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 2j4m_1_A DATA FIRST_RESID 1 DATA SEQUENCE AMAcWAQSQG YNccNNPSST KVEYTDASGQ WGVQNGQWcG IDYSYGQNQG DATA SEQUENCE NEScTGNGSY PccNTcQATY TDGDGDWAFE NGNWcGIKNS cKQQPQNNNQ 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 A HA 0.000 4.007 4.320 -0.521 0.000 0.244 1 A C 0.000 177.055 177.584 -0.882 0.000 1.274 1 A CA 0.000 51.784 52.037 -0.422 0.000 0.836 1 A CB 0.000 19.026 19.000 0.044 0.000 0.831 2 M N -2.210 116.716 119.600 -1.122 0.000 2.596 2 M HA 0.107 4.148 4.480 -0.732 0.000 0.152 2 M C -2.485 173.534 176.300 -0.468 0.000 0.955 2 M CA 1.084 55.962 55.300 -0.703 0.000 0.820 2 M CB 1.891 34.331 32.600 -0.268 0.000 3.088 2 M HN -0.514 7.196 8.290 -0.966 0.000 0.358 3 A N 3.998 126.570 122.820 -0.414 0.000 2.639 3 A HA 0.304 4.567 4.320 -0.094 0.000 0.221 3 A C -0.838 176.760 177.584 0.024 0.000 0.879 3 A CA -0.341 51.621 52.037 -0.126 0.000 1.189 3 A CB 0.007 18.936 19.000 -0.118 0.000 1.231 3 A HN -0.257 7.565 8.150 -0.546 0.000 0.457 4 c N -0.540 118.089 118.600 0.049 0.000 2.676 4 c HA 0.123 4.835 4.570 -0.151 -0.233 0.416 4 c C 1.467 175.468 174.090 -0.149 0.000 1.299 4 c CA -2.105 54.148 56.329 -0.127 0.000 2.048 4 c CB -0.271 42.103 42.510 -0.227 0.000 2.713 4 c HN -0.456 7.818 8.230 0.073 0.000 0.624 5 W N -0.116 121.151 121.300 -0.054 0.000 2.800 5 W HA -0.132 4.515 4.660 -0.022 0.000 0.249 5 W C -0.516 175.962 176.519 -0.069 0.000 1.294 5 W CA 0.830 58.137 57.345 -0.063 0.000 1.402 5 W CB -0.741 28.660 29.460 -0.099 0.000 1.126 5 W HN 0.325 8.493 8.180 -0.826 -0.483 0.652 6 A N -0.957 121.588 122.820 -0.458 0.000 1.968 6 A HA -0.234 4.156 4.320 0.118 0.000 0.217 6 A C 1.449 179.106 177.584 0.122 0.000 1.169 6 A CA 1.781 53.666 52.037 -0.253 0.000 0.638 6 A CB -0.039 18.501 19.000 -0.767 0.000 0.812 6 A HN 0.034 7.520 8.150 -1.022 0.051 0.446 7 Q N -2.319 117.504 119.800 0.038 0.000 2.226 7 Q HA -0.299 4.284 4.340 0.133 -0.162 0.204 7 Q C 2.039 178.110 176.000 0.117 0.000 0.975 7 Q CA 2.317 58.176 55.803 0.093 0.000 0.866 7 Q CB -1.020 27.745 28.738 0.044 0.000 0.915 7 Q HN -0.340 7.883 8.270 -0.079 0.000 0.440 8 S N -1.274 114.506 115.700 0.134 0.000 2.419 8 S HA -0.274 4.256 4.470 0.099 0.000 0.235 8 S C 1.407 176.095 174.600 0.147 0.000 1.019 8 S CA 2.140 60.420 58.200 0.134 0.000 0.982 8 S CB -0.247 63.047 63.200 0.156 0.000 0.789 8 S HN -0.022 8.343 8.310 0.135 0.025 0.490 9 Q N -2.617 117.307 119.800 0.207 0.000 2.373 9 Q HA 0.028 4.461 4.340 0.156 0.000 0.210 9 Q C 1.002 177.091 176.000 0.149 0.000 0.913 9 Q CA 0.425 56.352 55.803 0.206 0.000 0.911 9 Q CB 1.513 30.447 28.738 0.326 0.000 1.040 9 Q HN -0.496 7.767 8.270 0.250 0.157 0.521 10 G N -4.098 104.794 108.800 0.154 0.000 3.033 10 G HA2 -0.214 3.743 3.960 -0.005 0.000 0.208 10 G HA3 -0.214 3.771 3.960 0.042 0.000 0.208 10 G C -0.520 174.404 174.900 0.041 0.000 1.006 10 G CA -0.292 44.840 45.100 0.054 0.000 0.808 10 G HN -0.535 7.770 8.290 0.204 0.108 0.499 11 Y N 1.097 121.461 120.300 0.108 0.000 2.153 11 Y HA -0.150 4.465 4.550 0.108 0.000 0.383 11 Y C -0.746 175.197 175.900 0.072 0.000 1.281 11 Y CA 0.772 58.945 58.100 0.122 0.000 1.804 11 Y CB 0.811 39.420 38.460 0.249 0.000 1.546 11 Y HN -0.640 7.888 8.280 0.413 0.000 0.694 12 N N -3.456 115.424 118.700 0.300 0.000 2.381 12 N HA 0.199 5.003 4.740 0.108 0.000 0.294 12 N C -1.749 173.807 175.510 0.077 0.000 1.216 12 N CA -1.066 52.074 53.050 0.150 0.000 0.803 12 N CB 2.344 40.913 38.487 0.137 0.000 1.372 12 N HN 0.026 8.689 8.380 0.472 0.000 0.500 