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 1xs8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSRTIFCTYL QRDAEGQDFQ LYPGELGKRI YNEISKDAWA QWQHKQTMLI DATA SEQUENCE NEKKLNMMNA EHRKLLEQEM VSFLFEGKDV HIEGYTPEDK K 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 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.013 0.000 1.302 2 S N 4.465 120.151 115.700 -0.023 0.000 2.416 2 S HA 0.151 4.601 4.470 -0.034 0.000 0.302 2 S C -0.308 174.268 174.600 -0.041 0.000 1.120 2 S CA -0.135 58.046 58.200 -0.032 0.000 1.067 2 S CB 0.391 63.573 63.200 -0.030 0.000 1.057 2 S HN 0.127 8.425 8.310 -0.020 0.000 0.518 3 R N 6.455 126.928 120.500 -0.046 0.000 2.267 3 R HA 0.079 4.389 4.340 -0.050 0.000 0.319 3 R C -0.813 175.438 176.300 -0.082 0.000 1.067 3 R CA -1.063 55.004 56.100 -0.054 0.000 0.936 3 R CB 0.588 30.863 30.300 -0.042 0.000 1.006 3 R HN 0.059 8.302 8.270 -0.044 0.000 0.452 4 T N 5.669 120.158 114.554 -0.110 0.000 2.794 4 T HA 0.672 5.125 4.350 -0.163 -0.201 0.296 4 T C -0.165 174.375 174.700 -0.266 0.000 0.949 4 T CA -0.992 60.998 62.100 -0.183 0.000 1.101 4 T CB 0.173 68.921 68.868 -0.199 0.000 0.905 4 T HN 0.123 8.307 8.240 -0.094 0.000 0.516 5 I N -0.641 119.746 120.570 -0.306 0.000 3.322 5 I HA 0.484 4.409 4.170 -0.409 0.000 0.313 5 I C -2.060 173.762 176.117 -0.491 0.000 1.129 5 I CA -2.302 58.793 61.300 -0.341 0.000 0.963 5 I CB 3.653 41.594 38.000 -0.098 0.000 1.273 5 I HN 0.773 8.730 8.210 -0.241 0.109 0.473 6 F N -0.552 119.412 119.950 0.022 0.000 2.325 6 F HA 0.611 5.352 4.527 0.013 -0.206 0.369 6 F C 0.130 175.943 175.800 0.021 0.000 1.095 6 F CA -1.580 56.428 58.000 0.014 0.000 1.082 6 F CB 0.391 39.392 39.000 0.001 0.000 1.289 6 F HN 0.341 8.658 8.300 0.029 0.000 0.462 7 C N 5.486 124.885 119.300 0.165 0.000 2.593 7 C HA 0.297 4.960 4.460 0.132 -0.124 0.409 7 C C 1.412 176.470 174.990 0.113 0.000 1.304 7 C CA -2.383 56.717 59.018 0.136 0.000 2.007 7 C CB 1.902 29.724 27.740 0.137 0.000 2.614 7 C HN -0.018 8.296 8.230 0.140 0.000 0.585 8 T N 9.491 124.092 114.554 0.079 0.000 2.720 8 T HA -0.289 4.047 4.350 -0.023 0.000 0.268 8 T C 0.817 175.530 174.700 0.023 0.000 1.037 8 T CA 3.343 65.447 62.100 0.006 0.000 1.144 8 T CB -0.149 68.677 68.868 -0.069 0.000 0.864 8 T HN 0.761 9.055 8.240 0.090 0.000 0.444 9 Y N 0.019 120.277 120.300 -0.070 0.000 2.516 9 Y HA -0.146 4.297 4.550 -0.178 0.000 0.291 9 Y C 0.053 175.919 175.900 -0.057 0.000 1.131 9 Y CA 1.937 59.971 58.100 -0.111 0.000 1.281 9 Y CB 0.805 39.200 38.460 -0.108 0.000 1.013 9 Y HN -0.585 7.798 8.280 0.202 0.018 0.554 10 L N -3.332 117.888 121.223 -0.005 0.000 2.577 10 L HA 0.038 4.293 4.340 -0.141 0.000 0.225 10 L C 0.081 176.932 176.870 -0.032 0.000 1.053 10 L CA -0.136 54.680 54.840 -0.040 0.000 0.866 10 L CB 1.001 43.093 42.059 0.054 0.000 1.132 10 L HN -0.725 7.375 8.230 0.076 0.175 0.486 11 Q N -5.572 114.232 119.800 0.006 0.000 2.481 11 Q HA -0.302 4.046 4.340 0.014 0.000 0.258 11 Q C -0.866 175.171 176.000 0.061 0.000 0.961 11 Q CA 1.493 57.300 55.803 0.007 0.000 1.121 11 Q CB -2.397 26.310 28.738 -0.051 0.000 1.503 11 Q HN 0.250 8.432 8.270 0.029 0.106 0.544 12 R N -4.021 116.560 120.500 0.135 0.000 2.846 12 R HA 