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 2e6s_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGRND TECDLCGGDP EKKCHSCSCR VCGGKHEPNM QLLCDECNVA DATA SEQUENCE YHIYCLNPPL DKVPEEEYWY CPSCKTD 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 3.960 3.960 0.000 0.000 0.000 1 G C 0.000 174.900 174.900 0.000 0.000 0.000 1 G CA 0.000 45.100 45.100 0.000 0.000 0.000 2 S N 0.925 116.625 115.700 0.000 0.000 2.576 2 S HA -0.029 4.441 4.470 0.000 0.000 0.272 2 S C -0.535 174.065 174.600 0.001 0.000 1.352 2 S CA -0.146 58.054 58.200 0.000 0.000 1.021 2 S CB 0.941 64.141 63.200 0.001 0.000 0.887 2 S HN -0.155 8.155 8.310 0.000 0.000 0.542 3 S N 1.049 116.749 115.700 0.001 0.000 2.474 3 S HA 0.035 4.505 4.470 0.001 0.000 0.276 3 S C -0.105 174.496 174.600 0.001 0.000 1.227 3 S CA -0.105 58.096 58.200 0.001 0.000 1.050 3 S CB -0.163 63.037 63.200 0.001 0.000 0.939 3 S HN 0.197 8.508 8.310 0.001 0.000 0.490 4 G N 4.009 112.809 108.800 0.001 0.000 3.382 4 G HA2 0.145 4.105 3.960 0.001 0.000 0.183 4 G HA3 0.145 4.105 3.960 0.001 0.000 0.183 4 G C -1.575 173.325 174.900 0.001 0.000 1.246 4 G CA 0.173 45.273 45.100 0.001 0.000 0.828 4 G HN 0.126 8.416 8.290 0.001 0.000 0.728 5 S N -0.194 115.507 115.700 0.001 0.000 3.634 5 S HA -0.080 4.390 4.470 0.001 0.000 0.501 5 S C -0.157 174.443 174.600 0.001 0.000 0.789 5 S CA 0.084 58.285 58.200 0.001 0.000 1.378 5 S CB -0.098 63.102 63.200 0.001 0.000 0.896 5 S HN 0.010 8.321 8.310 0.001 0.000 0.703 6 S N 1.735 117.436 115.700 0.001 0.000 2.345 6 S HA -0.114 4.357 4.470 0.001 0.000 0.220 6 S C 1.043 175.643 174.600 0.001 0.000 1.031 6 S CA 1.641 59.842 58.200 0.001 0.000 0.996 6 S CB 0.352 63.553 63.200 0.001 0.000 0.882 6 S HN 0.065 8.376 8.310 0.001 0.000 0.445 7 G N 1.176 109.976 108.800 0.001 0.000 2.360 7 G HA2 0.019 3.980 3.960 0.001 0.000 0.279 7 G HA3 0.019 3.980 3.960 0.001 0.000 0.279 7 G C -1.357 173.544 174.900 0.002 0.000 1.189 7 G CA -0.026 45.074 45.100 0.001 0.000 0.941 7 G HN -0.200 8.090 8.290 0.001 0.000 0.445 8 R N 1.309 121.810 120.500 0.002 0.000 2.868 8 R HA -0.030 4.311 4.340 0.002 0.000 0.262 8 R C -1.083 175.218 176.300 0.002 0.000 1.163 8 R CA 0.399 56.501 56.100 0.002 0.000 1.105 8 R CB 2.703 33.004 30.300 0.002 0.000 1.270 8 R HN 0.011 8.282 8.270 0.002 0.000 0.437 9 N N 5.000 123.701 118.700 0.002 0.000 2.908 9 N HA 0.244 4.985 4.740 0.002 0.000 0.316 9 N C -1.735 173.777 175.510 0.003 0.000 1.619 9 N CA 0.057 53.108 53.050 0.003 0.000 1.045 9 N CB 0.450 38.938 38.487 0.003 0.000 1.357 9 N HN 0.320 8.701 8.380 0.002 0.000 0.501 10 D N -0.890 119.512 120.400 0.002 0.000 2.744 10 D HA 0.394 5.036 4.640 0.003 0.000 