13 c N -0.389 118.242 118.600 0.051 0.000 2.539 13 c HA 0.014 4.512 4.570 -0.121 0.000 0.392 13 c C 0.192 174.269 174.090 -0.022 0.000 1.269 13 c CA 0.103 56.438 56.329 0.009 0.000 2.250 13 c CB -0.243 42.411 42.510 0.240 0.000 2.584 13 c HN 0.118 8.395 8.230 0.078 0.000 0.589 14 c N 5.899 124.411 118.600 -0.147 0.000 2.223 14 c HA 0.068 4.611 4.570 -0.046 0.000 0.324 14 c C -0.539 173.424 174.090 -0.212 0.000 1.196 14 c CA -0.122 56.134 56.329 -0.123 0.000 1.628 14 c CB -1.482 40.966 42.510 -0.104 0.000 2.229 14 c HN 0.282 8.364 8.230 -0.248 0.000 0.486 15 N N 7.916 126.542 118.700 -0.124 0.000 2.329 15 N HA -0.284 4.332 4.740 -0.206 0.000 0.237 15 N C -0.837 174.591 175.510 -0.137 0.000 1.258 15 N CA 0.772 53.745 53.050 -0.128 0.000 0.866 15 N CB 0.842 39.317 38.487 -0.020 0.000 1.102 15 N HN 0.197 8.546 8.380 -0.051 0.000 0.440 16 N N -4.352 114.268 118.700 -0.133 0.000 2.705 16 N HA -0.240 4.459 4.740 -0.068 0.000 0.255 16 N C -1.055 174.410 175.510 -0.074 0.000 1.008 16 N CA 0.804 53.805 53.050 -0.080 0.000 0.742 16 N CB -1.724 36.740 38.487 -0.037 0.000 0.906 16 N HN 0.560 8.859 8.380 -0.134 0.000 0.541 17 P HA -0.073 4.315 4.420 -0.054 0.000 0.225 17 P C 1.234 178.662 177.300 0.213 0.000 1.148 17 P CA 1.998 65.078 63.100 -0.033 0.000 0.779 17 P CB -0.093 31.502 31.700 -0.175 0.000 0.780 18 S N -4.084 111.686 115.700 0.117 0.000 2.603 18 S HA -0.116 4.302 4.470 -0.086 0.000 0.220 18 S C 0.063 174.648 174.600 -0.025 0.000 0.967 18 S CA 0.895 59.096 58.200 0.001 0.000 0.920 18 S CB -0.595 62.565 63.200 -0.067 0.000 0.773 18 S HN 0.132 8.405 8.310 0.035 0.059 0.529 19 S N -0.564 115.147 115.700 0.019 0.000 3.093 19 S HA 0.189 4.661 4.470 0.003 0.000 0.251 19 S C -1.047 173.569 174.600 0.028 0.000 0.905 19 S CA -0.066 58.140 58.200 0.010 0.000 1.124 19 S CB 0.931 64.127 63.200 -0.006 0.000 1.124 19 S HN -0.354 7.789 8.310 0.035 0.189 0.574 20 T N 3.938 118.527 114.554 0.058 0.000 2.907 20 T HA 0.143 4.715 4.350 0.035 -0.201 0.284 20 T C -0.828 173.922 174.700 0.083 0.000 1.004 20 T CA 0.665 62.799 62.100 0.056 0.000 1.063 20 T CB 1.514 70.409 68.868 0.044 0.000 0.992 20 T HN -0.782 7.513 8.240 0.093 0.000 0.483 21 K N 6.463 126.910 120.400 0.078 0.000 2.267 21 K HA 0.172 4.547 4.320 0.092 0.000 0.282 21 K C -1.030 175.657 176.600 0.145 0.000 1.078 21 K CA -0.995 55.349 56.287 0.095 0.000 0.903 21 K CB 0.305 32.848 32.500 0.072 0.000 1.111 21 K HN 0.465 8.752 8.250 0.061 0.000 0.475 22 V N 8.254 128.265 119.914 0.161 0.000 2.322 22 V HA 0.051 4.530 4.120 0.263 -0.201 0.258 22 V C 0.325 176.551 176.094 0.219 0.000 1.074 22 V CA -0.812 61.617 62.300 0.214 0.000 0.909 22 V CB -0.838 31.101 31.823 0.194 0.000 1.090 22 V HN 0.490 8.764 8.190 0.140 0.000 0.486 23 E N 6.321 126.688 120.200 0.278 0.000 2.489 23 E HA -0.059 4.394 4.350 0.172 0.000 0.193 23 E C -1.121 175.650 176.600 0.284 0.000 1.057 23 E CA 0.370 56.919 56.400 0.249 0.000 0.866 23 E CB 0.196 30.053 29.700 0.263 0.000 0.916 23 E HN 0.287 8.851 8.360 0.339 0.000 0.500 24 Y N 0.330 120.754 120.300 0.206 0.000 2.492 24 Y HA 0.158 4.773 4.550 0.107 0.000 0.346 24 Y C -2.501 173.546 175.900 0.244 0.000 0.997 24 Y CA -0.202 57.997 58.100 0.164 0.000 1.025 24 Y CB 3.409 41.904 38.460 0.058 0.000 1.263 24 Y HN -0.633 7.819 8.280 0.423 0.081 0.454 25 T N 6.239 120.860 114.554 0.112 0.000 3.291 25 T HA 0.521 5.399 4.350 0.517 -0.217 0.344 25 T C -1.792 172.956 174.700 0.080 0.000 1.293 25 T CA -0.485 61.761 62.100 0.242 0.000 1.108 25 T CB 2.434 71.375 68.868 0.123 0.000 