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 1gh1_1_A DATA FIRST_RESID 1 DATA SEQUENCE IDcGHVDSLV RPcLSYVQGG PGPSGQccDG VKNLHNQARS QSDRQSAcNc DATA SEQUENCE LKGIARGIHN LNEDNARSIP PKcGVNLPYT ISLNIDcSRV 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 I HA 0.000 4.184 4.170 0.023 0.000 0.288 1 I C 0.000 176.120 176.117 0.005 0.000 1.063 1 I CA 0.000 61.308 61.300 0.014 0.000 1.566 1 I CB 0.000 38.006 38.000 0.011 0.000 1.214 2 D N 6.165 126.570 120.400 0.008 0.000 3.072 2 D HA 0.112 4.749 4.640 -0.005 0.000 0.250 2 D C -0.835 175.466 176.300 0.001 0.000 1.304 2 D CA -0.437 53.563 54.000 0.001 0.000 0.861 2 D CB -1.899 38.902 40.800 0.003 0.000 1.062 2 D HN 0.301 8.680 8.370 0.014 0.000 0.481 3 c N -1.426 117.174 118.600 -0.001 0.000 3.690 3 c HA -0.267 4.299 4.570 -0.007 0.000 0.295 3 c C 0.465 174.564 174.090 0.016 0.000 1.283 3 c CA 0.123 56.451 56.329 -0.003 0.000 2.212 3 c CB -1.656 40.843 42.510 -0.018 0.000 1.407 3 c HN -0.228 7.901 8.230 -0.003 0.099 0.595 4 G N -0.826 107.998 108.800 0.040 0.000 2.881 4 G HA2 0.092 4.075 3.960 0.038 0.000 0.198 4 G HA3 0.092 4.081 3.960 0.049 0.000 0.198 4 G C -0.551 174.415 174.900 0.110 0.000 1.081 4 G CA 0.496 45.629 45.100 0.055 0.000 0.787 4 G HN -0.091 8.227 8.290 0.045 0.000 0.622 5 H N 1.177 120.248 119.070 0.002 0.000 2.516 5 H HA 0.135 4.695 4.556 0.008 0.000 0.284 5 H C 1.342 176.676 175.328 0.010 0.000 0.999 5 H CA -0.142 55.911 56.048 0.007 0.000 1.303 5 H CB 0.640 30.408 29.762 0.010 0.000 1.452 5 H HN -0.215 8.159 8.280 0.158 0.000 0.530 6 V N -0.769 119.141 119.914 -0.008 0.000 2.469 6 V HA -0.468 3.551 4.120 -0.168 0.000 0.251 6 V C 1.042 177.111 176.094 -0.042 0.000 1.064 6 V CA 3.874 66.124 62.300 -0.083 0.000 1.066 6 V CB -0.596 31.196 31.823 -0.052 0.000 0.667 6 V HN 0.375 8.592 8.190 0.045 0.000 0.461 7 D N -0.554 119.847 120.400 0.001 0.000 2.103 7 D HA -0.367 4.271 4.640 -0.003 0.000 0.190 7 D C 2.173 178.487 176.300 0.023 0.000 0.997 7 D CA 4.099 58.106 54.000 0.011 0.000 0.833 7 D CB -0.572 40.242 40.800 0.023 0.000 0.961 7 D HN 0.234 8.600 8.370 0.020 0.015 0.447 8 S N -2.328 113.406 115.700 0.057 0.000 2.442 8 S HA -0.209 4.293 4.470 0.054 0.000 0.236 8 S C 1.183 175.805 174.600 0.038 0.000 1.007 8 S CA 2.252 60.495 58.200 0.071 0.000 0.965 8 S CB -0.122 63.160 63.200 0.138 0.000 0.773 8 S HN -0.216 8.146 8.310 0.087 0.000 0.504 9 L N -2.590 118.617 121.223 -0.025 0.000 2.044 9 L HA -0.172 4.145 4.340 -0.038 0.000 0.205 9 L C 1.327 178.192 176.870 -0.008 0.000 1.075 9 L CA 2.337 57.140 54.840 -0.061 0.000 0.747 9 L CB 0.360 42.309 42.059 -0.184 0.000 0.903 9 L HN -0.934 7.115 8.230 -0.052 0.150 0.435 10 V N -4.973 114.942 119.914 0.001 0.000 3.235 10 V HA -0.172 3.970 4.120 0.037 0.000 0.259 10 V C 2.727 178.838 176.094 0.029 0.000 1.133 10 V CA 0.965 63.281 62.300 0.026 0.000 1.128 10 V CB -1.119 30.720 31.823 0.027 0.000 0.757 10 V HN -0.333 7.850 8.190 -0.012 0.000 0.469 11 R N 1.717 122.232 120.500 0.024 0.000 2.096 11 R HA -0.167 4.189 4.340 0.026 0.000 0.240 11 R C -0.029 176.292 176.300 0.035 0.000 1.139 11 R CA 4.060 60.177 56.100 0.029 0.000 