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 2dmq_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKRM RTSFKHHQLR TMKSYFAINH NPDAKDLKQL AQKTGLTKRV DATA SEQUENCE LQVWFQNARA KFRRNLLRQE NGGVSGPSSG 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 3.964 3.960 0.007 0.000 0.244 1 G C 0.000 174.905 174.900 0.009 0.000 0.946 1 G CA 0.000 45.105 45.100 0.008 0.000 0.502 2 S N 2.045 117.750 115.700 0.009 0.000 2.720 2 S HA 0.182 4.658 4.470 0.011 0.000 0.278 2 S C 0.331 174.937 174.600 0.011 0.000 1.172 2 S CA 0.048 58.255 58.200 0.010 0.000 1.019 2 S CB 1.561 64.767 63.200 0.009 0.000 1.049 2 S HN -0.199 8.116 8.310 0.008 0.000 0.483 3 S N 5.411 121.118 115.700 0.013 0.000 2.815 3 S HA 0.007 4.484 4.470 0.012 0.000 0.254 3 S C 0.385 174.994 174.600 0.014 0.000 1.197 3 S CA -0.244 57.964 58.200 0.014 0.000 1.216 3 S CB -0.502 62.709 63.200 0.017 0.000 0.871 3 S HN 0.553 8.871 8.310 0.014 0.000 0.473 4 G N 1.507 110.315 108.800 0.013 0.000 2.434 4 G HA2 -0.274 3.693 3.960 0.011 0.000 0.224 4 G HA3 -0.274 3.694 3.960 0.013 0.000 0.224 4 G C -1.081 173.828 174.900 0.015 0.000 0.807 4 G CA 0.117 45.224 45.100 0.013 0.000 1.113 4 G HN -0.534 7.650 8.290 0.011 0.112 0.327 5 S N 2.064 117.772 115.700 0.014 0.000 2.461 5 S HA 0.219 4.699 4.470 0.017 0.000 0.322 5 S C -0.505 174.104 174.600 0.014 0.000 1.063 5 S CA -0.280 57.929 58.200 0.015 0.000 1.120 5 S CB 0.485 63.694 63.200 0.014 0.000 0.968 5 S HN 0.140 8.458 8.310 0.012 0.000 0.467 6 S N 5.564 121.273 115.700 0.015 0.000 2.599 6 S HA 0.201 4.678 4.470 0.012 0.000 0.287 6 S C -0.247 174.362 174.600 0.015 0.000 1.105 6 S CA -0.534 57.674 58.200 0.014 0.000 0.899 6 S CB 1.029 64.238 63.200 0.014 0.000 1.100 6 S HN 0.256 8.576 8.310 0.017 0.000 0.482 7 G N 1.742 110.550 108.800 0.013 0.000 3.064 7 G HA2 0.181 4.149 3.960 0.013 0.000 0.286 7 G HA3 0.181 4.148 3.960 0.011 0.000 0.286 7 G C -1.333 173.576 174.900 0.014 0.000 0.834 7 G CA -0.295 44.813 45.100 0.013 0.000 1.856 7 G HN 0.350 8.647 8.290 0.012 0.000 0.559 8 K N 4.030 124.441 120.400 0.018 0.000 2.578 8 K HA 0.328 4.659 4.320 0.018 0.000 0.250 8 K C -1.146 175.469 176.600 0.026 0.000 0.955 8 K CA -0.255 56.045 56.287 0.021 0.000 0.825 8 K CB 1.376 33.890 32.500 0.023 0.000 1.151 8 K HN -0.409 7.818 8.250 0.019 0.035 0.432 9 R N 3.375 123.889 120.500 0.024 0.000 2.643 9 R HA 0.298 4.659 4.340 0.036 0.000 0.269 9 R C -1.634 174.682 176.300 0.027 0.000 1.037 9 R CA -0.245 55.871 56.100 0.028 0.000 0.894 9 R CB 1.272 31.584 30.300 0.020 0.000 1.238 9 R HN 0.217 8.499 8.270 0.020 0.000 0.459 10 M N 1.245 120.867 119.600 0.037 0.000 2.643 10 M HA 0.171 4.662 4.480 0.019 0.000 0.276 10 M C -1.583 174.743 176.300 0.044 0.000 1.200 10 M CA -0.359 54.960 55.300 0.032 0.000 0.863 10 M CB 2.535 35.154 32.600 0.031 0.000 1.711 