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 1weu_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSPE YGMPSVTFGS VHPSDVLDMP VDPNEPTYCL CHQVSYGEMI DATA SEQUENCE GCDNPDCSIE WFHFACVGLT TKPRGKWFCP RCSQESGPSS 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 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 0.001 0.000 0.502 2 S N -1.405 114.296 115.700 0.001 0.000 2.643 2 S HA 0.734 5.204 4.470 0.001 0.000 0.266 2 S C -1.142 173.458 174.600 0.001 0.000 1.130 2 S CA -0.621 57.579 58.200 0.001 0.000 0.817 2 S CB 2.050 65.251 63.200 0.001 0.000 1.107 2 S HN 1.560 9.871 8.310 0.001 0.000 0.471 3 S N -0.715 114.986 115.700 0.001 0.000 2.656 3 S HA 0.791 5.262 4.470 0.002 0.000 0.265 3 S C -1.305 173.296 174.600 0.002 0.000 1.132 3 S CA -0.584 57.617 58.200 0.002 0.000 0.819 3 S CB 1.052 64.253 63.200 0.002 0.000 1.119 3 S HN 0.909 9.220 8.310 0.001 0.000 0.476 4 G N -0.034 108.768 108.800 0.002 0.000 2.561 4 G HA2 0.688 4.649 3.960 0.002 0.000 0.310 4 G HA3 0.688 4.649 3.960 0.002 0.000 0.310 4 G C -2.347 172.555 174.900 0.002 0.000 1.292 4 G CA -0.581 44.521 45.100 0.002 0.000 0.811 4 G HN 1.027 9.319 8.290 0.002 0.000 0.482 5 S N -1.365 114.337 115.700 0.003 0.000 2.627 5 S HA 0.618 5.090 4.470 0.003 0.000 0.268 5 S C -1.326 173.276 174.600 0.003 0.000 1.130 5 S CA -0.492 57.709 58.200 0.003 0.000 0.819 5 S CB 1.926 65.128 63.200 0.003 0.000 1.100 5 S HN 0.719 9.031 8.310 0.002 0.000 0.465 6 S N -0.712 114.991 115.700 0.004 0.000 2.656 6 S HA 0.675 5.147 4.470 0.004 0.000 0.265 6 S C -1.960 172.643 174.600 0.006 0.000 1.132 6 S CA -0.623 57.580 58.200 0.004 0.000 0.819 6 S CB 1.118 64.321 63.200 0.004 0.000 1.119 6 S HN 0.821 9.134 8.310 0.004 0.000 0.476 7 G N 0.535 109.339 108.800 0.006 0.000 2.550 7 G HA2 0.282 4.247 3.960 0.008 0.000 0.293 7 G HA3 0.282 4.246 3.960 0.008 0.000 0.293 7 G C -2.411 172.495 174.900 0.009 0.000 1.402 7 G CA 0.898 46.002 45.100 0.008 0.000 0.784 7 G HN 0.185 8.479 8.290 0.006 0.000 0.482 8 S N -0.148 115.559 115.700 0.012 0.000 2.579 8 S HA 0.267 4.744 4.470 0.013 0.000 0.290 8 S C -2.431 172.182 174.600 0.021 0.000 1.123 8 S CA -1.116 57.093 58.200 0.015 0.000 0.894 8 S CB 0.664 63.873 63.200 0.014 0.000 1.095 8 S HN -0.083 8.235 8.310 0.013 0.000 0.450 9 P HA 0.290 4.734 4.420 0.039 0.000 0.288 9 P C -2.185 175.146 177.300 0.051 0.000 1.291 9 P CA 0.104 63.226 63.100 0.037 0.000 0.766 9 P CB 0.615 32.334 31.700 0.031 0.000 1.242 10 E N -3.543 116.707 120.200 0.083 0.000 2.401 10 E HA 0.075 4.478 4.350 0.088 0.000 0.283 10 E C -2.315 174.405 176.600 0.200 0.000 1.053 10 E CA -0.397 56.063 56.400 0.100 0.000 0.842 10 E CB 0.319 30.053 29.700 0.056 0.000 1.222 10 E HN 0.141 8.560 8.360 0.098 0.000 0.429 11 Y N 0.412 120.713 120.300 0.002 0.000 2.814 11 Y HA 0.603 5.154 4.550 0.002 0.000 0.348 11 Y C -1.557 174.345 175.900 0.002 0.000 1.245 11 Y CA 0.799 58.900 58.100 0.002 0.000 1.086 11 Y CB 2.198 40.659 38.460 0.001 0.000 1.373 11 Y HN 0.932 9.296 8.280 0.140 0.000 0.451 12 G N 1.494 110.182 108.800 -0.186 0.000 2.387 12 G HA2 0.428 4.443 3.960 0.091 0.000 0.294 