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 1wyh_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGCSA CGETVMPGSR KLEYGGQTWH EHCFLCSGCE QPLGSRSFVP DATA SEQUENCE DKGAHYCVPC YENKFASGPS SG 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 3.953 3.960 -0.012 0.000 0.000 1 G C 0.000 174.892 174.900 -0.013 0.000 0.000 1 G CA 0.000 45.092 45.100 -0.014 0.000 0.000 2 S N 0.457 116.150 115.700 -0.013 0.000 2.338 2 S HA 0.100 4.564 4.470 -0.011 0.000 0.218 2 S C -0.070 174.522 174.600 -0.013 0.000 1.032 2 S CA 1.030 59.223 58.200 -0.012 0.000 0.999 2 S CB 0.446 63.640 63.200 -0.011 0.000 0.905 2 S HN 0.039 8.342 8.310 -0.013 0.000 0.439 3 S N -1.443 114.248 115.700 -0.016 0.000 2.732 3 S HA 0.139 4.598 4.470 -0.017 0.000 0.293 3 S C -1.552 173.035 174.600 -0.023 0.000 1.159 3 S CA -0.485 57.704 58.200 -0.018 0.000 0.847 3 S CB 1.696 64.886 63.200 -0.017 0.000 1.169 3 S HN -0.556 7.744 8.310 -0.016 0.000 0.501 4 G N -0.091 108.694 108.800 -0.026 0.000 2.687 4 G HA2 0.259 4.198 3.960 -0.036 0.000 0.301 4 G HA3 0.259 4.198 3.960 -0.036 0.000 0.301 4 G C -0.759 174.117 174.900 -0.040 0.000 1.416 4 G CA 0.171 45.251 45.100 -0.034 0.000 1.005 4 G HN 0.007 8.282 8.290 -0.024 0.000 0.509 5 S N 3.791 119.461 115.700 -0.049 0.000 2.532 5 S HA 0.129 4.568 4.470 -0.052 0.000 0.256 5 S C -0.097 174.452 174.600 -0.085 0.000 1.298 5 S CA -0.345 57.821 58.200 -0.058 0.000 1.166 5 S CB 0.399 63.568 63.200 -0.052 0.000 1.022 5 S HN 0.225 8.504 8.310 -0.050 0.000 0.480 6 S N 4.432 120.076 115.700 -0.094 0.000 2.489 6 S HA 0.206 4.583 4.470 -0.155 0.000 0.237 6 S C -0.399 174.102 174.600 -0.164 0.000 1.220 6 S CA -0.131 57.988 58.200 -0.135 0.000 1.231 6 S CB 0.669 63.798 63.200 -0.119 0.000 0.900 6 S HN 0.429 8.693 8.310 -0.077 0.000 0.492 7 G N 0.532 109.241 108.800 -0.151 0.000 2.572 7 G HA2 0.066 4.055 3.960 -0.132 0.000 0.261 7 G HA3 0.066 3.962 3.960 -0.105 0.000 0.261 7 G C -1.828 172.926 174.900 -0.243 0.000 1.197 7 G CA -0.717 44.292 45.100 -0.151 0.000 0.870 7 G HN -0.493 7.646 8.290 -0.129 0.073 0.548 8 C N 1.082 120.239 119.300 -0.239 0.000 2.653 8 C HA 0.137 4.589 4.460 -0.451 -0.262 0.421 8 C C 1.085 175.947 174.990 -0.214 0.000 1.334 8 C CA -0.261 58.581 59.018 -0.294 0.000 1.885 8 C CB 0.163 27.809 27.740 -0.158 0.000 2.645 8 C HN 0.129 8.154 8.230 -0.155 0.112 0.601 9 S N 6.387 121.872 115.700 -0.357 0.000 2.524 9 S HA -0.027 4.367 4.470 -0.126 0.000 0.216 9 S C 0.527 175.197 174.600 0.117 0.000 0.987 9 S CA 1.290 