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 1wfp_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTRG GDSAAAPLDP PKSTATRCLS CNKKVGVTGF KCRCGSTFCG DATA SEQUENCE THRYPESHEC QFDFKGVASG PSSG 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 3.959 3.960 -0.001 0.000 0.000 1 G C 0.000 174.899 174.900 -0.001 0.000 0.000 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.000 2 S N -0.116 115.583 115.700 -0.001 0.000 2.564 2 S HA 0.341 4.811 4.470 -0.001 0.000 0.274 2 S C -0.764 173.835 174.600 -0.002 0.000 1.124 2 S CA -0.422 57.777 58.200 -0.001 0.000 0.869 2 S CB 2.300 65.499 63.200 -0.001 0.000 1.105 2 S HN -0.043 8.267 8.310 -0.001 0.000 0.472 3 S N 1.566 117.265 115.700 -0.002 0.000 2.608 3 S HA 0.332 4.800 4.470 -0.002 0.000 0.291 3 S C -0.798 173.800 174.600 -0.002 0.000 1.146 3 S CA -0.026 58.173 58.200 -0.002 0.000 1.043 3 S CB 0.501 63.700 63.200 -0.002 0.000 1.037 3 S HN 0.218 8.527 8.310 -0.002 0.000 0.520 4 G N 2.897 111.695 108.800 -0.003 0.000 2.384 4 G HA2 -0.067 3.892 3.960 -0.003 0.000 0.300 4 G HA3 -0.067 3.892 3.960 -0.003 0.000 0.300 4 G C -2.025 172.873 174.900 -0.003 0.000 1.582 4 G CA 0.090 45.188 45.100 -0.003 0.000 0.875 4 G HN 0.134 8.422 8.290 -0.003 0.000 0.628 5 S N -0.740 114.958 115.700 -0.004 0.000 2.543 5 S HA 0.628 5.095 4.470 -0.004 0.000 0.274 5 S C -1.263 173.334 174.600 -0.005 0.000 1.149 5 S CA -0.436 57.761 58.200 -0.004 0.000 0.866 5 S CB 1.479 64.676 63.200 -0.004 0.000 1.111 5 S HN 0.792 9.100 8.310 -0.004 0.000 0.457 6 S N 2.790 118.487 115.700 -0.006 0.000 2.566 6 S HA 0.797 5.264 4.470 -0.006 0.000 0.273 6 S C -1.387 173.209 174.600 -0.007 0.000 1.157 6 S CA -0.808 57.388 58.200 -0.007 0.000 0.938 6 S CB 2.031 65.227 63.200 -0.007 0.000 1.087 6 S HN 0.394 8.701 8.310 -0.006 0.000 0.474 7 G N 3.385 112.180 108.800 -0.008 0.000 2.702 7 G HA2 0.137 4.091 3.960 -0.009 0.000 0.296 7 G HA3 0.137 4.092 3.960 -0.008 0.000 0.296 7 G C -1.936 172.958 174.900 -0.009 0.000 1.463 7 G CA 0.494 45.588 45.100 -0.009 0.000 0.890 7 G HN 0.146 8.431 8.290 -0.008 0.000 0.534 8 T N -1.210 113.337 114.554 -0.010 0.000 2.887 8 T HA 0.287 4.631 4.350 -0.010 0.000 0.288 8 T C -0.002 174.691 174.700 -0.011 0.000 1.021 8 T CA -0.635 61.458 62.100 -0.011 0.000 1.000 8 T CB 1.094 69.955 68.868 -0.013 0.000 1.034 8 T HN -0.056 8.178 8.240 -0.011 0.000 0.467 9 R N 2.741 123.235 120.500 -0.010 0.000 2.686 9 R HA 0.284 4.617 4.340 -0.011 0.000 0.283 9 R C -0.545 175.749 176.300 -0.010 0.000 0.978 9 R CA -0.075 56.019 56.100 -0.010 0.000 0.897 9 R CB 1.164 31.459 30.300 -0.009 0.000 1.192 9 R HN 0.121 8.385 8.270 -0.010 0.000 0.457 10 G N 0.457 109.250 108.800 -0.011 0.000 2.302 10 G HA2 -0.183 3.771 3.960 -0.010 0.000 0.276 10 G HA3 -0.183 3.770 3.960 -0.011 0.000 0.276 10 G C -0.779 174.114 174.900 -0.012 0.000 1.316 10 G CA -0.710 44.383 45.100 -0.011 0.000 0.988 10 G HN 0.365 8.648 8.290 -0.011 0.000 0.479 11 G N -0.226 108.566 108.800 -0.012 0.000 4.294 11 G HA2 0.286 4.238 3.960 -0.014 0.000 0.301 11 G HA3 0.286 4.238 3.960 -0.012 0.000 0.301 11 G C -1.017 173.874 174.900 -0.015 0.000 1.321 11 G CA -0.248 44.844 45.100 -0.013 0.000 1.190 11 G HN 0.001 8.284 8.290 -0.012 0.000 0.600 12 D N -1.240 119.150 120.400 -0.017 0.000 2.110 12 D HA -0.002 4.627 4.640 -0.019 0.000 0.202 12 D C 0.433 176.720 176.300 -0.022 0.000 0.975 12 D CA 0.114 54.102 54.000 -0.019 0.000 0.839 12 D CB 0.382 41.171 40.800 -0.020 0.000 0.996 12 D HN -0.417 7.876 8.370 -0.016 0.068 0.464 13 S N 0.353 116.040 115.700 -0.022 0.000 2.931 13 S HA -0.283 4.171 4.470 -0.027 0.000 0.342 13 S C 0.098 174.683 174.600 -0.025 0.000 1.220 13 S CA 0.935 59.120 58.200 -0.024 0.000 1.045 13 S CB 0.358 63.544 63.200 -0.023 0.000 0.758 13 S HN -0.162 8.136 8.310 -0.020 0.000 0.508 14 A N 7.737 130.540 122.820 -0.028 0.000 1.984 14 A HA 0.073 4.378 4.320 -0.024 0.000 0.203 14 A C -1.510 176.057 177.584 -0.029 0.000 1.292 14 A CA 0.389 52.410 52.037 -0.027 0.000 0.782 14 A CB 0.873 19.857 19.000 -0.027 0.000 0.924 14 A HN 0.865 8.996 8.150 -0.031 0.000 0.475 15 A N -1.277 121.522 122.820 -0.035 0.000 2.427 15 A HA 0.390 4.688 4.320 -0.036 0.000 0.298 15 A C -2.620 174.934 177.584 -0.050 0.000 1.036 15 A CA 0.293 52.305 52.037 -0.041 0.000 0.701 15 A CB 2.003 20.975 19.000 -0.046 0.000 1.250 15 A HN 0.040 8.168 8.150 -0.037 0.000 0.412 16 A N 0.779 123.570 122.820 -0.048 0.000 2.582 16 A HA 0.354 4.637 4.320 -0.061 0.000 0.297 16 A C -2.722 174.835 177.584 -0.045 0.000 1.059 16 A CA -1.368 50.639 52.037 -0.049 0.000 0.705 16 A CB 1.458 20.434 19.000 -0.039 0.000 1.279 16 A HN -0.048 8.076 8.150 -0.043 0.000 0.404 17 P HA 0.160 4.556 4.420 -0.040 0.000 0.272 17 P C -0.969 176.313 177.300 -0.029 0.000 1.240 17 P CA -0.904 62.172 63.100 -0.041 0.000 0.791 17 P CB 1.236 32.909 31.700 -0.045 0.000 0.978 18 L N 0.841 122.050 121.223 -0.023 0.000 2.742 18 L HA -0.223 4.106 4.340 -0.017 0.000 0.275 18 L C -1.112 175.748 176.870 -0.018 0.000 1.141 18 L CA 1.058 55.887 54.840 -0.018 0.000 0.987 18 L CB -0.541 41.510 42.059 -0.014 0.000 1.319 18 L HN 0.097 8.313 8.230 -0.023 0.000 0.478 19 D N 4.717 125.106 120.400 -0.017 