12 G HA3 0.428 4.341 3.960 -0.078 0.000 0.294 12 G C -2.675 172.152 174.900 -0.121 0.000 1.509 12 G CA -0.657 44.410 45.100 -0.055 0.000 0.806 12 G HN 0.436 8.134 8.290 -0.987 0.000 0.546 13 M N 1.372 120.965 119.600 -0.012 0.000 2.331 13 M HA 0.216 4.666 4.480 -0.051 0.000 0.228 13 M C -2.369 173.935 176.300 0.008 0.000 0.986 13 M CA -1.088 54.209 55.300 -0.004 0.000 0.972 13 M CB 1.585 34.226 32.600 0.068 0.000 2.359 13 M HN 0.495 8.795 8.290 0.017 0.000 0.459 14 P HA 0.529 4.954 4.420 0.009 0.000 0.288 14 P C -2.076 175.230 177.300 0.010 0.000 1.291 14 P CA -0.479 62.624 63.100 0.004 0.000 0.766 14 P CB 1.109 32.809 31.700 -0.001 0.000 1.242 15 S N -2.238 113.471 115.700 0.016 0.000 2.582 15 S HA 0.084 4.558 4.470 0.005 0.000 0.296 15 S C -2.301 172.316 174.600 0.027 0.000 1.118 15 S CA 0.059 58.268 58.200 0.015 0.000 0.947 15 S CB 0.388 63.598 63.200 0.016 0.000 1.131 15 S HN -0.087 8.235 8.310 0.020 0.000 0.453 16 V N 6.530 126.456 119.914 0.019 0.000 2.969 16 V HA 0.466 4.634 4.120 0.079 0.000 0.304 16 V C -1.649 174.427 176.094 -0.029 0.000 1.192 16 V CA -0.415 61.917 62.300 0.052 0.000 0.962 16 V CB 2.926 34.819 31.823 0.116 0.000 1.045 16 V HN 0.640 8.828 8.190 -0.004 0.000 0.428 17 T N 6.106 120.660 114.554 0.001 0.000 3.012 17 T HA 0.522 4.631 4.350 -0.402 0.000 0.330 17 T C -1.714 172.982 174.700 -0.006 0.000 1.321 17 T CA -0.190 61.814 62.100 -0.159 0.000 1.067 17 T CB 2.449 71.265 68.868 -0.086 0.000 1.235 17 T HN 0.113 8.428 8.240 0.126 0.000 0.479 18 F N -0.134 119.816 119.950 -0.001 0.000 2.978 18 F HA 0.730 5.254 4.527 -0.004 0.000 0.324 18 F C -1.839 173.958 175.800 -0.006 0.000 1.157 18 F CA -0.882 57.117 58.000 -0.003 0.000 0.879 18 F CB 1.558 40.559 39.000 0.002 0.000 1.364 18 F HN 0.594 8.516 8.300 -0.631 0.000 0.465 19 G N 0.819 109.812 108.800 0.322 0.000 2.405 19 G HA2 0.003 4.117 3.960 0.257 0.000 0.303 19 G HA3 0.003 4.010 3.960 0.079 0.000 0.303 19 G C -2.417 172.534 174.900 0.085 0.000 1.644 19 G CA 0.579 45.786 45.100 0.179 0.000 0.899 19 G HN 0.261 8.749 8.290 0.330 0.000 0.667 20 S N -0.712 115.002 115.700 0.023 0.000 2.567 20 S HA 0.237 4.658 4.470 -0.081 0.000 0.270 20 S C -1.328 173.131 174.600 -0.235 0.000 1.152 20 S CA -0.382 57.757 58.200 -0.102 0.000 0.835 20 S CB 1.464 64.591 63.200 -0.122 0.000 1.115 20 S HN -0.180 8.160 8.310 0.051 0.000 0.459 21 V N 0.199 119.924 119.914 -0.315 0.000 2.769 21 V HA 0.407 4.367 4.120 -0.267 0.000 0.312 21 V C -1.215 174.592 176.094 -0.479 0.000 1.061 21 V CA -0.730 61.381 62.300 -0.315 0.000 0.931 21 V CB 1.534 33.285 31.823 -0.119 0.000 1.010 21 V HN 0.061 8.102 8.190 -0.248 0.000 0.433 22 H N 5.439 124.516 119.070 0.012 0.000 2.538 22 H HA 0.390 4.951 4.556 0.007 0.000 0.353 22 H C -1.512 173.820 175.328 0.006 0.000 1.109 22 H CA -2.140 53.912 56.048 0.008 0.000 1.192 22 H CB 1.544 31.310 29.762 0.007 0.000 1.555 22 H HN -0.062 8.196 8.280 -0.036 0.000 0.518 23 P HA 0.074 4.521 4.420 0.045 0.000 0.275 23 P C -0.831 176.504 177.300 0.059 0.000 1.270 23 P CA -0.678 62.459 63.100 0.063 0.000 0.791 23 P CB 0.878 32.605 31.700 0.045 0.000 