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 2ec3_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGGSG HFRCDSSRWc HDNGVNYKIG EKWDRQGENG QMMScTcLGN DATA SEQUENCE GKGEFKcDPH EATCYDDG 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 3.963 3.960 0.004 0.000 0.244 1 G C 0.000 174.903 174.900 0.004 0.000 0.946 1 G CA 0.000 45.102 45.100 0.004 0.000 0.502 2 S N -1.463 114.240 115.700 0.004 0.000 2.720 2 S HA 0.211 4.684 4.470 0.005 0.000 0.287 2 S C -0.885 173.718 174.600 0.005 0.000 1.168 2 S CA -0.402 57.801 58.200 0.005 0.000 0.832 2 S CB 1.527 64.729 63.200 0.004 0.000 1.166 2 S HN -0.023 8.289 8.310 0.004 0.000 0.493 3 S N 0.419 116.122 115.700 0.006 0.000 3.631 3 S HA -0.216 4.258 4.470 0.007 0.000 0.366 3 S C 0.639 175.243 174.600 0.008 0.000 0.993 3 S CA 0.402 58.606 58.200 0.007 0.000 1.167 3 S CB -0.563 62.640 63.200 0.006 0.000 0.909 3 S HN 0.392 8.706 8.310 0.006 0.000 0.478 4 G N 0.469 109.274 108.800 0.008 0.000 2.424 4 G HA2 -0.208 3.757 3.960 0.008 0.000 0.214 4 G HA3 -0.208 3.758 3.960 0.009 0.000 0.214 4 G C 0.534 175.440 174.900 0.011 0.000 1.202 4 G CA 0.490 45.595 45.100 0.009 0.000 0.793 4 G HN 0.133 8.426 8.290 0.008 0.002 0.534 5 S N -0.450 115.257 115.700 0.012 0.000 2.672 5 S HA 0.367 4.846 4.470 0.014 0.000 0.276 5 S C -0.883 173.726 174.600 0.015 0.000 1.207 5 S CA -0.358 57.851 58.200 0.015 0.000 1.002 5 S CB 0.904 64.114 63.200 0.017 0.000 0.998 5 S HN -0.408 7.910 8.310 0.012 0.000 0.542 6 S N -0.190 115.520 115.700 0.018 0.000 2.580 6 S HA 0.140 4.621 4.470 0.019 0.000 0.281 6 S C -1.621 172.993 174.600 0.023 0.000 1.129 6 S CA 0.496 58.707 58.200 0.019 0.000 0.862 6 S CB 0.839 64.048 63.200 0.016 0.000 1.090 6 S HN -0.044 8.277 8.310 0.018 0.000 0.451 7 G N 1.426 110.243 108.800 0.028 0.000 2.249 7 G HA2 0.474 4.457 3.960 0.039 0.000 0.252 7 G HA3 0.474 4.454 3.960 0.033 0.000 0.252 7 G C -0.954 173.971 174.900 0.042 0.000 1.697 7 G CA 0.345 45.466 45.100 0.035 0.000 0.916 7 G HN 0.922 9.228 8.290 0.026 0.000 0.725 8 G N 2.279 111.113 108.800 0.058 0.000 2.698 8 G HA2 -0.184 3.827 3.960 0.085 0.000 0.360 8 G HA3 -0.184 3.809 3.960 0.054 0.000 0.360 8 G C -0.854 174.091 174.900 0.075 0.000 1.005 8 G CA -0.494 44.648 45.100 0.070 0.000 1.293 8 G HN 0.041 8.371 8.290 0.067 0.000 0.590 9 S N 1.182 116.949 115.700 0.111 0.000 2.661 9 S HA 0.187 4.660 4.470 0.005 0.000 0.265 9 S C 0.652 175.297 174.600 0.076 0.000 1.225 9 S CA -0.032 58.191 58.200 0.039 0.000 0.986 9 S CB 1.073 64.220 63.200 -0.088 0.000 1.008 9 S HN 0.311 8.722 8.310 0.170 0.000 0.565 10 G N 0.864 109.646 108.800 -0.030 0.000 4.477 10 G HA2 0.343 4.373 3.960 0.117 0.000 0.319 10 G HA3 0.343 4.313 3.960 0.018 0.000 0.319 10 G C -0.114 174.788 