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 1g47_6_A DATA FIRST_RESID 1 DATA SEQUENCE MANALASATC ERCKGGFAPA EKIVNSNGEL YHEQCFVCAQ CFQQFPEGLF DATA SEQUENCE YEFEGRKYCE HDFQMLFAPC 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 4.481 4.480 0.001 0.000 0.000 1 M C 0.000 176.301 176.300 0.001 0.000 0.000 1 M CA 0.000 55.301 55.300 0.002 0.000 0.000 1 M CB 0.000 32.601 32.600 0.002 0.000 0.000 2 A N -0.394 122.427 122.820 0.001 0.000 1.649 2 A HA 0.202 4.523 4.320 0.001 0.000 0.176 2 A C -0.947 176.638 177.584 0.001 0.000 1.524 2 A CA -0.287 51.751 52.037 0.001 0.000 1.448 2 A CB 0.473 19.474 19.000 0.001 0.000 1.334 2 A HN 0.078 8.229 8.150 0.002 0.000 0.693 3 N N -0.338 118.363 118.700 0.001 0.000 2.466 3 N HA 0.151 4.892 4.740 0.001 0.000 0.294 3 N C -0.099 175.412 175.510 0.002 0.000 1.129 3 N CA -0.665 52.386 53.050 0.001 0.000 0.931 3 N CB 1.094 39.581 38.487 0.001 0.000 1.193 3 N HN -0.119 8.261 8.380 0.001 0.000 0.500 4 A N 1.510 124.332 122.820 0.003 0.000 2.712 4 A HA 0.010 4.333 4.320 0.004 0.000 0.211 4 A C -0.169 177.419 177.584 0.006 0.000 1.877 4 A CA 0.232 52.272 52.037 0.004 0.000 0.686 4 A CB 0.212 19.214 19.000 0.004 0.000 1.308 4 A HN 0.156 8.308 8.150 0.002 0.000 0.498 5 L N -2.293 118.934 121.223 0.007 0.000 3.746 5 L HA -0.321 4.026 4.340 0.012 0.000 0.542 5 L C -0.186 176.693 176.870 0.016 0.000 1.268 5 L CA -0.359 54.487 54.840 0.010 0.000 0.818 5 L CB -1.095 40.967 42.059 0.006 0.000 1.472 5 L HN -0.114 8.120 8.230 0.006 0.000 0.843 6 A N -1.114 121.717 122.820 0.018 0.000 1.825 6 A HA -0.082 4.250 4.320 0.019 0.000 0.214 6 A C 0.577 178.183 177.584 0.037 0.000 1.206 6 A CA 1.155 53.205 52.037 0.022 0.000 0.609 6 A CB 0.379 19.390 19.000 0.018 0.000 0.851 6 A HN -0.017 8.142 8.150 0.016 0.000 0.445 7 S N -2.006 113.723 115.700 0.049 0.000 2.584 7 S HA 0.007 4.535 4.470 0.098 0.000 0.282 7 S C -1.087 173.580 174.600 0.111 0.000 1.138 7 S CA 0.007 58.261 58.200 0.090 0.000 0.987 7 S CB 1.401 64.655 63.200 0.090 0.000 1.137 7 S HN -0.435 7.898 8.310 0.039 0.000 0.457 8 A N 5.217 128.146 122.820 0.183 0.000 2.292 8 A HA 0.262 4.640 4.320 0.097 0.000 0.265 8 A C -1.208 176.486 177.584 0.183 0.000 1.133 8 A CA -0.142 52.019 52.037 0.207 0.000 0.807 8 A CB 0.983 20.134 19.000 0.252 0.000 1.102 8 A HN 0.254 8.514 8.150 0.183 0.000 0.502 9 T N -6.174 108.361 114.554 -0.032 0.000 2.924 9 T HA 0.217 4.064 4.350 -1.022 -0.111 0.291 9 T C -0.390 173.853 