762 3.960 0.037 0.000 0.244 29 G C 0.174 175.101 174.900 0.045 0.000 1.062 29 G CA 0.185 45.313 45.100 0.047 0.000 0.798 29 G HN -0.538 7.665 8.290 0.043 0.112 0.496 30 G N -0.104 108.723 108.800 0.044 0.000 2.508 30 G HA2 -0.052 3.927 3.960 0.032 0.000 0.212 30 G HA3 -0.052 3.925 3.960 0.028 0.000 0.212 30 G C -1.108 173.822 174.900 0.050 0.000 1.206 30 G CA 0.060 45.183 45.100 0.037 0.000 0.822 30 G HN 0.005 8.321 8.290 0.043 0.000 0.550 31 D N -0.934 119.500 120.400 0.055 0.000 2.855 31 D HA 0.115 4.810 4.640 0.092 0.000 0.241 31 D C -1.099 175.259 176.300 0.098 0.000 1.277 31 D CA -0.614 53.429 54.000 0.073 0.000 0.918 31 D CB 1.644 42.468 40.800 0.039 0.000 1.462 31 D HN -0.439 7.958 8.370 0.043 0.000 0.559 32 F N 6.674 126.625 119.950 0.001 0.000 2.270 32 F HA -0.172 4.356 4.527 0.000 0.000 0.295 32 F C 0.395 176.195 175.800 0.000 0.000 1.087 32 F CA 2.155 60.156 58.000 0.000 0.000 1.365 32 F CB 1.189 40.189 39.000 0.000 0.000 1.056 32 F HN 0.356 8.816 8.300 0.266 0.000 0.506 33 A N -0.587 122.344 122.820 0.185 0.000 1.948 33 A HA -0.366 4.124 4.320 0.155 -0.076 0.220 33 A C 1.419 178.988 177.584 -0.025 0.000 1.177 33 A CA 3.061 55.156 52.037 0.097 0.000 0.636 33 A CB -1.279 17.779 19.000 0.097 0.000 0.815 33 A HN -0.274 8.164 8.150 0.233 -0.148 0.449 34 A N -1.966 120.831 122.820 -0.038 0.000 1.902 34 A HA -0.248 4.050 4.320 -0.036 0.000 0.217 34 A C 2.129 179.644 177.584 -0.114 0.000 1.181 34 A CA 2.836 54.840 52.037 -0.056 0.000 0.623 34 A CB -0.893 18.085 19.000 -0.036 0.000 0.818 34 A HN 0.118 8.500 8.150 -0.007 -0.235 0.443 35 L N -2.503 118.600 121.223 -0.200 0.000 2.083 35 L HA -0.292 3.941 4.340 -0.179 0.000 0.209 35 L C 2.378 179.073 176.870 -0.290 0.000 1.083 35 L CA 2.408 57.086 54.840 -0.269 0.000 0.752 35 L CB -0.737 41.074 42.059 -0.414 0.000 0.899 35 L HN -0.851 7.168 8.230 -0.207 0.087 0.433 36 A N -0.787 121.825 122.820 -0.347 0.000 1.902 36 A HA -0.300 3.861 4.320 -0.265 0.000 0.217 36 A C 1.904 179.426 177.584 -0.102 0.000 1.181 36 A CA 3.034 54.933 52.037 -0.229 0.000 0.623 36 A CB -0.722 18.205 19.000 -0.121 0.000 0.818 36 A HN 0.028 7.832 8.150 -0.381 0.117 0.443 37 K N -4.648 115.707 120.400 -0.076 0.000 2.167 37 K HA -0.177 4.127 4.320 -0.026 0.000 0.203 37 K C 1.706 178.281 176.600 -0.042 0.000 1.052 37 K CA 2.453 58.716 56.287 -0.040 0.000 0.956 37 K CB 0.072 32.558 32.500 -0.024 0.000 0.735 37 K HN -0.633 7.564 8.250 -0.088 0.000 0.451 38 E N -2.448 117.717 120.200 -0.058 0.000 2.021 38 E HA -0.129 4.200 4.350 -0.034 0.000 0.189 38 E C 1.413 177.988 176.600 -0.043 0.000 0.980 38 E