0.304 10 D C -1.508 174.793 176.300 0.002 0.000 1.179 10 D CA -0.527 53.475 54.000 0.002 0.000 1.024 10 D CB 1.847 42.649 40.800 0.002 0.000 1.453 10 D HN -0.360 7.954 8.370 0.002 0.057 0.529 11 T N -1.522 113.034 114.554 0.002 0.000 3.003 11 T HA 0.119 4.470 4.350 0.002 0.000 0.354 11 T C -2.130 172.571 174.700 0.001 0.000 1.651 11 T CA 0.551 62.652 62.100 0.002 0.000 1.103 11 T CB 0.574 69.443 68.868 0.002 0.000 1.450 11 T HN 0.031 8.272 8.240 0.002 0.000 0.484 12 E N 2.947 123.147 120.200 0.001 0.000 2.285 12 E HA 0.237 4.586 4.350 -0.001 0.000 0.254 12 E C -1.505 175.095 176.600 -0.000 0.000 1.011 12 E CA -1.053 55.347 56.400 -0.000 0.000 0.873 12 E CB 2.559 32.259 29.700 -0.001 0.000 1.229 12 E HN 0.057 8.418 8.360 0.001 0.000 0.422 13 C N 1.309 120.608 119.300 -0.002 0.000 2.347 13 C HA 0.096 4.556 4.460 -0.000 0.000 0.353 13 C C 0.332 175.322 174.990 -0.001 0.000 1.273 13 C CA 0.154 59.171 59.018 -0.002 0.000 1.861 13 C CB 0.363 28.100 27.740 -0.005 0.000 2.420 13 C HN 0.424 8.653 8.230 -0.003 0.000 0.542 14 D N 6.367 126.768 120.400 0.002 0.000 2.301 14 D HA -0.049 4.592 4.640 0.001 0.000 0.206 14 D C 0.864 177.166 176.300 0.004 0.000 0.979 14 D CA 1.654 55.656 54.000 0.003 0.000 0.874 14 D CB 0.177 40.980 40.800 0.004 0.000 0.968 14 D HN 0.452 8.824 8.370 0.003 0.000 0.510 15 L N -1.464 119.762 121.223 0.006 0.000 2.129 15 L HA -0.287 4.062 4.340 0.014 0.000 0.212 15 L C 1.118 177.989 176.870 0.002 0.000 1.087 15 L CA 2.577 57.423 54.840 0.010 0.000 0.757 15 L CB -0.130 41.940 42.059 0.017 0.000 0.896 15 L HN -0.046 8.187 8.230 0.006 0.000 0.434 16 C N -9.947 109.350 119.300 -0.004 0.000 2.878 16 C HA 0.257 4.710 4.460 -0.011 0.000 0.490 16 C C 0.556 175.542 174.990 -0.007 0.000 1.339 16 C CA -0.735 58.277 59.018 -0.010 0.000 2.353 16 C CB 1.294 29.024 27.740 -0.016 0.000 3.174 16 C HN -0.333 7.872 8.230 -0.003 0.023 0.569 17 G N 1.365 110.162 108.800 -0.005 0.000 2.307 17 G HA2 -0.189 3.815 3.960 -0.002 0.000 0.210 17 G HA3 -0.189 3.769 3.960 -0.004 0.000 0.210 17 G C -0.490 174.408 174.900 -0.004 0.000 1.005 17 G CA -0.121 44.977 45.100 -0.004 0.000 0.634 17 G HN -0.118 8.084 8.290 -0.004 0.085 0.496 18 G N -0.831 107.965 108.800 -0.006 0.000 2.798 18 G HA2 -0.246 3.710 3.960 -0.007 0.000 0.167 18 G HA3 -0.246 3.711 3.960 -0.005 0.000 0.167 18 G C -1.900 172.997 174.900 -0.006 0.000 1.082 18 G CA -0.107 44.990 45.100 -0.006 0.000 0.905 18 G HN -0.431 7.781 8.290 -0.008 0.074 0.514 19 D N -0.274 120.122 120.400 -0.007 0.000 2.654 19 D HA 0.376 5.013 4.640 -0.005 0.000 0.231 19 D C -1.858 174.437 176.300 -0.007 0.000 1.239 19 D CA -2.007 51.989 54.000 -0.006 0.000 0.790 