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 1be2_1_A DATA FIRST_RESID 1 DATA SEQUENCE LNcGQVDSKM KPcLTYVQGG PGPSGEccNG VRDLHNQAQS SGDRQTVcNc DATA SEQUENCE LKGIARGIHN LNLNNAASIP SKcNVNVPYT ISPDIDcSRI Y 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 L HA 0.000 4.332 4.340 -0.014 0.000 0.249 1 L C 0.000 176.859 176.870 -0.018 0.000 1.165 1 L CA 0.000 54.828 54.840 -0.019 0.000 0.813 1 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 2 N N 1.714 120.406 118.700 -0.013 0.000 2.014 2 N HA -0.340 4.393 4.740 -0.012 0.000 0.265 2 N C 1.366 176.869 175.510 -0.011 0.000 1.300 2 N CA 0.657 53.701 53.050 -0.011 0.000 1.098 2 N CB -0.511 37.971 38.487 -0.007 0.000 1.458 2 N HN 0.125 8.498 8.380 -0.012 0.000 0.480 3 c N -0.481 118.111 118.600 -0.015 0.000 2.323 3 c HA -0.521 4.037 4.570 -0.019 0.000 0.237 3 c C 2.124 176.209 174.090 -0.008 0.000 1.018 3 c CA 3.149 59.469 56.329 -0.014 0.000 1.898 3 c CB -0.374 42.128 42.510 -0.014 0.000 2.080 3 c HN 0.525 8.744 8.230 -0.018 0.000 0.409 4 G N -1.166 107.631 108.800 -0.006 0.000 2.507 4 G HA2 -0.482 3.478 3.960 -0.001 0.000 0.221 4 G HA3 -0.482 3.477 3.960 -0.001 0.000 0.221 4 G C 0.888 175.788 174.900 -0.000 0.000 1.119 4 G CA 2.373 47.472 45.100 -0.002 0.000 0.751 4 G HN 0.103 8.364 8.290 -0.006 0.025 0.574 5 Q N 1.333 121.132 119.800 -0.002 0.000 1.967 5 Q HA -0.295 4.047 4.340 0.002 0.000 0.202 5 Q C 1.959 177.961 176.000 0.003 0.000 0.985 5 Q CA 2.994 58.797 55.803 0.001 0.000 0.839 5 Q CB -0.586 28.151 28.738 -0.001 0.000 0.906 5 Q HN 0.138 8.271 8.270 -0.004 0.135 0.423 6 V N -0.440 119.473 119.914 -0.002 0.000 2.236 6 V HA -0.537 3.584 4.120 0.003 0.000 0.255 6 V C 1.821 177.920 176.094 0.007 0.000 1.068 6 V CA 4.450 66.750 62.300 -0.001 0.000 1.044 6 V CB -0.359 31.456 31.823 -0.013 0.000 0.653 6 V HN -0.305 7.882 8.190 -0.006 0.000 0.448 7 D N -1.439 118.964 120.400 0.005 0.000 2.087 7 D HA -0.345 4.303 4.640 0.014 0.000 0.192 7 D C 1.942 178.251 176.300 0.014 0.000 0.993 7 D CA 3.772 57.779 54.000 0.011 0.000 0.828 7 D CB -0.067 40.737 40.800 0.007 0.000 0.968 7 D HN -0.157 8.213 8.370 0.001 0.000 0.448 8 S N -0.485 115.221 115.700 0.011 0.000 2.462 8 S HA -0.330 4.148 4.470 0.012 0.000 0.243 8 S C 1.253 175.861 174.600 0.014 0.000 1.003 8 S CA 3.184 61.390 58.200 0.011 0.000 0.970 8 S CB -0.010 63.195 63.200 0.008 0.000 0.762 8 S HN -0.070 8.135 8.310 0.008 0.109 0.510 9 K N 1.186 121.595 120.400 0.016 0.000 2.102 9 K HA 0.076 4.405 4.320 0.016 0.000 0.206 9 K C 1.869 178.486 176.600 0.027 0.000 1.031 9 K CA 1.338 57.636 56.287 0.019 0.000 0.962 9 K CB 0.118 32.630 32.500 0.019 0.000 0.811 9 K HN -0.290 7.792 8.250 0.014 0.177 0.453 10 M N -0.172 119.448 119.600 0.033 0.000 2.088 10 M HA -0.394 4.121 4.480 0.059 0.000 0.256 10 M C 2.135 178.467 176.300 0.053 0.000 1.071 10 M CA 2.075 57.404 55.300 0.048 0.000 1.097 10 M CB -0.687 31.939 32.600 0.044 0.000 1.315 10 M HN 0.241 8.442 8.290 0.027 0.105 0.406 11 K N -1.106 119.318 120.400 0.041 0.000 2.067 11 K HA -0.481 3.862 4.320 0.040 0.000 0.226 11 K C -0.789 175.841 176.600 0.049 0.000 1.046 11 K CA 5.500 61.810 56.287 0.039 0.000 0.967 11 K CB -2.041 