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 2e8j_1_B DATA FIRST_RESID 1 DATA SEQUENCE MAEVEETLKR LQSQKGVQGI IVVNTEGIPI KSTMDNPTTT QYASLMHSFI DATA SEQUENCE LKARSTVRDI DPQNDLTFLR IRSKKNEIMV APDKDYFLIV IQNPTE 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 4.291 4.480 -0.315 0.000 0.227 1 M C 0.000 176.210 176.300 -0.149 0.000 1.140 1 M CA 0.000 55.145 55.300 -0.258 0.000 0.988 1 M CB 0.000 32.497 32.600 -0.172 0.000 1.302 2 A N 0.975 123.713 122.820 -0.138 0.000 1.844 2 A HA 0.151 4.429 4.320 -0.070 0.000 0.212 2 A C 1.419 178.961 177.584 -0.070 0.000 1.221 2 A CA 2.059 54.046 52.037 -0.085 0.000 0.607 2 A CB -0.032 18.924 19.000 -0.073 0.000 0.878 2 A HN 0.150 8.198 8.150 -0.170 0.000 0.451 3 E N -1.193 118.964 120.200 -0.071 0.000 2.147 3 E HA -0.310 4.021 4.350 -0.033 0.000 0.199 3 E C 2.374 178.953 176.600 -0.036 0.000 1.005 3 E CA 2.690 59.064 56.400 -0.042 0.000 0.810 3 E CB -0.396 29.285 29.700 -0.031 0.000 0.736 3 E HN 0.287 8.594 8.360 -0.087 0.000 0.460 4 V N -0.980 118.902 119.914 -0.053 0.000 2.358 4 V HA -0.450 3.672 4.120 0.004 0.000 0.246 4 V C 1.378 177.453 176.094 -0.032 0.000 1.047 4 V CA 3.741 66.025 62.300 -0.027 0.000 1.035 4 V CB 0.009 31.805 31.823 -0.046 0.000 0.658 4 V HN -0.092 8.029 8.190 -0.092 0.014 0.452 5 E N -0.937 119.235 120.200 -0.046 0.000 2.273 5 E HA -0.421 3.909 4.350 -0.033 0.000 0.198 5 E C 2.257 178.837 176.600 -0.033 0.000 1.002 5 E CA 3.202 59.579 56.400 -0.038 0.000 0.828 5 E CB -0.300 29.374 29.700 -0.044 0.000 0.747 5 E HN -0.399 7.712 8.360 -0.064 0.210 0.491 6 E N -0.807 119.372 120.200 -0.034 0.000 2.102 6 E HA -0.107 4.223 4.350 -0.033 0.000 0.190 6 E C 1.934 178.510 176.600 -0.040 0.000 0.971 6 E CA 2.611 58.990 56.400 -0.034 0.000 0.821 6 E CB -0.486 29.194 29.700 -0.032 0.000 0.777 6 E HN -0.256 7.890 8.360 -0.036 0.192 0.460 7 T N 3.034 117.564 114.554 -0.039 0.000 3.113 7 T HA -0.226 4.078 4.350 -0.077 0.000 0.263 7 T C 1.405 176.079 174.700 -0.044 0.000 1.143 7 T CA 3.451 65.519 62.100 -0.054 0.000 1.090 7 T CB -0.067 68.776 68.868 -0.041 0.000 0.922 7 T HN -0.471 7.655 8.240 -0.031 0.096 0.521 8 L N 1.102 122.305 121.223 -0.032 0.000 2.379 8 L HA 0.060 4.384 4.340 -0.026 0.000 0.190 8 L C 0.568 177.420 176.870 -0.030 0.000 1.111 8 L CA 2.560 57.384 54.840 -0.027 0.000 0.820 8 L CB 0.439 42.486 42.059 -0.020 0.000 1.046 8 L HN 0.093 8.190 8.230 -0.031 0.115 0.485 9 K N -1.047 119.335 120.400 -0.029 0.000 2.242 9 K HA -0.464 3.842 4.320 -0.024 0.000 0.206 9 K C 2.623 179.205 176.600 -0.030 0.000 1.045 9 K CA 3.367 59.637 56.287 -0.027 0.000 0.930 9 K CB -0.529 31.955 32.500 -0.026 0.000 0.726 9 K HN -0.347 7.781 8.250 -0.028 0.105 0.462 10 R N -1.807 118.671 120.500 -0.037 0.000 2.070 10 R HA -0.253 4.065 4.340 -0.037 0.000 0.233 10 R C 2.924 179.200 176.300 -0.039 0.000 1.137 10 R CA 3.189 59.264 56.100 -0.041 0.000 0.945 10 R CB -0.283 29.985 30.300 -0.053 0.000 0.845 10 R HN -0.708 7.496 8.270 -0.039 0.042 0.430 11 L N -0.330 120.868 121.223 -0.042 0.000 2.046 11 L HA -0.359 3.956 4.340 -0.042 0.000 0.208 11 L C 2.251 179.101 176.870 -0.033 0.000 1.077 11 L CA 3.109 57.926 54.840 -0.040 0.000 0.747 11 L CB -0.553 41.481 42.059 -0.042 0.000 0.896 11 L HN -0.198 8.005 8.230 -0.044 0.000 0.432 12 Q N -2.487 117.296 119.800 -0.029 0.000 2.197 12 Q HA -0.376 3.950 4.340 -0.023 0.000 0.211 12 Q