1.231 25 T HN 0.108 8.012 8.240 -0.560 0.000 0.474 26 D N 5.630 126.173 120.400 0.240 0.000 3.703 26 D HA 0.239 4.905 4.640 0.043 0.000 0.315 26 D C -1.321 175.049 176.300 0.117 0.000 1.464 26 D CA -1.242 52.844 54.000 0.143 0.000 0.982 26 D CB 1.704 42.633 40.800 0.213 0.000 1.391 26 D HN -0.161 8.430 8.370 0.369 0.000 0.625 27 A N -0.988 121.886 122.820 0.091 0.000 2.259 27 A HA 0.128 4.449 4.320 0.001 0.000 0.208 27 A C 0.333 177.937 177.584 0.034 0.000 1.201 27 A CA 1.567 53.626 52.037 0.035 0.000 0.824 27 A CB -0.713 18.299 19.000 0.020 0.000 0.838 27 A HN 0.077 8.286 8.150 0.098 0.000 0.485 28 S N -2.968 112.817 115.700 0.143 0.000 2.497 28 S HA 0.086 4.592 4.470 0.060 0.000 0.218 28 S C -0.080 174.439 174.600 -0.136 0.000 1.023 28 S CA -0.245 58.065 58.200 0.183 0.000 0.913 28 S CB 1.066 64.583 63.200 0.529 0.000 0.800 28 S HN -0.127 8.232 8.310 0.241 0.096 0.505 29 G N -1.017 107.751 108.800 -0.053 0.000 2.315 29 G HA2 -0.137 2.995 3.960 -1.380 0.000 0.296 29 G HA3 -0.137 3.575 3.960 -0.414 0.000 0.296 29 G C -2.789 172.098 174.900 -0.022 0.000 1.289 29 G CA -0.666 44.166 45.100 -0.447 0.000 0.996 29 G HN -0.998 7.412 8.290 0.200 0.000 0.487 30 Q N 0.312 120.115 119.800 0.005 0.000 2.256 30 Q HA 0.365 5.000 4.340 0.257 -0.141 0.254 30 Q C -0.406 175.501 176.000 -0.155 0.000 0.916 30 Q CA -0.275 55.579 55.803 0.085 0.000 0.932 30 Q CB 1.766 30.560 28.738 0.093 0.000 1.207 30 Q HN 0.279 8.617 8.270 0.113 0.000 0.426 31 W N 1.860 123.265 121.300 0.175 0.000 2.864 31 W HA 0.255 4.902 4.660 -0.022 0.000 0.343 31 W C -1.204 175.437 176.519 0.204 0.000 1.109 31 W CA -1.445 55.928 57.345 0.047 0.000 1.192 31 W CB 3.322 32.635 29.460 -0.246 0.000 1.426 31 W HN 0.677 9.198 8.180 0.567 0.000 0.529 32 G N -2.741 106.379 108.800 0.534 0.000 2.632 32 G HA2 0.414 4.726 3.960 0.310 0.000 0.292 32 G HA3 0.414 4.774 3.960 0.667 0.000 0.292 32 G C -2.864 172.285 174.900 0.416 0.000 1.465 32 G CA -0.182 45.230 45.100 0.520 0.000 0.824 32 G HN 0.046 8.630 8.290 0.490 0.000 0.509 33 V N 1.004 120.956 119.914 0.062 0.000 2.368 33 V HA 0.139 4.265 4.120 -0.266 -0.166 0.266 33 V C -0.193 175.835 176.094 -0.110 0.000 1.045 33 V CA -1.366 60.771 62.300 -0.270 0.000 0.899 33 V CB -0.118 31.321 31.823 -0.640 0.000 1.006 33 V HN 0.302 8.547 8.190 0.093 0.000 0.470 34 Q N 8.711 128.475 119.800 -0.061 0.000 2.337 34 Q HA 0.331 4.647 4.340 -0.041 0.000 0.266 34 Q C -0.457 175.512 176.000 -0.050 0.000 1.023 34 Q CA -1.131 54.648 55.803 -0.040 0.000 0.829 34 Q CB 3.291 32.020 28.738 -0.015 0.000 1.306 34 Q HN 0.129 8.376 8.270 -0.039 0.000 0.449 35 N N 5.150 123.822 118.700 -0.047 0.000 2.693 35 N HA -0.341 4.376 4.740 -0.038 0.000 0.249 35 N C -0.508 174.967 175.510 -0.059 0.000 1.119 35 N CA 0.221 53.246 53.050 -0.042 0.000 0.717 35 N CB -1.379 37.094 38.487 -0.024 0.000 1.071 35 N HN 0.742 9.097 8.380 -0.042 0.000 0.555 36 G N -5.569 103.173 108.800 -0.096 0.000 2.256 36 G HA2 -0.432 3.470 3.960 -0.097 0.000 0.272 36 G HA3 -0.432 3.421 3.960 -0.177 0.000 0.272 36 G C -1.290 173.530 174.900 -0.133 0.000 1.076 36 G CA -0.075 44.947 45.100 -0.129 0.000 0.882 36 G HN 0.408 8.599 8.290 -0.106 0.036 0.497 37 Q N -2.459 117.254 119.800 -0.145 0.000 2.327 37 Q HA 0.063 4.353 4.340 -0.083 0.000 0.265 37 Q C -1.749 174.251 176.000 -0.001 0.000 0.993 37 Q CA -1.722 54.040 55.803 -0.068 0.000 0.885 37 Q CB 3.235 31.980 28.738 0.011 0.000 1.379 37 Q HN -0.542 7.552 8.270 -0.159 0.081 0.408 38 W N 3.095 124.464 121.300 0.116 0.000 2.210 38 W HA -0.194 4.541 4.660 