174.700 -0.763 0.000 1.045 9 T CA -1.886 59.856 62.100 -0.597 0.000 1.015 9 T CB 2.545 71.232 68.868 -0.302 0.000 1.103 9 T HN -0.153 8.114 8.240 0.044 0.000 0.496 10 C N 2.131 120.720 119.300 -1.185 0.000 2.745 10 C HA -0.169 4.306 4.460 0.025 0.000 0.387 10 C C 1.096 175.978 174.990 -0.180 0.000 1.312 10 C CA 1.528 60.285 59.018 -0.436 0.000 2.204 10 C CB 1.691 29.316 27.740 -0.192 0.000 2.686 10 C HN 0.115 7.516 8.230 -1.261 0.072 0.705 11 E N 4.157 124.267 120.200 -0.151 0.000 2.008 11 E HA -0.230 4.036 4.350 -0.140 0.000 0.191 11 E C 1.528 178.087 176.600 -0.067 0.000 0.986 11 E CA 2.679 58.988 56.400 -0.153 0.000 0.807 11 E CB 0.103 29.640 29.700 -0.271 0.000 0.766 11 E HN 0.090 8.346 8.360 -0.172 0.000 0.450 12 R N -1.008 119.487 120.500 -0.008 0.000 2.075 12 R HA -0.060 4.287 4.340 0.012 0.000 0.226 12 R C 1.206 177.512 176.300 0.009 0.000 1.114 12 R CA 1.462 57.580 56.100 0.030 0.000 0.972 12 R CB 0.653 31.017 30.300 0.106 0.000 0.869 12 R HN 0.457 8.729 8.270 0.004 0.000 0.437 13 C N -3.251 116.065 119.300 0.027 0.000 2.533 13 C HA 0.001 4.458 4.460 -0.005 0.000 0.272 13 C C -0.855 174.103 174.990 -0.053 0.000 1.371 13 C CA -0.209 58.813 59.018 0.007 0.000 1.758 13 C CB 1.150 28.924 27.740 0.058 0.000 1.972 13 C HN -0.310 7.957 8.230 0.062 0.000 0.522 14 K N -1.716 118.621 120.400 -0.105 0.000 3.096 14 K HA -0.378 4.004 4.320 -0.238 -0.205 0.266 14 K C -0.682 175.787 176.600 -0.218 0.000 1.043 14 K CA 0.387 56.567 56.287 -0.179 0.000 0.758 14 K CB -2.968 29.463 32.500 -0.116 0.000 1.260 14 K HN -0.253 7.846 8.250 -0.094 0.095 0.481 15 G N -3.016 105.636 108.800 -0.248 0.000 2.320 15 G HA2 0.090 3.969 3.960 -0.135 0.000 0.300 15 G HA3 0.090 4.061 3.960 0.017 0.000 0.300 15 G C -0.881 173.766 174.900 -0.421 0.000 1.126 15 G CA -0.640 44.358 45.100 -0.171 0.000 0.896 15 G HN -0.545 7.626 8.290 -0.231 -0.019 0.436 16 G N 4.508 113.164 108.800 -0.239 0.000 2.369 16 G HA2 -0.155 3.859 3.960 -0.260 0.000 0.287 16 G HA3 -0.155 3.762 3.960 -0.071 0.000 0.287 16 G C -0.677 174.224 174.900 0.001 0.000 1.009 16 G CA 0.039 45.036 45.100 -0.172 0.000 1.393 16 G HN 0.162 8.363 8.290 -0.148 0.000 0.432 17 F N 3.695 123.669 119.950 0.040 0.000 2.544 17 F HA 0.390 4.983 4.527 0.109 0.000 0.378 17 F C -2.347 173.454 175.800 0.002 0.000 1.112 17 F CA -3.058 54.972 58.000 0.050 0.000 1.115 17 F CB 0.103 39.083 39.000 -0.032 0.000 1.436 17 F HN -0.560 7.515 8.300 -0.374 0.000 0.496 18 A N -3.197 119.759 122.820 0.228 0.000 1.920 18 A HA 0.080 4.407 4.320 0.011 0.000 0.204 18 A C -2.559 175.017 177.584 -0.014 0.000 1.850 18 A CA 0.492 52.565 52.037 0.061 0.000 1.593 18 A CB -0.909 18.144 19.000 0.088 0.000 1.470 18 A HN 0.232 8.511 8.150 0.215 0.000 0.377 19 P HA 0.091 4.512 4.420 0.001 0.000 0.268 19 P C -0.136 177.152 177.300 -0.020 0.000 1.208 19 P CA -0.617 62.489 63.100 0.011 0.000 0.777 19 P CB 0.207 31.931 31.700 0.040 0.000 0.875 20 A N 0.985 123.791 122.820 -0.024 0.000 2.178 20 A HA -0.191 4.185 4.320 -0.067 -0.096 0.218 20 A C 1.070 178.649 177.584 -0.009 0.000 1.157 20 A CA 2.053 54.069 52.037 -0.035 0.000 0.689 20 A CB -0.239 18.745 19.000 -0.026 0.000 0.787 20 A HN 0.378 8.519 8.150 -0.016 0.000 0.465 21 E N -2.862 117.349 120.200 0.018 0.000 2.086 21 E HA -0.139 4.231 4.350 0.034 0.000 0.190 21 E C 0.830 177.486 176.600 0.094 0.000 0.975 21 E CA 2.385 58.812 56.400 0.045 0.000 0.813 21 E CB -0.107 29.621 29.700 0.046 0.000 0.768 21 E HN 0.199 8.500 8.360 0.018 0.070 0.457 22 K N -3.669 116.806 120.400 0.125 0.000 2.202 22 K HA 0.018 4.755 4.320 0.370 -0.195 0.201 22 K C 0.365 177.048 176.600 0.137 0.000 1.051 22 K CA 0.995 57.453 56.287 0.284 0.000 0.977 22 K CB 0.905 33.620 32.500 0.359 0.000 0.792 22 K HN -0.825 7.480 8.250 0.092 0.000 0.469 23 I N 0.166 120.663 120.570 -0.122 0.000 2.496 23 I HA -0.142 3.251 4.170 -1.296 0.000 0.285 23 I C -1.780 174.135 176.117 -0.337 0.000 1.080 23 I CA -0.242 60.688 61.300 -0.617 0.000 1.404 23 I CB 0.569 38.212 38.000 -0.594 0.000 1.403 23 I HN 0.197 8.268 8.210 -0.047 0.111 0.539 24 V N 6.292 126.003 119.914 -0.339 0.000 2.509 24 V HA 0.221 4.323 4.120 -0.029 0.000 0.289 24 V C -2.368 173.755 176.094 0.049 0.000 1.026 24 V CA -1.239 61.048 62.300 -0.022 0.000 0.872 24 V CB 2.324 34.280 31.823 0.222 0.000 1.017 24 V HN -0.028 7.796 8.190 -0.609 0.000 0.436 25 N N 7.638 126.353 118.700 0.025 0.000 2.492 25 N HA 0.645 5.632 4.740 0.130 -0.169 0.289 25 N C -1.088 174.535 175.510 0.189 0.000 1.133 25 N CA -0.851 52.255 53.050 0.094 0.000 0.961 25 N CB 2.215 40.692 38.487 -0.017 0.000 1.186 25 N HN 0.245 8.612 8.380 -0.021 0.000 0.493 26 S N 3.617 119.500 115.700 0.306 0.000 2.592 26 S HA 0.173 4.695 4.470 0.086 0.000 0.275 26 S C -0.785 173.915 174.600 0.167 0.000 1.169 26 S CA 0.135 58.433 58.200 0.164 0.000 0.958 26 S CB 2.482 65.694 63.200 0.020 0.000 1.095 26 S HN 0.450 9.032 8.310 0.453 0.000 0.471 27 N N 