0.000 2.596 19 D HA 0.362 4.994 4.640 -0.015 0.000 0.234 19 D C -2.204 174.088 176.300 -0.014 0.000 1.181 19 D CA -1.848 52.143 54.000 -0.016 0.000 0.856 19 D CB 3.003 43.792 40.800 -0.019 0.000 1.498 19 D HN -0.279 8.080 8.370 -0.018 0.000 0.446 20 P HA 0.238 4.652 4.420 -0.010 0.000 0.273 20 P C -0.695 176.598 177.300 -0.011 0.000 1.250 20 P CA -1.262 61.832 63.100 -0.011 0.000 0.793 20 P CB -0.406 31.288 31.700 -0.009 0.000 1.011 21 P HA -0.097 4.316 4.420 -0.011 0.000 0.239 21 P C 0.013 177.307 177.300 -0.010 0.000 1.184 21 P CA 0.951 64.045 63.100 -0.010 0.000 0.760 21 P CB 0.326 32.020 31.700 -0.009 0.000 0.884 22 K N -0.750 119.644 120.400 -0.010 0.000 2.063 22 K HA -0.185 4.130 4.320 -0.008 0.000 0.208 22 K C -0.028 176.566 176.600 -0.010 0.000 1.048 22 K CA 1.465 57.747 56.287 -0.009 0.000 0.928 22 K CB 0.056 32.551 32.500 -0.009 0.000 0.713 22 K HN 0.092 8.230 8.250 -0.010 0.106 0.442 23 S N -3.322 112.371 115.700 -0.012 0.000 2.565 23 S HA 0.118 4.581 4.470 -0.012 0.000 0.274 23 S C -1.734 172.856 174.600 -0.016 0.000 1.144 23 S CA -0.078 58.115 58.200 -0.013 0.000 0.849 23 S CB 2.098 65.291 63.200 -0.012 0.000 1.103 23 S HN -0.773 7.522 8.310 -0.012 0.007 0.455 24 T N -0.382 114.162 114.554 -0.017 0.000 2.952 24 T HA 0.269 4.606 4.350 -0.022 0.000 0.305 24 T C -1.889 172.797 174.700 -0.022 0.000 1.064 24 T CA -0.513 61.575 62.100 -0.021 0.000 1.008 24 T CB 1.067 69.922 68.868 -0.021 0.000 1.078 24 T HN -0.197 8.033 8.240 -0.016 0.000 0.459 25 A N 3.806 126.610 122.820 -0.027 0.000 2.567 25 A HA 0.215 4.519 4.320 -0.027 0.000 0.289 25 A C -1.627 175.935 177.584 -0.036 0.000 1.177 25 A CA -0.431 51.589 52.037 -0.028 0.000 0.694 25 A CB 2.117 21.102 19.000 -0.025 0.000 1.292 25 A HN -0.230 7.903 8.150 -0.029 0.000 0.425 26 T N 3.064 117.595 114.554 -0.038 0.000 2.815 26 T HA 0.264 4.581 4.350 -0.055 0.000 0.289 26 T C -1.239 173.433 174.700 -0.047 0.000 1.000 26 T CA -0.058 62.013 62.100 -0.048 0.000 0.958 26 T CB 0.623 69.463 68.868 -0.047 0.000 0.944 26 T HN 0.092 8.313 8.240 -0.033 0.000 0.442 27 R N 3.880 124.342 120.500 -0.062 0.000 2.831 27 R HA 0.656 5.211 4.340 -0.034 -0.236 0.266 27 R C -1.699 174.542 176.300 -0.099 0.000 1.051 27 R CA -1.946 54.121 56.100 -0.056 0.000 0.943 27 R CB 3.807 34.081 30.300 -0.044 0.000 1.228 27 R HN 0.079 8.302 8.270 -0.077 0.000 0.467 28 C N -0.382 118.874 119.300 -0.072 0.000 2.758 28 C HA 0.048 4.622 4.460 -0.186 -0.226 0.371 28 C C 1.938 176.764 174.990 -0.273 0.000 1.342 28 C CA 0.526 59.462 59.018 -0.135 0.000 2.257 28 C CB 0.966 28.724 27.740 