0.126 0.000 0.330 38 W C -0.057 176.576 176.519 0.189 0.000 1.334 38 W CA 0.757 58.208 57.345 0.178 0.000 1.227 38 W CB 0.787 30.444 29.460 0.328 0.000 1.178 38 W HN 0.305 8.601 8.180 0.193 0.000 0.560 39 c N -1.220 117.674 118.600 0.490 0.000 3.279 39 c HA 0.662 5.490 4.570 0.210 -0.132 0.386 39 c C -0.539 173.531 174.090 -0.033 0.000 1.081 39 c CA -1.366 55.073 56.329 0.184 0.000 1.192 39 c CB 2.254 44.814 42.510 0.084 0.000 1.552 39 c HN -0.002 8.624 8.230 0.660 0.000 0.559 40 G N 0.083 108.624 108.800 -0.432 0.000 2.606 40 G HA2 0.306 3.223 3.960 -1.738 0.000 0.252 40 G HA3 0.306 3.962 3.960 -0.749 -0.145 0.252 40 G C -2.128 172.392 174.900 -0.634 0.000 1.206 40 G CA -0.303 44.250 45.100 -0.912 0.000 0.861 40 G HN 0.024 8.053 8.290 -0.435 0.000 0.561 41 I N 0.520 120.794 120.570 -0.494 0.000 2.282 41 I HA 0.019 4.002 4.170 -0.312 0.000 0.290 41 I C -1.368 174.456 176.117 -0.487 0.000 1.090 41 I CA -0.394 60.691 61.300 -0.358 0.000 1.231 41 I CB 0.030 37.926 38.000 -0.174 0.000 1.434 41 I HN -0.038 7.907 8.210 -0.440 0.000 0.487 42 D N 8.583 128.691 120.400 -0.487 0.000 2.464 42 D HA 0.274 4.739 4.640 -0.292 0.000 0.243 42 D C -0.134 176.029 176.300 -0.228 0.000 1.104 42 D CA -1.355 52.435 54.000 -0.350 0.000 0.883 42 D CB 1.196 41.839 40.800 -0.261 0.000 1.050 42 D HN 0.098 8.187 8.370 -0.469 0.000 0.524 43 Y N 2.012 122.301 120.300 -0.019 0.000 2.483 43 Y HA -0.253 4.248 4.550 -0.082 0.000 0.291 43 Y C 0.209 176.112 175.900 0.005 0.000 1.143 43 Y CA 0.658 58.737 58.100 -0.034 0.000 1.289 43 Y CB -0.396 38.054 38.460 -0.017 0.000 0.983 43 Y HN 0.180 7.990 8.280 -0.784 0.000 0.556 44 S N -2.977 112.814 115.700 0.151 0.000 2.422 44 S HA 0.142 4.704 4.470 0.154 0.000 0.226 44 S C -1.028 173.690 174.600 0.197 0.000 1.242 44 S CA -1.005 57.284 58.200 0.149 0.000 1.231 44 S CB 0.080 63.334 63.200 0.091 0.000 1.067 44 S HN -0.420 7.892 8.310 0.094 0.054 0.462 45 Y N -0.064 120.228 120.300 -0.014 0.000 2.547 45 Y HA 0.041 4.707 4.550 -0.029 -0.134 0.325 45 Y C -0.520 175.367 175.900 -0.022 0.000 1.165 45 Y CA -2.813 55.264 58.100 -0.038 0.000 1.300 45 Y CB -1.531 36.873 38.460 -0.093 0.000 1.126 45 Y HN -0.727 7.802 8.280 0.414 0.000 0.513 46 G N -0.433 108.390 108.800 0.039 0.000 2.638 46 G HA2 -0.253 3.569 3.960 -0.230 0.000 0.269 46 G HA3 -0.253 3.684 3.960 -0.037 0.000 0.269 46 G C -1.360 173.498 174.900 -0.070 0.000 1.141 46 G CA -0.163 44.875 45.100 -0.103 0.000 1.081 46 G HN -0.221 8.040 8.290 0.141 0.114 0.527 47 Q N -1.129 118.726 119.800 0.091 0.000 2.293 47 Q HA 0.147 4.565 4.340 0.130 0.000 0.216 47 Q C -0.764 175.266 176.000 0.050 0.000 1.003 47 Q CA -1.418 54.459 55.803 0.122 0.000 0.995 47 Q CB 2.221 31.067 28.738 0.179 0.000 1.172 47 Q HN -0.080 8.255 8.270 0.109 0.000 0.518 48 N N 0.343 119.071 118.700 0.047 0.000 2.483 48 N HA 0.013 4.760 4.740 0.013 0.000 0.269 48 N C 0.473 175.993 175.510 0.017 0.000 1.209 48 N CA -0.068 52.995 53.050 0.023 0.000 0.969 48 N CB 0.376 38.875 38.487 0.020 0.000 1.173 48 N HN 0.213 8.632 8.380 0.065 0.000 0.475 49 Q N 2.275 122.079 119.800 0.007 0.000 2.320 49 Q HA 0.029 4.586 4.340 0.001 -0.216 0.201 49 Q C 0.763 176.762 176.000 -0.000 0.000 0.910 49 Q CA 0.437 56.241 55.803 0.001 0.000 0.946 49 Q CB -0.711 28.025 28.738 -0.003 0.000 1.062 49 Q HN 0.477 8.855 8.270 0.005 -0.105 0.503 50 G N 0.410 109.211 108.800 0.003 0.000 2.501 50 G HA2 -0.280 3.681 3.960 0.003 0.000 0.220 50 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.220 50 G C -0.148 174.751 174.900 -0.002 0.000 