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 1wes_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEFA IDPNEPTYCL CNQVSYGEMI GCDNEQCPIE WFHFSCVSLT DATA SEQUENCE YKPKGKWYCP KCRGDSGPSS G 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 0.000 1 G HA3 0.000 3.925 3.960 -0.059 0.000 0.000 1 G C 0.000 174.872 174.900 -0.046 0.000 0.000 1 G CA 0.000 45.071 45.100 -0.049 0.000 0.000 2 S N 1.585 117.252 115.700 -0.054 0.000 2.475 2 S HA 0.242 4.689 4.470 -0.038 0.000 0.281 2 S C 1.228 175.802 174.600 -0.045 0.000 1.198 2 S CA -0.423 57.749 58.200 -0.046 0.000 1.063 2 S CB 1.231 64.402 63.200 -0.048 0.000 0.972 2 S HN 0.072 8.342 8.310 -0.066 0.000 0.486 3 S N 3.272 118.951 115.700 -0.034 0.000 2.390 3 S HA -0.226 4.226 4.470 -0.030 0.000 0.234 3 S C 0.287 174.867 174.600 -0.033 0.000 1.063 3 S CA 1.344 59.526 58.200 -0.030 0.000 1.108 3 S CB 0.454 63.640 63.200 -0.023 0.000 0.975 3 S HN 0.467 8.759 8.310 -0.031 0.000 0.442 4 G N -0.853 107.927 108.800 -0.033 0.000 2.617 4 G HA2 0.021 3.956 3.960 -0.042 0.000 0.305 4 G HA3 0.021 3.966 3.960 -0.026 0.000 0.305 4 G C -1.849 173.034 174.900 -0.028 0.000 1.436 4 G CA 0.239 45.320 45.100 -0.032 0.000 1.036 4 G HN -0.463 7.810 8.290 -0.031 -0.001 0.589 5 S N 2.437 118.118 115.700 -0.032 0.000 2.603 5 S HA 0.217 4.677 4.470 -0.016 0.000 0.274 5 S C -0.559 174.031 174.600 -0.018 0.000 1.168 5 S CA -0.191 57.994 58.200 -0.024 0.000 0.963 5 S CB 2.889 66.072 63.200 -0.028 0.000 1.078 5 S HN 0.107 8.392 8.310 -0.041 0.000 0.477 6 S N 3.691 119.389 115.700 -0.003 0.000 2.587 6 S HA -0.114 4.367 4.470 0.019 0.000 0.260 6 S C 1.568 176.178 174.600 0.017 0.000 1.353 6 S CA 0.586 58.794 58.200 0.013 0.000 0.995 6 S CB 0.486 63.696 63.200 0.017 0.000 0.912 6 S HN -0.006 8.303 8.310 -0.003 0.000 0.568 7 G N 2.692 111.518 108.800 0.044 0.000 2.467 7 G HA2 -0.205 3.797 3.960 0.070 0.000 0.242 7 G HA3 -0.205 3.775 3.960 0.032 0.000 0.242 7 G C -1.271 173.667 174.900 0.063 0.000 1.127 7 G CA -0.301 44.831 45.100 0.054 0.000 0.924 7 G HN 0.267 8.593 8.290 0.060 0.000 0.499 8 E N -0.217 120.056 120.200 0.121 0.000 2.602 8 E HA 0.000 4.317 4.350 -0.056 0.000 0.255 8 E C -0.290 176.462 176.600 0.253 0.000 1.268 8 E CA -0.647 55.784 56.400 0.052 0.000 1.007 8 E CB 0.807 30.440 29.700 -0.111 0.000 1.208 8 E HN -0.177 8.286 8.360 0.173 0.000 0.584 9 F N -3.321 116.619 119.950 -0.017 0.000 3.040 9 F HA -0.265 4.273 4.527 0.019 0.000 0.298 9 F C -1.418 174.389 175.800 0.012 0.000 0.948 9 F CA 0.081 58.086 58.000 0.008 0.000 1.022 9 F CB -2.054 36.956 39.000 0.016 0.000 1.023 9 F HN 0.142 8.155 8.300 -0.478 0.000 0.742 10 A N -0.762 122.115 122.820 0.096 0.000 2.343 10 A HA 0.270 4.646 4.320 0.094 0.000 0.316 10 A C -1.460 176.152 177.584 0.047 0.000 1.104 10 A CA -0.887 51.193 52.037 0.073 0.000 0.768 10 A CB 2.528 21.557 19.000 0.049 0.000 1.213 10 A HN -0.353 7.807 8.150 0.017 0.000 0.456 11 I N 2.275 122.877 120.570 0.053 0.000 2.328 11 I HA 0.128 4.325 4.170 0.045 0.000 0.287 11 I C -0.951 175.185 176.117 0.032 0.000 1.012 11 I CA -0.666 60.662 61.300 0.046 0.000 1.195 11 I CB 0.807 38.840 38.000 0.055 0.000 1.350 11 I HN 0.204 8.450 8.210 0.059 0.000 0.464 12 D N 8.583 128.998 120.400 0.024 0.000 2.256 12 D HA 0.249 4.899 4.640 0.016 0.000 0.250 12 D C -0.837 175.472 176.300 0.015 0.000 1.093 12 D CA -2.729 51.281 54.000 0.017 0.000 0.882 12 D CB 0.373 41.179 40.800 0.010 0.000 1.185 12 D HN 0.122 8.507 8.370 0.025 0.000 0.437 13 P HA -0.090 4.334 4.420 0.006 0.000 0.230 13 P C -0.386 176.917 177.300 0.005 0.000 1.158 13 P CA 0.759 63.863 63.100 0.007 0.000 0.769 13 P CB 0.493 32.196 31.700 0.006 0.000 0.807 14 N N -1.210 117.494 118.700 0.007 0.000 2.109 14 N HA -0.141 4.601 4.740 0.004 0.000 0.188 14 N C -0.289 175.227 175.510 0.009 0.000 1.034 14 N CA 1.281 54.334 53.050 0.006 0.000 0.846 14 N CB 0.798 39.288 38.487 0.004 0.000 1.010 14 N HN 0.114 8.429 8.380 0.008 0.069 0.425 15 E N -0.616 119.593 120.200 0.015 0.000 2.191 15 E HA 0.349 4.715 4.350 0.026 0.000 0.278 15 E C -2.202 174.416 176.600 0.031 0.000 0.972 15 E CA -2.620 53.797 56.400 0.028 0.000 0.804 15 E CB 1.688 31.408 29.700 0.034 0.000 1.110 15 E HN -0.210 8.516 8.360 0.015 -0.357 0.394 16 P HA 0.087 4.478 4.420 -0.049 0.000 0.275 16 P C -1.504 175.801 177.300 0.009 0.000 1.270 16 P CA -0.391 62.695 63.100 -0.024 0.000 0.791 16 P CB 1.022 32.674 31.700 -0.080 0.000 1.089 17 T N -6.851 107.627 114.554 -0.127 0.000 2.900 17 T HA 0.231 4.806 4.350 0.174 -0.120 0.295 17 T C -0.997 173.560 174.700 -0.237 0.000 1.044 17 T CA -0.964 61.123 62.100 -0.021 0.000 0.995 17 T CB 3.175 72.054 68.868 0.019 0.000 1.072 17 T HN -0.252 7.845 8.240 -0.238 0.000 0.473 18 Y N 1.981 122.248 120.300 -0.055 0.000 3.011 18 Y HA 0.228 4.725 4.550 -0.088 0.000 0.231 18 Y C 0.128 175.877 175.900 -0.251 0.000 0.983 18 Y CA 1.159 59.180 58.100 -0.131 0.000 1.429 18 Y CB 0.653 