C 1.440 177.426 176.000 -0.022 0.000 0.993 12 Q CA 2.797 58.586 55.803 -0.024 0.000 0.883 12 Q CB -0.374 28.351 28.738 -0.023 0.000 0.916 12 Q HN -0.137 8.049 8.270 -0.030 0.066 0.418 13 S N -3.351 112.335 115.700 -0.024 0.000 2.371 13 S HA -0.083 4.376 4.470 -0.019 0.000 0.224 13 S C 0.595 175.182 174.600 -0.022 0.000 1.029 13 S CA 1.501 59.688 58.200 -0.022 0.000 0.978 13 S CB 0.449 63.635 63.200 -0.024 0.000 0.833 13 S HN -0.406 7.743 8.310 -0.027 0.145 0.466 14 Q N 0.077 119.862 119.800 -0.026 0.000 2.593 14 Q HA -0.194 4.132 4.340 -0.024 0.000 0.285 14 Q C 0.270 176.258 176.000 -0.021 0.000 1.185 14 Q CA 1.188 56.976 55.803 -0.025 0.000 1.012 14 Q CB 0.544 29.264 28.738 -0.030 0.000 1.322 14 Q HN -0.687 7.477 8.270 -0.029 0.089 0.500 15 K N 0.087 120.476 120.400 -0.019 0.000 2.103 15 K HA -0.029 4.282 4.320 -0.014 0.000 0.215 15 K C 1.679 178.269 176.600 -0.016 0.000 1.027 15 K CA 1.499 57.777 56.287 -0.016 0.000 0.953 15 K CB 0.156 32.648 32.500 -0.014 0.000 0.904 15 K HN 0.001 8.239 8.250 -0.020 0.000 0.454 16 G N -0.753 108.038 108.800 -0.016 0.000 2.606 16 G HA2 -0.256 3.697 3.960 -0.012 0.000 0.223 16 G HA3 -0.256 3.990 3.960 -0.017 -0.296 0.223 16 G C 0.497 175.385 174.900 -0.020 0.000 1.106 16 G CA 1.176 46.267 45.100 -0.016 0.000 0.745 16 G HN 0.196 8.476 8.290 -0.015 0.000 0.597 17 V N -1.182 118.717 119.914 -0.025 0.000 2.555 17 V HA -0.387 3.927 4.120 -0.039 -0.217 0.299 17 V C -1.184 174.895 176.094 -0.024 0.000 1.012 17 V CA 1.266 63.547 62.300 -0.031 0.000 1.180 17 V CB 0.132 31.936 31.823 -0.032 0.000 0.887 17 V HN -0.363 7.775 8.190 -0.025 0.037 0.476 18 Q N 6.890 126.676 119.800 -0.024 0.000 2.353 18 Q HA 0.186 4.520 4.340 -0.010 0.000 0.240 18 Q C -0.109 175.883 176.000 -0.013 0.000 0.868 18 Q CA 0.027 55.822 55.803 -0.014 0.000 0.944 18 Q CB 2.607 31.341 28.738 -0.007 0.000 1.104 18 Q HN 0.308 8.559 8.270 -0.033 0.000 0.531 19 G N -4.168 104.617 108.800 -0.025 0.000 2.600 19 G HA2 0.438 4.437 3.960 -0.012 0.000 0.293 19 G HA3 0.438 4.392 3.960 -0.009 0.000 0.293 19 G C -3.253 171.624 174.900 -0.037 0.000 1.408 19 G CA 0.142 45.231 45.100 -0.020 0.000 0.782 19 G HN -0.824 7.444 8.290 -0.038 0.000 0.482 20 I N -2.749 117.807 120.570 -0.024 0.000 3.195 20 I HA 0.593 4.887 4.170 -0.054 -0.156 0.313 20 I C -1.755 174.359 176.117 -0.005 0.000 1.237 20 I CA -1.542 59.740 61.300 -0.029 0.000 0.963 20 I CB 5.040 43.028 38.000 -0.020 0.000 1.278 20 I HN -0.313 7.771 8.210 -0.009 0.120 0.460 21 I N -0.286 120.287 120.570 0.004 0.000 2.722 21 I HA 0.207 4.396 4.170 0.031 0.000 0.292 21 I C -2.294 173.846 176.117 0.039 0.000 1.267 21 I CA -0.769 60.551 61.300 0.033 0.000 1.036 21 I CB 3.862 41.900 38.000 0.064 0.000 1.281 21 I HN 0.053 8.162 8.210 -0.004 0.099 0.423 22 V N 4.817 124.750 119.914 0.032 0.000 2.459 22 V HA 0.513 4.799 4.120 0.047 -0.138 0.295 22 V C -1.000 175.097 176.094 0.005 0.000 1.029 22 V CA -1.826 60.491 62.300 0.029 0.000 0.874 22 V CB 1.818 33.652 31.823 0.017 0.000 0.985 22 V HN -0.124 7.970 8.190 0.027 0.113 0.438 23 V N 5.579 125.475 119.914 -0.031 0.000 3.155 23 V HA 0.713 5.032 4.120 -0.090 -0.252 0.313 23 V C -2.184 173.696 176.094 -0.356 0.000 1.162 23 V CA -3.746 58.475 62.300 -0.132 0.000 1.048 23 V CB 3.893 35.666 31.823 -0.082 0.000 1.092 23 V HN 0.599 8.785 8.190 -0.007 0.000 0.447 24 N N 0.278 118.703 118.700 -0.458 