2.510 121.239 118.700 0.049 0.000 2.857 27 N HA -0.335 4.382 4.740 -0.038 0.000 0.242 27 N C -0.115 175.434 175.510 0.065 0.000 0.983 27 N CA 2.279 55.341 53.050 0.020 0.000 0.934 27 N CB -0.098 38.397 38.487 0.013 0.000 1.115 27 N HN 0.687 9.073 8.380 0.010 0.000 0.593 28 G N -5.960 102.889 108.800 0.082 0.000 2.481 28 G HA2 -0.266 3.736 3.960 0.026 0.000 0.200 28 G HA3 -0.266 3.720 3.960 0.044 0.000 0.200 28 G C -1.195 173.719 174.900 0.024 0.000 1.012 28 G CA -0.339 44.788 45.100 0.046 0.000 0.676 28 G HN -0.072 8.167 8.290 0.105 0.114 0.488 29 E N 0.360 120.589 120.200 0.049 0.000 2.351 29 E HA 0.078 4.331 4.350 -0.162 0.000 0.255 29 E C -2.030 174.344 176.600 -0.378 0.000 1.188 29 E CA -0.586 55.702 56.400 -0.187 0.000 0.940 29 E CB 1.530 31.055 29.700 -0.290 0.000 1.094 29 E HN -0.598 7.799 8.360 0.159 0.059 0.474 30 L N -1.678 119.150 121.223 -0.659 0.000 2.346 30 L HA 0.459 4.738 4.340 -0.293 -0.115 0.274 30 L C -0.608 175.785 176.870 -0.794 0.000 1.007 30 L CA -1.338 53.207 54.840 -0.490 0.000 0.818 30 L CB 0.249 42.245 42.059 -0.104 0.000 1.284 30 L HN 0.251 8.119 8.230 -0.604 0.000 0.424 31 Y N -2.256 117.934 120.300 -0.184 0.000 2.655 31 Y HA 0.551 5.074 4.550 -0.046 0.000 0.336 31 Y C -0.920 174.976 175.900 -0.007 0.000 1.154 31 Y CA -2.035 55.945 58.100 -0.201 0.000 1.055 31 Y CB 3.080 40.961 38.460 -0.965 0.000 1.295 31 Y HN 1.087 9.238 8.280 -0.012 0.122 0.465 32 H N -1.272 118.034 119.070 0.392 0.000 2.580 32 H HA 0.422 5.406 4.556 0.358 -0.213 0.324 32 H C 1.544 177.104 175.328 0.386 0.000 1.436 32 H CA -2.142 54.126 56.048 0.367 0.000 1.464 32 H CB 2.997 32.927 29.762 0.280 0.000 1.752 32 H HN 0.137 8.676 8.280 0.433 0.000 0.726 33 E N -1.558 118.893 120.200 0.418 0.000 2.482 33 E HA -0.105 4.352 4.350 0.179 0.000 0.196 33 E C 0.033 176.737 176.600 0.173 0.000 1.047 33 E CA 2.298 58.829 56.400 0.219 0.000 0.869 33 E CB -0.200 29.573 29.700 0.122 0.000 0.836 33 E HN 0.542 9.166 8.360 0.442 0.000 0.520 34 Q N -3.988 115.961 119.800 0.249 0.000 2.632 34 Q HA 0.238 4.657 4.340 0.131 0.000 0.352 34 Q C -1.502 174.627 176.000 0.216 0.000 0.821 34 Q CA -0.293 55.611 55.803 0.168 0.000 1.060 34 Q CB -0.183 28.605 28.738 0.083 0.000 1.429 34 Q HN -0.135 8.269 8.270 0.344 0.072 0.391 35 C N -1.839 117.663 119.300 0.337 0.000 4.111 35 C HA 0.193 4.782 4.460 0.216 0.000 0.443 35 C C -0.346 174.814 174.990 0.283 0.000 1.586 35 C CA -0.079 59.111 59.018 0.287 0.000 2.085 