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 2jxw_1_A DATA FIRST_RESID 1 DATA SEQUENCE DPSKGRWVEG ITSEGYHYYY DLISGASQWE KPEGFQGDLK KTAVKTVWVE DATA SEQUENCE GLSEDGFTYY YNTETGESRW EKPDD 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 D HA 0.000 4.643 4.640 0.005 0.000 0.000 1 D C 0.000 176.305 176.300 0.008 0.000 0.000 1 D CA 0.000 54.004 54.000 0.006 0.000 0.000 1 D CB 0.000 40.804 40.800 0.006 0.000 0.000 2 P HA 0.062 4.488 4.420 0.009 0.000 0.261 2 P C -1.008 176.301 177.300 0.016 0.000 1.183 2 P CA 0.182 63.288 63.100 0.010 0.000 0.761 2 P CB 0.940 32.645 31.700 0.008 0.000 0.785 3 S N 1.243 116.956 115.700 0.021 0.000 4.199 3 S HA -0.078 4.411 4.470 0.032 0.000 0.180 3 S C -1.142 173.487 174.600 0.048 0.000 1.034 3 S CA 0.068 58.287 58.200 0.033 0.000 1.276 3 S CB 0.483 63.703 63.200 0.032 0.000 1.471 3 S HN 0.084 8.406 8.310 0.019 0.000 0.439 4 K N 0.292 120.717 120.400 0.042 0.000 6.815 4 K HA -0.070 4.266 4.320 0.026 0.000 0.578 4 K C -1.358 175.305 176.600 0.104 0.000 2.576 4 K CA 0.928 57.244 56.287 0.048 0.000 2.027 4 K CB -0.554 31.966 32.500 0.033 0.000 2.390 4 K HN 0.155 8.424 8.250 0.032 0.000 0.192 5 G N 0.542 109.407 108.800 0.108 0.000 5.362 5 G HA2 0.020 4.232 3.960 0.421 0.000 0.208 5 G HA3 0.020 4.098 3.960 0.198 0.000 0.208 5 G C -0.171 174.846 174.900 0.195 0.000 1.166 5 G CA 0.036 45.277 45.100 0.235 0.000 0.659 5 G HN 0.160 8.477 8.290 0.045 0.000 0.249 6 R N 1.555 122.055 120.500 -0.001 0.000 3.235 6 R HA 0.171 4.533 4.340 0.037 0.000 0.232 6 R C -1.478 174.711 176.300 -0.185 0.000 1.475 6 R CA -1.738 54.323 56.100 -0.065 0.000 1.405 6 R CB -1.367 28.859 30.300 -0.122 0.000 1.266 6 R HN 0.049 8.264 8.270 -0.091 0.000 0.650 7 W N 0.806 122.187 121.300 0.135 0.000 2.632 7 W HA 0.547 5.488 4.660 0.113 -0.214 0.328 7 W C -0.129 176.605 176.519 0.358 0.000 1.044 7 W CA -1.135 56.337 57.345 0.213 0.000 1.225 7 W CB 2.158 31.739 29.460 0.202 0.000 1.396 7 W HN -0.426 7.959 8.180 0.408 0.039 0.499 8 V N 3.215 123.441 119.914 0.520 0.000 2.581 8 V HA 0.341 4.683 4.120 0.371 0.000 0.303 8 V C -1.951 174.397 176.094 0.424 0.000 1.041 8 V CA -2.697 59.838 62.300 0.392 0.000 0.907 8 V CB 3.706 35.656 31.823 0.211 0.000 0.994 8 V HN 0.137 8.610 8.190 0.472 0.000 0.442 9 E N 8.037 128.484 120.200 0.412 0.000 2.227 9 E HA 0.362 5.095 4.350 0.419 -0.132 0.282 9 E C -1.140 175.371 176.600 -0.148 0.000 1.015 9 E CA -0.981 55.606 56.400 0.312 0.000 0.823 9 E CB 1.642 31.640 29.700 0.498 0.000 1.081 9 E HN 0.254 8.816 8.360 0.338 0.000 0.396 10 G N 4.694 113.128 108.800 -0.611 0.000 2.620 10 G HA2 0.396 4.156 3.960 -0.333 0.000 0.301 