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 2jye_1_A DATA FIRST_RESID 1 DATA SEQUENCE AMDVKcDMEV ScPDGYTccR LQSGAWGccP FTQAVccEDH IHccPAGFTc DATA SEQUENCE DTQKGTcEQK LAAALEHHHH HH 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 4.287 4.320 -0.055 0.000 0.000 1 A C 0.000 177.542 177.584 -0.070 0.000 0.000 1 A CA 0.000 52.008 52.037 -0.049 0.000 0.000 1 A CB 0.000 18.972 19.000 -0.047 0.000 0.000 2 M N -3.588 115.984 119.600 -0.048 0.000 2.685 2 M HA 0.302 4.741 4.480 -0.068 0.000 0.355 2 M C -0.283 175.992 176.300 -0.042 0.000 1.197 2 M CA -0.057 55.212 55.300 -0.051 0.000 0.947 2 M CB 0.029 32.605 32.600 -0.041 0.000 1.346 2 M HN -0.598 7.672 8.290 -0.033 0.000 0.516 3 D N 1.096 121.475 120.400 -0.034 0.000 2.123 3 D HA -0.120 4.507 4.640 -0.022 0.000 0.200 3 D C -0.175 176.106 176.300 -0.032 0.000 0.976 3 D CA 1.271 55.258 54.000 -0.023 0.000 0.831 3 D CB 0.657 41.454 40.800 -0.005 0.000 0.974 3 D HN 0.010 8.289 8.370 -0.034 0.071 0.469 4 V N -1.194 118.696 119.914 -0.041 0.000 2.735 4 V HA 0.118 4.204 4.120 -0.057 0.000 0.310 4 V C -1.647 174.394 176.094 -0.087 0.000 1.061 4 V CA -1.217 61.050 62.300 -0.055 0.000 0.913 4 V CB 2.466 34.271 31.823 -0.029 0.000 1.005 4 V HN -0.557 7.606 8.190 -0.044 0.000 0.428 5 K N 2.310 122.642 120.400 -0.114 0.000 2.523 5 K HA 0.236 4.469 4.320 -0.145 0.000 0.257 5 K C -0.816 175.638 176.600 -0.243 0.000 0.932 5 K CA -0.525 55.672 56.287 -0.151 0.000 0.812 5 K CB 2.853 35.281 32.500 -0.119 0.000 1.326 5 K HN 0.006 8.188 8.250 -0.113 0.000 0.433 6 c N 1.019 119.406 118.600 -0.356 0.000 2.611 6 c HA 0.222 4.381 4.570 -0.684 0.000 0.282 6 c C -0.781 172.902 174.090 -0.679 0.000 1.321 6 c CA -0.384 55.507 56.329 -0.729 0.000 1.747 6 c CB 0.504 42.337 42.510 -1.129 0.000 2.124 6 c HN 0.736 8.799 8.230 -0.277 0.000 0.531 7 D N -2.580 117.614 120.400 -0.344 0.000 2.838 7 D HA 0.081 4.651 4.640 -0.117 0.000 0.334 7 D C -1.024 175.246 176.300 -0.050 0.000 1.315 7 D CA -0.688 53.236 54.000 -0.126 0.000 0.917 7 D CB 2.180 43.018 40.800 0.065 0.000 1.435 7 D HN -0.900 7.311 8.370 -0.266 0.000 0.517 8 M N 0.532 120.134 119.600 0.003 0.000 3.310 8 M HA 0.055 4.526 4.480 -0.016 0.000 0.233 8 M C -0.714 175.597 176.300 0.018 0.000 1.267 8 M CA 1.326 56.627 55.300 0.003 0.000 1.301 8 M CB -0.769 31.836 32.600 0.008 0.000 1.186 8 M HN 0.373 8.683 8.290 0.032 0.000 0.515 9 E N -1.783 118.432 120.200 0.024 0.000 2.534 9 E HA 0.049 4.412 4.350 0.021 0.000 0.179 9 E C -1.073 175.548 176.600 0.034 0.000 0.916 9 E CA 