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_A 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 4.172 4.480 -0.513 0.000 0.227 1 M C 0.000 176.186 176.300 -0.190 0.000 1.140 1 M CA 0.000 55.076 55.300 -0.374 0.000 0.988 1 M CB 0.000 32.354 32.600 -0.411 0.000 1.302 2 A N 0.969 123.714 122.820 -0.125 0.000 1.877 2 A HA -0.212 4.065 4.320 -0.071 0.000 0.216 2 A C 0.995 178.545 177.584 -0.056 0.000 1.186 2 A CA 3.063 55.055 52.037 -0.075 0.000 0.620 2 A CB -1.006 17.961 19.000 -0.055 0.000 0.822 2 A HN 0.205 8.282 8.150 -0.123 0.000 0.443 3 E N -1.331 118.840 120.200 -0.048 0.000 2.147 3 E HA -0.365 3.978 4.350 -0.011 0.000 0.199 3 E C 2.333 178.926 176.600 -0.011 0.000 1.005 3 E CA 3.327 59.717 56.400 -0.018 0.000 0.810 3 E CB -0.766 28.933 29.700 -0.001 0.000 0.736 3 E HN 0.446 8.772 8.360 -0.058 0.000 0.460 4 V N -0.672 119.221 119.914 -0.034 0.000 2.379 4 V HA -0.398 3.741 4.120 0.033 0.000 0.245 4 V C 1.654 177.736 176.094 -0.019 0.000 1.044 4 V CA 3.823 66.115 62.300 -0.013 0.000 1.036 4 V CB -0.464 31.323 31.823 -0.061 0.000 0.664 4 V HN -0.227 7.800 8.190 -0.074 0.118 0.453 5 E N -0.944 119.231 120.200 -0.042 0.000 2.273 5 E HA -0.484 3.849 4.350 -0.028 0.000 0.198 5 E C 2.434 179.020 176.600 -0.022 0.000 1.002 5 E CA 3.495 59.875 56.400 -0.032 0.000 0.828 5 E CB -0.292 29.383 29.700 -0.042 0.000 0.747 5 E HN -0.084 8.140 8.360 -0.063 0.099 0.491 6 E N -2.193 117.995 120.200 -0.020 0.000 2.140 6 E HA -0.074 4.264 4.350 -0.020 0.000 0.191 6 E C 2.424 179.011 176.600 -0.021 0.000 0.973 6 E CA 2.519 58.908 56.400 -0.019 0.000 0.829 6 E CB 0.088 29.778 29.700 -0.017 0.000 0.781 6 E HN -0.283 7.879 8.360 -0.021 0.185 0.466 7 T N 2.171 116.717 114.554 -0.012 0.000 3.113 7 T HA -0.189 4.130 4.350 -0.053 0.000 0.263 7 T C 1.419 176.113 174.700 -0.010 0.000 1.143 7 T CA 3.552 65.642 62.100 -0.018 0.000 1.090 7 T CB -0.157 68.730 68.868 0.031 0.000 0.922 7 T HN -0.247 7.887 8.240 -0.002 0.105 0.521 8 L N 1.683 122.903 121.223 -0.005 0.000 2.379 8 L HA 0.064 4.408 4.340 0.005 0.000 0.190 8 L C 0.617 177.481 176.870 -0.010 0.000 1.111 8 L CA 2.465 57.304 54.840 -0.002 0.000 0.820 8 L CB 0.321 42.381 42.059 0.001 0.000 1.046 8 L HN 0.126 8.233 8.230 -0.008 0.118 0.485 9 K N -1.013 119.379 120.400 -0.013 0.000 2.242 9 K HA -0.459 3.854 4.320 -0.011 0.000 0.206 9 K C 2.601 179.190 176.600 -0.018 0.000 1.045 9 K CA 3.401 59.680 56.287 -0.014 0.000 0.930 9 K CB -0.486 32.005 32.500 -0.015 0.000 0.726 9 K HN -0.366 7.876 8.250 -0.013 0.000 0.462 10 R N -2.034 118.451 120.500 -0.024 0.000 2.070 10 R HA -0.320 4.003 4.340 -0.029 0.000 0.233 10 R C 2.419 178.703 176.300 -0.027 0.000 1.137 10 R CA 3.464 59.545 56.100 -0.031 0.000 0.945 10 R CB -0.212 30.060 30.300 -0.046 0.000 0.845 10 R HN -0.775 7.438 8.270 -0.025 0.042 0.430 11 L N -1.214 119.993 121.223 -0.026 0.000 2.042 11 L HA -0.322 4.003 4.340 -0.025 0.000 0.210 11 L C 2.326 179.187 176.870 -0.016 0.000 1.076 11 L CA 3.067 57.894 54.840 -0.022 0.000 0.749 11 L CB -0.600 41.449 42.059 -0.017 0.000 0.893 11 L HN -0.279 7.935 8.230 -0.026 0.000 0.432 12 Q N -3.194 116.598 119.800 -0.013 0.000 2.197 12 Q HA -0.379 3.957 4.340 -0.006 0.000 0.211 12 Q C 1.343 177.337 176.000 -0.010 0.000 0.993 12 Q CA 2.891 58.688 55.803 -0.009 0.000 0.883 12 Q CB -0.210 28.523 28.738 -0.008 0.000 0.916 12 Q HN -0.130 8.066 8.270 -0.013 0.066 0.418 13 S N -4.111 111.581 115.700 -0.013 0.000 2.395 13 S HA -0.098 4.366 4.470 -0.010 0.000 0.225 13 S C 0.214 174.806 174.600 -0.013 0.000 1.027 13 S CA 1.566 59.758 58.200 -0.013 0.000 0.965 13 S CB 0.426 63.617 63.200 -0.015 0.000 0.812 13 S HN -0.473 7.693 8.310 -0.016 0.134 0.482 14 Q N -0.161 119.629 119.800 -0.016 0.000 2.593 14 Q HA -0.195 4.136 4.340 -0.016 0.000 0.285 14 Q C -0.250 175.743 176.000 -0.012 0.000 1.185 14 Q CA 0.832 56.626 55.803 -0.015 0.000 1.012 14 Q CB 0.420 29.147 28.738 -0.018 0.000 1.322 14 Q HN -0.778 7.384 8.270 -0.018 0.098 0.500 15 K N 0.360 120.753 120.400 -0.011 0.000 2.201 15 K HA -0.074 4.242 4.320 -0.007 0.000 0.278 15 K C 0.433 177.028 176.600 -0.008 0.000 1.027 15 K CA -0.143 56.139 56.287 -0.008 0.000 0.909 15 K CB 0.515 33.011 32.500 -0.008 0.000 1.062 15 K HN -0.008 8.235 8.250 -0.012 0.000 0.465 16 G N 2.529 111.325 108.800 -0.006 0.000 2.358 16 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.224 16 G HA3 -0.264 3.942 3.960 -0.007 -0.251 0.224 16 G C -0.269 174.627 174.900 -0.006 0.000 1.073 16 G CA 0.102 45.199 45.100 -0.005 0.000 0.635 16 G HN 0.339 8.626 8.290 -0.005 0.000 0.509 17 V N 3.125 123.034 119.914 -0.009 0.000 2.479 17 V HA -0.298 3.934 4.120 -0.014 -0.120 0.284 17 V C -0.739 175.353 176.094 -0.003 0.000 0.981 17 V CA 0.245 62.540 62.300 -0.010 0.000 1.139 17 V CB -0.534 31.282 31.823 -0.012 0.000 0.947 17 V HN -0.221 7.870 8.190 -0.010 0.093 0.468 18 Q N 8.753 128.554 119.800 0.002 0.000 2.339 18 Q HA 0.067 4.412 4.340 0.008 0.000 0.205 18 Q C 0.190 176.200 176.000 0.016 0.000 0.925 18 Q CA 0.587 56.397 55.803 0.011 0.000 0.898 18 Q CB 1.844 30.593 28.738 0.017 0.000 1.013 18 Q HN 0.320 8.590 8.270 0.000 0.000 0.504 19 G N -5.265 103.545 108.800 0.017 0.000 2.608 19 G HA2 0.455 4.459 3.960 0.022 0.000 0.291 19 G HA3 0.455 4.485 3.960 0.041 -0.045 0.291 19 G C -3.051 171.861 174.900 0.020 0.000 1.425 19 G CA -0.061 45.055 45.100 0.026 0.000 0.787 19 G HN -0.847 7.448 8.290 0.010 0.000 0.484 20 I N -1.713 118.875 120.570 0.030 0.000 3.006 20 I HA 0.570 4.853 4.170 0.012 -0.106 0.306 20 I C -1.907 174.241 176.117 0.052 0.000 1.250 20 I CA -1.265 60.051 61.300 0.027 0.000 0.996 20 I CB 5.295 43.306 38.000 0.019 0.000 1.261 20 I HN -0.292 7.939 8.210 0.035 0.000 0.442 21 I N 1.275 121.884 120.570 0.064 0.000 2.608 21 I HA 0.266 4.484 4.170 0.080 0.000 0.295 21 I C -1.983 174.190 176.117 0.094 0.000 1.049 21 I CA -0.986 60.368 61.300 0.091 0.000 1.063 21 I CB 3.686 41.768 38.000 0.137 0.000 1.248 21 I HN -0.062 8.149 8.210 0.052 0.031 0.424 22 V N 5.740 125.702 119.914 0.081 0.000 2.357 22 V HA 0.648 5.027 4.120 0.102 -0.199 0.281 22 V C -1.064 175.082 176.094 0.086 0.000 1.015 22 V CA -1.121 61.225 62.300 0.077 0.000 0.827 22 V CB 0.937 32.776 31.823 0.026 0.000 1.018 22 V HN -0.011 8.221 8.190 0.070 0.000 0.432 23 V N 6.685 126.671 119.914 0.121 0.000 3.211 23 V HA 0.505 4.843 4.120 0.070 -0.175 0.319 23 V C -2.295 173.783 176.094 -0.028 0.000 1.096 23 V CA -3.357 58.997 62.300 0.091 0.000 1.029 23 V CB 3.041 34.974 31.823 0.185 0.000 1.137 23 V HN 0.302 8.595 8.190 0.171 0.000 0.453 24 N N -0.645 118.003 118.700 -0.087 0.000 3.040 24 N HA 0.295 4.771 4.740 -0.440 0.000 0.339 24 N C 0.447 175.710 175.510 -0.411 0.000 1.387 24 N CA -0.932 51.926 53.050 -0.320 0.000 0.745 24 N CB 2.152 40.563 38.487 -0.127 0.000 1.237 24 N HN -0.250 8.111 8.380 -0.033 0.000 0.565 25 T N -2.944 111.408 114.554 -0.337 0.000 2.939 25 T HA -0.089 4.444 4.350 0.304 0.000 0.254 25 T C 0.883 175.648 174.700 0.108 0.000 1.041 25 T CA 2.850 64.952 62.100 0.003 0.000 1.142 25 T CB 0.159 68.964 68.868 -0.104 0.000 0.874 25 T HN 0.016 7.998 8.240 -0.429 0.000 0.452 26 E N 1.850 122.049 120.200 -0.002 0.000 2.233 26 E HA -0.245 4.123 4.350 0.031 0.000 0.199 26 E C 0.443 177.037 176.600 -0.011 0.000 1.004 26 E CA 1.468 57.874 56.400 0.009 0.000 0.819 26 E CB -0.326 29.361 29.700 -0.021 0.000 0.738 26 E HN -0.289 8.031 8.360 -0.067 0.000 0.478 27 G N -3.644 105.093 108.800 -0.105 0.000 2.163 27 G HA2 -0.234 2.947 3.960 -1.297 0.000 0.213 27 G HA3 -0.234 3.418 3.960 -0.513 0.000 0.213 27 G C -0.901 173.791 174.900 -0.347 0.000 0.991 27 G CA -0.361 44.385 45.100 -0.590 0.000 0.653 27 G HN 0.108 8.328 8.290 -0.043 0.045 0.518 28 I N -0.598 119.886 120.570 -0.143 0.000 2.359 28 I HA 0.334 4.463 4.170 -0.070 0.000 0.294 28 I C -2.004 174.096 176.117 -0.027 0.000 0.987 28 I CA -4.798 56.461 61.300 -0.069 0.000 1.225 28 I CB -0.259 37.719 38.000 -0.036 0.000 1.366 28 I HN -0.551 7.546 8.210 -0.104 0.051 0.466 29 P HA 0.099 4.553 4.420 0.057 0.000 0.275 29 P C -1.054 176.265 177.300 0.032 0.000 1.276 29 P CA -0.553 62.570 63.100 0.038 0.000 0.782 29 P CB -0.273 31.459 31.700 0.053 0.000 0.851 30 I N 3.104 123.698 120.570 0.039 0.000 2.162 30 I HA -0.144 4.041 4.170 0.025 0.000 0.238 30 I C 0.835 176.966 176.117 0.023 0.000 1.076 30 I CA 1.294 62.613 61.300 0.031 0.000 1.353 30 I CB -0.231 37.796 38.000 0.045 0.000 1.063 30 I HN -0.119 8.121 8.210 0.050 0.000 0.408 31 K N -0.885 119.529 120.400 0.024 0.000 2.166 31 K HA 0.343 4.671 4.320 0.013 0.000 0.245 31 K C -1.382 175.237 176.600 0.032 0.000 0.967 31 K CA -2.434 53.863 56.287 0.018 0.000 0.863 31 K CB 1.592 34.094 32.500 0.004 0.000 1.107 31 K HN -0.196 8.072 8.250 0.029 0.000 0.436 32 S N 1.357 117.075 115.700 0.030 0.000 2.721 32 S HA 0.319 4.823 4.470 0.057 0.000 0.264 32 S C -0.021 174.601 174.600 0.036 0.000 1.161 32 S CA -0.394 57.832 58.200 0.042 0.000 1.113 32 S CB 1.686 64.910 63.200 0.039 0.000 1.079 32 S HN 0.312 8.635 8.310 0.021 0.000 0.479 33 T N 9.413 123.990 114.554 0.038 0.000 3.607 33 T HA 0.200 4.564 4.350 0.022 0.000 0.225 33 T C -1.359 173.364 174.700 0.038 0.000 0.904 33 T CA 0.750 62.868 62.100 0.030 0.000 0.962 33 T CB -1.917 66.965 68.868 0.024 0.000 1.221 33 T HN 0.632 8.899 8.240 0.045 0.000 0.641 34 M N -0.267 119.358 119.600 0.042 0.000 3.223 34 M HA 0.211 4.718 4.480 0.044 0.000 0.282 34 M C -0.667 175.653 176.300 0.034 0.000 1.346 34 M CA -0.899 54.430 55.300 0.048 0.000 0.789 34 M CB 3.443 36.091 32.600 0.080 0.000 1.724 34 M HN -0.564 7.666 8.290 0.039 0.083 0.447 35 D N -0.093 120.326 120.400 0.032 0.000 2.349 35 D HA -0.296 4.353 4.640 0.015 0.000 0.215 35 D C -0.432 175.876 176.300 0.013 0.000 1.075 35 D CA 2.471 56.481 54.000 0.018 0.000 0.934 35 D CB 0.204 41.011 40.800 0.012 0.000 1.234 35 D HN 0.567 8.961 8.370 0.040 0.000 0.492 36 N N -2.152 116.553 118.700 0.008 0.000 2.340 36 N HA 0.038 4.783 4.740 0.009 0.000 0.287 36 N C -1.599 173.910 175.510 -0.002 0.000 0.834 36 N CA 0.978 54.031 53.050 0.004 0.000 0.906 36 N CB -0.045 38.442 38.487 -0.001 