1.089 24 S N -0.442 115.280 115.700 0.036 0.000 2.607 24 S HA 0.184 4.672 4.470 0.029 0.000 0.303 24 S C -0.910 173.701 174.600 0.017 0.000 1.086 24 S CA -0.159 58.057 58.200 0.026 0.000 0.995 24 S CB 1.646 64.859 63.200 0.021 0.000 1.084 24 S HN -0.033 8.295 8.310 0.030 0.000 0.507 25 D N 2.321 122.728 120.400 0.011 0.000 2.591 25 D HA 0.158 4.803 4.640 0.007 0.000 0.222 25 D C -0.916 175.385 176.300 0.003 0.000 1.360 25 D CA 0.445 54.449 54.000 0.007 0.000 0.967 25 D CB 1.549 42.353 40.800 0.007 0.000 1.456 25 D HN -0.009 8.367 8.370 0.011 0.000 0.588 26 V N 3.741 123.656 119.914 0.002 0.000 2.276 26 V HA 0.054 4.173 4.120 -0.001 0.000 0.249 26 V C -0.300 175.793 176.094 -0.002 0.000 1.160 26 V CA -0.366 61.934 62.300 -0.000 0.000 1.042 26 V CB -0.020 31.803 31.823 -0.000 0.000 1.224 26 V HN 0.258 8.450 8.190 0.003 0.000 0.496 27 L N 6.919 128.141 121.223 -0.003 0.000 2.536 27 L HA -0.210 4.129 4.340 -0.003 0.000 0.294 27 L C 0.452 177.319 176.870 -0.004 0.000 1.257 27 L CA 0.093 54.931 54.840 -0.004 0.000 0.850 27 L CB 0.412 42.468 42.059 -0.005 0.000 1.105 27 L HN -0.088 8.140 8.230 -0.003 0.000 0.517 28 D N 3.065 123.462 120.400 -0.004 0.000 2.398 28 D HA -0.090 4.547 4.640 -0.004 0.000 0.250 28 D C -1.194 175.103 176.300 -0.005 0.000 1.287 28 D CA 1.006 55.003 54.000 -0.004 0.000 0.992 28 D CB -0.550 40.248 40.800 -0.004 0.000 1.071 28 D HN 0.115 8.483 8.370 -0.004 0.000 0.514 29 M N 2.951 122.548 119.600 -0.005 0.000 2.465 29 M HA 0.267 4.743 4.480 -0.006 0.000 0.284 29 M C -2.392 173.904 176.300 -0.007 0.000 1.212 29 M CA -2.110 53.186 55.300 -0.006 0.000 0.910 29 M CB 3.078 35.674 32.600 -0.006 0.000 1.725 29 M HN -0.508 7.779 8.290 -0.005 0.000 0.477 30 P HA 0.219 4.634 4.420 -0.008 0.000 0.282 30 P C -1.049 176.247 177.300 -0.007 0.000 1.286 30 P CA -0.603 62.492 63.100 -0.008 0.000 0.777 30 P CB 0.384 32.078 31.700 -0.009 0.000 1.184 31 V N -3.858 116.051 119.914 -0.008 0.000 3.681 31 V HA -0.021 4.095 4.120 -0.006 0.000 0.298 31 V C -1.182 174.909 176.094 -0.005 0.000 1.097 31 V CA 0.639 62.935 62.300 -0.006 0.000 1.125 31 V CB 0.055 31.874 31.823 -0.007 0.000 1.140 31 V HN -0.055 8.130 8.190 -0.009 0.000 0.476 32 D N 0.398 120.797 120.400 -0.002 0.000 2.601 32 D HA 0.291 4.930 4.640 -0.002 0.000 0.230 32 D C -1.904 174.399 176.300 0.005 0.000 1.106 32 D CA -1.582 52.417 54.000 -0.000 0.000 0.873 32 D CB 0.744 41.544 40.800 -0.001 0.000 1.515 32 D HN -0.089 8.279 8.370 -0.002 0.000 0.468 33 P HA -0.018 4.414 4.420 0.021 0.000 0.239 33 P C -0.809 176.502 177.300 0.017 0.000 1.184 33 P CA 0.426 63.535 63.100 0.015 0.000 0.760 33 P CB 0.476 32.184 31.700 0.013 0.000 0.884 34 N N 0.844 119.550 118.700 0.011 0.000 2.906 34 N HA -0.020 4.726 4.740 0.010 0.000 0.282 34 N C -1.010 174.507 175.510 0.010 0.000 1.293 34 N CA 0.292 53.347 53.050 0.008 0.000 1.059 34 N CB -0.876 37.613 38.487 0.003 0.000 1.388 34 N HN 0.432 8.697 8.380 0.007 0.119 0.533 35 E N 0.518 120.730 120.200 0.020 0.000 2.222 35 E HA 0.375 4.735 4.350 0.016 0.000 0.272 35 E C -1.889 174.729 176.600 0.030 0.000 0.982 35 E CA -2.680 53.735 