0.042 56.463 56.400 0.035 0.000 1.354 9 E CB 1.860 31.596 29.700 0.061 0.000 1.321 9 E HN -0.118 8.155 8.360 0.013 0.095 0.663 10 V N -2.048 117.876 119.914 0.017 0.000 3.113 10 V HA 0.387 4.516 4.120 0.016 0.000 0.316 10 V C -1.465 174.600 176.094 -0.050 0.000 1.125 10 V CA -2.096 60.207 62.300 0.004 0.000 1.026 10 V CB 2.164 34.011 31.823 0.040 0.000 1.080 10 V HN -0.865 7.324 8.190 -0.001 0.000 0.444 11 S N -0.767 114.887 115.700 -0.077 0.000 2.385 11 S HA 0.256 4.654 4.470 -0.119 0.000 0.191 11 S C -0.291 174.168 174.600 -0.235 0.000 1.196 11 S CA -0.192 57.929 58.200 -0.131 0.000 1.178 11 S CB 0.783 63.913 63.200 -0.116 0.000 1.258 11 S HN 0.200 8.473 8.310 -0.062 0.000 0.430 12 c N 2.486 120.956 118.600 -0.218 0.000 2.409 12 c HA 0.364 4.481 4.570 -0.753 0.000 0.297 12 c C -1.812 172.180 174.090 -0.162 0.000 1.083 12 c CA -3.604 52.537 56.329 -0.313 0.000 1.515 12 c CB -0.562 41.926 42.510 -0.037 0.000 1.869 12 c HN 0.038 8.178 8.230 -0.150 0.000 0.413 13 P HA 0.092 4.602 4.420 -0.007 -0.094 0.329 13 P C -1.286 176.157 177.300 0.238 0.000 1.319 13 P CA -0.942 62.168 63.100 0.017 0.000 0.742 13 P CB 0.424 32.118 31.700 -0.009 0.000 1.564 14 D N -3.362 117.143 120.400 0.176 0.000 2.506 14 D HA -0.327 4.372 4.640 0.098 0.000 0.234 14 D C 0.794 177.204 176.300 0.183 0.000 1.143 14 D CA 1.428 55.513 54.000 0.142 0.000 0.871 14 D CB -0.503 40.343 40.800 0.077 0.000 1.190 14 D HN -0.108 8.330 8.370 0.113 0.000 0.459 15 G N 0.285 109.116 108.800 0.052 0.000 2.225 15 G HA2 -0.338 3.565 3.960 -0.095 0.000 0.254 15 G HA3 -0.338 3.527 3.960 -0.158 0.000 0.254 15 G C -1.185 173.604 174.900 -0.184 0.000 0.988 15 G CA 0.328 45.371 45.100 -0.095 0.000 0.625 15 G HN 0.370 8.681 8.290 0.036 0.000 0.527 16 Y N -0.775 119.549 120.300 0.039 0.000 2.457 16 Y HA 0.464 5.234 4.550 0.126 -0.144 0.333 16 Y C -0.271 175.668 175.900 0.065 0.000 1.119 16 Y CA -1.001 57.144 58.100 0.075 0.000 1.143 16 Y CB 2.021 40.516 38.460 0.059 0.000 1.230 16 Y HN -0.262 8.100 8.280 0.309 0.104 0.469 17 T N 1.927 116.649 114.554 0.280 0.000 2.887 17 T HA 0.212 4.641 4.350 0.132 0.000 0.288 17 T C -1.472 173.356 174.700 0.213 0.000 1.021 17 T CA -0.974 61.249 62.100 0.206 0.000 1.000 17 T CB 2.889 71.902 68.868 0.242 0.000 1.034 17 T HN 0.153 8.591 8.240 0.352 0.013 0.467 18 c N 4.725 123.417 118.600 0.152 0.000 2.223 18 c HA 0.633 5.523 4.570 0.214 -0.192 0.324 18 c C -0.202 174.119 174.090 0.386 0.000 1.196 18 c CA -0.185 56.246 56.329 0.170 0.000 1.628 18 c CB -0.785 41.642 42.510 -0.138 0.000 2.229 18 c HN 0.455 8.750 8.230 0.109 0.000 0.486 19 c N 8.028 126.919 118.600 0.486 0.000 2.441 19 c HA 0.296 5.123 4.570 0.429 0.000 0.318 19 c C -1.248 173.010 174.090 0.279 0.000 1.222 19 c CA -0.998 55.572 56.329 0.400 0.000 1.474 19 c CB 3.201 45.859 42.510 0.247 0.000 2.125 19 c HN 0.705 9.195 8.230 0.433 0.000 0.479 20 R N 5.576 126.021 120.500 -0.093 0.000 2.539 20 R HA 0.092 3.930 4.340 -0.837 0.000 0.275 20 R C -0.653 175.479 176.300 -0.280 0.000 1.077 20 R CA 0.055 55.804 56.100 -0.586 0.000 1.097 20 R CB 0.513 30.290 30.300 -0.873 0.000 1.018 20 R HN 0.341 8.615 8.270 0.007 0.000 0.483 21 L N 0.503 121.556 121.223 -0.283 0.000 2.301 21 L HA 0.425 4.661 4.340 -0.174 0.000 0.249 21 L C 0.837 177.591 176.870 -0.194 0.000 1.069 21 L CA -1.076 53.658 54.840 -0.176 0.000 0.865 21 L CB 2.337 44.353 42.059 -0.071 0.000 1.467 21 L HN -0.439 7.560 8.230 -0.384 0.000 0.419 22 Q N -1.271 118.437 119.800 -0.154 0.000 2.451 22 Q HA -0.079 4.167 4.340 -0.156 0.000 0.206 22 Q C 0.531 176.478 176.000 -0.089 0.000 0.947 22 Q CA 1.621 57.343 55.803 -0.135 0.000 0.937 22 Q CB 0.004 28.664 28.738 -0.130 0.000 1.025 22 Q HN 0.281 8.471 8.270 -0.135 0.000 0.511 23 S N -0.408 115.250 115.700 -0.069 0.000 2.954 23 S HA -0.023 4.430 4.470 -0.028 0.000 0.234 23 S C 0.216 174.787 174.600 -0.049 0.000 0.978 23 S CA 0.302 58.478 58.200 -0.039 0.000 1.045 23 S CB -0.755 62.437 63.200 -0.012 0.000 0.807 23 S HN -0.237 7.963 8.310 -0.073 0.066 0.508 24 G N -0.071 108.682 108.800 -0.079 0.000 2.321 24 G HA2 -0.290 3.609 3.960 -0.102 0.000 0.287 24 G HA3 -0.290 3.640 3.960 -0.051 0.000 0.287 24 G C -1.581 173.276 174.900 -0.071 0.000 1.018 24 G CA 0.952 46.005 45.100 -0.078 0.000 0.855 24 G HN 0.097 8.162 8.290 -0.096 0.167 0.507 25 A N -2.622 120.134 122.820 -0.107 0.000 2.506 25 A HA 0.366 4.671 4.320 -0.025 0.000 0.305 25 A C -2.554 174.946 177.584 -0.139 0.000 1.166 25 A CA -0.507 51.498 52.037 -0.053 0.000 0.638 25 A CB 1.795 20.821 19.000 0.042 0.000 1.336 25 A HN -0.847 7.196 8.150 -0.140 0.024 0.493 26 W N -1.839 119.468 121.300 0.011 0.000 2.481 26 W HA 0.321 5.074 4.660 0.020 -0.081 0.369 26 W C 0.147 176.684 176.519 0.031 0.000 1.235 26 W CA -0.843 56.514 57.345 0.020 0.000 1.344 26 W CB 2.248 31.719 29.460 0.019 0.000 1.360 26 W HN -0.079 8.292 8.180 0.319 0.000 0.658 27 G N -1.411 107.607 108.800 0.363 0.000 2.591 27 G HA2 0.360 4.434 3.960 0.189 0.000 0.306 27 G HA3 0.360 4.437 3.960 0.194 0.000 0.306 27 G C -2.405 172.643 174.900 0.247 0.000 1.334 