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 1lip_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 4.337 4.340 -0.006 0.000 0.249 1 L C 0.000 176.867 176.870 -0.005 0.000 1.165 1 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 1 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 2 N N -2.428 116.267 118.700 -0.009 0.000 2.211 2 N HA 0.156 4.895 4.740 -0.001 0.000 0.216 2 N C 0.751 176.253 175.510 -0.014 0.000 1.240 2 N CA 0.270 53.316 53.050 -0.006 0.000 0.895 2 N CB 1.685 40.170 38.487 -0.003 0.000 1.102 2 N HN 0.193 8.565 8.380 -0.014 0.000 0.498 3 c N 1.043 119.629 118.600 -0.023 0.000 2.403 3 c HA -0.249 4.296 4.570 -0.042 0.000 0.279 3 c C 2.087 176.167 174.090 -0.018 0.000 1.269 3 c CA 3.004 59.315 56.329 -0.030 0.000 1.774 3 c CB -1.487 41.004 42.510 -0.032 0.000 1.993 3 c HN -0.280 7.936 8.230 -0.022 0.000 0.496 4 G N -1.624 107.170 108.800 -0.011 0.000 2.414 4 G HA2 -0.389 3.696 3.960 -0.006 0.000 0.215 4 G HA3 -0.389 3.569 3.960 -0.004 0.000 0.215 4 G C 0.824 175.723 174.900 -0.001 0.000 1.188 4 G CA 2.071 47.168 45.100 -0.005 0.000 0.783 4 G HN 0.262 8.524 8.290 -0.011 0.022 0.537 5 Q N 1.338 121.139 119.800 0.001 0.000 1.967 5 Q HA -0.279 4.065 4.340 0.008 0.000 0.202 5 Q C 2.435 178.441 176.000 0.010 0.000 0.985 5 Q CA 2.935 58.742 55.803 0.007 0.000 0.839 5 Q CB -0.255 28.489 28.738 0.011 0.000 0.906 5 Q HN -0.360 7.910 8.270 0.000 0.000 0.423 6 V N -0.936 118.983 119.914 0.008 0.000 2.311 6 V HA -0.580 3.556 4.120 0.026 0.000 0.256 6 V C 1.632 177.731 176.094 0.008 0.000 1.077 6 V CA 4.619 66.925 62.300 0.010 0.000 1.067 6 V CB -0.460 31.356 31.823 -0.011 0.000 0.659 6 V HN -0.054 8.139 8.190 0.005 0.000 0.451 7 D N -1.384 119.016 120.400 -0.000 0.000 2.084 7 D HA -0.342 4.300 4.640 0.002 0.000 0.194 7 D C 2.040 178.346 176.300 0.011 0.000 0.990 7 D CA 3.382 57.384 54.000 0.002 0.000 0.826 7 D CB -0.487 40.311 40.800 -0.003 0.000 0.971 7 D HN -0.248 8.012 8.370 -0.005 0.107 0.453 8 S N -0.400 115.306 115.700 0.010 0.000 2.400 8 S HA -0.248 4.228 4.470 0.011 0.000 0.232 8 S C 1.802 176.413 174.600 0.017 0.000 1.025 8 S CA 2.897 61.105 58.200 0.012 0.000 0.993 8 S CB -0.060 63.146 63.200 0.010 0.000 0.808 8 S HN -0.379 7.875 8.310 0.007 0.061 0.478 9 K N -2.779 117.634 120.400 0.021 0.000 2.361 9 K HA 0.126 4.460 4.320 0.024 0.000 0.194 9 K C 0.908 177.530 176.600 0.037 0.000 1.032 9 K CA 0.402 56.705 56.287 0.027 0.000 1.048 9 K CB 0.452 32.969 32.500 0.029 0.000 0.842 9 K HN -0.263 7.881 8.250 0.020 0.117 0.526 10 M N -3.180 116.443 119.600 0.038 0.000 2.465 10 M HA 0.121 4.639 4.480 0.063 0.000 0.249 10 M C 0.494 176.823 176.300 0.048 0.000 1.130 10 M CA 0.685 56.015 55.300 0.051 0.000 1.067 10 M CB 0.617 33.245 32.600 0.047 0.000 1.394 10 M HN -0.142 8.045 8.290 0.029 0.121 0.483 11 K N -1.990 118.431 120.400 0.035 0.000 2.228 11 K HA 0.107 4.447 4.320 0.033 0.000 0.202 11 K C 0.102 176.724 176.600 0.038 0.000 1.051 11 K CA 2.336 58.642 56.287 0.032 0.000 0.960 11 K CB -1.288 31.225 32.500 0.021 0.000 0.743 11 K HN -0.146 8.079 8.250 0.030 0.043 0.458 12 P HA 0.151 4.594 4.420 0.039 0.000 0.230 12 P C -0.635 176.706 177.300 0.069 0.000 1.168 12 P CA 1.179 64.305 63.100 0.044 0.000 0.793 12 P CB -0.058 31.662 31.700 0.033 0.000 0.851 13 c N -3.775 114.875 118.600 0.083 0.000 2.491 13 c HA -0.071 4.590 4.570 0.153 0.000 0.277 13 c C 1.999 176.188 