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 2jmv_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSGPTYcWNE ANNPGGPNRc SNNKQcDGAR TcSSSGFcQG TSRKPDPGPK DATA SEQUENCE GPTYcWDEAK NPGGPNRcSN SKQcDGARTc SSSGFcQGTA GHAA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.950 3.960 -0.017 0.000 0.244 1 G C 0.000 174.871 174.900 -0.049 0.000 0.946 1 G CA 0.000 45.071 45.100 -0.048 0.000 0.502 2 S N 1.166 116.849 115.700 -0.027 0.000 2.431 2 S HA 0.212 4.659 4.470 -0.037 0.000 0.210 2 S C 0.104 174.754 174.600 0.084 0.000 1.013 2 S CA 0.741 58.950 58.200 0.015 0.000 0.920 2 S CB 1.390 64.659 63.200 0.114 0.000 0.882 2 S HN 0.402 8.995 8.310 0.075 -0.238 0.567 3 G N -1.740 107.146 108.800 0.143 0.000 2.645 3 G HA2 0.337 4.342 3.960 0.074 0.000 0.292 3 G HA3 0.337 4.358 3.960 0.102 0.000 0.292 3 G C -3.156 171.814 174.900 0.116 0.000 1.415 3 G CA -0.808 44.356 45.100 0.107 0.000 0.785 3 G HN -0.357 8.068 8.290 0.224 0.000 0.483 4 P HA -0.117 4.346 4.420 0.072 0.000 0.257 4 P C -1.605 175.761 177.300 0.111 0.000 1.359 4 P CA 1.040 64.187 63.100 0.079 0.000 1.239 4 P CB -1.651 30.077 31.700 0.048 0.000 1.549 5 T N 0.460 115.098 114.554 0.139 0.000 5.083 5 T HA -0.200 4.276 4.350 0.210 0.000 0.268 5 T C -0.066 174.717 174.700 0.138 0.000 2.118 5 T CA 1.436 63.636 62.100 0.167 0.000 3.302 5 T CB -0.173 68.797 68.868 0.170 0.000 0.485 5 T HN 0.211 8.537 8.240 0.137 -0.004 0.712 6 Y N 2.329 122.684 120.300 0.092 0.000 2.264 6 Y HA -0.374 4.227 4.550 0.085 0.000 0.282 6 Y C 0.300 176.273 175.900 0.121 0.000 1.204 6 Y CA 2.894 61.052 58.100 0.097 0.000 1.228 6 Y CB 0.051 38.565 38.460 0.090 0.000 0.971 6 Y HN 0.099 8.409 8.280 0.254 0.123 0.538 7 c N -2.142 116.552 118.600 0.156 0.000 4.028 7 c HA -0.306 4.313 4.570 0.082 0.000 0.300 7 c C -0.481 173.724 174.090 0.191 0.000 1.399 7 c CA -0.520 55.858 56.329 0.080 0.000 2.051 7 c CB -2.770 39.700 42.510 -0.067 0.000 1.318 7 c HN -0.065 8.219 8.230 0.182 0.056 0.696 8 W N 2.247 123.663 121.300 0.192 0.000 2.639 8 W HA -0.424 4.458 4.660 0.370 0.000 0.361 8 W C -0.365 176.202 176.519 0.079 0.000 1.204 8 W CA 1.102 58.579 57.345 0.220 0.000 1.221 8 W CB 0.020 29.581 29.460 0.167 0.000 1.261 8 W HN -0.742 7.650 8.180 0.536 0.110 0.586 9 N N 6.459 125.005 118.700 -0.257 0.000 2.200 9 N HA -0.485 4.203 4.740 -0.174 -0.053 0.199 9 N C -0.508 174.857 175.510 -0.242 0.000 0.987 9 N CA 2.933 55.816 53.050 -0.278 0.000 0.908 9 N CB -0.308 37.963 38.487 -0.360 0.000 1.035 9 N HN 0.168 8.380 8.380 -0.281 0.000 0.481 10 E N -4.381 115.616 120.200 -0.338 0.000 2.210 10 E HA -0.384 3.872 4.350 -0.156 0.000 0.201 10 E C -2.140 174.298 176.600 -0.270 0.000 1.339 10 E CA 0.686 56.987 56.400 -0.164 0.000 0.699 10 E CB -1.704 28.024 29.700 0.046 0.000 1.126 10 E HN 0.065 7.974 8.360 -0.701 0.030 0.355 11 A N -1.538 121.105 122.820 -0.296 0.000 2.513 11 A HA 0.257 4.362 4.320 -0.358 0.000 0.285 11 A C -2.241 175.206 177.584 -0.229 0.000 1.047 11 A CA 0.447 52.302 52.037 -0.302 0.000 0.864 11 A CB 2.096 20.917 19.000 -0.298 0.000 1.373 11 A HN 0.408 8.793 8.150 -0.327 -0.430 0.403 12 N N 0.679 119.265 118.700 -0.191 0.000 3.811 12 N HA -0.117 4.555 4.740 -0.114 0.000 0.113 12 N C -2.547 172.908 175.510 -0.091 0.000 