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 1ug0_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEED YEQWLEIKVS PPEGAETRRV IEKLARFVAE GGPELEKVAM DATA SEQUENCE EDYKDNPAFT FLHDKNSREF LYYRRKVAEI RKSGPSSG 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 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.102 45.100 0.004 0.000 0.502 2 S N 3.669 119.372 115.700 0.006 0.000 2.514 2 S HA 0.360 4.835 4.470 0.008 0.000 0.179 2 S C -1.034 173.571 174.600 0.007 0.000 1.409 2 S CA -0.390 57.814 58.200 0.007 0.000 1.138 2 S CB -0.553 62.652 63.200 0.008 0.000 1.217 2 S HN 0.146 8.459 8.310 0.005 0.000 0.493 3 S N 1.848 117.552 115.700 0.007 0.000 2.616 3 S HA 0.092 4.567 4.470 0.008 0.000 0.276 3 S C -0.543 174.061 174.600 0.006 0.000 1.159 3 S CA 0.171 58.375 58.200 0.006 0.000 1.000 3 S CB 1.241 64.443 63.200 0.003 0.000 1.117 3 S HN -0.110 8.204 8.310 0.006 0.000 0.464 4 G N 2.846 111.651 108.800 0.009 0.000 2.662 4 G HA2 0.197 4.162 3.960 0.008 0.000 0.302 4 G HA3 0.197 4.164 3.960 0.012 0.000 0.302 4 G C -0.889 174.018 174.900 0.012 0.000 1.389 4 G CA 0.364 45.470 45.100 0.010 0.000 0.998 4 G HN -0.038 8.258 8.290 0.010 0.000 0.502 5 S N 1.978 117.684 115.700 0.011 0.000 2.733 5 S HA 0.155 4.635 4.470 0.016 0.000 0.307 5 S C -0.350 174.261 174.600 0.018 0.000 1.127 5 S CA -0.603 57.604 58.200 0.012 0.000 1.097 5 S CB 0.487 63.689 63.200 0.004 0.000 1.003 5 S HN 0.049 8.364 8.310 0.009 0.000 0.477 6 S N 6.439 122.155 115.700 0.026 0.000 2.478 6 S HA 0.326 4.810 4.470 0.023 0.000 0.312 6 S C 0.037 174.661 174.600 0.040 0.000 1.094 6 S CA -0.470 57.747 58.200 0.029 0.000 1.081 6 S CB 1.300 64.516 63.200 0.026 0.000 1.007 6 S HN 0.125 8.453 8.310 0.031 0.000 0.475 7 G N 3.819 112.643 108.800 0.039 0.000 2.555 7 G HA2 -0.107 3.879 3.960 0.044 0.000 0.686 7 G HA3 -0.107 3.965 3.960 0.061 -0.076 0.686 7 G C -2.308 172.628 174.900 0.060 0.000 1.275 7 G CA -0.636 44.495 45.100 0.051 0.000 0.871 7 G HN -0.157 8.152 8.290 0.031 0.000 0.603 8 E N -0.508 119.741 120.200 0.081 0.000 3.706 8 E HA -0.062 4.349 4.350 0.101 0.000 0.266 8 E C 0.945 177.676 176.600 0.219 0.000 1.251 8 E CA 0.087 56.557 56.400 0.118 0.000 1.870 8 E CB 0.415 30.168 29.700 0.089 0.000 1.842 8 E HN 0.031 8.390 8.360 0.076 0.046 0.862 9 E N 0.323 120.621 120.200 0.163 0.000 2.273 9 E HA -0.345 4.192 4.350 0.312 0.000 0.198 9 E C 1.216 177.727 176.600 -0.149 0.000 1.002 9 E CA 3.121 59.568 56.400 0.077 0.000 0.828 9 E CB -0.359 29.341 29.700 0.001 0.000 0.747 9 E HN 0.428 8.853 8.360 0.108 0.000 0.491 10 D N -1.348 119.058 120.400 0.010 0.000 2.280 10 D HA -0.300 4.334 4.640 -0.010 0.000 0.206 10 D C 2.021 178.382 176.300 0.101 0.000 0.988 10 D CA 2.541 56.572 54.000 0.052 0.000 0.886 10 D CB -1.356 39.535 40.800 0.152 0.000 0.914 10 D HN 0.373 8.744 8.370 0.065 0.038 0.473 11 Y N 0.020 120.372 120.300 0.085 0.000 2.228 11 Y HA -0.460 4.050 4.550 -0.065 0.000 0.285 11 Y C 1.317 177.260 175.900 0.072 0.000 1.178 11 Y CA 2.227 60.335 58.100 0.014 0.000 1.202 11 Y CB -1.026 37.405 38.460 -0.048 0.000 