35 C CB 2.389 30.326 27.740 0.330 0.000 3.126 35 C HN -0.168 8.352 8.230 0.484 0.000 0.684 36 F N 2.818 122.770 119.950 0.002 0.000 2.477 36 F HA -0.213 4.346 4.527 0.053 0.000 0.392 36 F C -0.683 175.138 175.800 0.034 0.000 1.028 36 F CA 1.937 59.783 58.000 -0.257 0.000 1.069 36 F CB -0.585 37.695 39.000 -1.200 0.000 0.970 36 F HN -0.327 8.386 8.300 0.688 0.000 0.540 37 V N -3.358 116.887 119.914 0.552 0.000 3.103 37 V HA 0.514 5.175 4.120 0.638 -0.158 0.318 37 V C -1.086 175.395 176.094 0.646 0.000 1.114 37 V CA -3.566 59.101 62.300 0.612 0.000 1.020 37 V CB 3.393 35.469 31.823 0.422 0.000 1.085 37 V HN -0.457 8.031 8.190 0.497 0.000 0.446 38 C N -0.161 119.404 119.300 0.442 0.000 2.325 38 C HA 0.053 4.666 4.460 0.064 -0.114 0.347 38 C C 1.092 176.100 174.990 0.029 0.000 1.263 38 C CA -1.023 58.102 59.018 0.179 0.000 1.806 38 C CB -0.496 27.381 27.740 0.228 0.000 2.405 38 C HN 0.006 8.492 8.230 0.443 0.010 0.537 39 A N 9.454 132.211 122.820 -0.104 0.000 2.234 39 A HA -0.226 4.203 4.320 0.181 0.000 0.216 39 A C 0.183 177.624 177.584 -0.238 0.000 1.167 39 A CA 2.498 54.500 52.037 -0.059 0.000 0.698 39 A CB -0.177 18.711 19.000 -0.187 0.000 0.779 39 A HN 1.068 8.916 8.150 -0.276 0.136 0.475 40 Q N -2.807 116.781 119.800 -0.352 0.000 2.530 40 Q HA 0.009 4.105 4.340 -0.407 0.000 0.198 40 Q C 0.735 176.188 176.000 -0.911 0.000 0.956 40 Q CA 0.974 56.513 55.803 -0.439 0.000 0.870 40 Q CB 1.328 30.056 28.738 -0.017 0.000 1.050 40 Q HN -0.169 7.896 8.270 -0.185 0.094 0.604 41 C N -4.163 114.869 119.300 -0.446 0.000 2.618 41 C HA 0.239 4.493 4.460 -0.342 0.000 0.264 41 C C 0.271 175.116 174.990 -0.243 0.000 1.334 41 C CA -0.663 58.143 59.018 -0.353 0.000 1.731 41 C CB 0.987 28.586 27.740 -0.234 0.000 1.852 41 C HN -0.362 7.813 8.230 -0.091 0.000 0.566 42 F N -2.997 117.045 119.950 0.154 0.000 3.069 42 F HA -0.469 4.279 4.527 0.170 -0.118 0.285 42 F C -1.022 174.879 175.800 0.168 0.000 0.827 42 F CA 0.770 58.860 58.000 0.149 0.000 1.108 42 F CB -3.457 35.601 39.000 0.097 0.000 1.252 42 F HN 0.055 7.859 8.300 -0.577 0.150 0.483 43 Q N 0.830 120.795 119.800 0.274 0.000 2.286 43 Q HA -0.122 4.327 4.340 0.182 0.000 0.267 43 Q C -0.145 176.064 176.000 0.348 0.000 1.028 43 Q CA 0.367 56.318 55.803 0.246 0.000 0.901 43 Q CB 0.678 29.541 28.738 0.207 0.000 1.183 43 Q HN -0.631 7.716 8.270 0.205 0.046 0.392 44 Q N 4.807 124.750 119.800 0.238 0.000 2.299 44 Q HA 0.455 5.221 4.340 0.351 -0.215 0.246 