0.952 11 R CB -2.501 27.817 30.300 0.030 0.000 0.854 11 R HN 0.105 8.259 8.270 0.019 0.127 0.436 12 P HA -0.084 4.360 4.420 0.039 0.000 0.219 12 P C 0.559 177.892 177.300 0.055 0.000 1.146 12 P CA 2.309 65.433 63.100 0.041 0.000 0.808 12 P CB -0.512 31.208 31.700 0.035 0.000 0.779 13 c N -2.470 116.166 118.600 0.059 0.000 2.468 13 c HA -0.058 4.574 4.570 0.103 0.000 0.277 13 c C 1.851 175.996 174.090 0.091 0.000 1.400 13 c CA 2.512 58.892 56.329 0.085 0.000 1.770 13 c CB -1.521 41.035 42.510 0.077 0.000 1.905 13 c HN -0.299 7.830 8.230 0.051 0.132 0.519 14 L N 0.339 121.598 121.223 0.061 0.000 2.131 14 L HA -0.411 3.947 4.340 0.030 0.000 0.210 14 L C 1.634 178.539 176.870 0.058 0.000 1.092 14 L CA 3.307 58.174 54.840 0.044 0.000 0.759 14 L CB -0.404 41.674 42.059 0.031 0.000 0.903 14 L HN -0.385 7.737 8.230 0.052 0.139 0.435 15 S N -2.128 113.618 115.700 0.075 0.000 2.440 15 S HA -0.373 4.239 4.470 0.063 -0.104 0.240 15 S C 1.181 175.871 174.600 0.149 0.000 1.014 15 S CA 3.346 61.597 58.200 0.086 0.000 0.980 15 S CB -0.289 62.953 63.200 0.071 0.000 0.775 15 S HN -0.372 7.959 8.310 0.069 0.020 0.499 16 Y N 1.370 121.674 120.300 0.007 0.000 2.396 16 Y HA 0.088 4.640 4.550 0.003 0.000 0.292 16 Y C 2.116 178.019 175.900 0.005 0.000 1.128 16 Y CA 0.494 58.597 58.100 0.005 0.000 1.194 16 Y CB 0.885 39.347 38.460 0.005 0.000 1.124 16 Y HN -0.710 7.535 8.280 0.207 0.159 0.543 17 V N 1.119 120.963 119.914 -0.117 0.000 2.453 17 V HA -0.632 3.258 4.120 -0.383 0.000 0.252 17 V C 1.889 177.904 176.094 -0.132 0.000 1.068 17 V CA 3.996 66.170 62.300 -0.210 0.000 1.070 17 V CB -0.371 31.397 31.823 -0.092 0.000 0.664 17 V HN -0.723 7.487 8.190 0.034 0.000 0.461 18 Q N -1.854 117.916 119.800 -0.050 0.000 2.291 18 Q HA -0.275 4.045 4.340 -0.033 0.000 0.206 18 Q C 1.048 177.029 176.000 -0.032 0.000 0.976 18 Q CA 1.642 57.429 55.803 -0.027 0.000 0.875 18 Q CB 0.470 29.212 28.738 0.006 0.000 0.927 18 Q HN -0.267 7.984 8.270 -0.011 0.013 0.450 19 G N -1.836 106.946 108.800 -0.030 0.000 2.237 19 G HA2 -0.222 3.722 3.960 -0.027 0.000 0.153 19 G HA3 -0.222 3.726 3.960 -0.020 0.000 0.153 19 G C -1.255 173.678 174.900 0.055 0.000 1.039 19 G CA -0.588 44.508 45.100 -0.006 0.000 0.719 19 G HN -0.098 8.010 8.290 -0.034 0.161 0.491 20 G N -0.598 108.267 108.800 0.109 0.000 3.022 20 G HA2 0.403 4.408 3.960 0.075 0.000 0.284 20 G HA3 0.403 4.408 3.960 0.075 0.000 0.284 20 G C -3.002 171.983 174.900 0.141 0.000 1.375 20 G CA -1.722 43.438 45.100 0.100 0.000 0.902 20 G HN -0.714 7.660 8.290 0.140 0.000 0.538 21 P HA 0.025 4.452 4.420 0.010 0.000 0.271 21 P C -0.741 176.573 177.300 0.024 0.000 1.220 21 P CA 0.252 63.370 63.100 0.029 0.000 0.768 21 P CB 0.353 32.059 31.700 0.009 0.000 0.848 22 G N 2.066 110.831 108.800 -0.057 0.000 2.344 22 G HA2 0.033 3.968 3.960 -0.042 0.000 0.282 22 G HA3 0.033 4.022 3.960 0.049 0.000 0.282 22 G C -2.052 172.702 174.900 -0.242 0.000 1.281 22 G CA 0.327 45.394 45.100 -0.055 0.000 0.877 22 G HN -0.535 7.667 8.290 -0.148 0.000 0.494 23 P HA 0.086 4.577 4.420 0.118 0.000 0.212 23 P C -1.273 176.034 177.300 0.012 0.000 1.179 23 P CA 0.807 