0.405 4.889 4.340 0.240 0.000 0.263 12 R C -2.185 174.271 176.300 0.259 0.000 1.080 12 R CA -1.863 54.356 56.100 0.199 0.000 0.961 12 R CB 2.171 32.529 30.300 0.097 0.000 1.231 12 R HN -0.591 7.708 8.270 0.122 0.044 0.465 13 D N -0.324 120.188 120.400 0.187 0.000 2.493 13 D HA 0.073 4.707 4.640 -0.322 -0.186 0.240 13 D C -0.657 175.615 176.300 -0.046 0.000 1.142 13 D CA 0.767 54.730 54.000 -0.061 0.000 0.872 13 D CB 0.220 40.979 40.800 -0.067 0.000 1.173 13 D HN 0.091 8.589 8.370 0.212 0.000 0.467 14 A N 2.470 125.229 122.820 -0.103 0.000 2.593 14 A HA 0.235 4.543 4.320 -0.019 0.000 0.290 14 A C -2.768 174.775 177.584 -0.069 0.000 1.126 14 A CA -1.255 50.756 52.037 -0.042 0.000 0.695 14 A CB 4.171 23.179 19.000 0.014 0.000 1.290 14 A HN 0.837 8.762 8.150 -0.213 0.097 0.414 15 E N 1.116 121.293 120.200 -0.039 0.000 2.200 15 E HA 0.486 4.961 4.350 -0.067 -0.165 0.283 15 E C 0.787 177.354 176.600 -0.055 0.000 1.015 15 E CA -2.189 54.181 56.400 -0.051 0.000 0.819 15 E CB 1.996 31.672 29.700 -0.039 0.000 1.081 15 E HN 0.305 8.657 8.360 -0.015 0.000 0.397 16 G N 5.063 113.822 108.800 -0.068 0.000 2.554 16 G HA2 -0.202 3.728 3.960 -0.049 0.000 0.238 16 G HA3 -0.202 3.718 3.960 -0.065 0.000 0.238 16 G C -0.781 174.033 174.900 -0.143 0.000 1.259 16 G CA 0.077 45.132 45.100 -0.075 0.000 0.843 16 G HN 0.415 8.663 8.290 -0.071 0.000 0.582 17 Q N 1.055 120.718 119.800 -0.230 0.000 2.584 17 Q HA -0.126 3.964 4.340 -0.418 0.000 0.218 17 Q C 0.238 175.926 176.000 -0.521 0.000 1.079 17 Q CA 0.580 56.084 55.803 -0.498 0.000 1.008 17 Q CB 0.746 28.947 28.738 -0.896 0.000 1.267 17 Q HN 0.038 8.215 8.270 -0.154 0.000 0.586 18 D N -0.479 119.520 120.400 -0.667 0.000 2.083 18 D HA -0.140 4.374 4.640 -0.210 0.000 0.225 18 D C -0.209 175.919 176.300 -0.288 0.000 0.974 18 D CA 2.111 55.843 54.000 -0.446 0.000 0.906 18 D CB 0.533 40.949 40.800 -0.641 0.000 1.028 18 D HN 0.406 8.273 8.370 -0.838 0.000 0.446 19 F N -7.783 111.935 119.950 -0.387 0.000 3.169 19 F HA 0.095 4.582 4.527 -0.067 0.000 0.325 19 F C -1.855 173.988 175.800 0.072 0.000 1.175 19 F CA -1.599 56.326 58.000 -0.124 0.000 0.887 19 F CB 0.474 39.443 39.000 -0.051 0.000 1.457 19 F HN -0.754 6.911 8.300 -1.058 0.000 0.496 20 Q N 2.093 122.201 119.800 0.513 0.000 2.359 20 Q HA -0.039 4.539 4.340 0.396 0.000 0.249 20 Q C -0.496 175.730 176.000 0.376 0.000 1.181 20 Q CA 0.234 56.269 55.803 0.386 0.000 0.897 20 Q CB -1.156 27.733 28.738 0.252 0.000 1.424 20 Q HN 0.352 8.943 8.270 0.536 0.000 0.478 21 L N 1.901 123.255 121.223 0.218 0.000 2.667 21 L HA 0.208 4.732 4.340 0.307 0.000 0.232 21 L C -0.541 176.514 176.870 0.308 0.000 1.138 21 L CA 0.125 55.082 54.840 0.196 0.000 0.921 21 L CB 0.057 42.085 42.059 -0.053 0.000 1.180 21 L HN 0.195 8.544 8.230 0.198 0.000 0.487 22 Y N -2.154 118.229 120.300 0.139 0.000 2.670 22 Y HA 0.024 4.635 4.550 0.102 0.000 0.293 22 Y C -2.175 173.786 175.900 0.101 0.000 0.971 22 Y CA 0.413 58.583 58.100 0.117 0.000 1.033 22 Y CB -1.052 37.482 38.460 0.122 0.000 1.393 22 Y HN -0.104 8.270 8.280 0.274 0.070 0.543 23 P HA 0.177 4.476 4.420 -0.202 0.000 0.302 23 P C -1.263 175.999 177.300 -0.063 0.000 1.307 23 P CA -0.889 62.169 63.100 -0.069 0.000 