10 M HN 0.212 8.530 8.290 0.047 0.000 0.492 11 R N 1.922 122.435 120.500 0.021 0.000 2.711 11 R HA 0.528 4.906 4.340 0.063 0.000 0.284 11 R C -1.729 174.545 176.300 -0.043 0.000 0.968 11 R CA -0.290 55.819 56.100 0.016 0.000 0.924 11 R CB 1.308 31.609 30.300 0.001 0.000 1.162 11 R HN 0.185 8.459 8.270 0.006 0.000 0.465 12 T N -0.959 113.522 114.554 -0.122 0.000 2.821 12 T HA 0.129 4.343 4.350 -0.226 0.000 0.306 12 T C -1.072 173.226 174.700 -0.670 0.000 1.313 12 T CA -1.051 60.849 62.100 -0.333 0.000 1.012 12 T CB 1.548 70.211 68.868 -0.342 0.000 1.298 12 T HN -0.146 8.064 8.240 -0.049 0.000 0.502 13 S N 0.424 115.757 115.700 -0.612 0.000 2.632 13 S HA 0.258 4.482 4.470 -0.410 0.000 0.271 13 S C -1.063 173.025 174.600 -0.853 0.000 1.260 13 S CA -0.027 57.843 58.200 -0.550 0.000 1.010 13 S CB 0.627 63.675 63.200 -0.253 0.000 0.965 13 S HN 0.070 8.121 8.310 -0.432 0.000 0.534 14 F N 0.930 120.877 119.950 -0.005 0.000 2.629 14 F HA 0.122 4.632 4.527 -0.029 0.000 0.316 14 F C -0.955 174.793 175.800 -0.087 0.000 1.081 14 F CA -1.426 56.558 58.000 -0.027 0.000 0.954 14 F CB 1.896 40.897 39.000 0.002 0.000 1.337 14 F HN -0.268 7.994 8.300 -0.063 0.000 0.474 15 K N -0.474 120.003 120.400 0.128 0.000 2.179 15 K HA 0.128 4.379 4.320 -0.115 0.000 0.238 15 K C 0.719 177.320 176.600 0.002 0.000 1.033 15 K CA -0.785 55.504 56.287 0.002 0.000 0.926 15 K CB 0.789 33.334 32.500 0.076 0.000 1.151 15 K HN 0.157 8.526 8.250 0.199 0.000 0.492 16 H N -0.503 118.601 119.070 0.056 0.000 2.563 16 H HA 0.021 4.581 4.556 0.007 0.000 0.264 16 H C 2.244 177.524 175.328 -0.080 0.000 0.957 16 H CA 1.708 57.743 56.048 -0.022 0.000 1.173 16 H CB 0.723 30.441 29.762 -0.074 0.000 1.420 16 H HN 0.447 8.731 8.280 0.008 0.000 0.551 17 H N -0.436 118.700 119.070 0.110 0.000 2.266 17 H HA -0.156 4.436 4.556 0.060 0.000 0.308 17 H C 2.051 177.385 175.328 0.010 0.000 1.057 17 H CA 3.657 59.737 56.048 0.054 0.000 1.330 17 H CB 0.134 29.918 29.762 0.036 0.000 1.400 17 H HN 0.066 8.437 8.280 0.224 0.043 0.503 18 Q N -1.103 118.773 119.800 0.127 0.000 2.045 18 Q HA -0.286 4.056 4.340 0.003 0.000 0.206 18 Q C 2.113 178.050 176.000 -0.105 0.000 0.991 18 Q CA 2.686 58.486 55.803 -0.005 0.000 0.851 18 Q CB -1.239 27.475 28.738 -0.039 0.000 0.911 18 Q HN 0.251 8.622 8.270 0.168 0.000 0.418 19 L N -1.008 120.143 121.223 -0.120 0.000 2.013 19 L HA -0.427 3.625 4.340 -0.480 0.000 0.212 19 L C 2.107 178.911 176.870 -0.111 0.000 1.073 19 L CA 2.469 57.184 54.840 -0.208 0.000 0.753 19 L CB -0.394 41.639 42.059 -0.044 0.000 0.890 19 L HN -0.457 7.749 8.230 -0.041 0.000 0.432 20 R N -2.278 118.214 120.500 -0.014 0.000 2.140 20 R HA -0.392 3.962 4.340 0.024 0.000 0.250 20 R C 2.497 178.806 176.300 0.016 0.000 1.150 20 R CA 3.139 59.246 56.100 0.011 0.000 0.966 20 R CB -0.860 29.448 30.300 