56.400 0.024 0.000 0.842 35 E CB 0.553 30.271 29.700 0.031 0.000 1.144 35 E HN -0.356 7.899 8.360 0.026 0.121 0.397 36 P HA 0.039 4.443 4.420 -0.028 0.000 0.272 36 P C -1.323 176.000 177.300 0.037 0.000 1.230 36 P CA -0.501 62.599 63.100 -0.000 0.000 0.788 36 P CB 0.587 32.273 31.700 -0.023 0.000 0.949 37 T N -4.175 110.355 114.554 -0.041 0.000 2.829 37 T HA 0.253 4.786 4.350 0.120 -0.111 0.280 37 T C -0.784 173.828 174.700 -0.146 0.000 0.999 37 T CA -0.902 61.214 62.100 0.025 0.000 0.983 37 T CB 2.666 71.594 68.868 0.101 0.000 0.968 37 T HN -0.163 8.017 8.240 -0.100 0.000 0.446 38 Y N 3.004 123.221 120.300 -0.138 0.000 2.740 38 Y HA 0.065 4.531 4.550 -0.140 0.000 0.257 38 Y C 0.203 175.968 175.900 -0.225 0.000 1.064 38 Y CA 1.381 59.369 58.100 -0.187 0.000 1.351 38 Y CB 0.621 38.939 38.460 -0.238 0.000 1.439 38 Y HN -0.299 8.087 8.280 0.176 0.000 0.488 39 C N 0.230 119.481 119.300 -0.081 0.000 2.624 39 C HA -0.228 4.470 4.460 0.099 -0.178 0.396 39 C C 2.585 177.597 174.990 0.037 0.000 1.305 39 C CA 0.933 59.944 59.018 -0.012 0.000 1.728 39 C CB -0.002 27.606 27.740 -0.220 0.000 2.628 39 C HN 0.062 8.217 8.230 -0.125 0.000 0.622 40 L N 2.328 123.691 121.223 0.233 0.000 2.043 40 L HA -0.269 4.020 4.340 -0.085 0.000 0.212 40 L C 1.223 178.087 176.870 -0.010 0.000 1.075 40 L CA 2.822 57.692 54.840 0.050 0.000 0.752 40 L CB -0.743 41.387 42.059 0.119 0.000 0.891 40 L HN 0.552 9.123 8.230 0.568 0.000 0.432 41 C N -5.842 113.532 119.300 0.124 0.000 2.413 41 C HA -0.176 4.401 4.460 0.194 0.000 0.292 41 C C 0.724 175.863 174.990 0.248 0.000 1.435 41 C CA -0.224 58.909 59.018 0.191 0.000 1.791 41 C CB -1.447 26.433 27.740 0.232 0.000 1.784 41 C HN -0.572 7.752 8.230 0.170 0.008 0.548 42 H N -1.014 118.138 119.070 0.136 0.000 2.826 42 H HA -0.347 4.309 4.556 0.071 -0.058 0.306 42 H C -1.523 173.871 175.328 0.110 0.000 1.235 42 H CA 1.674 57.778 56.048 0.093 0.000 1.150 42 H CB -2.498 27.302 29.762 0.063 0.000 1.409 42 H HN 0.260 8.279 8.280 -0.060 0.226 0.420 43 Q N -2.530 117.412 119.800 0.237 0.000 2.297 43 Q HA 0.361 4.820 4.340 0.200 0.000 0.268 43 Q C -0.368 175.772 176.000 0.233 0.000 1.045 43 Q CA -2.651 53.302 55.803 0.249 0.000 0.861 43 Q CB 2.628 31.550 28.738 0.306 0.000 1.344 43 Q HN -0.659 7.746 8.270 0.225 0.000 0.452 44 V N -1.771 118.264 119.914 0.202 0.000 2.583 44 V HA -0.193 4.191 4.120 0.127 -0.188 0.302 44 V C 0.668 176.845 176.094 0.139 0.000 1.033 44 V CA 0.506 62.906 62.300 0.167 0.000 1.194 44 V CB -0.555 31.366 31.823 0.163 0.000 0.879 44 V HN 0.249 8.551 8.190 0.187 0.000 0.482 45 S N 7.716 123.431 115.700 0.025 0.000 2.437 45 S HA -0.051 4.278 4.470 -0.234 0.000 0.304 45 S C 0.173 174.656 174.600 -0.196 0.000 1.167 45 S CA 0.204 58.289 58.200 -0.192 0.000 1.106 45 S CB 0.122 63.117 63.200 -0.342 0.000 1.099 45 S HN -0.348 8.006 8.310 0.074 0.000 0.524 46 Y N 3.771 124.110 120.300 0.066 0.000 2.453 46 Y HA 0.118 4.627 4.550 -0.069 0.000 0.344 46 Y C 0.478 176.327 175.900 -0.086 0.000 1.323 46 Y CA -1.274 56.797 58.100 -0.048 0.000 1.526 46 Y CB -0.368 38.040 38.460 -0.087 0.000 1.603 46 Y HN -0.708 6.856 8.280 -1.194 0.000 0.563 47 G N -1.288 107.592 108.800 0.133 0.000 2.491 47 G HA2 -0.251 3.701 3.960 -0.014 0.000 0.218 47 G HA3 -0.251 3.727 3.960 0.030 0.000 0.218 47 G C -0.668 174.221 174.900 -0.019 0.000 1.180 47 G CA 0.691 45.809 45.100 0.030 0.000 0.774 47 G HN 0.193 8.587 8.290 0.174 0.000 0.562 48 E N 2.992 123.174 120.200 -0.030 0.000 2.562 48 E HA -0.228 3.681 4.350 -0.735 0.000 0.241 48 E C -1.352 174.910 176.600 -0.563 0.000 1.136 48 E CA 1.540 57.608 56.400 -0.554 0.000 0.952 48 E CB -1.224 28.160 29.700 -0.526 0.000 0.975 48 E HN 0.215 8.670 8.360 0.158 0.000 0.494 49 M N 1.254 120.676 119.600 -0.298 0.000 2.603 49 M HA 0.674 5.457 4.480 0.089 -0.250 0.275 49 M C -1.531 175.008 176.300 0.399 0.000 1.226 49 M CA -0.828 54.560 55.300 0.147 0.000 0.870 49 M CB 5.365 38.133 32.600 0.280 0.000 1.716 49 M HN -0.186 8.031 8.290 -0.120 0.000 0.482 50 I N -6.385 114.277 120.570 0.154 0.000 4.398 50 I HA 0.348 4.498 4.170 -0.033 0.000 0.310 50 I C -0.127 175.808 176.117 -0.303 0.000 1.232 50 I CA -0.781 60.448 61.300 -0.118 0.000 1.312 50 I CB 2.827 40.524 38.000 -0.504 0.000 1.347 50 I HN 0.195 8.462 8.210 0.094 0.000 0.454 51 G N 0.771 109.301 108.800 -0.450 0.000 3.129 51 G HA2 -0.374 3.032 3.960 -1.094 0.000 0.686 51 G HA3 -0.374 2.832 3.960 -1.257 0.000 0.686 51 G C -1.689 173.033 174.900 -0.298 0.000 0.989 51 G CA -0.444 44.156 45.100 -0.833 0.000 0.810 51 G HN -0.195 7.935 8.290 -0.266 0.000 0.539 52 C N 4.977 124.166 119.300 -0.185 0.000 2.648 52 C HA 0.002 4.696 4.460 0.120 -0.161 0.415 52 C C 1.023 175.790 174.990 -0.371 0.000 1.366 52 C CA -0.530 58.433 59.018 -0.092 0.000 1.756 52 C CB -0.166 27.571 27.740 -0.006 0.000 2.549 52 C HN 0.103 7.992 8.230 -0.327 0.144 0.597 53 D N 7.307 127.365 120.400 -0.569 0.000 2.221 53 D HA -0.192 4.253 4.640 -0.324 0.000 0.204 53 D C 0.463 176.427 176.300 -0.560 0.000 0.982 53 D CA 2.063 55.721 54.000 -0.571 0.000 0.857 53 D CB 0.442 40.892 40.800 -0.584 0.000 0.934 53 D HN -0.164 7.855 8.370 -0.586 0.000 0.475 54 N N -0.774 117.450 118.700 -0.794 0.000 2.438 54 N HA -0.052 4.619 4.740 -0.115 0.000 0.267 54 N C -1.017 174.402 175.510 -0.151 0.000 1.222 54 N CA -1.120 51.753 53.050 -0.295 0.000 0.930 54 N CB 0.460 38.879 38.487 -0.114 0.000 1.083 54 N HN -0.490 7.147 8.380 -1.192 0.028 0.476 55 P HA -0.074 4.306 4.420 -0.066 0.000 0.223 55 P C -0.626 176.665 177.300 -0.014 0.000 1.151 55 P CA 1.267 64.341 63.100 -0.043 0.000 0.787 55 P CB 0.901 32.592 31.700 -0.015 0.000 0.788 56 D N -1.504 118.899 120.400 0.005 0.000 2.149 56 D HA -0.134 4.519 4.640 0.021 0.000 0.201 56 D C -0.435 175.880 176.300 0.024 0.000 0.972 56 D CA 1.217 55.230 54.000 0.022 0.000 0.835 56 D CB 0.301 41.123 40.800 0.037 0.000 0.966 56 D HN -0.553 7.979 8.370 0.011 -0.155 0.476 57 C N -0.100 119.210 119.300 0.017 0.000 2.419 57 C HA -0.114 4.381 4.460 0.059 0.000 0.398 57 C C 0.971 175.982 174.990 0.035 0.000 1.498 57 C CA 1.079 60.118 59.018 0.035 0.000 1.494 57 C CB -0.583 27.172 27.740 0.026 0.000 2.485 57 C HN 0.022 8.253 8.230 0.002 0.000 0.608 58 S N 5.682 121.417 115.700 