63.936 63.100 0.049 0.000 0.898 23 P CB 0.890 32.653 31.700 0.105 0.000 0.775 24 S N -5.014 110.681 115.700 -0.009 0.000 2.710 24 S HA -0.036 4.425 4.470 -0.015 0.000 0.274 24 S C 0.173 174.767 174.600 -0.010 0.000 1.029 24 S CA -0.360 57.835 58.200 -0.007 0.000 0.864 24 S CB 1.600 64.807 63.200 0.010 0.000 1.103 24 S HN -0.689 7.609 8.310 -0.021 0.000 0.460 25 G N -1.796 106.998 108.800 -0.010 0.000 2.679 25 G HA2 -0.159 3.792 3.960 -0.016 0.000 0.212 25 G HA3 -0.159 3.796 3.960 -0.009 0.000 0.212 25 G C 0.981 175.881 174.900 0.000 0.000 1.137 25 G CA 1.097 46.191 45.100 -0.009 0.000 0.787 25 G HN 0.440 8.725 8.290 -0.008 0.000 0.534 26 Q N -0.847 118.957 119.800 0.007 0.000 2.339 26 Q HA 0.075 4.424 4.340 0.015 0.000 0.205 26 Q C 1.914 177.923 176.000 0.016 0.000 0.925 26 Q CA 1.445 57.257 55.803 0.015 0.000 0.898 26 Q CB -0.306 28.445 28.738 0.022 0.000 1.013 26 Q HN 0.111 8.286 8.270 0.007 0.099 0.504 27 c N 1.756 120.366 118.600 0.017 0.000 2.413 27 c HA -0.262 4.325 4.570 0.030 0.000 0.276 27 c C 2.178 176.278 174.090 0.016 0.000 1.248 27 c CA 3.166 59.510 56.329 0.025 0.000 1.742 27 c CB -1.797 40.735 42.510 0.036 0.000 2.017 27 c HN -0.235 7.890 8.230 0.014 0.114 0.481 28 c N -0.172 118.431 118.600 0.004 0.000 2.518 28 c HA -0.261 4.304 4.570 -0.009 0.000 0.279 28 c C 2.099 176.184 174.090 -0.008 0.000 1.279 28 c CA 4.605 60.929 56.329 -0.008 0.000 1.703 28 c CB -1.575 40.925 42.510 -0.016 0.000 2.072 28 c HN -0.145 8.086 8.230 0.001 0.000 0.487 29 D N 0.056 120.455 120.400 -0.002 0.000 2.097 29 D HA -0.197 4.442 4.640 -0.001 0.000 0.197 29 D C 2.339 178.645 176.300 0.010 0.000 0.984 29 D CA 3.929 57.931 54.000 0.003 0.000 0.826 29 D CB -0.165 40.639 40.800 0.007 0.000 0.973 29 D HN -0.555 7.815 8.370 -0.001 0.000 0.460 30 G N -0.508 108.299 108.800 0.013 0.000 2.433 30 G HA2 -0.226 3.743 3.960 0.015 0.000 0.216 30 G HA3 -0.226 3.824 3.960 0.013 -0.083 0.216 30 G C 1.388 176.290 174.900 0.004 0.000 1.186 30 G CA 2.132 47.239 45.100 0.011 0.000 0.779 30 G HN 0.307 8.490 8.290 0.013 0.115 0.543 31 V N 1.993 121.916 119.914 0.014 0.000 2.488 31 V HA -0.482 3.658 4.120 0.035 0.000 0.246 31 V C 1.316 177.439 176.094 0.047 0.000 1.046 31 V CA 3.464 65.785 62.300 0.035 0.000 1.053 31 V CB -0.095 31.754 31.823 0.043 0.000 0.679 31 V HN -0.411 7.677 8.190 0.015 0.111 0.458 32 K N 0.321 120.726 120.400 0.009 0.000 2.057 32 K HA -0.428 3.848 4.320 -0.075 0.000 0.207 32 K C 2.012 178.643 176.600 0.052 0.000 1.049 32 K CA 3.908 60.185 56.287 -0.017 0.000 0.931 32 K CB -0.340 32.132 32.500 -0.046 0.000 0.714 32 K HN 0.204 8.346 8.250 -0.002 0.106 0.440 33 N N -0.167 118.557 118.700 0.040 0.000 2.025 33 N HA -0.327 4.443 4.740 0.050 0.000 0.194 33 N C 2.116 177.661 175.510 0.059 0.000 1.044 33 N CA 3.301 56.379 53.050 0.046 0.000 0.851 33 N CB -0.239 38.268 38.487 0.032 0.000 1.036 33 N HN -0.312 8.080 8.380 0.024 0.002 0.422 34 L N 1.090 122.336 121.223 0.039 0.000 1.990 34 L HA -0.344 4.121 4.340 0.009 -0.119 0.213 34 L C 1.597 178.518 176.870 0.085 0.000 1.072 34 L CA 2.892 57.750 54.840 0.030 0.000 0.755 34 L CB -0.537 41.519 42.059 -0.005 0.000 0.889 34 L HN -0.581 7.660 8.230 0.019 0.000 0.432 35 H N 0.570 119.652 119.070 0.019 0.000 2.265 35 H HA -0.456 4.125 4.556 0.042 0.000 0.293 35 H C 1.146 176.479 175.328 0.007 0.000 1.089 35 H CA 4.093 60.152 56.048 0.018 0.000 1.244 35 H CB -0.038 29.720 29.762 -0.007 0.000 1.355 35 H HN 0.197 8.596 8.280 0.198 0.000 0.485 36 N N -2.682 116.202 118.700 0.307 0.000 2.061 36 N HA -0.296 4.586 4.740 0.236 0.000 0.193 36 N C 1.710 177.250 175.510 0.049 0.000 1.030 36 N CA 2.514 55.675 53.050 0.186 0.000 0.856 36 N CB 0.424 38.992 38.487 0.135 0.000 1.023 36 N HN -0.168 8.298 8.380 0.326 0.110 0.424 37 Q N -2.160 117.666 119.800 0.042 0.000 2.224 37 Q HA -0.186 4.167 4.340 0.021 0.000 0.203 37 Q C 1.399 177.397 176.000 -0.003 0.000 0.970 37 Q CA 1.722 57.537 55.803 0.021 0.000 0.865 37 Q CB 0.550 29.306 28.738 0.030 0.000 0.922 37 Q HN -0.170 8.069 8.270 0.063 0.069 0.445 38 A N 0.391 123.195 122.820 -0.027 0.000 2.993 38 A HA -0.125 4.306 4.320 -0.015 -0.120 0.281 38 A C -1.133 176.410 177.584 -0.068 0.000 1.847 38 A CA 0.188 52.200 52.037 -0.043 0.000 1.470 38 A CB -1.429 17.541 19.000 -0.049 0.000 1.028 38 A HN 0.377 8.286 8.150 -0.022 0.228 0.604 39 R N 0.836 121.315 120.500 -0.036 0.000 2.334 39 R HA -0.013 4.295 4.340 -0.053 0.000 0.216 39 R C -0.379 175.908 176.300 -0.023 0.000 0.905 39 R CA 0.534 56.613 56.100 -0.034 0.000 1.064 39 R CB 0.771 31.061 30.300 -0.017 0.000 1.046 39 R HN 0.184 8.407 8.270 -0.020 0.035 0.508 40 S N -2.927 112.763 115.700 -0.016 0.000 2.600 40 S HA 0.248 4.714 4.470 -0.008 0.000 0.300 40 S C 0.128 174.727 174.600 -0.002 0.000 1.087 40 S CA -2.089 56.107 58.200 -0.007 0.000 0.965 40 S CB 1.702 64.901 63.200 -0.002 0.000 1.089 40 S HN -0.808 7.423 8.310 -0.016 0.068 0.496 41 Q N 3.963 123.765 119.800 0.002 0.000 2.124 41 Q HA -0.295 4.054 4.340 0.015 0.000 0.202 41 Q C 1.667 177.675 176.000 0.013 0.000 0.977 41 Q CA 3.132 58.941 55.803 0.010 0.000 0.850 41 Q CB 0.188 28.931 28.738 0.008 0.000 0.901 41 Q HN 0.640 8.910 8.270 0.000 0.000 0.429 42 S N -0.285 115.418 115.700 0.006 0.000 2.359 42 S HA -0.391 4.079 4.470 -0.000 0.000 0.223 42 S C 1.873 176.475 174.600 0.002 0.000 1.039 42 S CA 4.189 62.391 58.200 0.002 0.000 1.042 42 S CB -0.648 62.553 63.200 0.002 0.000 0.915 42 S HN -0.535 7.758 8.310 0.004 0.019 0.439 43 D N -0.132 120.272 120.400 0.007 0.000 2.312 43 D HA -0.115 4.527 4.640 0.003 0.000 0.211 43 D C 1.713 178.033 176.300 0.033 0.000 0.964 43 D CA 2.168 56.175 54.000 0.011 0.000 0.877 43 D CB -0.324 40.482 40.800 0.010 0.000 0.924 43 D HN -0.256 8.117 8.370 0.006 0.000 0.515 44 R N -0.929 119.605 120.500 0.056 0.000 2.112 44 R HA 0.017 4.527 4.340 0.283 0.000 0.216 44 R C 2.631 178.964 176.300 0.054 0.000 1.080 44 R CA 2.387 58.583 56.100 0.161 0.000 0.996 44 R CB 0.340 30.736 30.300 0.162 0.000 0.902 44 R HN -0.763 7.371 8.270 0.036 0.157 0.449 45 Q N 0.117 119.923 119.800 0.010 0.000 2.083 45 Q HA -0.267 4.050 4.340 -0.038 0.000 0.198 45 Q C 2.313 178.264 176.000 -0.083 0.000 0.969 45 Q CA 3.420 59.203 55.803 -0.034 0.000 0.838 45 Q CB 0.203 28.934 28.738 -0.011 0.000 0.900 