59.380 58.200 -0.183 0.000 0.909 9 S CB -0.120 62.861 63.200 -0.364 0.000 0.781 9 S HN 0.284 8.207 8.310 -0.645 0.000 0.521 10 A N 1.548 124.495 122.820 0.213 0.000 1.859 10 A HA -0.108 4.375 4.320 0.272 0.000 0.212 10 A C 0.678 178.355 177.584 0.155 0.000 1.238 10 A CA 2.483 54.675 52.037 0.258 0.000 0.613 10 A CB 0.072 19.257 19.000 0.309 0.000 0.904 10 A HN -0.385 7.800 8.150 0.144 0.051 0.457 11 C N -5.753 113.638 119.300 0.151 0.000 2.558 11 C HA 0.212 4.738 4.460 0.110 0.000 0.288 11 C C 0.983 176.029 174.990 0.093 0.000 1.338 11 C CA -0.253 58.842 59.018 0.129 0.000 1.760 11 C CB 0.740 28.580 27.740 0.166 0.000 2.159 11 C HN -0.122 8.213 8.230 0.176 0.000 0.518 12 G N 0.565 109.412 108.800 0.078 0.000 2.218 12 G HA2 -0.311 3.826 3.960 0.004 0.000 0.216 12 G HA3 -0.311 3.673 3.960 0.039 0.000 0.216 12 G C 0.001 174.929 174.900 0.047 0.000 0.994 12 G CA -0.264 44.859 45.100 0.038 0.000 0.637 12 G HN -0.112 8.229 8.290 0.085 0.000 0.505 13 E N 1.098 121.363 120.200 0.109 0.000 2.494 13 E HA -0.149 4.254 4.350 0.088 0.000 0.262 13 E C -0.598 176.064 176.600 0.103 0.000 1.294 13 E CA 1.028 57.509 56.400 0.135 0.000 1.062 13 E CB 0.438 30.275 29.700 0.227 0.000 0.982 13 E HN -0.526 7.847 8.360 0.142 0.072 0.495 14 T N 2.559 117.176 114.554 0.104 0.000 2.781 14 T HA 0.032 4.378 4.350 -0.006 0.000 0.305 14 T C -1.075 173.674 174.700 0.082 0.000 1.001 14 T CA -0.160 61.969 62.100 0.047 0.000 0.950 14 T CB 0.171 69.057 68.868 0.030 0.000 0.955 14 T HN 0.189 8.498 8.240 0.115 0.000 0.471 15 V N 8.061 127.950 119.914 -0.041 0.000 2.446 15 V HA -0.248 3.975 4.120 0.172 0.000 0.276 15 V C -0.175 175.914 176.094 -0.008 0.000 1.030 15 V CA 0.572 62.832 62.300 -0.067 0.000 1.033 15 V CB 0.079 31.691 31.823 -0.351 0.000 0.993 15 V HN 0.286 8.403 8.190 -0.122 0.000 0.477 16 M N 8.204 127.840 119.600 0.060 0.000 2.314 16 M HA 0.343 4.829 4.480 0.010 0.000 0.342 16 M C -0.660 175.652 176.300 0.020 0.000 1.171 16 M CA -3.059 52.260 55.300 0.032 0.000 1.098 16 M CB 0.132 32.759 32.600 0.045 0.000 1.559 16 M HN 0.152 8.524 8.290 0.136 0.000 0.459 17 P HA 0.017 4.431 4.420 -0.010 0.000 0.226 17 P C 0.345 177.650 177.300 0.009 0.000 1.153 17 P CA 0.792 63.891 63.100 -0.003 0.000 0.777 17 P CB 0.292 31.985 31.700 -0.012 0.000 0.794 18 G N -0.851 107.959 108.800 0.017 0.000 3.474 18 G HA2 -0.013 3.955 3.960 0.014 0.000 0.269 18 G HA3 -0.013 3.957 3.960 0.018 0.000 0.269 18 G C -1.228 173.691 174.900 0.031 0.000 1.339 18 G CA -0.062 45.049 