44 Q C -0.459 175.646 176.000 0.174 0.000 0.935 44 Q CA -0.686 55.264 55.803 0.245 0.000 0.887 44 Q CB 1.691 30.521 28.738 0.153 0.000 1.223 44 Q HN 0.276 8.643 8.270 0.161 0.000 0.439 45 F N 2.424 122.425 119.950 0.085 0.000 2.539 45 F HA 0.410 4.979 4.527 0.071 0.000 0.328 45 F C -1.967 173.771 175.800 -0.103 0.000 1.148 45 F CA -2.895 55.112 58.000 0.012 0.000 0.940 45 F CB 3.255 42.290 39.000 0.059 0.000 1.194 45 F HN 0.351 8.787 8.300 0.226 0.000 0.438 46 P HA 0.012 4.460 4.420 0.047 0.000 0.239 46 P C -0.367 176.957 177.300 0.039 0.000 1.184 46 P CA 0.326 63.468 63.100 0.070 0.000 0.760 46 P CB -0.016 31.707 31.700 0.037 0.000 0.884 47 E N -1.890 118.378 120.200 0.113 0.000 2.209 47 E HA -0.284 4.046 4.350 -0.033 0.000 0.196 47 E C 0.839 177.237 176.600 -0.337 0.000 0.993 47 E CA 0.838 57.178 56.400 -0.101 0.000 0.819 47 E CB -0.308 29.252 29.700 -0.233 0.000 0.745 47 E HN -0.281 8.208 8.360 0.409 0.117 0.477 48 G N -1.623 106.859 108.800 -0.529 0.000 2.234 48 G HA2 -0.384 3.329 3.960 -0.597 0.000 0.260 48 G HA3 -0.384 3.311 3.960 -0.441 0.000 0.260 48 G C -1.422 172.524 174.900 -1.591 0.000 0.987 48 G CA 0.797 45.446 45.100 -0.753 0.000 0.625 48 G HN -0.311 7.674 8.290 -0.445 0.038 0.532 49 L N -1.363 119.042 121.223 -1.363 0.000 2.691 49 L HA 0.133 3.446 4.340 -1.710 0.000 0.239 49 L C -1.518 175.062 176.870 -0.483 0.000 1.062 49 L CA -0.843 53.330 54.840 -1.113 0.000 1.002 49 L CB 0.565 42.273 42.059 -0.585 0.000 1.232 49 L HN -0.644 6.911 8.230 -0.935 0.115 0.542 50 F N 0.800 120.477 119.950 -0.456 0.000 2.329 50 F HA 0.198 4.727 4.527 -0.498 -0.300 0.251 50 F C -0.880 174.683 175.800 -0.394 0.000 1.245 50 F CA -2.291 55.471 58.000 -0.397 0.000 1.021 50 F CB -0.142 38.664 39.000 -0.324 0.000 0.998 50 F HN -0.403 7.604 8.300 -0.489 0.000 0.576 51 Y N -1.181 119.020 120.300 -0.164 0.000 2.525 51 Y HA 0.205 4.581 4.550 -0.289 0.000 0.365 51 Y C -1.816 174.003 175.900 -0.134 0.000 0.929 51 Y CA -1.587 56.300 58.100 -0.356 0.000 1.196 51 Y CB 0.529 38.540 38.460 -0.749 0.000 1.232 51 Y HN -0.428 7.350 8.280 -0.837 0.000 0.613 52 E N -0.501 119.853 120.200 0.257 0.000 2.371 52 E HA -0.033 4.526 4.350 0.192 -0.094 0.257 52 E C -1.069 175.735 176.600 0.340 0.000 1.134 52 E CA -0.823 55.755 56.400 0.298 0.000 0.919 52 E CB 0.713 30.564 29.700 0.251 0.000 1.025 52 E HN -0.123 8.480 8.360 0.405 0.000 0.438 53 F N -2.396 117.652 119.950 0.165 0.000 2.692 53 F HA 0.273 5.025 