174.900 0.003 0.000 1.391 10 G CA -0.421 44.700 45.100 0.034 0.000 1.261 10 G HN 0.197 8.418 8.290 -0.115 0.000 0.556 11 H N 0.178 119.281 119.070 0.055 0.000 2.321 11 H HA -0.207 4.320 4.556 -0.049 0.000 0.300 11 H C 0.859 176.138 175.328 -0.081 0.000 1.087 11 H CA 2.498 58.535 56.048 -0.019 0.000 1.319 11 H CB 0.484 30.236 29.762 -0.017 0.000 1.379 11 H HN -0.115 8.398 8.280 0.389 0.000 0.501 12 F N -1.583 118.441 119.950 0.123 0.000 2.380 12 F HA -0.006 4.549 4.527 0.048 0.000 0.325 12 F C -0.026 175.789 175.800 0.025 0.000 1.136 12 F CA 0.009 58.040 58.000 0.052 0.000 1.171 12 F CB 0.922 39.938 39.000 0.027 0.000 1.230 12 F HN -0.276 8.327 8.300 0.505 0.000 0.554 13 R N 2.308 122.933 120.500 0.207 0.000 2.748 13 R HA 0.217 4.619 4.340 0.102 0.000 0.283 13 R C -0.801 175.564 176.300 0.109 0.000 1.507 13 R CA -1.535 54.635 56.100 0.115 0.000 1.666 13 R CB -1.693 28.642 30.300 0.058 0.000 1.237 13 R HN 0.217 8.634 8.270 0.245 0.000 0.633 14 C N 0.352 119.712 119.300 0.101 0.000 2.820 14 C HA 0.074 4.563 4.460 0.047 0.000 0.359 14 C C 0.685 175.694 174.990 0.031 0.000 1.357 14 C CA -0.308 58.736 59.018 0.042 0.000 2.197 14 C CB 0.317 28.048 27.740 -0.015 0.000 2.569 14 C HN -0.160 8.139 8.230 0.116 0.000 0.753 15 D N -0.175 120.225 120.400 0.000 0.000 2.894 15 D HA 0.040 4.713 4.640 0.056 0.000 0.248 15 D C -1.329 174.995 176.300 0.040 0.000 1.291 15 D CA -0.149 53.867 54.000 0.028 0.000 0.840 15 D CB -1.135 39.677 40.800 0.021 0.000 1.044 15 D HN 0.062 8.411 8.370 -0.035 0.000 0.484 16 S N 0.366 116.093 115.700 0.046 0.000 2.512 16 S HA 0.259 4.827 4.470 0.163 0.000 0.291 16 S C -0.053 174.685 174.600 0.230 0.000 1.151 16 S CA -1.150 57.121 58.200 0.118 0.000 1.120 16 S CB 0.079 63.280 63.200 0.001 0.000 1.029 16 S HN -0.364 7.882 8.310 0.037 0.086 0.485 17 S N 5.835 121.730 115.700 0.325 0.000 2.670 17 S HA 0.183 4.755 4.470 0.169 0.000 0.241 17 S C 0.059 174.773 174.600 0.189 0.000 1.077 17 S CA 0.531 58.857 58.200 0.210 0.000 0.899 17 S CB 1.459 64.745 63.200 0.143 0.000 0.835 17 S HN 0.031 8.614 8.310 0.455 0.000 0.481 18 R N 1.268 121.887 120.500 0.200 0.000 2.997 18 R HA 0.314 4.642 4.340 -0.020 0.000 0.358 18 R C -1.615 174.455 176.300 -0.382 0.000 1.191 18 R CA -0.426 55.614 56.100 -0.100 0.000 1.113 18 R CB -0.211 29.948 30.300 -0.235 0.000 1.433 18 R HN -0.047 8.467 8.270 0.405 0.000 0.584 19 W N -2.277 119.070 121.300 0.079 0.000 3.062 19 W HA 0.481 5.194 4.660 0.089 0.000 0.336 19 W C -1.302 175.297 176.519 0.135 0.000 1.224 19 W CA -1.011 56.383 57.345 0.083 0.000 1.159 19 W CB 2.996 32.477 29.460 0.035 0.000 1.454 19 W HN -0.611 7.711 8.180 0.347 0.067 0.569 20 c N -1.339 117.501 118.600 0.399 0.000 2.719 20 c HA 0.388 5.207 4.570 0.414 