45.100 0.019 0.000 1.258 18 G HN 0.120 8.371 8.290 0.018 0.051 0.560 19 S N -1.233 114.490 115.700 0.040 0.000 2.565 19 S HA 0.017 4.516 4.470 0.048 0.000 0.274 19 S C -1.041 173.597 174.600 0.064 0.000 1.144 19 S CA -0.866 57.369 58.200 0.057 0.000 0.849 19 S CB 1.313 64.561 63.200 0.081 0.000 1.103 19 S HN -0.918 7.302 8.310 0.033 0.110 0.455 20 R N 3.506 124.049 120.500 0.071 0.000 2.483 20 R HA -0.044 4.326 4.340 0.050 0.000 0.329 20 R C -0.600 175.755 176.300 0.091 0.000 0.961 20 R CA 0.921 57.064 56.100 0.071 0.000 1.041 20 R CB -0.471 29.874 30.300 0.076 0.000 0.930 20 R HN 0.390 8.701 8.270 0.069 0.000 0.413 21 K N -0.178 120.252 120.400 0.050 0.000 2.399 21 K HA 0.347 4.702 4.320 0.058 0.000 0.260 21 K C -1.678 174.914 176.600 -0.014 0.000 1.049 21 K CA -1.605 54.695 56.287 0.022 0.000 0.890 21 K CB 3.309 35.796 32.500 -0.022 0.000 1.430 21 K HN -0.242 8.026 8.250 0.031 0.000 0.459 22 L N -0.304 120.891 121.223 -0.047 0.000 2.393 22 L HA 0.400 4.704 4.340 -0.060 0.000 0.260 22 L C -1.668 175.183 176.870 -0.032 0.000 1.002 22 L CA -0.597 54.194 54.840 -0.080 0.000 0.818 22 L CB 4.021 45.904 42.059 -0.294 0.000 1.369 22 L HN 0.611 8.808 8.230 -0.055 0.000 0.412 23 E N -0.220 119.982 120.200 0.003 0.000 2.313 23 E HA 0.338 4.885 4.350 0.048 -0.168 0.280 23 E C -1.758 174.869 176.600 0.045 0.000 0.898 23 E CA -0.858 55.553 56.400 0.018 0.000 0.803 23 E CB 3.311 32.952 29.700 -0.098 0.000 1.286 23 E HN 0.167 8.515 8.360 -0.020 0.000 0.401 24 Y N 2.285 122.746 120.300 0.269 0.000 2.477 24 Y HA 0.065 4.716 4.550 0.167 0.000 0.347 24 Y C 0.262 176.364 175.900 0.337 0.000 0.981 24 Y CA -0.093 58.192 58.100 0.309 0.000 1.033 24 Y CB 3.164 41.860 38.460 0.394 0.000 1.245 24 Y HN -0.158 8.520 8.280 0.664 0.000 0.455 25 G N 1.230 110.222 108.800 0.320 0.000 2.200 25 G HA2 -0.465 3.596 3.960 0.168 0.000 0.267 25 G HA3 -0.465 3.679 3.960 0.307 0.000 0.267 25 G C 0.307 175.294 174.900 0.146 0.000 0.993 25 G CA 0.631 45.874 45.100 0.238 0.000 0.701 25 G HN 0.624 9.050 8.290 0.226 0.000 0.524 26 G N -2.819 106.034 108.800 0.089 0.000 2.376 26 G HA2 -0.318 3.627 3.960 -0.024 0.000 0.208 26 G HA3 -0.318 3.647 3.960 0.009 0.000 0.208 26 G C 0.261 175.116 174.900 -0.076 0.000 1.032 26 G CA -0.383 44.719 45.100 0.002 0.000 0.641 26 G HN -0.291 7.974 8.290 0.100 0.085 0.503 27 Q N 2.824 122.563 119.800 -0.102 0.000 2.631 27 Q HA 0.055 4.163 4.340 -0.387 0.000 0.210 27 Q C -0.606 175.012 176.000 -0.637 0.000 1.094 27 Q CA 0.181 55.700 