10 G HA3 0.396 3.590 3.960 -1.277 0.000 0.301 10 G C -2.317 172.317 174.900 -0.444 0.000 1.347 10 G CA -1.019 43.645 45.100 -0.727 0.000 0.971 10 G HN 0.744 8.572 8.290 -0.770 0.000 0.488 11 I N 2.103 122.627 120.570 -0.076 0.000 2.440 11 I HA 0.664 4.938 4.170 -0.084 -0.154 0.294 11 I C 0.007 176.281 176.117 0.263 0.000 0.995 11 I CA -2.259 59.056 61.300 0.024 0.000 1.306 11 I CB 0.541 38.522 38.000 -0.032 0.000 1.407 11 I HN 0.279 8.463 8.210 -0.042 0.000 0.501 12 T N 4.503 119.227 114.554 0.284 0.000 2.930 12 T HA 0.347 4.814 4.350 0.196 0.000 0.290 12 T C -0.234 174.587 174.700 0.202 0.000 1.052 12 T CA -2.270 59.998 62.100 0.281 0.000 1.017 12 T CB 1.837 70.981 68.868 0.460 0.000 1.137 12 T HN 0.344 8.746 8.240 0.270 0.000 0.511 13 S N 0.824 116.624 115.700 0.166 0.000 2.554 13 S HA -0.384 4.124 4.470 0.062 0.000 0.290 13 S C 0.921 175.538 174.600 0.029 0.000 1.309 13 S CA 1.934 60.194 58.200 0.099 0.000 1.047 13 S CB 0.386 63.647 63.200 0.102 0.000 0.828 13 S HN 0.208 8.616 8.310 0.163 0.000 0.509 14 E N 2.810 122.978 120.200 -0.054 0.000 4.363 14 E HA -0.364 3.925 4.350 -0.101 0.000 0.168 14 E C -1.345 175.071 176.600 -0.307 0.000 1.142 14 E CA 1.995 58.278 56.400 -0.196 0.000 2.522 14 E CB -0.326 29.203 29.700 -0.285 0.000 1.706 14 E HN 0.667 9.020 8.360 -0.011 0.000 0.510 15 G N -1.770 106.758 108.800 -0.454 0.000 2.596 15 G HA2 -0.114 3.822 3.960 -0.040 0.000 0.233 15 G HA3 -0.114 3.735 3.960 -0.186 0.000 0.233 15 G C -1.563 173.201 174.900 -0.227 0.000 2.234 15 G CA -0.320 44.635 45.100 -0.242 0.000 0.878 15 G HN -0.366 7.533 8.290 -0.515 0.082 0.491 16 Y N -1.147 119.335 120.300 0.303 0.000 2.562 16 Y HA 0.281 5.041 4.550 0.350 0.000 0.343 16 Y C -1.736 174.468 175.900 0.507 0.000 1.025 16 Y CA -2.281 56.058 58.100 0.397 0.000 1.082 16 Y CB 2.849 41.541 38.460 0.388 0.000 1.264 16 Y HN -0.842 7.502 8.280 0.107 0.000 0.478 17 H N 0.531 119.819 119.070 0.363 0.000 2.587 17 H HA 0.606 5.361 4.556 0.046 -0.172 0.325 17 H C -0.728 174.419 175.328 -0.301 0.000 1.012 17 H CA -1.615 54.456 56.048 0.038 0.000 1.213 17 H CB 1.603 31.366 29.762 0.002 0.000 1.431 17 H HN 0.129 8.809 8.280 0.666 0.000 0.492 18 Y N 2.880 122.828 120.300 -0.588 0.000 2.487 18 Y HA 0.273 4.076 4.550 -1.244 0.000 0.337 18 Y C -3.224 172.152 175.900 -0.873 0.000 1.076 18 Y CA -2.670 54.760 58.100 -1.116 0.000 1.115 18 Y CB 1.728 39.281 38.460 -1.512 0.000 1.235 18 Y HN 0.636 8.732 8.280 -0.305 0.000 0.468 19 Y N -1.537 118.588 120.300 -0.292 0.000 2.485 19 Y HA 1.061 5.746 4.550 -0.189 -0.247 0.345 19 Y C -1.333 174.736 175.900 0.283 0.000 0.998 19 Y CA -2.972 55.062 58.100 -0.111 0.000 1.059 19 Y CB 3.287 41.558 38.460 -0.316 0.000 1.234 19 Y HN 0.427 8.378 8.280 -0.549 0.000 0.461 20 Y N 0.910 121.455 120.300 0.409 0.000 2.524 20 Y HA 0.408 5.245 4.550 0.279 -0.119 0.347 20 Y C -2.502 173.294 175.900 -0.175 0.000 1.005 20 Y CA -1.750 56.475 58.100 0.208 0.000 1.025 20 Y CB 4.245 42.774 38.460 0.115 0.000 1.275 20 Y HN 0.075 8.693 8.280 0.563 0.000 0.460 21 D N 4.735 124.269 120.400 -1.443 0.000 2.303 21 D HA 0.566 4.578 4.640 -1.371 -0.195 0.236 21 D C 0.510 176.093 176.300 -1.196 0.000 1.068 21 D CA -1.945 51.131 54.000 -1.540 0.000 0.830 21 D CB 2.905 42.647 40.800 -1.763 0.000 1.109 21 D HN -0.080 7.395 8.370 -1.493 0.000 0.496 22 L N 1.637 122.526 121.223 -0.556 0.000 2.341 22 L HA 0.104 4.442 4.340 -0.003 0.000 0.214 22 L C 1.071 177.823 176.870 -0.197 0.000 1.115 22 L CA 1.570 56.308 54.840 -0.170 0.000 0.820 22 L CB 0.053 42.118 42.059 0.011 0.000 0.944 22 L HN -0.343 7.598 8.230 -0.481 0.000 0.452 23 I N -0.881 119.522 120.570 -0.279 0.000 2.113 23 I HA -0.446 3.647 4.170 -0.128 0.000 0.238 23 I C 1.758 177.773 176.117 -0.170 0.000 1.070 23 I CA 2.775 63.959 61.300 -0.192 0.000 1.332 23 I CB -0.054 37.829 38.000 -0.196 0.000 1.044 23 I HN -0.103 8.032 8.210 -0.389 -0.159 0.402 24 S N -1.855 113.706 115.700 -0.232 0.000 2.439 24 S HA -0.041 4.365 4.470 -0.106 0.000 0.224 24 S C 0.525 175.031 174.600 -0.156 0.000 1.029 24 S CA 0.505 58.607 58.200 -0.164 0.000 0.946 24 S CB 1.069 64.180 63.200 -0.149 0.000 0.797 24 S HN -0.536 7.794 8.310 -0.335 -0.221 0.504 25 G N 1.709 110.343 108.800 -0.277 0.000 2.520 25 G HA2 -0.358 3.583 3.960 -0.186 0.000 0.264 25 G HA3 -0.358 3.592 3.960 -0.018 0.000 0.264 25 G C -1.951 172.870 174.900 -0.132 0.000 1.140 25 G CA -0.030 44.970 45.100 -0.166 0.000 1.012 25 G HN -0.520 7.505 8.290 -0.441 0.000 0.511 26 A N -0.146 122.444 122.820 -0.383 0.000 2.486 26 A HA 0.416 4.775 4.320 0.066 0.000 0.300 26 A C -1.902 175.635 177.584 -0.079 0.000 1.048 26 A CA -0.675 51.299 52.037 -0.105 0.000 0.696 26 A CB 2.969 21.947 19.000 -0.038 0.000 1.278 26 A HN -0.616 7.066 8.150 -0.780 0.000 0.405 27 S N 2.502 118.331 115.700 0.216 0.000 2.513 27 S HA 0.160 4.895 4.470 0.442 0.000 0.276 27 S C -0.578 174.155 174.600 0.221 0.000 1.254 27 S CA 0.544 58.926 58.200 0.305 0.000 1.053 27 S CB 0.678 64.026 63.200 0.247 0.000 0.958 27 S HN 0.307 8.743 8.310 0.212 0.000 0.491 28 Q N 4.587 124.530 119.800 0.238 0.000 2.445 28 Q HA 0.351 4.827 4.340 0.228 0.000 0.281 28 Q C -0.993 174.964 176.000 -0.072 0.000 1.101 28 Q CA -1.496 54.419 55.803 0.187 0.000 0.833 28 Q CB 3.180 32.065 28.738 0.245 0.000 1.416 