39.048 38.460 -0.108 0.000 1.491 18 Y HN -0.445 8.016 8.280 0.301 0.000 0.444 19 C N -0.037 119.180 119.300 -0.139 0.000 2.824 19 C HA -0.209 4.165 4.460 -0.313 -0.102 0.395 19 C C 2.362 177.391 174.990 0.066 0.000 1.240 19 C CA 0.791 59.691 59.018 -0.197 0.000 1.892 19 C CB 0.299 27.723 27.740 -0.527 0.000 2.683 19 C HN 0.170 8.349 8.230 -0.084 0.000 0.691 20 L N 1.124 122.505 121.223 0.263 0.000 2.042 20 L HA -0.228 4.251 4.340 0.231 0.000 0.210 20 L C 0.690 177.665 176.870 0.176 0.000 1.076 20 L CA 2.336 57.322 54.840 0.243 0.000 0.749 20 L CB -0.148 42.068 42.059 0.262 0.000 0.893 20 L HN 0.403 8.886 8.230 0.423 0.000 0.432 21 C N -6.460 112.957 119.300 0.195 0.000 2.485 21 C HA -0.057 4.512 4.460 0.183 0.000 0.283 21 C C 0.225 175.319 174.990 0.173 0.000 1.478 21 C CA -1.191 57.948 59.018 0.201 0.000 1.741 21 C CB -1.169 26.728 27.740 0.262 0.000 1.675 21 C HN -0.322 8.028 8.230 0.214 0.009 0.573 22 N N -1.128 117.658 118.700 0.143 0.000 2.727 22 N HA -0.458 4.398 4.740 0.081 -0.068 0.251 22 N C -1.508 174.087 175.510 0.142 0.000 1.040 22 N CA 1.240 54.356 53.050 0.110 0.000 0.712 22 N CB -1.562 36.974 38.487 0.082 0.000 0.912 22 N HN 0.010 8.240 8.380 0.133 0.230 0.545 23 Q N -3.938 115.994 119.800 0.220 0.000 2.399 23 Q HA 0.285 4.725 4.340 0.166 0.000 0.276 23 Q C -1.301 174.884 176.000 0.308 0.000 1.098 23 Q CA -2.201 53.755 55.803 0.256 0.000 0.827 23 Q CB 4.126 33.057 28.738 0.322 0.000 1.386 23 Q HN -0.501 7.911 8.270 0.237 0.000 0.443 24 V N -3.146 116.901 119.914 0.222 0.000 2.599 24 V HA -0.047 4.339 4.120 0.218 -0.135 0.300 24 V C 0.326 176.590 176.094 0.284 0.000 1.034 24 V CA 0.322 62.745 62.300 0.205 0.000 1.115 24 V CB 0.235 32.120 31.823 0.102 0.000 0.934 24 V HN 0.333 8.613 8.190 0.151 0.000 0.485 25 S N 5.694 121.520 115.700 0.210 0.000 2.571 25 S HA -0.251 4.438 4.470 0.364 0.000 0.298 25 S C -0.861 173.810 174.600 0.119 0.000 1.280 25 S CA 1.392 59.673 58.200 0.134 0.000 1.052 25 S CB 0.557 63.637 63.200 -0.200 0.000 0.799 25 S HN -0.117 8.286 8.310 0.155 0.000 0.501 26 Y N 3.838 124.079 120.300 -0.097 0.000 2.741 26 Y HA -0.024 4.438 4.550 -0.147 0.000 0.339 26 Y C -1.613 174.174 175.900 -0.188 0.000 1.226 26 Y CA -0.884 57.107 58.100 -0.182 0.000 1.072 26 Y CB 0.616 38.930 38.460 -0.243 0.000 1.331 26 Y HN -0.057 8.118 8.280 -0.176 0.000 0.453 27 G N 0.784 109.563 108.800 -0.034 0.000 2.651 27 G HA2 -0.373 3.540 3.960 -0.079 0.000 0.315 27 G HA3 -0.373 3.467 3.960 -0.200 0.000 0.315 27 G C -1.120 173.582 174.900 -0.329 0.000 1.258 27 G CA 0.396 45.394 45.100 -0.170 0.000 1.002 27 G HN 0.052 8.427 8.290 0.141 0.000 0.551 28 E N 2.712 122.604 120.200 -0.514 0.000 2.191 28 E HA 0.260 4.281 4.350 -0.548 0.000 0.278 28 E C -1.694 174.664 176.600 -0.403 0.000 0.972 28 E CA -0.732 55.185 56.400 -0.805 0.000 0.804 28 E CB 1.255 29.823 29.700 -1.886 0.000 1.110 28 E HN 0.056 8.113 8.360 -0.505 0.000 0.394 29 M N 0.586 120.181 119.600 -0.008 0.000 2.484 29 M HA 0.685 5.631 4.480 0.476 -0.180 0.289 29 M C -1.970 174.589 176.300 0.432 0.000 1.206 29 M CA -0.981 54.527 55.300 0.346 0.000 0.892 29 M CB 4.494 37.223 32.600 0.215 0.000 1.712 29 M HN 0.268 8.501 8.290 -0.094 0.000 0.462 30 I N -2.647 118.054 120.570 0.217 0.000 2.957 30 I HA 0.551 4.775 4.170 0.091 0.000 0.310 30 I C -1.784 174.268 176.117 -0.108 0.000 1.063 30 I CA -3.365 57.914 61.300 -0.035 0.000 1.033 30 I CB 3.179 40.876 38.000 -0.505 0.000 1.230 30 I HN 0.116 8.399 8.210 0.122 0.000 0.447 31 G N 0.911 109.561 108.800 -0.250 0.000 2.428 31 G HA2 0.123 3.874 3.960 -0.688 0.000 0.320 31 G HA3 0.123 3.694 3.960 -0.648 0.000 0.320 31 G C -1.443 173.392 174.900 -0.108 0.000 1.098 31 G CA -1.302 43.522 45.100 -0.460 0.000 0.984 31 G HN 0.117 8.301 8.290 -0.176 0.000 0.444 32 C N 8.258 127.642 119.300 0.140 0.000 2.271 32 C HA -0.301 4.583 4.460 0.400 -0.184 0.397 32 C C 0.936 175.879 174.990 -0.079 0.000 1.533 32 C CA 0.562 59.699 59.018 0.199 0.000 1.433 32 C CB -1.318 26.581 27.740 0.266 0.000 2.511 32 C HN 0.592 8.946 8.230 0.207 0.000 0.610 33 D N 7.603 127.816 120.400 -0.313 0.000 2.218 33 D HA -0.431 4.054 4.640 -0.257 0.000 0.194 33 D C 0.442 176.637 176.300 -0.175 0.000 1.007 33 D CA 3.050 56.787 54.000 -0.437 0.000 0.879 33 D CB 0.375 40.550 40.800 -1.042 0.000 0.918 33 D HN 0.216 8.382 8.370 -0.339 0.000 0.449 34 N N -0.722 117.982 118.700 0.006 0.000 2.406 34 N HA -0.178 4.720 4.740 0.264 0.000 0.274 34 N C 0.967 176.523 175.510 0.076 0.000 1.249 34 N CA 0.424 53.600 53.050 0.209 0.000 0.951 34 N CB 0.074 38.739 38.487 0.296 0.000 1.241 34 N HN -0.683 7.622 8.380 -0.091 0.021 0.485 35 E N 6.512 126.740 120.200 0.046 0.000 2.023 35 E HA -0.358 4.357 4.350 -0.017 -0.376 0.196 35 E C 0.348 176.967 176.600 0.031 0.000 1.003 35 E CA 2.754 59.163 56.400 0.015 0.000 0.809 35 E CB -0.059 29.650 29.700 0.016 0.000 0.755 35 E HN 0.048 8.444 8.360 0.060 0.000 0.449 36 Q