55.803 -0.473 0.000 1.055 27 Q CB 1.035 29.298 28.738 -0.791 0.000 1.261 27 Q HN -0.331 7.903 8.270 0.064 0.074 0.615 28 T N 1.304 115.270 114.554 -0.980 0.000 2.991 28 T HA 0.430 4.740 4.350 -0.376 -0.186 0.303 28 T C -1.373 172.857 174.700 -0.783 0.000 1.015 28 T CA -0.039 61.674 62.100 -0.645 0.000 1.007 28 T CB 2.413 71.048 68.868 -0.387 0.000 1.034 28 T HN 0.157 7.705 8.240 -1.154 0.000 0.446 29 W N 3.849 125.055 121.300 -0.155 0.000 2.864 29 W HA 0.348 4.915 4.660 -0.153 0.000 0.343 29 W C -0.926 175.470 176.519 -0.206 0.000 1.109 29 W CA -1.213 56.053 57.345 -0.131 0.000 1.192 29 W CB 4.123 33.640 29.460 0.094 0.000 1.426 29 W HN 0.847 8.953 8.180 0.077 0.119 0.529 30 H N 0.484 119.586 119.070 0.052 0.000 2.707 30 H HA -0.073 4.461 4.556 -0.036 0.000 0.359 30 H C 0.932 176.214 175.328 -0.078 0.000 1.113 30 H CA 1.382 57.361 56.048 -0.114 0.000 1.422 30 H CB 1.246 30.738 29.762 -0.451 0.000 1.443 30 H HN 0.215 8.530 8.280 0.058 0.000 0.591 31 E N 5.003 125.293 120.200 0.150 0.000 2.393 31 E HA -0.441 3.978 4.350 0.114 0.000 0.201 31 E C 0.243 176.932 176.600 0.148 0.000 1.025 31 E CA 3.175 59.656 56.400 0.136 0.000 0.856 31 E CB 0.056 29.840 29.700 0.140 0.000 0.771 31 E HN 0.086 8.570 8.360 0.206 0.000 0.526 32 H N -8.668 110.493 119.070 0.151 0.000 2.874 32 H HA 0.191 4.785 4.556 0.064 0.000 0.264 32 H C -0.823 174.568 175.328 0.104 0.000 1.007 32 H CA 0.790 56.893 56.048 0.092 0.000 1.207 32 H CB -0.698 29.093 29.762 0.047 0.000 1.487 32 H HN -0.023 8.138 8.280 -0.059 0.083 0.505 33 C N -0.329 118.810 119.300 -0.269 0.000 2.518 33 C HA 0.047 4.504 4.460 -0.004 0.000 0.283 33 C C -0.133 174.863 174.990 0.010 0.000 1.351 33 C CA 2.212 61.186 59.018 -0.073 0.000 1.745 33 C CB 0.583 28.316 27.740 -0.011 0.000 2.107 33 C HN 0.053 7.915 8.230 -0.342 0.162 0.502 34 F N 3.512 123.379 119.950 -0.138 0.000 2.516 34 F HA -0.194 4.009 4.527 -0.539 0.000 0.351 34 F C -2.006 173.566 175.800 -0.379 0.000 1.208 34 F CA 1.472 59.256 58.000 -0.360 0.000 1.073 34 F CB -1.046 37.742 39.000 -0.352 0.000 1.203 34 F HN 0.114 8.420 8.300 0.189 0.108 0.602 35 L N 4.436 125.258 121.223 -0.668 0.000 2.260 35 L HA 0.626 4.880 4.340 -0.429 -0.172 0.265 35 L C -1.724 174.737 176.870 -0.681 0.000 1.015 35 L CA -2.390 52.138 54.840 -0.520 0.000 0.826 35 L CB 3.786 45.686 42.059 -0.266 0.000 1.373 35 L HN -0.549 7.279 8.230 -0.670 0.000 0.450 36 C N -1.459 117.585 119.300 -0.427 0.000 2.401 36 C HA 0.408 4.755 4.460 -0.507 -0.191 0.365 36 