0.000 1.857 36 N HN 0.017 8.399 8.380 0.004 0.000 1.030 37 P HA 0.248 4.653 4.420 -0.025 0.000 0.238 37 P C 0.731 177.993 177.300 -0.063 0.000 1.183 37 P CA 0.983 64.062 63.100 -0.035 0.000 0.813 37 P CB 0.613 32.287 31.700 -0.044 0.000 0.944 38 T N 1.477 115.997 114.554 -0.057 0.000 2.721 38 T HA -0.441 3.752 4.350 -0.262 0.000 0.268 38 T C 1.444 176.120 174.700 -0.040 0.000 1.038 38 T CA 5.805 67.843 62.100 -0.103 0.000 1.145 38 T CB -0.282 68.606 68.868 0.033 0.000 0.858 38 T HN 0.180 8.665 8.240 -0.030 -0.263 0.459 39 T N 1.896 116.482 114.554 0.052 0.000 2.821 39 T HA -0.222 4.249 4.350 0.203 0.000 0.267 39 T C 1.979 176.715 174.700 0.060 0.000 1.046 39 T CA 4.991 67.155 62.100 0.107 0.000 1.139 39 T CB -0.276 68.639 68.868 0.078 0.000 0.871 39 T HN 0.079 8.332 8.240 0.038 0.010 0.454 40 T N 4.134 118.690 114.554 0.003 0.000 2.746 40 T HA -0.389 3.968 4.350 0.011 0.000 0.267 40 T C 1.963 176.643 174.700 -0.033 0.000 1.039 40 T CA 4.573 66.668 62.100 -0.009 0.000 1.142 40 T CB -0.163 68.692 68.868 -0.023 0.000 0.866 40 T HN -0.438 7.697 8.240 -0.008 0.100 0.444 41 Q N 0.798 120.524 119.800 -0.122 0.000 2.016 41 Q HA -0.235 4.039 4.340 -0.109 0.000 0.200 41 Q C 2.713 178.648 176.000 -0.107 0.000 0.978 41 Q CA 2.615 58.304 55.803 -0.189 0.000 0.833 41 Q CB -0.410 28.088 28.738 -0.400 0.000 0.895 41 Q HN -0.159 8.017 8.270 -0.157 0.000 0.427 42 Y N -2.198 118.121 120.300 0.031 0.000 2.497 42 Y HA -0.260 4.309 4.550 0.031 0.000 0.292 42 Y C 1.907 177.854 175.900 0.079 0.000 1.137 42 Y CA 1.305 59.430 58.100 0.042 0.000 1.285 42 Y CB -1.122 37.359 38.460 0.035 0.000 0.991 42 Y HN -0.273 7.814 8.280 -0.321 0.000 0.556 43 A N -3.620 119.319 122.820 0.199 0.000 2.016 43 A HA -0.199 4.239 4.320 0.197 0.000 0.217 43 A C 0.300 177.965 177.584 0.135 0.000 1.162 43 A CA 2.047 54.175 52.037 0.152 0.000 0.662 43 A CB -0.452 18.596 19.000 0.079 0.000 0.812 43 A HN -0.399 7.682 8.150 0.137 0.151 0.450 44 S N -4.834 110.935 115.700 0.115 0.000 2.535 44 S HA 0.031 4.575 4.470 0.124 0.000 0.214 44 S C -0.153 174.538 174.600 0.152 0.000 0.980 44 S CA 0.997 59.266 58.200 0.116 0.000 0.907 44 S CB 1.047 64.282 63.200 0.059 0.000 0.790 44 S HN -0.569 7.659 8.310 0.092 0.137 0.510 45 L N 0.794 122.121 121.223 0.172 0.000 2.919 45 L HA 0.176 4.606 4.340 0.149 0.000 0.169 45 L C 1.300 178.296 176.870 0.209 0.000 1.228 45 L CA 1.120 56.063 54.840 0.171 0.000 0.862 45 L CB -0.381 41.766 42.059 0.147 0.000 1.313 45 L HN -0.574 7.604 8.230 0.183 0.162 0.526 46 M N -0.761 118.969 119.600 0.216 0.000 2.252 46 M HA -0.490 4.053 4.480 0.105 0.000 0.257 46 M C 1.922 178.349 176.300 0.212 0.000 1.077 46 M CA 3.940 59.343 55.300 0.171 0.000 1.066 46 M CB -0.249 32.429 32.600 0.130 0.000 1.380 46 M HN 0.022 8.470 8.290 0.262 0.000 0.412 47 H N -0.631 118.507 119.070 0.114 0.000 2.293 47 H HA -0.381 4.170 4.556 -0.007 0.000 0.300 47 H C 1.778 177.100 175.328 -0.010 0.000 1.082 47 H CA 4.040 60.114 56.048 0.043 0.000 1.308 47 H CB 0.599 30.416 29.762 0.092 0.000 1.375 47 H HN -0.436 7.994 8.280 0.327 0.046 0.495 48 S N -0.534 115.113 115.700 -0.088 0.000 2.406 48 S HA -0.302 3.954 4.470 -0.357 0.000 0.228 48 S C 1.913 176.465 174.600 -0.081 0.000 1.020 48 S CA 2.453 60.554 58.200 -0.165 0.000 0.965 48 S CB 0.028 63.218 63.200 -0.017 0.000 0.798 48 S HN -0.330 8.052 8.310 0.120 0.000 