0.852 12 N CA 0.403 53.374 53.050 -0.131 0.000 3.278 12 N CB -0.191 38.214 38.487 -0.138 0.000 1.208 12 N HN 0.263 8.520 8.380 -0.204 0.000 0.814 13 N N -1.920 116.721 118.700 -0.099 0.000 4.046 13 N HA 0.175 4.881 4.740 -0.056 0.000 0.217 13 N C -2.799 172.662 175.510 -0.082 0.000 1.317 13 N CA -0.555 52.453 53.050 -0.069 0.000 0.871 13 N CB 1.667 40.127 38.487 -0.044 0.000 1.461 13 N HN -0.423 7.881 8.380 -0.128 0.000 0.489 14 P HA 0.317 4.696 4.420 -0.069 0.000 0.226 14 P C 0.643 177.910 177.300 -0.055 0.000 1.160 14 P CA 0.639 63.705 63.100 -0.057 0.000 0.837 14 P CB 0.743 32.420 31.700 -0.038 0.000 0.860 15 G N -1.395 107.378 108.800 -0.045 0.000 2.491 15 G HA2 -0.316 3.620 3.960 -0.041 0.000 0.218 15 G HA3 -0.316 3.623 3.960 -0.035 0.000 0.218 15 G C -1.076 173.787 174.900 -0.060 0.000 1.180 15 G CA 1.481 46.555 45.100 -0.044 0.000 0.774 15 G HN -0.097 8.169 8.290 -0.039 0.000 0.562 16 G N -2.918 105.845 108.800 -0.061 0.000 2.911 16 G HA2 0.443 4.466 3.960 -0.102 0.000 0.299 16 G HA3 0.443 4.370 3.960 -0.055 0.000 0.299 16 G C -2.979 171.871 174.900 -0.085 0.000 1.283 16 G CA -1.513 43.541 45.100 -0.075 0.000 0.805 16 G HN -0.558 7.701 8.290 -0.050 0.002 0.548 17 P HA 0.122 4.425 4.420 -0.196 0.000 0.341 17 P C -0.982 176.272 177.300 -0.076 0.000 1.407 17 P CA -0.973 62.050 63.100 -0.128 0.000 0.837 17 P CB 0.864 32.509 31.700 -0.091 0.000 2.024 18 N N -2.300 116.343 118.700 -0.096 0.000 2.567 18 N HA -0.387 4.536 4.740 -0.075 -0.228 0.198 18 N C -0.543 175.000 175.510 0.055 0.000 1.054 18 N CA 1.256 54.273 53.050 -0.055 0.000 0.924 18 N CB -0.660 37.742 38.487 -0.142 0.000 0.945 18 N HN 0.081 8.424 8.380 -0.164 -0.061 0.452 19 R N -6.123 114.423 120.500 0.076 0.000 1.924 19 R HA -0.208 4.118 4.340 0.050 0.044 0.385 19 R C -1.532 174.879 176.300 0.186 0.000 1.107 19 R CA -0.213 55.940 56.100 0.089 0.000 0.712 19 R CB -1.559 28.770 30.300 0.048 0.000 2.408 19 R HN -0.373 7.814 8.270 0.051 0.114 0.483 20 c N 3.071 121.800 118.600 0.215 0.000 0.860 20 c HA -0.213 4.632 4.570 0.475 0.010 0.522 20 c C 0.907 175.138 174.090 0.235 0.000 1.289 20 c CA 1.754 58.246 56.329 0.271 0.000 1.925 20 c CB -1.082 41.511 42.510 0.139 0.000 3.425 20 c HN 0.360 8.679 8.230 0.149 0.000 0.561 21 S N 5.781 121.675 115.700 0.324 0.000 2.893 21 S HA 0.063 4.612 4.470 0.133 0.000 0.258 21 S C -2.002 172.530 174.600 -0.114 0.000 1.034 21 S CA -0.084 58.252 58.200 0.226 0.000 1.167 21 S CB 1.077 64.621 63.200 0.573 0.000 1.137 21 S HN 0.504 9.031 8.310 0.381 0.012 0.650 22 N N -0.649 117.667 118.700 -0.641 0.000 3.020 22 N HA 0.047 4.587 4.740 -0.333 0.000 0.248 22 N C -1.679 173.507 175.510 -0.539 0.000 1.480 22 N CA 0.391 53.058 53.050 -0.639 0.000 0.874 22 N CB 3.420 41.295 38.487 -1.020 0.000 1.433 22 N HN -0.571 7.147 8.380 -0.803 0.180 0.530 23 N N -2.120 116.403 118.700 -0.295 0.000 2.699 23 N HA -0.421 4.399 4.740 -0.142 -0.165 0.256 23 N C -1.111 174.290 175.510 -0.181 0.000 0.993 23 N CA 0.985 53.927 53.050 -0.179 0.000 0.759 23 N CB -1.884 36.544 38.487 -0.098 0.000 0.906 23 N HN 0.252 8.484 8.380 -0.247 0.000 0.541 24 K N -10.510 109.789 120.400 -0.168 0.000 3.446 24 K HA -0.458 3.802 4.320 -0.100 0.000 0.312 24 K C -0.629 175.909 176.600 -0.105 