28 Q HN 0.588 8.946 8.270 0.322 0.105 0.451 29 W N -1.352 119.994 121.300 0.077 0.000 4.011 29 W HA 0.150 4.779 4.660 -0.052 0.000 0.213 29 W C -0.335 176.197 176.519 0.022 0.000 1.060 29 W CA 0.391 57.739 57.345 0.004 0.000 1.775 29 W CB 1.985 31.436 29.460 -0.015 0.000 0.793 29 W HN 0.242 8.591 8.180 0.280 0.000 0.863 30 E N 0.950 121.287 120.200 0.229 0.000 2.324 30 E HA -0.013 4.422 4.350 0.142 0.000 0.271 30 E C -0.264 176.327 176.600 -0.014 0.000 1.028 30 E CA 0.381 56.844 56.400 0.106 0.000 0.890 30 E CB 0.240 29.963 29.700 0.038 0.000 1.004 30 E HN -0.390 8.109 8.360 0.232 0.000 0.431 31 K N 6.634 127.030 120.400 -0.007 0.000 2.412 31 K HA 0.061 3.933 4.320 -0.747 0.000 0.284 31 K C -1.191 175.196 176.600 -0.354 0.000 1.046 31 K CA -1.685 54.395 56.287 -0.346 0.000 0.999 31 K CB 0.297 32.659 32.500 -0.231 0.000 0.941 31 K HN 0.217 8.528 8.250 0.101 0.000 0.474 32 P HA 0.060 4.319 4.420 -0.269 0.000 0.277 32 P C -0.500 176.674 177.300 -0.210 0.000 1.276 32 P CA -0.758 62.116 63.100 -0.377 0.000 0.788 32 P CB 0.830 32.195 31.700 -0.559 0.000 1.114 33 E N -0.311 119.817 120.200 -0.120 0.000 1.892 33 E HA -0.123 4.196 4.350 -0.052 0.000 0.271 33 E C -0.620 175.964 176.600 -0.026 0.000 1.146 33 E CA 0.522 56.888 56.400 -0.056 0.000 1.096 33 E CB -1.290 28.391 29.700 -0.032 0.000 1.155 33 E HN 0.216 8.508 8.360 -0.114 0.000 0.458 34 G N 2.339 111.131 108.800 -0.013 0.000 3.181 34 G HA2 -0.133 3.838 3.960 0.019 0.000 0.230 34 G HA3 -0.133 3.852 3.960 0.042 0.000 0.230 34 G C -2.271 172.682 174.900 0.088 0.000 2.154 34 G CA -0.029 45.089 45.100 0.030 0.000 1.020 34 G HN -0.204 8.031 8.290 -0.027 0.039 0.494 35 F N -0.000 119.862 119.950 -0.146 0.000 2.639 35 F HA 0.322 4.775 4.527 -0.124 0.000 0.339 35 F C -1.006 174.728 175.800 -0.109 0.000 1.071 35 F CA -1.301 56.594 58.000 -0.174 0.000 0.994 35 F CB 2.722 41.501 39.000 -0.368 0.000 1.341 35 F HN -0.439 7.910 8.300 0.081 0.000 0.498 36 Q N 1.803 121.181 119.800 -0.704 0.000 2.504 36 Q HA -0.251 3.792 4.340 -0.496 0.000 0.274 36 Q C -0.137 175.715 176.000 -0.247 0.000 1.103 36 Q CA 0.242 55.814 55.803 -0.385 0.000 0.962 36 Q CB -0.540 28.141 28.738 -0.095 0.000 1.322 36 Q HN 0.667 7.808 8.270 -1.882 0.000 0.500 37 G N -1.807 106.822 108.800 -0.285 0.000 2.550 37 G HA2 -0.439 3.432 3.960 -0.148 0.000 0.277 37 G HA3 -0.439 3.441 3.960 -0.132 0.000 0.277 37 G C -1.689 173.156 174.900 -0.091 0.000 1.190 37 G CA -0.213 44.793 45.100 -0.156 0.000 0.971 37 G HN 0.161 8.191 8.290 -0.433 0.000 0.559 38 D N 0.555 120.919 120.400 -0.061 0.000 2.414 38 D HA 0.133 4.754 4.640 -0.032 0.000 0.251 38 D C -0.903 