0.058 0.000 2.355 58 S HA -0.224 4.282 4.470 0.060 0.000 0.222 58 S C 0.674 175.323 174.600 0.082 0.000 1.031 58 S CA 2.511 60.750 58.200 0.064 0.000 0.993 58 S CB 0.443 63.678 63.200 0.058 0.000 0.859 58 S HN 0.317 8.668 8.310 0.067 0.000 0.453 59 I N -0.826 119.787 120.570 0.073 0.000 2.133 59 I HA -0.185 4.041 4.170 0.093 0.000 0.238 59 I C -0.530 175.527 176.117 -0.100 0.000 1.074 59 I CA 1.049 62.360 61.300 0.018 0.000 1.342 59 I CB 0.556 38.551 38.000 -0.009 0.000 1.053 59 I HN -0.113 8.155 8.210 0.097 0.000 0.404 60 E N -3.086 116.996 120.200 -0.196 0.000 2.257 60 E HA -0.389 3.889 4.350 -0.184 -0.039 0.224 60 E C -1.618 174.479 176.600 -0.838 0.000 1.286 60 E CA 1.051 57.226 56.400 -0.375 0.000 0.716 60 E CB -2.124 27.383 29.700 -0.321 0.000 1.159 60 E HN -0.320 8.034 8.360 -0.010 0.000 0.367 61 W N -4.908 115.788 121.300 -1.007 0.000 3.651 61 W HA 0.061 4.395 4.660 -0.544 0.000 0.322 61 W C -2.467 173.269 176.519 -1.305 0.000 1.132 61 W CA -1.263 55.563 57.345 -0.865 0.000 1.277 61 W CB 2.952 32.053 29.460 -0.597 0.000 1.249 61 W HN -0.661 6.507 8.180 -1.659 0.017 0.448 62 F N -1.881 118.087 119.950 0.029 0.000 2.754 62 F HA 0.192 4.521 4.527 -0.330 0.000 0.320 62 F C -1.629 174.010 175.800 -0.269 0.000 1.156 62 F CA -1.314 56.586 58.000 -0.166 0.000 0.950 62 F CB 2.722 41.737 39.000 0.025 0.000 1.388 62 F HN -0.030 8.238 8.300 -0.053 0.000 0.485 63 H N -2.121 117.074 119.070 0.209 0.000 2.669 63 H HA 0.375 5.046 4.556 -0.143 -0.201 0.318 63 H C 0.506 176.028 175.328 0.323 0.000 1.429 63 H CA -1.915 54.174 56.048 0.069 0.000 1.460 63 H CB 2.180 31.985 29.762 0.072 0.000 1.784 63 H HN -0.330 8.009 8.280 0.098 0.000 0.750 64 F N -1.744 118.338 119.950 0.220 0.000 2.374 64 F HA -0.052 4.475 4.527 -0.000 0.000 0.291 64 F C 1.409 177.277 175.800 0.113 0.000 1.084 64 F CA 0.494 58.546 58.000 0.087 0.000 1.413 64 F CB -0.544 38.488 39.000 0.053 0.000 1.099 64 F HN 0.345 8.767 8.300 0.203 0.000 0.534 65 A N -1.618 121.397 122.820 0.325 0.000 2.261 65 A HA -0.046 4.385 4.320 0.185 0.000 0.208 65 A C -0.102 177.604 177.584 0.203 0.000 1.223 65 A CA 1.589 53.752 52.037 0.211 0.000 0.833 65 A CB -1.906 17.178 19.000 0.140 0.000 0.830 65 A HN 0.068 8.413 8.150 0.326 0.000 0.483 66 C N -2.688 116.761 119.300 0.248 0.000 3.449 66 C HA 0.205 4.771 4.460 0.177 0.000 0.404 66 C C 0.038 175.133 174.990 0.175 0.000 1.383 66 C CA 0.352 59.498 59.018 0.214 0.000 1.936 66 C CB 1.099 29.002 27.740 0.271 0.000 2.738 66 C HN 0.162 8.444 8.230 0.298 0.126 0.663 67 V N -4.426 115.612 119.914 0.206 0.000 3.199 67 V HA 0.332 4.553 4.120 0.168 0.000 0.331 67 V C 0.086 176.309 176.094 0.217 0.000 1.446 67 V CA -1.578 60.855 62.300 0.222 0.000 1.120 67 V CB 0.816 32.858 31.823 0.365 0.000 1.051 67 V HN -0.840 7.493 8.190 0.239 0.000 0.495 68 G N 1.708 110.607 108.800 0.166 0.000 2.331 68 G HA2 -0.366 3.688 3.960 0.115 0.000 0.254 68 G HA3 -0.366 3.662 3.960 0.113 0.000 0.254 68 G C -1.422 173.525 174.900 0.078 0.000 0.879 68 G CA 0.942 46.116 45.100 0.123 0.000 1.287 68 G HN -0.451 7.943 8.290 0.173 0.000 0.383 69 L N 2.595 123.817 