0.754 23 P CB 1.103 32.815 31.700 0.020 0.000 1.298 24 G N -2.265 106.484 108.800 -0.085 0.000 2.574 24 G HA2 0.023 4.040 3.960 -0.026 0.000 0.158 24 G HA3 0.023 3.949 3.960 -0.057 0.000 0.158 24 G C 0.654 175.507 174.900 -0.078 0.000 1.494 24 G CA 0.660 45.724 45.100 -0.060 0.000 0.742 24 G HN -0.165 8.067 8.290 -0.097 0.000 0.718 25 E N 1.719 121.875 120.200 -0.072 0.000 2.046 25 E HA -0.069 4.246 4.350 -0.058 0.000 0.190 25 E C 2.808 179.351 176.600 -0.096 0.000 0.982 25 E CA 2.051 58.409 56.400 -0.069 0.000 0.800 25 E CB -0.441 29.226 29.700 -0.055 0.000 0.756 25 E HN 0.250 8.568 8.360 -0.069 0.000 0.449 26 L N -1.822 119.342 121.223 -0.099 0.000 2.083 26 L HA -0.240 4.038 4.340 -0.104 0.000 0.209 26 L C 2.166 178.933 176.870 -0.172 0.000 1.083 26 L CA 2.400 57.177 54.840 -0.104 0.000 0.752 26 L CB -0.944 41.077 42.059 -0.062 0.000 0.899 26 L HN 0.077 8.256 8.230 -0.085 0.000 0.433 27 G N -1.851 106.796 108.800 -0.256 0.000 2.511 27 G HA2 -0.407 3.170 3.960 -0.639 0.000 0.216 27 G HA3 -0.407 3.422 3.960 -0.592 -0.224 0.216 27 G C 1.089 175.409 174.900 -0.967 0.000 1.218 27 G CA 2.025 46.734 45.100 -0.652 0.000 0.788 27 G HN 0.072 8.163 8.290 -0.178 0.092 0.560 28 K N 0.876 121.001 120.400 -0.457 0.000 2.148 28 K HA -0.297 3.952 4.320 -0.118 0.000 0.204 28 K C 2.022 178.574 176.600 -0.081 0.000 1.050 28 K CA 2.752 58.931 56.287 -0.179 0.000 0.942 28 K CB -0.516 31.978 32.500 -0.011 0.000 0.724 28 K HN -0.511 7.568 8.250 -0.286 0.000 0.446 29 R N -0.453 119.989 120.500 -0.097 0.000 2.148 29 R HA -0.246 4.107 4.340 0.021 0.000 0.227 29 R C 1.340 177.667 176.300 0.044 0.000 1.103 29 R CA 2.829 58.917 56.100 -0.021 0.000 0.983 29 R CB -0.231 30.032 30.300 -0.062 0.000 0.874 29 R HN -0.574 7.591 8.270 -0.142 0.020 0.451 30 I N -3.116 117.454 120.570 -0.001 0.000 2.731 30 I HA -0.137 4.171 4.170 0.230 0.000 0.260 30 I C 2.027 178.283 176.117 0.232 0.000 1.138 30 I CA 2.354 63.744 61.300 0.149 0.000 1.461 30 I CB 0.736 38.856 38.000 0.201 0.000 1.128 30 I HN -0.521 7.475 8.210 -0.139 0.131 0.438 31 Y N -0.292 120.043 120.300 0.058 0.000 2.256 31 Y HA -0.268 4.238 4.550 -0.073 0.000 0.288 31 Y C 2.292 178.201 175.900 0.016 0.000 1.155 31 Y CA 0.511 58.593 58.100 -0.029 0.000 1.203 31 Y CB -1.325 37.077 38.460 -0.097 0.000 0.980 31 Y HN 0.424 8.615 8.280 -0.149 0.000 0.530 32 N N -4.108 114.715 118.700 0.205 0.000 2.494 32 N HA -0.229 4.580 4.740 0.114 0.000 0.182 32 N C 0.526 176.121 175.510 0.142 0.000 1.076 32 N CA 2.140 55.275 53.050 0.141 0.000 0.908 32 N CB -0.266 38.293 38.487 0.119 0.000 0.967 32 N HN -0.610 7.860 8.380 0.188 0.023 0.449 33 E N -3.663 116.643 120.200 0.177 0.000 2.490 33 E HA 0.273 4.706 4.350 0.139 0.000 0.209 33 E C -1.479 175.225 176.600 0.172 0.000 0.971 33 E CA -0.362 56.138 56.400 0.166 0.000 0.988 33 E CB 1.904 31.720 29.700 0.193 0.000 1.029 33 E HN -0.313 7.989 8.360 0.207 0.183 0.496 34 I N -0.904 119.791 120.570 0.209 0.000 2.436 34 I HA 0.414 4.712 4.170 0.214 0.000 0.289 34 I C -1.224 175.004 176.117 0.185 0.000 1.010 34 I CA -3.203 58.240 61.300 0.239 0.000 1.098 34 I CB 1.530 39.752 38.000 0.370 0.000 1.266 34 I HN -0.233 7.995 8.210 0.219 0.113 0.434 35 S N 5.351 121.149 