175.378 176.300 -0.031 0.000 1.252 38 D CA 0.026 54.004 54.000 -0.037 0.000 0.999 38 D CB 1.191 41.975 40.800 -0.028 0.000 1.093 38 D HN -0.089 8.244 8.370 -0.061 0.000 0.515 39 L N -1.239 119.972 121.223 -0.020 0.000 2.573 39 L HA 0.234 4.565 4.340 -0.015 0.000 0.260 39 L C -0.979 175.884 176.870 -0.012 0.000 0.997 39 L CA 0.102 54.933 54.840 -0.015 0.000 0.890 39 L CB 0.444 42.496 42.059 -0.012 0.000 1.179 39 L HN 0.263 8.483 8.230 -0.018 0.000 0.439 40 K N 3.553 123.947 120.400 -0.011 0.000 0.847 40 K HA -0.388 3.927 4.320 -0.009 0.000 0.800 40 K C -0.534 176.061 176.600 -0.010 0.000 2.306 40 K CA 0.790 57.072 56.287 -0.010 0.000 1.514 40 K CB -0.085 32.409 32.500 -0.010 0.000 2.737 40 K HN 0.165 8.408 8.250 -0.011 0.000 0.219 41 K N 0.209 120.604 120.400 -0.009 0.000 6.536 41 K HA -0.263 4.052 4.320 -0.007 0.000 0.703 41 K C -1.177 175.418 176.600 -0.008 0.000 1.892 41 K CA 0.847 57.130 56.287 -0.008 0.000 1.651 41 K CB -0.516 31.979 32.500 -0.008 0.000 1.852 41 K HN 0.484 8.729 8.250 -0.008 0.000 0.324 42 T N -1.219 113.331 114.554 -0.008 0.000 4.543 42 T HA -0.281 4.065 4.350 -0.007 0.000 0.313 42 T C -1.397 173.297 174.700 -0.009 0.000 1.051 42 T CA 0.536 62.631 62.100 -0.008 0.000 2.160 42 T CB -0.534 68.330 68.868 -0.008 0.000 1.904 42 T HN -0.168 8.068 8.240 -0.007 0.000 0.924 43 A N 0.214 123.029 122.820 -0.009 0.000 2.483 43 A HA 0.204 4.517 4.320 -0.012 0.000 0.286 43 A C -1.532 176.046 177.584 -0.009 0.000 1.207 43 A CA -0.736 51.295 52.037 -0.011 0.000 0.764 43 A CB 1.832 20.824 19.000 -0.014 0.000 1.341 43 A HN -0.562 7.545 8.150 -0.009 0.038 0.428 44 V N 0.820 120.729 119.914 -0.009 0.000 2.289 44 V HA 0.112 4.229 4.120 -0.004 0.000 0.272 44 V C -1.387 174.706 176.094 -0.003 0.000 1.026 44 V CA 0.030 62.326 62.300 -0.006 0.000 0.807 44 V CB -0.103 31.716 31.823 -0.006 0.000 1.044 44 V HN 0.155 8.338 8.190 -0.011 0.000 0.443 45 K N 6.092 126.492 120.400 0.000 0.000 2.601 45 K HA 0.288 4.614 4.320 0.010 0.000 0.249 45 K C 0.045 176.652 176.600 0.012 0.000 0.966 45 K CA -0.653 55.637 56.287 0.006 0.000 0.827 45 K CB 1.300 33.801 32.500 0.002 0.000 1.178 45 K HN 0.136 8.385 8.250 -0.001 0.000 0.437 46 T N 0.701 115.270 114.554 0.025 0.000 2.698 46 T HA 0.075 4.444 4.350 0.032 0.000 0.295 46 T C 0.537 175.261 174.700 0.040 0.000 1.007 46 T CA -0.295 61.831 62.100 0.043 0.000 0.980 46 T CB 0.682 69.588 68.868 0.064 0.000 1.036 46 T HN 0.046 8.302 8.240 0.027 0.000 0.526 47 V N 0.520 120.459 119.914 0.041 0.000 2.719 47 V HA 0.044 4.118 4.120 -0.077 0.000 0.252 47 V C -0.750 175.258 176.094 -0.144 0.000 1.065 47 V CA 1.617 63.870 62.300 -0.079 