30.475 32.500 0.027 0.000 0.749 11 K HN 0.311 8.473 8.250 0.033 0.108 0.456 12 P HA -0.169 4.278 4.420 0.045 0.000 0.215 12 P C 1.805 179.157 177.300 0.085 0.000 1.157 12 P CA 2.689 65.818 63.100 0.048 0.000 0.868 12 P CB -0.369 31.347 31.700 0.027 0.000 0.788 13 c N -3.597 115.061 118.600 0.096 0.000 2.425 13 c HA -0.247 4.436 4.570 0.188 0.000 0.277 13 c C 2.522 176.767 174.090 0.258 0.000 1.280 13 c CA 3.411 59.858 56.329 0.196 0.000 1.744 13 c CB -2.010 40.596 42.510 0.160 0.000 1.989 13 c HN -0.340 7.932 8.230 0.069 0.000 0.491 14 L N 0.102 121.411 121.223 0.142 0.000 2.013 14 L HA -0.524 3.866 4.340 0.083 0.000 0.212 14 L C 2.490 179.411 176.870 0.085 0.000 1.073 14 L CA 3.600 58.496 54.840 0.093 0.000 0.753 14 L CB -0.910 41.185 42.059 0.060 0.000 0.890 14 L HN 0.407 8.502 8.230 0.112 0.202 0.432 15 T N -0.028 114.582 114.554 0.093 0.000 2.624 15 T HA -0.473 3.909 4.350 0.054 0.000 0.268 15 T C 1.247 176.013 174.700 0.110 0.000 1.041 15 T CA 4.997 67.145 62.100 0.080 0.000 1.159 15 T CB -0.213 68.698 68.868 0.072 0.000 0.863 15 T HN -0.293 7.923 8.240 0.090 0.078 0.434 16 Y N 2.169 122.479 120.300 0.017 0.000 2.014 16 Y HA -0.418 4.267 4.550 0.015 -0.126 0.270 16 Y C 1.768 177.681 175.900 0.022 0.000 1.145 16 Y CA 3.251 61.361 58.100 0.017 0.000 1.106 16 Y CB -0.616 37.854 38.460 0.016 0.000 0.968 16 Y HN -0.480 7.879 8.280 0.247 0.070 0.484 17 V N -3.147 116.558 119.914 -0.348 0.000 2.527 17 V HA -0.486 3.286 4.120 -0.579 0.000 0.255 17 V C 1.613 177.612 176.094 -0.158 0.000 1.081 17 V CA 2.667 64.746 62.300 -0.368 0.000 1.092 17 V CB -0.887 30.819 31.823 -0.196 0.000 0.673 17 V HN 0.138 8.268 8.190 -0.100 0.000 0.470 18 Q N -1.414 118.350 119.800 -0.059 0.000 2.297 18 Q HA 0.011 4.353 4.340 0.003 0.000 0.203 18 Q C 1.162 177.165 176.000 0.005 0.000 0.931 18 Q CA 0.590 56.394 55.803 0.002 0.000 0.885 18 Q CB 1.343 30.110 28.738 0.047 0.000 0.991 18 Q HN -0.058 8.056 8.270 -0.030 0.138 0.498 19 G N -1.506 107.294 108.800 0.000 0.000 3.268 19 G HA2 -0.000 3.963 3.960 0.006 0.000 0.233 19 G HA3 -0.000 3.970 3.960 0.018 0.000 0.233 19 G C -1.361 173.564 174.900 0.041 0.000 3.485 19 G CA -0.231 44.878 45.100 0.016 0.000 0.718 19 G HN 0.065 8.170 8.290 0.001 0.185 0.371 20 G N -0.410 108.437 108.800 0.078 0.000 2.441 20 G HA2 0.452 4.455 3.960 0.072 0.000 0.334 20 G HA3 0.452 4.511 3.960 0.146 -0.011 0.334 20 G C -1.293 173.685 174.900 0.131 0.000 1.161 20 G CA -2.372 42.794 45.100 0.110 0.000 0.935 20 G HN -0.456 7.766 8.290 0.072 0.111 0.488 21 P HA 0.190 4.657 4.420 0.079 0.000 0.218 21 P C -1.265 176.066 177.300 0.051 0.000 1.826 21 P CA -1.285 61.856 63.100 0.068 0.000 0.946 21 P CB -0.740 30.984 31.700 0.040 0.000 1.728 22 G N 0.141 108.994 108.800 0.087 0.000 3.013 22 G HA2 0.377 4.288 3.960 -0.082 0.000 0.278 22 G HA3 0.377 4.302 3.960 -0.060 0.000 0.278 22 G C -2.589 172.177 174.900 -0.223 0.000 1.353 22 G CA -1.719 43.348 45.100 -0.056 0.000 1.043 22 G HN -0.619 7.644 8.290 0.183 0.137 0.523 23 P HA 0.214 4.393 4.420 -0.402 0.000 0.281 23 P C -1.298 175.866 177.300 -0.226 0.000 1.264 23 P CA -0.797 62.000 63.100 -0.505 0.000 0.824 23 P CB 1.291 32.550 