C C 0.982 175.807 174.990 -0.275 0.000 1.250 36 C CA -1.447 57.354 59.018 -0.362 0.000 2.131 36 C CB 0.986 28.624 27.740 -0.170 0.000 2.445 36 C HN 0.009 8.153 8.230 -0.300 -0.094 0.550 37 S N 5.742 121.221 115.700 -0.369 0.000 2.803 37 S HA 0.029 4.381 4.470 -0.197 0.000 0.228 37 S C -0.116 174.540 174.600 0.092 0.000 0.953 37 S CA 0.703 58.746 58.200 -0.262 0.000 0.983 37 S CB -0.787 62.084 63.200 -0.549 0.000 0.784 37 S HN 0.704 8.564 8.310 -0.559 0.114 0.498 38 G N -0.439 108.439 108.800 0.131 0.000 2.754 38 G HA2 0.094 4.168 3.960 0.190 0.000 0.205 38 G HA3 0.094 4.212 3.960 0.263 0.000 0.205 38 G C -0.551 174.391 174.900 0.071 0.000 1.213 38 G CA 0.412 45.623 45.100 0.185 0.000 0.616 38 G HN -0.401 7.776 8.290 0.025 0.128 0.900 39 C N -1.366 117.958 119.300 0.041 0.000 3.183 39 C HA 0.403 4.872 4.460 0.016 0.000 0.285 39 C C -0.215 174.765 174.990 -0.017 0.000 1.313 39 C CA -1.729 57.297 59.018 0.013 0.000 1.711 39 C CB 1.607 29.357 27.740 0.018 0.000 2.135 39 C HN -0.593 7.663 8.230 0.044 0.000 0.651 40 E N -1.281 118.892 120.200 -0.046 0.000 2.513 40 E HA -0.441 4.008 4.350 -0.115 -0.167 0.257 40 E C -1.109 175.446 176.600 -0.075 0.000 1.098 40 E CA 1.015 57.370 56.400 -0.074 0.000 0.752 40 E CB -2.015 27.658 29.700 -0.045 0.000 1.324 40 E HN -0.168 8.113 8.360 -0.048 0.050 0.403 41 Q N -2.324 117.424 119.800 -0.087 0.000 2.222 41 Q HA 0.399 4.712 4.340 -0.046 0.000 0.252 41 Q C -2.218 173.713 176.000 -0.115 0.000 0.926 41 Q CA -3.224 52.537 55.803 -0.070 0.000 0.899 41 Q CB 1.061 29.776 28.738 -0.038 0.000 1.250 41 Q HN -0.457 7.746 8.270 -0.094 0.011 0.441 42 P HA 0.087 4.611 4.420 -0.095 -0.160 0.266 42 P C -0.482 176.786 177.300 -0.053 0.000 1.419 42 P CA 0.027 63.093 63.100 -0.058 0.000 1.112 42 P CB -0.324 31.381 31.700 0.009 0.000 1.438 43 L N 2.351 123.486 121.223 -0.147 0.000 2.622 43 L HA -0.123 4.201 4.340 -0.027 0.000 0.233 43 L C 0.793 177.702 176.870 0.064 0.000 1.156 43 L CA 0.557 55.333 54.840 -0.107 0.000 0.866 43 L CB -1.151 40.620 42.059 -0.481 0.000 0.980 43 L HN -0.381 7.677 8.230 -0.287 0.000 0.448 44 G N -3.723 105.135 108.800 0.097 0.000 2.586 44 G HA2 -0.273 3.758 3.960 0.118 0.000 0.215 44 G HA3 -0.273 3.752 3.960 0.108 0.000 0.215 44 G C -0.871 174.091 174.900 0.103 0.000 1.128 44 G CA 1.213 46.382 45.100 0.116 0.000 0.774 44 G HN -0.332 7.883 8.290 0.057 0.109 0.543 45 S N -2.324 113.434 115.700 0.097 0.000 2.769 45 S HA 0.084 4.608 4.470 0.090 0.000 0.258 45 S C -0.158 174.504 174.600 