115.700 0.163 0.000 2.632 35 S HA 0.205 4.849 4.470 0.045 -0.147 0.267 35 S C 1.470 176.148 174.600 0.130 0.000 1.276 35 S CA -1.464 56.798 58.200 0.103 0.000 0.998 35 S CB 1.613 64.873 63.200 0.100 0.000 0.953 35 S HN -0.249 8.171 8.310 0.183 0.000 0.547 36 K N 3.653 124.081 120.400 0.047 0.000 2.160 36 K HA -0.382 3.962 4.320 0.040 0.000 0.206 36 K C 1.842 178.531 176.600 0.149 0.000 1.047 36 K CA 3.750 60.072 56.287 0.058 0.000 0.930 36 K CB -0.199 32.291 32.500 -0.016 0.000 0.720 36 K HN 0.274 8.522 8.250 -0.002 0.000 0.450 37 D N -0.488 119.993 120.400 0.134 0.000 2.088 37 D HA -0.301 4.414 4.640 0.125 0.000 0.191 37 D C 1.309 177.717 176.300 0.180 0.000 0.992 37 D CA 3.401 57.491 54.000 0.151 0.000 0.831 37 D CB -0.374 40.521 40.800 0.158 0.000 0.973 37 D HN -0.730 7.680 8.370 0.111 0.026 0.447 38 A N -0.841 122.107 122.820 0.214 0.000 1.933 38 A HA -0.253 4.096 4.320 0.049 0.000 0.218 38 A C 1.587 179.276 177.584 0.175 0.000 1.175 38 A CA 2.836 54.952 52.037 0.133 0.000 0.628 38 A CB -0.683 18.386 19.000 0.115 0.000 0.814 38 A HN 0.061 8.346 8.150 0.225 0.000 0.444 39 W N -0.764 120.569 121.300 0.054 0.000 2.335 39 W HA -0.481 4.256 4.660 0.129 0.000 0.311 39 W C 1.243 177.742 176.519 -0.034 0.000 1.213 39 W CA 3.715 61.096 57.345 0.060 0.000 1.274 39 W CB 0.300 29.787 29.460 0.045 0.000 1.148 39 W HN 0.116 8.520 8.180 0.394 0.013 0.498 40 A N -2.078 120.786 122.820 0.073 0.000 1.898 40 A HA -0.428 3.678 4.320 -0.356 0.000 0.216 40 A C 2.308 179.591 177.584 -0.502 0.000 1.181 40 A CA 2.918 54.791 52.037 -0.275 0.000 0.620 40 A CB -0.608 18.299 19.000 -0.156 0.000 0.819 40 A HN -0.157 8.113 8.150 0.201 0.000 0.442 41 Q N -1.246 118.467 119.800 -0.145 0.000 2.045 41 Q HA -0.335 4.013 4.340 0.015 0.000 0.206 41 Q C 2.312 178.254 176.000 -0.096 0.000 0.991 41 Q CA 3.244 59.033 55.803 -0.024 0.000 0.851 41 Q CB -0.294 28.529 28.738 0.141 0.000 0.911 41 Q HN -0.087 8.110 8.270 -0.015 0.064 0.418 42 W N -0.058 121.041 121.300 -0.335 0.000 2.379 42 W HA -0.434 3.707 4.660 -0.864 0.000 0.307 42 W C 1.588 177.840 176.519 -0.445 0.000 1.200 42 W CA 2.435 59.448 57.345 -0.553 0.000 1.297 42 W CB 0.444 29.639 29.460 -0.442 0.000 1.140 42 W HN 0.085 8.314 8.180 0.083 0.000 0.507 43 Q N -2.588 116.846 119.800 -0.609 0.000 2.226 43 Q HA -0.493 3.339 4.340 -0.847 0.000 0.204 43 Q C 2.253 177.992 176.000 -0.435 0.000 0.975 43 Q CA 3.679 59.091 55.803 -0.652 0.000 0.866 43 Q CB -0.206 28.212 28.738 -0.534 0.000 0.915 43 Q HN -0.381 7.620 8.270 -0.448 0.000 0.440 44 H N 0.374 119.233 119.070 -0.352 0.000 2.333 44 H HA -0.305 4.113 4.556 -0.230 0.000 0.302 44 H C 2.206 177.332 175.328 -0.336 0.000 1.075 44 H CA 2.708 58.598 56.048 -0.264 0.000 1.348 44 H CB 0.164 29.837 29.762 -0.149 0.000 1.393 44 H HN -0.262 7.744 8.280 -0.421 0.022 0.509 45 K N -0.493 119.726 120.400 -0.302 0.000 2.026 45 K HA -0.338 3.852 4.320 -0.217 0.000 0.208 45 K C 2.381 178.635 176.600 -0.578 0.000 1.048 45 K CA 2.323 58.379 56.287 -0.385 0.000 0.929 45 K CB -0.416 31.855 32.500 -0.381 0.000 0.713 45 K HN -0.548 7.438 8.250 -0.316 0.074 0.439 46 Q N -1.974 117.218 119.800 -1.013 0.000 2.079 46 Q HA -0.212 3.653 4.340 -0.791 0.000 0.200 46 Q