0.000 3.121 24 N HA 0.355 4.697 4.740 -0.796 -0.080 0.324 24 N C 0.528 175.439 175.510 -1.000 0.000 1.372 24 N CA -0.940 51.689 53.050 -0.702 0.000 0.671 24 N CB 1.934 40.197 38.487 -0.373 0.000 1.310 24 N HN -0.079 8.108 8.380 -0.322 0.000 0.494 25 T N -3.195 111.014 114.554 -0.576 0.000 3.039 25 T HA -0.024 4.324 4.350 -0.003 0.000 0.250 25 T C 0.914 175.598 174.700 -0.026 0.000 1.052 25 T CA 2.270 64.253 62.100 -0.195 0.000 1.125 25 T CB 0.204 68.998 68.868 -0.123 0.000 0.908 25 T HN 0.022 7.971 8.240 -0.485 0.000 0.473 26 E N 1.462 121.612 120.200 -0.082 0.000 2.268 26 E HA -0.167 4.210 4.350 0.045 0.000 0.195 26 E C 0.516 177.138 176.600 0.038 0.000 0.995 26 E CA 0.617 57.018 56.400 0.001 0.000 0.836 26 E CB -0.604 29.079 29.700 -0.030 0.000 0.763 26 E HN -0.017 8.249 8.360 -0.157 0.000 0.491 27 G N -2.128 106.633 108.800 -0.065 0.000 2.184 27 G HA2 -0.204 3.569 3.960 -0.313 0.000 0.206 27 G HA3 -0.204 3.816 3.960 0.099 0.000 0.206 27 G C -1.441 173.430 174.900 -0.048 0.000 0.995 27 G CA -0.118 44.939 45.100 -0.071 0.000 0.651 27 G HN 0.075 8.226 8.290 -0.161 0.042 0.511 28 I N 1.072 121.606 120.570 -0.062 0.000 2.371 28 I HA 0.225 4.390 4.170 -0.008 0.000 0.290 28 I C -1.502 174.585 176.117 -0.051 0.000 1.028 28 I CA -3.069 58.209 61.300 -0.036 0.000 1.345 28 I CB 0.712 38.693 38.000 -0.032 0.000 1.407 28 I HN -0.573 7.531 8.210 -0.081 0.058 0.501 29 P HA 0.037 4.522 4.420 -0.017 -0.076 0.256 29 P C -1.321 175.976 177.300 -0.005 0.000 1.688 29 P CA -0.593 62.504 63.100 -0.004 0.000 1.162 29 P CB -1.169 30.549 31.700 0.029 0.000 1.870 30 I N -0.221 120.338 120.570 -0.019 0.000 2.094 30 I HA -0.452 3.716 4.170 -0.004 0.000 0.236 30 I C 0.895 177.014 176.117 0.004 0.000 1.016 30 I CA 1.974 63.272 61.300 -0.004 0.000 1.294 30 I CB -1.101 36.905 38.000 0.009 0.000 1.006 30 I HN 0.095 8.254 8.210 -0.043 0.025 0.397 31 K N -1.388 119.016 120.400 0.005 0.000 2.240 31 K HA 0.218 4.541 4.320 0.005 0.000 0.237 31 K C -1.242 175.367 176.600 0.015 0.000 1.027 31 K CA -1.447 54.844 56.287 0.007 0.000 0.937 31 K CB 1.310 33.810 32.500 0.000 0.000 1.171 31 K HN -0.462 7.791 8.250 0.005 0.000 0.479 32 S N -2.002 113.707 115.700 0.016 0.000 2.461 32 S HA 0.139 4.629 4.470 0.032 0.000 0.245 32 S C -0.820 173.793 174.600 0.021 0.000 1.039 32 S CA 0.024 58.240 58.200 0.026 0.000 1.077 32 S CB 1.355 64.573 63.200 0.031 0.000 1.171 32 S HN 0.047 8.363 8.310 0.011 0.000 0.433 33 T N 3.099 117.662 114.554 0.017 0.000 3.332 33 T HA 0.098 4.454 4.350 0.009 0.000 0.246 33 T C -0.171 174.538 174.700 0.016 0.000 0.943 33 T CA 0.459 62.566 62.100 0.010 0.000 0.922 33 T CB 0.042 68.910 68.868 0.001 0.000 1.086 33 T HN 0.421 8.581 8.240 0.017 0.090 0.590 34 M N -0.075 119.542 119.600 0.029 0.000 3.262 34 M HA 0.137 4.635 4.480 0.031 0.000 0.297 34 M C -1.579 174.747 176.300 0.043 0.000 1.356 34 M CA -0.681 54.643 55.300 0.040 0.000 0.757 34 M CB 3.240 35.879 32.600 0.064 0.000 1.851 34 M HN -0.453 7.751 8.290 0.032 0.106 0.428 35 D N -1.022 119.411 120.400 0.054 0.000 2.126 35 D HA -0.132 4.528 4.640 0.034 0.000 0.240 35 D C 0.352 176.677 176.300 0.040 0.000 1.316 35 D CA 1.597 55.623 54.000 0.044 0.000 0.945 35 D CB 0.405 41.236 40.800 0.051 0.000 1.301 35 D HN 0.096 8.507 8.370 0.068 0.000 0.537 36 N N -1.309 117.410 118.700 0.032 0.000 2.148 36 N HA -0.018 4.738 4.740 0.026 0.000 0.186 