CA 1.979 58.350 56.400 -0.047 0.000 0.803 38 E CB 0.370 30.038 29.700 -0.052 0.000 0.766 38 E HN -0.774 7.509 8.360 -0.080 0.029 0.449 39 K N -3.309 117.058 120.400 -0.056 0.000 2.308 39 K HA 0.102 4.404 4.320 -0.031 0.000 0.197 39 K C 0.240 176.821 176.600 -0.032 0.000 1.049 39 K CA -1.241 55.021 56.287 -0.042 0.000 0.991 39 K CB 0.835 33.305 32.500 -0.050 0.000 0.836 39 K HN -0.674 7.529 8.250 -0.078 0.000 0.500 40 S N -0.273 115.402 115.700 -0.042 0.000 2.549 40 S HA -0.003 4.684 4.470 -0.015 -0.227 0.283 40 S C 1.024 175.619 174.600 -0.009 0.000 1.320 40 S CA -0.267 57.918 58.200 -0.025 0.000 1.058 40 S CB 0.579 63.758 63.200 -0.035 0.000 0.882 40 S HN -0.607 7.666 8.310 -0.062 0.000 0.498 41 A N 6.860 129.681 122.820 0.001 0.000 2.238 41 A HA -0.047 4.274 4.320 0.001 0.000 0.208 41 A C 0.279 177.867 177.584 0.007 0.000 1.177 41 A CA 0.582 52.622 52.037 0.004 0.000 0.804 41 A CB -0.250 18.754 19.000 0.006 0.000 0.823 41 A HN 0.554 8.708 8.150 0.006 0.000 0.482 42 D N -0.718 119.688 120.400 0.009 0.000 2.350 42 D HA -0.188 4.461 4.640 0.016 0.000 0.216 42 D C 1.140 177.449 176.300 0.015 0.000 0.968 42 D CA 2.208 56.218 54.000 0.016 0.000 0.894 42 D CB 0.353 41.170 40.800 0.029 0.000 0.909 42 D HN -0.274 8.004 8.370 0.007 0.097 0.520 43 I N -3.873 116.702 120.570 0.009 0.000 2.761 43 I HA -0.345 3.884 4.170 0.010 -0.053 0.266 43 I C 1.177 177.302 176.117 0.012 0.000 1.239 43 I CA 2.263 63.568 61.300 0.008 0.000 1.451 43 I CB -1.123 36.878 38.000 0.001 0.000 1.096 43 I HN -0.791 7.327 8.210 0.004 0.095 0.465 44 I N 0.577 121.154 120.570 0.013 0.000 2.248 44 I HA -0.521 3.657 4.170 0.013 0.000 0.248 44 I C 1.274 177.402 176.117 0.019 0.000 1.107 44 I CA 3.523 64.832 61.300 0.014 0.000 1.373 44 I CB -0.476 37.532 38.000 0.013 0.000 1.055 44 I HN -0.115 8.060 8.210 0.011 0.042 0.418 45 S N -1.857 113.857 115.700 0.023 0.000 2.527 45 S HA 0.013 4.500 4.470 0.029 0.000 0.227 45 S C 0.820 175.442 174.600 0.035 0.000 1.059 45 S CA 1.892 60.110 58.200 0.030 0.000 0.919 45 S CB 1.121 64.340 63.200 0.032 0.000 0.805 45 S HN 0.390 8.601 8.310 0.022 0.112 0.500 46 A N 3.269 126.109 122.820 0.034 0.000 2.032 46 A HA -0.255 4.160 4.320 0.059 -0.060 0.221 46 A C 1.396 178.997 177.584 0.029 0.000 1.165 46 A CA 2.796 54.855 52.037 0.037 0.000 0.645 46 A CB -0.479 18.532 19.000 0.018 0.000 0.807 46 A HN -0.069 7.963 8.150 0.028 0.136 0.453 47 R N -4.777 115.736 120.500 0.022 0.000 2.249 47 R HA -0.334 4.015 4.340 0.014 0.000 0.230 47 R C 1.244 177.560 176.300 0.028 0.000 1.121 47 R CA 2.643 58.755 56.100 0.020 0.000 0.997 47 R CB -0.341 29.969 30.300 0.016 0.000 0.867 47 R HN -0.491 7.665 8.270 0.021 0.127 0.465 48 N N -3.382 115.339 118.700 0.035 0.000 2.449 48 N HA -0.107 4.656 4.740 0.038 0.000 0.191 48 N C -0.185 175.355 175.510 0.049 0.000 1.161 48 N CA 0.091 53.165 53.050 0.041 0.000 0.863 48 N CB -0.331 38.181 38.487 0.042 0.000 0.980 48 N HN -0.197 8.027 8.380 0.036 0.178 0.458 49 G N -3.503 105.330 108.800 0.054 0.000 2.140 49 G HA2 -0.255 3.743 3.960 0.063 0.000 0.211 49 G HA3 -0.255 3.751 3.960 0.076 0.000 0.211 49 G C 0.654 175.636 174.900 0.136 0.000 1.013 49 G CA -0.117 45.029 45.100 0.077 0.000 0.705 49 G HN 0.037 8.148 8.290 0.044 0.205 0.508 50 G N -2.333 106.541 108.800 0.122 0.000 2.205 50 G HA2 -0.521 3.529 3.960 0.150 0.000 0.261 50 G HA3 -0.521 3.657 3.960 0.363 0.000 0.261 50 G C -1.640 173.344 174.900 0.141 0.000 0.980 50 G CA 0.301 45.519 45.100 0.196 0.000 0.632 50 G HN 0.169 8.376 8.290 0.080 0.131 0.533 51 D N 0.322 120.769 120.400 0.077 0.000 2.358 51 D HA -0.093 4.537 4.640 -0.016 0.000 0.258 51 D C 0.835 177.145 176.300 0.017 0.000 1.223 51 D CA 0.053 54.061 54.000 0.013 0.000 0.886 51 D CB 0.109 40.903 40.800 -0.010 0.000 1.120 51 D HN -0.434 7.883 8.370 0.080 0.101 0.482 52 M N 4.280 123.884 119.600 0.008 0.000 2.506 52 M HA 0.088 4.587 4.480 0.031 0.000 0.260 52 M C 0.377 176.687 176.300 0.017 0.000 1.104 52 M CA 1.120 56.433 55.300 0.022 0.000 1.112 52 M CB 0.992 33.612 32.600 0.033 0.000 1.401 52 M HN -0.302 7.986 8.290 -0.003 0.000 0.473 53 G N -1.003 107.780 108.800 -0.028 0.000 2.408 53 G HA2 -0.188 3.777 3.960 0.009 0.000 0.682 53 G HA3 -0.188 3.809 3.960 0.062 0.000 0.682 53 G C -2.566 172.297 174.900 -0.062 0.000 1.303 53 G CA -0.855 44.245 45.100 -0.001 0.000 0.966 53 G HN -0.609 7.820 8.290 -0.076 -0.184 0.560 54 W N 0.302 121.614 121.300 0.021 0.000 2.437 54 W HA 0.173 4.966 4.660 -0.015 -0.141 0.312 54 W C 0.355 176.879 176.519 0.008 0.000 1.242 54 W CA -0.015 57.331 57.345 0.002 0.000 1.340 54 W CB 0.100 29.557 29.460 -0.004 0.000 1.327 54 W HN 0.013 8.390 8.180 0.329 0.000 0.476 55 L N 1.417 122.760 121.223 0.200 0.000 2.375 55 L HA 0.615 5.042 4.340 0.145 0.000 0.268 55 L C -1.141 175.826 176.870 0.162 0.000 1.058 55 L CA -2.066 52.869 54.840 0.158 0.000 0.803 55 L CB 1.265 43.407 42.059 0.138 0.000 1.212 55 L HN 0.486 8.781 8.230 0.109 0.000 0.451 56 E N -0.593 119.675 120.200 0.113 0.000 2.242 56 E HA 0.164 4.667 4.350 0.089 -0.100 0.275 56 E C -0.714 175.931 176.600 0.075 0.000 1.002 56 E CA -1.060 55.390 56.400 0.083 0.000 0.841 56 E CB 1.611 31.341 29.700 0.051 0.000 1.109 56 E HN -0.023 