0.014 0.000 0.869 20 R HN -0.453 7.826 8.270 0.014 0.000 0.445 21 T N 1.583 116.136 114.554 -0.001 0.000 2.812 21 T HA -0.325 4.066 4.350 0.067 0.000 0.264 21 T C 1.999 176.722 174.700 0.039 0.000 1.042 21 T CA 4.329 66.446 62.100 0.029 0.000 1.140 21 T CB -0.196 68.680 68.868 0.015 0.000 0.870 21 T HN -0.441 7.689 8.240 -0.015 0.101 0.445 22 M N 1.585 121.111 119.600 -0.122 0.000 2.074 22 M HA -0.403 4.082 4.480 0.010 0.000 0.259 22 M C 1.635 177.884 176.300 -0.086 0.000 1.079 22 M CA 4.429 59.581 55.300 -0.247 0.000 1.119 22 M CB -0.115 31.916 32.600 -0.948 0.000 1.297 22 M HN -0.540 7.552 8.290 -0.198 0.079 0.416 23 K N -1.151 119.202 120.400 -0.078 0.000 2.077 23 K HA -0.450 4.070 4.320 0.334 0.000 0.213 23 K C 2.584 179.322 176.600 0.230 0.000 1.051 23 K CA 3.313 59.712 56.287 0.185 0.000 0.929 23 K CB -0.436 32.164 32.500 0.167 0.000 0.715 23 K HN 0.233 8.254 8.250 -0.221 0.097 0.451 24 S N -2.082 113.715 115.700 0.162 0.000 2.370 24 S HA -0.296 4.254 4.470 0.133 0.000 0.226 24 S C 1.897 176.616 174.600 0.198 0.000 1.033 24 S CA 2.894 61.186 58.200 0.153 0.000 1.011 24 S CB -0.101 63.166 63.200 0.111 0.000 0.852 24 S HN -0.578 7.797 8.310 0.109 -0.000 0.457 25 Y N 2.552 122.943 120.300 0.153 0.000 2.200 25 Y HA -0.357 4.283 4.550 0.150 0.000 0.290 25 Y C 1.372 177.438 175.900 0.278 0.000 1.137 25 Y CA 3.038 61.265 58.100 0.212 0.000 1.163 25 Y CB -0.101 38.536 38.460 0.294 0.000 0.988 25 Y HN -0.576 7.813 8.280 0.354 0.103 0.518 26 F N -0.234 119.946 119.950 0.383 0.000 2.176 26 F HA -0.436 4.331 4.527 0.401 0.000 0.301 26 F C 0.695 176.525 175.800 0.049 0.000 1.071 26 F CA 3.097 61.213 58.000 0.192 0.000 1.289 26 F CB -0.111 38.871 39.000 -0.030 0.000 1.028 26 F HN 0.145 8.721 8.300 0.584 0.074 0.494 27 A N -3.162 119.624 122.820 -0.055 0.000 1.930 27 A HA -0.131 4.025 4.320 -0.272 0.000 0.215 27 A C 0.952 178.468 177.584 -0.113 0.000 1.176 27 A CA 1.543 53.498 52.037 -0.137 0.000 0.632 27 A CB -0.244 18.740 19.000 -0.026 0.000 0.819 27 A HN -0.704 7.501 8.150 0.134 0.025 0.445 28 I N -3.265 117.214 120.570 -0.152 0.000 2.202 28 I HA -0.274 3.791 4.170 -0.175 0.000 0.242 28 I C 0.260 176.219 176.117 -0.263 0.000 1.091 28 I CA 2.218 63.366 61.300 -0.252 0.000 1.368 28 I CB 0.550 38.304 38.000 -0.410 0.000 1.058 28 I HN -0.456 7.571 8.210 -0.119 0.111 0.410 29 N N -3.068 115.453 118.700 -0.298 0.000 2.519 29 N HA 0.110 4.831 4.740 -0.031 0.000 0.291 29 N C -0.824 174.867 175.510 0.302 0.000 1.107 29 N CA -0.810 52.211 53.050 -0.049 0.000 0.904 29 N CB 1.350 39.778 38.487 -0.099 0.000 1.500 29 N HN -0.214 7.928 8.380 -0.397 0.000 0.510 30 H N 3.300 122.391 119.070 0.034 0.000 2.395 30 H HA -0.124 4.604 4.556 0.287 0.000 0.299 30 H C -0.209 175.285 175.328 0.277 0.000 1.070 30 H CA 1.492 57.632 56.048 0.153 0.000 1.356 