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 2jn7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSNTTWGLQR DITPRLGARL VQEGNQLHYL ADRASITGKF SDAECPKLDV DATA SEQUENCE VFPHFISQIE SMLTTGELNP RHAQCVTLYH NGFTCEADTL GSCGYVYIAV DATA SEQUENCE YPTQR 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 4.472 4.480 -0.014 0.000 0.227 1 M C 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.016 0.000 1.302 2 S N 0.304 115.986 115.700 -0.030 0.000 2.537 2 S HA 0.211 4.659 4.470 -0.037 0.000 0.270 2 S C -0.255 174.309 174.600 -0.061 0.000 1.142 2 S CA -0.288 57.886 58.200 -0.044 0.000 0.870 2 S CB 2.174 65.345 63.200 -0.049 0.000 1.112 2 S HN 0.147 8.438 8.310 -0.033 0.000 0.466 3 N N 1.866 120.526 118.700 -0.068 0.000 2.084 3 N HA -0.150 4.552 4.740 -0.064 0.000 0.190 3 N C -0.239 175.206 175.510 -0.110 0.000 1.030 3 N CA 1.515 54.520 53.050 -0.076 0.000 0.849 3 N CB 0.463 38.907 38.487 -0.070 0.000 1.012 3 N HN 0.422 8.766 8.380 -0.061 0.000 0.423 4 T N 1.284 115.746 114.554 -0.154 0.000 2.824 4 T HA 0.186 4.407 4.350 -0.216 0.000 0.282 4 T C -1.067 173.451 174.700 -0.303 0.000 0.993 4 T CA -0.231 61.723 62.100 -0.244 0.000 0.967 4 T CB 1.306 69.988 68.868 -0.310 0.000 0.960 4 T HN -0.503 7.653 8.240 -0.141 0.000 0.441 5 T N 5.551 119.924 114.554 -0.303 0.000 2.928 5 T HA 0.233 4.389 4.350 -0.324 0.000 0.296 5 T C -0.462 174.104 174.700 -0.222 0.000 1.000 5 T CA -0.467 61.479 62.100 -0.256 0.000 0.989 5 T CB 2.103 70.918 68.868 -0.089 0.000 1.005 5 T HN 0.059 8.143 8.240 -0.261 0.000 0.442 6 W N 5.776 127.082 121.300 0.010 0.000 2.289 6 W HA -0.244 4.416 4.660 0.000 0.000 0.328 6 W C 1.191 177.728 176.519 0.029 0.000 1.241 6 W CA 1.215 58.566 57.345 0.010 0.000 1.221 6 W CB -0.206 29.256 29.460 0.004 0.000 1.175 6 W HN 0.009 7.969 8.180 -0.366 0.000 0.457 7 G N -4.834 104.150 108.800 0.307 0.000 2.527 7 G HA2 -0.255 3.845 3.960 0.234 0.000 0.279 7 G HA3 -0.255 3.828 3.960 0.205 0.000 0.279 7 G C -0.739 174.240 174.900 0.132 0.000 1.374 7 G CA -1.608 43.621 45.100 0.214 0.000 1.053 7 G HN -0.481 8.029 8.290 0.365 0.000 0.539 8 L N -1.729 119.557 121.223 0.105 0.000 2.506 8 L HA -0.090 4.254 4.340 0.006 0.000 0.281 8 L C 0.551 177.428 176.870 0.012 0.000 1.228 8 L CA 0.195 55.048 54.840 0.023 0.000 0.850 8 L CB 0.039 42.077 42.059 -0.035 0.000 1.110 8 L HN 0.102 8.417 8.230 0.141 0.000 0.496 9 Q N 2.647 122.437 119.800 -0.017 0.000 2.489 9 Q HA -0.183 4.146 4.340 -0.018 0.000 0.231 9 Q C -0.866 175.123 176.000 -0.020 0.000 1.273 9 Q CA 0.883 56.673 55.803 -0.022 0.000 0.898 9 Q CB -1.000 27.717 28.738 -0.036 0.000 1.545 9 Q HN 0.298 8.549 8.270 -0.031 0.000 0.538 10 R N 5.416 125.913 120.500 -0.005 0.000 2.564 10 R HA 0.283 4.615 4.340 -0.014 0.000 0.284 10 R C -1.013 175.291 176.300 0.006 0.000 1.031 10 R CA -0.526 55.571 56.100 -0.004 0.000 0.904 10 R CB 2.417 32.715 30.300 -0.002 0.000 1.199 10 R HN -0.379 7.895 8.270 0.007 0.000 0.443 11 D N 0.721 121.121 120.400 0.000 0.000 2.513 11 D HA 0.075 4.726 4.640 0.018 0.000 0.222 11 D C -0.797 175.505 176.300 0.004 0.000 1.210 11 D CA -0.518 53.486 54.000 0.007 0.000 0.825 11 D CB 0.075 40.876 40.800 0.002 0.000 1.037 11 D HN 0.226 8.592 8.370 -0.007 0.000 0.506 12 I N -0.825 119.741 120.570 -0.006 0.000 3.360 12 I HA -0.105 4.056 4.170 -0.015 0.000 0.249 12 I C 0.181 176.286 176.117 -0.020 0.000 1.216 12 I CA -0.539 60.751 61.300 -0.018 0.000 0.905 12 I CB 0.426 38.408 38.000 -0.031 0.000 1.618 12 I HN -0.617 7.521 8.210 -0.007 0.068 0.853 13 T N -1.738 112.786 114.554 -0.050 0.000 2.565 13 T HA -0.161 4.176 4.350 -0.021 0.000 0.265 13 T C -0.938 173.716 174.700 -0.075 0.000 1.082 13 T CA 2.579 64.632 