8.396 8.360 0.099 0.000 0.394 57 D N 3.019 123.456 120.400 0.063 0.000 2.414 57 D HA -0.264 4.422 4.640 0.076 0.000 0.242 57 D C 0.545 176.873 176.300 0.048 0.000 1.129 57 D CA 2.398 56.433 54.000 0.059 0.000 0.885 57 D CB 0.683 41.510 40.800 0.045 0.000 1.198 57 D HN 0.405 8.703 8.370 0.054 0.104 0.437 58 A N 2.805 125.655 122.820 0.049 0.000 3.172 58 A HA -0.316 4.025 4.320 0.036 0.000 0.263 58 A C -1.001 176.605 177.584 0.037 0.000 1.215 58 A CA 1.747 53.806 52.037 0.038 0.000 1.065 58 A CB -1.307 17.710 19.000 0.029 0.000 1.148 58 A HN 0.505 8.690 8.150 0.058 0.000 0.904 59 T N -5.528 109.053 114.554 0.046 0.000 3.044 59 T HA 0.063 4.433 4.350 0.034 0.000 0.260 59 T C 0.562 175.289 174.700 0.047 0.000 1.019 59 T CA -0.617 61.509 62.100 0.043 0.000 0.921 59 T CB 1.219 70.115 68.868 0.046 0.000 1.053 59 T HN -0.358 7.828 8.240 0.055 0.087 0.533 60 I N 3.242 123.845 120.570 0.056 0.000 2.533 60 I HA 0.066 4.275 4.170 0.064 0.000 0.284 60 I C -2.030 174.103 176.117 0.026 0.000 1.109 60 I CA -2.091 59.243 61.300 0.057 0.000 1.412 60 I CB -0.504 37.547 38.000 0.084 0.000 1.396 60 I HN -0.437 7.736 8.210 0.059 0.072 0.543 61 P HA 0.080 4.500 4.420 0.000 0.000 0.271 61 P C -0.449 176.840 177.300 -0.018 0.000 1.218 61 P CA -0.716 62.382 63.100 -0.004 0.000 0.780 61 P CB 1.071 32.765 31.700 -0.010 0.000 0.901 62 D N 1.103 121.492 120.400 -0.017 0.000 2.221 62 D HA -0.386 4.243 4.640 -0.017 0.000 0.204 62 D C 2.108 178.386 176.300 -0.038 0.000 0.982 62 D CA 3.799 57.785 54.000 -0.022 0.000 0.857 62 D CB -0.072 40.718 40.800 -0.017 0.000 0.934 62 D HN 0.364 8.727 8.370 -0.012 0.000 0.475 63 E N -1.051 119.122 120.200 -0.045 0.000 2.058 63 E HA -0.255 4.062 4.350 -0.054 0.000 0.194 63 E C 1.769 178.314 176.600 -0.092 0.000 0.997 63 E CA 2.769 59.133 56.400 -0.061 0.000 0.801 63 E CB -0.293 29.372 29.700 -0.057 0.000 0.746 63 E HN 0.197 8.500 8.360 -0.038 0.034 0.450 64 L N -2.774 118.376 121.223 -0.122 0.000 2.418 64 L HA -0.086 4.101 4.340 -0.254 0.000 0.218 64 L C 2.150 178.915 176.870 -0.176 0.000 1.125 64 L CA 1.735 56.439 54.840 -0.226 0.000 0.835 64 L CB 0.067 41.925 42.059 -0.336 0.000 0.953 64 L HN -0.478 7.695 8.230 -0.095 0.000 0.454 65 K N 0.406 120.756 120.400 -0.083 0.000 2.147 65 K HA -0.346 3.965 4.320 -0.016 0.000 0.205 65 K C 1.808 178.385 176.600 -0.039 0.000 1.049 65 K CA 3.612 59.877 56.287 -0.037 0.000 0.936 65 K CB -0.492 31.999 32.500 -0.015 0.000 0.722 65 K HN -0.367 7.701 8.250 -0.068 0.141 0.446 66 N N -2.510 116.158 118.700 -0.052 0.000 2.467 66 N HA -0.055 4.671 4.740 -0.024 0.000 0.184 66 N C 0.287 