0.000 1.329 24 K CA 1.452 57.674 56.287 -0.108 0.000 0.935 24 K CB -1.805 30.655 32.500 -0.066 0.000 1.281 24 K HN 0.242 8.379 8.250 -0.189 0.000 0.457 25 Q N -8.793 110.893 119.800 -0.190 0.000 2.452 25 Q HA -0.352 3.857 4.340 -0.251 -0.019 0.160 25 Q C -1.604 174.215 176.000 -0.300 0.000 0.566 25 Q CA 2.122 57.809 55.803 -0.193 0.000 1.310 25 Q CB -0.445 28.268 28.738 -0.041 0.000 1.039 25 Q HN -0.319 7.646 8.270 -0.245 0.158 1.064 26 c N -2.492 115.941 118.600 -0.279 0.000 2.848 26 c HA 0.403 4.853 4.570 -0.199 0.000 0.317 26 c C -1.543 172.395 174.090 -0.253 0.000 1.260 26 c CA -1.064 55.147 56.329 -0.197 0.000 1.656 26 c CB 3.194 45.738 42.510 0.057 0.000 2.174 26 c HN -0.490 7.448 8.230 -0.209 0.166 0.479 27 D N 0.365 120.765 120.400 0.001 0.000 2.457 27 D HA 0.187 4.950 4.640 0.007 -0.119 0.240 27 D C -0.999 175.435 176.300 0.224 0.000 1.041 27 D CA -0.586 53.484 54.000 0.118 0.000 0.861 27 D CB 3.559 44.600 40.800 0.403 0.000 1.394 27 D HN 0.421 8.936 8.370 0.242 0.000 0.473 28 G N -0.097 108.812 108.800 0.182 0.000 2.665 28 G HA2 -0.197 4.171 3.960 0.224 0.000 0.220 28 G HA3 -0.197 3.836 3.960 0.122 0.000 0.220 28 G C -1.933 173.016 174.900 0.081 0.000 1.002 28 G CA 0.267 45.463 45.100 0.159 0.000 0.893 28 G HN 0.265 8.688 8.290 0.131 -0.054 0.586 29 A N -2.210 120.644 122.820 0.056 0.000 3.145 29 A HA -0.164 4.407 4.320 0.040 -0.227 0.202 29 A C -0.770 176.823 177.584 0.016 0.000 1.857 29 A CA -0.127 51.930 52.037 0.033 0.000 2.054 29 A CB -0.352 18.664 19.000 0.027 0.000 0.331 29 A HN -0.489 7.653 8.150 0.051 0.039 0.551 30 R N -0.644 119.858 120.500 0.004 0.000 2.890 30 R HA -0.211 4.219 4.340 -0.004 -0.093 0.271 30 R C -0.467 175.847 176.300 0.023 0.000 0.983 30 R CA 1.275 57.373 56.100 -0.004 0.000 1.145 30 R CB 0.063 30.340 30.300 -0.038 0.000 1.050 30 R HN -0.210 8.061 8.270 0.001 -0.001 0.465 31 T N -5.001 109.553 114.554 -0.000 0.000 2.879 31 T HA 0.309 4.820 4.350 0.022 -0.148 0.290 31 T C -0.589 174.072 174.700 -0.064 0.000 0.993 31 T CA -2.049 60.047 62.100 -0.007 0.000 0.975 31 T CB 1.879 70.739 68.868 -0.013 0.000 0.981 31 T HN 0.640 8.739 8.240 -0.021 0.128 0.439 32 c N 3.507 122.036 118.600 -0.118 0.000 2.757 32 c HA -0.033 4.424 4.570 -0.193 -0.003 0.303 32 c C 1.386 175.391 174.090 -0.141 0.000 1.745 32 c CA -0.506 55.695 56.329 -0.214 0.000 2.052 32 c CB 1.519 43.772 42.510 -0.428 0.000 1.970 32 c HN 0.393 8.463 8.230 -0.088 0.107 0.586 33 S N 0.629 116.239 115.700 -0.150 0.000 2.603 33 S HA -0.004 4.417 4.470 -0.083 0.000 0.220 33 S C 0.204 174.751 174.600 -0.088 0.000 0.967 33 S CA 1.645 59.785 58.200 -0.100 0.000 0.920 33 S CB -0.764 62.380 63.200 -0.093 0.000 0.773 33 S HN 0.286 8.476 8.310 -0.199 0.000 0.529 34 S N -0.710 114.928 115.700 -0.104 0.000 2.819 34 S HA 0.117 4.552 4.470 -0.058 0.000 0.249 34 S C -0.980 173.580 174.600 -0.066 0.000 1.030 34 S CA -0.358 57.792 58.200 -0.083 0.000 1.052 34 S CB 0.363 63.503 63.200 -0.100 0.000 1.017 34 S HN -0.517 7.575 8.310 -0.138 0.134 0.576 35 S N -0.660 114.999 115.700 -0.067 0.000 2.829 35 S HA -0.449 4.008 4.470 -0.037 -0.008 0.267 35 S C 1.237 175.828 174.600 -0.014 0.000 1.293 35 S CA 1.671 59.849 58.200 -0.035 0.000 1.375 35 S CB -0.914 62.278 63.200 -0.014 0.000 1.700 35 S HN 0.414 8.521 8.310 -0.081 0.154 0.668 36 G N 1.500 110.265 108.800 -0.058 0.000 2.679 36 G HA2 -0.239 3.796 3.960 0.124 0.000 0.217 36 G HA3 -0.239 3.614 3.960 -0.180 0.000 0.217 36 G C -0.928 174.079 174.900 0.179 0.000 1.267 36 G CA 1.743 46.849 45.100 0.010 0.000 0.799 36 G HN 0.425 8.463 8.290 -0.103 0.189 0.606 37 F N -7.893 111.988 119.950 -0.114 0.000 3.833 37 F HA 0.072 4.611 4.527 -0.131 -0.090 0.423 37 F C -2.341 173.355 175.800 -0.173 0.000 0.885 37 F CA -1.096 56.813 58.000 -0.151 0.000 1.668 37 F CB -1.217 37.658 39.000 -0.209 0.000 2.448 37 F HN -0.627 7.367 8.300 -0.498 0.007 0.840 38 c N -0.971 117.500 118.600 -0.215 0.000 4.006 38 c HA 0.220 4.638 4.570 -0.206 0.028 0.347 38 c C -2.197 171.805 174.090 -0.146 0.000 2.891 38 c CA -0.288 55.905 56.329 -0.226 0.000 1.532 38 c CB 1.827 44.144 42.510 -0.322 0.000 2.817 38 c HN 0.613 8.617 8.230 -0.152 0.135 0.352 39 Q N -0.114 119.621 119.800 -0.107 0.000 2.527 39 Q HA 0.148 4.449 4.340 -0.064 0.000 0.280 39 Q C -1.741 174.230 176.000 -0.048 0.000 0.977 39 Q CA -0.475 55.285 55.803 -0.073 0.000 0.837 39 Q CB 1.969 30.662 28.738 -0.075 0.000 1.454 39 Q HN 0.214 8.374 8.270 -0.101 0.049 0.387 40 G N 0.862 109.642 108.800 -0.033 0.000 2.952 40 G HA2 -0.280 3.671 3.960 -0.016 0.000 0.226 40 G HA3 -0.280 3.670 3.960 -0.017 0.000 0.226 40 G C -1.528 173.364 174.900 -0.013 0.000 1.462 40 G CA 0.275 45.363 45.100 -0.020 0.000 1.157 40 G HN 0.162 8.432 8.290 -0.033 0.000 0.544 41 T N 1.274 115.822 114.554 -0.010 0.000 2.889 41 T HA 0.143 4.490 4.350 -0.005 0.000 0.315 41 T C -2.007 172.688 174.700 -0.008 0.000 1.291 41 T CA -1.254 60.842 62.100 -0.007 0.000 1.028 41 T CB 2.554 71.420 68.868 -0.003 0.000 1.235 41 T HN -0.178 8.056 8.240 -0.009 0.000 0.491 42 S N 4.612 120.303 115.700 -0.015 0.000 2.665 42 S HA 0.301 4.841 4.470 0.006 -0.066 0.230 42 S C -0.821 173.762 174.600 -0.028 0.000 1.326 42 S CA -0.744 57.447 58.200 -0.015 0.000 1.055 42 S CB -0.288 62.897 63.200 -0.024 0.000 1.178 42 S HN 0.239 8.539 8.310 -0.017 0.000 0.489 43 R N -0.239 120.260 120.500 -0.002 0.000 2.747 43 R HA -0.417 3.925 4.340 0.003 0.000 0.236 43 R C -1.258 175.023 176.300 -0.032 0.000 0.819 43 R CA 0.177 56.275 56.100 -0.003 0.000 0.575 43 R CB -2.435 27.879 30.300 0.022 0.000 1.219 43 R HN 0.248 8.486 8.270 0.012 0.039 0.518 44 K N 1.103 121.483 120.400 -0.033 0.000 2.321 44 K HA -0.214 4.067 4.320 -0.066 0.000 0.266 44 K C -0.967 175.611 176.600 -0.038 0.000 1.215 44 K CA -0.632 55.629 56.287 -0.043 0.000 1.225 44 K CB -0.148 32.340 32.500 -0.019 0.000 0.827 44 K HN 0.079 8.317 8.250 -0.020 0.000 0.478 45 P HA -0.210 4.197 4.420 -0.022 0.000 0.219 45 P C -2.022 175.268 177.300 -0.017 0.000 1.501 45 P CA 0.402 63.481 63.100 -0.034 0.000 1.124 45 P CB -1.550 30.121 31.700 -0.048 0.000 1.848 46 D N 1.485 121.878 120.400 -0.012 0.000 2.398 46 D HA 0.033 4.671 4.640 -0.004 0.000 0.247 46 D C -0.763 175.536 176.300 -0.001 0.000 1.227 46 D CA -2.167 51.830 54.000 -0.005 0.000 0.980 46 D CB 0.768 41.566 40.800 -0.003 0.000 1.106 46 D HN 0.557 8.859 8.370 -0.014 0.060 0.493 47 P HA 0.006 4.427 4.420 0.002 0.000 0.237 47 P C -1.567 175.733 177.300 -0.001 0.000 1.701 47 P CA 0.537 63.638 