0.031 0.000 2.621 28 C HN 0.222 8.399 8.230 -0.022 0.039 0.730 29 L N 1.693 122.597 121.223 -0.532 0.000 2.590 29 L HA 0.165 4.303 4.340 -0.337 0.000 0.227 29 L C -0.418 176.311 176.870 -0.235 0.000 1.099 29 L CA 1.889 56.433 54.840 -0.493 0.000 0.872 29 L CB 0.432 41.948 42.059 -0.906 0.000 1.088 29 L HN 0.551 8.337 8.230 -0.740 0.000 0.479 30 S N -0.676 114.925 115.700 -0.165 0.000 2.731 30 S HA 0.021 4.435 4.470 -0.094 0.000 0.244 30 S C -0.062 174.465 174.600 -0.121 0.000 1.084 30 S CA 2.273 60.386 58.200 -0.145 0.000 0.877 30 S CB 1.641 64.665 63.200 -0.293 0.000 0.798 30 S HN -0.290 7.877 8.310 -0.162 0.045 0.496 31 C N -1.811 117.464 119.300 -0.042 0.000 3.038 31 C HA 0.269 4.750 4.460 0.035 0.000 0.279 31 C C -0.696 174.315 174.990 0.034 0.000 1.276 31 C CA -1.932 57.121 59.018 0.058 0.000 1.697 31 C CB 1.696 29.574 27.740 0.230 0.000 2.032 31 C HN -0.541 7.686 8.230 -0.005 0.000 0.636 32 N N -2.216 116.476 118.700 -0.014 0.000 2.701 32 N HA -0.472 4.402 4.740 -0.060 -0.169 0.250 32 N C -1.214 174.295 175.510 -0.000 0.000 1.046 32 N CA 1.350 54.383 53.050 -0.028 0.000 0.733 32 N CB -1.589 36.882 38.487 -0.028 0.000 0.973 32 N HN -0.101 8.188 8.380 -0.047 0.063 0.541 33 K N -1.062 119.355 120.400 0.027 0.000 2.174 33 K HA -0.004 4.334 4.320 0.030 0.000 0.275 33 K C -0.077 176.536 176.600 0.022 0.000 1.015 33 K CA -0.550 55.760 56.287 0.039 0.000 0.933 33 K CB 1.814 34.359 32.500 0.075 0.000 1.025 33 K HN -0.883 7.374 8.250 0.043 0.019 0.463 34 K N 7.249 127.658 120.400 0.015 0.000 2.319 34 K HA -0.212 4.245 4.320 -0.008 -0.142 0.277 34 K C 0.220 176.824 176.600 0.007 0.000 1.111 34 K CA 1.158 57.447 56.287 0.003 0.000 1.093 34 K CB -1.603 30.898 32.500 0.001 0.000 0.910 34 K HN 0.472 8.733 8.250 0.018 0.000 0.452 35 V N 2.339 122.251 119.914 -0.003 0.000 3.565 35 V HA 0.414 4.539 4.120 0.008 0.000 0.260 35 V C 0.926 176.993 176.094 -0.045 0.000 1.231 35 V CA -0.756 61.539 62.300 -0.008 0.000 1.100 35 V CB 1.140 32.969 31.823 0.010 0.000 0.807 35 V HN -0.329 7.853 8.190 -0.014 0.000 0.454 36 G N 1.442 110.218 108.800 -0.041 0.000 2.702 36 G HA2 -0.509 3.426 3.960 -0.043 0.000 0.342 36 G HA3 -0.509 3.425 3.960 -0.044 0.000 0.342 36 G C 0.001 174.860 174.900 -0.068 0.000 1.258 36 G CA 2.010 47.081 45.100 -0.048 0.000 0.990 36 G HN -0.308 7.962 8.290 -0.033 0.000 0.548 37 V N 2.596 122.463 119.914 -0.078 0.000 2.426 37 V HA -0.108 3.958 4.120 -0.089 0.000 0.242 37 V C 0.428 176.422 176.094 -0.165 0.000 1.036 37 V CA 1.780 64.020 62.300 -0.099 0.000 1.044 37 V CB -0.002 31.773 31.823 -0.080 0.000 