121.223 -0.002 0.000 2.488 69 L HA 0.335 4.561 4.340 -0.190 0.000 0.250 69 L C -0.024 176.637 176.870 -0.347 0.000 1.280 69 L CA -1.565 53.111 54.840 -0.274 0.000 0.929 69 L CB 0.781 42.450 42.059 -0.649 0.000 1.200 69 L HN -0.424 7.861 8.230 0.093 0.000 0.495 70 T N 1.144 115.611 114.554 -0.146 0.000 2.656 70 T HA -0.367 3.987 4.350 0.007 0.000 0.262 70 T C 0.302 174.914 174.700 -0.147 0.000 1.070 70 T CA 3.465 65.518 62.100 -0.079 0.000 1.160 70 T CB 0.158 68.997 68.868 -0.048 0.000 0.855 70 T HN 0.050 8.240 8.240 -0.084 0.000 0.456 71 T N -3.419 110.939 114.554 -0.327 0.000 2.778 71 T HA 0.087 4.304 4.350 -0.221 0.000 0.293 71 T C -1.768 172.557 174.700 -0.625 0.000 1.144 71 T CA -1.578 60.317 62.100 -0.342 0.000 1.010 71 T CB 2.084 70.882 68.868 -0.116 0.000 1.325 71 T HN -0.527 7.520 8.240 -0.323 -0.001 0.515 72 K N 1.881 122.067 120.400 -0.356 0.000 2.310 72 K HA 0.270 4.276 4.320 -0.524 0.000 0.290 72 K C -1.069 175.424 176.600 -0.178 0.000 1.077 72 K CA -2.607 53.513 56.287 -0.278 0.000 0.922 72 K CB 0.771 33.287 32.500 0.027 0.000 1.057 72 K HN 0.149 8.327 8.250 -0.119 0.000 0.479 73 P HA 0.001 4.383 4.420 -0.063 0.000 0.223 73 P C -0.894 176.389 177.300 -0.028 0.000 1.151 73 P CA 0.280 63.331 63.100 -0.080 0.000 0.787 73 P CB 0.255 31.940 31.700 -0.025 0.000 0.788 74 R N -3.484 116.992 120.500 -0.039 0.000 3.314 74 R HA -0.443 3.883 4.340 -0.025 0.000 0.243 74 R C -1.218 175.087 176.300 0.009 0.000 0.954 74 R CA 0.941 57.033 56.100 -0.014 0.000 0.645 74 R CB -2.113 28.185 30.300 -0.003 0.000 1.022 74 R HN 0.060 8.239 8.270 -0.079 0.044 0.468 75 G N -0.084 108.736 108.800 0.035 0.000 2.825 75 G HA2 0.002 3.985 3.960 0.037 0.000 0.191 75 G HA3 0.002 3.998 3.960 0.060 0.000 0.191 75 G C -0.961 173.991 174.900 0.087 0.000 1.708 75 G CA -0.122 45.010 45.100 0.054 0.000 0.813 75 G HN 0.139 8.440 8.290 0.047 0.017 0.799 76 K N 1.715 122.197 120.400 0.137 0.000 2.682 76 K HA 0.227 4.656 4.320 0.182 0.000 0.189 76 K C -1.478 175.299 176.600 0.295 0.000 1.062 76 K CA -0.485 55.923 56.287 0.203 0.000 0.997 76 K CB -0.514 32.095 32.500 0.181 0.000 1.405 76 K HN 0.137 8.466 8.250 0.131 0.000 0.588 77 W N 2.324 123.661 121.300 0.062 0.000 2.329 77 W HA 0.079 4.815 4.660 0.127 0.000 0.312 77 W C -1.948 174.596 176.519 0.041 0.000 1.054 77 W CA -0.811 56.576 57.345 0.070 0.000 1.245 77 W CB 1.054 30.507 29.460 -0.012 0.000 1.255 77 W HN -0.192 8.158 8.180 0.284 0.000 0.436 78 F N 8.316 127.890 119.950 -0.626 0.000 2.420 78 F HA 0.231 4.587 4.527 -0.285 0.000 0.342 78 F C 0.033 175.145 175.800 -1.147 0.000 1.113 78 F CA -1.934 55.713 58.000 -0.588 0.000 1.059 78 F CB 1.776 40.565 39.000 -0.352 0.000 1.128 78 F HN 0.027 8.148 8.300 -0.299 0.000 0.475 79 C N 3.316 122.225 119.300 -0.652 0.000 2.692 79 C HA 0.093 3.914 4.460 -1.065 0.000 0.409 79 C C 0.033 174.750 174.990 -0.455 0.000 1.284 79 C CA -2.041 56.600 59.018 -0.628 0.000 1.909 79 C CB -0.161 27.448 27.740 -0.218 0.000 2.713 79 C HN 0.138 8.190 8.230 -0.296 0.000 0.649 80 P HA -0.100 4.186 4.420 -0.223 0.000 0.244 80 P C -1.049 176.159 177.300 -0.155 0.000 1.211 