63.100 0.001 0.000 0.955 47 P CB -1.642 30.060 31.700 0.003 0.000 1.937 48 G N 1.015 109.814 108.800 -0.002 0.000 2.579 48 G HA2 0.071 4.028 3.960 -0.004 0.000 0.160 48 G HA3 0.071 4.088 3.960 -0.003 -0.060 0.160 48 G C -1.407 173.489 174.900 -0.007 0.000 1.386 48 G CA 0.504 45.602 45.100 -0.004 0.000 0.713 48 G HN 0.432 8.610 8.290 -0.002 0.111 0.688 49 P HA -0.154 4.255 4.420 -0.019 0.000 0.202 49 P C 0.101 177.394 177.300 -0.012 0.000 1.171 49 P CA 0.604 63.697 63.100 -0.012 0.000 0.925 49 P CB 0.465 32.163 31.700 -0.004 0.000 0.760 50 K N -4.167 116.231 120.400 -0.003 0.000 3.338 50 K HA -0.287 4.037 4.320 0.007 0.000 0.292 50 K C -0.861 175.742 176.600 0.005 0.000 1.268 50 K CA 0.629 56.918 56.287 0.002 0.000 0.853 50 K CB -1.863 30.637 32.500 -0.001 0.000 1.342 50 K HN 0.450 8.700 8.250 0.000 0.000 0.501 51 G N -3.311 105.494 108.800 0.008 0.000 4.399 51 G HA2 -0.099 3.916 3.960 0.041 0.000 0.158 51 G HA3 -0.099 3.852 3.960 -0.015 0.000 0.158 51 G C -2.098 172.794 174.900 -0.012 0.000 1.911 51 G CA 0.426 45.531 45.100 0.008 0.000 0.926 51 G HN -0.284 8.012 8.290 0.010 0.000 0.292 52 P HA -0.217 4.148 4.420 -0.264 -0.104 0.286 52 P C -1.946 175.342 177.300 -0.021 0.000 1.402 52 P CA 0.872 63.900 63.100 -0.121 0.000 0.755 52 P CB -1.616 30.030 31.700 -0.090 0.000 1.377 53 T N -5.092 109.498 114.554 0.060 0.000 2.792 53 T HA 0.202 4.788 4.350 0.161 -0.139 0.303 53 T C -2.104 172.754 174.700 0.263 0.000 1.310 53 T CA -2.801 59.383 62.100 0.140 0.000 1.007 53 T CB 2.015 70.931 68.868 0.081 0.000 1.335 53 T HN 0.063 8.070 8.240 0.057 0.267 0.504 54 Y N 0.667 121.017 120.300 0.084 0.000 2.374 54 Y HA 0.123 5.045 4.550 0.083 -0.322 0.334 54 Y C -3.197 172.767 175.900 0.107 0.000 1.401 54 Y CA 0.036 58.193 58.100 0.095 0.000 1.461 54 Y CB -0.425 38.106 38.460 0.118 0.000 1.285 54 Y HN -0.029 8.382 8.280 0.217 0.000 0.471 55 c N 5.152 123.450 118.600 -0.502 0.000 3.264 55 c HA 0.387 4.599 4.570 -0.597 0.000 0.555 55 c C -1.040 172.868 174.090 -0.303 0.000 1.349 55 c CA -0.187 55.864 56.329 -0.465 0.000 2.522 55 c CB 1.842 44.299 42.510 -0.088 0.000 3.588 55 c HN 0.840 9.304 8.230 -0.250 -0.384 0.547 56 W N -0.422 120.654 121.300 -0.372 0.000 3.349 56 W HA -0.043 4.524 4.660 -0.156 0.000 0.645 56 W C -1.268 175.196 176.519 -0.092 0.000 2.564 56 W CA -0.003 57.233 57.345 -0.182 0.000 1.006 56 W CB 1.713 31.143 29.460 -0.051 0.000 2.966 56 W HN -0.522 7.863 8.180 0.015 -0.196 0.601 57 D N -4.934 115.127 120.400 -0.566 0.000 4.408 57 D HA -0.007 4.549 4.640 -0.140 0.000 0.123 57 D C -2.307 173.665 176.300 -0.547 0.000 0.416 57 D CA 0.953 54.685 54.000 -0.448 0.000 0.588 57 D CB 0.171 40.749 40.800 -0.370 0.000 1.647 57 D HN 0.009 7.981 8.370 -0.664 0.000 0.050 58 E N -5.636 114.167 120.200 -0.661 0.000 2.470 58 E HA 0.050 4.363 4.350 -0.062 0.000 0.323 58 E C -2.071 174.750 176.600 0.367 0.000 1.077 58 E CA -0.014 56.284 56.400 -0.171 0.000 0.652 58 E CB -0.235 29.269 29.700 -0.326 0.000 1.318 58 E HN -0.497 7.259 8.360 -1.007 0.000 0.402 59 A N 1.370 124.479 122.820 0.482 0.000 2.635 59 A HA 0.220 4.867 4.320 0.482 -0.038 0.279 59 A C -0.525 177.183 177.584 0.206 0.000 1.122 59 A CA 0.283 52.581 52.037 0.433 0.000 0.965 59 A CB 0.253 19.485 19.000 