C 2.344 178.058 176.000 -0.478 0.000 0.974 46 Q CA 3.008 58.262 55.803 -0.915 0.000 0.840 46 Q CB -0.684 27.300 28.738 -1.255 0.000 0.898 46 Q HN 0.382 7.878 8.270 -1.291 0.000 0.430 47 T N 2.584 116.898 114.554 -0.400 0.000 2.720 47 T HA -0.383 3.832 4.350 -0.225 0.000 0.268 47 T C 1.675 176.260 174.700 -0.193 0.000 1.037 47 T CA 5.115 67.069 62.100 -0.245 0.000 1.144 47 T CB -0.390 68.368 68.868 -0.183 0.000 0.864 47 T HN -0.446 7.515 8.240 -0.466 0.000 0.444 48 M N 2.261 121.744 119.600 -0.196 0.000 2.117 48 M HA -0.378 4.030 4.480 -0.119 0.000 0.262 48 M C 1.124 177.344 176.300 -0.133 0.000 1.065 48 M CA 2.457 57.670 55.300 -0.144 0.000 1.114 48 M CB -0.630 31.892 32.600 -0.130 0.000 1.361 48 M HN -0.514 7.639 8.290 -0.228 0.000 0.408 49 L N -1.458 119.663 121.223 -0.169 0.000 2.046 49 L HA -0.438 3.851 4.340 -0.084 0.000 0.208 49 L C 2.150 178.958 176.870 -0.103 0.000 1.077 49 L CA 3.171 57.937 54.840 -0.124 0.000 0.747 49 L CB -0.668 41.304 42.059 -0.145 0.000 0.896 49 L HN 0.069 8.076 8.230 -0.237 0.081 0.432 50 I N -1.224 119.267 120.570 -0.132 0.000 2.361 50 I HA -0.599 3.515 4.170 -0.095 0.000 0.251 50 I C 2.182 178.244 176.117 -0.092 0.000 1.133 50 I CA 4.268 65.502 61.300 -0.110 0.000 1.413 50 I CB -0.661 37.264 38.000 -0.125 0.000 1.073 50 I HN 0.616 8.615 8.210 -0.176 0.105 0.424 51 N N -1.011 117.634 118.700 -0.091 0.000 2.331 51 N HA -0.239 4.458 4.740 -0.072 0.000 0.180 51 N C 0.807 176.282 175.510 -0.059 0.000 1.019 51 N CA 2.752 55.758 53.050 -0.074 0.000 0.881 51 N CB -0.754 37.689 38.487 -0.074 0.000 0.972 51 N HN -0.446 7.757 8.380 -0.106 0.114 0.435 52 E N -1.773 118.394 120.200 -0.055 0.000 2.060 52 E HA -0.135 4.195 4.350 -0.033 0.000 0.189 52 E C 1.051 177.634 176.600 -0.028 0.000 0.974 52 E CA 1.629 58.007 56.400 -0.036 0.000 0.808 52 E CB -0.126 29.557 29.700 -0.029 0.000 0.768 52 E HN -0.707 7.480 8.360 -0.066 0.134 0.453 53 K N -2.921 117.461 120.400 -0.030 0.000 2.217 53 K HA -0.094 4.233 4.320 0.011 0.000 0.202 53 K C -0.075 176.490 176.600 -0.058 0.000 1.051 53 K CA 0.745 57.023 56.287 -0.016 0.000 0.952 53 K CB 0.629 33.132 32.500 0.006 0.000 0.736 53 K HN 0.015 8.129 8.250 -0.041 0.112 0.453 54 K N -5.415 114.938 120.400 -0.079 0.000 3.129 54 K HA -0.419 3.903 4.320 -0.085 -0.053 0.273 54 K C -0.739 175.765 176.600 -0.160 0.000 1.123 54 K CA 0.636 56.866 56.287 -0.095 0.000 0.800 54 K CB -2.599 29.858 32.500 -0.070 0.000 1.238 54 K HN -0.169 7.913 8.250 -0.071 0.125 0.492 55 L N -5.455 115.638 121.223 -0.217 0.000 2.421 55 L HA 0.151 4.118 4.340 -0.621 0.000 0.263 55 L C 0.209 176.930 176.870 -0.249 0.000 1.122 55 L CA -0.707 53.874 54.840 -0.431 0.000 0.804 55 L CB 1.091 42.857 42.059 -0.488 0.000 1.150 55 L HN -0.848 7.275 8.230 -0.158 0.012 0.457 56 N N 0.241 118.805 118.700 -0.226 0.000 2.335 56 N HA 0.162 4.870 4.740 -0.052 0.000 0.304 56 N C 0.022 175.564 175.510 0.055 0.000 1.135 56 N CA -0.946 52.077 53.050 -0.045 0.000 0.817 56 N CB 2.136 40.619 38.487 -0.006 0.000 1.294 56 N HN 0.273 8.413 8.380 -0.399 0.000 0.497 57 M N -0.269 119.359 119.600 0.046 0.000 2.581 57 M HA 0.092 4.633 4.480 0.102 0.000 0.224 57 M C -0.330 176.017 176.300 0.077 0.000 1.171 57 M CA -0.271 55.071 55.300 0.071 0.000 0.993 57 M CB -1.355 31.270 32.600 0.041 0.000 1.685 57 M HN 0.627 8.928 8.290 0.018 0.000 0.479 58 M N -2.862 116.788 119.600 0.083 0.000 2.495 58 M HA -0.006 4.510 4.480 0.059 0.000 0.237 58 M C -0.522 175.827 176.300 0.081 0.000 1.131 58 M CA 0.988 56.331 55.300 0.070 0.000 1.032 58 M CB 0.577 33.210 32.600 0.056 0.000 1.513 58 M HN -0.587 7.896 8.290 0.089 -0.140 0.488 59 N N -0.536 118.236 118.700 0.121 0.000 2.342 59 N HA 0.189 4.964 4.740 0.059 0.000 0.293 59 N C -0.537 175.003 175.510 0.049 0.000 1.026 59 N CA -0.862 52.242 53.050 0.091 0.000 0.857 59 N CB 2.219 40.786 38.487 0.134 0.000 1.256 59 N HN -0.887 7.523 8.380 0.162 0.066 0.484 60 A N 5.265 128.094 122.820 0.015 0.000 1.978 60 A HA -0.359 3.972 4.320 0.019 0.000 0.220 60 A C 1.720 179.291 177.584 -0.021 0.000 1.170 60 A CA 3.090 55.130 52.037 0.005 0.000 0.636 60 A CB -0.806 18.195 19.000 0.003 0.000 0.810 60 A HN 0.856 9.014 8.150 0.014 0.000 0.448 61 E N -2.325 117.832 120.200 -0.071 0.000 2.033 61 E HA -0.452 3.892 4.350 -0.011 0.000 0.199 61 E C 2.131 178.656 176.600 -0.125 0.000 1.011 61 E CA 3.370 59.711 56.400 -0.097 0.000 0.815 61 E CB -0.394 29.179 29.700 -0.212 0.000 0.755 61 E HN 0.643 8.941 8.360 -0.077 0.016 0.451 62 H N -2.874 116.268 119.070 0.120 0.000 2.512 62 H HA 0.071 4.644 4.556 0.028 0.000 0.279 62 H C 2.305 177.641 175.328 0.013 0.000 0.999 62 H CA 1.656 57.744 56.048 0.066 0.000 1.283 62 H CB 0.014 29.832 29.762 0.092 0.000 1.421 62 H HN -0.635 7.497 8.280 -0.247 0.000 0.554 63 R N 1.044 121.607 120.500 0.104 0.000 2.075 63 R HA -0.132 4.254 4.340 0.076 0.000 0.232 63 R C 1.742 178.061 176.300 0.031 0.000 1.126 63 R CA 2.078 58.217 56.100 0.066 0.000 0.963 63 R CB -0.258 30.075 30.300 0.055 0.000 0.858 63 R HN 0.261 8.469 8.270 0.086 0.113 0.435 64 K N 0.152 120.552 120.400 0.000 0.000 2.288 64 K HA -0.165 4.153 4.320 -0.003 0.000 0.201 64 K C 2.119 178.695 176.600 -0.040 0.000 1.048 64 K CA 2.765 59.040 56.287 -0.019 0.000 0.956 64 K CB -0.534 31.947 32.500 -0.031 0.000 0.746 64 K HN -0.002 8.139 8.250 -0.006 0.105 0.461 65 L N 0.826 122.005 121.223 -0.072 0.000 1.989 65 L HA -0.243 4.013 4.340 -0.140 0.000 0.211 65 L C 1.906 178.783 176.870 0.012 0.000 1.071 65 L CA 3.115 57.901 54.840 -0.089 0.000 0.749 65 L CB -1.265 40.724 42.059 -0.117 0.000 0.890 65 L HN -0.538 7.540 8.230 -0.070 0.110 0.431 66 L N -0.753 120.496 121.223 0.044 0.000 2.013 66 L HA -0.377 4.039 4.340 0.128 0.000 0.212 66 L C 1.921 178.858 176.870 0.110 0.000 1.073 66 L CA 3.227 58.121 54.840 0.091 0.000 0.753 66 L CB -0.358 41.738 42.059 0.062 0.000 0.890 66 L HN -0.492 7.760 8.230 0.037 0.000 0.432 67 E N -1.534 118.701 120.200 0.059 0.000 2.031 67 E HA -0.514 3.867 4.350 0.052 0.000 0.193 67 E C 2.056 178.672 176.600 0.027 0.000 0.994 67 E CA 3.377 59.801 56.400 0.041 0.000 0.800 67 E CB -0.120 29.590 29.700 0.017 0.000 0.752 67 E HN -0.617 7.768 8.360 0.042 0.000 0.447 68 Q N -1.239 118.570 119.800 0.015 0.000 2.014 68 Q HA -0.414 3.927 4.340 0.001 0.000 0.207 68 Q C 2.765 178.764 176.000 -0.001 0.000 0.993 68 Q CA 3.380 59.186 55.803 0.005 0.000 0.850 68 Q CB 0.011 28.745 28.738 -0.007 0.000 0.916 68 Q HN 