62.100 -0.078 0.000 1.173 13 T CB -1.507 67.255 68.868 -0.177 0.000 0.864 13 T HN 0.023 8.229 8.240 -0.057 0.000 0.425 14 P HA 0.100 4.536 4.420 0.027 0.000 0.241 14 P C -1.141 176.187 177.300 0.046 0.000 1.760 14 P CA -0.054 63.027 63.100 -0.032 0.000 1.081 14 P CB -1.089 30.571 31.700 -0.067 0.000 1.975 15 R N -1.199 119.351 120.500 0.084 0.000 2.310 15 R HA -0.039 4.473 4.340 0.057 -0.137 0.202 15 R C -0.637 175.730 176.300 0.111 0.000 0.933 15 R CA 0.083 56.232 56.100 0.081 0.000 1.054 15 R CB 0.221 30.566 30.300 0.075 0.000 0.985 15 R HN -0.042 8.257 8.270 0.109 0.036 0.489 16 L N -0.320 120.989 121.223 0.144 0.000 2.322 16 L HA 0.200 4.636 4.340 0.160 0.000 0.281 16 L C -1.276 175.690 176.870 0.159 0.000 1.014 16 L CA -0.508 54.431 54.840 0.164 0.000 0.815 16 L CB 1.807 43.982 42.059 0.193 0.000 1.247 16 L HN -0.669 7.574 8.230 0.156 0.080 0.421 17 G N 2.449 111.349 108.800 0.167 0.000 3.022 17 G HA2 0.689 4.743 3.960 0.156 0.000 0.284 17 G HA3 0.689 4.749 3.960 0.166 0.000 0.284 17 G C -2.673 172.343 174.900 0.193 0.000 1.375 17 G CA -0.412 44.789 45.100 0.169 0.000 0.902 17 G HN -0.029 8.368 8.290 0.177 0.000 0.538 18 A N -2.338 120.601 122.820 0.198 0.000 2.881 18 A HA 0.348 4.791 4.320 0.204 0.000 0.265 18 A C -2.610 175.091 177.584 0.194 0.000 1.297 18 A CA 0.392 52.560 52.037 0.219 0.000 0.989 18 A CB 1.042 20.208 19.000 0.277 0.000 1.421 18 A HN -0.324 7.943 8.150 0.193 0.000 0.688 19 R N 0.368 120.973 120.500 0.174 0.000 2.316 19 R HA -0.075 4.325 4.340 0.099 0.000 0.314 19 R C -1.042 175.306 176.300 0.080 0.000 1.069 19 R CA -0.632 55.542 56.100 0.122 0.000 0.959 19 R CB 0.291 30.691 30.300 0.168 0.000 0.987 19 R HN -0.308 8.074 8.270 0.187 0.000 0.446 20 L N 3.811 125.069 121.223 0.057 0.000 2.360 20 L HA 0.180 4.574 4.340 0.090 0.000 0.271 20 L C -0.512 176.385 176.870 0.046 0.000 1.057 20 L CA -0.549 54.336 54.840 0.075 0.000 0.803 20 L CB 1.935 44.055 42.059 0.102 0.000 1.207 20 L HN -0.298 7.948 8.230 0.027 0.000 0.445 21 V N -4.265 115.684 119.914 0.059 0.000 2.427 21 V HA 0.311 4.500 4.120 0.116 0.000 0.286 21 V C -1.268 174.834 176.094 0.014 0.000 1.034 21 V CA -1.762 60.577 62.300 0.066 0.000 0.893 21 V CB 1.551 33.414 31.823 0.067 0.000 0.982 21 V HN 0.017 8.245 8.190 0.064 0.000 0.452 22 Q N 7.200 126.956 119.800 -0.074 0.000 2.327 22 Q HA -0.078 4.225 4.340 -0.060 0.000 0.254 22 Q C -0.583 175.375 176.000 -0.070 0.000 0.952 22 Q CA 0.448 56.189 55.803 -0.104 0.000 0.884 22 Q CB 0.635 29.243 28.738 -0.217 0.000 1.224 22 Q HN 0.375 8.565 8.270 -0.133 0.000 0.422 23 E N 2.470 122.648 120.200 -0.038 0.000 2.683 23 E HA 0.160 4.490 4.350 -0.034 0.000 0.339 23 E C -0.994 175.597 176.600 -0.016 0.000 0.921 23 E CA -0.303 56.086 56.400 -0.019 0.000 0.786 23 E CB 1.491 31.201 29.700 0.015 0.000 1.363 23 E HN 0.153 8.492 8.360 -0.035 0.000 0.401 24 G N 5.343 114.130 108.800 -0.023 0.000 2.539 24 G HA2 -0.459 3.489 3.960 -0.021 0.000 0.256 24 G HA3 -0.459 3.491 3.960 -0.017 0.000 0.256 24 G C -1.381 173.504 174.900 -0.024 0.000 1.233 24 G CA 0.316 45.404 45.100 -0.021 0.000 0.936 24 G HN -0.050 8.262 8.290 -0.028 -0.039 0.571 25 N N 1.981 120.668 118.700 -0.022 0.000 2.268 25 N HA -0.046 4.679 4.740 -0.025 0.000 0.204 25 N C -0.917 174.580 175.510 -0.023 0.000 1.124 25 N CA 0.186 53.222 53.050 -0.023 0.000 0.838 25 N CB 0.688 39.162 38.487 -0.022 0.000 0.994 25 N HN 0.225 8.592 8.380 -0.021 0.000 0.489 26 Q N -2.055 117.733 119.800 -0.020 0.000 2.451 26 Q HA 0.233 4.563 4.340 -0.018 0.000 0.281 26 Q C -2.174 173.824 176.000 -0.002 0.000 1.099 26 Q CA -1.044 54.748 55.803 -0.017 0.000 0.806 26 Q CB 3.933 32.654 28.738 -0.029 0.000 1.419 