0.688 37 V HN 0.005 8.154 8.190 -0.068 0.000 0.462 38 T N -3.387 111.059 114.554 -0.180 0.000 2.802 38 T HA -0.248 3.912 4.350 -0.317 0.000 0.269 38 T C 1.216 175.581 174.700 -0.558 0.000 1.062 38 T CA 1.590 63.506 62.100 -0.307 0.000 1.133 38 T CB -0.521 68.228 68.868 -0.197 0.000 0.852 38 T HN -0.496 7.668 8.240 -0.127 0.000 0.485 39 G N 1.101 109.709 108.800 -0.321 0.000 2.765 39 G HA2 -0.252 3.761 3.960 -0.103 0.000 0.230 39 G HA3 -0.252 3.648 3.960 -0.101 0.000 0.230 39 G C -0.849 173.797 174.900 -0.423 0.000 1.238 39 G CA 0.076 45.031 45.100 -0.242 0.000 0.854 39 G HN -0.512 7.537 8.290 -0.194 0.125 0.579 40 F N 2.003 121.983 119.950 0.050 0.000 2.325 40 F HA 0.128 4.664 4.527 0.015 0.000 0.369 40 F C -0.157 175.703 175.800 0.099 0.000 1.095 40 F CA -1.094 56.929 58.000 0.039 0.000 1.082 40 F CB 0.499 39.487 39.000 -0.019 0.000 1.289 40 F HN 0.560 8.978 8.300 0.378 0.109 0.462 41 K N 4.880 125.389 120.400 0.181 0.000 2.469 41 K HA -0.106 4.482 4.320 0.187 -0.156 0.274 41 K C -0.533 176.189 176.600 0.204 0.000 0.983 41 K CA 0.993 57.382 56.287 0.169 0.000 0.974 41 K CB 0.395 32.946 32.500 0.085 0.000 0.913 41 K HN 0.220 8.527 8.250 0.095 0.000 0.493 42 C N 3.252 122.695 119.300 0.239 0.000 2.771 42 C HA 0.309 4.881 4.460 0.186 0.000 0.333 42 C C 1.179 176.292 174.990 0.205 0.000 1.267 42 C CA -1.864 57.296 59.018 0.236 0.000 1.721 42 C CB 2.292 30.209 27.740 0.297 0.000 2.222 42 C HN -0.120 8.260 8.230 0.249 0.000 0.485 43 R N 1.314 121.969 120.500 0.258 0.000 2.159 43 R HA -0.304 4.095 4.340 0.099 0.000 0.237 43 R C 0.496 176.815 176.300 0.030 0.000 1.131 43 R CA 2.834 59.067 56.100 0.221 0.000 0.982 43 R CB -0.487 30.152 30.300 0.565 0.000 0.868 43 R HN 0.757 9.213 8.270 0.310 0.000 0.453 44 C N -7.449 111.978 119.300 0.211 0.000 2.539 44 C HA 0.318 4.804 4.460 0.043 0.000 0.268 44 C C 1.110 176.133 174.990 0.055 0.000 1.395 44 C CA -0.883 58.225 59.018 0.150 0.000 1.757 44 C CB -0.924 27.001 27.740 0.308 0.000 1.851 44 C HN 0.074 8.467 8.230 0.336 0.038 0.545 45 G N 1.246 110.089 108.800 0.071 0.000 2.358 45 G HA2 -0.388 3.583 3.960 0.018 0.000 0.224 45 G HA3 -0.388 3.569 3.960 -0.006 0.000 0.224 45 G C -0.352 174.589 174.900 0.068 0.000 1.073 45 G CA 0.850 45.971 45.100 0.035 0.000 0.635 45 G HN 0.330 8.485 8.290 0.118 0.206 0.509 46 S N 3.180 118.939 115.700 0.098 0.000 2.589 46 S HA -0.158 4.266 4.470 -0.077 0.000 0.256 46 S C -0.798 173.800 174.600 -0.003 0.000 1.383 46 S CA 1.480 59.667 58.200 -0.022 0.000 0.983 46 S CB 0.775 63.890 63.200 -0.141 0.000 0.908 46 S HN -0.213 8.087 8.310 