36 N C -0.832 174.696 175.510 0.031 0.000 1.031 36 N CA 3.257 56.323 53.050 0.027 0.000 0.848 36 N CB -0.918 37.581 38.487 0.019 0.000 1.005 36 N HN 0.300 8.697 8.380 0.029 0.000 0.427 37 P HA 0.333 4.767 4.420 0.023 0.000 0.238 37 P C 0.445 177.764 177.300 0.031 0.000 1.183 37 P CA 1.234 64.347 63.100 0.023 0.000 0.813 37 P CB -0.050 31.655 31.700 0.010 0.000 0.944 38 T N 0.564 115.148 114.554 0.051 0.000 2.760 38 T HA -0.352 4.015 4.350 0.029 0.000 0.269 38 T C 1.668 176.464 174.700 0.160 0.000 1.047 38 T CA 5.027 67.182 62.100 0.092 0.000 1.139 38 T CB -0.363 68.589 68.868 0.140 0.000 0.855 38 T HN 0.035 8.304 8.240 0.048 0.000 0.471 39 T N 0.598 115.230 114.554 0.129 0.000 2.812 39 T HA -0.164 4.313 4.350 0.212 0.000 0.264 39 T C 1.460 176.226 174.700 0.109 0.000 1.042 39 T CA 4.931 67.117 62.100 0.144 0.000 1.140 39 T CB -0.774 68.147 68.868 0.089 0.000 0.870 39 T HN -0.103 8.161 8.240 0.092 0.031 0.445 40 T N 3.853 118.443 114.554 0.061 0.000 2.759 40 T HA -0.356 4.022 4.350 0.047 0.000 0.269 40 T C 1.668 176.382 174.700 0.022 0.000 1.042 40 T CA 4.436 66.559 62.100 0.039 0.000 1.140 40 T CB -0.602 68.279 68.868 0.021 0.000 0.864 40 T HN -0.572 7.608 8.240 0.052 0.091 0.455 41 Q N 0.609 120.393 119.800 -0.027 0.000 2.049 41 Q HA -0.168 4.120 4.340 -0.086 0.000 0.198 41 Q C 2.352 178.277 176.000 -0.125 0.000 0.971 41 Q CA 2.179 57.904 55.803 -0.130 0.000 0.833 41 Q CB -0.311 28.263 28.738 -0.274 0.000 0.896 41 Q HN -0.223 8.023 8.270 -0.020 0.012 0.434 42 Y N -3.092 117.245 120.300 0.062 0.000 2.578 42 Y HA -0.124 4.479 4.550 0.087 0.000 0.297 42 Y C 1.213 177.164 175.900 0.085 0.000 1.176 42 Y CA 1.094 59.239 58.100 0.075 0.000 1.315 42 Y CB -0.651 37.844 38.460 0.058 0.000 1.031 42 Y HN -0.380 7.923 8.280 0.039 0.000 0.524 43 A N -1.542 121.393 122.820 0.193 0.000 2.197 43 A HA 0.263 4.679 4.320 0.159 0.000 0.210 43 A C 0.037 177.706 177.584 0.143 0.000 1.180 43 A CA 1.202 53.327 52.037 0.146 0.000 0.846 43 A CB 0.590 19.648 19.000 0.096 0.000 0.884 43 A HN -0.198 7.827 8.150 0.139 0.208 0.487 44 S N -3.371 112.405 115.700 0.128 0.000 2.505 44 S HA 0.007 4.576 4.470 0.164 0.000 0.216 44 S C 0.524 175.210 174.600 0.142 0.000 1.018 44 S CA 1.850 60.129 58.200 0.130 0.000 0.911 44 S CB 1.683 64.927 63.200 0.072 0.000 0.818 44 S HN -0.524 7.741 8.310 0.102 0.107 0.497 45 L N 0.986 122.298 121.223 0.147 0.000 2.445 45 L HA 0.314 4.724 4.340 0.117 0.000 0.207 45 L C 0.728 177.755 176.870 0.261 0.000 1.053 45 L CA 1.141 56.077 54.840 0.160 0.000 0.841 45 L CB 0.944 43.072 42.059 0.116 0.000 1.074 45 L HN -0.609 7.707 8.230 0.143 0.000 0.479 46 M N -2.951 116.827 119.600 0.296 0.000 2.539 46 M HA -0.387 4.290 4.480 0.328 0.000 0.261 46 M C 1.868 178.351 176.300 0.305 0.000 1.069 46 M CA 1.864 57.347 55.300 0.305 0.000 1.081 46 M CB -1.299 31.466 32.600 0.276 0.000 1.412 46 M HN -0.154 8.304 8.290 0.280 0.000 0.482 47 H N -1.975 117.192 119.070 0.162 0.000 2.436 47 H HA -0.153 4.459 4.556 0.093 0.000 0.294 47 H C 1.064 176.439 175.328 0.079 0.000 1.048 47 H CA 1.786 57.904 56.048 0.117 0.000 1.353 47 H CB 0.502 30.346 29.762 0.137 0.000 1.414 47 H HN -0.004 8.429 8.280 0.359 0.062 0.536 48 S N -0.953 114.821 115.700 0.123 0.000 2.439 48 S HA -0.175 4.236 4.470 -0.100 0.000 0.224 48 S C 1.851 176.496 174.600 0.075 0.000 1.029 48 S CA 2.095 60.294 58.200 -0.002 