0.488 49 F N 4.344 124.234 119.950 -0.101 0.000 2.031 49 F HA -0.380 4.107 4.527 -0.067 0.000 0.295 49 F C 1.251 176.979 175.800 -0.119 0.000 1.133 49 F CA 3.918 61.871 58.000 -0.079 0.000 1.188 49 F CB 0.426 39.407 39.000 -0.031 0.000 0.974 49 F HN -0.299 8.140 8.300 0.232 0.000 0.473 50 I N -2.290 118.395 120.570 0.193 0.000 2.399 50 I HA -0.497 3.708 4.170 0.058 0.000 0.254 50 I C 1.511 177.487 176.117 -0.235 0.000 1.146 50 I CA 3.880 65.175 61.300 -0.009 0.000 1.412 50 I CB -0.402 37.583 38.000 -0.025 0.000 1.076 50 I HN -0.359 8.067 8.210 0.359 0.000 0.432 51 L N -1.290 119.754 121.223 -0.299 0.000 2.056 51 L HA -0.314 3.829 4.340 -0.329 0.000 0.207 51 L C 2.001 178.714 176.870 -0.262 0.000 1.078 51 L CA 3.216 57.864 54.840 -0.319 0.000 0.749 51 L CB -1.387 40.452 42.059 -0.366 0.000 0.901 51 L HN -0.585 7.346 8.230 -0.272 0.136 0.433 52 K N -3.261 116.964 120.400 -0.291 0.000 2.360 52 K HA -0.406 3.787 4.320 -0.212 0.000 0.201 52 K C 1.256 177.690 176.600 -0.276 0.000 1.046 52 K CA 2.737 58.856 56.287 -0.279 0.000 0.940 52 K CB -0.419 31.869 32.500 -0.354 0.000 0.748 52 K HN -0.328 7.647 8.250 -0.309 0.089 0.465 53 A N -1.131 121.512 122.820 -0.296 0.000 1.884 53 A HA -0.001 4.194 4.320 -0.209 0.000 0.212 53 A C 2.023 179.514 177.584 -0.155 0.000 1.265 53 A CA 2.117 54.021 52.037 -0.221 0.000 0.626 53 A CB -0.361 18.511 19.000 -0.213 0.000 0.943 53 A HN -0.662 7.110 8.150 -0.325 0.183 0.466 54 R N -1.160 119.247 120.500 -0.156 0.000 2.204 54 R HA -0.396 3.879 4.340 -0.108 0.000 0.253 54 R C 2.556 178.791 176.300 -0.108 0.000 1.172 54 R CA 3.268 59.293 56.100 -0.126 0.000 0.994 54 R CB -0.149 30.063 30.300 -0.147 0.000 0.874 54 R HN -0.144 8.018 8.270 -0.180 0.000 0.462 55 S N -2.980 112.648 115.700 -0.120 0.000 2.371 55 S HA -0.075 4.346 4.470 -0.082 0.000 0.219 55 S C 1.196 175.744 174.600 -0.086 0.000 1.040 55 S CA 3.006 61.148 58.200 -0.097 0.000 0.958 55 S CB -0.059 63.078 63.200 -0.105 0.000 0.860 55 S HN -0.595 7.586 8.310 -0.146 0.042 0.487 56 T N 5.534 120.028 114.554 -0.100 0.000 2.624 56 T HA -0.412 3.893 4.350 -0.075 0.000 0.268 56 T C 1.815 176.475 174.700 -0.066 0.000 1.041 56 T CA 4.687 66.737 62.100 -0.084 0.000 1.159 56 T CB -0.112 68.695 68.868 -0.102 0.000 0.863 56 T HN -0.830 7.336 8.240 -0.123 0.000 0.434 57 V N 0.861 120.734 119.914 -0.068 0.000 2.311 57 V HA -0.493 3.601 4.120 -0.044 0.000 0.256 57 V C 1.419 177.487 176.094 -0.043 0.000 1.077 57 V CA 3.955 66.224 62.300 -0.052 0.000 1.067 57 V CB -0.178 31.611 31.823 -0.056 0.000 0.659 57 V HN -0.116 8.024 8.190 -0.083 0.000 0.451 58 R N -1.804 118.668 120.500 -0.047 0.000 2.066 58 R HA -0.282 4.168 4.340 -0.033 -0.130 0.232 58 R C 1.251 177.531 176.300 -0.034 0.000 1.131 58 R CA 2.769 58.847 56.100 -0.038 0.000 0.955 58 R CB -0.602 29.674 30.300 -0.041 0.000 0.851 58 R HN -0.460 7.671 8.270 -0.055 0.106 0.432 59 D N -1.551 118.826 120.400 -0.039 0.000 2.126 59 D HA -0.199 4.423 4.640 -0.031 0.000 0.190 59 D C 1.857 178.140 176.300 -0.028 0.000 1.001 59 D CA 2.650 56.630 54.000 -0.034 0.000 0.841 59 D CB -0.075 40.702 40.800 -0.040 0.000 0.949 59 D HN -0.588 7.685 8.370 -0.046 0.069 0.446 60 I N -3.329 117.224 120.570 -0.029 0.000 2.761 60 I HA -0.252 3.905 4.170 -0.021 0.000 0.261 60 I C 0.120 176.226 176.117 -0.019 0.000 1.198 60 I CA 1.765 63.051 61.300 -0.023 0.000 