0.139 0.093 0.572 47 T N 1.607 116.013 114.554 -0.247 0.000 2.812 47 T HA 0.268 4.706 4.350 0.147 0.000 0.282 47 T C -0.870 173.641 174.700 -0.315 0.000 0.990 47 T CA -0.123 61.917 62.100 -0.100 0.000 0.960 47 T CB 1.418 70.245 68.868 -0.068 0.000 0.948 47 T HN 0.223 8.233 8.240 -0.382 0.000 0.438 48 F N 3.893 123.862 119.950 0.032 0.000 2.639 48 F HA 0.473 5.027 4.527 0.044 0.000 0.339 48 F C -0.404 175.527 175.800 0.217 0.000 1.071 48 F CA -1.847 56.195 58.000 0.069 0.000 0.994 48 F CB 3.867 42.862 39.000 -0.009 0.000 1.341 48 F HN -0.196 8.433 8.300 0.548 0.000 0.498 49 C N -2.703 116.850 119.300 0.423 0.000 2.478 49 C HA 0.386 5.115 4.460 0.449 0.000 0.379 49 C C 1.106 176.278 174.990 0.303 0.000 1.470 49 C CA -2.709 56.544 59.018 0.391 0.000 2.066 49 C CB 2.365 30.249 27.740 0.239 0.000 2.001 49 C HN -0.066 8.428 8.230 0.439 0.000 0.550 50 G N -1.776 107.208 108.800 0.306 0.000 2.708 50 G HA2 -0.211 3.062 3.960 -1.144 0.000 0.210 50 G HA3 -0.211 3.781 3.960 0.055 0.000 0.210 50 G C 0.063 174.852 174.900 -0.184 0.000 1.141 50 G CA 1.821 46.809 45.100 -0.187 0.000 0.788 50 G HN 0.568 9.109 8.290 0.418 0.000 0.531 51 T N 0.336 114.831 114.554 -0.099 0.000 3.034 51 T HA 0.059 4.368 4.350 -0.067 0.000 0.248 51 T C 0.034 174.611 174.700 -0.205 0.000 1.040 51 T CA 1.456 63.450 62.100 -0.178 0.000 1.107 51 T CB 1.444 70.111 68.868 -0.334 0.000 0.932 51 T HN -0.756 7.369 8.240 -0.020 0.102 0.474 52 H N -0.307 118.848 119.070 0.142 0.000 2.475 52 H HA 0.296 4.985 4.556 0.222 0.000 0.276 52 H C -0.075 175.285 175.328 0.052 0.000 1.126 52 H CA -0.643 55.520 56.048 0.192 0.000 1.023 52 H CB 0.603 30.542 29.762 0.296 0.000 1.669 52 H HN -0.713 7.506 8.280 0.047 0.089 0.573 53 R N -0.592 119.846 120.500 -0.103 0.000 2.092 53 R HA -0.231 4.053 4.340 -0.094 0.000 0.231 53 R C -1.040 175.045 176.300 -0.358 0.000 1.119 53 R CA 1.829 57.715 56.100 -0.357 0.000 0.970 53 R CB -0.002 29.716 30.300 -0.970 0.000 0.864 53 R HN -0.733 7.347 8.270 -0.196 0.073 0.440 54 Y N -2.600 117.654 120.300 -0.077 0.000 2.379 54 Y HA 0.099 4.608 4.550 -0.068 0.000 0.337 54 Y C -0.282 175.596 175.900 -0.036 0.000 1.238 54 Y CA -3.270 54.795 58.100 -0.057 0.000 1.405 54 Y CB -0.926 37.490 38.460 -0.073 0.000 1.310 54 Y HN -0.573 7.577 8.280 -0.191 0.015 0.569 55 P HA -0.147 3.641 4.420 -1.054 0.000 0.215 55 P C 1.078 178.242 177.300 -0.226 0.000 1.157 55 P CA 2.105 65.014 63.100 -0.318 0.000 0.859 55 P CB 0.493 32.177 31.700 -0.027 0.000 0.786 56 E N -1.369 118.801 120.200 -0.049 0.000 2.171 56 E HA -0.292 4.045 4.350 -0.022 0.000 0.197 