0.974 11 Y HN 0.163 8.431 8.280 0.243 0.158 0.527 12 E N -2.130 117.546 120.200 -0.874 0.000 2.318 12 E HA -0.242 3.963 4.350 -0.241 0.000 0.193 12 E C 1.149 177.646 176.600 -0.172 0.000 0.998 12 E CA 0.769 56.821 56.400 -0.580 0.000 0.859 12 E CB -0.091 29.086 29.700 -0.872 0.000 0.812 12 E HN 0.376 7.847 8.360 -1.254 0.136 0.492 13 Q N 0.072 119.811 119.800 -0.102 0.000 2.439 13 Q HA -0.231 4.054 4.340 -0.092 0.000 0.211 13 Q C 1.034 177.021 176.000 -0.022 0.000 0.978 13 Q CA 2.053 57.826 55.803 -0.050 0.000 0.897 13 Q CB -0.920 27.789 28.738 -0.048 0.000 0.956 13 Q HN 0.063 8.073 8.270 -0.133 0.180 0.483 14 W N -3.510 117.731 121.300 -0.098 0.000 2.525 14 W HA 0.012 4.640 4.660 -0.053 0.000 0.288 14 W C 1.513 177.994 176.519 -0.064 0.000 1.200 14 W CA 2.785 60.091 57.345 -0.065 0.000 1.349 14 W CB 0.179 29.606 29.460 -0.054 0.000 1.102 14 W HN -0.594 7.727 8.180 0.339 0.063 0.558 15 L N -0.468 120.842 121.223 0.145 0.000 2.270 15 L HA -0.420 3.946 4.340 0.043 0.000 0.217 15 L C 1.825 178.714 176.870 0.033 0.000 1.107 15 L CA 3.122 57.996 54.840 0.056 0.000 0.772 15 L CB -0.899 41.176 42.059 0.026 0.000 0.902 15 L HN -0.079 8.160 8.230 0.149 0.081 0.439 16 E N -1.992 118.212 120.200 0.006 0.000 2.153 16 E HA -0.253 4.091 4.350 -0.010 0.000 0.194 16 E C 0.954 177.545 176.600 -0.015 0.000 0.988 16 E CA 2.500 58.889 56.400 -0.019 0.000 0.811 16 E CB 0.303 29.970 29.700 -0.055 0.000 0.746 16 E HN -0.584 7.740 8.360 0.002 0.037 0.466 17 I N 0.534 121.094 120.570 -0.016 0.000 2.412 17 I HA 0.033 4.196 4.170 -0.010 0.000 0.279 17 I C -1.531 174.622 176.117 0.059 0.000 1.063 17 I CA -1.010 60.283 61.300 -0.013 0.000 1.193 17 I CB -0.883 37.061 38.000 -0.093 0.000 1.370 17 I HN 0.214 8.267 8.210 -0.013 0.149 0.479 18 K N 5.054 125.508 120.400 0.089 0.000 2.117 18 K HA 0.106 4.549 4.320 0.205 0.000 0.240 18 K C -0.418 176.278 176.600 0.160 0.000 1.031 18 K CA -1.453 54.942 56.287 0.180 0.000 0.909 18 K CB 0.536 33.178 32.500 0.236 0.000 1.097 18 K HN -0.034 8.257 8.250 0.068 0.000 0.492 19 V N -1.826 118.229 119.914 0.235 0.000 2.904 19 V HA 0.313 4.501 4.120 0.114 0.000 0.305 19 V C -0.500 175.620 176.094 0.043 0.000 1.067 19 V CA -2.800 59.584 62.300 0.140 0.000 1.044 19 V CB 1.604 33.536 31.823 0.182 0.000 1.050 19 V HN -0.157 8.299 8.190 0.442 0.000 0.475 20 S N 2.250 117.965 115.700 0.025 0.000 2.578 20 S HA 0.481 4.936 4.470 -0.025 0.000 0.301 20 S C -1.769 172.820 174.600 -0.019 0.000 1.091 20 S CA -2.792 55.404 58.200 -0.007 0.000 1.032 20 S CB 0.204 63.406 63.200 0.004 0.000 1.064 20 S HN -0.153 8.182 8.310 0.043 0.000 0.508 21 P HA 0.305 4.708 4.420 -0.030 0.000 0.275 21 P C -0.723 176.530 177.300 -0.078 0.000 1.266 21 P CA -1.383 61.690 63.100 -0.045 0.000 0.793 21 P CB -0.793 30.882 31.700 -0.041 0.000 1.074 22 P HA 0.101 4.464 4.420 -0.096 0.000 0.245 22 P C 0.730 177.962 177.300 -0.112 0.000 1.212 22 P CA 1.077 64.129 63.100 -0.080 0.000 0.774 22 P CB 0.239 31.915 31.700 -0.041 0.000 0.999 23 E N -0.324 119.810 120.200 -0.111 0.000 2.427 23 E HA -0.084 4.210 4.350 -0.092 0.000 0.196 23 E C 1.855 178.352 176.600 -0.172 0.000 1.028 23 E CA 1.732 58.065 56.400 -0.112 0.000 0.864 23 E CB -0.871 28.781 29.700 -0.080 0.000 0.813 23 E HN 0.497 8.705 8.360 -0.096 0.095 0.514 24 G N -0.683 107.960 108.800 -0.261 0.000 2.479 24 G HA2 -0.280 3.494 3.960 -0.309 0.000 0.220 24 G HA3 -0.280 3.335 3.960 -0.574 0.000 0.220 24 G C 0.341 174.967 174.900 -0.458 0.000 1.115 24 G CA 1.529 46.383 45.100 -0.411 0.000 0.757 24 G HN -0.287 7.814 8.290 -0.246 0.042 0.560 25 A N 0.932 123.546 122.820 -0.344 0.000 2.076 25 A HA -0.361 3.837 4.320 -0.204 0.000 0.220 25 A C 1.036 178.550 177.584 -0.116 0.000 1.160 25 A CA 2.255 54.175 52.037 -0.194 0.000 0.653 25 A CB -0.680 18.264 19.000 -0.092 0.000 0.801 25 A HN -0.618 7.320 8.150 -0.282 0.043 0.455 26 E N -3.525 116.599 120.200 -0.127 0.000 2.106 26 E HA -0.226 4.091 4.350 -0.055 0.000 0.192 26 E C 1.969 178.520 176.600 -0.082 0.000 0.984 26 E CA 2.332 58.683 56.400 -0.082 0.000 0.806 26 E CB 0.110 29.765 29.700 -0.075 0.000 0.750 26 E HN 0.080 8.188 8.360 -0.154 0.160 0.458 27 T N -0.081 114.394 114.554 -0.131 0.000 3.057 27 T HA 0.061 4.356 4.350 -0.093 0.000 0.254 27 T C 1.004 175.647 174.700 -0.094 0.000 1.094 27 T CA 1.722 63.742 62.100 -0.134 0.000 1.088 27 T CB 0.473 69.218 68.868 -0.205 0.000 0.934 27 T HN -0.218 7.796 8.240 -0.185 0.115 0.497 28 R N 2.352 122.816 120.500 -0.060 0.000 2.113 28 R HA -0.497 4.025 4.340 0.303 0.000 0.244 28 R C 1.547 177.908 176.300 0.101 0.000 1.142 28 R CA 3.784 59.974 56.100 0.150 0.000 0.953 28 R CB -0.741 29.703 30.300 0.239 0.000 0.860 28 R HN 0.434 8.468 8.270 -0.134 0.156 0.438 29 R N -3.038 117.491 120.500 0.049 0.000 2.139 29 R HA -0.233 4.141 4.340 0.057 0.000 0.243 29 R C 1.931 178.259 176.300 0.047 0.000 1.145 29 R CA 2.927 59.054 56.100 0.045 0.000 0.976 29 R CB -0.312 30.004 30.300 0.026 0.000 0.866 29 R HN -0.216 8.072 8.270 0.023 -0.004 0.449 30 V N -1.780 118.149 119.914 0.024 0.000 2.575 30 V HA -0.119 4.050 4.120 0.082 0.000 0.242 30 V C 1.410 177.527 176.094 0.038 0.000 1.045 30 V CA 1.578 63.903 62.300 0.042 0.000 1.065 30 V CB 0.301 32.132 31.823 0.014 0.000 0.717 30 V HN -0.019 7.998 8.190 -0.006 0.169 0.467 31 I N 1.272 121.816 120.570 -0.044 0.000 2.099 31 I HA -0.659 3.402 4.170 -0.182 0.000 0.239 31 I C 1.817 178.014 176.117 0.132 0.000 1.066 31 I CA 4.897 66.176 61.300 -0.035 0.000 1.324 31 I CB -0.480 37.525 38.000 0.008 0.000 1.037 31 I HN 0.575 8.555 8.210 -0.056 0.197 0.401 32 E N -1.679 118.591 120.200 0.116 0.000 2.187 32 E HA -0.527 3.872 4.350 0.082 0.000 0.199 32 E C 2.373 179.063 176.600 0.150 0.000 1.004 32 E CA 3.452 59.915 56.400 0.105 0.000 0.813 32 E CB -0.453 29.291 29.700 0.074 0.000 0.736 32 E HN 0.426 8.739 8.360 0.116 0.116 0.468 33 K N -1.161 119.336 120.400 0.162 0.000 2.026 33 K HA -0.236 4.172 4.320 0.147 0.000 0.208 33 K C 2.290 179.071 176.600 0.301 0.000 1.048 33 K CA 2.395 58.792 56.287 0.183 0.000 0.929 33 K CB -0.692 31.895 32.500 0.145 0.000 0.713 33 K HN -0.828 7.359 8.250 0.139 0.146 0.439 34 L N -0.596 