1.482 60 I CB 0.875 38.861 38.000 -0.024 0.000 1.100 60 I HN -0.544 7.645 8.210 -0.035 0.000 0.445 61 D N -3.970 116.417 120.400 -0.021 0.000 2.192 61 D HA 0.214 4.845 4.640 -0.015 0.000 0.200 61 D C -1.976 174.312 176.300 -0.020 0.000 1.281 61 D CA -0.600 53.390 54.000 -0.017 0.000 0.895 61 D CB 1.764 42.556 40.800 -0.014 0.000 1.643 61 D HN -0.457 7.746 8.370 -0.026 0.152 0.510 62 P HA -0.082 4.323 4.420 -0.025 0.000 0.234 62 P C -0.108 177.182 177.300 -0.017 0.000 1.167 62 P CA 1.116 64.203 63.100 -0.020 0.000 0.763 62 P CB 0.623 32.312 31.700 -0.018 0.000 0.835 63 Q N -3.268 116.524 119.800 -0.013 0.000 2.302 63 Q HA -0.016 4.319 4.340 -0.009 0.000 0.202 63 Q C 0.264 176.258 176.000 -0.010 0.000 0.936 63 Q CA 1.520 57.317 55.803 -0.010 0.000 0.886 63 Q CB -0.057 28.677 28.738 -0.006 0.000 0.986 63 Q HN 0.156 8.343 8.270 -0.013 0.076 0.487 64 N N 0.529 119.222 118.700 -0.012 0.000 3.250 64 N HA 0.076 4.813 4.740 -0.006 0.000 0.307 64 N C -1.289 174.208 175.510 -0.021 0.000 1.355 64 N CA -0.663 52.380 53.050 -0.011 0.000 1.192 64 N CB -0.777 37.705 38.487 -0.007 0.000 1.478 64 N HN -0.678 7.594 8.380 -0.013 0.101 0.543 65 D N 0.594 120.979 120.400 -0.026 0.000 2.405 65 D HA -0.274 4.341 4.640 -0.043 0.000 0.232 65 D C -0.326 175.940 176.300 -0.057 0.000 1.240 65 D CA 1.656 55.631 54.000 -0.041 0.000 0.881 65 D CB 0.914 41.690 40.800 -0.040 0.000 1.222 65 D HN -0.699 7.594 8.370 -0.020 0.065 0.482 66 L N 0.132 121.308 121.223 -0.078 0.000 2.469 66 L HA 0.019 4.313 4.340 -0.077 0.000 0.253 66 L C 0.713 177.464 176.870 -0.199 0.000 1.143 66 L CA 0.343 55.120 54.840 -0.105 0.000 0.804 66 L CB 1.239 43.238 42.059 -0.099 0.000 1.214 66 L HN 0.329 8.513 8.230 -0.075 0.000 0.476 67 T N -5.176 109.187 114.554 -0.317 0.000 3.421 67 T HA 0.041 3.949 4.350 -0.736 0.000 0.277 67 T C -1.211 172.649 174.700 -1.399 0.000 0.867 67 T CA -0.288 61.296 62.100 -0.859 0.000 0.957 67 T CB 1.167 69.594 68.868 -0.736 0.000 1.225 67 T HN -0.142 7.974 8.240 -0.207 0.000 0.544 68 F N -1.488 118.489 119.950 0.046 0.000 2.668 68 F HA 0.357 4.924 4.527 0.066 0.000 0.309 68 F C -1.919 173.907 175.800 0.044 0.000 1.117 68 F CA -0.983 57.048 58.000 0.051 0.000 0.951 68 F CB 3.773 42.798 39.000 0.042 0.000 1.323 68 F HN -0.727 7.505 8.300 -0.112 0.000 0.451 69 L N -0.330 121.033 121.223 0.233 0.000 2.277 69 L HA 0.332 4.753 4.340 0.134 0.000 0.254 69 L C -1.665 175.278 176.870 0.122 0.000 1.044 69 L CA -0.440 54.491 54.840 0.151 0.000 0.842 69 L CB 3.897 46.041 42.059 0.142 0.000 1.422 69 L HN 0.056 8.332 8.230 0.263 0.112 0.422 70 R N -1.402 119.153 120.500 0.092 0.000 2.792 70 R HA 0.276 4.637 4.340 0.034 0.000 0.285 70 R C -1.456 174.868 176.300 0.040 0.000 1.207 70 R CA 0.245 56.376 56.100 0.052 0.000 1.091 70 R CB 1.621 31.949 30.300 0.047 0.000 1.263 70 R HN 0.140 8.472 8.270 0.103 0.000 0.403 71 I N 5.454 126.028 120.570 0.007 0.000 2.465 71 I HA 0.215 4.400 4.170 0.026 0.000 0.291 71 I C -1.265 174.834 176.117 -0.030 0.000 1.014 71 I CA -0.848 60.450 61.300 -0.003 0.000 1.093 71 I CB 3.240 41.218 38.000 -0.037 0.000 1.267 71 I HN 0.314 8.514 8.210 -0.017 0.000 0.431 72 R N 6.478 126.970 120.500 -0.014 0.000 2.474 72 R HA 0.143 4.466 4.340 -0.028 0.000 0.295 72 R C -1.185 175.103 176.300 -0.019 0.000 0.980 72 R CA -0.469 55.620 56.100 -0.019 0.000 0.934 72 R CB 2.066 32.362 