0.102 0.000 1.080 45 S CA -0.457 57.797 58.200 0.089 0.000 0.943 45 S CB 1.079 64.319 63.200 0.066 0.000 0.893 45 S HN -0.743 7.525 8.310 0.085 0.092 0.490 46 R N 1.514 122.078 120.500 0.107 0.000 2.500 46 R HA 0.205 4.606 4.340 0.102 0.000 0.277 46 R C -0.881 175.543 176.300 0.206 0.000 1.026 46 R CA -0.771 55.401 56.100 0.120 0.000 1.058 46 R CB 1.019 31.372 30.300 0.087 0.000 1.078 46 R HN -0.751 7.573 8.270 0.090 0.000 0.509 47 S N -0.424 115.384 115.700 0.180 0.000 2.589 47 S HA -0.013 4.603 4.470 0.242 0.000 0.265 47 S C -0.852 173.933 174.600 0.309 0.000 1.342 47 S CA 0.560 58.880 58.200 0.201 0.000 1.005 47 S CB 0.585 63.832 63.200 0.077 0.000 0.909 47 S HN 0.054 8.439 8.310 0.126 0.000 0.555 48 F N -3.744 116.202 119.950 -0.006 0.000 3.122 48 F HA 0.199 4.805 4.527 -0.007 -0.084 0.325 48 F C -2.813 172.921 175.800 -0.110 0.000 1.162 48 F CA -0.829 57.149 58.000 -0.038 0.000 0.876 48 F CB 2.527 41.493 39.000 -0.056 0.000 1.429 48 F HN -0.360 7.851 8.300 -0.147 0.000 0.484 49 V N -0.378 119.451 119.914 -0.142 0.000 2.447 49 V HA 0.390 4.140 4.120 -0.617 0.000 0.292 49 V C -2.348 173.644 176.094 -0.170 0.000 1.021 49 V CA -3.010 59.001 62.300 -0.482 0.000 0.850 49 V CB 2.708 33.828 31.823 -1.171 0.000 1.005 49 V HN 0.923 9.138 8.190 0.241 0.119 0.426 50 P HA 0.152 4.732 4.420 0.266 0.000 0.269 50 P C -1.658 175.680 177.300 0.064 0.000 1.263 50 P CA -0.266 62.896 63.100 0.104 0.000 0.813 50 P CB -0.394 31.408 31.700 0.169 0.000 0.868 51 D N 5.463 125.931 120.400 0.113 0.000 2.588 51 D HA 0.234 5.016 4.640 0.237 0.000 0.268 51 D C -0.347 176.030 176.300 0.128 0.000 1.176 51 D CA -2.722 51.417 54.000 0.232 0.000 1.080 51 D CB 2.964 44.083 40.800 0.531 0.000 1.186 51 D HN 0.513 8.825 8.370 0.059 0.094 0.619 52 K N 0.405 120.910 120.400 0.175 0.000 2.264 52 K HA -0.326 4.051 4.320 0.095 0.000 0.262 52 K C 0.463 177.074 176.600 0.019 0.000 1.247 52 K CA 1.779 58.127 56.287 0.102 0.000 1.248 52 K CB -1.141 31.425 32.500 0.112 0.000 0.825 52 K HN 0.406 8.813 8.250 0.262 0.000 0.468 53 G N 0.431 109.217 108.800 -0.024 0.000 2.380 53 G HA2 -0.319 3.585 3.960 -0.094 0.000 0.298 53 G HA3 -0.319 3.616 3.960 -0.042 0.000 0.298 53 G C -1.465 173.252 174.900 -0.305 0.000 0.989 53 G CA 0.373 45.408 45.100 -0.108 0.000 0.836 53 G HN 0.025 8.328 8.290 0.022 0.000 0.511 54 A N -1.077 121.502 122.820 -0.402 0.000 2.408 54 A HA 0.395 4.267 4.320 -0.747 0.000 0.295 54 A C -2.609 174.475 177.584 -0.833 0.000 1.040 54 A CA -0.546 51.097 