0.000 0.327 20 c C -2.205 172.077 174.090 0.319 0.000 1.238 20 c CA -1.271 55.295 56.329 0.395 0.000 1.727 20 c CB 3.593 46.371 42.510 0.446 0.000 2.256 20 c HN 0.499 8.967 8.230 0.398 0.000 0.489 21 H N 0.298 119.503 119.070 0.225 0.000 3.026 21 H HA 0.557 5.276 4.556 -0.058 -0.197 0.352 21 H C -1.922 173.497 175.328 0.152 0.000 1.090 21 H CA -0.058 56.045 56.048 0.091 0.000 1.268 21 H CB 3.144 32.940 29.762 0.056 0.000 1.816 21 H HN 0.445 9.024 8.280 0.498 0.000 0.518 22 D N 5.641 125.753 120.400 -0.481 0.000 2.954 22 D HA 0.103 4.706 4.640 -0.061 0.000 0.266 22 D C -0.200 175.853 176.300 -0.413 0.000 1.277 22 D CA 0.807 54.630 54.000 -0.294 0.000 1.130 22 D CB 2.362 43.036 40.800 -0.210 0.000 1.440 22 D HN 0.241 8.277 8.370 -0.557 0.000 0.427 23 N N -1.118 117.346 118.700 -0.393 0.000 2.553 23 N HA 0.196 4.825 4.740 -0.186 0.000 0.298 23 N C -0.517 174.849 175.510 -0.240 0.000 1.596 23 N CA -0.425 52.481 53.050 -0.239 0.000 0.910 23 N CB 0.565 38.995 38.487 -0.096 0.000 1.336 23 N HN -0.360 7.812 8.380 -0.346 0.000 0.497 24 G N -0.922 107.649 108.800 -0.381 0.000 2.248 24 G HA2 -0.363 3.732 3.960 0.225 0.000 0.263 24 G HA3 -0.363 3.585 3.960 -0.020 0.000 0.263 24 G C -1.486 173.297 174.900 -0.195 0.000 1.082 24 G CA 0.330 45.387 45.100 -0.073 0.000 0.863 24 G HN -0.108 7.528 8.290 -0.995 0.058 0.495 25 V N -0.927 118.744 119.914 -0.405 0.000 2.808 25 V HA 0.071 3.937 4.120 -0.424 0.000 0.308 25 V C -1.907 173.612 176.094 -0.958 0.000 1.099 25 V CA -1.269 60.639 62.300 -0.654 0.000 0.920 25 V CB 4.204 35.542 31.823 -0.807 0.000 1.014 25 V HN -0.592 7.297 8.190 -0.501 0.000 0.425 26 N N 4.288 122.613 118.700 -0.625 0.000 2.406 26 N HA 0.219 4.992 4.740 -0.271 -0.197 0.251 26 N C -0.759 174.515 175.510 -0.393 0.000 1.069 26 N CA -0.550 52.284 53.050 -0.360 0.000 0.947 26 N CB 0.294 38.718 38.487 -0.104 0.000 1.111 26 N HN 0.116 8.225 8.380 -0.452 0.000 0.497 27 Y N 3.186 123.466 120.300 -0.033 0.000 2.387 27 Y HA 0.134 4.778 4.550 -0.049 -0.124 0.330 27 Y C 0.184 176.114 175.900 0.051 0.000 1.133 27 Y CA -1.250 56.805 58.100 -0.074 0.000 1.152 27 Y CB 2.230 40.457 38.460 -0.388 0.000 1.215 27 Y HN -0.601 7.557 8.280 -0.204 0.000 0.466 28 K N 0.608 121.115 120.400 0.178 0.000 2.172 28 K HA 0.337 4.552 4.320 -0.175 0.000 0.276 28 K C -0.015 176.619 176.600 0.057 0.000 1.013 28 K CA -1.447 54.836 56.287 -0.005 0.000 0.913 28 K CB 2.203 34.674 32.500 -0.049 0.000 1.055 28 K HN 0.462 9.242 8.250 0.227 -0.394 0.461 29 I N 3.456 124.013 120.570 -0.023 0.000 3.045 29 I HA -0.697 3.531 4.170 0.097 0.000 0.306 29 I C 1.161 177.305 176.117 0.045 0.000 1.232 29 I CA 2.444 63.762 61.300 0.030 0.000 1.415 29 I CB -1.451 36.534 38.000 -0.026 0.000 1.364 29 I HN 0.520 