30.300 -0.007 0.000 1.101 72 R HN 0.442 8.713 8.270 0.002 0.000 0.469 73 S N 4.300 119.986 115.700 -0.023 0.000 2.998 73 S HA 0.407 4.870 4.470 -0.011 0.000 0.323 73 S C -0.856 173.739 174.600 -0.010 0.000 1.141 73 S CA -1.059 57.131 58.200 -0.017 0.000 0.873 73 S CB 2.337 65.520 63.200 -0.029 0.000 1.315 73 S HN 0.265 8.559 8.310 -0.026 0.000 0.637 74 K N 0.052 120.449 120.400 -0.005 0.000 2.054 74 K HA -0.065 4.254 4.320 -0.001 0.000 0.207 74 K C 2.025 178.625 176.600 -0.000 0.000 1.031 74 K CA 1.218 57.504 56.287 -0.001 0.000 0.952 74 K CB 0.232 32.733 32.500 0.002 0.000 0.775 74 K HN 0.217 8.464 8.250 -0.005 0.000 0.447 75 K N -1.561 118.841 120.400 0.002 0.000 2.173 75 K HA -0.240 4.084 4.320 0.007 0.000 0.207 75 K C 0.215 176.817 176.600 0.004 0.000 1.046 75 K CA 1.820 58.111 56.287 0.007 0.000 0.929 75 K CB -0.044 32.464 32.500 0.013 0.000 0.720 75 K HN 0.415 8.667 8.250 0.003 0.000 0.453 76 N N -7.401 111.297 118.700 -0.004 0.000 3.485 76 N HA -0.053 4.683 4.740 -0.007 0.000 0.364 76 N C -2.513 172.983 175.510 -0.024 0.000 1.437 76 N CA -0.385 52.659 53.050 -0.010 0.000 0.853 76 N CB 0.729 39.214 38.487 -0.005 0.000 2.213 76 N HN -0.836 7.513 8.380 -0.007 0.027 0.471 77 E N -2.878 117.301 120.200 -0.035 0.000 2.433 77 E HA 0.538 4.858 4.350 -0.050 0.000 0.273 77 E C -2.157 174.396 176.600 -0.079 0.000 0.950 77 E CA -1.761 54.609 56.400 -0.049 0.000 0.796 77 E CB 4.465 34.145 29.700 -0.033 0.000 1.330 77 E HN 0.190 8.531 8.360 -0.033 0.000 0.455 78 I N 0.789 121.302 120.570 -0.094 0.000 2.534 78 I HA 0.653 5.101 4.170 -0.139 -0.362 0.286 78 I C -2.810 173.253 176.117 -0.089 0.000 1.094 78 I CA -1.489 59.730 61.300 -0.134 0.000 1.055 78 I CB 3.247 41.115 38.000 -0.219 0.000 1.225 78 I HN 0.402 8.565 8.210 -0.078 0.000 0.435 79 M N 8.427 127.989 119.600 -0.063 0.000 2.342 79 M HA 0.135 4.612 4.480 -0.004 0.000 0.332 79 M C -1.861 174.440 176.300 0.003 0.000 1.166 79 M CA 0.106 55.395 55.300 -0.018 0.000 1.086 79 M CB 2.486 35.078 32.600 -0.014 0.000 1.541 79 M HN 0.096 8.385 8.290 -0.072 -0.043 0.462 80 V N -5.168 114.781 119.914 0.058 0.000 3.206 80 V HA 0.504 4.808 4.120 0.090 -0.130 0.305 80 V C -1.745 174.468 176.094 0.197 0.000 1.257 80 V CA -2.336 60.028 62.300 0.106 0.000 1.057 80 V CB 4.128 36.010 31.823 0.099 0.000 1.075 80 V HN -0.260 7.974 8.190 0.073 0.000 0.443 81 A N -1.600 121.368 122.820 0.247 0.000 2.411 81 A HA 0.316 4.879 4.320 0.406 0.000 0.303 81 A C -3.086 174.693 177.584 0.325 0.000 1.038 81 A CA -0.526 51.742 52.037 0.385 0.000 1.011 81 A CB 1.556 20.852 19.000 0.494 0.000 1.505 81 A HN -0.001 8.283 8.150 0.223 0.000 0.380 82 P HA 0.360 5.258 4.420 0.629 -0.101 0.286 82 P C -1.607 175.840 177.300 0.246 0.000 1.321 82 P CA -0.761 62.580 63.100 0.403 0.000 0.790 82 P CB -0.165 31.730 31.700 0.325 0.000 0.897 83 D N 4.362 124.915 120.400 0.255 0.000 2.249 83 D HA -0.157 4.576 4.640 0.155 0.000 0.269 83 D C 1.371 177.765 176.300 0.157 0.000 1.220 83 D CA -0.573 53.538 54.000 0.185 0.000 1.016 83 D CB 1.508 42.427 40.800 0.200 0.000 1.133 83 D HN -0.052 8.399 8.370 0.275 0.084 0.533 84 K N -2.501 117.994 120.400 0.159 0.000 2.009 84 K HA -0.272 4.093 4.320 0.074 0.000 0.210 84 K C 0.274 176.903 176.600 0.049 0.000 1.049 84 K CA 2.785 59.137 56.287 0.109 0.000 0.929 84 K CB 0.150 32.728 32.500 0.131 0.000 0.714 84 K HN 0.119 