31.700 -0.736 0.000 1.092 24 S N 0.941 116.548 115.700 -0.154 0.000 2.597 24 S HA 0.093 4.518 4.470 -0.076 0.000 0.224 24 S C 0.287 174.842 174.600 -0.074 0.000 0.955 24 S CA 0.294 58.442 58.200 -0.087 0.000 0.933 24 S CB 0.211 63.377 63.200 -0.057 0.000 0.788 24 S HN 0.439 8.654 8.310 -0.157 0.000 0.488 25 G N 1.597 110.342 108.800 -0.092 0.000 2.420 25 G HA2 -0.426 3.494 3.960 -0.067 0.000 0.221 25 G HA3 -0.426 3.505 3.960 -0.049 0.000 0.221 25 G C 0.661 175.529 174.900 -0.053 0.000 1.117 25 G CA 0.233 45.295 45.100 -0.064 0.000 0.657 25 G HN -0.260 7.874 8.290 -0.133 0.076 0.512 26 E N 1.501 121.672 120.200 -0.049 0.000 2.095 26 E HA -0.398 3.939 4.350 -0.022 0.000 0.212 26 E C 1.408 177.991 176.600 -0.028 0.000 1.044 26 E CA 2.711 59.091 56.400 -0.032 0.000 0.857 26 E CB -0.767 28.915 29.700 -0.029 0.000 0.764 26 E HN 0.537 8.728 8.360 -0.053 0.137 0.462 27 c N -0.031 118.542 118.600 -0.045 0.000 2.550 27 c HA -0.247 4.322 4.570 -0.002 0.000 0.287 27 c C 2.468 176.552 174.090 -0.011 0.000 1.210 27 c CA 3.027 59.340 56.329 -0.026 0.000 1.776 27 c CB -1.983 40.487 42.510 -0.067 0.000 2.032 27 c HN 0.316 8.503 8.230 -0.071 0.000 0.439 28 c N 1.287 119.871 118.600 -0.027 0.000 2.365 28 c HA -0.446 4.124 4.570 0.000 0.000 0.269 28 c C 2.231 176.318 174.090 -0.004 0.000 1.131 28 c CA 3.478 59.798 56.329 -0.014 0.000 1.827 28 c CB -2.173 40.319 42.510 -0.031 0.000 2.131 28 c HN 0.481 8.676 8.230 -0.058 0.000 0.450 29 N N -0.405 118.290 118.700 -0.009 0.000 2.083 29 N HA -0.279 4.460 4.740 -0.003 0.000 0.190 29 N C 2.143 177.661 175.510 0.013 0.000 1.047 29 N CA 3.120 56.169 53.050 -0.001 0.000 0.845 29 N CB -0.304 38.179 38.487 -0.007 0.000 1.025 29 N HN -0.122 8.226 8.380 -0.018 0.021 0.428 30 G N 0.362 109.170 108.800 0.013 0.000 2.469 30 G HA2 -0.328 3.645 3.960 0.021 0.000 0.220 30 G HA3 -0.328 3.644 3.960 0.019 0.000 0.220 30 G C 1.670 176.595 174.900 0.041 0.000 1.136 30 G CA 2.271 47.384 45.100 0.023 0.000 0.759 30 G HN 0.503 8.691 8.290 0.004 0.104 0.562 31 V N 2.952 122.895 119.914 0.049 0.000 2.220 31 V HA -0.467 3.708 4.120 0.092 0.000 0.246 31 V C 2.190 178.351 176.094 0.113 0.000 1.049 31 V CA 3.940 66.291 62.300 0.086 0.000 1.003 31 V CB -0.732 31.144 31.823 0.088 0.000 0.634 31 V HN 0.450 8.539 8.190 0.035 0.123 0.444 32 R N -0.789 119.755 120.500 0.072 0.000 2.112 32 R HA -0.486 3.897 4.340 0.072 0.000 0.242 32 R C 2.383 178.744 176.300 0.103 0.000 1.137 32 R CA 3.844 59.983 56.100 0.065 0.000 0.944 32 R CB -0.530 29.772 30.300 0.004 0.000 0.857 32 R HN -0.280 8.016 8.270 0.042 0.000 0.435 33 D N -0.598 119.842 120.400 0.067 0.000 2.177 33 D HA -0.321 4.350 4.640 0.053 0.000 0.189 33 D C 2.347 178.693 176.300 0.075 0.000 1.002 33 D CA 3.842 57.877 54.000 0.058 0.000 0.845 33 D CB 0.100 40.923 40.800 0.037 0.000 0.960 33 D HN -0.207 8.202 8.370 0.049 -0.010 0.447 34 L N -2.143 119.126 121.223 0.076 0.000 2.079 34 L HA -0.388 3.972 4.340 0.034 0.000 0.210 34 L C 2.289 179.217 176.870 0.097 0.000 1.081 34 L CA 3.499 58.376 54.840 0.060 0.000 0.752 34 L CB -0.344 41.739 42.059 0.039 0.000 0.896 34 L HN -0.095 8.178 8.230 0.071 0.000 0.433 35 H N -1.191 117.918 