8.644 8.210 -0.144 0.000 0.538 30 G N 6.233 115.083 108.800 0.083 0.000 2.349 30 G HA2 -0.389 3.627 3.960 0.042 0.000 0.213 30 G HA3 -0.389 3.594 3.960 0.038 0.000 0.213 30 G C -0.295 174.649 174.900 0.073 0.000 1.044 30 G CA -0.328 44.806 45.100 0.057 0.000 0.633 30 G HN 0.593 8.824 8.290 0.120 0.131 0.506 31 E N 1.925 122.202 120.200 0.129 0.000 2.504 31 E HA -0.234 4.185 4.350 0.115 0.000 0.266 31 E C -1.097 175.591 176.600 0.147 0.000 1.239 31 E CA 1.412 57.915 56.400 0.171 0.000 1.064 31 E CB 0.750 30.610 29.700 0.268 0.000 0.996 31 E HN 0.153 8.409 8.360 0.132 0.184 0.479 32 K N -2.321 118.161 120.400 0.136 0.000 2.527 32 K HA 0.898 5.187 4.320 -0.423 -0.223 0.260 32 K C -0.855 175.786 176.600 0.069 0.000 0.937 32 K CA -0.833 55.393 56.287 -0.101 0.000 0.826 32 K CB 2.557 34.954 32.500 -0.172 0.000 1.359 32 K HN 0.148 8.506 8.250 0.179 0.000 0.434 33 W N 0.436 121.595 121.300 -0.234 0.000 3.038 33 W HA 0.408 4.997 4.660 -0.118 0.000 0.347 33 W C -2.247 174.151 176.519 -0.203 0.000 1.219 33 W CA -1.589 55.636 57.345 -0.201 0.000 1.142 33 W CB 1.369 30.671 29.460 -0.265 0.000 1.484 33 W HN 0.268 7.809 8.180 -1.066 0.000 0.586 34 D N 1.192 121.635 120.400 0.071 0.000 2.217 34 D HA 0.572 5.228 4.640 -0.175 -0.122 0.248 34 D C -0.208 176.132 176.300 0.067 0.000 1.008 34 D CA -0.617 53.362 54.000 -0.036 0.000 0.914 34 D CB 2.013 42.800 40.800 -0.022 0.000 1.182 34 D HN -0.065 8.429 8.370 0.208 0.000 0.451 35 R N -0.992 119.505 120.500 -0.006 0.000 2.829 35 R HA 0.324 4.707 4.340 0.071 0.000 0.267 35 R C -1.892 174.412 176.300 0.006 0.000 1.051 35 R CA -1.637 54.486 56.100 0.037 0.000 0.927 35 R CB 1.914 32.250 30.300 0.060 0.000 1.292 35 R HN -0.071 8.157 8.270 -0.069 0.000 0.445 36 Q N 0.829 120.642 119.800 0.021 0.000 2.214 36 Q HA 0.242 4.681 4.340 0.006 -0.096 0.251 36 Q C -0.814 175.194 176.000 0.014 0.000 0.936 36 Q CA -0.874 54.938 55.803 0.014 0.000 0.894 36 Q CB 2.276 31.026 28.738 0.021 0.000 1.252 36 Q HN 0.156 8.448 8.270 0.037 0.000 0.448 37 G N 1.494 110.300 108.800 0.009 0.000 2.521 37 G HA2 0.404 4.372 3.960 0.014 0.000 0.323 37 G HA3 0.404 4.401 3.960 0.007 -0.034 0.323 37 G C -1.153 173.757 174.900 0.016 0.000 1.211 37 G CA -1.153 43.954 45.100 0.011 0.000 0.979 37 G HN 0.328 8.622 8.290 0.007 0.000 0.490 38 E N -0.576 119.635 120.200 0.018 0.000 2.077 38 E HA -0.387 3.976 4.350 0.022 0.000 0.193 38 E C 0.865 177.474 176.600 0.015 0.000 0.989 38 E CA 2.209 58.620 56.400 0.018 0.000 0.800 38 E CB -0.005 29.706 29.700 0.018 0.000 0.746 38 E HN 0.506 8.876 8.360 0.017 0.000 0.452 39 N N -2.452 116.255 118.700 0.012 0.000 2.182 39 N HA -0.072 4.674 4.740 0.010 0.000 0.186 39 N C 0.635 176.150 175.510 0.009 0.000 1.036 39 N CA 0.839 