175.768 175.510 -0.048 0.000 1.106 66 N CA 1.395 54.422 53.050 -0.039 0.000 0.892 66 N CB 0.118 38.584 38.487 -0.034 0.000 0.969 66 N HN -0.530 7.786 8.380 -0.064 0.026 0.454 67 A N -1.047 121.719 122.820 -0.090 0.000 1.969 67 A HA -0.143 4.130 4.320 -0.077 0.000 0.218 67 A C 0.111 177.669 177.584 -0.044 0.000 1.169 67 A CA 1.068 53.043 52.037 -0.104 0.000 0.635 67 A CB 0.144 18.996 19.000 -0.247 0.000 0.810 67 A HN -0.518 7.349 8.150 -0.118 0.212 0.445 68 G N -3.046 105.743 108.800 -0.018 0.000 2.153 68 G HA2 -0.300 3.675 3.960 0.024 0.000 0.252 68 G HA3 -0.300 3.666 3.960 0.010 0.000 0.252 68 G C -0.044 174.885 174.900 0.048 0.000 0.994 68 G CA 0.237 45.347 45.100 0.018 0.000 0.698 68 G HN -0.446 7.812 8.290 -0.030 0.014 0.521 69 L N -1.466 119.814 121.223 0.095 0.000 2.389 69 L HA 0.075 4.465 4.340 0.084 0.000 0.265 69 L C -0.576 176.392 176.870 0.164 0.000 1.167 69 L CA -0.488 54.444 54.840 0.154 0.000 1.045 69 L CB -1.995 40.231 42.059 0.278 0.000 1.351 69 L HN -0.025 8.210 8.230 0.076 0.040 0.419 70 K N 1.530 121.975 120.400 0.075 0.000 2.348 70 K HA 0.161 4.502 4.320 0.035 0.000 0.194 70 K C -0.184 176.416 176.600 0.000 0.000 1.052 70 K CA -0.400 55.908 56.287 0.036 0.000 1.004 70 K CB 1.189 33.709 32.500 0.033 0.000 0.873 70 K HN -0.408 7.876 8.250 0.057 0.000 0.523 71 E N 0.416 120.618 120.200 0.003 0.000 2.167 71 E HA 0.054 4.395 4.350 -0.016 0.000 0.284 71 E C -1.297 175.290 176.600 -0.023 0.000 1.016 71 E CA -1.035 55.358 56.400 -0.011 0.000 0.817 71 E CB 0.547 30.244 29.700 -0.005 0.000 1.080 71 E HN -0.151 8.219 8.360 0.016 0.000 0.397 72 K N 6.572 126.951 120.400 -0.034 0.000 2.412 72 K HA -0.372 3.906 4.320 -0.069 0.000 0.281 72 K C 0.547 177.125 176.600 -0.036 0.000 1.027 72 K CA 1.597 57.855 56.287 -0.047 0.000 0.989 72 K CB -0.109 32.368 32.500 -0.038 0.000 0.935 72 K HN 0.631 8.863 8.250 -0.031 0.000 0.475 73 G N 5.639 114.410 108.800 -0.048 0.000 2.218 73 G HA2 -0.401 3.533 3.960 -0.043 0.000 0.216 73 G HA3 -0.401 3.544 3.960 -0.024 0.000 0.216 73 G C -1.359 173.521 174.900 -0.034 0.000 0.994 73 G CA -0.512 44.566 45.100 -0.037 0.000 0.637 73 G HN 0.434 8.683 8.290 -0.068 0.000 0.505 74 Q N 2.603 122.384 119.800 -0.031 0.000 2.293 74 Q HA 0.098 4.431 4.340 -0.012 0.000 0.263 74 Q C -1.461 174.518 176.000 -0.036 0.000 1.002 74 Q CA 0.148 55.940 55.803 -0.020 0.000 0.910 74 Q CB 0.669 29.404 28.738 -0.005 0.000 1.185 74 Q HN -0.458 7.715 8.270 -0.033 0.077 0.401 75 L N 1.230 122.437 121.223 -0.027 0.000 2.303 75 L HA 0.653 4.948 4.340 -0.075 0.000 0.256 75 L C 0.093 176.974 176.870 0.018 0.000 