120.866 121.223 0.397 0.000 1.955 34 L HA -0.343 4.374 4.340 0.630 0.000 0.213 34 L C 1.658 178.846 176.870 0.530 0.000 1.072 34 L CA 3.131 58.298 54.840 0.545 0.000 0.755 34 L CB -0.646 41.748 42.059 0.558 0.000 0.888 34 L HN -0.343 8.016 8.230 0.355 0.085 0.432 35 A N -1.736 121.393 122.820 0.516 0.000 1.869 35 A HA -0.478 4.116 4.320 0.455 0.000 0.218 35 A C 2.154 179.871 177.584 0.222 0.000 1.203 35 A CA 3.212 55.456 52.037 0.344 0.000 0.638 35 A CB -1.043 18.022 19.000 0.108 0.000 0.831 35 A HN -0.369 8.092 8.150 0.517 0.000 0.450 36 R N -3.535 117.086 120.500 0.201 0.000 2.211 36 R HA -0.275 4.124 4.340 0.099 0.000 0.240 36 R C 1.551 178.002 176.300 0.252 0.000 1.144 36 R CA 2.526 58.726 56.100 0.167 0.000 0.992 36 R CB 0.038 30.425 30.300 0.146 0.000 0.869 36 R HN 0.068 8.341 8.270 0.200 0.116 0.462 37 F N -2.182 117.846 119.950 0.131 0.000 2.619 37 F HA 0.021 4.599 4.527 0.085 0.000 0.293 37 F C 0.075 175.944 175.800 0.116 0.000 1.119 37 F CA 0.563 58.635 58.000 0.120 0.000 1.445 37 F CB 1.143 40.239 39.000 0.159 0.000 1.119 37 F HN -0.135 8.239 8.300 0.455 0.199 0.573 38 V N 1.684 121.700 119.914 0.170 0.000 2.465 38 V HA -0.262 3.901 4.120 -0.059 -0.078 0.230 38 V C 1.391 177.492 176.094 0.011 0.000 1.084 38 V CA 2.693 65.038 62.300 0.076 0.000 1.092 38 V CB 0.569 32.557 31.823 0.276 0.000 0.730 38 V HN 0.360 8.490 8.190 0.294 0.237 0.491 39 A N -0.940 121.896 122.820 0.026 0.000 2.054 39 A HA -0.412 3.874 4.320 -0.056 0.000 0.223 39 A C 1.756 179.316 177.584 -0.041 0.000 1.169 39 A CA 3.034 55.048 52.037 -0.038 0.000 0.655 39 A CB -1.063 17.894 19.000 -0.073 0.000 0.812 39 A HN -0.208 7.982 8.150 0.067 0.000 0.462 40 E N -1.773 118.417 120.200 -0.017 0.000 2.006 40 E HA -0.271 4.065 4.350 -0.023 0.000 0.192 40 E C 1.933 178.498 176.600 -0.058 0.000 0.993 40 E CA 2.168 58.555 56.400 -0.022 0.000 0.808 40 E CB -0.259 29.457 29.700 0.026 0.000 0.764 40 E HN -0.623 7.715 8.360 0.018 0.033 0.449 41 G N -3.220 105.515 108.800 -0.109 0.000 2.439 41 G HA2 0.018 3.919 3.960 -0.099 0.000 0.212 41 G HA3 0.018 3.855 3.960 -0.205 0.000 0.212 41 G C -0.620 174.219 174.900 -0.102 0.000 1.199 41 G CA -0.037 44.984 45.100 -0.133 0.000 0.807 41 G HN -0.253 7.949 8.290 -0.146 0.000 0.537 42 G N -0.947 107.791 108.800 -0.103 0.000 2.347 42 G HA2 -0.097 3.832 3.960 -0.051 0.000 0.224 42 G HA3 -0.097 3.826 3.960 -0.062 0.000 0.224 42 G C -2.568 172.304 174.900 -0.047 0.000 1.318 42 G CA 0.256 45.317 45.100 -0.064 0.000 1.016 42 G HN -0.473 7.673 8.290 -0.129 0.067 0.469 43 P HA -0.054 4.381 4.420 0.024 0.000 0.220 43 P C 0.907 178.190 177.300 -0.027 0.000 1.152 43 P CA 1.432 64.529 63.100 -0.004 0.000 0.812 43 P CB 0.518 32.220 31.700 0.003 0.000 0.792 44 E N -2.651 117.516 120.200 -0.056 0.000 2.130 44 E HA -0.325 3.995 4.350 -0.051 0.000 0.196 44 E C 1.968 178.505 176.600 -0.105 0.000 0.998 44 E CA 3.236 59.592 56.400 -0.072 0.000 0.806 44 E CB -0.957 28.695 29.700 -0.080 0.000 0.738 44 E HN 0.274 8.599 8.360 -0.058 0.000 0.459 45 L N -1.863 119.263 121.223 -0.162 0.000 2.023 