19 D CB 2.133 42.929 40.800 -0.006 0.000 1.480 19 D HN -0.466 7.899 8.370 -0.009 0.000 0.442 20 P HA -0.103 4.315 4.420 -0.003 0.000 0.215 20 P C 0.107 177.406 177.300 -0.002 0.000 1.157 20 P CA 1.544 64.643 63.100 -0.002 0.000 0.859 20 P CB 0.572 32.272 31.700 0.001 0.000 0.786 21 E N -1.477 118.721 120.200 -0.003 0.000 2.110 21 E HA -0.257 4.093 4.350 -0.001 0.000 0.193 21 E C 0.278 176.873 176.600 -0.009 0.000 0.988 21 E CA 1.421 57.818 56.400 -0.004 0.000 0.804 21 E CB -0.809 28.889 29.700 -0.004 0.000 0.745 21 E HN 0.400 8.758 8.360 -0.003 0.000 0.458 22 K N 0.652 121.045 120.400 -0.011 0.000 2.165 22 K HA -0.119 4.191 4.320 -0.016 0.000 0.270 22 K C -0.429 176.156 176.600 -0.025 0.000 1.091 22 K CA -0.354 55.923 56.287 -0.016 0.000 1.019 22 K CB -1.259 31.233 32.500 -0.013 0.000 1.101 22 K HN -0.130 8.104 8.250 -0.009 0.011 0.397 23 K N 3.529 123.909 120.400 -0.033 0.000 2.527 23 K HA -0.264 4.030 4.320 -0.044 0.000 0.278 23 K C -1.336 175.217 176.600 -0.078 0.000 0.981 23 K CA 1.710 57.964 56.287 -0.056 0.000 1.009 23 K CB 0.668 33.126 32.500 -0.070 0.000 0.895 23 K HN -0.220 8.013 8.250 -0.029 0.000 0.493 24 C N 3.849 123.091 119.300 -0.096 0.000 2.994 24 C HA 0.287 4.699 4.460 -0.079 0.000 0.304 24 C C -1.328 173.587 174.990 -0.124 0.000 1.273 24 C CA -1.026 57.939 59.018 -0.088 0.000 1.537 24 C CB 1.832 29.545 27.740 -0.044 0.000 2.001 24 C HN 0.469 8.645 8.230 -0.090 0.000 0.471 25 H N 1.211 120.247 119.070 -0.056 0.000 2.604 25 H HA 0.330 4.830 4.556 -0.093 0.000 0.273 25 H C 0.331 175.575 175.328 -0.139 0.000 0.971 25 H CA 1.690 57.688 56.048 -0.084 0.000 1.249 25 H CB 1.075 30.809 29.762 -0.048 0.000 1.449 25 H HN 0.263 8.576 8.280 0.056 0.000 0.512 26 S N -1.447 114.262 115.700 0.016 0.000 2.355 26 S HA -0.062 4.347 4.470 -0.101 0.000 0.216 26 S C 1.308 175.848 174.600 -0.099 0.000 1.037 26 S CA 2.452 60.617 58.200 -0.058 0.000 0.955 26 S CB 0.741 63.928 63.200 -0.021 0.000 0.877 26 S HN -0.526 7.807 8.310 0.037 0.000 0.488 27 C N -0.662 118.599 119.300 -0.066 0.000 2.410 27 C HA -0.196 4.227 4.460 -0.062 0.000 0.281 27 C C -0.043 174.887 174.990 -0.101 0.000 1.318 27 C CA 1.805 60.782 59.018 -0.068 0.000 1.776 27 C CB -0.862 26.851 27.740 -0.045 0.000 1.942 27 C HN -0.531 7.673 8.230 -0.042 0.000 0.508 28 S N -5.003 110.620 115.700 -0.129 0.000 2.874 28 S HA 0.364 4.924 4.470 -0.165 -0.189 0.318 28 S C -0.986 173.434 174.600 -0.300 0.000 1.109 28 S CA -2.463 55.634 58.200 -0.172 0.000 0.878 28 S CB 2.321 65.457 63.200 -0.107 0.000 1.307 28 S HN -0.963 7.241 8.310 -0.111 0.039 0.592 29 C N 2.764 121.812 119.300 -0.421 0.000 2.523 29 C HA -0.108 4.148 4.460 -0.659 -0.192 0.406 29 C C 1.067 175.921 174.990 -0.226 0.000 1.449 29 C CA 1.611 60.295 59.018 -0.558 0.000 1.588 29 C CB -0.384 26.728 27.740 -1.047 0.000 2.514 29 C HN 0.060 8.118 8.230 -0.400 -0.067 0.606 30 R N 6.731 127.068 120.500 -0.273 0.000 2.254 30 R HA 0.123 4.679 4.340 0.271 -0.054 0.195 30 R C 0.181 176.539 176.300 0.097 0.000 0.957 30 R CA 1.964 58.059 56.100 -0.008 0.000 1.024 30 R CB 0.512 30.738 30.300 -0.124 0.000 0.952 30 R HN 0.625 8.474 8.270 -0.703 0.000 0.484 31 V N -1.997 118.063 119.914 0.242 0.000 2.221 31 V HA -0.345 3.856 4.120 0.134 0.000 0.240 31 V C 0.751 176.932 176.094 0.145 0.000 1.041 31 V CA 3.470 65.875 62.300 0.176 0.000 0.991 31 V CB 0.466 32.392 31.823 0.173 0.000 0.634 31 V HN -0.293 8.087 8.190 0.317 0.000 0.450 32 C N -5.561 113.829 119.300 0.149 0.000 2.464 32 C HA 0.087 4.648 4.460 0.168 0.000 0.278 32 C C 1.057 176.170 174.990 0.205 0.000 1.375 32 C CA -0.568 58.558 59.018 0.180 0.000 1.761 32 C CB 0.254 28.131 27.740 0.229 0.000 1.944 32 C HN -0.520 7.778 8.230 0.114 0.000 0.509 33 G N 2.475 111.395 108.800 0.201 0.000 2.203 33 G HA2 -0.228 3.998 3.960 0.143 0.000 0.231 33 G HA3 -0.228 3.818 3.960 0.143 0.000 0.231 33 G C -0.286 174.630 174.900 0.026 0.000 1.058 33 G CA -0.026 45.150 45.100 0.126 0.000 0.781 33 G HN -0.175 8.169 8.290 0.136 0.028 0.496 34 G N -2.768 106.082 108.800 0.083 0.000 2.410 34 G HA2 0.119 4.231 3.960 0.253 0.000 0.330 34 G HA3 0.119 4.357 3.960 0.464 0.000 0.330 34 G C -1.666 173.313 174.900 0.132 0.000 1.142 34 G CA -1.112 44.134 45.100 0.242 0.000 0.902 34 G HN -0.750 7.544 8.290 0.007 0.000 0.491 35 K N 1.385 121.923 120.400 0.230 0.000 3.045 35 K HA 0.285 4.634 4.320 0.049 0.000 0.211 35 K C -1.571 175.139 176.600 0.183 0.000 1.141 35 K CA -0.629 55.730 56.287 0.121 0.000 1.036 35 K CB -0.534 32.000 32.500 0.057 0.000 0.851 35 K HN 0.250 8.718 8.250 0.363 0.000 0.462 36 H N -2.661 116.480 119.070 0.117 0.000 2.864 36 H HA 0.173 4.750 4.556 0.034 0.000 0.354 36 H C -1.299 174.043 175.328 0.023 0.000 1.208 36 H CA -1.811 54.269 56.048 0.054 0.000 1.191 36 H CB 1.088 30.871 29.762 0.035 0.000 1.889 36 H HN -0.771 7.412 8.280 -0.060 0.061 0.574 37 E N -2.069 118.156 120.200 0.041 0.000 2.302 37 E HA -0.197 4.155 4.350 0.003 0.000 0.186 37 E C -1.004 175.552 176.600 -0.073 0.000 1.444 37 E CA 0.297 56.667 56.400 -0.049 0.000 0.671 37 E CB -1.240 28.377 29.700 -0.139 0.000 1.122 37 E HN 0.416 8.864 8.360 0.146 0.000 0.366 38 P HA -0.095 4.303 4.420 -0.037 0.000 0.226 38 P C 0.357 177.627 177.300 -0.049 0.000 1.153 38 P CA 1.497 64.576 63.100 -0.034 0.000 0.777 38 P CB 0.162 31.852 31.700 -0.018 0.000 0.794 39 N N -1.836 116.837 118.700 -0.046 0.000 2.333 39 N HA -0.168 4.541 4.740 -0.051 0.000 0.178 39 N C 0.452 175.919 175.510 -0.072 0.000 1.018 39 N CA 1.320 54.340 53.050 -0.051 0.000 0.882 39 N CB 0.243 38.710 38.487 -0.034 0.000 0.984 39 N HN -0.135 8.172 8.380 -0.037 0.051 0.434 40 M N -0.587 118.964 119.600 -0.081 0.000 2.626 40 M HA 0.079 4.501 4.480 -0.097 0.000 0.262 40 M C -1.281 174.930 176.300 -0.147 0.000 1.256 40 M CA -0.661 54.577 55.300 -0.103 0.000 0.981 40 M CB -0.867 31.692 32.600 -0.069 0.000 1.492 40 M HN -0.844 7.305 8.290 -0.075 0.096 0.474 41 Q N -0.200 119.519 119.800 -0.136 0.000 2.307 41 Q HA 0.239 4.635 4.340 -0.122 -0.129 0.262 41 Q C -0.680 175.158 176.000 -0.269 0.000 0.961 41 Q CA -1.079 54.634 55.803 -0.150 0.000 0.882 41 Q CB 2.174 30.858 28.738 -0.089 0.000 1.264 41 Q HN -0.648 7.448 8.270 -0.117 0.103 0.446 42 L N 4.570 125.516 121.223 -0.461 0.000 2.275 42 L HA 0.243 4.245 4.340 -0.563 0.000 0.288 42 L C -1.435 175.121 176.870 -0.524 0.000 1.046 42 L CA -0.988 53.376 54.840 -0.792 0.000 0.805 42 L CB 0.792 41.711 42.059 -1.901 0.000 1.193 42 L HN 0.790 8.656 8.230 -0.425 0.110 0.426 43 L N 2.896 124.006 121.223 -0.188 0.000 2.307 43 L HA 0.307 4.898 4.340 0.073 -0.207 0.282 43 L C -0.830 176.244 176.870 0.340 0.000 1.051 43 L CA -1.610 53.273 54.840 0.070 0.000 0.804 43 L CB 1.879 43.955 42.059 0.029 0.000 1.197 43 L HN 0.134 8.252 8.230 -0.186 0.000 0.431 44 C N 5.195 124.712 119.300 0.360 0.000 2.536 44 C HA 0.184 5.003 4.460 0.265 -0.201 0.396 44 C C 0.252 175.227 174.990 -0.026 0.000 1.279 44 C CA -0.991 58.159 59.018 0.220 0.000 2.148 44 C CB 1.609 29.468 27.740 0.200 0.000 2.584 44 C HN -0.218 8.265 8.230 0.288 -0.081 0.579 45 D N 3.900 124.085 120.400 -0.359 0.000 2.690 45 D HA 0.133 4.660 4.640 -0.189 0.000 0.236 45 D C -1.003 175.223 176.300 -0.123 0.000 1.218 45 D CA 1.222 54.993 54.000 -0.382 0.000 0.829 45 D CB 0.190 40.485 40.800 -0.843 0.000 1.009 45 D HN 0.213 8.153 8.370 -0.716 0.000 0.482 46 E N -2.572 117.627 120.200 -0.002 0.000 3.383 46 E HA 0.004 4.393 4.350 0.065 0.000 0.256 46 E C -0.457 176.173 176.600 0.049 0.000 1.197 46 E CA 0.870 57.315 56.400 0.076 0.000 1.851 46 E CB 0.713 30.511 29.700 0.164 0.000 2.128 46 E HN -0.488 7.763 8.360 -0.012 0.102 0.951 47 C N -1.688 117.648 119.300 0.060 0.000 2.780 47 C HA 0.408 4.891 4.460 0.039 0.000 0.267 47 C C -0.315 174.702 174.990 0.045 0.000 1.266 47 C CA -0.913 58.136 59.018 0.052 0.000 1.709 47 C CB 1.428 29.207 27.740 0.066 0.000 1.975 47 C HN -0.329 7.947 8.230 0.077 0.000 0.582 48 N N -0.102 118.629 118.700 0.052 0.000 2.699 48 N HA -0.376 4.566 4.740 0.052 -0.171 0.257 48 N C -1.839 