1.034 75 L CA -2.388 52.430 54.840 -0.036 0.000 0.832 75 L CB 2.929 44.958 42.059 -0.049 0.000 1.403 75 L HN -0.100 8.125 8.230 -0.009 0.000 0.419 76 S N -1.896 113.838 115.700 0.057 0.000 4.044 76 S HA -0.227 4.313 4.470 0.117 0.000 0.371 76 S C -0.706 173.921 174.600 0.046 0.000 0.977 76 S CA 0.787 59.031 58.200 0.074 0.000 1.092 76 S CB -0.011 63.222 63.200 0.056 0.000 0.845 76 S HN 0.406 8.755 8.310 0.066 0.000 0.496 77 G N 0.794 109.619 108.800 0.042 0.000 2.428 77 G HA2 0.266 4.240 3.960 0.023 0.000 0.320 77 G HA3 0.266 4.229 3.960 0.004 0.000 0.320 77 G C -2.180 172.747 174.900 0.045 0.000 1.098 77 G CA -0.602 44.514 45.100 0.026 0.000 0.984 77 G HN -0.472 7.844 8.290 0.045 0.000 0.444 78 V N 8.095 128.042 119.914 0.054 0.000 2.348 78 V HA 0.378 4.733 4.120 0.105 -0.172 0.270 78 V C -0.434 175.722 176.094 0.104 0.000 1.037 78 V CA -1.112 61.242 62.300 0.090 0.000 0.872 78 V CB 0.204 32.072 31.823 0.076 0.000 1.002 78 V HN 0.178 8.393 8.190 0.042 0.000 0.464 79 I N 9.546 130.179 120.570 0.105 0.000 2.304 79 I HA 0.049 4.248 4.170 0.048 0.000 0.291 79 I C -1.271 174.894 176.117 0.080 0.000 1.018 79 I CA -0.959 60.378 61.300 0.062 0.000 1.260 79 I CB 0.713 38.714 38.000 0.000 0.000 1.390 79 I HN 1.006 9.174 8.210 0.109 0.108 0.475 80 K N 9.216 129.657 120.400 0.069 0.000 2.310 80 K HA 0.062 4.323 4.320 -0.099 0.000 0.290 80 K C -1.357 175.132 176.600 -0.185 0.000 1.077 80 K CA -0.240 56.030 56.287 -0.028 0.000 0.922 80 K CB -0.203 32.359 32.500 0.102 0.000 1.057 80 K HN 0.433 8.723 8.250 0.066 0.000 0.479 81 S N 5.251 120.725 115.700 -0.377 0.000 2.634 81 S HA 0.323 4.682 4.470 -0.184 0.000 0.296 81 S C 0.434 174.825 174.600 -0.348 0.000 1.104 81 S CA -1.331 56.703 58.200 -0.277 0.000 0.920 81 S CB 1.374 64.454 63.200 -0.200 0.000 1.111 81 S HN -0.166 7.757 8.310 -0.646 0.000 0.493 82 S N 3.370 118.944 115.700 -0.209 0.000 2.428 82 S HA -0.052 4.302 4.470 -0.193 0.000 0.230 82 S C 0.946 175.448 174.600 -0.163 0.000 1.014 82 S CA 2.012 60.109 58.200 -0.172 0.000 0.957 82 S CB -0.194 62.945 63.200 -0.101 0.000 0.784 82 S HN 0.530 8.747 8.310 -0.155 0.000 0.499 83 V N -3.374 116.449 119.914 -0.152 0.000 3.217 83 V HA -0.029 4.041 4.120 -0.083 0.000 0.264 83 V C -0.447 175.570 176.094 -0.128 0.000 1.135 83 V CA -0.614 61.620 62.300 -0.110 0.000 1.142 83 V CB 0.276 32.051 31.823 -0.079 0.000 0.754 83 V HN -0.834 7.235 8.190 -0.154 0.029 0.484 84 G N -2.597 106.055 108.800 -0.247 0.000 2.320 84 G HA2 -0.054 3.755 3.960 -0.251 0.000 0.274 84 G HA3 -0.054 3.856 3.960 -0.083 0.000 0.274 84 G C -2.808 171.811 174.900 -0.468 