119.070 0.066 0.000 2.547 35 H HA -0.108 4.529 4.556 0.135 0.000 0.272 35 H C 2.033 177.409 175.328 0.079 0.000 0.989 35 H CA 2.882 58.998 56.048 0.113 0.000 1.214 35 H CB -0.140 29.717 29.762 0.159 0.000 1.389 35 H HN 0.429 8.638 8.280 0.247 0.219 0.577 36 N N -0.876 117.943 118.700 0.198 0.000 2.432 36 N HA 0.001 4.827 4.740 0.144 0.000 0.174 36 N C 1.275 176.827 175.510 0.070 0.000 1.037 36 N CA 1.622 54.747 53.050 0.124 0.000 0.892 36 N CB 0.970 39.509 38.487 0.088 0.000 1.049 36 N HN 0.263 8.554 8.380 0.172 0.191 0.442 37 Q N -0.409 119.425 119.800 0.055 0.000 2.062 37 Q HA -0.097 4.257 4.340 0.023 0.000 0.196 37 Q C -0.073 175.934 176.000 0.012 0.000 0.967 37 Q CA 1.907 57.726 55.803 0.027 0.000 0.832 37 Q CB 1.031 29.781 28.738 0.020 0.000 0.899 37 Q HN 0.102 8.312 8.270 0.069 0.102 0.442 38 A N -1.855 120.967 122.820 0.003 0.000 2.362 38 A HA -0.069 4.245 4.320 -0.029 -0.011 0.276 38 A C -1.254 176.316 177.584 -0.023 0.000 1.153 38 A CA 0.204 52.223 52.037 -0.030 0.000 0.813 38 A CB 0.188 19.146 19.000 -0.070 0.000 1.081 38 A HN 0.106 8.147 8.150 0.015 0.118 0.507 39 Q N 3.867 123.655 119.800 -0.021 0.000 2.581 39 Q HA 0.106 4.452 4.340 0.009 0.000 0.222 39 Q C 0.997 176.984 176.000 -0.022 0.000 0.904 39 Q CA 1.449 57.246 55.803 -0.009 0.000 0.923 39 Q CB 2.189 30.925 28.738 -0.002 0.000 1.117 39 Q HN 0.605 9.219 8.270 -0.026 -0.360 0.618 40 S N -0.739 114.940 115.700 -0.035 0.000 2.578 40 S HA 0.254 4.696 4.470 -0.048 0.000 0.301 40 S C 0.879 175.451 174.600 -0.047 0.000 1.091 40 S CA -1.628 56.543 58.200 -0.048 0.000 1.032 40 S CB 1.980 65.143 63.200 -0.061 0.000 1.064 40 S HN 0.029 8.636 8.310 -0.034 -0.317 0.508 41 S N 4.177 119.852 115.700 -0.042 0.000 2.461 41 S HA -0.463 3.999 4.470 -0.013 0.000 0.266 41 S C 1.926 176.502 174.600 -0.041 0.000 1.138 41 S CA 4.098 62.281 58.200 -0.028 0.000 1.146 41 S CB -0.456 62.732 63.200 -0.021 0.000 1.042 41 S HN 0.673 8.952 8.310 -0.052 0.000 0.448 42 G N -0.683 108.092 108.800 -0.041 0.000 2.442 42 G HA2 -0.239 3.700 3.960 -0.034 0.000 0.219 42 G HA3 -0.239 3.700 3.960 -0.035 0.000 0.219 42 G C 1.129 176.003 174.900 -0.044 0.000 1.141 42 G CA 2.025 47.102 45.100 -0.038 0.000 0.763 42 G HN 0.216 8.461 8.290 -0.044 0.019 0.554 43 D N 0.707 121.077 120.400 -0.049 0.000 2.120 43 D HA -0.155 4.459 4.640 -0.044 0.000 0.202 43 D C 1.921 178.175 176.300 -0.076 0.000 0.972 43 D CA 2.083 56.051 54.000 -0.052 0.000 0.837 43 D CB -0.652 40.121 40.800 -0.044 0.000 0.989 43 D HN -0.111 8.230 8.370 -0.049 0.000 0.469 44 R N 0.189 120.629 120.500 -0.100 0.000 2.097 44 R HA -0.440 3.778 4.340 -0.202 0.000 0.236 44 R C 2.334 178.545 176.300 -0.148 0.000 1.135 44 R CA 3.215 59.213 56.100 -0.170 0.000 0.934 44 R CB -0.365 29.820 30.300 -0.193 0.000 0.846 44 R HN -0.903 7.317 8.270 -0.084 0.000 0.431 45 Q N -2.336 117.403 119.800 -0.101 0.000 1.968 45 Q HA -0.371 3.924 4.340 -0.074 0.000 0.216 45 Q C 2.393 178.352 176.000 -0.069 0.000 1.037 45 Q CA 3.378 59.138 55.803 -0.072 0.000 0.889 45 Q CB -0.654 28.057 28.738 -0.044 0.000 0.998 45 Q HN 0.427 8.535 8.270 -0.084 0.112 0.417 46 T N 1.496 116.016 114.554 -0.057 0.000 2.592 46 T HA -0.411 3.917 4.350 -0.037 0.000 0.267 46 T C 2.026 176.693 174.700 -0.056 0.000 1.060 46 T CA 4.623 66.695 62.100 -0.047 0.000 1.167 46 T CB -0.452 68.392 68.868 -0.039 0.000 0.863 46 T HN -0.404 7.804 8.240 -0.053 0.000 0.431 47 V N 1.483 121.353 119.914 -0.073 0.000 2.255 47 V HA -0.484 3.601 4.120 -0.058 0.000 0.247 47 V C 1.455 177.490 176.094 -0.098 0.000 1.051 47 V CA 5.277 67.528 62.300 -0.082 0.000 1.018 47 V CB -0.281 31.481 31.823 -0.102 0.000 0.641 47 V HN -0.680 7.464 8.190 -0.077 0.000 0.445 48 c N 0.436 118.951 118.600 -0.142 0.000 2.388 48 c HA -0.554 3.922 4.570 -0.156 0.000 0.277 48 c C 1.761 175.809 174.090 -0.071 0.000 1.210 48 c CA 4.403 60.647 56.329 -0.142 0.000 1.743 48 c CB -1.903 40.506 42.510 -0.168 0.000 2.047 48 c HN 0.768 8.785 8.230 -0.163 0.115 0.458 49 N N -0.563 118.103 118.700 -0.057 0.000 2.094 49 N HA -0.329 4.396 4.740 -0.025 0.000 0.191 49 N C 2.484 177.979 175.510 -0.026 0.000 1.023 49 N CA 3.070 56.100 53.050 -0.033 0.000 0.857 49 N CB -1.079 37.390 38.487 -0.030 0.000 1.013 49 N HN 0.368 8.707 8.380 -0.067 0.000 0.426 50 c N -0.311 118.270 118.600 -0.031 0.000 2.489 50 c HA -0.225 4.337 4.570 -0.014 0.000 0.279 50 c C 1.922 176.003 174.090 -0.014 0.000 1.266 50 c CA 4.096 60.413 56.329 -0.020 0.000 1.707 50 c CB -1.420 41.077 42.510 -0.022 0.000 2.059 50 c HN -0.139 7.963 8.230 -0.041 0.103 0.481 51 L N 0.798 122.009 121.223 -0.020 0.000 2.079 51 L HA -0.493 3.849 4.340 0.004 0.000 0.210 51 L C 1.361 178.233 176.870 0.002 0.000 1.081 51 L CA 4.074 58.910 54.840 -0.006 0.000 0.752 51 L CB -0.386 41.664 42.059 -0.014 0.000 0.896 51 L HN 0.711 8.814 8.230 -0.035 0.107 0.433 52 K N -0.666 119.730 120.400 -0.006 0.000 1.985 52 K HA -0.223 4.332 4.320 0.008 -0.229 0.210 52 K C 2.480 179.081 176.600 0.002 0.000 1.047 52 K CA 3.359 59.646 56.287 0.001 0.000 0.932 52 K CB -0.243 32.254 32.500 -0.005 0.000 0.716 52 K HN 0.578 8.695 8.250 -0.019 0.121 0.439 53 G N -1.346 107.453 108.800 -0.003 0.000 2.649 53 G HA2 -0.412 3.548 3.960 -0.001 0.000 0.220 53 G HA3 -0.412 3.576 3.960 -0.002 -0.029 0.220 53 G C 1.553 176.456 174.900 0.005 0.000 1.189 53 G CA 2.485 47.584 45.100 -0.000 0.000 0.777 53 G HN 0.167 8.276 8.290 -0.008 0.176 0.602 54 I N 1.337 121.912 120.570 0.007 0.000 2.142 54 I HA -0.533 3.645 4.170 0.013 0.000 0.240 54 I C 1.898 178.024 176.117 0.015 0.000 1.078 54 I CA 2.920 64.228 61.300 0.013 0.000 1.343 54 I CB -0.595 37.415 38.000 0.018 0.000 1.046 54 I HN 0.047 8.260 8.210 0.005 0.000 0.405 55 A N -0.332 122.497 122.820 0.014 0.000 1.971 55 A HA -0.411 3.917 4.320 0.013 0.000 0.222 55 A C 2.304 179.892 177.584 0.006 0.000 1.182 55 A CA 3.049 55.093 52.037 0.012 0.000 0.649 55 A CB -0.344 18.663 19.000 0.013 0.000 0.818 55 A HN 0.106 8.219 8.150 0.014 0.046 0.458 56 R N -2.994 117.510 120.500 0.005 0.000 2.062 56 R HA -0.211 4.127 4.340 -0.003 0.000 0.229 56 R C 2.611 178.915 176.300 0.006 0.000 1.128 56 R CA 2.074 58.175 56.100 0.002 0.000 0.960 56 R CB 0.506 30.807 30.300 0.001 0.000 0.855 56 R HN 0.215 8.466 8.270 0.006 0.023 0.432 57 G N -1.097 107.710 108.800 0.011 0.000 3.452 57 G HA2 0.038 4.008 3.960 0.017 0.000 0.258 