0.000 1.086 47 V CB 0.587 32.314 31.823 -0.160 0.000 0.700 47 V HN 0.231 8.474 8.190 0.089 0.000 0.467 48 W N -3.579 117.697 121.300 -0.040 0.000 2.376 48 W HA 0.371 5.228 4.660 0.007 -0.193 0.322 48 W C -0.376 176.155 176.519 0.020 0.000 1.160 48 W CA -0.390 56.943 57.345 -0.020 0.000 1.218 48 W CB 0.935 30.341 29.460 -0.090 0.000 1.205 48 W HN -0.768 7.600 8.180 0.312 0.000 0.559 49 V N 1.722 121.824 119.914 0.314 0.000 2.483 49 V HA 0.342 4.560 4.120 0.164 0.000 0.295 49 V C -1.332 174.901 176.094 0.233 0.000 1.035 49 V CA -1.967 60.462 62.300 0.214 0.000 0.896 49 V CB 3.158 35.075 31.823 0.156 0.000 0.986 49 V HN 0.257 8.668 8.190 0.368 0.000 0.447 50 E N 8.784 129.078 120.200 0.157 0.000 2.167 50 E HA 0.259 4.844 4.350 0.185 -0.124 0.284 50 E C -1.011 175.426 176.600 -0.273 0.000 1.016 50 E CA -0.655 55.789 56.400 0.075 0.000 0.817 50 E CB 1.034 30.848 29.700 0.189 0.000 1.080 50 E HN 0.317 8.753 8.360 0.126 0.000 0.397 51 G N 5.011 113.333 108.800 -0.797 0.000 2.511 51 G HA2 0.428 4.066 3.960 -0.536 0.000 0.318 51 G HA3 0.428 3.083 3.960 -2.175 0.000 0.318 51 G C -2.839 171.666 174.900 -0.658 0.000 1.210 51 G CA -1.285 43.168 45.100 -1.079 0.000 0.969 51 G HN 0.974 8.572 8.290 -0.977 0.105 0.484 52 L N 0.045 121.183 121.223 -0.142 0.000 2.322 52 L HA 0.879 5.451 4.340 0.085 -0.182 0.281 52 L C -1.482 175.564 176.870 0.293 0.000 1.014 52 L CA -0.590 54.315 54.840 0.108 0.000 0.815 52 L CB 2.537 44.675 42.059 0.131 0.000 1.247 52 L HN 0.305 8.463 8.230 -0.121 0.000 0.421 53 S N 4.080 119.975 115.700 0.326 0.000 2.564 53 S HA 0.414 4.997 4.470 0.188 0.000 0.274 53 S C -1.730 173.015 174.600 0.242 0.000 1.124 53 S CA -1.207 57.154 58.200 0.267 0.000 0.869 53 S CB 2.908 66.270 63.200 0.270 0.000 1.105 53 S HN 0.708 9.113 8.310 0.335 0.106 0.472 54 E N 2.425 122.688 120.200 0.105 0.000 4.084 54 E HA -0.466 3.872 4.350 -0.020 0.000 0.203 54 E C -0.361 176.318 176.600 0.131 0.000 1.440 54 E CA 1.625 58.047 56.400 0.037 0.000 2.282 54 E CB -0.058 29.528 29.700 -0.190 0.000 2.102 54 E HN 0.358 8.760 8.360 0.071 0.000 0.497 55 D N -0.646 119.864 120.400 0.183 0.000 2.221 55 D HA -0.171 4.531 4.640 0.104 0.000 0.204 55 D C 0.078 176.504 176.300 0.210 0.000 0.982 55 D CA 1.587 55.698 54.000 0.185 0.000 0.857 55 D CB -0.037 40.887 40.800 0.206 0.000 0.934 55 D HN 0.150 8.608 8.370 0.147 0.000 0.475 56 G N -3.945 105.063 108.800 0.347 0.000 4.047 56 G HA2 -0.077 3.994 3.960 0.186 0.000 0.230 56 G HA3 -0.077 3.955 3.960 0.121 0.000 0.230 56 G C -1.140 173.886 174.900 0.209 0.000 3.044 56 G CA -0.306 44.925 45.100 0.217 0.000 0.881 56 G HN -0.741 7.873 8.290 