N -3.323 116.503 119.800 0.042 0.000 2.182 36 Q HA -0.277 4.085 4.340 0.037 0.000 0.213 36 Q C 0.154 176.185 176.000 0.052 0.000 1.000 36 Q CA 1.029 56.857 55.803 0.042 0.000 0.889 36 Q CB -0.046 28.715 28.738 0.038 0.000 0.932 36 Q HN -0.005 8.292 8.270 0.045 0.000 0.415 37 C N -0.349 118.992 119.300 0.068 0.000 2.106 37 C HA -0.177 4.341 4.460 0.097 0.000 0.402 37 C C -0.214 174.826 174.990 0.084 0.000 1.548 37 C CA -0.493 58.581 59.018 0.094 0.000 1.432 37 C CB -0.835 26.986 27.740 0.136 0.000 2.584 37 C HN -0.514 7.653 8.230 0.073 0.106 0.604 38 P HA -0.022 4.443 4.420 0.075 0.000 0.230 38 P C -1.107 176.255 177.300 0.103 0.000 1.158 38 P CA 1.219 64.366 63.100 0.079 0.000 0.769 38 P CB 0.384 32.118 31.700 0.056 0.000 0.807 39 I N -4.006 116.631 120.570 0.112 0.000 2.899 39 I HA 0.106 4.386 4.170 0.182 0.000 0.257 39 I C 0.189 176.342 176.117 0.061 0.000 1.115 39 I CA -0.191 61.166 61.300 0.096 0.000 1.451 39 I CB 1.097 39.040 38.000 -0.095 0.000 1.251 39 I HN -0.736 7.486 8.210 0.130 0.066 0.456 40 E N -1.585 118.613 120.200 -0.005 0.000 2.325 40 E HA -0.424 3.936 4.350 0.018 0.000 0.232 40 E C -1.893 174.264 176.600 -0.738 0.000 1.276 40 E CA 1.626 57.877 56.400 -0.249 0.000 0.717 40 E CB -1.291 28.174 29.700 -0.391 0.000 1.192 40 E HN -0.081 8.367 8.360 0.147 0.000 0.380 41 W N -5.029 116.140 121.300 -0.218 0.000 3.651 41 W HA 0.309 5.086 4.660 -0.113 -0.184 0.322 41 W C -2.010 174.071 176.519 -0.730 0.000 1.132 41 W CA -1.284 55.867 57.345 -0.324 0.000 1.277 41 W CB 2.741 31.963 29.460 -0.395 0.000 1.249 41 W HN -0.565 7.270 8.180 -0.536 0.024 0.448 42 F N -1.407 118.648 119.950 0.175 0.000 2.619 42 F HA 0.331 4.785 4.527 -0.121 0.000 0.308 42 F C -1.372 174.408 175.800 -0.033 0.000 1.097 42 F CA -1.244 56.761 58.000 0.008 0.000 0.953 42 F CB 4.103 43.209 39.000 0.176 0.000 1.287 42 F HN -0.116 8.385 8.300 0.335 0.000 0.446 43 H N 0.253 119.456 119.070 0.221 0.000 2.603 43 H HA 0.300 5.040 4.556 0.025 -0.169 0.370 43 H C 1.438 176.875 175.328 0.181 0.000 1.225 43 H CA -0.482 55.611 56.048 0.075 0.000 1.410 43 H CB 1.290 30.985 29.762 -0.113 0.000 1.495 43 H HN -0.174 7.997 8.280 -0.181 0.000 0.602 44 F N 2.226 122.165 119.950 -0.017 0.000 2.059 44 F HA -0.241 4.221 4.527 -0.109 0.000 0.289 44 F C 2.220 178.029 175.800 0.016 0.000 1.128 44 F CA 3.738 61.705 58.000 -0.056 0.000 1.181 44 F CB -0.499 38.449 39.000 -0.087 0.000 1.012 44 F HN -0.285 8.281 8.300 0.443 0.000 