4.527 0.195 -0.108 0.320 53 F C -1.134 174.760 175.800 0.157 0.000 1.123 53 F CA -1.253 56.863 58.000 0.195 0.000 0.961 53 F CB 5.485 44.656 39.000 0.285 0.000 1.383 53 F HN -0.419 8.075 8.300 0.324 0.000 0.483 54 E N 1.270 121.664 120.200 0.324 0.000 2.324 54 E HA -0.064 4.481 4.350 0.164 -0.097 0.271 54 E C 0.565 177.297 176.600 0.220 0.000 1.028 54 E CA 0.770 57.300 56.400 0.216 0.000 0.890 54 E CB -0.351 29.450 29.700 0.169 0.000 1.004 54 E HN 0.141 8.789 8.360 0.374 -0.063 0.431 55 G N 5.481 114.372 108.800 0.151 0.000 2.212 55 G HA2 -0.400 3.610 3.960 0.083 0.000 0.266 55 G HA3 -0.400 3.628 3.960 0.113 0.000 0.266 55 G C -1.323 173.642 174.900 0.107 0.000 0.978 55 G CA 0.250 45.418 45.100 0.113 0.000 0.632 55 G HN 0.724 9.094 8.290 0.132 0.000 0.537 56 R N -2.303 118.276 120.500 0.132 0.000 3.006 56 R HA 0.269 4.603 4.340 -0.011 0.000 0.261 56 R C -2.494 173.786 176.300 -0.034 0.000 1.113 56 R CA -1.396 54.709 56.100 0.008 0.000 0.973 56 R CB 2.365 32.655 30.300 -0.016 0.000 1.341 56 R HN -0.501 7.680 8.270 0.198 0.207 0.437 57 K N -2.080 118.058 120.400 -0.437 0.000 2.610 57 K HA 0.140 4.446 4.320 -0.015 0.005 0.267 57 K C -2.675 173.435 176.600 -0.817 0.000 0.943 57 K CA -0.337 55.778 56.287 -0.287 0.000 0.862 57 K CB 2.410 34.981 32.500 0.118 0.000 1.376 57 K HN -0.112 7.600 8.250 -0.895 0.000 0.412 58 Y N -2.013 118.221 120.300 -0.111 0.000 2.562 58 Y HA 0.377 4.836 4.550 -0.151 0.000 0.345 58 Y C -0.827 174.557 175.900 -0.860 0.000 1.045 58 Y CA -0.874 57.076 58.100 -0.250 0.000 1.028 58 Y CB 4.583 43.046 38.460 0.006 0.000 1.297 58 Y HN -0.159 7.909 8.280 -0.186 0.100 0.463 59 C N -0.894 118.188 119.300 -0.363 0.000 2.604 59 C HA 0.412 4.168 4.460 -1.175 0.000 0.416 59 C C 0.256 175.252 174.990 0.010 0.000 1.566 59 C CA -3.578 55.235 59.018 -0.343 0.000 1.812 59 C CB 3.179 31.192 27.740 0.454 0.000 2.028 59 C HN 0.388 8.624 8.230 0.010 0.000 0.489 60 E N 0.750 120.997 120.200 0.078 0.000 2.463 60 E HA -0.442 3.979 4.350 0.118 0.000 0.201 60 E C 1.191 177.870 176.600 0.131 0.000 1.045 60 E CA 2.890 59.349 56.400 0.099 0.000 0.872 60 E CB -0.238 29.491 29.700 0.048 0.000 0.797 60 E HN 0.610 8.991 8.360 0.034 0.000 0.538 61 H N -0.968 118.172 119.070 0.117 0.000 2.273 61 H HA -0.125 4.444 4.556 0.021 0.000 0.311 61 H C 1.412 176.710 175.328 -0.050 0.000 1.057 61 H CA 3.274 59.350 56.048 0.048 0.000 1.360 61 H CB 0.344 30.163 29.762 0.095 0.000 1.414 61 H HN -0.788 7.593 