53.894 53.050 0.009 0.000 0.850 39 N CB 0.324 38.816 38.487 0.008 0.000 1.010 39 N HN -0.198 8.189 8.380 0.011 0.000 0.432 40 G N -3.198 105.607 108.800 0.008 0.000 3.976 40 G HA2 -0.110 3.855 3.960 0.008 0.000 0.178 40 G HA3 -0.110 3.853 3.960 0.006 0.000 0.178 40 G C -0.472 174.430 174.900 0.004 0.000 0.859 40 G CA -0.200 44.904 45.100 0.007 0.000 0.895 40 G HN -0.247 8.047 8.290 0.007 0.000 0.390 41 Q N 0.546 120.347 119.800 0.002 0.000 2.793 41 Q HA -0.134 4.205 4.340 -0.002 0.000 0.220 41 Q C -1.077 174.919 176.000 -0.005 0.000 1.123 41 Q CA 0.395 56.198 55.803 -0.001 0.000 1.073 41 Q CB 1.001 29.739 28.738 0.000 0.000 1.315 41 Q HN -0.043 8.578 8.270 0.004 -0.349 0.619 42 M N -2.967 116.625 119.600 -0.014 0.000 2.367 42 M HA 0.765 5.405 4.480 -0.022 -0.173 0.339 42 M C -1.251 175.022 176.300 -0.046 0.000 1.177 42 M CA -0.422 54.860 55.300 -0.029 0.000 1.068 42 M CB 3.077 35.653 32.600 -0.040 0.000 1.602 42 M HN -0.074 8.209 8.290 -0.012 0.000 0.457 43 M N 0.386 119.946 119.600 -0.068 0.000 2.465 43 M HA 0.298 4.738 4.480 -0.065 0.000 0.316 43 M C -1.266 174.909 176.300 -0.209 0.000 1.121 43 M CA -0.645 54.599 55.300 -0.093 0.000 0.934 43 M CB 4.446 37.013 32.600 -0.054 0.000 1.692 43 M HN 0.256 8.388 8.290 -0.060 0.122 0.444 44 S N 2.048 117.581 115.700 -0.279 0.000 2.442 44 S HA 0.626 4.980 4.470 -0.513 -0.192 0.297 44 S C -0.916 173.397 174.600 -0.477 0.000 1.131 44 S CA -0.616 57.302 58.200 -0.469 0.000 1.092 44 S CB 1.144 63.895 63.200 -0.748 0.000 0.998 44 S HN -0.163 8.050 8.310 -0.162 0.000 0.478 45 c N 5.291 123.365 118.600 -0.877 0.000 2.435 45 c HA 0.765 5.186 4.570 -0.535 -0.172 0.333 45 c C -0.732 172.655 174.090 -1.172 0.000 1.202 45 c CA -1.308 54.406 56.329 -1.026 0.000 1.830 45 c CB 2.949 44.619 42.510 -1.401 0.000 2.326 45 c HN 0.235 7.788 8.230 -1.128 0.000 0.507 46 T N 4.422 118.607 114.554 -0.615 0.000 2.864 46 T HA 0.483 4.779 4.350 -0.436 -0.208 0.299 46 T C -0.543 174.120 174.700 -0.062 0.000 1.011 46 T CA -0.611 61.283 62.100 -0.342 0.000 0.975 46 T CB 1.814 70.592 68.868 -0.150 0.000 0.962 46 T HN 0.285 8.303 8.240 -0.371 0.000 0.448 47 c N 8.757 127.427 118.600 0.116 0.000 2.590 47 c HA -0.200 4.652 4.570 0.470 0.000 0.411 47 c C 0.194 174.398 174.090 0.190 0.000 1.420 47 c CA 1.393 57.916 56.329 0.322 0.000 1.643 47 c CB -1.022 41.727 42.510 0.398 0.000 2.528 47 c HN 0.366 8.668 8.230 0.120 0.000 0.606 48 L N 6.348 127.690 121.223 0.197 0.000 2.515 48 L HA 0.270 4.659 4.340 0.082 0.000 0.202 48 L C 0.877 177.803 176.870 0.094 0.000 1.056 48 L CA 0.170 55.077 54.840 0.111 0.000 0.847 48 L CB 1.199 43.308 42.059 0.085 0.000 1.131 48 L HN 0.504 8.902 8.230 0.280 0.000 0.484 49 G N -4.005 104.868 108.800 0.121 0.000 3.355 