27 G CA -0.874 44.367 45.100 0.236 0.000 0.981 27 G HN 0.089 8.604 8.290 0.516 0.084 0.491 28 c N 2.915 121.641 118.600 0.209 0.000 2.255 28 c HA 0.821 5.794 4.570 0.257 -0.249 0.326 28 c C 0.776 175.055 174.090 0.314 0.000 1.258 28 c CA -2.164 54.319 56.329 0.257 0.000 1.676 28 c CB -0.907 41.718 42.510 0.191 0.000 2.314 28 c HN 0.335 8.671 8.230 0.177 0.000 0.509 29 c N 7.861 126.662 118.600 0.334 0.000 2.239 29 c HA 0.386 5.071 4.570 0.193 0.000 0.323 29 c C -0.887 173.386 174.090 0.306 0.000 1.205 29 c CA -3.608 52.903 56.329 0.303 0.000 1.584 29 c CB -0.837 41.901 42.510 0.380 0.000 2.201 29 c HN 0.697 9.075 8.230 0.338 0.055 0.475 30 P HA 0.184 4.304 4.420 -0.781 -0.169 0.230 30 P C -1.864 175.440 177.300 0.005 0.000 1.791 30 P CA -0.136 62.764 63.100 -0.333 0.000 1.020 30 P CB -1.636 29.797 31.700 -0.444 0.000 1.977 31 F N 0.339 120.193 119.950 -0.159 0.000 2.779 31 F HA 0.269 4.734 4.527 -0.104 0.000 0.316 31 F C -2.239 173.532 175.800 -0.048 0.000 1.164 31 F CA -1.715 56.233 58.000 -0.087 0.000 0.924 31 F CB 2.083 41.059 39.000 -0.040 0.000 1.348 31 F HN -0.263 8.166 8.300 0.314 0.060 0.467 32 T N 0.988 115.253 114.554 -0.482 0.000 3.068 32 T HA 0.259 4.208 4.350 -0.668 0.000 0.364 32 T C -1.511 172.889 174.700 -0.498 0.000 1.161 32 T CA -0.143 61.634 62.100 -0.538 0.000 1.155 32 T CB 0.071 68.802 68.868 -0.228 0.000 1.060 32 T HN -0.004 8.155 8.240 -0.135 0.000 0.513 33 Q N 3.351 122.687 119.800 -0.774 0.000 2.725 33 Q HA -0.027 4.206 4.340 -0.178 0.000 0.340 33 Q C -1.882 174.022 176.000 -0.161 0.000 0.715 33 Q CA 0.304 55.936 55.803 -0.284 0.000 0.951 33 Q CB 1.881 30.641 28.738 0.037 0.000 1.256 33 Q HN -0.175 7.339 8.270 -1.261 0.000 0.495 34 A N 2.326 125.201 122.820 0.092 0.000 2.526 34 A HA -0.026 4.341 4.320 0.078 0.000 0.287 34 A C -0.719 177.073 177.584 0.346 0.000 1.232 34 A CA 0.486 52.615 52.037 0.153 0.000 0.900 34 A CB -0.959 18.119 19.000 0.130 0.000 1.077 34 A HN 0.061 8.276 8.150 0.108 0.000 0.535 35 V N 1.451 121.537 119.914 0.288 0.000 2.585 35 V HA -0.042 4.642 4.120 0.940 0.000 0.296 35 V C 0.249 176.525 176.094 0.303 0.000 1.035 35 V CA -0.515 62.054 62.300 0.448 0.000 1.084 35 V CB 0.059 32.039 31.823 0.263 0.000 0.953 35 V HN -0.492 7.772 8.190 0.123 0.000 0.483 36 c N 0.426 119.202 118.600 0.293 0.000 4.114 36 c HA -0.387 4.373 4.570 0.209 -0.064 0.300 36 c C -0.629 173.574 174.090 0.189 0.000 1.423 36 c CA 0.111 56.566 56.329 0.211 0.000 2.034 36 c CB -3.814 38.800 42.510 0.172 0.000 1.299 36 c HN 0.707 9.136 