45 L HA -0.229 3.936 4.340 -0.291 0.000 0.205 45 L C 1.745 178.571 176.870 -0.074 0.000 1.073 45 L CA 3.241 57.927 54.840 -0.256 0.000 0.745 45 L CB -0.845 40.892 42.059 -0.536 0.000 0.900 45 L HN -0.812 7.314 8.230 -0.157 0.009 0.435 46 E N -0.894 119.305 120.200 -0.000 0.000 2.273 46 E HA -0.411 4.006 4.350 0.112 0.000 0.198 46 E C 2.643 179.250 176.600 0.011 0.000 1.002 46 E CA 3.341 59.781 56.400 0.067 0.000 0.828 46 E CB -0.452 29.326 29.700 0.129 0.000 0.747 46 E HN -0.475 7.882 8.360 -0.005 0.000 0.491 47 K N -3.538 116.850 120.400 -0.019 0.000 2.137 47 K HA -0.066 4.235 4.320 -0.032 0.000 0.202 47 K C 1.903 178.463 176.600 -0.068 0.000 1.052 47 K CA 2.173 58.438 56.287 -0.037 0.000 0.961 47 K CB 0.018 32.500 32.500 -0.030 0.000 0.741 47 K HN -0.317 7.757 8.250 -0.030 0.158 0.452 48 V N 0.157 120.028 119.914 -0.072 0.000 2.453 48 V HA -0.311 3.754 4.120 -0.092 0.000 0.247 48 V C 1.520 177.506 176.094 -0.179 0.000 1.048 48 V CA 3.187 65.433 62.300 -0.089 0.000 1.049 48 V CB -0.193 31.602 31.823 -0.047 0.000 0.672 48 V HN -0.613 7.431 8.190 -0.068 0.105 0.457 49 A N 0.173 122.905 122.820 -0.147 0.000 1.908 49 A HA -0.353 3.528 4.320 -0.732 0.000 0.218 49 A C 1.570 178.837 177.584 -0.528 0.000 1.181 49 A CA 3.490 55.301 52.037 -0.376 0.000 0.627 49 A CB -0.905 18.155 19.000 0.100 0.000 0.818 49 A HN 0.996 8.999 8.150 -0.041 0.123 0.445 50 M N -3.646 115.802 119.600 -0.252 0.000 2.346 50 M HA -0.459 3.838 4.480 -0.304 0.000 0.263 50 M C 1.346 177.529 176.300 -0.196 0.000 1.064 50 M CA 3.965 59.121 55.300 -0.241 0.000 1.083 50 M CB 0.011 32.511 32.600 -0.166 0.000 1.399 50 M HN -0.445 7.750 8.290 -0.159 -0.001 0.435 51 E N -1.320 118.741 120.200 -0.230 0.000 2.127 51 E HA -0.163 4.129 4.350 -0.096 0.000 0.191 51 E C 2.938 179.381 176.600 -0.261 0.000 0.964 51 E CA 2.705 59.001 56.400 -0.173 0.000 0.832 51 E CB 0.064 29.689 29.700 -0.125 0.000 0.790 51 E HN -0.106 7.916 8.360 -0.254 0.186 0.465 52 D N 1.843 121.948 120.400 -0.492 0.000 2.116 52 D HA -0.231 4.207 4.640 -0.336 0.000 0.193 52 D C 1.726 177.746 176.300 -0.466 0.000 0.998 52 D CA 3.146 56.779 54.000 -0.613 0.000 0.836 52 D CB 0.137 40.268 40.800 -1.115 0.000 0.951 52 D HN 0.617 8.476 8.370 -0.548 0.182 0.449 53 Y N -4.873 115.290 120.300 -0.229 0.000 2.708 53 Y HA 0.195 4.654 4.550 -0.151 0.000 0.287 53 Y C -0.504 175.381 175.900 -0.026 0.000 1.145 53 Y CA -3.365 54.619 58.100 -0.193 0.000 1.249 53 Y CB -2.314 35.892 38.460 -0.422 0.000 1.152 53 Y HN -0.232 7.416 8.280 -1.054 0.000 0.532 54 K N 1.704 122.126 120.400 0.037 0.000 2.077 54 K HA -0.351 4.252 4.320 0.221 -0.150 0.213 54 K C 0.107 176.795 176.600 0.148 0.000 1.051 54 K CA 3.253 59.611 56.287 0.118 0.000 0.929 54 K CB 0.019 32.540 32.500 0.035 0.000 0.715 54 K HN -0.500 7.500 8.250 -0.077 0.204 0.451 55 D N -1.647 118.812 120.400 0.097 0.000 2.551 55 D HA 0.122 4.800 4.640 0.063 0.000 0.294 55 D C -1.366 174.997 176.300 0.104 0.000 1.201 55 D CA -0.064 53.982 54.000 0.077 0.000 0.941 55 D CB -0.964 39.859 40.800 0.038 0.000 0.995 55 D HN 0.022 8.441 