26 Q HN -0.871 7.304 8.270 -0.019 0.084 0.427 27 L N 0.089 121.320 121.223 0.013 0.000 2.307 27 L HA 0.361 4.732 4.340 0.051 0.000 0.284 27 L C -0.311 176.618 176.870 0.099 0.000 1.023 27 L CA -0.646 54.226 54.840 0.053 0.000 0.810 27 L CB 1.321 43.413 42.059 0.054 0.000 1.231 27 L HN 0.151 8.384 8.230 0.006 0.000 0.423 28 H N 5.593 124.679 119.070 0.027 0.000 2.723 28 H HA 0.051 4.627 4.556 0.034 0.000 0.294 28 H C -1.401 173.962 175.328 0.059 0.000 1.079 28 H CA -1.039 55.026 56.048 0.029 0.000 1.411 28 H CB 0.651 30.408 29.762 -0.007 0.000 1.439 28 H HN 0.024 8.419 8.280 0.191 0.000 0.474 29 Y N 9.079 129.578 120.300 0.332 0.000 2.385 29 Y HA 0.085 4.689 4.550 0.091 0.000 0.341 29 Y C -1.870 174.136 175.900 0.177 0.000 0.965 29 Y CA -0.701 57.497 58.100 0.163 0.000 1.180 29 Y CB 0.384 38.876 38.460 0.054 0.000 1.139 29 Y HN 0.252 8.757 8.280 0.375 0.000 0.502 30 L N 8.251 129.161 121.223 -0.523 0.000 2.255 30 L HA 0.169 4.343 4.340 -0.277 0.000 0.289 30 L C 0.495 176.897 176.870 -0.781 0.000 1.046 30 L CA -1.050 53.471 54.840 -0.531 0.000 0.816 30 L CB 0.429 42.165 42.059 -0.537 0.000 1.197 30 L HN 0.486 8.408 8.230 -0.514 0.000 0.427 31 A N 6.337 128.826 122.820 -0.551 0.000 1.902 31 A HA -0.289 3.711 4.320 -0.533 0.000 0.217 31 A C 0.452 177.796 177.584 -0.400 0.000 1.181 31 A CA 2.622 54.398 52.037 -0.436 0.000 0.623 31 A CB -0.584 18.298 19.000 -0.197 0.000 0.818 31 A HN 0.663 8.605 8.150 -0.346 0.000 0.443 32 D N -4.290 115.877 120.400 -0.389 0.000 2.378 32 D HA -0.185 4.286 4.640 -0.282 0.000 0.222 32 D C 0.280 176.115 176.300 -0.774 0.000 0.980 32 D CA 0.985 54.742 54.000 -0.406 0.000 0.907 32 D CB -0.134 40.481 40.800 -0.309 0.000 0.899 32 D HN -0.004 8.157 8.370 -0.348 0.000 0.527 33 R N 0.791 120.758 120.500 -0.888 0.000 3.301 33 R HA 0.113 2.981 4.340 -2.455 0.000 0.286 33 R C -2.245 173.576 176.300 -0.798 0.000 1.386 33 R CA -0.980 54.349 56.100 -1.284 0.000 1.607 33 R CB -0.900 28.890 30.300 -0.850 0.000 1.305 33 R HN -0.563 7.073 8.270 -0.703 0.213 0.637 34 A N -0.496 121.936 122.820 -0.645 0.000 2.483 34 A HA 0.214 4.548 4.320 0.022 0.000 0.294 34 A C -2.947 174.697 177.584 0.101 0.000 1.077 34 A CA -0.309 51.657 52.037 -0.118 0.000 0.633 34 A CB 2.214 21.173 19.000 -0.069 0.000 1.318 34 A HN -0.585 7.072 8.150 -0.822 0.000 0.455 35 S N -1.904 113.902 115.700 0.177 0.000 2.549 35 S HA 0.234 4.819 4.470 0.192 0.000 0.280 35 S C -0.755 173.941 174.600 0.161 0.000 1.109 35 S CA -1.221 57.094 58.200 0.192 0.000 0.905 35 S CB 1.505 64.835 63.200 0.217 0.000 1.081 35 S HN 0.192 8.603 8.310 0.168 0.000 0.477 36 I N 3.223 123.881 120.570 0.148 0.000 2.460 36 I HA 0.214 4.508 4.170 0.207 0.000 0.298 36 I C -0.671 175.537 176.117 0.152 0.000 0.989 36 I CA -0.462 60.941 61.300 0.171 0.000 1.173 36 I CB 1.472 39.569 38.000 0.162 0.000 1.338 36 I HN 0.191 8.483 8.210 0.135 0.000 0.456 37 T N 7.203 121.861 114.554 0.172 0.000 2.893 37 T HA 0.185 4.580 4.350 0.075 0.000 0.291 37 T C 0.298 175.003 174.700 0.010 0.000 1.028 37 T CA -0.836 61.323 62.100 0.099 0.000 0.995 37 T CB 1.076 70.015 68.868 0.118 0.000 1.051 37 T HN -0.010 8.380 8.240 0.249 0.000 0.470 38 G N 4.854 113.622 108.800 -0.053 0.000 2.556 38 G HA2 -0.203 3.685 3.960 -0.119 0.000 0.283 38 G HA3 -0.203 3.599 3.960 -0.264 0.000 0.283 38 G C -1.954 172.805 174.900 -0.235 0.000 1.177 38 G CA 0.119 45.115 45.100 -0.173 0.000 0.978 38 G HN 0.266 8.548 8.290 -0.014 0.000 0.554 39 K N -0.760 119.349 120.400 -0.485 0.000 2.600 39 K HA 0.111 4.298 4.320 -0.222 0.000 0.262 39 K C -1.901 174.325 176.600 -0.624 0.000 0.935 39 K CA -0.692 55.365 56.287 -0.384 0.000 0.866 39 K CB 1.724 34.130 32.500 -0.157 0.000 1.354 39 K HN 0.104 7.950 8.250 -0.674 0.000 0.419 40 F N 2.702 122.666 119.950 0.022 0.000 2.426 40 F HA 0.304 4.994 4.527 0.023 -0.149 0.348 40 F C 0.513 176.326 175.800 0.022 0.000 1.124 40 F CA -1.212 56.802 58.000 0.023 0.000 1.008 40 F CB 1.687 40.703 39.000 0.027 0.000 1.139 40 F HN 0.089 8.455 8.300 0.111 0.000 0.452 41 S N 3.160 118.952 115.700 0.154 0.000 2.596 41 S HA -0.111 4.403 4.470 0.074 0.000 0.260 41 S C 1.043 175.708 174.600 0.109 0.000 1.336 41 S CA 0.072 58.331 58.200 0.100 0.000 0.993 41 S CB 1.847 65.089 63.200 0.070 0.000 0.923 41 S HN 0.172 8.741 8.310 0.140 -0.176 0.567 42 D N 0.592 121.036 120.400 0.073 0.000 2.263 42 D HA -0.220 4.458 4.640 0.063 0.000 0.208 42 D C -0.058 176.277 176.300 0.058 0.000 0.971 42 D CA 2.384 56.420 54.000 0.060 0.000 0.867 42 D CB -0.028 40.797 40.800 0.042 0.000 0.929 42 D HN 0.452 8.858 8.370 0.060 0.000 0.492 43 A N -3.590 119.269 122.820 0.064 0.000 2.195 43 A HA 0.156 4.506 4.320 0.049 0.000 0.210 43 A C 0.724 178.355 177.584 0.078 0.000 1.165 43 A CA 1.230 53.303 52.037 0.060 0.000 0.806 43 A CB 0.344 19.376 19.000 0.053 0.000 0.847 43 A HN -0.682 7.465 8.150 0.067 0.043 0.482 44 E N -2.465 117.799 120.200 0.108 0.000 2.330 44 E HA 0.184 4.607 4.350 0.122 0.000 0.200 44 E C 1.461 178.121 176.600 0.100 0.000 0.922 44 E CA 1.329 57.815 56.400 0.143 0.000 0.935 44 E CB 1.386 31.230 29.700 0.240 0.000 0.917 44 E HN -0.372 7.864 8.360 0.114 0.192 0.491 45 C N 1.683 121.046 119.300 0.104 0.000 2.418 45 C HA -0.164 4.277 4.460 -0.031 0.000 0.280 45 C C -0.931 174.055 174.990 -0.006 0.000 1.223 45 C CA 4.759 63.798 59.018 0.035 0.000 1.736 45 C CB -1.990 25.791 27.740 0.067 0.000 2.056 45 C HN 0.676 8.879 8.230 0.128 0.103 0.459 46 P HA -0.211 4.209 4.420 -0.000 0.000 0.215 46 P C 1.722 179.027 177.300 0.008 0.000 1.153 46 P CA 2.797 65.902 63.100 0.008 0.000 0.853 46 P CB -0.721 30.989 31.700 0.017 0.000 0.788 47 K N -2.334 118.077 120.400 0.018 0.000 2.097 47 K HA -0.222 4.112 4.320 0.023 0.000 0.206 47 K C 2.336 178.928 176.600 -0.013 0.000 1.049 47 K CA 2.872 59.172 56.287 0.022 0.000 0.933 47 K CB -0.309 32.223 32.500 0.053 0.000 0.717 47 K HN -0.299 7.969 8.250 0.029 0.000 0.442 48 L N -1.358 119.831 121.223 -0.057 0.000 2.131 48 L HA -0.208 3.991 4.340 -0.234 0.000 0.206 48 L C 1.413 178.294 176.870 0.018 0.000 1.087 48 L CA 2.561 57.315 54.840 -0.144 0.000 0.767 48 L CB -0.011 41.876 42.059 -0.287 0.000 0.917 48 L HN -0.201 7.992 8.230 -0.043 0.011 0.441 49 D N -0.203 120.219 120.400 0.036 0.000 2.144 49 D HA -0.312 4.423 4.640 0.158 0.000 0.199 49 D C 2.021 178.376 176.300 0.092 0.000 0.984 49 D CA 3.457 57.502 54.000 0.075 0.000 0.834 49 D CB -0.186 40.603 40.800 -0.018 0.000 0.955 49 D HN 0.027 8.387 8.370 -0.016 0.000 0.465 50 V N -1.474 118.469 119.914 0.048 0.000 2.871 50 V HA -0.164 3.983 4.120 0.044 0.000 0.256 50 V C 0.675 176.803 176.094 0.056 0.000 1.082 50 V CA 2.036 64.361 62.300 0.042 0.000 1.105 50 V CB 0.554 32.388 31.823 0.018 0.000 0.713 50 V HN -0.554 7.634 8.190 0.027 0.017 0.473 51 V N 0.142 120.084 119.914 0.046 0.000 2.788 51 V HA -0.403 3.743 4.120 0.044 0.000 0.251 51 V C 1.285 177.454 176.094 0.126 0.000 1.068 51 V CA 2.996 65.324 62.300 0.046 0.000 1.090 51 V CB -0.023 31.765 31.823 -0.059 0.000 0.710 51 V HN -0.966 7.080 8.190 0.029 0.161 0.467 52 F N 0.482 120.436 119.950 0.006 0.000 2.046 52 F HA -0.289 4.250 4.527 0.019 0.000 0.297 52 F C -0.549 175.263 175.800 0.020 0.000 1.123 52 F CA 6.213 64.204 58.000 -0.015 0.000 1.199 52 F CB -3.002 35.918 39.000 -0.134 0.000 0.972 52 F HN -0.380 7.930 8.300 0.230 0.128 0.474 53 P HA -0.263 4.184 4.420 