173.692 175.510 0.036 0.000 1.077 48 N CA 0.636 53.711 53.050 0.042 0.000 0.702 48 N CB -1.504 36.995 38.487 0.020 0.000 0.886 48 N HN -0.251 8.122 8.380 0.056 0.041 0.549 49 V N -1.994 117.965 119.914 0.075 0.000 2.604 49 V HA 0.142 4.223 4.120 -0.066 0.000 0.305 49 V C -1.557 174.519 176.094 -0.030 0.000 1.043 49 V CA -2.571 59.726 62.300 -0.005 0.000 0.888 49 V CB 2.801 34.633 31.823 0.015 0.000 0.995 49 V HN -0.190 8.147 8.190 0.144 -0.060 0.429 50 A N 8.912 131.612 122.820 -0.199 0.000 2.320 50 A HA 0.431 4.888 4.320 -0.134 -0.217 0.287 50 A C -1.748 175.591 177.584 -0.409 0.000 1.181 50 A CA -1.651 50.254 52.037 -0.219 0.000 0.831 50 A CB 1.116 20.006 19.000 -0.182 0.000 1.102 50 A HN 0.087 8.103 8.150 -0.223 0.000 0.513 51 Y N 2.534 122.736 120.300 -0.164 0.000 2.442 51 Y HA 0.194 4.598 4.550 -0.244 0.000 0.344 51 Y C -0.882 174.869 175.900 -0.249 0.000 0.976 51 Y CA -0.641 57.353 58.100 -0.177 0.000 1.040 51 Y CB 4.126 42.632 38.460 0.075 0.000 1.228 51 Y HN 0.523 8.607 8.280 -0.149 0.106 0.451 52 H N 2.501 121.492 119.070 -0.132 0.000 2.745 52 H HA 0.143 4.601 4.556 -0.432 -0.161 0.373 52 H C 1.999 177.102 175.328 -0.375 0.000 1.226 52 H CA -0.075 55.711 56.048 -0.437 0.000 1.435 52 H CB 1.075 30.336 29.762 -0.835 0.000 1.461 52 H HN 0.061 8.203 8.280 -0.230 0.000 0.616 53 I N -1.635 118.759 120.570 -0.294 0.000 3.251 53 I HA -0.131 3.998 4.170 -0.067 0.000 0.277 53 I C -0.869 175.250 176.117 0.004 0.000 1.268 53 I CA 1.617 62.852 61.300 -0.108 0.000 1.449 53 I CB 0.080 38.057 38.000 -0.038 0.000 1.083 53 I HN -0.149 7.812 8.210 -0.415 0.000 0.464 54 Y N -9.230 111.128 120.300 0.097 0.000 2.720 54 Y HA 0.409 5.003 4.550 0.073 0.000 0.268 54 Y C -1.350 174.622 175.900 0.121 0.000 1.142 54 Y CA -2.709 55.444 58.100 0.088 0.000 1.193 54 Y CB -1.620 36.876 38.460 0.060 0.000 1.176 54 Y HN -0.421 7.285 8.280 -0.874 0.049 0.542 55 C N -1.195 118.138 119.300 0.055 0.000 3.359 55 C HA 0.182 4.736 4.460 0.155 0.000 0.258 55 C C -0.243 174.778 174.990 0.051 0.000 1.840 55 C CA -0.735 58.340 59.018 0.096 0.000 1.746 55 C CB 0.395 28.183 27.740 0.081 0.000 3.306 55 C HN -0.375 7.768 8.230 -0.022 0.074 0.485 56 L N 0.254 121.507 121.223 0.049 0.000 2.569 56 L HA 0.213 4.513 4.340 -0.067 0.000 0.247 56 L C -1.093 175.781 176.870 0.006 0.000 1.135 56 L CA -0.323 54.525 54.840 0.013 0.000 0.812 56 L CB 1.535 43.646 42.059 0.087 0.000 1.431 56 L HN -0.679 7.596 8.230 0.075 0.000 0.499 57 N N -1.683 117.005 118.700 -0.019 0.000 2.621 57 N HA 0.189 4.933 4.740 0.007 0.000 0.271 57 N C -2.159 173.341 175.510 -0.018 0.000 1.181 57 N CA -1.610 51.431 53.050 -0.015 0.000 0.805 57 N CB 0.804 