30 H CB 0.607 30.354 29.762 -0.025 0.000 1.401 30 H HN 0.237 8.656 8.280 0.231 0.000 0.524 31 N N -0.557 118.318 118.700 0.292 0.000 2.955 31 N HA 0.271 5.123 4.740 0.187 0.000 0.242 31 N C -2.148 173.449 175.510 0.146 0.000 1.123 31 N CA -1.662 51.499 53.050 0.185 0.000 0.949 31 N CB 0.408 38.965 38.487 0.117 0.000 1.214 31 N HN -0.456 8.065 8.380 0.235 0.000 0.504 32 P HA -0.020 4.538 4.420 0.231 0.000 0.271 32 P C -1.231 176.045 177.300 -0.040 0.000 1.216 32 P CA -0.302 62.830 63.100 0.052 0.000 0.771 32 P CB 0.490 32.004 31.700 -0.311 0.000 0.864 33 D N 4.242 124.642 120.400 0.000 0.000 2.383 33 D HA 0.006 4.633 4.640 -0.021 0.000 0.248 33 D C 1.458 177.723 176.300 -0.058 0.000 1.170 33 D CA -0.544 53.444 54.000 -0.019 0.000 0.977 33 D CB 1.381 42.185 40.800 0.007 0.000 1.120 33 D HN -0.510 8.043 8.370 0.058 -0.149 0.481 34 A N 2.553 125.345 122.820 -0.047 0.000 1.881 34 A HA -0.342 3.935 4.320 -0.071 0.000 0.219 34 A C 1.348 178.896 177.584 -0.060 0.000 1.215 34 A CA 4.060 56.064 52.037 -0.055 0.000 0.648 34 A CB -0.348 18.632 19.000 -0.034 0.000 0.832 34 A HN 0.461 8.592 8.150 -0.032 0.000 0.455 35 K N -1.435 118.943 120.400 -0.036 0.000 2.052 35 K HA -0.346 3.957 4.320 -0.028 0.000 0.215 35 K C 2.073 178.646 176.600 -0.046 0.000 1.053 35 K CA 3.071 59.341 56.287 -0.029 0.000 0.934 35 K CB -0.978 31.518 32.500 -0.007 0.000 0.717 35 K HN 0.234 8.469 8.250 -0.025 0.000 0.450 36 D N -1.046 119.323 120.400 -0.052 0.000 2.117 36 D HA -0.271 4.341 4.640 -0.046 0.000 0.197 36 D C 2.637 178.802 176.300 -0.225 0.000 0.987 36 D CA 3.407 57.344 54.000 -0.105 0.000 0.829 36 D CB -0.204 40.550 40.800 -0.077 0.000 0.961 36 D HN -0.743 7.609 8.370 -0.031 0.000 0.460 37 L N -0.635 120.452 121.223 -0.227 0.000 1.989 37 L HA -0.442 3.686 4.340 -0.353 0.000 0.211 37 L C 1.691 178.468 176.870 -0.156 0.000 1.071 37 L CA 3.718 58.412 54.840 -0.243 0.000 0.749 37 L CB -0.170 41.772 42.059 -0.195 0.000 0.890 37 L HN 0.234 8.272 8.230 -0.180 0.084 0.431 38 K N -2.510 117.828 120.400 -0.104 0.000 2.147 38 K HA -0.398 3.883 4.320 -0.065 0.000 0.205 38 K C 2.560 179.121 176.600 -0.065 0.000 1.049 38 K CA 2.807 59.052 56.287 -0.070 0.000 0.936 38 K CB -0.682 31.789 32.500 -0.048 0.000 0.722 38 K HN 0.214 8.405 8.250 -0.097 0.000 0.446 39 Q N -1.538 118.219 119.800 -0.071 0.000 2.123 39 Q HA -0.196 4.122 4.340 -0.035 0.000 0.199 39 Q C 2.476 178.438 176.000 -0.064 0.000 0.966 39 Q CA 2.656 58.429 55.803 -0.051 0.000 0.845 39 Q CB 0.289 29.008 28.738 -0.032 0.000 0.907 39 Q HN -0.397 7.717 8.270 -0.082 0.107 0.439 40 L N -0.432 120.724 121.223 -0.112 0.000 2.072 40 L HA -0.317 3.974 4.340 -0.083 0.000 0.205 40 L C 1.561 178.378 176.870 -0.088 0.000 1.079 40 L CA 2.611 57.382 54.840 -0.116 0.000 0.752 40 L CB -0.333 41.608 42.059 -0.196 0.000 0.906 40 L