8.370 0.073 -0.004 0.502 56 N N 1.601 120.399 118.700 0.162 0.000 2.480 56 N HA 0.346 5.162 4.740 0.126 0.000 0.289 56 N C -2.643 172.975 175.510 0.180 0.000 1.073 56 N CA -2.328 50.826 53.050 0.174 0.000 0.885 56 N CB 3.156 41.780 38.487 0.228 0.000 1.421 56 N HN -0.676 7.830 8.380 0.210 0.000 0.503 57 P HA 0.114 4.597 4.420 0.106 0.000 0.245 57 P C -1.619 175.761 177.300 0.133 0.000 1.212 57 P CA 0.281 63.447 63.100 0.109 0.000 0.774 57 P CB 0.201 31.944 31.700 0.071 0.000 0.999 58 A N -2.517 120.411 122.820 0.179 0.000 1.920 58 A HA -0.005 4.393 4.320 0.130 0.000 0.209 58 A C 0.487 178.245 177.584 0.289 0.000 1.229 58 A CA 1.249 53.399 52.037 0.189 0.000 0.671 58 A CB 0.471 19.577 19.000 0.176 0.000 0.886 58 A HN -0.786 7.576 8.150 0.199 -0.092 0.461 59 F N -0.794 119.242 119.950 0.143 0.000 2.696 59 F HA 0.065 4.942 4.527 0.584 0.000 0.296 59 F C 0.089 175.856 175.800 -0.055 0.000 1.181 59 F CA -0.006 58.053 58.000 0.098 0.000 1.411 59 F CB 0.144 39.061 39.000 -0.139 0.000 1.014 59 F HN -0.650 8.068 8.300 0.456 -0.145 0.512 60 T N -1.418 113.293 114.554 0.260 0.000 3.025 60 T HA -0.323 4.239 4.350 0.353 0.000 0.270 60 T C 1.030 175.842 174.700 0.187 0.000 1.126 60 T CA 1.723 63.968 62.100 0.241 0.000 1.105 60 T CB -0.621 68.350 68.868 0.172 0.000 0.884 60 T HN -0.179 8.121 8.240 0.280 0.108 0.522 61 F N -1.095 118.900 119.950 0.076 0.000 2.206 61 F HA -0.080 4.476 4.527 0.049 0.000 0.298 61 F C 0.247 176.059 175.800 0.021 0.000 1.090 61 F CA 1.238 59.262 58.000 0.040 0.000 1.323 61 F CB -1.174 37.823 39.000 -0.005 0.000 1.028 61 F HN -0.833 7.666 8.300 0.430 0.060 0.492 62 L N -0.869 119.629 121.223 -1.208 0.000 1.957 62 L HA -0.510 3.427 4.340 -0.672 0.000 0.228 62 L C 1.280 177.881 176.870 -0.448 0.000 1.086 62 L CA 3.118 57.449 54.840 -0.848 0.000 0.796 62 L CB -0.561 41.019 42.059 -0.799 0.000 0.900 62 L HN -0.557 6.373 8.230 -2.003 0.098 0.439 63 H N -3.250 115.690 119.070 -0.216 0.000 2.287 63 H HA -0.282 4.189 4.556 -0.141 0.000 0.292 63 H C 0.761 175.961 175.328 -0.214 0.000 1.068 63 H CA 1.673 57.626 56.048 -0.159 0.000 1.192 63 H CB -0.116 29.588 29.762 -0.097 0.000 1.360 63 H HN -0.111 7.641 8.280 -0.880 0.000 0.516 64 D N -0.384 120.014 120.400 -0.004 0.000 2.515 64 D HA -0.145 4.459 4.640 -0.059 0.000 0.230 64 D C -0.381 175.722 176.300 -0.327 0.000 1.181 64 D CA 1.592 55.540 54.000 -0.086 0.000 0.875 64 D CB 0.469 41.270 40.800 0.002 0.000 1.213 64 D HN -0.406 8.029 8.370 0.108 0.000 0.478 65 K N 0.375 120.596 120.400 -0.299 0.000 2.972 65 K HA 0.159 3.760 4.320 -1.197 0.000 0.209 65 K C -1.239 175.298 176.600 -0.105 0.000 1.128 65 K CA -0.392 55.597 56.287 -0.495 0.000 1.024 65 K CB -0.245 32.035 32.500 -0.367 0.000 0.754 65 K HN 0.369 8.528 8.250 -0.152 0.000 0.454 66 N N -3.278 115.423 118.700 0.002 0.000 2.471 66 N HA -0.006 4.833 4.740 0.165 0.000 0.264 66 N C -1.689 173.900 175.510 0.132 0.000 1.493 66 N CA -0.190 52.923 53.050 0.104 0.000 0.932 66 N CB 0.333 38.857 38.487 0.061 0.000 1.405 66 N HN -0.273 8.093 8.380 -0.023 0.000 0.505 67 S N 