1.114 50 G CA 0.126 45.227 45.100 0.001 0.000 0.757 50 G HN -0.021 8.258 8.290 0.006 0.014 0.559 51 N N -3.499 115.199 118.700 -0.003 0.000 3.022 51 N HA -0.304 4.430 4.740 -0.011 0.000 0.246 51 N C -0.392 175.114 175.510 -0.008 0.000 1.119 51 N CA 0.475 53.521 53.050 -0.008 0.000 0.681 51 N CB -1.951 36.530 38.487 -0.010 0.000 1.037 51 N HN -0.294 8.021 8.380 -0.000 0.065 0.561 52 E N -2.268 117.931 120.200 -0.003 0.000 2.216 52 E HA -0.096 4.252 4.350 -0.005 0.000 0.192 52 E C -0.536 176.056 176.600 -0.013 0.000 0.988 52 E CA 1.546 57.944 56.400 -0.004 0.000 0.834 52 E CB 0.525 30.229 29.700 0.006 0.000 0.772 52 E HN 0.558 8.919 8.360 0.002 0.000 0.479 53 S N -4.664 111.025 115.700 -0.018 0.000 2.843 53 S HA 0.126 4.573 4.470 -0.039 0.000 0.301 53 S C -2.251 172.323 174.600 -0.044 0.000 1.206 53 S CA -1.189 56.989 58.200 -0.036 0.000 0.875 53 S CB 1.191 64.366 63.200 -0.043 0.000 1.248 53 S HN -0.708 7.569 8.310 -0.012 0.026 0.555 54 c N -1.642 116.918 118.600 -0.067 0.000 3.318 54 c HA 0.409 5.039 4.570 -0.073 -0.104 0.322 54 c C -1.673 172.344 174.090 -0.122 0.000 1.398 54 c CA -1.667 54.614 56.329 -0.080 0.000 1.339 54 c CB 3.195 45.669 42.510 -0.060 0.000 1.668 54 c HN 0.600 8.778 8.230 -0.086 0.000 0.462 55 T N 2.324 116.774 114.554 -0.173 0.000 2.902 55 T HA 0.127 4.346 4.350 -0.218 0.000 0.280 55 T C 0.614 175.169 174.700 -0.242 0.000 0.992 55 T CA 0.526 62.449 62.100 -0.296 0.000 1.015 55 T CB 1.224 69.762 68.868 -0.551 0.000 1.044 55 T HN 0.183 8.218 8.240 -0.166 0.105 0.520 56 G N 2.084 110.749 108.800 -0.224 0.000 2.153 56 G HA2 -0.411 3.922 3.960 0.620 0.000 0.252 56 G HA3 -0.411 4.076 3.960 0.878 0.000 0.252 56 G C 0.757 175.793 174.900 0.228 0.000 0.994 56 G CA 1.108 46.435 45.100 0.379 0.000 0.698 56 G HN 0.642 8.741 8.290 -0.319 0.000 0.521 57 N N -0.096 118.600 118.700 -0.007 0.000 2.521 57 N HA -0.049 4.684 4.740 -0.012 0.000 0.188 57 N C 0.848 176.294 175.510 -0.107 0.000 1.146 57 N CA 0.867 53.867 53.050 -0.084 0.000 0.893 57 N CB -0.004 38.361 38.487 -0.203 0.000 0.975 57 N HN 0.163 8.436 8.380 -0.100 0.048 0.451 58 G N -3.240 105.533 108.800 -0.045 0.000 3.088 58 G HA2 0.112 4.114 3.960 0.070 0.000 0.217 58 G HA3 0.112 4.042 3.960 -0.051 0.000 0.217 58 G C -0.988 173.867 174.900 -0.075 0.000 1.159 58 G CA 0.155 45.243 45.100 -0.021 0.000 0.760 58 G HN 0.146 8.375 8.290 0.050 0.091 0.550 59 S N -0.911 114.691 115.700 -0.165 0.000 5.433 59 S HA 0.022 4.367 4.470 -0.207 0.000 0.146 59 S C -0.701 173.740 174.600 -0.266 0.000 1.105 59 S CA 0.157 58.144 58.200 -0.356 0.000 1.385 59 S CB 1.055 63.780 63.200 -0.792 0.000 1.966 59 S HN -0.433 7.766 8.310 -0.083 0.060 0.575 60 Y N 1.222 121.632 120.300 0.184 0.000 2.436 60 Y HA 0.446 5.086 4.550 0.149 0.000 0.336 60 Y C -2.392 173.600 175.900 0.153 0.000 1.318 60 Y CA -3.146 55.067 58.100 0.189 0.000 1.493 60 Y CB -1.847 36.779 38.460 0.278 0.000 1.547 60 Y HN -0.705 7.161 8.280 -0.689 0.000 0.549 61 P HA 0.184 4.679 4.420 0.126 0.000 0.284 61 P C -0.953 176.448 177.300 0.168 0.000 1.292 61 P CA -1.123 62.083 63.100 0.176 0.000 0.800 61 P CB 1.607 33.382 31.700 0.124 0.000 1.188 62 c N -2.849 115.802 118.600 0.086 0.000 2.604 62 c HA -0.026 4.582 4.570 0.063 0.000 0.396 62 c C 1.321 175.434 174.090 0.039 0.000 1.282 62 c CA 0.884 57.244 56.329 0.052 0.000 2.292 62 c CB -0.255 42.261 42.510 0.011 0.000 2.633 62 c HN 0.102 8.369 8.230 0.061 0.000 0.620 63 c N 1.513 120.127 118.600 0.024 0.000 2.611 63 c HA -0.058 4.506 4.570 -0.010 0.000 0.283 63 c C 0.546 174.623 