39.270 38.487 -0.034 0.000 1.351 57 N HN -0.177 8.180 8.380 -0.038 0.000 0.539 58 P HA 0.277 4.711 4.420 0.022 0.000 0.273 58 P C -2.407 174.920 177.300 0.045 0.000 1.250 58 P CA -1.361 61.753 63.100 0.023 0.000 0.793 58 P CB -0.761 30.954 31.700 0.026 0.000 1.011 59 P HA 0.012 4.566 4.420 0.089 -0.080 0.282 59 P C -0.927 176.430 177.300 0.095 0.000 1.286 59 P CA -0.767 62.385 63.100 0.087 0.000 0.777 59 P CB 1.017 32.777 31.700 0.100 0.000 1.184 60 L N -0.463 120.826 121.223 0.110 0.000 2.406 60 L HA 0.146 4.544 4.340 0.096 0.000 0.272 60 L C -0.467 176.463 176.870 0.100 0.000 0.980 60 L CA -0.946 53.956 54.840 0.104 0.000 0.831 60 L CB 2.521 44.647 42.059 0.112 0.000 1.253 60 L HN 0.051 8.355 8.230 0.123 0.000 0.406 61 D N 2.722 123.170 120.400 0.080 0.000 2.228 61 D HA -0.240 4.444 4.640 0.075 0.000 0.203 61 D C -0.771 175.570 176.300 0.068 0.000 0.988 61 D CA 2.315 56.357 54.000 0.070 0.000 0.864 61 D CB 0.304 41.135 40.800 0.051 0.000 0.928 61 D HN 0.393 8.807 8.370 0.074 0.000 0.469 62 K N -6.912 113.525 120.400 0.062 0.000 2.644 62 K HA 0.047 4.401 4.320 0.058 0.000 0.284 62 K C -2.532 174.083 176.600 0.024 0.000 1.023 62 K CA -1.409 54.906 56.287 0.046 0.000 0.809 62 K CB 1.532 34.051 32.500 0.032 0.000 1.504 62 K HN -0.750 7.505 8.250 0.065 0.034 0.365 63 V N 0.359 120.272 119.914 -0.003 0.000 2.530 63 V HA 0.113 4.189 4.120 -0.073 0.000 0.282 63 V C -0.952 175.135 176.094 -0.012 0.000 1.048 63 V CA -1.621 60.654 62.300 -0.041 0.000 0.997 63 V CB -0.133 31.649 31.823 -0.067 0.000 0.987 63 V HN 0.272 8.462 8.190 0.001 0.000 0.477 64 P HA 0.024 4.484 4.420 0.065 0.000 0.274 64 P C -1.664 175.652 177.300 0.027 0.000 1.260 64 P CA -0.414 62.720 63.100 0.057 0.000 0.793 64 P CB 0.718 32.514 31.700 0.160 0.000 1.048 65 E N -1.411 118.814 120.200 0.041 0.000 3.083 65 E HA 0.113 4.459 4.350 -0.005 0.000 0.168 65 E C -0.962 175.649 176.600 0.020 0.000 0.934 65 E CA -0.134 56.275 56.400 0.013 0.000 1.361 65 E CB 0.395 30.098 29.700 0.004 0.000 1.032 65 E HN 0.211 8.609 8.360 0.063 0.000 0.447 66 E N 0.729 120.961 120.200 0.052 0.000 3.218 66 E HA 0.020 4.395 4.350 0.041 0.000 0.265 66 E C 0.721 177.339 176.600 0.030 0.000 1.393 66 E CA -0.530 55.904 56.400 0.057 0.000 1.160 66 E CB 0.726 30.485 29.700 0.098 0.000 1.272 66 E HN -0.270 8.140 8.360 0.083 0.000 0.720 67 E N -0.797 119.438 120.200 0.058 0.000 2.033 67 E HA -0.235 4.100 4.350 -0.025 0.000 0.199 67 E C -0.250 176.323 176.600 -0.046 0.000 1.011 67 E CA 1.877 58.302 56.400 0.042 0.000 0.815 67 E CB 0.047 29.837 29.700 0.151 0.000 0.755 67 E HN 0.350 8.759 8.360 0.081 0.000 0.451 68 Y N -3.560 116.822 120.300 0.136 0.000 