0.473 45 S N 0.389 116.241 115.700 0.253 0.000 2.389 45 S HA -0.409 4.153 4.470 0.153 0.000 0.231 45 S C 2.240 176.947 174.600 0.177 0.000 1.052 45 S CA 4.269 62.578 58.200 0.182 0.000 1.053 45 S CB -0.462 62.844 63.200 0.177 0.000 0.886 45 S HN 0.418 8.880 8.310 0.254 0.000 0.456 46 C N -1.378 118.058 119.300 0.226 0.000 2.436 46 C HA -0.223 4.363 4.460 0.210 0.000 0.277 46 C C 1.610 176.705 174.990 0.176 0.000 1.241 46 C CA 2.537 61.691 59.018 0.226 0.000 1.721 46 C CB -1.179 26.741 27.740 0.301 0.000 2.043 46 C HN 0.291 8.670 8.230 0.266 0.011 0.472 47 V N -6.410 113.605 119.914 0.169 0.000 3.416 47 V HA 0.162 4.373 4.120 0.152 0.000 0.334 47 V C -1.033 175.116 176.094 0.092 0.000 1.271 47 V CA -0.479 61.915 62.300 0.157 0.000 1.274 47 V CB -0.953 31.034 31.823 0.274 0.000 1.153 47 V HN -0.755 7.477 8.190 0.180 0.067 0.433 48 S N -2.016 113.730 115.700 0.078 0.000 3.477 48 S HA -0.444 4.060 4.470 0.057 0.000 0.371 48 S C -1.079 173.513 174.600 -0.013 0.000 0.965 48 S CA 1.278 59.504 58.200 0.044 0.000 1.239 48 S CB -1.766 61.457 63.200 0.038 0.000 0.918 48 S HN -0.455 7.709 8.310 0.104 0.208 0.498 49 L N -0.555 120.642 121.223 -0.043 0.000 2.346 49 L HA 0.307 4.522 4.340 -0.209 0.000 0.276 49 L C -0.471 176.396 176.870 -0.006 0.000 1.006 49 L CA -0.857 53.874 54.840 -0.182 0.000 0.817 49 L CB 2.440 44.140 42.059 -0.598 0.000 1.272 49 L HN -0.281 7.844 8.230 0.021 0.117 0.421 50 T N 3.203 117.689 114.554 -0.114 0.000 3.033 50 T HA 0.023 4.439 4.350 0.111 0.000 0.248 50 T C -0.625 174.200 174.700 0.208 0.000 1.040 50 T CA 1.526 63.629 62.100 0.006 0.000 1.133 50 T CB 0.754 69.555 68.868 -0.112 0.000 0.895 50 T HN 0.284 8.336 8.240 -0.313 0.000 0.465 51 Y N -3.969 116.483 120.300 0.252 0.000 2.624 51 Y HA 0.249 5.093 4.550 0.489 0.000 0.334 51 Y C -2.438 173.615 175.900 0.255 0.000 1.155 51 Y CA -2.963 55.332 58.100 0.325 0.000 1.046 51 Y CB 1.158 39.702 38.460 0.141 0.000 1.316 51 Y HN -0.791 7.187 8.280 -0.503 0.000 0.457 52 K N 3.170 123.935 120.400 0.609 0.000 2.405 52 K HA -0.095 4.273 4.320 0.080 0.000 0.273 52 K C -1.598 175.142 176.600 0.233 0.000 1.116 52 K CA -0.862 55.599 56.287 0.290 0.000 1.155 52 K CB -0.107 32.546 32.500 0.256 0.000 0.858 52 K HN 0.259 8.891 8.250 0.636 0.000 0.477 53 P HA 0.011 4.544 4.420 0.188 0.000 0.271 53 P C 0.172 177.528 177.300 0.093 0.000 1.216 53 P CA -0.414 62.738 63.100 0.086 0.000 0.771 53 P CB 0.809 32.513 31.700 0.007 0.000 0.864 