56 E C 0.782 177.382 176.600 0.000 0.000 0.997 56 E CA 2.402 58.786 56.400 -0.026 0.000 0.810 56 E CB -1.154 28.527 29.700 -0.032 0.000 0.738 56 E HN 0.270 8.621 8.360 -0.015 0.000 0.467 57 S N -2.390 113.347 115.700 0.060 0.000 2.436 57 S HA -0.109 4.433 4.470 0.120 0.000 0.228 57 S C -0.868 173.851 174.600 0.199 0.000 1.014 57 S CA 1.437 59.733 58.200 0.160 0.000 0.950 57 S CB 0.626 63.995 63.200 0.283 0.000 0.784 57 S HN -0.236 8.095 8.310 0.085 0.030 0.504 58 H N -0.011 119.103 119.070 0.072 0.000 2.727 58 H HA 0.203 4.808 4.556 0.081 0.000 0.330 58 H C -1.807 173.556 175.328 0.059 0.000 0.986 58 H CA -2.083 54.004 56.048 0.065 0.000 1.251 58 H CB 1.417 31.218 29.762 0.064 0.000 1.493 58 H HN -0.317 7.772 8.280 -0.071 0.148 0.515 59 E N 3.576 123.794 120.200 0.030 0.000 2.558 59 E HA -0.349 3.961 4.350 -0.067 0.000 0.235 59 E C -0.763 175.830 176.600 -0.011 0.000 1.217 59 E CA 0.396 56.785 56.400 -0.019 0.000 0.955 59 E CB -1.304 28.412 29.700 0.027 0.000 1.027 59 E HN 0.255 8.674 8.360 0.099 0.000 0.491 60 C N 6.163 125.352 119.300 -0.186 0.000 2.662 60 C HA -0.183 4.366 4.460 0.150 0.000 0.402 60 C C 1.264 176.165 174.990 -0.148 0.000 1.397 60 C CA 0.911 59.857 59.018 -0.121 0.000 1.575 60 C CB -0.525 27.079 27.740 -0.228 0.000 2.406 60 C HN 0.160 8.241 8.230 -0.248 0.000 0.609 61 Q N 6.515 126.337 119.800 0.036 0.000 2.050 61 Q HA -0.211 4.109 4.340 -0.032 0.000 0.202 61 Q C 0.335 176.308 176.000 -0.045 0.000 0.980 61 Q CA 1.074 56.882 55.803 0.008 0.000 0.840 61 Q CB 0.161 28.951 28.738 0.088 0.000 0.898 61 Q HN 0.404 8.783 8.270 0.182 0.000 0.424 62 F N 1.416 121.281 119.950 -0.142 0.000 2.571 62 F HA -0.153 4.318 4.527 -0.093 0.000 0.390 62 F C -0.915 174.678 175.800 -0.345 0.000 1.043 62 F CA -0.381 57.525 58.000 -0.157 0.000 1.164 62 F CB 0.319 39.287 39.000 -0.054 0.000 1.049 62 F HN -0.435 7.987 8.300 0.203 0.000 0.552 63 D N 7.781 127.717 120.400 -0.774 0.000 2.451 63 D HA -0.183 4.082 4.640 -0.626 0.000 0.254 63 D C -0.177 175.523 176.300 -1.000 0.000 1.204 63 D CA 0.867 54.418 54.000 -0.748 0.000 0.896 63 D CB 0.318 40.873 40.800 -0.409 0.000 1.136 63 D HN 0.027 8.138 8.370 -0.432 0.000 0.499 64 F N 4.529 124.178 119.950 -0.501 0.000 2.578 64 F HA -0.160 4.108 4.527 -0.430 0.000 0.381 64 F C 0.695 176.341 175.800 -0.256 0.000 1.069 64 F CA -0.858 56.929 58.000 -0.355 0.000 1.231 64 F CB -0.091 38.815 39.000 -0.157 0.000 1.086 64 F HN -0.010 7.856 8.300 -0.725 0.000 0.564 65 K N 2.223 122.637 120.400 0.023 0.000 2.938 65 K HA -0.461 3.891 4.320 0.053 0.000 0.250 65 K C 0.575 177.159 