45 Q HN 0.396 8.573 8.270 0.021 0.104 0.436 46 S N 0.486 116.149 115.700 -0.062 0.000 2.353 46 S HA -0.387 4.047 4.470 -0.060 0.000 0.222 46 S C 1.645 176.174 174.600 -0.119 0.000 1.035 46 S CA 3.877 62.036 58.200 -0.068 0.000 1.025 46 S CB -0.360 62.818 63.200 -0.037 0.000 0.902 46 S HN 0.368 8.548 8.310 -0.035 0.109 0.440 47 A N 1.541 124.273 122.820 -0.148 0.000 1.917 47 A HA -0.273 3.960 4.320 -0.145 0.000 0.219 47 A C 1.394 178.738 177.584 -0.399 0.000 1.182 47 A CA 2.887 54.789 52.037 -0.225 0.000 0.633 47 A CB -1.120 17.772 19.000 -0.180 0.000 0.819 47 A HN -0.613 7.475 8.150 -0.102 0.000 0.448 48 c N -0.941 117.316 118.600 -0.572 0.000 2.413 48 c HA -0.392 3.720 4.570 -0.764 0.000 0.276 48 c C 1.882 175.820 174.090 -0.253 0.000 1.248 48 c CA 2.591 58.589 56.329 -0.552 0.000 1.742 48 c CB -2.274 39.995 42.510 -0.401 0.000 2.017 48 c HN -0.446 7.470 8.230 -0.511 0.007 0.481 49 N N -0.626 117.969 118.700 -0.176 0.000 2.149 49 N HA -0.301 4.387 4.740 -0.086 0.000 0.188 49 N C 2.112 177.569 175.510 -0.088 0.000 1.019 49 N CA 3.757 56.746 53.050 -0.102 0.000 0.857 49 N CB -0.516 37.927 38.487 -0.074 0.000 0.997 49 N HN -0.413 7.765 8.380 -0.183 0.092 0.426 50 c N -1.157 117.382 118.600 -0.101 0.000 2.418 50 c HA -0.187 4.354 4.570 -0.048 0.000 0.280 50 c C 2.460 176.514 174.090 -0.061 0.000 1.223 50 c CA 4.186 60.473 56.329 -0.070 0.000 1.736 50 c CB -1.392 41.076 42.510 -0.070 0.000 2.056 50 c HN -0.546 7.502 8.230 -0.129 0.105 0.459 51 L N -2.011 119.163 121.223 -0.083 0.000 2.083 51 L HA -0.391 3.932 4.340 -0.029 0.000 0.209 51 L C 1.796 178.640 176.870 -0.042 0.000 1.083 51 L CA 3.478 58.288 54.840 -0.051 0.000 0.752 51 L CB -1.426 40.602 42.059 -0.052 0.000 0.899 51 L HN -0.509 7.646 8.230 -0.126 0.000 0.433 52 K N 0.371 120.735 120.400 -0.060 0.000 1.991 52 K HA -0.433 3.870 4.320 -0.028 0.000 0.212 52 K C 2.784 179.367 176.600 -0.028 0.000 1.049 52 K CA 3.945 60.208 56.287 -0.040 0.000 0.932 52 K CB -0.421 32.050 32.500 -0.049 0.000 0.717 52 K HN 0.174 8.367 8.250 -0.091 0.003 0.441 53 G N -2.226 106.555 108.800 -0.030 0.000 2.469 53 G HA2 -0.254 3.695 3.960 -0.019 0.000 0.220 53 G HA3 -0.254 3.694 3.960 -0.021 0.000 0.220 53 G C 1.034 175.925 174.900 -0.014 0.000 1.136 53 G CA 1.916 47.004 45.100 -0.021 0.000 0.759 53 G HN -0.122 8.144 8.290 -0.040 0.000 0.562 54 I N 1.570 122.131 120.570 -0.014 0.000 2.130 54 I HA -0.395 3.773 4.170 -0.003 0.000 0.234 54 I C 1.899 178.015 176.117 -0.002 0.000 1.067 54 I CA 3.151 64.447 61.300 -0.006 0.000 1.339 54 I CB 0.055 38.052 38.000 -0.006 0.000 1.073 54 I HN -0.668 7.437 8.210 -0.021 0.093 0.405 55 A N -0.076 122.742 122.820 -0.003 0.000 1.971 55 A HA -0.416 3.907 4.320 0.005 0.000 0.222 55 A C 2.181 179.767 177.584 0.004 0.000 1.182 55 A CA 3.230 55.268 52.037 0.002 0.000 0.649 55 A CB -1.054 17.946 19.000 -0.000 0.000 0.818 55 A HN 0.505 8.546 8.150 -0.008 0.105 0.458 56 R N -2.541 117.958 120.500 -0.002 0.000 2.170 56 R HA -0.308 4.030 4.340 -0.003 0.000 0.242 56 R C 1.510 177.808 176.300 -0.002 0.000 1.145 56 R CA 2.313 58.411 56.100 -0.004 0.000 0.984 56 R CB -0.020 30.274 