8.230 0.332 0.000 0.727 37 c N -2.634 116.091 118.600 0.209 0.000 3.312 37 c HA 0.110 4.775 4.570 0.157 0.000 0.332 37 c C -1.391 172.800 174.090 0.169 0.000 1.340 37 c CA -0.788 55.642 56.329 0.168 0.000 1.265 37 c CB 2.718 45.304 42.510 0.127 0.000 1.563 37 c HN -0.516 7.852 8.230 0.240 0.006 0.471 38 E N 1.886 122.168 120.200 0.136 0.000 6.260 38 E HA -0.346 4.060 4.350 0.094 0.000 0.174 38 E C -1.523 175.155 176.600 0.129 0.000 1.475 38 E CA 1.392 57.857 56.400 0.109 0.000 2.515 38 E CB 0.075 29.818 29.700 0.072 0.000 1.897 38 E HN 0.300 8.732 8.360 0.121 0.000 0.457 39 D N -1.205 119.234 120.400 0.064 0.000 2.358 39 D HA 0.039 4.690 4.640 0.017 0.000 0.287 39 D C 0.804 177.063 176.300 -0.069 0.000 1.181 39 D CA 0.260 54.263 54.000 0.005 0.000 1.103 39 D CB 0.737 41.564 40.800 0.045 0.000 1.168 39 D HN 0.054 8.452 8.370 0.046 0.000 0.552 40 H N -1.843 117.105 119.070 -0.203 0.000 1.456 40 H HA -0.384 4.087 4.556 -0.143 0.000 0.090 40 H C -0.321 174.787 175.328 -0.367 0.000 0.611 40 H CA 2.130 58.059 56.048 -0.198 0.000 1.901 40 H CB -0.246 29.464 29.762 -0.087 0.000 2.256 40 H HN 0.163 8.484 8.280 0.069 0.000 0.961 41 I N 0.423 120.815 120.570 -0.296 0.000 2.517 41 I HA 0.163 4.012 4.170 -0.534 0.000 0.280 41 I C -1.975 173.781 176.117 -0.601 0.000 1.061 41 I CA -0.932 60.050 61.300 -0.529 0.000 1.091 41 I CB 0.438 38.113 38.000 -0.543 0.000 1.205 41 I HN -0.342 7.821 8.210 -0.078 0.000 0.459 42 H N 3.806 122.738 119.070 -0.229 0.000 2.457 42 H HA 0.311 4.773 4.556 -0.157 0.000 0.335 42 H C -0.571 174.683 175.328 -0.124 0.000 1.115 42 H CA -2.156 53.805 56.048 -0.145 0.000 1.219 42 H CB 0.830 30.576 29.762 -0.028 0.000 1.471 42 H HN -0.145 7.672 8.280 -0.772 0.000 0.491 43 c N 1.679 120.331 118.600 0.085 0.000 2.511 43 c HA -0.059 4.543 4.570 0.055 0.000 0.277 43 c C -0.052 174.110 174.090 0.119 0.000 1.451 43 c CA 0.151 56.538 56.329 0.098 0.000 1.735 43 c CB -1.089 41.516 42.510 0.158 0.000 1.704 43 c HN 0.349 8.724 8.230 0.107 -0.081 0.571 44 c N -1.287 117.386 118.600 0.121 0.000 2.370 44 c HA 0.300 4.977 4.570 0.179 0.000 0.354 44 c C -1.360 172.736 174.090 0.009 0.000 1.218 44 c CA -3.510 52.903 56.329 0.139 0.000 2.154 44 c CB -0.298 42.348 42.510 0.227 0.000 2.391 44 c HN -0.114 8.102 8.230 0.146 0.101 0.540 45 P HA -0.171 4.219 4.420 -0.050 0.000 0.285 45 P C -1.182 175.896 177.300 -0.370 0.000 1.521 45 P CA -0.130 62.932 63.100 -0.062 0.000 0.792 45 P CB -2.087 29.666 31.700 0.088 0.000 1.613 46 A N -1.294 121.189 122.820 -0.562 0.000 