52.037 -0.656 0.000 0.707 54 A CB 2.668 21.427 19.000 -0.402 0.000 1.235 54 A HN -0.423 7.399 8.150 -0.253 0.177 0.418 55 H N 5.203 123.837 119.070 -0.725 0.000 2.690 55 H HA 0.304 4.711 4.556 -0.247 0.000 0.289 55 H C -1.124 173.825 175.328 -0.630 0.000 1.089 55 H CA -0.828 54.857 56.048 -0.606 0.000 1.299 55 H CB -0.111 29.039 29.762 -1.020 0.000 1.405 55 H HN 0.370 8.030 8.280 -1.034 0.000 0.463 56 Y N 3.301 123.675 120.300 0.123 0.000 2.364 56 Y HA 0.439 5.016 4.550 0.045 0.000 0.340 56 Y C 0.293 176.306 175.900 0.190 0.000 0.975 56 Y CA -1.913 56.266 58.100 0.132 0.000 1.089 56 Y CB 1.503 40.097 38.460 0.223 0.000 1.192 56 Y HN -0.039 8.343 8.280 0.170 0.000 0.454 57 C N 0.529 119.998 119.300 0.282 0.000 2.767 57 C HA 0.086 4.722 4.460 0.293 0.000 0.353 57 C C 1.463 176.598 174.990 0.243 0.000 1.376 57 C CA -0.884 58.277 59.018 0.238 0.000 2.284 57 C CB 0.445 28.273 27.740 0.146 0.000 2.535 57 C HN 0.264 8.632 8.230 0.232 0.000 0.745 58 V N 1.091 121.112 119.914 0.179 0.000 2.250 58 V HA -0.398 3.819 4.120 0.162 0.000 0.253 58 V C 0.311 176.515 176.094 0.184 0.000 1.065 58 V CA 6.448 68.844 62.300 0.160 0.000 1.039 58 V CB -2.608 29.278 31.823 0.104 0.000 0.647 58 V HN 0.611 8.897 8.190 0.161 0.000 0.446 59 P HA -0.024 4.447 4.420 0.086 0.000 0.214 59 P C 1.285 178.655 177.300 0.116 0.000 1.162 59 P CA 3.024 66.187 63.100 0.105 0.000 0.874 59 P CB -0.668 31.077 31.700 0.075 0.000 0.784 60 C N -2.360 117.029 119.300 0.148 0.000 2.400 60 C HA -0.222 4.272 4.460 0.056 0.000 0.291 60 C C 2.607 177.682 174.990 0.141 0.000 1.372 60 C CA 3.813 62.916 59.018 0.142 0.000 1.800 60 C CB -2.018 25.881 27.740 0.266 0.000 1.869 60 C HN -0.497 7.826 8.230 0.155 0.000 0.533 61 Y N 1.489 121.858 120.300 0.116 0.000 2.266 61 Y HA -0.251 4.405 4.550 0.176 0.000 0.294 61 Y C 1.143 177.137 175.900 0.155 0.000 1.127 61 Y CA 2.103 60.296 58.100 0.157 0.000 1.140 61 Y CB 0.451 38.997 38.460 0.144 0.000 1.071 61 Y HN 0.268 8.580 8.280 0.334 0.168 0.525 62 E N -1.001 119.235 120.200 0.059 0.000 2.338 62 E HA -0.378 3.877 4.350 -0.159 0.000 0.197 62 E C 1.485 178.065 176.600 -0.032 0.000 1.007 62 E CA 2.533 58.911 56.400 -0.037 0.000 0.849 62 E CB -0.195 29.529 29.700 0.039 0.000 0.774 62 E HN -0.147 8.338 8.360 0.208 0.000 0.506 63 N N -0.361 118.326 118.700 -0.022 0.000 2.251 63 N HA -0.093 4.625 4.740 -0.036 0.000 0.181 63 N C 1.351 176.801 175.510 -0.099 0.000 1.019 63 N CA 1.942 54.965 53.050 -0.046 0.000 0.862 63 N CB 0.344 38.810 