0.046 0.000 0.219 53 P C 1.276 178.604 177.300 0.047 0.000 1.146 53 P CA 3.068 66.214 63.100 0.076 0.000 0.808 53 P CB -0.907 30.820 31.700 0.045 0.000 0.779 54 H N -0.368 118.681 119.070 -0.034 0.000 2.321 54 H HA -0.239 4.221 4.556 -0.160 0.000 0.300 54 H C 2.062 177.255 175.328 -0.225 0.000 1.087 54 H CA 3.899 59.849 56.048 -0.163 0.000 1.319 54 H CB 0.042 29.663 29.762 -0.236 0.000 1.379 54 H HN -0.821 7.445 8.280 0.183 0.124 0.501 55 F N -2.701 117.197 119.950 -0.087 0.000 2.146 55 F HA -0.325 4.108 4.527 -0.157 0.000 0.298 55 F C 2.238 177.959 175.800 -0.131 0.000 1.096 55 F CA 4.405 62.331 58.000 -0.124 0.000 1.275 55 F CB -0.168 38.773 39.000 -0.100 0.000 1.008 55 F HN -0.808 7.641 8.300 0.248 0.000 0.480 56 I N -1.209 119.407 120.570 0.075 0.000 2.315 56 I HA -0.638 3.549 4.170 0.029 0.000 0.248 56 I C 1.683 177.772 176.117 -0.047 0.000 1.117 56 I CA 4.126 65.433 61.300 0.012 0.000 1.404 56 I CB -0.447 37.548 38.000 -0.008 0.000 1.071 56 I HN -0.097 8.180 8.210 0.111 0.000 0.419 57 S N -1.115 114.526 115.700 -0.098 0.000 2.420 57 S HA -0.431 4.101 4.470 -0.092 -0.117 0.237 57 S C 1.679 176.185 174.600 -0.156 0.000 1.023 57 S CA 3.025 61.144 58.200 -0.134 0.000 0.991 57 S CB -0.305 62.784 63.200 -0.184 0.000 0.792 57 S HN 0.310 8.446 8.310 -0.095 0.117 0.488 58 Q N -0.229 119.458 119.800 -0.188 0.000 2.123 58 Q HA -0.174 4.065 4.340 -0.169 0.000 0.196 58 Q C 1.898 177.856 176.000 -0.069 0.000 0.958 58 Q CA 2.579 58.286 55.803 -0.160 0.000 0.841 58 Q CB 0.303 28.919 28.738 -0.203 0.000 0.915 58 Q HN -0.790 7.211 8.270 -0.203 0.147 0.455 59 I N 0.225 120.777 120.570 -0.030 0.000 2.163 59 I HA -0.514 3.661 4.170 0.009 0.000 0.243 59 I C 1.922 178.031 176.117 -0.014 0.000 1.085 59 I CA 2.612 63.911 61.300 -0.001 0.000 1.347 59 I CB -1.064 36.948 38.000 0.021 0.000 1.044 59 I HN -0.592 7.521 8.210 -0.027 0.081 0.408 60 E N -2.059 118.127 120.200 -0.025 0.000 2.171 60 E HA -0.385 3.954 4.350 -0.017 0.000 0.197 60 E C 2.112 178.694 176.600 -0.031 0.000 0.997 60 E CA 2.855 59.240 56.400 -0.026 0.000 0.810 60 E CB -0.875 28.806 29.700 -0.032 0.000 0.738 60 E HN -0.245 8.098 8.360 -0.030 0.000 0.467 61 S N -0.659 115.016 115.700 -0.041 0.000 2.425 61 S HA -0.111 4.338 4.470 -0.035 0.000 0.225 61 S C 1.601 176.185 174.600 -0.027 0.000 1.024 61 S CA 1.984 60.160 58.200 -0.040 0.000 0.951 61 S CB 0.454 63.619 63.200 -0.058 0.000 0.796 61 S HN -0.781 7.357 8.310 -0.050 0.141 0.498 62 M N 2.057 121.645 119.600 -0.021 0.000 2.106 62 M HA -0.312 4.165 4.480 -0.005 0.000 0.259 62 M C 2.583 178.882 176.300 -0.002 0.000 1.068 62 M CA 2.927 58.223 55.300 -0.006 0.000 1.100 62 M CB -0.603 32.002 32.600 0.008 0.000 1.351 62 M HN 0.254 8.435 8.290 -0.025 0.094 0.404 63 L N -5.370 115.850 121.223 -0.006 0.000 2.131 63 L HA -0.241 4.098 4.340 -0.002 0.000 0.210 63 L C 0.997 177.862 176.870 -0.009 0.000 1.092 63 L CA 3.686 58.522 54.840 -0.007 0.000 0.759 63 L CB -1.453 40.598 42.059 -0.014 0.000 0.903 63 L HN -0.419 7.800 8.230 -0.009 0.006 0.435 64 T N 0.998 115.544 114.554 -0.013 0.000 2.898 64 T HA -0.152 4.191 4.350 -0.012 0.000 0.241 64 T C 2.134 176.829 174.700 -0.010 0.000 1.024 64 T CA 4.039 66.131 62.100 -0.013 0.000 1.174 64 T CB 0.136 68.993 68.868 -0.018 0.000 0.873 64 T HN -0.535 7.561 8.240 -0.015 0.135 0.422 65 T N 3.250 117.797 114.554 -0.012 0.000 2.777 65 T HA -0.298 4.046 4.350 -0.009 0.000 0.266 65 T C 1.617 176.316 174.700 -0.002 0.000 1.040 65 T CA 3.285 65.379 62.100 -0.010 0.000 1.141 65 T CB 0.076 68.934 68.868 -0.017 0.000 0.868 65 T HN 0.501 8.625 8.240 -0.017 0.106 0.444 66 G N -1.328 107.473 108.800 0.001 0.000 2.848 66 G HA2 -0.036 3.932 3.960 