54 K N 3.481 123.950 120.400 0.115 0.000 2.968 54 K HA 0.046 4.402 4.320 0.061 0.000 0.249 54 K C -0.707 175.928 176.600 0.058 0.000 1.062 54 K CA -0.387 55.944 56.287 0.074 0.000 1.215 54 K CB -0.702 31.837 32.500 0.067 0.000 1.097 54 K HN 0.459 8.803 8.250 0.157 0.000 0.462 55 G N -0.526 108.310 108.800 0.060 0.000 2.698 55 G HA2 -0.015 3.969 3.960 0.040 0.000 0.293 55 G HA3 -0.015 3.980 3.960 0.058 0.000 0.293 55 G C -2.095 172.836 174.900 0.052 0.000 1.437 55 G CA -0.649 44.482 45.100 0.052 0.000 0.852 55 G HN -0.777 7.423 8.290 0.066 0.129 0.499 56 K N 0.744 121.159 120.400 0.025 0.000 2.504 56 K HA -0.252 4.019 4.320 -0.083 0.000 0.278 56 K C -1.051 175.537 176.600 -0.019 0.000 1.025 56 K CA 0.564 56.826 56.287 -0.041 0.000 1.093 56 K CB 0.343 32.832 32.500 -0.020 0.000 0.873 56 K HN 0.171 8.439 8.250 0.030 0.000 0.483 57 W N 6.851 127.966 121.300 -0.307 0.000 2.411 57 W HA 0.214 4.782 4.660 -0.153 0.000 0.317 57 W C -2.332 173.958 176.519 -0.382 0.000 1.030 57 W CA -1.220 55.970 57.345 -0.258 0.000 1.239 57 W CB 1.590 30.920 29.460 -0.216 0.000 1.304 57 W HN 0.185 8.324 8.180 -0.069 0.000 0.437 58 Y N 8.189 128.076 120.300 -0.688 0.000 2.334 58 Y HA 0.170 4.473 4.550 -0.412 0.000 0.336 58 Y C -0.328 174.858 175.900 -1.190 0.000 0.960 58 Y CA -1.456 56.244 58.100 -0.667 0.000 1.164 58 Y CB 0.778 39.004 38.460 -0.391 0.000 1.155 58 Y HN 0.099 8.024 8.280 -0.591 0.000 0.478 59 C N 4.032 122.714 119.300 -1.031 0.000 2.652 59 C HA -0.105 3.234 4.460 -1.869 0.000 0.401 59 C C 0.122 174.672 174.990 -0.733 0.000 1.292 59 C CA -2.805 55.492 59.018 -1.201 0.000 1.785 59 C CB 0.014 27.157 27.740 -0.995 0.000 2.659 59 C HN 0.096 7.978 8.230 -0.579 0.000 0.634 60 P HA -0.163 4.063 4.420 -0.322 0.000 0.239 60 P C -0.545 176.623 177.300 -0.220 0.000 1.184 60 P CA 1.257 64.153 63.100 -0.340 0.000 0.760 60 P CB -0.300 31.259 31.700 -0.235 0.000 0.884 61 K N -3.835 116.435 120.400 -0.217 0.000 2.334 61 K HA 0.045 4.327 4.320 -0.064 0.000 0.195 61 K C -0.103 176.450 176.600 -0.078 0.000 1.045 61 K CA 1.313 57.548 56.287 -0.086 0.000 1.004 61 K CB 0.673 33.184 32.500 0.018 0.000 0.837 61 K HN -0.632 7.312 8.250 -0.334 0.106 0.510 62 C N -2.266 116.963 119.300 -0.118 0.000 2.568 62 C HA -0.059 4.360 4.460 -0.068 0.000 0.284 62 C C 1.099 175.994 174.990 -0.158 0.000 1.338 62 C CA 0.953 59.911 59.018 -0.101 0.000 1.724 62 C CB 0.583 28.292 27.740 -0.052 0.000 2.131 62 C HN -0.500 7.513 8.230 -0.181 0.108 0.513 63 R N -0.329 120.049 120.500 -0.203 0.000 2.200 63 R HA -0.202 3.982 4.340 -0.260 0.000 0.234 63 R C 1.173 177.376 176.300 -0.162 0.000 1.127 63 R CA 2.025 57.994 56.100 -0.218 0.000 0.989 63 R CB -0.308 29.854 30.300 -0.230 0.000 0.869 63 R HN -0.596 7.542 8.270 -0.221 0.000 0.459 64 G N -1.327 107.391 108.800 -0.136 0.000 3.428 64 G HA2 0.159 4.061 3.960 -0.096 0.000 0.344 64 G HA3 0.159 4.063 3.960 -0.092 0.000 0.344 64 G C -2.089 172.765 174.900 -0.077 0.000 1.256 64 G CA -0.807 44.233 45.100 -0.100 0.000 1.209 64 G HN -0.131 8.032 8.290 -0.145 0.040 0.470 65 D N 2.690 123.044 120.400 -0.076 0.000 2.766 65 D HA 0.043 4.655 4.640 -0.047 0.000 0.284 65 D C -0.077 176.194 176.300 -0.049 0.000 1.050 65 D CA -0.245 53.721 54.000 -0.058 0.000 0.945 65 D CB 1.116 41.879 40.800 -0.062 0.000 1.272 65 D HN -0.311 8.006 8.370 -0.088 0.000 0.482 66 S N 0.834 116.500 115.700 -0.056 0.000 2.626 66 S HA -0.149 4.296 4.470 -0.042 0.000 0.303 66 S C 0.383 174.960 174.600 -0.038 0.000 1.256 66 S CA 1.448 59.620 58.200 -0.046 0.000 1.069 66 S CB 0.437 63.607 63.200 -0.051 0.000 0.807 66 S HN -0.054 8.215 8.310 -0.068 0.000 0.500 67 G N 3.137 111.919 108.800 -0.030 0.000 2.499 67 G HA2 -0.113 3.834 3.960 -0.023 0.000 0.474 67 G HA3 -0.113 3.832 3.960 -0.026 0.000 0.474 67 G C -2.634 172.254 174.900 -0.020 0.000 1.044 67 G CA -0.949 44.136 45.100 -0.025 0.000 1.316 67 G HN -0.031 8.241 8.290 -0.029 0.000 0.617 68 P HA 0.367 4.779 4.420 -0.013 0.000 0.272 68 P C -0.254 177.039 177.300 -0.011 0.000 1.223 68 P CA -0.874 62.218 63.100 -0.014 0.000 0.784 68 P CB 0.941 32.633 31.700 -0.013 0.000 0.923 69 S N 0.257 115.953 115.700 -0.008 0.000 2.369 69 S HA -0.234 4.232 4.470 -0.006 0.000 0.225 69 S C 0.598 175.194 174.600 -0.006 0.000 1.043 69 S CA 1.759 59.955 58.200 -0.006 0.000 1.074 69 S CB 0.328 63.526 63.200 -0.004 0.000 0.962 69 S HN 0.313 8.619 8.310 -0.008 0.000 0.433 70 S N 0.596 116.293 115.700 -0.006 0.000 2.646 70 S HA 0.096 4.563 4.470 -0.005 0.000 0.276 70 S C -0.617 173.979 174.600 -0.007 0.000 1.222 70 S CA -0.495 57.702 58.200 -0.006 0.000 1.014 70 S CB 0.930 64.127 63.200 -0.005 0.000 0.991 70 S HN -0.434 7.873 8.310 -0.006 0.000 0.533 71 G N 0.000 108.796 108.800 -0.007 0.000 0.000 71 G HA2 0.000 nan 3.960 nan 0.000 0.000 71 G HA3 0.000 3.955 3.960 -0.008 0.000 0.000 71 G CA 0.000 45.095 45.100 -0.008 0.000 0.000 71 G HN 0.000 8.286 8.290 -0.006 0.000 0.000