0.000 0.946 48 S CB 0.684 63.866 63.200 -0.029 0.000 0.797 48 S HN -0.645 7.685 8.310 0.190 0.094 0.504 49 F N 3.282 123.247 119.950 0.025 0.000 2.206 49 F HA -0.165 4.368 4.527 0.010 0.000 0.298 49 F C 1.227 177.031 175.800 0.006 0.000 1.090 49 F CA 2.098 60.111 58.000 0.022 0.000 1.323 49 F CB 0.463 39.493 39.000 0.051 0.000 1.028 49 F HN -0.303 8.186 8.300 0.315 0.000 0.492 50 I N -2.149 118.575 120.570 0.257 0.000 2.830 50 I HA -0.376 3.844 4.170 0.082 0.000 0.263 50 I C 1.216 177.358 176.117 0.041 0.000 1.230 50 I CA 2.700 64.059 61.300 0.098 0.000 1.480 50 I CB -0.282 37.737 38.000 0.031 0.000 1.095 50 I HN -0.763 7.602 8.210 0.258 0.000 0.455 51 L N 0.365 121.608 121.223 0.033 0.000 2.109 51 L HA -0.337 3.970 4.340 -0.055 0.000 0.207 51 L C 1.269 178.136 176.870 -0.004 0.000 1.086 51 L CA 3.318 58.141 54.840 -0.028 0.000 0.760 51 L CB -0.484 41.531 42.059 -0.075 0.000 0.910 51 L HN -0.420 7.695 8.230 0.066 0.155 0.437 52 K N -2.367 118.054 120.400 0.035 0.000 2.211 52 K HA -0.375 3.946 4.320 0.001 0.000 0.204 52 K C 2.005 178.629 176.600 0.039 0.000 1.047 52 K CA 3.371 59.679 56.287 0.034 0.000 0.935 52 K CB -0.393 32.148 32.500 0.067 0.000 0.728 52 K HN -0.628 7.662 8.250 0.066 0.000 0.452 53 A N -0.894 121.955 122.820 0.049 0.000 1.862 53 A HA 0.024 4.361 4.320 0.028 0.000 0.211 53 A C 1.848 179.426 177.584 -0.010 0.000 1.220 53 A CA 2.164 54.215 52.037 0.024 0.000 0.616 53 A CB -0.386 18.630 19.000 0.026 0.000 0.878 53 A HN -0.809 7.240 8.150 0.067 0.140 0.453 54 R N -1.217 119.265 120.500 -0.030 0.000 2.204 54 R HA -0.385 3.917 4.340 -0.064 0.000 0.253 54 R C 2.679 178.954 176.300 -0.041 0.000 1.172 54 R CA 3.203 59.271 56.100 -0.054 0.000 0.994 54 R CB -0.246 30.007 30.300 -0.079 0.000 0.874 54 R HN -0.127 8.127 8.270 -0.026 0.000 0.462 55 S N -2.084 113.599 115.700 -0.029 0.000 2.388 55 S HA -0.073 4.379 4.470 -0.029 0.000 0.223 55 S C 1.560 176.150 174.600 -0.017 0.000 1.034 55 S CA 3.803 61.988 58.200 -0.025 0.000 0.963 55 S CB -0.220 62.966 63.200 -0.024 0.000 0.827 55 S HN -0.373 7.878 8.310 -0.023 0.045 0.481 56 T N 5.506 120.054 114.554 -0.010 0.000 2.643 56 T HA -0.316 4.031 4.350 -0.005 0.000 0.264 56 T C 1.835 176.529 174.700 -0.009 0.000 1.045 56 T CA 4.363 66.460 62.100 -0.005 0.000 1.155 56 T CB -0.273 68.597 68.868 0.004 0.000 0.863 56 T HN -0.701 7.445 8.240 -0.007 0.090 0.420 57 V N 0.392 120.298 119.914 -0.013 0.000 2.313 57 V HA -0.469 3.644 4.120 -0.012 0.000 0.253 57 V C 1.248 177.331 176.094 -0.017 0.000 1.070 57 V CA 4.130 66.420 62.300 -0.017 0.000 1.057 57 V CB -0.282 31.524 31.823 -0.028 0.000 0.653 57 V HN -0.113 8.069 8.190 -0.014 0.000 0.450 58 R N -1.821 118.667 120.500 -0.020 0.000 2.073 58 R HA -0.330 4.086 4.340 -0.019 -0.086 0.234 58 R C 1.369 177.661 176.300 -0.013 0.000 1.134 58 R CA 2.510 58.599 56.100 -0.018 0.000 0.952 58 R CB -0.363 29.924 30.300 -0.021 0.000 0.850 58 R HN -0.630 7.621 8.270 -0.023 0.004 0.433 59 D N -1.765 118.628 120.400 -0.012 0.000 2.137 59 D HA -0.223 4.411 4.640 -0.009 0.000 0.189 59 D C 2.316 178.611 176.300 -0.007 0.000 0.998 59 D CA 2.735 56.730 54.000 -0.009 0.000 0.839 59 D CB 0.030 40.826 40.800 -0.008 0.000 0.962 59 D HN -0.523 7.772 8.370 -0.013 0.067 0.446 60 I N -2.440 118.127 120.570 -0.006 0.000 2.423 60 I HA -0.365 3.804 4.170 -0.003 0.000 0.254 60 I C 0.415 176.529 176.117 -0.005 