0.041 8.210 8.270 0.008 0.107 0.417 69 E N -1.029 119.194 120.200 0.038 0.000 2.077 69 E HA -0.368 3.954 4.350 -0.047 0.000 0.193 69 E C 2.398 178.846 176.600 -0.253 0.000 0.989 69 E CA 2.650 59.054 56.400 0.008 0.000 0.800 69 E CB -0.213 29.665 29.700 0.298 0.000 0.746 69 E HN -0.261 8.141 8.360 0.070 0.000 0.452 70 M N 0.615 120.198 119.600 -0.029 0.000 2.086 70 M HA -0.397 3.648 4.480 -0.725 0.000 0.261 70 M C 2.013 178.175 176.300 -0.230 0.000 1.067 70 M CA 4.002 59.202 55.300 -0.166 0.000 1.116 70 M CB 0.184 32.899 32.600 0.192 0.000 1.348 70 M HN 0.011 8.387 8.290 0.142 0.000 0.407 71 V N -0.657 119.210 119.914 -0.078 0.000 2.427 71 V HA -0.542 3.592 4.120 0.023 0.000 0.248 71 V C 1.772 177.868 176.094 0.003 0.000 1.051 71 V CA 4.872 67.165 62.300 -0.013 0.000 1.048 71 V CB -0.708 31.107 31.823 -0.013 0.000 0.666 71 V HN 0.004 8.170 8.190 -0.038 0.000 0.456 72 S N -0.125 115.539 115.700 -0.059 0.000 2.383 72 S HA -0.275 4.199 4.470 0.007 0.000 0.227 72 S C 2.348 176.888 174.600 -0.100 0.000 1.026 72 S CA 3.636 61.808 58.200 -0.047 0.000 0.981 72 S CB -0.367 62.807 63.200 -0.044 0.000 0.818 72 S HN -0.227 8.033 8.310 -0.083 0.000 0.472 73 F N 2.337 122.023 119.950 -0.440 0.000 2.179 73 F HA -0.184 4.155 4.527 -0.313 0.000 0.292 73 F C 0.288 175.885 175.800 -0.339 0.000 1.089 73 F CA 3.242 60.932 58.000 -0.517 0.000 1.295 73 F CB 0.724 39.030 39.000 -1.156 0.000 1.041 73 F HN -0.340 7.754 8.300 -0.316 0.016 0.487 74 L N -3.840 117.275 121.223 -0.180 0.000 2.084 74 L HA -0.306 3.959 4.340 -0.126 0.000 0.202 74 L C 1.682 178.577 176.870 0.042 0.000 1.074 74 L CA 2.416 57.222 54.840 -0.057 0.000 0.757 74 L CB 0.413 42.501 42.059 0.049 0.000 0.918 74 L HN -0.098 7.999 8.230 -0.222 0.000 0.444 75 F N -1.411 118.501 119.950 -0.063 0.000 2.473 75 F HA -0.107 4.421 4.527 0.003 0.000 0.294 75 F C 1.069 176.845 175.800 -0.041 0.000 1.103 75 F CA 2.065 60.050 58.000 -0.025 0.000 1.442 75 F CB 1.802 40.794 39.000 -0.013 0.000 1.097 75 F HN -0.354 7.952 8.300 0.169 0.095 0.547 76 E N -3.972 116.242 120.200 0.023 0.000 4.540 76 E HA -0.474 4.055 4.350 -0.049 -0.209 0.175 76 E C 1.063 177.675 176.600 0.020 0.000 1.236 76 E CA 1.882 58.253 56.400 -0.048 0.000 2.396 76 E CB -1.943 27.678 29.700 -0.132 0.000 1.797 76 E HN 0.409 8.808 8.360 0.064 0.000 0.437 77 G N 3.638 112.444 108.800 0.010 0.000 3.008 77 G HA2 -0.092 3.895 3.960 0.046 0.000 0.272 77 G HA3 -0.092 3.889 3.960 0.036 0.000 0.272 77 G C -0.884 174.184 174.900 0.280 0.000 0.764 77 G CA -0.094 45.065 45.100 0.100 0.000 2.029 77 G HN -0.182 7.897 8.290 -0.198 0.092 0.587 78 K N 1.456 121.962 120.400 0.178 0.000 2.148 78 K HA 0.141 4.546 4.320 0.142 0.000 0.239 78 K C -0.668 175.985 176.600 0.088 0.000 1.018 78 K CA -1.504 54.859 56.287 0.128 0.000 0.923 78 K CB 1.688 34.237 32.500 0.082 0.000 1.117 78 K HN -0.251 8.014 8.250 0.120 0.057 0.477 79 D N -2.293 118.143 120.400 0.060 0.000 2.441 79 D HA 0.075 4.752 4.640 0.061 0.000 0.210 79 D C -0.841 175.489 176.300 0.050 0.000 1.102 79 D CA -0.035 53.995 54.000 0.050 0.000 0.840 79 D CB 0.429 41.245 40.800 0.027 0.000 0.990 79 D HN 0.120 8.515 8.370 0.043 0.000 0.505 80 V N 0.405 120.351 119.914 0.054 0.000 2.439 