0.013 0.000 0.208 66 G HA3 -0.036 3.986 3.960 0.014 -0.054 0.208 66 G C -1.555 173.352 174.900 0.012 0.000 1.152 66 G CA -0.782 44.324 45.100 0.011 0.000 0.789 66 G HN -0.490 7.682 8.290 -0.002 0.117 0.531 67 E N -1.685 118.518 120.200 0.006 0.000 4.395 67 E HA -0.564 3.865 4.350 0.002 -0.077 0.190 67 E C -1.317 175.289 176.600 0.010 0.000 1.926 67 E CA 0.297 56.702 56.400 0.007 0.000 1.001 67 E CB -0.454 29.252 29.700 0.010 0.000 1.026 67 E HN -0.513 7.615 8.360 0.002 0.234 0.337 68 L N 5.560 126.785 121.223 0.005 0.000 2.367 68 L HA 0.126 4.474 4.340 0.012 0.000 0.275 68 L C -0.415 176.460 176.870 0.008 0.000 1.129 68 L CA 0.677 55.520 54.840 0.005 0.000 0.839 68 L CB 0.914 42.969 42.059 -0.006 0.000 1.133 68 L HN 0.148 8.378 8.230 -0.000 0.000 0.453 69 N N 5.476 124.186 118.700 0.017 0.000 2.932 69 N HA 0.160 4.909 4.740 0.014 0.000 0.242 69 N C -2.709 172.821 175.510 0.034 0.000 1.351 69 N CA -1.665 51.398 53.050 0.022 0.000 0.785 69 N CB 0.876 39.378 38.487 0.025 0.000 1.501 69 N HN 0.001 8.394 8.380 0.022 0.000 0.584 70 P HA -0.031 4.420 4.420 0.053 0.000 0.247 70 P C -1.216 176.120 177.300 0.059 0.000 1.147 70 P CA 0.872 64.000 63.100 0.047 0.000 0.964 70 P CB 0.131 31.855 31.700 0.041 0.000 0.944 71 R N 2.740 123.287 120.500 0.079 0.000 2.840 71 R HA 0.048 4.438 4.340 0.084 0.000 0.173 71 R C -0.517 175.887 176.300 0.175 0.000 0.791 71 R CA -0.205 55.956 56.100 0.101 0.000 1.069 71 R CB 1.767 32.120 30.300 0.089 0.000 1.537 71 R HN 0.137 8.455 8.270 0.079 0.000 0.609 72 H N -2.151 116.942 119.070 0.039 0.000 3.060 72 H HA 0.134 4.715 4.556 0.041 0.000 0.330 72 H C -1.403 173.953 175.328 0.047 0.000 1.305 72 H CA 0.228 56.300 56.048 0.040 0.000 1.209 72 H CB 3.059 32.840 29.762 0.032 0.000 1.913 72 H HN -0.107 8.259 8.280 0.144 0.000 0.534 73 A N 3.669 126.062 122.820 -0.710 0.000 2.462 73 A HA 0.083 4.356 4.320 -0.163 -0.051 0.243 73 A C -0.833 176.631 177.584 -0.200 0.000 1.076 73 A CA 0.327 52.135 52.037 -0.383 0.000 0.773 73 A CB 1.267 20.032 19.000 -0.391 0.000 1.010 73 A HN 0.231 7.576 8.150 -1.342 0.000 0.493 74 Q N 2.359 122.133 119.800 -0.043 0.000 2.526 74 Q HA 0.184 4.552 4.340 0.047 0.000 0.238 74 Q C -1.367 174.654 176.000 0.036 0.000 0.866 74 Q CA -0.787 55.033 55.803 0.029 0.000 0.801 74 Q CB 2.126 30.901 28.738 0.060 0.000 1.380 74 Q HN 0.376 8.628 8.270 -0.031 0.000 0.446 75 C N 6.288 125.610 119.300 0.037 0.000 2.585 75 C HA 0.203 4.691 4.460 0.047 0.000 0.406 75 C C 0.138 175.161 174.990 0.056 0.000 1.312 75 C CA 0.017 59.061 59.018 0.044 0.000 1.924 75 C CB -0.429 27.333 27.740 0.037 0.000 2.578 75 C HN 0.390 8.641 8.230 0.034 0.000 0.580 76 V N 6.659 126.612 119.914 0.065 0.000 2.588 76 V HA 0.305 4.469 4.120 0.073 0.000 0.304 76 V C -1.660 174.487 176.094 0.089 0.000 1.042 76 V CA -0.799 61.546 62.300 0.076 0.000 0.877 76 V CB 3.161 35.029 31.823 0.075 0.000 0.996 76 V HN 0.368 8.598 8.190 0.065 0.000 0.425 77 T N 3.393 118.009 114.554 0.103 0.000 2.788 77 T HA 0.262 4.684 4.350 0.119 0.000 0.296 77 T C -0.389 174.418 174.700 0.178 0.000 1.009 77 T CA -1.073 61.103 62.100 0.126 0.000 0.949 77 T CB 0.605 69.538 68.868 0.108 0.000 0.946 77 T HN -0.066 8.235 8.240 0.101 0.000 0.453 78 L N 6.847 128.178 121.223 0.180 0.000 2.375 78 L HA 0.351 4.733 4.340 0.070 0.000 0.268 78 L C -1.482 175.490 176.870 0.170 0.000 1.058 78 L CA -0.788 54.134 54.840 0.137 0.000 0.803 78 L CB 2.043 44.218 42.059 0.194 0.000 1.212 78 L HN -0.159 8.175 8.230 0.172 0.000 0.451 79 Y N -3.634 116.537 120.300 -0.216 0.000 2.361 79 Y HA 0.514 5.238 4.550 0.055 -0.141 0.328 79 Y C -1.440 174.080 175.900 -0.633 0.000 1.044 79 Y CA -2.530 55.448 58.100 -0.203 0.000 1.085 79 Y CB 1.980 40.357 38.460 -0.140 0.000 1.194 79 Y HN -0.196 7.432 8.280 -1.086 0.000 0.438 80 H N 4.522 123.720 119.070 0.213 0.000 3.086 80 H HA 0.096 4.661 4.556 0.015 0.000 0.353 80 H C -1.471 173.952 175.328 0.159 0.000 1.134 80 H CA -0.209 55.870 56.048 0.050 0.000 1.248 80 H CB 3.301 32.953 29.762 -0.183 0.000 1.878 80 H HN 0.750 9.249 8.280 0.365 0.000 0.527 81 N N 2.813 121.618 118.700 0.176 0.000 2.708 81 N HA -0.368 4.403 4.740 0.052 0.000 0.249 81 N C 0.543 176.050 175.510 -0.006 0.000 1.097 81 N CA 1.037 54.164 53.050 0.127 0.000 0.710 81 N CB -1.119 37.502 38.487 0.223 0.000 1.032 81 N HN 0.730 9.196 8.380 0.144 0.000 0.551 82 G N -4.579 104.200 108.800 -0.034 0.000 2.377 82 G HA2 -0.412 3.493 3.960 -0.091 0.000 0.250 82 G HA3 -0.412 3.317 3.960 -0.386 0.000 0.250 82 G C -0.975 173.795 174.900 -0.216 0.000 1.039 82 G CA 0.456 45.434 45.100 -0.205 0.000 0.625 82 G HN 0.368 8.676 8.290 0.065 0.021 0.526 83 F N 0.597 120.656 119.950 0.181 0.000 2.418 83 F HA 0.063 4.637 4.527 0.078 0.000 0.341 83 F C -0.943 175.010 175.800 0.256 0.000 1.120 83 F CA -0.224 57.877 58.000 0.168 0.000 1.232 83 F CB 0.712 39.806 39.000 0.158 0.000 1.175 83 F HN -1.008 7.188 8.300 0.055 0.137 0.569 84 T N -0.600 114.128 114.554 0.291 0.000 2.881 84 T HA 0.309 4.988 4.350 0.354 -0.117 0.291 84 T C -1.016 173.718 174.700 0.057 0.000 0.990 84 T CA -0.917 61.321 62.100 0.229 0.000 0.976 84 T CB 1.674 70.657 68.868 0.192 0.000 0.970 84 T HN 0.322 8.709 8.240 0.244 0.000 0.438 85 C N 5.511 124.812 119.300 0.002 0.000 2.376 85 C HA 0.272 4.651 4.460 -0.135 0.000 0.335 85 C C -1.122 173.897 174.990 0.049 0.000 1.229 85 C CA -1.135 57.820 59.018 -0.106 0.000 1.867 85 C CB 2.836 30.383 27.740 -0.322 0.000 2.319 85 C HN 0.776 9.130 8.230 0.208 0.000 0.515 86 E N 2.406 122.633 120.200 0.046 0.000 2.179 86 E HA 0.525 5.055 4.350 0.085 -0.129 0.275 86 E C -1.469 175.175 176.600 0.074 0.000 0.945 86 E CA -1.161 55.281 56.400 0.070 0.000 0.792 86 E CB 1.897 31.635 29.700 0.063 0.000 1.125 86 E HN -0.126 8.249 8.360 0.026 0.000 0.397 87 A N 2.850 125.719 122.820 0.082 0.000 2.498 87 A HA 0.532 4.909 4.320 0.095 0.000 0.298 87 A C -2.358 175.277 177.584 0.085 0.000 1.075 87 A CA -1.313 50.777 52.037 0.087 0.000 0.714 87 A CB 3.769 22.820 19.000 0.084 0.000 1.299 87 A HN 0.007 8.207 8.150 0.083 0.000 0.407 88 D N -1.342 119.118 120.400 0.099 0.000 2.706 88 D HA 0.414 5.232 4.640 0.072 -0.135 0.225 88 D C 0.112 176.486 176.300 0.124 0.000 1.241 88 D CA -0.417 53.639 54.000 0.092 0.000 0.784 88 D CB 2.973 43.820 40.800 0.078 0.000 1.521 88 D HN -0.317 8.123 8.370 0.116 0.000 0.461 89 T N -3.397 111.214 114.554 0.095 0.000 3.057 89 T HA 0.023 4.449 4.350 0.126 0.000 0.254 89 T C 0.910 175.704 174.700 0.156 0.000 1.094 89 T CA -0.063 62.106 62.100 0.114 0.000 1.088 89 T CB 0.772 69.680 68.868 0.067 0.000 0.934 89 T HN 0.471 8.749 8.240 0.064 0.000 0.497 90 L N -3.427 117.852 121.223 0.093 0.000 4.739 90 L HA -0.388 3.935 4.340 -0.030 0.000 0.437 90 L C 0.272 177.146 176.870 0.007 0.000 1.117 90 L CA 1.034 55.900 54.840 0.042 0.000 0.970 90 L CB -1.219 40.896 42.059 0.094 0.000 1.965 90 L HN 0.142 8.370 8.230 0.058 0.038 0.872 91 G N -3.997 104.811 108.800 0.014 0.000 2.148 91 G HA2 -0.424 3.552 3.960 0.028 0.000 0.254 91 G HA3 -0.424 3.524 3.960 -0.019 0.000 0.254 91 G C -0.524 174.427 174.900 0.085 0.000 0.981 91 G CA 0.130 45.242 45.100 0.021 0.000 0.670 91 G HN -0.491 7.708 8.290 0.033 0.111 0.528 92 S N -0.823 114.962 115.700 0.142 0.000 2.580 92 S HA -0.004 4.575 4.470 0.182 0.000 0.274 92 S C -0.146 174.559 174.600 0.175 0.000 1.329 92 S CA -0.486 57.839 58.200 