HN 0.237 8.286 8.230 -0.148 0.092 0.436 41 A N -3.844 118.924 122.820 -0.086 0.000 2.093 41 A HA -0.386 3.950 4.320 -0.064 -0.054 0.222 41 A C 0.986 178.543 177.584 -0.045 0.000 1.162 41 A CA 2.730 54.730 52.037 -0.062 0.000 0.655 41 A CB -0.559 18.410 19.000 -0.052 0.000 0.805 41 A HN 0.083 8.172 8.150 -0.101 0.000 0.461 42 Q N -4.172 115.603 119.800 -0.042 0.000 2.274 42 Q HA -0.105 4.220 4.340 -0.026 0.000 0.198 42 Q C 2.233 178.217 176.000 -0.027 0.000 0.955 42 Q CA 1.108 56.894 55.803 -0.029 0.000 0.859 42 Q CB 0.447 29.171 28.738 -0.024 0.000 0.956 42 Q HN -0.709 7.361 8.270 -0.049 0.171 0.516 43 K N -2.352 118.032 120.400 -0.027 0.000 2.286 43 K HA -0.257 4.057 4.320 -0.009 0.000 0.203 43 K C 1.895 178.481 176.600 -0.024 0.000 1.045 43 K CA 2.735 59.012 56.287 -0.017 0.000 0.935 43 K CB 0.357 32.853 32.500 -0.008 0.000 0.737 43 K HN -0.577 7.654 8.250 -0.031 0.000 0.460 44 T N -8.642 105.886 114.554 -0.043 0.000 3.026 44 T HA 0.065 4.393 4.350 -0.037 0.000 0.245 44 T C 0.359 175.037 174.700 -0.035 0.000 1.004 44 T CA 0.336 62.405 62.100 -0.052 0.000 1.069 44 T CB 1.887 70.689 68.868 -0.110 0.000 1.005 44 T HN -0.122 8.045 8.240 -0.049 0.044 0.472 45 G N 0.692 109.472 108.800 -0.034 0.000 2.259 45 G HA2 -0.190 3.780 3.960 -0.020 0.000 0.217 45 G HA3 -0.190 3.762 3.960 -0.014 0.000 0.217 45 G C 0.203 175.095 174.900 -0.013 0.000 1.001 45 G CA -0.168 44.920 45.100 -0.020 0.000 0.627 45 G HN -0.814 7.343 8.290 -0.041 0.109 0.501 46 L N -1.771 119.441 121.223 -0.019 0.000 2.394 46 L HA -0.008 4.347 4.340 0.024 0.000 0.229 46 L C -0.362 176.504 176.870 -0.005 0.000 1.225 46 L CA 0.398 55.238 54.840 -0.001 0.000 0.829 46 L CB 0.166 42.216 42.059 -0.016 0.000 1.195 46 L HN -0.683 7.445 8.230 -0.039 0.079 0.548 47 T N -1.549 113.012 114.554 0.011 0.000 2.925 47 T HA 0.170 4.517 4.350 -0.006 0.000 0.285 47 T C 0.960 175.660 174.700 -0.000 0.000 1.021 47 T CA -2.043 60.060 62.100 0.005 0.000 1.042 47 T CB 1.717 70.595 68.868 0.017 0.000 1.037 47 T HN -0.220 8.039 8.240 0.031 0.000 0.481 48 K N 6.484 126.875 120.400 -0.015 0.000 2.049 48 K HA -0.484 3.805 4.320 -0.052 0.000 0.219 48 K C 1.619 178.218 176.600 -0.001 0.000 1.056 48 K CA 4.615 60.886 56.287 -0.027 0.000 0.946 48 K CB -0.119 32.364 32.500 -0.029 0.000 0.723 48 K HN 0.693 8.933 8.250 -0.016 0.000 0.453 49 R N -1.785 118.725 120.500 0.017 0.000 2.103 49 R HA -0.312 4.049 4.340 0.034 0.000 0.234 49 R C 1.910 178.255 176.300 0.074 0.000 1.132 49 R CA 3.046 59.170 56.100 0.040 0.000 0.925 49 R CB -0.976 29.348 30.300 0.040 0.000 0.842 49 R HN -0.163 8.115 8.270 0.012 0.000 0.430 50 V N -1.723 118.242 119.914 0.085 0.000 2.317 50 V HA -0.525 3.695 4.120 0.167 0.000 0.251 50 V C 2.131 178.320 176.094 0.158 0.000 1.065 50 V CA 3.777 66.158 62.300 0.135 0.000 1.049 50 V CB -0.445 