80 P CA 0.982 63.947 63.100 -0.225 0.000 0.760 80 P CB -0.536 31.075 31.700 -0.148 0.000 0.961 81 R N -4.170 116.239 120.500 -0.151 0.000 2.279 81 R HA 0.069 4.371 4.340 -0.063 0.000 0.195 81 R C 0.569 176.850 176.300 -0.033 0.000 0.905 81 R CA 0.977 57.033 56.100 -0.074 0.000 1.044 81 R CB 0.880 31.150 30.300 -0.050 0.000 1.056 81 R HN -0.653 7.371 8.270 -0.202 0.125 0.535 82 C N -1.409 117.877 119.300 -0.023 0.000 2.541 82 C HA 0.162 4.643 4.460 0.036 0.000 0.284 82 C C 1.160 176.147 174.990 -0.006 0.000 1.341 82 C CA 1.183 60.224 59.018 0.039 0.000 1.732 82 C CB -0.029 27.806 27.740 0.159 0.000 2.126 82 C HN -0.382 7.701 8.230 -0.063 0.109 0.505 83 S N -0.971 114.696 115.700 -0.056 0.000 2.377 83 S HA -0.278 4.081 4.470 -0.186 0.000 0.224 83 S C -0.073 174.463 174.600 -0.107 0.000 1.042 83 S CA 2.596 60.718 58.200 -0.130 0.000 1.086 83 S CB 0.377 63.476 63.200 -0.169 0.000 0.995 83 S HN -0.343 7.929 8.310 -0.064 0.000 0.428 84 Q N -4.398 115.351 119.800 -0.085 0.000 2.358 84 Q HA -0.333 3.970 4.340 -0.061 0.000 0.318 84 Q C -0.976 174.982 176.000 -0.069 0.000 1.243 84 Q CA 0.795 56.559 55.803 -0.065 0.000 0.949 84 Q CB -2.483 26.227 28.738 -0.046 0.000 1.224 84 Q HN 0.516 8.731 8.270 -0.090 0.000 0.473 85 E N -1.766 118.383 120.200 -0.085 0.000 2.409 85 E HA -0.065 4.234 4.350 -0.085 0.000 0.257 85 E C -0.154 176.409 176.600 -0.061 0.000 1.150 85 E CA 0.109 56.459 56.400 -0.082 0.000 0.942 85 E CB 0.571 30.213 29.700 -0.097 0.000 0.979 85 E HN -0.646 7.642 8.360 -0.096 0.014 0.447 86 S N 1.882 117.549 115.700 -0.055 0.000 2.519 86 S HA 0.205 4.652 4.470 -0.039 0.000 0.309 86 S C -0.750 173.827 174.600 -0.039 0.000 1.100 86 S CA -0.177 57.998 58.200 -0.042 0.000 1.059 86 S CB 1.269 64.447 63.200 -0.036 0.000 1.008 86 S HN -0.009 8.265 8.310 -0.060 0.000 0.478 87 G N 3.809 112.589 108.800 -0.033 0.000 2.561 87 G HA2 0.151 4.094 3.960 -0.029 0.000 0.310 87 G HA3 0.151 4.092 3.960 -0.033 0.000 0.310 87 G C -2.449 172.436 174.900 -0.024 0.000 1.292 87 G CA 0.399 45.481 45.100 -0.030 0.000 0.811 87 G HN -0.198 8.073 8.290 -0.031 0.000 0.482 88 P HA -0.060 4.351 4.420 -0.016 0.000 0.214 88 P C -0.088 177.203 177.300 -0.016 0.000 1.162 88 P CA 0.540 63.630 63.100 -0.017 0.000 0.874 88 P CB 0.626 32.316 31.700 -0.016 0.000 0.784 89 S N 0.035 115.724 115.700 -0.017 0.000 2.422 89 S HA 0.117 4.580 4.470 -0.013 0.000 0.308 89 S C -0.796 173.792 174.600 -0.019 0.000 1.097 89 S CA -0.512 57.679 58.200 -0.015 0.000 1.099 89 S CB 0.631 63.823 63.200 -0.014 0.000 0.976 89 S HN -0.275 8.024 8.310 -0.019 0.000 0.471 90 S N 4.615 120.306 115.700 -0.017 0.000 2.565 90 S HA -0.047 4.408 4.470 -0.025 0.000 0.274 90 S C 0.247 174.837 174.600 -0.017 0.000 1.309 90 S CA 0.090 58.278 58.200 -0.019 0.000 1.043 90 S CB 0.569 63.759 63.200 -0.016 0.000 0.939 90 S HN 0.218 8.520 8.310 -0.013 0.000 0.504 91 G N 0.000 108.786 108.800 -0.023 0.000 5.446 91 G HA2 0.000 nan 3.960 nan 0.000 0.244 91 G HA3 0.000 3.953 3.960 -0.011 0.000 0.244 91 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 91 G HN 0.000 8.272 8.290 -0.030 0.000 0.925