0.601 0.036 0.377 57 F N 1.324 121.341 119.950 0.111 0.000 2.404 57 F HA 0.217 4.811 4.527 0.112 0.000 0.339 57 F C -0.617 175.242 175.800 0.098 0.000 1.105 57 F CA -1.728 56.361 58.000 0.148 0.000 1.087 57 F CB 1.768 40.935 39.000 0.278 0.000 1.143 57 F HN 0.489 9.076 8.300 0.651 0.104 0.491 58 T N 6.500 121.117 114.554 0.105 0.000 2.744 58 T HA 0.586 5.060 4.350 -0.157 -0.219 0.291 58 T C -0.861 173.608 174.700 -0.385 0.000 0.957 58 T CA -0.336 61.662 62.100 -0.170 0.000 1.002 58 T CB 0.340 69.062 68.868 -0.243 0.000 0.919 58 T HN 0.346 8.624 8.240 0.062 0.000 0.468 59 Y N 5.457 125.416 120.300 -0.568 0.000 2.446 59 Y HA 0.335 4.384 4.550 -0.836 0.000 0.338 59 Y C -3.031 172.478 175.900 -0.652 0.000 1.055 59 Y CA -2.958 54.674 58.100 -0.780 0.000 1.101 59 Y CB 2.120 40.002 38.460 -0.964 0.000 1.221 59 Y HN 0.657 8.495 8.280 -0.549 0.113 0.460 60 Y N 0.422 120.704 120.300 -0.029 0.000 2.429 60 Y HA 1.031 5.853 4.550 0.024 -0.258 0.342 60 Y C -1.355 174.813 175.900 0.447 0.000 1.004 60 Y CA -2.745 55.426 58.100 0.119 0.000 1.075 60 Y CB 2.960 41.434 38.460 0.023 0.000 1.214 60 Y HN 0.267 8.430 8.280 -0.194 0.000 0.455 61 Y N 1.517 122.147 120.300 0.550 0.000 2.512 61 Y HA 0.363 5.318 4.550 0.442 -0.140 0.348 61 Y C -2.418 173.523 175.900 0.069 0.000 0.990 61 Y CA -1.967 56.359 58.100 0.378 0.000 1.033 61 Y CB 4.601 43.200 38.460 0.231 0.000 1.259 61 Y HN 0.086 8.760 8.280 0.657 0.000 0.461 62 N N 3.586 121.633 118.700 -1.089 0.000 2.392 62 N HA 0.431 4.489 4.740 -1.137 0.000 0.283 62 N C 0.155 175.111 175.510 -0.923 0.000 1.003 62 N CA -1.501 50.780 53.050 -1.281 0.000 0.892 62 N CB 3.040 40.491 38.487 -1.726 0.000 1.193 62 N HN -0.172 7.379 8.380 -1.381 0.000 0.487 63 T N 2.401 116.687 114.554 -0.447 0.000 3.043 63 T HA -0.086 4.264 4.350 -0.000 0.000 0.263 63 T C 1.063 175.646 174.700 -0.194 0.000 1.094 63 T CA 2.367 64.370 62.100 -0.161 0.000 1.127 63 T CB 0.315 69.156 68.868 -0.045 0.000 0.905 63 T HN 0.281 8.259 8.240 -0.436 0.000 0.490 64 E N 1.686 121.712 120.200 -0.289 0.000 2.012 64 E HA -0.310 3.951 4.350 -0.147 0.000 0.197 64 E C 0.966 177.465 176.600 -0.168 0.000 1.007 64 E CA 2.966 59.241 56.400 -0.209 0.000 0.816 64 E CB -0.088 29.473 29.700 -0.232 0.000 0.762 64 E HN -0.397 7.869 8.360 -0.411 -0.154 0.451 65 T N -4.005 110.418 114.554 -0.218 0.000 3.021 65 T HA 0.026 4.320 4.350 -0.094 0.000 0.245 65 T C 0.186 174.803 174.700 -0.139 0.000 1.028 65 T CA 0.241 62.255 62.100 -0.144 0.000 1.139 65 T CB 1.056 69.853 68.868 -0.117 0.000 0.884 65 T HN -0.462 7.589 8.240 -0.315 0.000 0.457 66 G N 2.128 110.757 108.800 -0.285 0.000 2.919 66 G HA2 -0.268 3.542 3.960 -0.508 0.000 0.225 66 G HA3 -0.268 3.702 3.960 0.016 0.000 0.225 66 G C -1.790 173.006 174.900 -0.173 0.000 1.117 66 G CA -0.436 44.523 45.100 -0.234 0.000 1.033 66 G HN -0.520 7.509 8.290 -0.436 0.000 0.532 67 E N 0.482 120.437 120.200 -0.409 0.000 2.263 67 E HA 0.293 4.702 4.350 0.099 0.000 0.268 67 E C -1.216 175.407 176.600 0.039 0.000 0.884 67 E CA -1.653 54.714 56.400 -0.055 0.000 0.766 67 E CB 3.367 33.081 29.700 0.023 0.000 1.196 67 E HN -0.497 7.408 8.360 -0.758 0.000 0.416 68 S N 4.722 120.596 115.700 0.289 0.000 2.592 68 S HA 0.179 5.064 4.470 0.499 -0.115 0.271 68 S C -0.224 174.524 174.600 0.247 0.000 1.326 68 S CA 0.242 58.653 58.200 0.352 0.000 1.024 68 S CB 1.178 64.523 63.200 0.242 0.000 0.921 68 S HN 0.319 8.804 8.310 0.292 0.000 0.527 69 R N 1.334 121.936 120.500 0.170 0.000 2.837 69 R HA 0.262 4.730 4.340 0.213 0.000 0.271 69 R C -1.339 174.890 176.300 -0.117 0.000 0.993 69 R CA -0.899 55.271 56.100 0.117 0.000 0.931 69 R CB 3.670 34.026 30.300 0.093 0.000 1.206 69 R HN 0.860 9.153 8.270 0.199 0.097 0.474 70 W N 0.634 122.014 121.300 0.134 0.000 2.300 70 W HA 0.297 5.021 4.660 0.106 0.000 0.366 70 W C -1.122 175.453 176.519 0.093 0.000 0.913 70 W CA -0.351 57.060 57.345 0.110 0.000 2.200 70 W CB 0.373 29.894 29.460 0.102 0.000 1.182 70 W HN 0.579 8.971 8.180 0.353 0.000 0.586 71 E N -1.063 119.281 120.200 0.240 0.000 2.372 71 E HA 0.150 4.617 4.350 0.195 0.000 0.279 71 E C -1.333 175.362 176.600 0.159 0.000 0.946 71 E CA -1.114 55.395 56.400 0.181 0.000 0.769 71 E CB 3.028 32.796 29.700 0.115 0.000 1.230 71 E HN -0.792 7.626 8.360 0.200 0.062 0.442 72 K N 2.733 123.210 120.400 0.128 0.000 2.363 72 K HA 0.117 4.337 4.320 -0.167 0.000 0.289 72 K C -2.002 174.483 176.600 -0.192 0.000 1.063 72 K CA -1.618 54.641 56.287 -0.048 0.000 0.967 72 K CB 0.051 32.545 32.500 -0.010 0.000 0.987 72 K HN 0.255 8.583 8.250 0.130 0.000 0.473 73 P HA 0.074 4.338 4.420 -0.260 0.000 0.271 73 P C -1.702 175.459 177.300 -0.233 0.000 1.218 73 P CA -0.183 62.703 63.100 -0.358 0.000 0.780 73 P CB 0.741 32.056 31.700 -0.641 0.000 0.901 74 D N 2.222 122.536 120.400 -0.143 0.000 2.332 74 D HA 0.061 4.644 4.640 -0.096 0.000 0.252 74 D C -0.622 175.638 176.300 -0.066 0.000 1.050 74 D CA -0.334 53.611 54.000 -0.091 0.000 0.970 74 D CB 1.023 41.789 40.800 -0.057 0.000 1.141 74 D HN 0.027 8.320 8.370 -0.128 0.000 0.485 75 D N 0.000 120.372 120.400 -0.046 0.000 6.856 75 D HA 0.000 4.631 4.640 -0.015 0.000 0.175 75 D CA 0.000 53.985 54.000 -0.025 0.000 0.868 75 D CB 0.000 40.788 40.800 -0.021 0.000 0.688 75 D HN 0.000 8.342 8.370 -0.047 0.000 0.683