30.300 -0.010 0.000 0.869 56 R HN -0.139 8.114 8.270 -0.006 0.013 0.455 57 G N -4.261 104.541 108.800 0.003 0.000 2.986 57 G HA2 0.088 4.047 3.960 -0.002 0.000 0.213 57 G HA3 0.088 4.051 3.960 0.006 0.000 0.213 57 G C -0.392 174.524 174.900 0.026 0.000 1.156 57 G CA -0.436 44.668 45.100 0.007 0.000 0.763 57 G HN -0.047 8.085 8.290 0.003 0.160 0.547 58 I N 1.668 122.257 120.570 0.031 0.000 2.347 58 I HA -0.160 4.041 4.170 0.052 0.000 0.294 58 I C 0.136 176.311 176.117 0.096 0.000 1.090 58 I CA -0.976 60.354 61.300 0.049 0.000 1.314 58 I CB -2.075 35.941 38.000 0.026 0.000 1.423 58 I HN -0.264 7.765 8.210 0.020 0.193 0.503 59 H N 9.642 128.707 119.070 -0.008 0.000 2.284 59 H HA -0.262 4.290 4.556 -0.008 0.000 0.304 59 H C 1.009 176.331 175.328 -0.010 0.000 1.069 59 H CA 2.245 58.288 56.048 -0.008 0.000 1.327 59 H CB 0.704 30.463 29.762 -0.006 0.000 1.387 59 H HN 0.129 8.509 8.280 0.167 0.000 0.498 60 N N -0.024 118.664 118.700 -0.020 0.000 3.052 60 N HA -0.001 4.666 4.740 -0.121 0.000 0.302 60 N C -0.955 174.532 175.510 -0.039 0.000 1.332 60 N CA -1.357 51.632 53.050 -0.103 0.000 1.129 60 N CB -0.404 37.986 38.487 -0.161 0.000 1.436 60 N HN -0.123 8.264 8.380 0.011 0.000 0.536 61 L N 0.036 121.257 121.223 -0.002 0.000 2.485 61 L HA -0.103 4.226 4.340 -0.020 0.000 0.275 61 L C -1.115 175.733 176.870 -0.035 0.000 1.207 61 L CA 0.549 55.381 54.840 -0.013 0.000 0.855 61 L CB 0.739 42.801 42.059 0.006 0.000 1.114 61 L HN -0.637 7.516 8.230 0.032 0.096 0.485 62 N N 4.992 123.656 118.700 -0.060 0.000 2.417 62 N HA 0.146 4.848 4.740 -0.064 0.000 0.274 62 N C -0.397 175.058 175.510 -0.091 0.000 0.987 62 N CA -0.670 52.330 53.050 -0.083 0.000 0.912 62 N CB 1.973 40.388 38.487 -0.120 0.000 1.177 62 N HN -0.125 8.216 8.380 -0.066 0.000 0.490 63 E N 6.261 126.421 120.200 -0.067 0.000 2.112 63 E HA -0.295 4.024 4.350 -0.051 0.000 0.190 63 E C 0.660 177.215 176.600 -0.075 0.000 0.979 63 E CA 2.986 59.352 56.400 -0.055 0.000 0.814 63 E CB 0.424 30.107 29.700 -0.029 0.000 0.762 63 E HN 0.515 8.843 8.360 -0.054 0.000 0.460 64 D N -0.565 119.787 120.400 -0.080 0.000 2.133 64 D HA -0.329 4.285 4.640 -0.045 0.000 0.192 64 D C 1.534 177.750 176.300 -0.140 0.000 1.001 64 D CA 3.562 57.515 54.000 -0.078 0.000 0.844 64 D CB -0.159 40.603 40.800 -0.063 0.000 0.944 64 D HN 0.169 8.518 8.370 -0.071 -0.022 0.447 65 N N -0.735 117.785 118.700 -0.300 0.000 2.173 65 N HA -0.219 4.115 4.740 -0.677 0.000 0.184 65 N C 2.093 177.373 175.510 -0.383 0.000 1.025 65 N CA 2.582 55.208 53.050 -0.706 0.000 0.852 65 N CB -0.164 37.585 38.487 -1.231 0.000 0.998 65 N HN 0.151 8.800 8.380 -0.264 -0.428 0.427 66 A N 0.291 122.968 122.820 -0.237 0.000 1.958 66 A HA -0.343 3.937 4.320 -0.067 0.000 0.221 66 A C 2.506 180.075 177.584 -0.026 0.000 1.178 66 A CA 2.932 54.915 52.037 -0.090 0.000 0.642 66 A CB -0.431 18.535 19.000 -0.057 0.000 0.816 66 A HN -0.576 7.430 8.150 -0.240 0.000 0.453 67 R N -4.367 116.114 120.500 -0.032 0.000 2.200 67 R HA -0.088 4.258 4.340 0.011 0.000 0.208 67 R C 0.713 177.028 176.300 0.026 0.000 1.033 67 R CA 1.814 57.914 56.100 0.001 0.000 1.000 67 R CB 