174.090 -0.021 0.000 1.340 63 c CA 0.939 57.268 56.329 0.000 0.000 1.716 63 c CB 0.627 43.144 42.510 0.013 0.000 2.134 63 c HN 0.560 8.800 8.230 0.016 0.000 0.526 64 N N -5.167 113.520 118.700 -0.021 0.000 2.993 64 N HA -0.256 4.470 4.740 -0.023 0.000 0.207 64 N C -2.037 173.459 175.510 -0.024 0.000 0.916 64 N CA 1.127 54.163 53.050 -0.024 0.000 1.033 64 N CB -0.637 37.836 38.487 -0.025 0.000 1.028 64 N HN 0.303 8.671 8.380 -0.020 0.000 0.565 65 T N -1.110 113.430 114.554 -0.023 0.000 2.859 65 T HA 0.215 4.555 4.350 -0.018 0.000 0.281 65 T C -0.736 173.955 174.700 -0.015 0.000 1.005 65 T CA -0.838 61.251 62.100 -0.018 0.000 1.025 65 T CB 1.393 70.252 68.868 -0.016 0.000 0.977 65 T HN -0.323 7.840 8.240 -0.022 0.064 0.458 66 c N 5.715 124.309 118.600 -0.012 0.000 2.293 66 c HA 0.104 4.662 4.570 -0.020 0.000 0.380 66 c C -0.455 173.635 174.090 -0.001 0.000 1.343 66 c CA -1.558 54.764 56.329 -0.012 0.000 1.754 66 c CB -2.798 39.706 42.510 -0.010 0.000 2.265 66 c HN 0.219 8.443 8.230 -0.010 0.000 0.579 67 Q N 1.816 121.621 119.800 0.008 0.000 2.558 67 Q HA 0.082 4.437 4.340 0.025 0.000 0.252 67 Q C -1.868 174.158 176.000 0.044 0.000 1.015 67 Q CA -0.755 55.064 55.803 0.027 0.000 0.720 67 Q CB 0.686 29.443 28.738 0.033 0.000 1.215 67 Q HN -0.779 7.385 8.270 0.005 0.109 0.500 68 A N 7.758 130.598 122.820 0.034 0.000 2.666 68 A HA 0.127 4.537 4.320 0.036 -0.069 0.312 68 A C -0.137 177.505 177.584 0.096 0.000 1.471 68 A CA -0.556 51.504 52.037 0.037 0.000 1.134 68 A CB -0.785 18.208 19.000 -0.012 0.000 1.129 68 A HN 0.437 8.600 8.150 0.023 0.000 0.539 69 T N 4.698 119.349 114.554 0.162 0.000 2.929 69 T HA -0.249 4.204 4.350 0.171 0.000 0.271 69 T C -0.465 174.419 174.700 0.307 0.000 1.085 69 T CA 1.867 64.103 62.100 0.228 0.000 1.125 69 T CB 0.546 69.592 68.868 0.297 0.000 0.874 69 T HN -0.057 8.284 8.240 0.169 0.000 0.494 70 Y N -3.648 116.789 120.300 0.227 0.000 2.482 70 Y HA 0.230 4.862 4.550 0.136 0.000 0.334 70 Y C -3.270 172.814 175.900 0.307 0.000 1.091 70 Y CA -1.750 56.465 58.100 0.192 0.000 1.027 70 Y CB 2.209 40.730 38.460 0.102 0.000 1.306 70 Y HN -0.186 8.143 8.280 0.154 0.044 0.446 71 T N 5.898 120.709 114.554 0.428 0.000 2.829 71 T HA 0.364 5.094 4.350 0.472 -0.096 0.280 71 T C -1.476 173.535 174.700 0.519 0.000 0.999 71 T CA -0.851 61.499 62.100 0.417 0.000 0.983 71 T CB 1.953 70.946 68.868 0.209 0.000 0.968 71 T HN 0.158 8.639 8.240 0.400 0.000 0.446 72 D N 4.565 125.358 120.400 0.656 0.000 2.712 72 D HA 0.330 5.132 4.640 0.270 0.000 0.252 72 D C 1.371 177.877 176.300 0.344 0.000 1.123 72 D CA -1.481 52.780 54.000 0.435 0.000 1.109 72 D CB 2.711 43.706 40.800 0.324 0.000 1.313 72 D HN 0.675 9.591 8.370 0.908 0.000 0.629 73 G N -1.690 107.243 108.800 0.222 0.000 2.776 73 G HA2 -0.109 3.883 3.960 0.052 0.000 0.209 73 G HA3 -0.109 3.905 3.960 0.090 0.000 0.209 73 G C -0.472 174.533 174.900 0.175 0.000 1.145 73 G CA 1.107 46.284 45.100 0.128 0.000 0.791 73 G HN 0.196 8.588 8.290 0.169 0.000 0.530 74 D N -0.665 119.956 120.400 0.369 0.000 2.469 74 D HA 0.034 4.808 4.640 0.222 0.000 0.215 74 D C -0.643 175.785 176.300 0.214 0.000 1.154 74 D CA -0.031 54.186 54.000 0.362 0.000 0.832 74 D CB 1.263 42.431 40.800 0.612 0.000 1.008 74 D HN -0.313 8.299 8.370 0.552 0.090 0.506 75 G N -1.271 107.640 108.800 0.184 0.000 2.297 75 G HA2 -0.226 3.633 3.960 -0.169 0.000 0.209 75 G HA3 -0.226 3.745 3.960 0.018 0.000 0.209 75 G C -2.809 171.996 174.900 -0.158 0.000 1.267 75 G CA -0.708 44.366 45.100 -0.042 0.000 1.127 75 G HN -0.498 