57 G HA3 0.038 4.007 3.960 0.016 0.000 0.258 57 G C -1.006 173.911 174.900 0.028 0.000 1.305 57 G CA -0.191 44.919 45.100 0.017 0.000 1.514 57 G HN 0.068 8.171 8.290 0.010 0.193 0.593 58 I N -2.451 118.138 120.570 0.032 0.000 3.730 58 I HA 0.118 4.324 4.170 0.059 0.000 0.273 58 I C -0.504 175.667 176.117 0.091 0.000 1.166 58 I CA -1.981 59.352 61.300 0.056 0.000 1.156 58 I CB 1.698 39.724 38.000 0.043 0.000 1.385 58 I HN -0.612 7.485 8.210 0.021 0.125 0.486 59 H N 2.190 121.256 119.070 -0.006 0.000 2.296 59 H HA -0.038 4.515 4.556 -0.005 0.000 0.328 59 H C 0.147 175.468 175.328 -0.011 0.000 1.162 59 H CA 1.229 57.272 56.048 -0.007 0.000 1.717 59 H CB 1.020 30.778 29.762 -0.007 0.000 1.514 59 H HN 0.385 8.762 8.280 0.162 0.000 0.621 60 N N 0.815 119.486 118.700 -0.048 0.000 2.765 60 N HA 0.056 4.720 4.740 -0.128 0.000 0.277 60 N C -0.453 175.036 175.510 -0.035 0.000 1.750 60 N CA -1.122 51.868 53.050 -0.100 0.000 0.827 60 N CB 0.261 38.669 38.487 -0.133 0.000 1.200 60 N HN -0.015 8.446 8.380 0.136 0.000 0.494 61 L N 3.219 124.424 121.223 -0.029 0.000 2.769 61 L HA -0.309 4.127 4.340 -0.042 -0.120 0.293 61 L C -1.030 175.807 176.870 -0.054 0.000 1.224 61 L CA 1.195 56.012 54.840 -0.039 0.000 0.906 61 L CB -0.128 41.914 42.059 -0.028 0.000 1.193 61 L HN -0.111 8.103 8.230 -0.027 0.000 0.488 62 N N 6.388 125.039 118.700 -0.082 0.000 2.678 62 N HA 0.126 4.831 4.740 -0.059 0.000 0.231 62 N C 0.526 175.980 175.510 -0.093 0.000 1.038 62 N CA -1.071 51.929 53.050 -0.084 0.000 0.932 62 N CB 0.905 39.334 38.487 -0.098 0.000 1.176 62 N HN 0.342 8.540 8.380 -0.108 0.118 0.511 63 L N 3.282 124.470 121.223 -0.058 0.000 2.201 63 L HA -0.631 3.689 4.340 -0.033 0.000 0.233 63 L C 1.422 178.265 176.870 -0.044 0.000 1.115 63 L CA 3.644 58.460 54.840 -0.040 0.000 0.840 63 L CB -1.592 40.452 42.059 -0.024 0.000 0.924 63 L HN -0.104 8.098 8.230 -0.047 0.000 0.450 64 N N -1.299 117.371 118.700 -0.050 0.000 2.005 64 N HA -0.468 4.266 4.740 -0.011 0.000 0.199 64 N C 1.683 177.162 175.510 -0.051 0.000 1.054 64 N CA 3.309 56.338 53.050 -0.036 0.000 0.864 64 N CB -0.666 37.801 38.487 -0.033 0.000 1.063 64 N HN -0.031 8.301 8.380 -0.049 0.018 0.428 65 N N 0.446 119.041 118.700 -0.176 0.000 2.073 65 N HA -0.430 4.135 4.740 -0.291 0.000 0.199 65 N C 2.368 177.808 175.510 -0.116 0.000 1.023 65 N CA 3.156 55.938 53.050 -0.446 0.000 0.880 65 N CB -0.779 37.116 38.487 -0.987 0.000 1.052 65 N HN -0.276 7.988 8.380 -0.194 0.000 0.449 66 A N -0.263 122.497 122.820 -0.101 0.000 1.835 66 A HA -0.180 4.186 4.320 0.078 0.000 0.215 66 A C 1.499 179.124 177.584 0.068 0.000 1.199 66 A CA 2.556 54.608 52.037 0.024 0.000 0.615 66 A CB -0.661 18.339 19.000 0.001 0.000 0.838 66 A HN -0.743 7.313 8.150 -0.157 -0.000 0.444 67 A N -1.708 121.136 122.820 0.040 0.000 1.948 67 A HA -0.457 3.890 4.320 0.045 0.000 0.220 67 A C 1.560 179.178 177.584 0.057 0.000 1.177 67 A CA 2.698 54.761 52.037 0.042 0.000 0.636 67 A CB -0.475 18.538 19.000 0.023 0.000 0.815 67 A HN 0.008 8.166 8.150 0.014 0.000 0.449 68 S N -0.977 114.768 115.700 0.075 0.000 2.359 68 S HA -0.393 4.119 4.470 0.070 0.000 0.223 68 S C 1.950 176.617 174.600 