176.600 -0.028 0.000 0.939 65 K CA 0.780 57.081 56.287 0.023 0.000 0.694 65 K CB -1.797 30.730 32.500 0.044 0.000 1.267 65 K HN 0.651 8.953 8.250 0.086 0.000 0.483 66 G N -2.557 106.173 108.800 -0.115 0.000 3.548 66 G HA2 -0.448 3.429 3.960 -0.138 0.000 0.224 66 G HA3 -0.448 3.482 3.960 -0.051 0.000 0.224 66 G C -0.364 174.486 174.900 -0.084 0.000 1.351 66 G CA 0.435 45.475 45.100 -0.100 0.000 0.905 66 G HN -0.395 7.720 8.290 -0.233 0.035 0.561 67 V N 3.378 123.267 119.914 -0.040 0.000 2.843 67 V HA -0.227 3.877 4.120 -0.027 0.000 0.305 67 V C -1.232 174.844 176.094 -0.031 0.000 1.120 67 V CA 0.395 62.680 62.300 -0.025 0.000 1.254 67 V CB 0.669 32.490 31.823 -0.003 0.000 0.901 67 V HN -0.303 7.795 8.190 -0.024 0.077 0.503 68 A N 6.558 129.358 122.820 -0.033 0.000 2.449 68 A HA 0.366 4.668 4.320 -0.030 0.000 0.302 68 A C -1.088 176.485 177.584 -0.019 0.000 1.048 68 A CA -0.204 51.809 52.037 -0.039 0.000 0.708 68 A CB 1.897 20.853 19.000 -0.074 0.000 1.274 68 A HN 0.200 8.333 8.150 -0.029 0.000 0.410 69 S N 1.853 117.548 115.700 -0.008 0.000 3.056 69 S HA 0.063 4.528 4.470 -0.008 0.000 0.255 69 S C 0.315 174.911 174.600 -0.008 0.000 1.079 69 S CA 0.199 58.396 58.200 -0.004 0.000 0.810 69 S CB 1.210 64.413 63.200 0.006 0.000 0.810 69 S HN 0.447 8.756 8.310 -0.002 0.000 0.477 70 G N 3.347 112.143 108.800 -0.006 0.000 2.828 70 G HA2 -0.114 3.838 3.960 -0.015 0.000 0.262 70 G HA3 -0.114 3.837 3.960 -0.015 0.000 0.262 70 G C -2.734 172.164 174.900 -0.002 0.000 1.033 70 G CA -0.720 44.373 45.100 -0.010 0.000 1.248 70 G HN -0.200 8.091 8.290 0.002 0.000 0.551 71 P HA 0.086 4.507 4.420 0.002 0.000 0.269 71 P C -0.714 176.586 177.300 0.001 0.000 1.252 71 P CA -0.226 62.876 63.100 0.003 0.000 0.780 71 P CB 0.486 32.191 31.700 0.008 0.000 0.829 72 S N 3.474 119.174 115.700 -0.000 0.000 2.562 72 S HA 0.104 4.575 4.470 0.002 0.000 0.275 72 S C -0.175 174.425 174.600 0.001 0.000 1.281 72 S CA -0.258 57.943 58.200 0.000 0.000 1.045 72 S CB 0.889 64.088 63.200 -0.001 0.000 0.962 72 S HN 0.149 8.458 8.310 -0.001 0.000 0.503 73 S N 4.409 120.111 115.700 0.003 0.000 2.416 73 S HA 0.053 4.524 4.470 0.001 0.000 0.302 73 S C 0.742 175.343 174.600 0.002 0.000 1.120 73 S CA 0.001 58.203 58.200 0.004 0.000 1.067 73 S CB 0.169 63.374 63.200 0.009 0.000 1.057 73 S HN 0.310 8.623 8.310 0.005 0.000 0.518 74 G N 0.000 108.800 108.800 -0.000 0.000 0.000 74 G HA2 0.000 nan 3.960 nan 0.000 0.000 74 G HA3 0.000 3.958 3.960 -0.003 0.000 0.000 74 G CA 0.000 45.099 45.100 -0.001 0.000 0.000 74 G HN 0.000 8.289 8.290 -0.002 0.000 0.000