0.000 1.151 60 I CA 2.454 63.752 61.300 -0.004 0.000 1.421 60 I CB 0.605 38.604 38.000 -0.003 0.000 1.079 60 I HN -0.535 7.671 8.210 -0.006 0.000 0.431 61 D N -5.052 115.344 120.400 -0.007 0.000 2.301 61 D HA 0.236 4.873 4.640 -0.006 0.000 0.203 61 D C -1.794 174.500 176.300 -0.010 0.000 1.300 61 D CA -0.849 53.147 54.000 -0.007 0.000 0.899 61 D CB 2.090 42.887 40.800 -0.006 0.000 1.597 61 D HN -0.543 7.692 8.370 -0.009 0.130 0.538 62 P HA -0.046 4.364 4.420 -0.016 0.000 0.230 62 P C -0.234 177.058 177.300 -0.013 0.000 1.158 62 P CA 1.319 64.411 63.100 -0.013 0.000 0.769 62 P CB 0.677 32.371 31.700 -0.011 0.000 0.807 63 Q N -3.627 116.167 119.800 -0.010 0.000 2.398 63 Q HA -0.042 4.293 4.340 -0.009 0.000 0.204 63 Q C 0.066 176.060 176.000 -0.011 0.000 0.932 63 Q CA 1.012 56.809 55.803 -0.009 0.000 0.916 63 Q CB 0.359 29.093 28.738 -0.005 0.000 1.024 63 Q HN 0.058 8.261 8.270 -0.009 0.061 0.504 64 N N 0.388 119.080 118.700 -0.013 0.000 3.228 64 N HA 0.066 4.799 4.740 -0.013 0.000 0.289 64 N C -1.291 174.204 175.510 -0.026 0.000 1.419 64 N CA -1.203 51.838 53.050 -0.015 0.000 1.088 64 N CB -0.007 38.475 38.487 -0.009 0.000 1.357 64 N HN -0.674 7.544 8.380 -0.012 0.154 0.504 65 D N 0.629 121.008 120.400 -0.035 0.000 2.346 65 D HA -0.138 4.474 4.640 -0.047 0.000 0.236 65 D C -0.018 176.237 176.300 -0.074 0.000 1.259 65 D CA 1.784 55.753 54.000 -0.053 0.000 0.898 65 D CB 0.833 41.599 40.800 -0.057 0.000 1.178 65 D HN -0.639 7.666 8.370 -0.030 0.047 0.457 66 L N 0.044 121.210 121.223 -0.096 0.000 2.475 66 L HA -0.105 4.179 4.340 -0.094 0.000 0.212 66 L C 0.252 176.979 176.870 -0.238 0.000 1.204 66 L CA 0.915 55.678 54.840 -0.129 0.000 0.843 66 L CB 1.377 43.364 42.059 -0.121 0.000 1.360 66 L HN 0.049 8.225 8.230 -0.090 0.000 0.527 67 T N -7.927 106.406 114.554 -0.369 0.000 3.607 67 T HA -0.066 3.799 4.350 -0.809 0.000 0.295 67 T C -1.238 172.585 174.700 -1.463 0.000 0.884 67 T CA 0.220 61.768 62.100 -0.921 0.000 1.041 67 T CB 1.532 69.939 68.868 -0.769 0.000 1.172 67 T HN -0.191 7.892 8.240 -0.263 0.000 0.536 68 F N -1.874 118.070 119.950 -0.010 0.000 2.711 68 F HA 0.401 4.924 4.527 -0.007 0.000 0.313 68 F C -2.072 173.713 175.800 -0.025 0.000 1.141 68 F CA -0.991 57.003 58.000 -0.011 0.000 0.941 68 F CB 3.266 42.265 39.000 -0.002 0.000 1.349 68 F HN -0.864 7.332 8.300 -0.174 0.000 0.464 69 L N -1.558 119.763 121.223 0.162 0.000 2.250 69 L HA 0.407 4.770 4.340 0.039 0.000 0.252 69 L C -1.572 175.313 176.870 0.025 0.000 1.054 69 L CA -1.120 53.751 54.840 0.051 0.000 0.856 69 L CB 4.544 46.603 42.059 0.000 0.000 1.443 69 L HN 0.034 8.274 8.230 0.205 0.112 0.427 70 R N -0.773 119.710 120.500 -0.028 0.000 4.167 70 R HA 0.285 4.770 4.340 -0.056 -0.178 0.253 70 R C -1.857 174.394 176.300 -0.081 0.000 1.057 70 R CA 0.141 56.212 56.100 -0.049 0.000 1.305 70 R CB 1.885 32.172 30.300 -0.023 0.000 1.245 70 R HN 0.151 8.392 8.270 -0.048 0.000 0.550 71 I N 4.549 125.052 120.570 -0.111 0.000 2.892 71 I HA 0.262 4.369 4.170 -0.105 0.000 0.306 71 I C -1.933 174.134 176.117 -0.083 0.000 1.078 71 I CA -1.413 59.811 61.300 -0.125 0.000 1.032 71 I CB 4.006 41.864 38.000 -0.236 0.000 1.229 71 I HN 0.302 8.445 8.210 -0.112 0.000 0.435 72 R N 3.259 123.724 120.500 -0.058 0.000 2.435 72 R HA 0.278 4.597 4.340 -0.034 0.000 0.308 72 R C -1.214 175.077 176.300 -0.014 0.000 0.975 72 R CA -0.404 