0.112 0.000 1.039 68 S CA 3.454 61.715 58.200 0.102 0.000 1.042 68 S CB 0.070 63.366 63.200 0.161 0.000 0.915 68 S HN 0.085 8.311 8.310 0.064 0.122 0.439 69 I N 1.805 122.472 120.570 0.162 0.000 2.064 69 I HA -0.253 3.979 4.170 0.105 0.000 0.234 69 I C -0.587 175.569 176.117 0.066 0.000 1.019 69 I CA 4.212 65.587 61.300 0.125 0.000 1.301 69 I CB -3.498 34.603 38.000 0.169 0.000 1.017 69 I HN -0.032 8.217 8.210 0.204 0.083 0.392 70 P HA -0.343 4.073 4.420 -0.006 0.000 0.216 70 P C 2.033 179.330 177.300 -0.005 0.000 1.157 70 P CA 3.262 66.368 63.100 0.009 0.000 0.880 70 P CB -0.491 31.207 31.700 -0.004 0.000 0.791 71 S N -1.322 114.384 115.700 0.009 0.000 2.381 71 S HA -0.384 4.083 4.470 -0.006 0.000 0.230 71 S C 1.972 176.573 174.600 0.002 0.000 1.052 71 S CA 3.355 61.558 58.200 0.005 0.000 1.068 71 S CB 0.018 63.230 63.200 0.019 0.000 0.918 71 S HN -0.253 8.071 8.310 0.023 0.000 0.448 72 K N -1.609 118.798 120.400 0.011 0.000 2.276 72 K HA 0.163 4.482 4.320 -0.002 0.000 0.198 72 K C 1.251 177.845 176.600 -0.010 0.000 1.052 72 K CA 1.021 57.310 56.287 0.003 0.000 0.984 72 K CB 0.499 33.008 32.500 0.014 0.000 0.836 72 K HN -0.030 8.235 8.250 0.025 0.000 0.490 73 c N -2.182 116.412 118.600 -0.009 0.000 2.432 73 c HA -0.159 4.397 4.570 -0.024 0.000 0.280 73 c C -1.059 173.010 174.090 -0.035 0.000 1.353 73 c CA 1.012 57.328 56.329 -0.021 0.000 1.766 73 c CB -0.333 42.170 42.510 -0.011 0.000 1.924 73 c HN 0.277 8.509 8.230 0.003 0.000 0.509 74 N N -3.274 115.402 118.700 -0.040 0.000 2.791 74 N HA -0.371 4.380 4.740 -0.049 -0.040 0.250 74 N C -1.763 173.691 175.510 -0.094 0.000 1.082 74 N CA 0.904 53.921 53.050 -0.054 0.000 0.680 74 N CB -2.145 36.318 38.487 -0.040 0.000 0.918 74 N HN 0.241 8.567 8.380 -0.030 0.036 0.555 75 V N -1.955 117.883 119.914 -0.126 0.000 2.982 75 V HA 0.045 3.988 4.120 -0.296 0.000 0.368 75 V C -1.543 174.388 176.094 -0.271 0.000 1.350 75 V CA -2.434 59.705 62.300 -0.269 0.000 1.251 75 V CB -1.274 30.372 31.823 -0.294 0.000 1.284 75 V HN -0.701 7.435 8.190 -0.091 0.000 0.533 76 N N -0.542 118.071 118.700 -0.144 0.000 3.046 76 N HA -0.372 4.326 4.740 -0.071 0.000 0.301 76 N C -1.372 174.093 175.510 -0.076 0.000 1.069 76 N CA 1.012 54.009 53.050 -0.088 0.000 0.855 76 N CB -0.742 37.711 38.487 -0.057 0.000 0.940 76 N HN 0.065 8.286 8.380 -0.118 0.088 0.623 77 V N 0.953 120.800 119.914 -0.111 0.000 3.114 77 V HA 0.239 4.288 4.120 -0.119 0.000 0.308 77 V C -2.009 173.940 176.094 -0.241 0.000 1.168 77 V CA -3.706 58.480 62.300 -0.190 0.000 1.015 77 V CB 2.055 33.729 31.823 -0.249 0.000 1.050 77 V HN -0.533 7.589 8.190 -0.114 0.000 0.433 78 P HA -0.106 4.267 4.420 -0.079 0.000 0.216 78 P C -1.435 175.797 177.300 -0.114 0.000 1.154 78 P CA 1.624 64.638 63.100 -0.143 0.000 0.865 78 P CB 0.235 31.908 31.700 -0.045 0.000 0.789 79 Y N -4.668 115.669 120.300 0.062 0.000 2.376 79 Y HA 0.134 4.708 4.550 0.039 0.000 0.325 79 Y C -1.407 174.535 175.900 0.069 0.000 1.199 79 Y CA -1.269 56.862 58.100 0.053 0.000 1.206 79 Y CB 0.789 39.271 38.460 0.038 0.000 1.229 79 Y HN -0.453 7.135 8.280 -1.153 0.000 0.480 80 T N -1.604 113.100 114.554 0.251 0.000 3.172 80 T HA 0.004 