2.770 46 A HA -0.230 3.588 4.320 -0.836 0.000 0.674 46 A C 0.382 177.388 177.584 -0.964 0.000 0.315 46 A CA 0.725 52.342 52.037 -0.700 0.000 0.133 46 A CB -0.592 18.150 19.000 -0.430 0.000 3.903 46 A HN -0.196 7.502 8.150 -0.504 0.150 0.543 47 G N -2.352 106.063 108.800 -0.643 0.000 2.184 47 G HA2 -0.335 3.449 3.960 -0.293 0.000 0.264 47 G HA3 -0.335 3.213 3.960 -0.688 0.000 0.264 47 G C -1.132 173.512 174.900 -0.426 0.000 0.975 47 G CA 0.630 45.390 45.100 -0.566 0.000 0.642 47 G HN 0.532 8.557 8.290 -0.442 0.000 0.536 48 F N -1.151 118.745 119.950 -0.089 0.000 2.532 48 F HA 0.509 4.981 4.527 -0.038 0.032 0.321 48 F C -1.080 174.698 175.800 -0.037 0.000 1.089 48 F CA -3.900 54.065 58.000 -0.058 0.000 0.926 48 F CB 2.226 41.188 39.000 -0.064 0.000 1.168 48 F HN -0.855 7.069 8.300 -0.492 0.081 0.459 49 T N 1.615 116.278 114.554 0.181 0.000 2.950 49 T HA 0.291 4.708 4.350 0.111 0.000 0.288 49 T C -0.649 174.108 174.700 0.096 0.000 1.035 49 T CA -1.419 60.749 62.100 0.114 0.000 1.028 49 T CB 2.472 71.390 68.868 0.084 0.000 1.109 49 T HN 0.056 8.322 8.240 0.195 0.091 0.514 50 c N 0.892 119.541 118.600 0.082 0.000 2.499 50 c HA 0.304 4.982 4.570 0.065 -0.069 0.386 50 c C -0.608 173.502 174.090 0.033 0.000 1.293 50 c CA -1.543 54.824 56.329 0.063 0.000 1.884 50 c CB -0.198 42.356 42.510 0.073 0.000 2.509 50 c HN 0.790 9.071 8.230 0.085 0.000 0.566 51 D N 5.006 125.418 120.400 0.019 0.000 2.553 51 D HA 0.298 4.934 4.640 -0.008 0.000 0.249 51 D C 0.073 176.370 176.300 -0.005 0.000 1.062 51 D CA -0.597 53.403 54.000 -0.000 0.000 1.085 51 D CB 3.516 44.313 40.800 -0.005 0.000 1.350 51 D HN 0.246 8.589 8.370 0.022 0.040 0.575 52 T N -1.761 112.784 114.554 -0.016 0.000 6.387 52 T HA -0.361 3.977 4.350 -0.021 0.000 0.290 52 T C -0.718 173.972 174.700 -0.018 0.000 1.901 52 T CA 2.051 64.142 62.100 -0.016 0.000 3.035 52 T CB -0.795 68.069 68.868 -0.006 0.000 1.917 52 T HN 0.466 8.694 8.240 -0.020 0.000 1.121 53 Q N -4.667 115.119 119.800 -0.024 0.000 2.393 53 Q HA -0.514 3.807 4.340 -0.031 0.000 0.235 53 Q C -0.550 175.446 176.000 -0.007 0.000 0.823 53 Q CA 1.928 57.715 55.803 -0.027 0.000 1.284 53 Q CB -0.721 27.991 28.738 -0.043 0.000 1.669 53 Q HN 0.237 8.413 8.270 -0.026 0.078 0.597 54 K N -1.804 118.601 120.400 0.008 0.000 2.367 54 K HA 0.115 4.447 4.320 0.019 0.000 0.198 54 K C -0.166 176.460 176.600 0.044 0.000 1.132 54 K CA 0.054 56.355 56.287 0.024 0.000 0.941 54 K CB 1.840 34.357 32.500 0.029 0.000 1.052 54 K HN -0.360 7.817 8.250 0.007 0.076 0.507 55 G