8.280 0.318 0.089 0.516 62 D N 0.112 119.848 120.400 -1.106 0.000 2.123 62 D HA -0.342 3.549 4.640 -1.248 0.000 0.196 62 D C 2.171 178.098 176.300 -0.622 0.000 0.992 62 D CA 4.135 57.557 54.000 -0.963 0.000 0.833 62 D CB -0.086 40.464 40.800 -0.416 0.000 0.954 62 D HN -0.335 7.654 8.370 -0.635 0.000 0.455 63 F N -1.947 117.681 119.950 -0.536 0.000 2.146 63 F HA -0.308 3.819 4.527 -0.667 0.000 0.298 63 F C 1.067 176.545 175.800 -0.537 0.000 1.096 63 F CA 3.904 61.555 58.000 -0.582 0.000 1.275 63 F CB 0.548 39.168 39.000 -0.633 0.000 1.008 63 F HN -0.457 7.782 8.300 -0.092 0.005 0.480 64 Q N -1.534 118.086 119.800 -0.300 0.000 2.369 64 Q HA -0.294 3.798 4.340 -0.414 0.000 0.206 64 Q C 1.808 177.136 176.000 -1.119 0.000 0.963 64 Q CA 2.120 57.613 55.803 -0.516 0.000 0.894 64 Q CB -0.776 27.785 28.738 -0.294 0.000 0.965 64 Q HN -0.529 7.523 8.270 -0.185 0.107 0.475 65 M N -0.920 118.201 119.600 -0.799 0.000 2.175 65 M HA -0.222 3.793 4.480 -0.775 0.000 0.264 65 M C 0.853 176.775 176.300 -0.631 0.000 1.063 65 M CA 2.305 57.172 55.300 -0.720 0.000 1.119 65 M CB 0.112 32.434 32.600 -0.464 0.000 1.377 65 M HN -0.207 7.557 8.290 -0.617 0.155 0.415 66 L N -4.485 116.376 121.223 -0.602 0.000 2.395 66 L HA -0.163 4.019 4.340 -0.263 0.000 0.218 66 L C 0.154 176.914 176.870 -0.183 0.000 1.130 66 L CA 0.229 54.822 54.840 -0.410 0.000 0.826 66 L CB 0.200 41.870 42.059 -0.648 0.000 0.941 66 L HN -0.858 6.851 8.230 -0.691 0.107 0.451 67 F N -5.048 114.770 119.950 -0.220 0.000 2.983 67 F HA -0.421 4.095 4.527 -0.076 -0.035 0.288 67 F C -0.766 174.963 175.800 -0.118 0.000 0.980 67 F CA 0.405 58.332 58.000 -0.122 0.000 0.965 67 F CB -2.716 36.229 39.000 -0.091 0.000 0.967 67 F HN -0.612 7.122 8.300 -0.749 0.117 0.800 68 A N -0.265 122.518 122.820 -0.062 0.000 2.646 68 A HA 0.439 4.778 4.320 0.032 0.000 0.312 68 A C -2.375 175.282 177.584 0.123 0.000 1.245 68 A CA -2.581 49.442 52.037 -0.023 0.000 0.755 68 A CB 0.632 19.522 19.000 -0.184 0.000 1.132 68 A HN -0.599 7.437 8.150 -0.190 0.000 0.458 69 P HA -0.013 4.568 4.420 0.268 0.000 0.231 69 P C -0.733 176.725 177.300 0.263 0.000 1.158 69 P CA 0.637 63.867 63.100 0.217 0.000 0.763 69 P CB 0.046 31.837 31.700 0.151 0.000 0.805 70 C N 0.000 119.440 119.300 0.234 0.000 2.653 70 C HA 0.000 4.571 4.460 0.186 0.000 0.325 70 C CA 0.000 59.159 59.018 0.236 0.000 1.963 70 C CB 0.000 27.839 27.740 0.165 0.000 2.134 70 C HN 0.000 8.247 8.230 0.180 0.092 0.568