0.000 1.324 84 G CA -0.472 44.475 45.100 -0.255 0.000 0.957 84 G HN -0.941 6.964 8.290 -0.329 0.188 0.481 85 F N -2.003 117.943 119.950 -0.006 0.000 2.467 85 F HA 0.670 5.359 4.527 -0.006 -0.166 0.336 85 F C -1.342 174.458 175.800 -0.001 0.000 1.123 85 F CA -0.807 57.190 58.000 -0.005 0.000 0.964 85 F CB 3.501 42.499 39.000 -0.003 0.000 1.136 85 F HN -0.407 8.021 8.300 0.213 0.000 0.447 86 L N 3.630 124.936 121.223 0.139 0.000 2.309 86 L HA 0.796 5.365 4.340 0.088 -0.176 0.282 86 L C -1.833 175.103 176.870 0.110 0.000 1.036 86 L CA -1.611 53.282 54.840 0.089 0.000 0.806 86 L CB 3.480 45.553 42.059 0.024 0.000 1.220 86 L HN 0.442 8.743 8.230 0.118 0.000 0.429 87 I N 6.567 127.214 120.570 0.128 0.000 2.339 87 I HA 0.616 5.066 4.170 0.136 -0.199 0.290 87 I C -1.589 174.640 176.117 0.187 0.000 0.994 87 I CA -3.067 58.337 61.300 0.173 0.000 1.191 87 I CB -0.014 38.124 38.000 0.230 0.000 1.343 87 I HN 1.105 9.276 8.210 0.125 0.114 0.458 88 V N 8.038 127.998 119.914 0.076 0.000 2.513 88 V HA 0.758 5.049 4.120 -0.024 -0.185 0.299 88 V C -2.364 173.655 176.094 -0.124 0.000 1.035 88 V CA -2.631 59.646 62.300 -0.038 0.000 0.889 88 V CB 3.662 35.402 31.823 -0.138 0.000 0.988 88 V HN 0.833 8.952 8.190 0.066 0.110 0.440 89 R N 7.268 127.598 120.500 -0.283 0.000 2.686 89 R HA 0.465 4.633 4.340 -0.286 0.000 0.283 89 R C -2.172 174.014 176.300 -0.190 0.000 0.978 89 R CA -2.363 53.478 56.100 -0.431 0.000 0.897 89 R CB 4.687 34.260 30.300 -1.211 0.000 1.192 89 R HN 1.103 9.129 8.270 -0.229 0.107 0.457 90 L N 5.953 127.088 121.223 -0.145 0.000 2.261 90 L HA 0.250 4.490 4.340 -0.167 0.000 0.289 90 L C -0.548 176.195 176.870 -0.212 0.000 1.059 90 L CA 0.086 54.835 54.840 -0.153 0.000 0.816 90 L CB 0.302 42.297 42.059 -0.106 0.000 1.191 90 L HN 0.135 8.274 8.230 -0.152 0.000 0.431 91 D N 5.301 125.534 120.400 -0.280 0.000 2.110 91 D HA -0.159 4.374 4.640 -0.179 0.000 0.202 91 D C -0.734 175.452 176.300 -0.190 0.000 0.975 91 D CA 3.137 56.992 54.000 -0.242 0.000 0.839 91 D CB 1.634 42.255 40.800 -0.298 0.000 0.996 91 D HN 0.210 8.375 8.370 -0.342 0.000 0.464 92 D N -6.677 113.552 120.400 -0.284 0.000 2.639 92 D HA 0.212 4.844 4.640 -0.015 0.000 0.271 92 D C -2.306 173.973 176.300 -0.035 0.000 1.254 92 D CA -0.547 53.416 54.000 -0.061 0.000 0.810 92 D CB 3.576 44.511 40.800 0.224 0.000 1.351 92 D HN -0.751 7.326 8.370 -0.490 0.000 0.427 93 I N -0.382 120.281 120.570 0.154 0.000 2.499 93 I HA 0.212 4.478 4.170 0.159 0.000 0.288 93 I C -1.734 174.505 176.117 0.204 0.000 1.048 93 I CA -1.688 59.700 61.300 0.148 0.000 1.062 93 I CB 2.022 40.026 