0.239 30.535 30.300 -0.006 0.000 0.906 67 R HN 0.188 8.411 8.270 -0.062 0.010 0.462 68 S N -2.068 113.658 115.700 0.043 0.000 2.603 68 S HA 0.005 4.527 4.470 0.087 0.000 0.220 68 S C 0.530 175.245 174.600 0.193 0.000 0.967 68 S CA 1.892 60.170 58.200 0.130 0.000 0.920 68 S CB 0.278 63.614 63.200 0.226 0.000 0.773 68 S HN -0.574 7.557 8.310 -0.011 0.172 0.529 69 I N 2.552 123.221 120.570 0.165 0.000 2.141 69 I HA -0.266 4.030 4.170 0.210 0.000 0.236 69 I C -1.297 174.860 176.117 0.068 0.000 1.071 69 I CA 5.610 67.004 61.300 0.157 0.000 1.345 69 I CB -2.282 35.800 38.000 0.136 0.000 1.066 69 I HN -0.637 7.565 8.210 0.108 0.073 0.406 70 P HA -0.077 4.332 4.420 -0.018 0.000 0.215 70 P C -0.574 176.721 177.300 -0.009 0.000 1.153 70 P CA 3.954 67.051 63.100 -0.004 0.000 0.853 70 P CB -2.581 29.107 31.700 -0.020 0.000 0.788 71 P HA -0.064 4.350 4.420 -0.010 0.000 0.223 71 P C 0.349 177.652 177.300 0.004 0.000 1.151 71 P CA 1.831 64.933 63.100 0.003 0.000 0.787 71 P CB -0.385 31.322 31.700 0.012 0.000 0.788 72 K N -0.734 119.674 120.400 0.014 0.000 1.965 72 K HA -0.175 4.145 4.320 -0.001 0.000 0.214 72 K C 1.918 178.509 176.600 -0.017 0.000 1.042 72 K CA 2.313 58.600 56.287 0.000 0.000 0.950 72 K CB 0.354 32.857 32.500 0.005 0.000 0.733 72 K HN -0.502 7.739 8.250 0.031 0.028 0.441 73 c N -3.320 115.268 118.600 -0.019 0.000 2.446 73 c HA 0.004 4.557 4.570 -0.029 0.000 0.277 73 c C 0.865 174.935 174.090 -0.033 0.000 1.275 73 c CA 1.582 57.895 56.329 -0.028 0.000 1.727 73 c CB 0.420 42.914 42.510 -0.027 0.000 2.010 73 c HN -0.307 7.916 8.230 -0.011 0.000 0.486 74 G N -1.047 107.730 108.800 -0.039 0.000 2.468 74 G HA2 -0.208 3.768 3.960 -0.046 0.000 0.143 74 G HA3 -0.208 3.724 3.960 -0.046 0.000 0.143 74 G C -0.324 174.525 174.900 -0.085 0.000 1.065 74 G CA -0.097 44.972 45.100 -0.051 0.000 0.776 74 G HN -0.356 7.914 8.290 -0.034 0.000 0.486 75 V N -0.786 119.069 119.914 -0.098 0.000 2.795 75 V HA -0.048 3.946 4.120 -0.210 0.000 0.243 75 V C -0.056 175.893 176.094 -0.241 0.000 1.069 75 V CA 0.737 62.933 62.300 -0.174 0.000 1.089 75 V CB 0.721 32.474 31.823 -0.117 0.000 0.756 75 V HN -0.421 7.631 8.190 -0.068 0.097 0.471 76 N N -1.391 117.226 118.700 -0.138 0.000 2.525 76 N HA -0.444 4.254 4.740 -0.070 0.000 0.283 76 N C -1.324 174.117 175.510 -0.115 0.000 1.259 76 N CA 0.473 53.456 53.050 -0.112 0.000 0.689 76 N CB -0.212 38.213 38.487 -0.103 0.000 0.899 76 N HN -0.708 7.508 8.380 -0.092 0.109 0.541 77 L N 3.028 124.199 121.223 -0.086 0.000 2.360 77 L HA 0.377 4.702 4.340 -0.025 0.000 0.271 77 L C -0.265 176.472 176.870 -0.222 0.000 1.057 77 L CA -2.599 52.170 54.840 -0.119 0.000 0.803 77 L CB 0.694 42.708 42.059 -0.076 0.000 1.207 77 L HN -0.117 8.074 8.230 -0.066 0.000 0.445 78 P HA 0.139 4.448 4.420 -0.185 0.000 0.257 78 P C -2.332 174.790 177.300 -0.298 0.000 1.325 78 P CA 0.080 62.948 63.100 -0.387 0.000 0.850 78 P CB 0.605 32.072 31.700 -0.389 0.000 1.324 79 Y N -8.307 112.012 120.300 0.032 0.000 2.638 79 Y HA 0.214 4.772 4.550 0.014 0.000 0.334 79 Y C -2.524 173.387 175.900 0.018 0.000 1.182 79 Y CA -2.472 55.639 58.100 0.019 0.000 1.102 