4.484 4.350 0.218 0.000 0.320 80 T C -0.507 174.282 174.700 0.148 0.000 1.085 80 T CA -1.624 60.584 62.100 0.180 0.000 1.052 80 T CB 2.684 71.610 68.868 0.098 0.000 1.107 80 T HN -0.034 8.348 8.240 0.236 0.000 0.458 81 I N 4.953 125.606 120.570 0.139 0.000 3.841 81 I HA -0.343 3.877 4.170 0.083 0.000 0.304 81 I C -1.901 174.249 176.117 0.056 0.000 1.204 81 I CA 1.045 62.400 61.300 0.092 0.000 1.746 81 I CB -0.739 37.321 38.000 0.100 0.000 1.588 81 I HN 0.300 8.607 8.210 0.162 0.000 0.744 82 S N 6.420 122.151 115.700 0.052 0.000 2.599 82 S HA 0.462 4.943 4.470 0.018 0.000 0.294 82 S C -1.177 173.436 174.600 0.022 0.000 1.094 82 S CA -3.328 54.891 58.200 0.030 0.000 0.931 82 S CB 2.421 65.642 63.200 0.034 0.000 1.093 82 S HN -0.843 7.507 8.310 0.066 0.000 0.488 83 P HA -0.077 4.346 4.420 0.007 0.000 0.216 83 P C -1.178 176.128 177.300 0.010 0.000 1.150 83 P CA 1.701 64.805 63.100 0.007 0.000 0.837 83 P CB 0.319 32.019 31.700 -0.001 0.000 0.786 84 D N -0.537 119.871 120.400 0.013 0.000 2.514 84 D HA 0.127 4.776 4.640 0.014 0.000 0.267 84 D C -1.350 174.967 176.300 0.029 0.000 1.165 84 D CA -1.069 52.941 54.000 0.016 0.000 0.958 84 D CB -0.955 39.851 40.800 0.010 0.000 0.992 84 D HN 0.050 8.427 8.370 0.012 0.000 0.506 85 I N 1.594 122.186 120.570 0.037 0.000 3.062 85 I HA 0.087 4.299 4.170 0.070 0.000 0.318 85 I C -0.340 175.812 176.117 0.059 0.000 1.026 85 I CA -1.152 60.185 61.300 0.062 0.000 1.096 85 I CB 1.722 39.767 38.000 0.076 0.000 1.348 85 I HN -0.727 7.500 8.210 0.029 0.000 0.543 86 D N 0.829 121.279 120.400 0.084 0.000 2.434 86 D HA 0.053 4.725 4.640 0.053 0.000 0.232 86 D C 0.895 177.241 176.300 0.077 0.000 1.166 86 D CA -0.032 54.013 54.000 0.074 0.000 0.830 86 D CB -0.319 40.530 40.800 0.082 0.000 0.960 86 D HN 0.319 8.759 8.370 0.117 0.000 0.497 87 c N -1.872 116.762 118.600 0.056 0.000 2.399 87 c HA -0.361 4.212 4.570 0.005 0.000 0.282 87 c C 1.644 175.745 174.090 0.019 0.000 1.227 87 c CA 1.305 57.644 56.329 0.017 0.000 1.827 87 c CB -1.755 40.748 42.510 -0.011 0.000 2.068 87 c HN 0.590 8.709 8.230 0.054 0.144 0.500 88 S N -0.733 114.984 115.700 0.028 0.000 2.389 88 S HA -0.410 4.071 4.470 0.017 0.000 0.229 88 S C 1.187 175.808 174.600 0.035 0.000 1.048 88 S CA 3.127 61.344 58.200 0.027 0.000 1.117 88 S CB 0.057 63.275 63.200 0.031 0.000 1.020 88 S HN 0.231 8.496 8.310 0.032 0.065 0.430 89 R N -3.811 116.723 120.500 0.057 0.000 2.276 89 R HA 0.189 4.566 4.340 0.061 0.000 0.195 89 R C 0.077 176.445 176.300 0.114 0.000 0.908 89 R CA 0.401 56.549 56.100 0.080 0.000 1.083 89 R CB 0.840 31.195 30.300 0.092 0.000 1.182 89 R HN -0.684 7.623 8.270 0.062 0.000 0.608 90 I N -1.671 118.977 120.570 0.130 0.000 6.679 90 I HA -0.471 3.894 4.170 0.184 -0.084 0.126 90 I C -1.821 174.444 176.117 0.247 0.000 1.811 90 I CA 1.047 62.454 61.300 0.179 0.000 2.117 90 I CB -2.551 35.552 38.000 0.172 0.000 3.492 90 I HN -0.421 8.035 8.210 0.110 -0.180 0.193 91 Y N 0.000 120.324 120.300 0.040 0.000 2.660 91 Y HA 0.000 4.565 4.550 0.025 0.000 0.201 91 Y CA 0.000 58.115 58.100 0.026 0.000 1.940 91 Y CB 0.000 38.473 38.460 0.021 0.000 1.050 91 Y HN 0.000 8.392 8.280 0.186 0.000 0.758