0.386 0.000 1.221 59 A HN 0.656 9.025 8.150 0.364 0.000 0.566 60 K N -1.339 119.160 120.400 0.164 0.000 1.985 60 K HA -0.276 4.121 4.320 0.128 0.000 0.210 60 K C 0.412 177.062 176.600 0.083 0.000 1.047 60 K CA 1.781 58.137 56.287 0.115 0.000 0.932 60 K CB -0.276 32.280 32.500 0.094 0.000 0.716 60 K HN -0.164 8.187 8.250 0.169 0.000 0.439 61 N N -1.707 117.040 118.700 0.077 0.000 2.236 61 N HA -0.042 4.727 4.740 0.048 0.000 0.238 61 N C -1.125 174.413 175.510 0.047 0.000 1.244 61 N CA -0.244 52.839 53.050 0.055 0.000 0.848 61 N CB 0.611 39.128 38.487 0.050 0.000 1.094 61 N HN -0.327 8.104 8.380 0.086 0.000 0.448 62 P HA 0.127 4.560 4.420 0.022 0.000 0.257 62 P C -1.423 175.889 177.300 0.021 0.000 1.281 62 P CA 0.307 63.422 63.100 0.024 0.000 0.826 62 P CB 0.545 32.256 31.700 0.018 0.000 1.237 63 G N -3.756 105.060 108.800 0.027 0.000 5.061 63 G HA2 0.005 3.977 3.960 0.020 0.000 0.213 63 G HA3 0.005 3.976 3.960 0.019 0.000 0.213 63 G C -1.509 173.408 174.900 0.030 0.000 1.463 63 G CA 0.042 45.156 45.100 0.023 0.000 0.617 63 G HN -0.468 7.808 8.290 0.034 0.035 0.289 64 G N 0.109 108.935 108.800 0.043 0.000 4.103 64 G HA2 0.071 4.058 3.960 0.044 0.000 0.123 64 G HA3 0.071 4.059 3.960 0.047 0.000 0.123 64 G C -2.674 172.274 174.900 0.080 0.000 1.189 64 G CA 0.835 45.966 45.100 0.051 0.000 1.111 64 G HN -0.093 8.225 8.290 0.047 0.000 0.399 65 P HA -0.090 4.435 4.420 0.176 0.000 0.278 65 P C -0.569 176.858 177.300 0.211 0.000 1.270 65 P CA -0.602 62.604 63.100 0.176 0.000 0.800 65 P CB 0.995 32.802 31.700 0.178 0.000 1.142 66 N N -1.812 117.105 118.700 0.363 0.000 2.396 66 N HA -0.423 4.386 4.740 0.116 0.000 0.191 66 N C -0.788 174.741 175.510 0.031 0.000 1.015 66 N CA 1.954 55.094 53.050 0.150 0.000 0.893 66 N CB 0.500 38.881 38.487 -0.178 0.000 0.956 66 N HN -0.200 8.521 8.380 0.569 0.000 0.445 67 R N -6.046 114.510 120.500 0.093 0.000 1.181 67 R HA -0.327 4.286 4.340 0.068 -0.232 0.422 67 R C -1.688 174.616 176.300 0.007 0.000 1.335 67 R CA 1.061 57.188 56.100 0.044 0.000 1.047 67 R CB -1.752 28.555 30.300 0.012 0.000 3.189 67 R HN -0.137 8.084 8.270 0.175 0.154 0.504 68 c N -1.400 117.213 118.600 0.021 0.000 3.404 68 c HA 0.250 4.782 4.570 -0.064 0.000 0.115 68 c C 0.068 174.158 174.090 -0.001 0.000 2.694 68 c CA -0.525 55.793 56.329 -0.018 0.000 0.824 68 c CB 1.878 44.391 42.510 0.005 0.000 1.534 68 c HN 0.584 8.840 8.230 0.044 0.000 0.643 69 S N 1.825 117.549 115.700 0.040 0.000 1.630 69 S HA -0.441 4.120 4.470 0.066 -0.051 0.242 69 S C -0.784 173.838 174.600 0.037 0.000 0.845 69 S CA 2.328 60.555 58.200 0.045 0.000 1.337 69 S CB -1.868 61.349 63.200 0.027 0.000 1.633 69 S HN 0.256 8.610 8.310 0.073 0.000 0.521 70 N N -0.062 118.635 118.700 -0.006 0.000 2.510 70 N HA 0.061 4.814 4.740 0.020 0.000 0.186 70 N C -0.974 174.520 175.510 -0.026 0.000 1.051 70 N CA 0.943 53.985 53.050 -0.013 0.000 0.877 70 N CB 2.069 40.531 38.487 -0.043 0.000 1.183 70 N HN -0.696 7.550 8.380 -0.040 0.110 0.443 71 S N -4.303 111.286 115.700 -0.185 0.000 4.596 71 S HA -0.008 4.316 4.470 -0.243 0.000 0.046 71 S C -1.687 171.816 174.600 -1.829 0.000 0.861 71 S CA 0.720 58.577 58.200 -0.572 0.000 0.881 71 S CB -1.705 61.415 63.200 -0.134 0.000 0.488 71 S HN -0.175 