79 Y CB -0.272 38.196 38.460 0.013 0.000 1.343 79 Y HN -0.716 7.232 8.280 -0.387 0.099 0.463 80 T N -0.446 114.241 114.554 0.222 0.000 2.590 80 T HA 0.101 4.555 4.350 0.173 0.000 0.282 80 T C -1.076 173.672 174.700 0.081 0.000 0.989 80 T CA -2.732 59.450 62.100 0.138 0.000 1.091 80 T CB 1.391 70.304 68.868 0.075 0.000 1.460 80 T HN 0.098 8.447 8.240 0.181 0.000 0.499 81 I N 2.215 122.812 120.570 0.045 0.000 2.382 81 I HA -0.007 4.173 4.170 0.017 0.000 0.297 81 I C -1.317 174.806 176.117 0.011 0.000 1.172 81 I CA -0.583 60.728 61.300 0.019 0.000 1.825 81 I CB -3.136 34.868 38.000 0.008 0.000 1.509 81 I HN 0.274 8.510 8.210 0.042 0.000 0.842 82 S N 2.728 118.439 115.700 0.019 0.000 2.611 82 S HA 0.205 4.679 4.470 0.007 0.000 0.268 82 S C -1.484 173.126 174.600 0.018 0.000 1.156 82 S CA -1.075 57.134 58.200 0.014 0.000 0.817 82 S CB 3.352 66.561 63.200 0.015 0.000 1.122 82 S HN -0.190 8.099 8.310 0.028 0.038 0.466 83 L N 0.542 121.773 121.223 0.014 0.000 3.047 83 L HA 0.219 4.567 4.340 0.014 0.000 0.242 83 L C -0.804 176.076 176.870 0.017 0.000 1.315 83 L CA -0.042 54.806 54.840 0.013 0.000 1.042 83 L CB -0.641 41.422 42.059 0.007 0.000 1.420 83 L HN 0.228 8.465 8.230 0.011 0.000 0.517 84 N N -0.987 117.728 118.700 0.025 0.000 2.351 84 N HA 0.055 4.806 4.740 0.019 0.000 0.254 84 N C -1.178 174.353 175.510 0.035 0.000 1.241 84 N CA 0.210 53.274 53.050 0.024 0.000 0.883 84 N CB 0.360 38.859 38.487 0.020 0.000 1.202 84 N HN 0.063 8.397 8.380 0.031 0.065 0.512 85 I N -5.556 115.041 120.570 0.045 0.000 3.191 85 I HA 0.320 4.521 4.170 0.052 0.000 0.313 85 I C -1.697 174.453 176.117 0.055 0.000 1.193 85 I CA -1.984 59.354 61.300 0.063 0.000 0.968 85 I CB 2.687 40.755 38.000 0.114 0.000 1.262 85 I HN -0.903 7.274 8.210 0.041 0.057 0.456 86 D N 0.634 121.071 120.400 0.061 0.000 2.463 86 D HA 0.134 4.794 4.640 0.033 0.000 0.237 86 D C 0.064 176.401 176.300 0.061 0.000 1.013 86 D CA 0.744 54.772 54.000 0.047 0.000 0.910 86 D CB 0.944 41.765 40.800 0.036 0.000 1.080 86 D HN 0.254 8.665 8.370 0.068 0.000 0.498 87 c N -2.569 116.095 118.600 0.106 0.000 4.326 87 c HA -0.285 4.419 4.570 0.223 0.000 0.284 87 c C 0.403 174.543 174.090 0.083 0.000 1.419 87 c CA 0.536 56.957 56.329 0.154 0.000 1.920 87 c CB -2.283 40.306 42.510 0.131 0.000 1.306 87 c HN 0.540 8.835 8.230 0.109 0.000 0.786 88 S N -1.865 113.868 115.700 0.054 0.000 2.387 88 S HA -0.212 4.275 4.470 0.028 0.000 0.221 88 S C 0.481 175.099 174.600 0.029 0.000 1.041 88 S CA 2.197 60.417 58.200 0.033 0.000 0.959 88 S CB 0.249 63.462 63.200 0.023 0.000 0.843 88 S HN -0.152 8.137 8.310 0.053 0.052 0.488 89 R N 1.168 121.685 120.500 0.029 0.000 2.865 89 R HA 0.287 4.636 4.340 0.015 0.000 0.370 89 R C -1.910 174.400 176.300 0.016 0.000 1.168 89 R CA -0.488 55.623 56.100 0.018 0.000 1.058 89 R CB -0.111 30.196 30.300 0.013 0.000 1.419 89 R HN 0.063 8.353 8.270 0.033 0.000 0.580 90 V N 0.000 119.929 119.914 0.025 0.000 2.409 90 V HA 0.000 4.114 4.120 -0.010 0.000 0.244 90 V CA 0.000 62.302 62.300 0.003 0.000 1.235 90 V CB 0.000 31.831 31.823 0.014 0.000 1.184 90 V HN 0.000 8.158 8.190 0.042 0.057 0.556