7.810 8.290 0.302 0.163 0.498 76 D N 1.514 121.695 120.400 -0.364 0.000 2.387 76 D HA 0.142 4.736 4.640 -0.076 0.000 0.251 76 D C -0.179 175.629 176.300 -0.819 0.000 1.141 76 D CA -0.132 53.670 54.000 -0.330 0.000 0.987 76 D CB 1.637 42.331 40.800 -0.176 0.000 1.116 76 D HN 0.121 8.291 8.370 -0.335 0.000 0.491 77 W N -4.344 116.718 121.300 -0.397 0.000 3.213 77 W HA 0.084 4.584 4.660 -0.268 0.000 0.318 77 W C -2.393 173.937 176.519 -0.316 0.000 1.248 77 W CA -0.407 56.603 57.345 -0.559 0.000 1.187 77 W CB 4.455 32.987 29.460 -1.546 0.000 1.403 77 W HN 0.432 8.507 8.180 -0.175 0.000 0.556 78 A N -1.568 121.371 122.820 0.199 0.000 2.564 78 A HA 0.380 4.886 4.320 0.311 0.000 0.288 78 A C -3.104 174.717 177.584 0.394 0.000 1.164 78 A CA -1.388 50.810 52.037 0.268 0.000 0.712 78 A CB 3.750 22.822 19.000 0.120 0.000 1.303 78 A HN 0.591 8.902 8.150 0.267 0.000 0.418 79 F N 0.083 120.054 119.950 0.036 0.000 2.500 79 F HA 0.634 5.184 4.527 -0.237 -0.166 0.349 79 F C -1.923 173.765 175.800 -0.187 0.000 1.127 79 F CA -1.614 56.235 58.000 -0.252 0.000 0.998 79 F CB 2.368 40.919 39.000 -0.748 0.000 1.237 79 F HN 0.355 8.808 8.300 0.254 0.000 0.439 80 E N 6.375 126.224 120.200 -0.585 0.000 2.393 80 E HA 0.408 4.481 4.350 -0.463 0.000 0.273 80 E C -1.290 174.978 176.600 -0.553 0.000 0.918 80 E CA -2.100 54.014 56.400 -0.476 0.000 0.773 80 E CB 3.201 32.775 29.700 -0.211 0.000 1.275 80 E HN -0.046 8.014 8.360 -0.500 0.000 0.451 81 N N 1.610 120.072 118.700 -0.397 0.000 2.708 81 N HA -0.308 4.299 4.740 -0.222 0.000 0.251 81 N C -0.789 174.486 175.510 -0.392 0.000 1.123 81 N CA 0.802 53.671 53.050 -0.301 0.000 0.739 81 N CB -1.228 37.141 38.487 -0.197 0.000 1.113 81 N HN 0.728 8.918 8.380 -0.318 0.000 0.561 82 G N -4.333 104.039 108.800 -0.713 0.000 2.246 82 G HA2 -0.392 3.412 3.960 -0.259 0.000 0.273 82 G HA3 -0.392 3.041 3.960 -0.879 0.000 0.273 82 G C -1.717 172.855 174.900 -0.545 0.000 1.055 82 G CA 0.143 44.846 45.100 -0.661 0.000 0.851 82 G HN 0.275 7.986 8.290 -0.888 0.046 0.500 83 N N -3.209 114.939 118.700 -0.919 0.000 2.371 83 N HA 0.066 4.849 4.740 0.071 0.000 0.280 83 N C -1.379 174.068 175.510 -0.105 0.000 1.084 83 N CA -1.195 51.719 53.050 -0.226 0.000 0.892 83 N CB 2.311 40.748 38.487 -0.083 0.000 1.653 83 N HN -0.430 6.961 8.380 -1.487 0.097 0.480 84 W N 1.283 122.753 121.300 0.284 0.000 2.666 84 W HA 0.015 4.928 4.660 0.423 0.000 0.365 84 W C 0.212 176.720 176.519 -0.019 0.000 1.224 84 W CA -0.260 57.170 57.345 0.142 0.000 1.515 84 W CB -1.247 28.082 29.460 -0.217 0.000 1.562 84 W HN 0.160 8.550 8.180 0.350 0.000 0.455 85 c N 2.057 120.860 118.600 0.339 0.000 2.423 85 c HA 0.933 5.857 4.570 0.402 -0.113 0.378 85 c C -0.437 173.894 174.090 0.403 0.000 1.244 85 c CA -2.752 53.771 56.329 0.323 0.000 1.978 85 c CB 2.867 45.469 42.510 0.154 0.000 2.252 85 c HN -0.212 8.209 8.230 0.317 0.000 0.526 86 G N -2.231 106.719 108.800 0.251 0.000 2.388 86 G HA2 0.415 4.303 3.960 -0.306 0.000 0.330 86 G HA3 0.415 4.317 3.960 -0.095 0.000 0.330 86 G C -2.021 172.789 174.900 -0.150 0.000 1.142 86 G CA -1.647 43.402 45.100 -0.086 0.000 0.908 86 G HN -0.272 8.152 8.290 0.222 0.000 0.473 87 I N 3.304 123.728 120.570 -0.244 0.000 2.752 87 I HA -0.221 3.896 4.170 -0.088 0.000 0.289 87 I C 0.611 176.643 176.117 -0.140 0.000 1.197 87 I CA 0.181 61.387 61.300 -0.156 0.000 1.432 87 I CB 0.338 38.241 38.000 -0.162 0.000 1.359 87 I HN -0.391 7.587 8.210 -0.386 0.000 0.571 88 K N 7.494 127.844 120.400 -0.082 0.000 2.380 88 K HA -0.212 4.068 4.320 -0.068 