8.014 8.310 -0.202 0.000 0.792 72 K N -2.384 117.419 120.400 -0.995 0.000 2.761 72 K HA 0.160 3.988 4.320 -0.820 0.000 0.196 72 K C -2.088 174.326 176.600 -0.311 0.000 1.134 72 K CA -0.252 55.626 56.287 -0.682 0.000 1.082 72 K CB 1.232 33.527 32.500 -0.341 0.000 0.768 72 K HN -0.224 7.703 8.250 -0.537 0.000 0.475 73 Q N -3.219 116.466 119.800 -0.191 0.000 2.835 73 Q HA 0.073 4.361 4.340 -0.086 0.000 0.148 73 Q C -2.039 174.001 176.000 0.067 0.000 0.521 73 Q CA 0.125 55.883 55.803 -0.074 0.000 1.059 73 Q CB -0.923 27.723 28.738 -0.153 0.000 1.458 73 Q HN -0.097 8.022 8.270 -0.253 0.000 0.331 74 c N -2.569 116.241 118.600 0.350 0.000 3.002 74 c HA 0.330 5.174 4.570 0.458 0.000 0.298 74 c C -1.009 173.326 174.090 0.408 0.000 3.043 74 c CA -1.356 55.226 56.329 0.421 0.000 1.888 74 c CB 2.545 45.318 42.510 0.438 0.000 3.007 74 c HN 0.028 8.663 8.230 0.676 0.000 0.425 75 D N -0.032 120.542 120.400 0.290 0.000 2.838 75 D HA -0.001 4.841 4.640 0.257 -0.048 0.245 75 D C -0.300 176.031 176.300 0.051 0.000 1.424 75 D CA 0.937 55.046 54.000 0.182 0.000 1.214 75 D CB 2.214 43.099 40.800 0.142 0.000 0.937 75 D HN 0.189 8.707 8.370 0.246 0.000 0.232 76 G N -3.207 105.616 108.800 0.039 0.000 2.524 76 G HA2 0.107 4.049 3.960 -0.030 0.000 0.165 76 G HA3 0.107 4.128 3.960 0.052 -0.029 0.165 76 G C -1.527 173.388 174.900 0.025 0.000 1.427 76 G CA 0.341 45.453 45.100 0.019 0.000 0.794 76 G HN -0.070 8.267 8.290 0.079 0.000 1.024 77 A N 0.086 122.941 122.820 0.058 0.000 2.676 77 A HA 0.341 4.672 4.320 0.018 0.000 0.297 77 A C -1.790 175.811 177.584 0.028 0.000 1.132 77 A CA -0.815 51.245 52.037 0.039 0.000 0.972 77 A CB 0.335 19.373 19.000 0.063 0.000 1.197 77 A HN -0.398 7.805 8.150 0.088 0.000 0.524 78 R N -1.558 118.950 120.500 0.015 0.000 2.923 78 R HA 0.243 4.660 4.340 0.040 -0.053 0.252 78 R C -1.384 174.925 176.300 0.015 0.000 1.130 78 R CA -1.247 54.873 56.100 0.033 0.000 1.043 78 R CB 3.882 34.225 30.300 0.071 0.000 1.205 78 R HN -0.333 7.863 8.270 -0.006 0.070 0.495 79 T N 0.160 114.743 114.554 0.050 0.000 3.298 79 T HA 0.154 4.591 4.350 0.051 -0.056 0.318 79 T C -0.353 174.405 174.700 0.095 0.000 1.165 79 T CA -0.592 61.543 62.100 0.058 0.000 1.557 79 T CB 0.350 69.239 68.868 0.035 0.000 0.898 79 T HN 0.265 8.865 8.240 0.063 -0.322 0.585 80 c N 4.079 122.774 118.600 0.159 0.000 3.133 80 c HA -0.356 4.429 4.570 0.157 -0.122 0.217 80 c C 0.678 174.833 174.090 0.108 0.000 1.539 80 c CA 1.820 58.247 56.329 0.164 0.000 1.808 80 c CB -3.491 39.160 42.510 0.234 0.000 1.258 80 c HN 0.615 8.996 8.230 0.197 -0.033 0.478 81 S N -3.518 112.233 115.700 0.086 0.000 2.205 81 S HA -0.298 4.155 4.470 0.056 0.050 0.252 81 S C -0.321 174.313 174.600 0.056 0.000 1.223 81 S CA 2.014 60.252 58.200 0.063 0.000 1.349 81 S CB -0.265 62.968 63.200 0.055 0.000 1.671 81 S HN 0.448 8.638 8.310 0.086 0.171 0.604 82 S N -1.875 113.866 115.700 0.069 0.000 4.673 82 S HA -0.046 4.481 4.470 0.052 -0.026 0.041 82 S C -1.355 173.289 174.600 0.073 0.000 0.860 82 S CA 1.495 59.731 58.200 0.059 0.000 0.917 82 S CB -0.497 62.730 63.200 0.045 0.000 0.373 82 S HN -0.385 7.798 8.310 0.087 0.179 0.801 83 S N 0.659 116.429 115.700 0.116 0.000 2.559 83 S HA 0.240 4.772 4.470 0.103 0.000 0.226 