8.476 8.250 0.179 0.000 0.440 85 D N -6.099 114.273 120.400 -0.047 0.000 2.520 85 D HA 0.087 4.585 4.640 -0.235 0.000 0.223 85 D C -1.500 174.140 176.300 -1.101 0.000 1.186 85 D CA 0.172 53.872 54.000 -0.500 0.000 0.821 85 D CB 1.759 42.144 40.800 -0.691 0.000 1.072 85 D HN 0.064 8.573 8.370 0.232 0.000 0.518 86 Y N -4.738 115.221 120.300 -0.568 0.000 2.686 86 Y HA 0.061 3.823 4.550 -1.420 -0.064 0.330 86 Y C -1.512 173.776 175.900 -1.020 0.000 1.082 86 Y CA -1.277 56.223 58.100 -1.000 0.000 1.158 86 Y CB 2.788 41.009 38.460 -0.397 0.000 1.333 86 Y HN -0.873 7.446 8.280 0.065 0.000 0.519 87 F N -6.726 113.368 119.950 0.240 0.000 2.631 87 F HA 0.387 5.157 4.527 0.161 -0.146 0.308 87 F C -1.437 174.453 175.800 0.150 0.000 1.097 87 F CA -1.385 56.718 58.000 0.172 0.000 0.952 87 F CB 3.414 42.508 39.000 0.156 0.000 1.307 87 F HN 0.123 8.221 8.300 -0.336 0.000 0.450 88 L N -2.149 119.254 121.223 0.299 0.000 2.298 88 L HA 1.153 5.818 4.340 0.156 -0.231 0.268 88 L C -0.283 176.674 176.870 0.145 0.000 1.010 88 L CA -1.921 53.028 54.840 0.182 0.000 0.812 88 L CB 3.382 45.528 42.059 0.146 0.000 1.331 88 L HN 0.009 8.316 8.230 0.324 0.117 0.450 89 I N -2.410 118.208 120.570 0.080 0.000 2.802 89 I HA 0.441 4.705 4.170 -0.011 -0.100 0.298 89 I C -1.545 174.554 176.117 -0.030 0.000 1.176 89 I CA -2.148 59.153 61.300 0.002 0.000 1.025 89 I CB 4.072 42.066 38.000 -0.010 0.000 1.243 89 I HN -0.013 8.242 8.210 0.075 0.000 0.424 90 V N 4.241 124.105 119.914 -0.083 0.000 2.516 90 V HA 0.242 4.516 4.120 -0.039 -0.178 0.271 90 V C -1.070 174.963 176.094 -0.102 0.000 0.992 90 V CA -0.510 61.751 62.300 -0.064 0.000 0.857 90 V CB 2.224 34.026 31.823 -0.035 0.000 1.047 90 V HN 0.165 8.280 8.190 -0.125 0.000 0.455 91 I N 8.526 129.035 120.570 -0.101 0.000 2.293 91 I HA 0.200 4.411 4.170 -0.144 -0.128 0.299 91 I C -1.334 174.760 176.117 -0.038 0.000 1.153 91 I CA -1.732 59.512 61.300 -0.093 0.000 1.302 91 I CB -1.157 36.820 38.000 -0.038 0.000 1.460 91 I HN -0.042 8.125 8.210 -0.072 0.000 0.552 92 Q N 6.778 126.553 119.800 -0.041 0.000 2.306 92 Q HA 0.382 4.945 4.340 -0.014 -0.232 0.265 92 Q C -1.258 174.732 176.000 -0.017 0.000 1.022 92 Q CA -2.051 53.738 55.803 -0.022 0.000 0.853 92 Q CB 2.783 31.506 28.738 -0.024 0.000 1.327 92 Q HN -0.313 7.922 8.270 -0.058 0.000 0.449 93 N N 1.348 120.043 118.700 -0.009 0.000 2.430 93 N HA 0.358 5.094 4.740 -0.007 0.000 0.292 93 N C -1.858 173.648 175.510 -0.006 0.000 1.051 93 N CA -1.988 51.058 53.050 -0.006 0.000 0.917 93 N CB 0.387 38.875 38.487 0.000 0.000 1.164 93 N HN -0.145 8.074 8.380 -0.006 0.157 0.484 94 P HA 0.143 4.651 4.420 -0.007 -0.092 0.276 94 P C -0.744 176.554 177.300 -0.003 0.000 1.252 94 P CA -0.319 62.778 63.100 -0.006 0.000 0.802 94 P CB 0.411 32.108 31.700 -0.006 0.000 1.035 95 T N -2.864 111.688 114.554 -0.003 0.000 2.898 95 T HA -0.369 3.979 4.350 -0.002 0.000 0.464 95 T C -0.673 174.026 174.700 -0.002 0.000 0.778 95 T CA 1.263 63.362 62.100 -0.002 0.000 2.398 95 T CB -1.324 67.543 68.868 -0.001 0.000 1.647 95 T HN 0.120 8.358 8.240 -0.004 0.000 0.549 96 E N 0.000 120.199 120.200 -0.002 0.000 2.725 96 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 96 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 96 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 96 E HN 0.000 8.358 8.360 -0.003 0.000 0.440