31.457 31.823 0.132 0.000 0.651 50 V HN -0.210 8.020 8.190 0.066 0.000 0.450 51 L N -1.091 120.193 121.223 0.100 0.000 1.976 51 L HA -0.379 4.075 4.340 0.191 0.000 0.209 51 L C 2.583 179.616 176.870 0.271 0.000 1.071 51 L CA 3.124 58.058 54.840 0.157 0.000 0.746 51 L CB -0.656 41.403 42.059 0.001 0.000 0.890 51 L HN 0.058 8.238 8.230 0.053 0.082 0.432 52 Q N -2.066 117.795 119.800 0.101 0.000 2.082 52 Q HA -0.473 3.881 4.340 0.022 0.000 0.211 52 Q C 2.957 179.071 176.000 0.189 0.000 1.002 52 Q CA 3.181 59.037 55.803 0.089 0.000 0.868 52 Q CB -0.372 28.387 28.738 0.035 0.000 0.931 52 Q HN 0.150 8.444 8.270 0.040 0.000 0.414 53 V N -0.474 119.548 119.914 0.180 0.000 2.216 53 V HA -0.391 3.994 4.120 0.120 -0.194 0.243 53 V C 2.031 178.249 176.094 0.205 0.000 1.044 53 V CA 4.245 66.645 62.300 0.166 0.000 0.995 53 V CB -0.311 31.602 31.823 0.150 0.000 0.633 53 V HN -0.052 8.234 8.190 0.156 -0.002 0.446 54 W N 1.349 122.680 121.300 0.052 0.000 2.277 54 W HA -0.515 4.116 4.660 -0.049 0.000 0.327 54 W C 1.782 178.247 176.519 -0.089 0.000 1.284 54 W CA 4.280 61.591 57.345 -0.056 0.000 1.277 54 W CB -0.157 29.176 29.460 -0.211 0.000 1.141 54 W HN -0.138 8.270 8.180 0.379 0.000 0.482 55 F N -3.327 116.818 119.950 0.325 0.000 2.095 55 F HA -0.609 3.980 4.527 0.103 0.000 0.298 55 F C 2.250 177.983 175.800 -0.112 0.000 1.104 55 F CA 4.595 62.683 58.000 0.147 0.000 1.232 55 F CB -0.368 38.776 39.000 0.240 0.000 0.987 55 F HN 0.167 9.007 8.300 0.895 -0.003 0.475 56 Q N -2.375 117.518 119.800 0.155 0.000 2.135 56 Q HA -0.532 3.865 4.340 0.096 0.000 0.204 56 Q C 2.571 178.527 176.000 -0.072 0.000 0.981 56 Q CA 3.425 59.262 55.803 0.057 0.000 0.856 56 Q CB -0.252 28.529 28.738 0.072 0.000 0.902 56 Q HN -0.249 8.092 8.270 0.243 0.075 0.425 57 N N -0.475 118.124 118.700 -0.168 0.000 2.120 57 N HA -0.308 4.346 4.740 -0.143 0.000 0.188 57 N C 1.813 177.103 175.510 -0.368 0.000 1.024 57 N CA 3.179 56.082 53.050 -0.245 0.000 0.852 57 N CB 0.009 38.324 38.487 -0.286 0.000 1.003 57 N HN 0.004 8.204 8.380 -0.137 0.098 0.424 58 A N 1.555 123.990 122.820 -0.643 0.000 1.849 58 A HA -0.520 3.362 4.320 -0.730 0.000 0.217 58 A C 1.531 178.873 177.584 -0.404 0.000 1.202 58 A CA 3.290 54.853 52.037 -0.790 0.000 0.629 58 A CB -0.540 17.584 19.000 -1.460 0.000 0.834 58 A HN -0.080 7.534 8.150 -0.750 0.086 0.447 59 R N -2.170 118.184 120.500 -0.245 0.000 2.153 59 R HA -0.455 4.005 4.340 0.200 0.000 0.252 59 R C 2.245 178.587 176.300 0.069 0.000 1.158 59 R CA 3.548 59.683 56.100 0.059 0.000 0.975 59 R CB -0.315 30.065 30.300 0.132 0.000 0.871 59 R HN -0.359 7.736 8.270 -0.292 0.000 0.450 60 A N -1.910 120.902 122.820 -0.014 0.000 1.897 60 A HA -0.117 4.224 4.320 0.035 0.000 0.215 60 A C 1.419 179.001 177.584 -0.003 0.000 1.181 60 A CA 2.416 54.453 52.037 -0.001 