N -0.812 108.016 108.800 0.047 0.000 2.321 55 G HA2 -0.092 3.912 3.960 0.072 0.000 0.177 55 G HA3 -0.092 3.923 3.960 0.091 0.000 0.177 55 G C -1.061 173.882 174.900 0.072 0.000 1.072 55 G CA -0.344 44.800 45.100 0.072 0.000 0.768 55 G HN -0.453 7.856 8.290 0.033 0.000 0.481 56 T N 1.406 115.985 114.554 0.042 0.000 2.727 56 T HA 0.250 4.613 4.350 0.021 0.000 0.298 56 T C -0.625 174.084 174.700 0.015 0.000 0.942 56 T CA -1.114 60.996 62.100 0.017 0.000 0.997 56 T CB 0.100 68.962 68.868 -0.010 0.000 0.917 56 T HN -0.510 7.798 8.240 0.032 -0.048 0.487 57 c N 8.605 127.216 118.600 0.018 0.000 2.464 57 c HA 0.195 5.053 4.570 0.094 -0.231 0.370 57 c C -0.670 173.359 174.090 -0.101 0.000 1.267 57 c CA -0.475 55.886 56.329 0.052 0.000 1.781 57 c CB -0.774 41.828 42.510 0.154 0.000 2.431 57 c HN 0.804 9.045 8.230 0.018 0.000 0.556 58 E N 4.868 125.036 120.200 -0.052 0.000 2.829 58 E HA 0.226 4.260 4.350 -0.526 0.000 0.350 58 E C -1.444 175.165 176.600 0.015 0.000 1.119 58 E CA -1.274 55.013 56.400 -0.189 0.000 0.764 58 E CB 0.803 30.407 29.700 -0.161 0.000 1.576 58 E HN 0.204 8.597 8.360 0.055 0.000 0.379 59 Q N -1.181 118.786 119.800 0.278 0.000 2.873 59 Q HA -0.487 4.383 4.340 0.484 -0.240 0.029 59 Q C 0.269 176.373 176.000 0.173 0.000 1.603 59 Q CA 1.536 57.525 55.803 0.309 0.000 0.223 59 Q CB 0.499 29.330 28.738 0.156 0.000 2.716 59 Q HN -0.092 8.487 8.270 0.515 0.000 0.315 60 K N 1.530 122.003 120.400 0.121 0.000 2.448 60 K HA 0.194 4.564 4.320 0.083 0.000 0.278 60 K C -1.487 175.154 176.600 0.069 0.000 1.009 60 K CA 0.990 57.326 56.287 0.082 0.000 0.995 60 K CB 0.407 32.946 32.500 0.065 0.000 0.917 60 K HN 0.194 8.515 8.250 0.118 0.000 0.481 61 L N 5.073 126.331 121.223 0.059 0.000 3.485 61 L HA 0.293 4.655 4.340 0.037 0.000 0.175 61 L C -0.728 176.160 176.870 0.029 0.000 1.195 61 L CA 0.618 55.481 54.840 0.039 0.000 0.874 61 L CB 1.236 43.312 42.059 0.028 0.000 1.680 61 L HN 0.128 8.397 8.230 0.064 0.000 0.599 62 A N -3.250 119.586 122.820 0.026 0.000 2.642 62 A HA 0.069 4.412 4.320 0.037 0.000 0.164 62 A C -1.581 176.018 177.584 0.024 0.000 1.594 62 A CA 0.077 52.127 52.037 0.021 0.000 1.137 62 A CB 1.794 20.791 19.000 -0.004 0.000 1.353 62 A HN 0.251 8.418 8.150 0.029 0.000 0.450 63 A N -1.092 121.742 122.820 0.022 0.000 1.563 63 A HA -0.315 4.212 4.320 0.031 -0.189 0.268 63 A C -0.311 177.265 177.584 -0.013 0.000 1.078 63 A CA 0.669 52.719 52.037 0.022 0.000 0.560 63 A CB -1.090 17.936 19.000 0.043 0.000 1.588 63 A HN -0.139 8.026 8.150 0.025 0.000 