38.000 0.007 0.000 1.238 93 I HN 0.048 8.354 8.210 0.161 0.000 0.426 94 Q N 4.039 123.971 119.800 0.220 0.000 2.323 94 Q HA 0.531 4.891 4.340 0.033 0.000 0.271 94 Q C -1.506 174.506 176.000 0.020 0.000 1.048 94 Q CA -2.362 53.485 55.803 0.073 0.000 0.792 94 Q CB 3.716 32.411 28.738 -0.072 0.000 1.280 94 Q HN 0.305 8.759 8.270 0.306 0.000 0.441 95 A N 5.386 128.206 122.820 0.001 0.000 3.117 95 A HA 0.138 4.456 4.320 -0.003 0.000 0.255 95 A C -0.408 177.181 177.584 0.009 0.000 1.583 95 A CA -0.877 51.160 52.037 -0.001 0.000 1.234 95 A CB -1.723 17.269 19.000 -0.013 0.000 1.076 95 A HN 0.867 9.008 8.150 -0.016 0.000 0.653 96 A N 2.299 125.089 122.820 -0.050 0.000 1.282 96 A HA -0.502 3.661 4.320 -0.261 0.000 0.224 96 A C -0.085 177.431 177.584 -0.112 0.000 0.457 96 A CA 2.601 54.559 52.037 -0.131 0.000 1.095 96 A CB -2.518 16.453 19.000 -0.047 0.000 1.470 96 A HN -0.272 7.739 8.150 -0.066 0.100 0.723 97 H N 0.689 119.743 119.070 -0.027 0.000 2.456 97 H HA -0.266 4.546 4.556 0.103 -0.195 0.296 97 H C 0.538 175.938 175.328 0.120 0.000 1.079 97 H CA 1.801 57.875 56.048 0.042 0.000 1.322 97 H CB 0.301 30.049 29.762 -0.023 0.000 1.388 97 H HN -0.174 8.130 8.280 0.153 0.069 0.538 98 H N -1.682 117.434 119.070 0.076 0.000 3.289 98 H HA -0.220 4.408 4.556 0.119 0.000 0.248 98 H C -0.824 174.527 175.328 0.039 0.000 1.175 98 H CA 1.454 57.534 56.048 0.054 0.000 1.496 98 H CB -0.685 29.082 29.762 0.009 0.000 1.571 98 H HN -0.114 8.249 8.280 0.226 0.052 0.495 99 H N 5.265 124.202 119.070 -0.221 0.000 1.817 99 H HA 0.055 4.439 4.556 -0.287 0.000 0.117 99 H C -1.884 173.396 175.328 -0.079 0.000 1.229 99 H CA 0.876 56.814 56.048 -0.183 0.000 0.709 99 H CB 1.204 30.929 29.762 -0.062 0.000 0.394 99 H HN 0.027 8.265 8.280 -0.070 0.000 0.215 100 H N -1.188 117.925 119.070 0.072 0.000 1.719 100 H HA 0.094 4.639 4.556 -0.020 0.000 0.154 100 H C -2.096 173.163 175.328 -0.114 0.000 1.014 100 H CA 0.940 56.984 56.048 -0.007 0.000 1.028 100 H CB 2.433 32.227 29.762 0.052 0.000 0.866 100 H HN -0.075 8.336 8.280 0.219 0.000 0.314 101 H N -1.182 117.781 119.070 -0.178 0.000 3.235 101 H HA 0.165 4.114 4.556 -1.012 0.000 0.324 101 H C -2.100 172.959 175.328 -0.449 0.000 1.059 101 H CA 0.319 56.103 56.048 -0.439 0.000 1.497 101 H CB 0.214 29.895 29.762 -0.135 0.000 1.986 101 H HN -0.351 7.942 8.280 0.022 0.000 0.444 102 H N 0.000 118.670 119.070 -0.667 0.000 2.539 102 H HA 0.000 4.477 4.556 -0.131 0.000 0.296 102 H CA 0.000 55.871 56.048 -0.294 0.000 1.023 102 H CB 0.000 29.657 29.762 -0.176 0.000 1.292 102 H HN 0.000 7.670 8.280 -1.017 0.000 0.496