55.677 56.100 -0.032 0.000 0.867 72 R CB 1.166 31.452 30.300 -0.023 0.000 1.171 72 R HN 0.283 8.519 8.270 -0.058 0.000 0.470 73 S N 4.872 120.571 115.700 -0.001 0.000 2.430 73 S HA 0.301 4.786 4.470 0.025 0.000 0.246 73 S C 0.651 175.264 174.600 0.022 0.000 1.155 73 S CA -0.133 58.080 58.200 0.022 0.000 1.054 73 S CB 1.143 64.369 63.200 0.043 0.000 1.154 73 S HN 0.494 8.801 8.310 -0.004 0.000 0.482 74 K N 0.028 120.447 120.400 0.030 0.000 2.168 74 K HA 0.025 4.357 4.320 0.020 0.000 0.201 74 K C 1.289 177.903 176.600 0.023 0.000 1.049 74 K CA 1.485 57.787 56.287 0.025 0.000 0.974 74 K CB 0.065 32.582 32.500 0.028 0.000 0.792 74 K HN 0.132 8.406 8.250 0.040 0.000 0.463 75 K N -1.311 119.108 120.400 0.030 0.000 1.980 75 K HA -0.169 4.166 4.320 0.024 0.000 0.208 75 K C -0.137 176.475 176.600 0.019 0.000 1.043 75 K CA 1.671 57.975 56.287 0.029 0.000 0.938 75 K CB 0.471 32.997 32.500 0.043 0.000 0.724 75 K HN -0.046 8.228 8.250 0.039 0.000 0.438 76 N N -4.932 113.779 118.700 0.018 0.000 3.574 76 N HA 0.048 4.786 4.740 -0.003 0.000 0.340 76 N C -2.456 173.047 175.510 -0.012 0.000 1.650 76 N CA -0.771 52.279 53.050 -0.000 0.000 0.762 76 N CB 2.121 40.605 38.487 -0.005 0.000 2.206 76 N HN -0.778 7.620 8.380 0.029 0.000 0.621 77 E N -3.236 116.945 120.200 -0.032 0.000 2.256 77 E HA 0.556 4.959 4.350 -0.042 -0.079 0.268 77 E C -1.506 175.046 176.600 -0.080 0.000 0.877 77 E CA -1.336 55.035 56.400 -0.048 0.000 0.757 77 E CB 3.327 33.001 29.700 -0.042 0.000 1.183 77 E HN 0.203 8.541 8.360 -0.035 0.000 0.418 78 I N 3.890 124.398 120.570 -0.102 0.000 2.304 78 I HA 0.413 4.733 4.170 -0.189 -0.264 0.291 78 I C -0.522 175.525 176.117 -0.116 0.000 1.018 78 I CA -1.092 60.115 61.300 -0.156 0.000 1.260 78 I CB 0.937 38.822 38.000 -0.192 0.000 1.390 78 I HN 0.112 8.269 8.210 -0.090 0.000 0.475 79 M N 8.019 127.560 119.600 -0.099 0.000 2.288 79 M HA 0.113 4.563 4.480 -0.051 0.000 0.334 79 M C -1.607 174.673 176.300 -0.034 0.000 1.150 79 M CA -0.065 55.199 55.300 -0.059 0.000 1.118 79 M CB 1.735 34.303 32.600 -0.054 0.000 1.501 79 M HN -0.255 7.865 8.290 -0.113 0.102 0.462 80 V N -5.403 114.518 119.914 0.011 0.000 3.202 80 V HA 0.574 4.875 4.120 0.061 -0.144 0.306 80 V C -1.800 174.384 176.094 0.150 0.000 1.283 80 V CA -2.364 59.975 62.300 0.065 0.000 1.065 80 V CB 4.096 35.949 31.823 0.051 0.000 1.079 80 V HN -0.062 8.138 8.190 0.016 0.000 0.448 81 A N -1.594 121.358 122.820 0.220 0.000 2.411 81 A HA 0.334 4.965 4.320 0.518 0.000 0.303 81 A C -3.062 174.751 177.584 0.382 0.000 1.038 81 A CA -0.561 51.731 52.037 0.425 0.000 1.011 81 A CB 1.517 20.751 19.000 0.391 0.000 1.505 81 A HN 0.091 8.361 8.150 0.199 0.000 0.380 82 P HA 0.224 5.071 4.420 0.711 0.000 0.286 82 P C -1.668 175.808 177.300 0.293 0.000 1.321 82 P CA -0.803 62.481 63.100 0.306 0.000 0.790 82 P CB -0.125 31.401 31.700 -0.289 0.000 0.897 83 D N 4.850 125.507 120.400 0.429 0.000 2.376 83 D HA -0.060 4.740 4.640 0.267 0.000 0.281 83 D C 1.451 177.921 176.300 0.283 0.000 1.215 83 D CA -0.606 53.588 54.000 0.323 0.000 1.062 83 D CB 0.755 41.761 40.800 0.342 0.000 1.124 83 D HN 0.182 8.756 8.370 0.522 0.109 0.550 84 K N -1.907 118.647 120.400 0.257 0.000 2.032 84 K HA -0.279 4.120 4.320 0.131 0.000 0.218 84 K C 0.296 176.984 176.600 0.146 0.000 1.054 84 K CA 2.879 59.278 56.287 0.187 0.000 0.941 84 K CB 0.042 32.671 32.500 