83 S C -0.542 174.170 174.600 0.186 0.000 1.000 83 S CA 0.214 58.502 58.200 0.147 0.000 0.948 83 S CB 0.813 64.111 63.200 0.162 0.000 0.870 83 S HN -0.139 8.253 8.310 0.137 0.000 0.497 84 G N -1.387 107.486 108.800 0.121 0.000 2.309 84 G HA2 -0.150 3.931 3.960 -0.103 0.000 0.183 84 G HA3 -0.150 3.701 3.960 -0.182 0.000 0.183 84 G C -1.229 173.468 174.900 -0.338 0.000 1.063 84 G CA -0.026 45.014 45.100 -0.101 0.000 0.768 84 G HN 0.219 8.523 8.290 0.117 0.056 0.490 85 F N -2.931 117.051 119.950 0.054 0.000 1.865 85 F HA 0.086 4.656 4.527 0.072 0.000 0.227 85 F C -1.716 174.129 175.800 0.075 0.000 1.255 85 F CA 1.098 59.137 58.000 0.065 0.000 1.288 85 F CB 2.433 41.467 39.000 0.056 0.000 1.946 85 F HN -0.570 7.943 8.300 0.229 -0.076 0.179 86 c N -1.948 116.815 118.600 0.272 0.000 2.301 86 c HA 0.547 5.212 4.570 0.158 0.000 0.323 86 c C -0.853 173.306 174.090 0.114 0.000 1.265 86 c CA -2.448 53.983 56.329 0.169 0.000 1.503 86 c CB 1.778 44.388 42.510 0.167 0.000 2.195 86 c HN -0.038 8.348 8.230 0.305 0.026 0.477 87 Q N 5.206 125.059 119.800 0.089 0.000 7.202 87 Q HA -0.119 4.257 4.340 0.060 0.000 0.338 87 Q C -1.057 174.974 176.000 0.052 0.000 0.933 87 Q CA 0.849 56.691 55.803 0.065 0.000 0.563 87 Q CB 0.044 28.820 28.738 0.062 0.000 0.472 87 Q HN 0.556 8.882 8.270 0.093 0.000 0.823 88 G N 0.184 109.015 108.800 0.052 0.000 2.611 88 G HA2 -0.163 3.816 3.960 0.033 0.000 0.147 88 G HA3 -0.163 3.953 3.960 0.036 -0.135 0.147 88 G C -0.268 174.657 174.900 0.041 0.000 1.798 88 G CA 0.578 45.701 45.100 0.040 0.000 0.973 88 G HN 0.015 8.456 8.290 0.059 -0.115 0.416 89 T N 0.657 115.238 114.554 0.044 0.000 3.321 89 T HA 0.015 4.389 4.350 0.040 0.000 0.251 89 T C -1.406 173.340 174.700 0.076 0.000 0.999 89 T CA 1.130 63.258 62.100 0.046 0.000 1.186 89 T CB 2.632 71.517 68.868 0.028 0.000 1.163 89 T HN -0.117 8.149 8.240 0.043 0.000 0.399 90 A N -0.538 122.339 122.820 0.095 0.000 2.435 90 A HA -0.273 4.300 4.320 0.199 -0.134 0.686 90 A C -1.424 176.238 177.584 0.131 0.000 0.138 90 A CA 0.658 52.802 52.037 0.179 0.000 0.024 90 A CB -1.070 18.092 19.000 0.270 0.000 3.974 90 A HN -0.275 7.918 8.150 0.072 0.000 0.548 91 G N 1.294 110.173 108.800 0.132 0.000 3.258 91 G HA2 0.089 4.025 3.960 -0.039 0.000 0.175 91 G HA3 0.089 3.928 3.960 -0.059 0.085 0.175 91 G C -1.284 173.545 174.900 -0.119 0.000 1.261 91 G CA 0.178 45.269 45.100 -0.015 0.000 0.881 91 G HN 0.795 9.219 8.290 0.206 -0.011 0.851 92 H N -1.587 117.543 119.070 0.102 0.000 3.852 92 H HA -0.497 4.167 4.556 0.194 0.008 0.267 92 H C -2.216 173.139 175.328 0.044 0.000 0.661 92 H CA 0.341 56.456 56.048 0.112 0.000 0.773 92 H CB -1.686 28.117 29.762 0.069 0.000 1.294 92 H HN 0.384 8.681 8.280 0.246 0.130 0.301 93 A N 5.338 128.203 122.820 0.076 0.000 2.366 93 A HA 0.199 4.439 4.320 -0.133 0.000 0.322 93 A C -2.090 175.576 177.584 0.135 0.000 1.397 93 A CA -1.410 50.632 52.037 0.009 0.000 0.984 93 A CB 0.368 19.379 19.000 0.019 0.000 1.149 93 A HN 0.319 8.445 8.150 0.140 0.108 0.540 94 A N 0.000 122.938 122.820 0.196 0.000 2.254 94 A HA 0.000 4.439 4.320 0.198 0.000 0.244 94 A CA 0.000 52.154 52.037 0.195 0.000 0.836 94 A CB 0.000 19.135 19.000 0.225 0.000 0.831 94 A HN 0.000 8.202 8.150 0.086 0.000 0.486