0.000 0.620 60 A CB -0.883 18.098 19.000 -0.030 0.000 0.821 60 A HN -0.603 7.395 8.150 -0.075 0.107 0.443 61 K N -1.548 118.816 120.400 -0.060 0.000 1.985 61 K HA -0.268 4.017 4.320 -0.058 0.000 0.210 61 K C 2.382 178.985 176.600 0.005 0.000 1.047 61 K CA 2.642 58.892 56.287 -0.063 0.000 0.932 61 K CB 0.128 32.541 32.500 -0.145 0.000 0.716 61 K HN -0.486 7.606 8.250 -0.126 0.082 0.439 62 F N 1.069 120.966 119.950 -0.088 0.000 2.063 62 F HA -0.350 4.446 4.527 -0.003 -0.271 0.298 62 F C 1.656 177.473 175.800 0.028 0.000 1.109 62 F CA 3.537 61.539 58.000 0.003 0.000 1.212 62 F CB 0.007 39.073 39.000 0.111 0.000 0.973 62 F HN 0.377 8.743 8.300 0.111 0.000 0.480 63 R N -2.916 117.760 120.500 0.294 0.000 2.204 63 R HA -0.513 3.988 4.340 0.269 0.000 0.253 63 R C 2.541 178.872 176.300 0.052 0.000 1.172 63 R CA 3.210 59.422 56.100 0.186 0.000 0.994 63 R CB -0.488 29.891 30.300 0.132 0.000 0.874 63 R HN -0.499 7.957 8.270 0.310 0.000 0.462 64 R N -1.210 119.284 120.500 -0.010 0.000 2.052 64 R HA -0.209 4.115 4.340 -0.028 0.000 0.224 64 R C 1.537 177.770 176.300 -0.112 0.000 1.149 64 R CA 3.115 59.184 56.100 -0.051 0.000 0.962 64 R CB 0.108 30.377 30.300 -0.053 0.000 0.856 64 R HN 0.289 8.367 8.270 0.001 0.193 0.433 65 N N -0.828 117.748 118.700 -0.208 0.000 2.520 65 N HA -0.317 4.314 4.740 -0.181 0.000 0.185 65 N C 1.485 176.788 175.510 -0.344 0.000 1.068 65 N CA 2.117 55.000 53.050 -0.278 0.000 0.911 65 N CB -0.275 37.999 38.487 -0.355 0.000 0.961 65 N HN -0.685 7.567 8.380 -0.214 0.000 0.446 66 L N -0.631 120.383 121.223 -0.349 0.000 2.072 66 L HA -0.046 4.129 4.340 -0.276 0.000 0.205 66 L C 1.335 178.175 176.870 -0.050 0.000 1.079 66 L CA 2.692 57.422 54.840 -0.185 0.000 0.752 66 L CB 0.424 42.548 42.059 0.108 0.000 0.906 66 L HN 0.084 8.077 8.230 -0.292 0.062 0.436 67 L N -5.045 116.157 121.223 -0.035 0.000 2.209 67 L HA 0.089 4.432 4.340 0.004 0.000 0.207 67 L C 0.787 177.639 176.870 -0.030 0.000 1.094 67 L CA 0.822 55.654 54.840 -0.013 0.000 0.790 67 L CB 0.057 42.115 42.059 -0.001 0.000 0.932 67 L HN -0.831 7.373 8.230 -0.043 0.000 0.447 68 R N -0.569 119.899 120.500 -0.054 0.000 2.811 68 R HA -0.243 4.075 4.340 -0.037 0.000 0.265 68 R C 0.281 176.554 176.300 -0.046 0.000 1.026 68 R CA 0.645 56.714 56.100 -0.051 0.000 1.142 68 R CB 0.620 30.879 30.300 -0.068 0.000 1.027 68 R HN -0.711 7.515 8.270 -0.073 0.000 0.465 69 Q N 1.397 121.177 119.800 -0.034 0.000 2.047 69 Q HA -0.350 3.978 4.340 -0.019 0.000 0.211 69 Q C 0.069 176.050 176.000 -0.031 0.000 1.005 69 Q CA 2.357 58.145 55.803 -0.026 0.000 0.866 69 Q CB -0.136 28.589 28.738 -0.021 0.000 0.938 69 Q HN 0.211 8.462 8.270 -0.031 0.000 0.414 70 E N -0.074 120.100 120.200 -0.042 0.000 2.829 70 E HA -0.209 4.121 4.350 -0.032 0.000 0.264 70 E C -1.315 175.255 176.600 -0.050 0.000 0.922 