0.222 64 A N 2.660 125.465 122.820 -0.024 0.000 2.237 64 A HA -0.376 3.914 4.320 -0.050 0.000 0.281 64 A C -0.967 176.532 177.584 -0.142 0.000 1.414 64 A CA 0.808 52.809 52.037 -0.060 0.000 0.733 64 A CB -0.927 18.046 19.000 -0.044 0.000 1.168 64 A HN 0.238 8.384 8.150 -0.006 0.000 0.347 65 L N -3.924 117.206 121.223 -0.156 0.000 2.361 65 L HA -0.016 4.049 4.340 -0.457 0.000 0.278 65 L C -1.078 175.597 176.870 -0.325 0.000 1.113 65 L CA 0.353 55.020 54.840 -0.287 0.000 0.849 65 L CB -0.380 41.591 42.059 -0.146 0.000 1.155 65 L HN -0.120 8.051 8.230 -0.098 0.000 0.452 66 E N 3.406 123.269 120.200 -0.562 0.000 2.514 66 E HA 0.030 4.341 4.350 -0.212 -0.089 0.215 66 E C -0.719 175.717 176.600 -0.274 0.000 0.946 66 E CA -0.290 55.906 56.400 -0.340 0.000 1.038 66 E CB 1.050 30.596 29.700 -0.256 0.000 1.069 66 E HN 0.400 8.142 8.360 -1.031 0.000 0.503 67 H N -3.160 115.861 119.070 -0.081 0.000 2.669 67 H HA 0.257 4.797 4.556 -0.027 0.000 0.318 67 H C -0.777 174.542 175.328 -0.014 0.000 1.429 67 H CA -1.272 54.743 56.048 -0.055 0.000 1.460 67 H CB 0.757 30.468 29.762 -0.085 0.000 1.784 67 H HN -0.392 7.087 8.280 -1.336 0.000 0.750 68 H N -1.624 117.465 119.070 0.030 0.000 2.274 68 H HA 0.033 4.528 4.556 -0.101 0.000 0.271 68 H C 0.025 175.236 175.328 -0.194 0.000 0.945 68 H CA 0.224 56.181 56.048 -0.152 0.000 1.200 68 H CB 1.611 31.177 29.762 -0.326 0.000 1.456 68 H HN 0.186 8.601 8.280 0.224 0.000 0.536 69 H N -0.590 118.489 119.070 0.016 0.000 2.525 69 H HA 0.184 4.621 4.556 -0.198 0.000 0.339 69 H C -0.290 174.933 175.328 -0.175 0.000 1.109 69 H CA 0.362 56.332 56.048 -0.129 0.000 1.352 69 H CB 0.079 29.794 29.762 -0.077 0.000 1.461 69 H HN -0.077 8.189 8.280 -0.024 0.000 0.533 70 H N 0.761 119.582 119.070 -0.414 0.000 3.094 70 H HA 0.081 4.284 4.556 -0.588 0.000 0.346 70 H C -1.260 173.709 175.328 -0.597 0.000 1.238 70 H CA -0.226 55.488 56.048 -0.557 0.000 1.209 70 H CB 2.078 31.562 29.762 -0.464 0.000 1.911 70 H HN 0.179 8.337 8.280 -0.203 0.000 0.540 71 H N 3.520 122.481 119.070 -0.181 0.000 2.906 71 H HA 0.394 4.957 4.556 0.012 0.000 0.324 71 H C -0.213 175.176 175.328 0.103 0.000 0.973 71 H CA -0.212 55.814 56.048 -0.036 0.000 1.321 71 H CB 0.826 30.556 29.762 -0.053 0.000 1.535 71 H HN 0.410 8.258 8.280 -0.719 0.000 0.518 72 H N 0.000 119.085 119.070 0.024 0.000 2.539 72 H HA 0.000 4.550 4.556 -0.009 0.000 0.296 72 H CA 0.000 56.058 56.048 0.016 0.000 1.023 72 H CB 0.000 29.790 29.762 0.046 0.000 1.292 72 H HN 0.000 8.420 8.280 0.233 0.000 0.496