49 G HA2 -0.387 3.645 3.960 0.120 0.000 0.247 49 G HA3 -0.387 3.611 3.960 0.063 0.000 0.247 49 G C -0.932 174.006 174.900 0.064 0.000 1.818 49 G CA 0.326 45.481 45.100 0.092 0.000 1.309 49 G HN 0.082 8.352 8.290 0.165 0.118 0.546 50 N N 2.820 121.545 118.700 0.042 0.000 2.710 50 N HA -0.485 4.269 4.740 0.023 0.000 0.249 50 N C -0.264 175.264 175.510 0.030 0.000 1.059 50 N CA 1.152 54.219 53.050 0.028 0.000 0.720 50 N CB -1.483 37.015 38.487 0.019 0.000 0.983 50 N HN 0.285 8.687 8.380 0.037 0.000 0.544 51 G N -2.700 106.124 108.800 0.041 0.000 2.181 51 G HA2 -0.197 3.787 3.960 0.040 0.000 0.098 51 G HA3 -0.197 3.786 3.960 0.039 0.000 0.098 51 G C -0.911 174.030 174.900 0.069 0.000 1.237 51 G CA -0.283 44.844 45.100 0.046 0.000 1.238 51 G HN -0.327 7.974 8.290 0.043 0.015 0.468 52 K N 3.141 123.588 120.400 0.078 0.000 2.057 52 K HA -0.211 4.176 4.320 0.112 0.000 0.207 52 K C -0.062 176.630 176.600 0.153 0.000 1.049 52 K CA 1.396 57.748 56.287 0.110 0.000 0.931 52 K CB 0.151 32.711 32.500 0.100 0.000 0.714 52 K HN 0.160 8.448 8.250 0.062 0.000 0.440 53 G N -2.819 106.074 108.800 0.155 0.000 4.047 53 G HA2 -0.126 3.949 3.960 0.193 0.000 0.230 53 G HA3 -0.126 4.247 3.960 0.281 -0.245 0.230 53 G C -1.777 173.282 174.900 0.265 0.000 3.044 53 G CA -0.616 44.619 45.100 0.225 0.000 0.881 53 G HN -0.474 7.886 8.290 0.117 0.000 0.377 54 E N 1.209 121.487 120.200 0.130 0.000 2.442 54 E HA -0.072 4.181 4.350 -0.161 0.000 0.260 54 E C -1.160 175.531 176.600 0.152 0.000 1.148 54 E CA 0.233 56.633 56.400 0.002 0.000 0.976 54 E CB 1.225 30.905 29.700 -0.034 0.000 0.967 54 E HN -0.139 8.206 8.360 0.097 0.073 0.454 55 F N -4.950 115.063 119.950 0.106 0.000 2.770 55 F HA 0.445 5.013 4.527 0.068 0.000 0.313 55 F C -2.034 173.788 175.800 0.037 0.000 1.154 55 F CA -1.564 56.492 58.000 0.093 0.000 0.923 55 F CB 2.612 41.733 39.000 0.203 0.000 1.301 55 F HN -0.078 7.915 8.300 -0.511 0.000 0.449 56 K N -2.960 117.614 120.400 0.290 0.000 2.409 56 K HA 0.555 4.953 4.320 0.130 0.000 0.252 56 K C -2.514 174.140 176.600 0.089 0.000 1.036 56 K CA -1.665 54.709 56.287 0.145 0.000 0.871 56 K CB 3.829 36.354 32.500 0.043 0.000 1.374 56 K HN 0.194 8.597 8.250 0.254 0.000 0.459 57 c N -0.447 118.175 118.600 0.038 0.000 2.811 57 c HA 0.777 5.480 4.570 -0.121 -0.206 0.352 57 c C -1.462 172.620 174.090 -0.013 0.000 1.098 57 c CA -0.898 55.409 56.329 -0.036 0.000 1.295 57 c CB 1.889 44.388 42.510 -0.020 0.000 1.758 57 c HN 0.345 8.602 8.230 0.046 0.000 0.488 58 D N 2.254 122.649 120.400 -0.008 0.000 2.671 58 D HA 0.481 5.127 4.640 0.011 0.000 0.232 58 D C -2.767 173.581 176.300 0.081 0.000 1.114 58 D CA -2.994 51.021 54.000 0.024 0.000 0.858 58 D CB 1.454 42.258 40.800 0.007 0.000 1.544 58 D