0.215 0.000 0.720 84 K HN 0.171 8.580 8.250 0.265 0.000 0.449 85 D N -6.969 113.456 120.400 0.041 0.000 2.497 85 D HA 0.050 4.692 4.640 0.003 0.000 0.256 85 D C -1.510 174.272 176.300 -0.863 0.000 1.273 85 D CA 0.085 53.878 54.000 -0.344 0.000 0.812 85 D CB 1.423 41.840 40.800 -0.638 0.000 1.190 85 D HN -0.200 8.324 8.370 0.256 0.000 0.524 86 Y N -2.065 118.124 120.300 -0.185 0.000 2.328 86 Y HA 0.117 4.367 4.550 -0.726 -0.136 0.333 86 Y C -0.731 175.094 175.900 -0.125 0.000 0.958 86 Y CA -1.820 56.044 58.100 -0.393 0.000 1.167 86 Y CB 0.732 39.101 38.460 -0.151 0.000 1.151 86 Y HN -0.671 7.787 8.280 0.297 0.000 0.470 87 F N 0.481 120.494 119.950 0.104 0.000 2.399 87 F HA 0.480 5.272 4.527 0.119 -0.194 0.328 87 F C -0.558 175.292 175.800 0.083 0.000 1.084 87 F CA -3.471 54.581 58.000 0.087 0.000 1.053 87 F CB 1.276 40.294 39.000 0.031 0.000 1.209 87 F HN 0.156 7.763 8.300 -1.155 0.000 0.502 88 L N -2.209 119.171 121.223 0.262 0.000 2.299 88 L HA 0.767 5.262 4.340 0.109 -0.090 0.268 88 L C -0.397 176.537 176.870 0.107 0.000 1.012 88 L CA -1.162 53.762 54.840 0.140 0.000 0.816 88 L CB 3.294 45.418 42.059 0.109 0.000 1.355 88 L HN -0.278 8.020 8.230 0.298 0.111 0.457 89 I N -3.118 117.481 120.570 0.047 0.000 2.802 89 I HA 0.508 4.785 4.170 -0.005 -0.110 0.298 89 I C -1.319 174.761 176.117 -0.061 0.000 1.176 89 I CA -1.972 59.323 61.300 -0.008 0.000 1.025 89 I CB 3.656 41.657 38.000 0.001 0.000 1.243 89 I HN -0.190 8.041 8.210 0.036 0.000 0.424 90 V N 3.243 123.086 119.914 -0.117 0.000 2.971 90 V HA 0.506 4.719 4.120 -0.096 -0.150 0.309 90 V C -1.902 174.081 176.094 -0.184 0.000 1.130 90 V CA -1.397 60.832 62.300 -0.119 0.000 0.964 90 V CB 4.847 36.623 31.823 -0.079 0.000 1.029 90 V HN 0.410 8.515 8.190 -0.143 0.000 0.427 91 I N 3.656 124.135 120.570 -0.151 0.000 2.796 91 I HA 0.273 4.451 4.170 -0.183 -0.117 0.279 91 I C -1.933 174.136 176.117 -0.081 0.000 1.289 91 I CA -0.716 60.492 61.300 -0.153 0.000 1.021 91 I CB 0.266 38.163 38.000 -0.171 0.000 1.414 91 I HN 0.118 8.262 8.210 -0.110 0.000 0.562 92 Q N 5.199 124.958 119.800 -0.068 0.000 2.274 92 Q HA 0.425 4.915 4.340 -0.037 -0.173 0.260 92 Q C -1.452 174.528 176.000 -0.033 0.000 0.974 92 Q CA -2.043 53.733 55.803 -0.044 0.000 0.876 92 Q CB 2.474 31.187 28.738 -0.042 0.000 1.297 92 Q HN -0.227 7.996 8.270 -0.079 0.000 0.446 93 N N 2.706 121.393 118.700 -0.022 0.000 2.498 93 N HA 0.277 5.009 4.740 -0.013 0.000 0.287 93 N C -0.737 174.765 175.510 -0.014 0.000 1.097 93 N CA -1.956 51.086 53.050 -0.014 0.000 0.973 93 N CB -0.442 38.041 38.487 -0.007 0.000 1.153 93 N HN 0.385 8.598 8.380 -0.020 0.155 0.472 94 P HA 0.144 4.556 4.420 -0.014 0.000 0.323 94 P C -0.188 177.107 177.300 -0.007 0.000 1.319 94 P CA -0.261 62.833 63.100 -0.011 0.000 0.741 94 P CB 0.822 32.516 31.700 -0.009 0.000 1.545 95 T N -2.622 111.928 114.554 -0.006 0.000 3.803 95 T HA -0.330 4.017 4.350 -0.004 0.000 0.376 95 T C -0.353 174.344 174.700 -0.005 0.000 0.761 95 T CA 0.172 62.270 62.100 -0.004 0.000 1.962 95 T CB -1.259 67.607 68.868 -0.002 0.000 1.780 95 T HN 0.147 8.383 8.240 -0.006 0.000 0.771 96 E N 0.000 120.196 120.200 -0.007 0.000 2.725 96 E HA 0.000 4.345 4.350 -0.008 0.000 0.291 96 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 96 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 96 E HN 0.000 8.355 8.360 -0.008 0.000 0.440