80 V HA 0.012 4.153 4.120 0.035 0.000 0.282 80 V C -0.639 175.538 176.094 0.139 0.000 1.039 80 V CA -0.738 61.599 62.300 0.061 0.000 0.913 80 V CB 1.312 33.153 31.823 0.031 0.000 0.983 80 V HN -0.617 7.551 8.190 0.050 0.052 0.460 81 H N 5.700 124.771 119.070 0.002 0.000 3.004 81 H HA -0.100 4.460 4.556 0.006 0.000 0.316 81 H C -0.007 175.321 175.328 -0.001 0.000 1.014 81 H CA -0.173 55.878 56.048 0.004 0.000 1.454 81 H CB 0.608 30.374 29.762 0.007 0.000 1.472 81 H HN 0.238 8.613 8.280 0.157 0.000 0.571 82 I N 7.169 127.771 120.570 0.052 0.000 2.243 82 I HA -0.055 4.131 4.170 0.026 0.000 0.297 82 I C -0.111 176.011 176.117 0.009 0.000 1.161 82 I CA -0.707 60.604 61.300 0.020 0.000 1.298 82 I CB -2.453 35.549 38.000 0.004 0.000 1.475 82 I HN 0.495 8.705 8.210 0.000 0.000 0.561 83 E N 6.034 126.254 120.200 0.033 0.000 2.630 83 E HA 0.168 4.536 4.350 0.030 0.000 0.218 83 E C 0.654 177.272 176.600 0.030 0.000 0.977 83 E CA -0.774 55.651 56.400 0.042 0.000 1.038 83 E CB 1.150 30.900 29.700 0.082 0.000 1.051 83 E HN -0.038 8.318 8.360 0.045 0.031 0.487 84 G N 0.134 108.909 108.800 -0.041 0.000 4.610 84 G HA2 -0.499 3.314 3.960 -0.245 0.000 0.323 84 G HA3 -0.499 3.358 3.960 -0.172 0.000 0.323 84 G C -1.522 173.174 174.900 -0.340 0.000 1.377 84 G CA 1.136 46.110 45.100 -0.210 0.000 1.023 84 G HN -0.394 7.900 8.290 -0.029 -0.022 0.755 85 Y N 2.664 122.985 120.300 0.034 0.000 2.361 85 Y HA 0.182 4.733 4.550 0.003 0.000 0.332 85 Y C 0.038 175.950 175.900 0.020 0.000 1.101 85 Y CA -0.933 57.176 58.100 0.015 0.000 1.137 85 Y CB 1.386 39.850 38.460 0.006 0.000 1.207 85 Y HN -0.458 7.889 8.280 0.156 0.026 0.463 86 T N 5.621 120.265 114.554 0.150 0.000 2.770 86 T HA 0.434 4.840 4.350 0.093 0.000 0.297 86 T C -1.272 173.475 174.700 0.079 0.000 0.997 86 T CA -3.763 58.392 62.100 0.092 0.000 0.949 86 T CB 0.812 69.711 68.868 0.052 0.000 0.941 86 T HN 0.059 8.393 8.240 0.157 0.000 0.457 87 P HA 0.054 4.499 4.420 0.042 0.000 0.241 87 P C -0.950 176.369 177.300 0.031 0.000 1.191 87 P CA 0.367 63.495 63.100 0.047 0.000 0.771 87 P CB 0.359 32.087 31.700 0.046 0.000 0.929 88 E N 0.841 121.058 120.200 0.030 0.000 2.216 88 E HA 0.004 4.363 4.350 0.014 0.000 0.279 88 E C 0.833 177.440 176.600 0.011 0.000 0.997 88 E CA -0.909 55.501 56.400 0.016 0.000 0.817 88 E CB 1.539 31.245 29.700 0.010 0.000 1.096 88 E HN -0.375 7.941 8.360 0.037 0.067 0.393 89 D N 5.673 126.077 120.400 0.007 0.000 2.097 89 D HA -0.300 4.344 4.640 0.006 0.000 0.197 89 D C 0.142 176.442 176.300 -0.000 0.000 0.984 89 D CA 2.354 56.357 54.000 0.004 0.000 0.826 89 D CB 0.028 40.829 40.800 0.002 0.000 0.973 89 D HN 0.212 8.586 8.370 0.006 0.000 0.460 90 K N 0.801 121.199 120.400 -0.004 0.000 2.316 90 K HA -0.039 4.276 4.320 -0.008 0.000 0.289 90 K C -0.905 175.686 176.600 -0.015 0.000 1.070 90 K CA -0.591 55.690 56.287 -0.010 0.000 0.928 90 K CB 0.001 32.495 32.500 -0.011 0.000 1.039 90 K HN -0.274 7.974 8.250 -0.003 0.000 0.480 91 K N 0.000 120.391 120.400 -0.016 0.000 2.780 91 K HA 0.000 4.302 4.320 -0.029 0.000 0.191 91 K CA 0.000 56.274 56.287 -0.022 0.000 0.838 91 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 91 K HN 0.000 8.243 8.250 -0.012 0.000 0.543