0.208 0.000 1.036 92 S CB 1.484 64.899 63.200 0.358 0.000 0.919 92 S HN -0.111 8.119 8.310 0.157 0.174 0.515 93 C N 5.469 124.882 119.300 0.188 0.000 2.281 93 C HA 0.023 4.510 4.460 0.046 0.000 0.336 93 C C 0.245 175.219 174.990 -0.028 0.000 1.217 93 C CA 0.894 59.966 59.018 0.090 0.000 1.730 93 C CB 0.321 28.113 27.740 0.087 0.000 2.338 93 C HN 0.224 8.592 8.230 0.230 0.000 0.521 94 G N 6.058 114.753 108.800 -0.175 0.000 2.246 94 G HA2 -0.341 3.432 3.960 -0.312 0.000 0.273 94 G HA3 -0.341 3.282 3.960 -0.562 0.000 0.273 94 G C -1.964 172.370 174.900 -0.942 0.000 1.055 94 G CA 0.395 45.210 45.100 -0.476 0.000 0.851 94 G HN 0.683 8.920 8.290 -0.089 0.000 0.500 95 Y N -3.447 116.811 120.300 -0.071 0.000 2.480 95 Y HA 0.185 4.609 4.550 -0.211 0.000 0.329 95 Y C -2.016 173.730 175.900 -0.257 0.000 1.127 95 Y CA -0.465 57.516 58.100 -0.199 0.000 1.037 95 Y CB 3.301 41.635 38.460 -0.210 0.000 1.320 95 Y HN -0.858 7.371 8.280 -0.084 0.000 0.446 96 V N 1.031 120.813 119.914 -0.221 0.000 2.488 96 V HA 0.265 4.356 4.120 -0.048 0.000 0.293 96 V C -1.703 174.233 176.094 -0.263 0.000 1.027 96 V CA -0.314 61.891 62.300 -0.159 0.000 0.862 96 V CB 2.059 33.856 31.823 -0.043 0.000 1.008 96 V HN 0.716 8.771 8.190 -0.225 0.000 0.428 97 Y N 6.830 127.187 120.300 0.094 0.000 2.327 97 Y HA 0.215 4.822 4.550 0.095 0.000 0.336 97 Y C -1.027 174.917 175.900 0.073 0.000 1.035 97 Y CA -0.403 57.746 58.100 0.082 0.000 1.165 97 Y CB 0.453 38.949 38.460 0.060 0.000 1.181 97 Y HN -0.356 8.043 8.280 0.199 0.000 0.494 98 I N -3.947 116.736 120.570 0.187 0.000 2.934 98 I HA 0.738 4.986 4.170 0.130 0.000 0.306 98 I C -2.403 173.793 176.117 0.133 0.000 1.110 98 I CA -2.336 59.046 61.300 0.136 0.000 1.019 98 I CB 4.651 42.711 38.000 0.099 0.000 1.227 98 I HN 0.110 8.430 8.210 0.183 0.000 0.434 99 A N 0.759 123.637 122.820 0.098 0.000 2.574 99 A HA 0.502 4.889 4.320 0.113 0.000 0.297 99 A C -3.153 174.460 177.584 0.048 0.000 1.062 99 A CA -0.508 51.585 52.037 0.094 0.000 0.686 99 A CB 3.471 22.532 19.000 0.101 0.000 1.285 99 A HN 0.022 8.220 8.150 0.080 0.000 0.403 100 V N 1.948 121.888 119.914 0.044 0.000 2.540 100 V HA 0.205 4.278 4.120 -0.078 0.000 0.302 100 V C -1.957 174.195 176.094 0.096 0.000 1.035 100 V CA -0.978 61.300 62.300 -0.036 0.000 0.873 100 V CB 2.758 34.457 31.823 -0.206 0.000 0.992 100 V HN 0.253 8.495 8.190 0.087 0.000 0.428 101 Y N 9.255 129.532 120.300 -0.037 0.000 2.535 101 Y HA 0.396 4.976 4.550 0.050 0.000 0.341 101 Y C -2.647 173.289 175.900 0.059 0.000 1.041 101 Y CA -3.333 54.783 58.100 0.027 0.000 1.307 101 Y CB 1.604 40.085 38.460 0.035 0.000 1.095 101 Y HN 0.381 8.720 8.280 0.098 0.000 0.534 102 P HA 0.087 4.633 4.420 0.211 0.000 0.265 102 P C -1.310 175.911 177.300 -0.132 0.000 1.187 102 P CA -0.272 62.816 63.100 -0.019 0.000 0.766 102 P CB 1.250 32.979 31.700 0.048 0.000 0.820 103 T N -1.145 113.451 114.554 0.071 0.000 2.888 103 T HA -0.054 4.326 4.350 0.051 0.000 0.301 103 T C 0.490 175.189 174.700 -0.002 0.000 1.001 103 T CA 0.121 62.235 62.100 0.024 0.000 1.147 103 T CB 0.610 69.483 68.868 0.007 0.000 0.931 103 T HN -0.138 8.229 8.240 0.213 0.000 0.541 104 Q N 3.821 123.620 119.800 -0.001 0.000 1.984 104 Q HA -0.085 4.250 4.340 -0.009 0.000 0.196 104 Q C 1.064 177.071 176.000 0.011 0.000 0.975 104 Q CA 1.585 57.390 55.803 0.004 0.000 0.827 104 Q CB 0.221 28.976 28.738 0.028 0.000 0.894 104 Q HN 0.429 8.721 8.270 0.037 0.000 0.438 105 R N 0.000 120.510 120.500 0.016 0.000 2.786 105 R HA 0.000 4.344 4.340 0.006 0.000 0.208 105 R CA 0.000 56.103 56.100 0.005 0.000 0.921 105 R CB 0.000 30.306 30.300 0.010 0.000 0.687 105 R HN 0.000 8.289 8.270 0.032 0.000 0.535