0.168 115.985 115.700 0.195 0.000 2.454 67 S HA 0.194 4.745 4.470 0.135 0.000 0.306 67 S C 0.905 175.641 174.600 0.226 0.000 1.100 67 S CA -1.743 56.571 58.200 0.190 0.000 1.087 67 S CB 1.477 64.799 63.200 0.202 0.000 1.019 67 S HN -0.428 8.034 8.310 0.252 0.000 0.480 68 R N 6.273 126.859 120.500 0.142 0.000 2.174 68 R HA -0.359 4.067 4.340 0.143 0.000 0.253 68 R C 1.117 177.489 176.300 0.121 0.000 1.165 68 R CA 3.121 59.292 56.100 0.118 0.000 0.984 68 R CB -1.033 29.298 30.300 0.052 0.000 0.873 68 R HN 0.704 9.038 8.270 0.106 0.000 0.456 69 E N -0.613 119.636 120.200 0.082 0.000 2.077 69 E HA -0.355 3.935 4.350 -0.100 0.000 0.193 69 E C 1.833 178.483 176.600 0.083 0.000 0.989 69 E CA 2.779 59.145 56.400 -0.056 0.000 0.800 69 E CB -0.289 29.261 29.700 -0.250 0.000 0.746 69 E HN -0.439 7.955 8.360 0.093 0.021 0.452 70 F N -1.579 118.473 119.950 0.169 0.000 2.451 70 F HA -0.207 4.596 4.527 0.460 0.000 0.299 70 F C 0.330 176.321 175.800 0.317 0.000 1.101 70 F CA 2.345 60.549 58.000 0.341 0.000 1.436 70 F CB 0.131 39.314 39.000 0.305 0.000 1.074 70 F HN -0.044 8.439 8.300 0.472 0.100 0.553 71 L N -1.624 119.719 121.223 0.202 0.000 2.130 71 L HA -0.305 4.020 4.340 -0.025 0.000 0.200 71 L C 1.345 178.259 176.870 0.072 0.000 1.075 71 L CA 2.570 57.466 54.840 0.093 0.000 0.768 71 L CB -0.179 41.977 42.059 0.161 0.000 0.933 71 L HN -0.818 7.379 8.230 0.259 0.188 0.451 72 Y N -0.049 120.250 120.300 -0.002 0.000 2.256 72 Y HA -0.511 4.033 4.550 -0.009 0.000 0.288 72 Y C 1.550 177.425 175.900 -0.041 0.000 1.155 72 Y CA 3.545 61.630 58.100 -0.024 0.000 1.203 72 Y CB 0.124 38.555 38.460 -0.049 0.000 0.980 72 Y HN 0.230 8.671 8.280 0.269 0.000 0.530 73 Y N -1.720 118.528 120.300 -0.086 0.000 2.274 73 Y HA -0.425 4.037 4.550 -0.147 0.000 0.290 73 Y C 1.304 177.091 175.900 -0.187 0.000 1.145 73 Y CA 2.741 60.755 58.100 -0.143 0.000 1.203 73 Y CB -0.242 38.169 38.460 -0.081 0.000 0.984 73 Y HN 0.009 8.409 8.280 0.221 0.013 0.533 74 R N -1.060 119.080 120.500 -0.600 0.000 2.127 74 R HA -0.141 3.576 4.340 -1.038 0.000 0.217 74 R C 2.326 178.355 176.300 -0.452 0.000 1.074 74 R CA 2.091 57.772 56.100 -0.698 0.000 0.991 74 R CB -0.152 29.826 30.300 -0.536 0.000 0.895 74 R HN -0.258 7.696 8.270 -0.300 0.136 0.450 75 R N -1.814 118.503 120.500 -0.305 0.000 2.152 75 R HA -0.223 4.031 4.340 -0.144 0.000 0.232 75 R C 1.928 178.084 176.300 -0.240 0.000 1.117 75 R CA 2.709 58.694 56.100 -0.191 0.000 0.981 75 R CB -0.470 29.776 30.300 -0.091 0.000 0.870 75 R HN 0.048 8.082 8.270 -0.251 0.085 0.451 76 K N -2.692 117.497 120.400 -0.353 0.000 2.166 76 K HA 0.003 4.192 4.320 -0.217 0.000 0.201 76 K C 1.450 177.912 176.600 -0.229 0.000 1.052 76 K CA 0.342 56.457 56.287 -0.286 0.000 0.969 76 K CB 0.281 32.574 32.500 -0.345 0.000 0.761 76 K HN -0.646 7.332 8.250 -0.419 0.021 0.459 77 V N 0.759 120.474 119.914 -0.331 0.000 2.317 77 V HA -0.590 3.394 4.120 -0.227 0.000 0.251 77 V C 1.384 177.329 176.094 -0.247 0.000 1.065 77 V CA 4.594 66.704 62.300 -0.317 0.000 1.049 77 V CB -0.222 31.290 31.823 -0.519 0.000 