HN 0.453 8.808 8.370 -0.026 0.000 0.471 59 P HA -0.005 4.454 4.420 0.064 0.000 0.271 59 P C -1.018 176.339 177.300 0.095 0.000 1.226 59 P CA -0.035 63.103 63.100 0.064 0.000 0.765 59 P CB 0.646 32.358 31.700 0.021 0.000 0.835 60 H N 3.317 122.352 119.070 -0.058 0.000 2.502 60 H HA 0.235 4.756 4.556 -0.058 0.000 0.327 60 H C -0.165 175.133 175.328 -0.051 0.000 1.099 60 H CA 0.286 56.300 56.048 -0.058 0.000 1.323 60 H CB 1.507 31.231 29.762 -0.064 0.000 1.450 60 H HN 0.130 8.534 8.280 0.207 0.000 0.502 61 E N 2.468 122.661 120.200 -0.013 0.000 2.416 61 E HA 0.103 4.450 4.350 -0.005 0.000 0.280 61 E C -0.731 175.827 176.600 -0.070 0.000 1.055 61 E CA -0.157 56.225 56.400 -0.030 0.000 0.825 61 E CB 1.995 31.672 29.700 -0.039 0.000 1.312 61 E HN 0.154 8.455 8.360 -0.099 0.000 0.452 62 A N 3.785 126.563 122.820 -0.071 0.000 3.181 62 A HA 0.369 4.632 4.320 -0.095 0.000 0.293 62 A C 0.097 177.591 177.584 -0.150 0.000 1.346 62 A CA -0.090 51.890 52.037 -0.094 0.000 1.018 62 A CB -0.329 18.630 19.000 -0.070 0.000 1.093 62 A HN 0.341 8.456 8.150 -0.057 0.000 0.629 63 T N 2.784 117.232 114.554 -0.176 0.000 3.418 63 T HA -0.049 4.106 4.350 -0.325 0.000 0.239 63 T C -1.178 173.266 174.700 -0.427 0.000 0.905 63 T CA -0.674 61.253 62.100 -0.288 0.000 0.929 63 T CB -1.482 67.267 68.868 -0.198 0.000 1.121 63 T HN -0.111 7.964 8.240 -0.141 0.081 0.608 64 C N 3.500 122.590 119.300 -0.350 0.000 2.264 64 C HA 0.154 4.466 4.460 -0.247 0.000 0.324 64 C C -0.657 174.162 174.990 -0.285 0.000 1.267 64 C CA -0.798 58.057 59.018 -0.272 0.000 1.618 64 C CB 0.497 28.166 27.740 -0.118 0.000 2.278 64 C HN -0.377 7.588 8.230 -0.265 0.107 0.499 65 Y N 7.489 127.780 120.300 -0.015 0.000 2.295 65 Y HA -0.039 4.505 4.550 -0.011 0.000 0.331 65 Y C -0.348 175.545 175.900 -0.011 0.000 1.311 65 Y CA -0.487 57.606 58.100 -0.012 0.000 1.430 65 Y CB 1.058 39.511 38.460 -0.011 0.000 1.339 65 Y HN -0.012 8.260 8.280 -0.013 0.000 0.552 66 D N -1.459 119.036 120.400 0.158 0.000 2.217 66 D HA 0.107 4.785 4.640 0.063 0.000 0.248 66 D C -0.495 175.846 176.300 0.069 0.000 1.008 66 D CA -0.507 53.541 54.000 0.081 0.000 0.914 66 D CB 0.560 41.391 40.800 0.051 0.000 1.182 66 D HN -0.010 8.474 8.370 0.189 0.000 0.451 67 D N -1.089 119.337 120.400 0.042 0.000 2.414 67 D HA 0.294 4.948 4.640 0.024 0.000 0.241 67 D C 0.299 176.608 176.300 0.016 0.000 1.008 67 D CA -0.765 53.250 54.000 0.026 0.000 1.001 67 D CB 0.898 41.711 40.800 0.021 0.000 1.277 67 D HN -0.023 8.368 8.370 0.036 0.000 0.538 68 G N 0.000 108.805 108.800 0.009 0.000 0.000 68 G HA2 0.000 nan 3.960 nan 0.000 0.000 68 G HA3 0.000 3.964 3.960 0.007 0.000 0.000 68 G CA 0.000 45.103 45.100 0.006 0.000 0.000 68 G HN 0.000 8.294 8.290 0.006 0.000 0.000