0.000 0.267 88 K C 1.233 177.797 176.600 -0.060 0.000 0.990 88 K CA 0.569 56.818 56.287 -0.064 0.000 0.946 88 K CB -0.225 32.251 32.500 -0.041 0.000 0.937 88 K HN 0.427 8.638 8.250 -0.064 0.000 0.491 89 N N 1.919 120.591 118.700 -0.046 0.000 2.443 89 N HA -0.252 4.470 4.740 -0.031 0.000 0.184 89 N C 1.177 176.677 175.510 -0.017 0.000 1.037 89 N CA 2.312 55.346 53.050 -0.026 0.000 0.896 89 N CB -0.171 38.310 38.487 -0.010 0.000 0.959 89 N HN 0.275 8.628 8.380 -0.045 0.000 0.442 90 S N -1.829 113.859 115.700 -0.020 0.000 2.478 90 S HA 0.007 4.471 4.470 -0.009 0.001 0.222 90 S C 0.274 174.863 174.600 -0.017 0.000 1.008 90 S CA 1.554 59.745 58.200 -0.015 0.000 0.928 90 S CB 0.185 63.377 63.200 -0.014 0.000 0.781 90 S HN 0.000 8.232 8.310 -0.026 0.063 0.518 91 c N 1.793 120.378 118.600 -0.025 0.000 2.874 91 c HA 0.080 4.639 4.570 -0.018 0.000 0.523 91 c C -0.554 173.519 174.090 -0.027 0.000 1.234 91 c CA -0.584 55.730 56.329 -0.025 0.000 1.485 91 c CB -3.114 39.378 42.510 -0.030 0.000 1.916 91 c HN -0.324 7.760 8.230 -0.032 0.127 0.630 92 K N -1.428 118.960 120.400 -0.019 0.000 2.703 92 K HA 0.104 4.413 4.320 -0.019 0.000 0.196 92 K C -0.591 176.004 176.600 -0.009 0.000 1.457 92 K CA 0.217 56.495 56.287 -0.016 0.000 1.115 92 K CB 1.238 33.729 32.500 -0.016 0.000 1.661 92 K HN -0.215 7.951 8.250 -0.015 0.075 0.552 93 Q N -1.285 118.510 119.800 -0.007 0.000 2.313 93 Q HA 0.187 4.524 4.340 -0.004 0.000 0.260 93 Q C -1.487 174.510 176.000 -0.005 0.000 0.972 93 Q CA -0.350 55.450 55.803 -0.005 0.000 0.886 93 Q CB 3.146 31.881 28.738 -0.006 0.000 1.373 93 Q HN -0.333 7.932 8.270 -0.008 0.000 0.416 94 Q N 0.821 120.619 119.800 -0.004 0.000 1.990 94 Q HA -0.125 4.212 4.340 -0.004 0.000 0.200 94 Q C -0.343 175.654 176.000 -0.004 0.000 0.980 94 Q CA 2.337 58.137 55.803 -0.004 0.000 0.832 94 Q CB -0.829 27.907 28.738 -0.003 0.000 0.897 94 Q HN 0.292 8.559 8.270 -0.004 0.000 0.427 95 P HA 0.089 4.506 4.420 -0.005 0.000 0.237 95 P C -1.600 175.695 177.300 -0.007 0.000 1.701 95 P CA -0.637 62.460 63.100 -0.005 0.000 0.955 95 P CB -2.357 29.339 31.700 -0.006 0.000 1.937 96 Q N 0.401 120.197 119.800 -0.006 0.000 2.371 96 Q HA -0.238 4.096 4.340 -0.010 0.000 0.254 96 Q C 0.517 176.512 176.000 -0.009 0.000 1.264 96 Q CA 0.686 56.485 55.803 -0.007 0.000 0.904 96 Q CB -1.477 27.260 28.738 -0.003 0.000 1.507 96 Q HN 0.222 8.404 8.270 -0.005 0.086 0.495 97 N N 1.707 120.399 118.700 -0.013 0.000 1.771 97 N HA -0.518 4.210 4.740 -0.019 0.000 0.215 97 N C -1.188 174.316 175.510 -0.011 0.000 0.901 97 N CA 2.437 55.478 53.050 -0.015 0.000 4.070 97 N CB -1.699 36.779 38.487 -0.014 0.000 0.698 97 N HN 0.327 8.698 8.380 -0.016 0.000 0.274 98 N N 5.196 123.892 118.700 -0.007 0.000 2.411 98 N HA -0.170 4.567 4.740 -0.006 0.000 0.282 98 N C -0.731 174.775 175.510 -0.006 0.000 1.322 98 N CA 0.807 53.854 53.050 -0.006 0.000 0.943 98 N CB -1.044 37.441 38.487 -0.004 0.000 1.266 98 N HN 0.163 8.448 8.380 -0.007 0.091 0.486 99 N N 5.251 123.947 118.700 -0.006 0.000 2.485 99 N HA 0.077 4.813 4.740 -0.006 0.000 0.243 99 N C -0.472 175.035 175.510 -0.005 0.000 0.987 99 N CA -0.443 52.603 53.050 -0.006 0.000 0.940 99 N CB 0.835 39.318 38.487 -0.007 0.000 1.122 99 N HN -0.049 8.327 8.380 -0.007 0.000 0.509 100 Q N 0.000 119.798 119.800 -0.004 0.000 2.315 100 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 100 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 100 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 100 Q HN 0.000 8.268 8.270 -0.004 0.000 0.481