38.487 -0.036 0.000 0.992 63 N HN 0.231 8.567 8.380 0.010 0.050 0.429 64 K N 0.320 120.630 120.400 -0.151 0.000 2.148 64 K HA -0.175 3.995 4.320 -0.250 0.000 0.204 64 K C 1.182 177.585 176.600 -0.327 0.000 1.050 64 K CA 2.356 58.481 56.287 -0.270 0.000 0.942 64 K CB -0.469 31.779 32.500 -0.420 0.000 0.724 64 K HN -0.836 7.338 8.250 -0.126 0.000 0.446 65 F N -1.382 118.374 119.950 -0.322 0.000 2.664 65 F HA -0.047 4.338 4.527 -0.237 0.000 0.301 65 F C -0.993 174.688 175.800 -0.199 0.000 1.126 65 F CA 0.454 58.275 58.000 -0.299 0.000 1.373 65 F CB 0.051 38.759 39.000 -0.486 0.000 1.042 65 F HN -0.660 7.607 8.300 -0.017 0.022 0.535 66 A N -0.006 122.784 122.820 -0.050 0.000 2.312 66 A HA 0.274 4.584 4.320 -0.017 0.000 0.326 66 A C -1.021 176.530 177.584 -0.056 0.000 1.172 66 A CA -0.736 51.278 52.037 -0.039 0.000 0.821 66 A CB 1.415 20.392 19.000 -0.038 0.000 1.166 66 A HN -0.775 7.119 8.150 -0.092 0.201 0.493 67 S N 1.362 117.039 115.700 -0.038 0.000 2.474 67 S HA -0.032 4.406 4.470 -0.053 0.000 0.276 67 S C 0.114 174.691 174.600 -0.038 0.000 1.227 67 S CA 0.231 58.407 58.200 -0.040 0.000 1.050 67 S CB 0.227 63.411 63.200 -0.027 0.000 0.939 67 S HN 0.038 8.333 8.310 -0.026 0.000 0.490 68 G N 4.409 113.183 108.800 -0.044 0.000 2.498 68 G HA2 0.001 3.943 3.960 -0.031 0.000 0.301 68 G HA3 0.001 3.939 3.960 -0.038 0.000 0.301 68 G C -2.690 172.185 174.900 -0.041 0.000 1.577 68 G CA -0.206 44.871 45.100 -0.038 0.000 0.868 68 G HN -0.134 8.125 8.290 -0.052 0.000 0.599 69 P HA 0.011 4.410 4.420 -0.035 0.000 0.234 69 P C -0.220 177.060 177.300 -0.034 0.000 1.167 69 P CA -0.069 63.012 63.100 -0.033 0.000 0.763 69 P CB 0.545 32.229 31.700 -0.025 0.000 0.835 70 S N 0.656 116.335 115.700 -0.036 0.000 2.931 70 S HA -0.148 4.305 4.470 -0.030 0.000 0.342 70 S C 0.214 174.791 174.600 -0.040 0.000 1.220 70 S CA 0.736 58.914 58.200 -0.036 0.000 1.045 70 S CB 0.662 63.838 63.200 -0.039 0.000 0.758 70 S HN -0.409 7.798 8.310 -0.036 0.081 0.508 71 S N 3.270 118.950 115.700 -0.033 0.000 2.355 71 S HA -0.078 4.371 4.470 -0.035 0.000 0.222 71 S C 0.734 175.311 174.600 -0.037 0.000 1.031 71 S CA 1.712 59.892 58.200 -0.033 0.000 0.993 71 S CB 0.527 63.712 63.200 -0.026 0.000 0.859 71 S HN 0.227 8.520 8.310 -0.028 0.000 0.453 72 G N 0.000 108.779 108.800 -0.035 0.000 5.446 72 G HA2 0.000 nan 3.960 nan 0.000 0.244 72 G HA3 0.000 3.943 3.960 -0.029 0.000 0.244 72 G CA 0.000 45.078 45.100 -0.036 0.000 0.502 72 G HN 0.000 8.272 8.290 -0.031 0.000 0.925