2.689 68 Y HA 0.023 4.633 4.550 0.100 0.000 0.333 68 Y C -1.319 174.706 175.900 0.207 0.000 1.190 68 Y CA -0.461 57.719 58.100 0.133 0.000 1.063 68 Y CB 3.139 41.670 38.460 0.118 0.000 1.294 68 Y HN -0.650 7.799 8.280 0.282 0.000 0.466 69 W N 1.571 122.959 121.300 0.147 0.000 2.715 69 W HA 0.345 5.104 4.660 0.164 0.000 0.331 69 W C -2.768 173.702 176.519 -0.082 0.000 1.031 69 W CA -0.250 57.142 57.345 0.077 0.000 1.237 69 W CB 2.742 32.226 29.460 0.040 0.000 1.378 69 W HN 0.367 8.821 8.180 0.456 0.000 0.454 70 Y N 6.580 126.506 120.300 -0.624 0.000 2.341 70 Y HA 0.229 4.580 4.550 -0.332 0.000 0.338 70 Y C -0.451 174.747 175.900 -1.170 0.000 0.965 70 Y CA -1.240 56.487 58.100 -0.622 0.000 1.108 70 Y CB 1.903 40.169 38.460 -0.322 0.000 1.180 70 Y HN -0.054 7.958 8.280 -0.446 0.000 0.458 71 C N 3.563 122.353 119.300 -0.849 0.000 2.746 71 C HA -0.035 3.774 4.460 -1.084 0.000 0.403 71 C C 0.334 175.089 174.990 -0.391 0.000 1.270 71 C CA -3.290 55.347 59.018 -0.635 0.000 1.978 71 C CB -0.196 27.562 27.740 0.029 0.000 2.724 71 C HN 0.736 8.711 8.230 -0.425 0.000 0.678 72 P HA -0.119 4.173 4.420 -0.213 0.000 0.234 72 P C 0.187 177.394 177.300 -0.155 0.000 1.167 72 P CA 1.501 64.465 63.100 -0.226 0.000 0.763 72 P CB -0.444 31.129 31.700 -0.210 0.000 0.835 73 S N -3.750 111.874 115.700 -0.126 0.000 2.501 73 S HA -0.041 4.392 4.470 -0.061 0.000 0.220 73 S C 0.306 174.884 174.600 -0.036 0.000 0.997 73 S CA 1.113 59.280 58.200 -0.055 0.000 0.919 73 S CB -0.004 63.202 63.200 0.009 0.000 0.778 73 S HN -0.208 7.943 8.310 -0.146 0.072 0.523 74 C N -0.265 119.007 119.300 -0.046 0.000 2.480 74 C HA 0.180 4.628 4.460 -0.020 0.000 0.304 74 C C -0.809 174.135 174.990 -0.077 0.000 1.399 74 C CA 0.575 59.575 59.018 -0.030 0.000 1.900 74 C CB 1.499 29.259 27.740 0.032 0.000 2.194 74 C HN -0.567 7.460 8.230 -0.076 0.158 0.550 75 K N 3.031 123.364 120.400 -0.113 0.000 2.367 75 K HA -0.246 3.961 4.320 -0.189 0.000 0.275 75 K C 0.121 176.651 176.600 -0.117 0.000 1.125 75 K CA 1.491 57.688 56.287 -0.149 0.000 1.133 75 K CB 0.125 32.524 32.500 -0.169 0.000 0.875 75 K HN -0.389 7.790 8.250 -0.118 0.000 0.467 76 T N 0.821 115.307 114.554 -0.112 0.000 3.287 76 T HA 0.144 4.449 4.350 -0.075 0.000 0.253 76 T C -0.661 173.991 174.700 -0.081 0.000 0.975 76 T CA -0.992 61.057 62.100 -0.085 0.000 0.912 76 T CB -0.211 68.612 68.868 -0.074 0.000 1.071 76 T HN -0.010 8.150 8.240 -0.133 0.000 0.578 77 D N 0.000 120.346 120.400 -0.089 0.000 0.000 77 D HA 0.000 4.593 4.640 -0.079 0.000 0.000 77 D CA 0.000 53.954 54.000 -0.076 0.000 0.000 77 D CB 0.000 40.765 40.800 -0.058 0.000 0.000 77 D HN 0.000 8.208 8.370 -0.103 0.100 0.000