70 E CA 1.070 57.442 56.400 -0.047 0.000 0.960 70 E CB -0.065 29.595 29.700 -0.066 0.000 0.918 70 E HN 0.155 8.489 8.360 -0.044 0.000 0.497 71 N N 0.074 118.759 118.700 -0.025 0.000 3.171 71 N HA -0.015 4.718 4.740 -0.011 0.000 0.239 71 N C -0.694 174.826 175.510 0.017 0.000 1.275 71 N CA -0.197 52.850 53.050 -0.004 0.000 0.920 71 N CB 1.913 40.403 38.487 0.004 0.000 1.554 71 N HN -0.140 8.229 8.380 -0.018 0.000 0.504 72 G N -0.290 108.535 108.800 0.041 0.000 2.705 72 G HA2 0.683 4.661 3.960 0.030 0.000 0.299 72 G HA3 0.683 4.677 3.960 0.056 0.000 0.299 72 G C -0.902 174.020 174.900 0.037 0.000 1.315 72 G CA -0.335 44.790 45.100 0.042 0.000 1.045 72 G HN 0.573 8.899 8.290 0.061 0.000 0.517 73 G N -1.691 107.127 108.800 0.030 0.000 2.916 73 G HA2 -0.277 3.695 3.960 0.019 0.000 0.533 73 G HA3 -0.277 3.699 3.960 0.026 0.000 0.533 73 G C -0.845 174.065 174.900 0.017 0.000 1.516 73 G CA -0.703 44.411 45.100 0.023 0.000 0.944 73 G HN -0.287 8.021 8.290 0.030 0.000 0.555 74 V N 0.465 120.387 119.914 0.013 0.000 2.408 74 V HA 0.140 4.266 4.120 0.009 0.000 0.267 74 V C -0.194 175.906 176.094 0.010 0.000 1.047 74 V CA 0.555 62.861 62.300 0.010 0.000 0.937 74 V CB 0.003 31.831 31.823 0.007 0.000 0.999 74 V HN -0.020 8.177 8.190 0.012 0.000 0.472 75 S N 5.499 121.205 115.700 0.010 0.000 2.579 75 S HA 0.227 4.703 4.470 0.009 0.000 0.272 75 S C -0.886 173.719 174.600 0.007 0.000 1.141 75 S CA -0.340 57.866 58.200 0.009 0.000 0.843 75 S CB 0.916 64.124 63.200 0.013 0.000 1.122 75 S HN 0.269 8.585 8.310 0.009 0.000 0.468 76 G N 1.198 110.002 108.800 0.006 0.000 2.494 76 G HA2 0.328 4.290 3.960 0.004 0.000 0.308 76 G HA3 0.328 4.290 3.960 0.004 0.000 0.308 76 G C -2.720 172.182 174.900 0.004 0.000 1.263 76 G CA 0.225 45.328 45.100 0.005 0.000 0.840 76 G HN 0.115 8.409 8.290 0.007 0.000 0.479 77 P HA 0.074 4.496 4.420 0.003 0.000 0.219 77 P C -0.310 176.991 177.300 0.003 0.000 1.150 77 P CA 0.086 63.187 63.100 0.003 0.000 0.814 77 P CB 0.200 31.901 31.700 0.002 0.000 0.787 78 S N 0.154 115.855 115.700 0.003 0.000 2.931 78 S HA -0.227 4.244 4.470 0.002 0.000 0.342 78 S C 0.137 174.738 174.600 0.003 0.000 1.220 78 S CA 0.345 58.546 58.200 0.002 0.000 1.045 78 S CB 0.568 63.769 63.200 0.002 0.000 0.758 78 S HN -0.426 7.862 8.310 0.003 0.024 0.508 79 S N 3.277 118.979 115.700 0.002 0.000 3.225 79 S HA -0.319 4.152 4.470 0.003 0.000 0.378 79 S C 0.045 174.646 174.600 0.002 0.000 1.190 79 S CA 1.061 59.263 58.200 0.002 0.000 1.104 79 S CB 0.185 63.386 63.200 0.002 0.000 0.795 79 S HN 0.251 8.562 8.310 0.002 0.000 0.517 80 G N 0.000 108.802 108.800 0.003 0.000 5.446 80 G HA2 0.000 nan 3.960 nan 0.000 0.244 80 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 80 G CA 0.000 45.102 45.100 0.003 0.000 0.502 80 G HN 0.000 8.292 8.290 0.004 0.000 0.925