0.651 77 V HN -0.283 7.561 8.190 -0.447 0.077 0.450 78 A N -2.396 120.275 122.820 -0.248 0.000 2.019 78 A HA -0.333 3.854 4.320 -0.221 0.000 0.219 78 A C 1.927 179.441 177.584 -0.116 0.000 1.164 78 A CA 3.369 55.297 52.037 -0.183 0.000 0.644 78 A CB -1.067 17.818 19.000 -0.192 0.000 0.805 78 A HN -0.296 7.679 8.150 -0.289 0.002 0.449 79 E N -0.240 119.927 120.200 -0.053 0.000 2.008 79 E HA -0.237 4.189 4.350 0.128 0.000 0.191 79 E C 1.992 178.474 176.600 -0.196 0.000 0.986 79 E CA 2.370 58.761 56.400 -0.016 0.000 0.807 79 E CB -0.145 29.590 29.700 0.058 0.000 0.766 79 E HN -0.005 8.134 8.360 -0.084 0.171 0.450 80 I N -0.505 119.984 120.570 -0.135 0.000 2.286 80 I HA -0.301 3.900 4.170 -0.101 -0.091 0.248 80 I C 1.486 177.503 176.117 -0.167 0.000 1.115 80 I CA 2.033 63.262 61.300 -0.119 0.000 1.392 80 I CB -0.420 37.544 38.000 -0.061 0.000 1.065 80 I HN -0.245 7.898 8.210 -0.112 0.000 0.418 81 R N -0.975 119.405 120.500 -0.201 0.000 2.122 81 R HA -0.347 3.901 4.340 -0.153 0.000 0.236 81 R C 2.012 178.160 176.300 -0.253 0.000 1.129 81 R CA 2.289 58.266 56.100 -0.205 0.000 0.925 81 R CB -0.246 29.926 30.300 -0.214 0.000 0.850 81 R HN 0.239 8.258 8.270 -0.200 0.131 0.431 82 K N -1.824 118.321 120.400 -0.426 0.000 2.032 82 K HA -0.248 3.853 4.320 -0.365 0.000 0.218 82 K C 1.409 177.836 176.600 -0.289 0.000 1.054 82 K CA 2.212 58.203 56.287 -0.493 0.000 0.941 82 K CB 0.179 31.999 32.500 -1.134 0.000 0.720 82 K HN -0.594 7.330 8.250 -0.544 0.000 0.449 83 S N -2.651 112.893 115.700 -0.260 0.000 2.733 83 S HA 0.142 4.540 4.470 -0.120 0.000 0.307 83 S C -1.267 173.272 174.600 -0.102 0.000 1.127 83 S CA -0.412 57.703 58.200 -0.142 0.000 1.097 83 S CB 0.915 64.053 63.200 -0.103 0.000 1.003 83 S HN -0.775 7.345 8.310 -0.316 0.000 0.477 84 G N 4.780 113.533 108.800 -0.079 0.000 2.463 84 G HA2 0.419 4.354 3.960 -0.041 0.000 0.211 84 G HA3 0.419 4.347 3.960 -0.052 0.000 0.211 84 G C -2.200 172.684 174.900 -0.027 0.000 1.881 84 G CA 0.273 45.344 45.100 -0.049 0.000 0.722 84 G HN 0.249 8.491 8.290 -0.079 0.000 0.709 85 P HA 0.154 4.570 4.420 -0.007 0.000 0.277 85 P C -1.086 176.203 177.300 -0.017 0.000 1.276 85 P CA -0.574 62.517 63.100 -0.016 0.000 0.788 85 P CB 1.256 32.945 31.700 -0.019 0.000 1.114 86 S N 0.089 115.782 115.700 -0.011 0.000 2.383 86 S HA 0.182 4.643 4.470 -0.014 0.000 0.196 86 S C -0.692 173.903 174.600 -0.008 0.000 1.364 86 S CA 0.560 58.755 58.200 -0.010 0.000 1.212 86 S CB -0.706 62.491 63.200 -0.005 0.000 1.171 86 S HN 0.305 8.611 8.310 -0.007 0.000 0.456 87 S N 3.162 118.855 115.700 -0.011 0.000 6.091 87 S HA 0.013 4.479 4.470 -0.007 0.000 0.111 87 S C 0.545 175.139 174.600 -0.011 0.000 1.151 87 S CA -0.115 58.079 58.200 -0.009 0.000 1.412 87 S CB 0.492 63.688 63.200 -0.008 0.000 2.012 87 S HN 0.071 8.372 8.310 -0.014 0.000 0.574 88 G N 0.000 108.792 108.800 -0.014 0.000 5.446 88 G HA2 0.000 nan 3.960 nan 0.000 0.244 88 G HA3 0.000 3.950 3.960 -0.017 0.000 0.244 88 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 88 G HN 0.000 8.281 8.290 -0.015 0.000 0.925