174.090 0.166 0.000 1.455 13 c CA 2.011 58.426 56.329 0.143 0.000 1.758 13 c CB -1.861 40.734 42.510 0.143 0.000 1.745 13 c HN -0.101 8.038 8.230 0.069 0.132 0.558 14 L N -0.478 120.804 121.223 0.099 0.000 2.056 14 L HA -0.326 4.049 4.340 0.058 0.000 0.207 14 L C 1.817 178.723 176.870 0.060 0.000 1.078 14 L CA 3.402 58.281 54.840 0.066 0.000 0.749 14 L CB -0.546 41.540 42.059 0.044 0.000 0.901 14 L HN -0.627 7.458 8.230 0.079 0.192 0.433 15 T N -1.298 113.301 114.554 0.074 0.000 2.849 15 T HA -0.418 3.956 4.350 0.040 0.000 0.270 15 T C 0.800 175.558 174.700 0.096 0.000 1.066 15 T CA 4.138 66.279 62.100 0.067 0.000 1.130 15 T CB -0.595 68.314 68.868 0.068 0.000 0.864 15 T HN -0.352 7.933 8.240 0.075 0.000 0.481 16 Y N 2.514 122.823 120.300 0.015 0.000 2.186 16 Y HA 0.170 4.934 4.550 0.013 -0.206 0.286 16 Y C 2.071 177.981 175.900 0.017 0.000 1.109 16 Y CA 1.718 59.827 58.100 0.015 0.000 1.099 16 Y CB 0.692 39.161 38.460 0.014 0.000 1.030 16 Y HN -0.829 7.440 8.280 0.231 0.149 0.495 17 V N -1.561 118.047 119.914 -0.510 0.000 2.636 17 V HA -0.504 3.025 4.120 -0.986 0.000 0.258 17 V C 1.099 177.012 176.094 -0.302 0.000 1.092 17 V CA 3.243 65.215 62.300 -0.547 0.000 1.110 17 V CB -1.124 30.625 31.823 -0.123 0.000 0.685 17 V HN -0.155 8.090 8.190 0.091 0.000 0.481 18 Q N -1.585 118.113 119.800 -0.169 0.000 2.532 18 Q HA 0.119 4.400 4.340 -0.098 0.000 0.247 18 Q C 1.756 177.715 176.000 -0.068 0.000 0.872 18 Q CA 0.630 56.379 55.803 -0.089 0.000 0.963 18 Q CB 1.520 30.243 28.738 -0.025 0.000 1.159 18 Q HN -0.161 7.990 8.270 -0.123 0.045 0.598 19 G N -0.671 108.103 108.800 -0.043 0.000 2.440 19 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.218 19 G HA3 -0.259 3.872 3.960 0.011 -0.165 0.218 19 G C 0.163 175.046 174.900 -0.027 0.000 1.154 19 G CA 0.733 45.825 45.100 -0.013 0.000 0.767 19 G HN -0.485 7.680 8.290 -0.033 0.105 0.552 20 G N -0.986 107.775 108.800 -0.066 0.000 2.697 20 G HA2 -0.176 3.714 3.960 -0.117 0.000 0.200 20 G HA3 -0.176 3.767 3.960 -0.028 0.000 0.200 20 G C -2.533 172.381 174.900 0.023 0.000 1.106 20 G CA -0.305 44.761 45.100 -0.057 0.000 0.748 20 G HN -0.127 7.990 8.290 -0.109 0.108 0.503 21 P HA 0.180 4.666 4.420 0.110 0.000 0.281 21 P C -1.257 176.200 177.300 0.260 0.000 1.252 21 P CA -0.469 62.706 63.100 0.126 0.000 0.778 21 P CB 0.183 31.931 31.700 0.080 0.000 0.895 22 G N 0.983 109.940 108.800 0.262 0.000 2.315 22 G HA2 -0.138 3.844 3.960 0.038 0.000 0.296 22 G HA3 -0.138 4.013 3.960 0.318 0.000 0.296 22 G C -2.835 172.099 174.900 0.056 0.000 1.289 22 G CA -0.523 44.691 45.100 0.191 0.000 0.996 22 G HN -0.231 8.169 8.290 0.183 0.000 0.487 23 P HA 0.235 4.086 4.420 -0.947 0.000 0.279 23 P C -0.649 176.472 177.300 -0.299 0.000 1.282 23 P CA -0.693 61.892 63.100 -0.858 0.000 0.788 23 P CB 1.302 32.316 31.700 -1.144 0.000 1.139 24 S N -1.884 113.687 115.700 -0.215 0.000 2.634 24 S HA -0.007 4.416 4.470 -0.078 0.000 0.221 24 S C 1.285 175.825 174.600 -0.100 0.000 0.952 24 S CA -0.072 58.066 58.200 -0.104 0.000 0.930 24 S CB 0.418 63.585 63.200 -0.055 0.000 0.780 24 S HN 0.255 8.418 8.310 -0.245 0.000 0.498 25 G N 2.476 111.191 108.800 -0.140 0.000 2.640 25 G HA2 -0.399 3.493 3.960 -0.113 0.000 0.226 25 G HA3 -0.399 3.515 3.960 -0.076 0.000 0.226 25 G C 0.567 175.417 174.900 -0.084 0.000 1.222 25 G CA 1.382 46.421 45.100 -0.102 0.000 0.729 25 G HN 0.101 8.174 8.290 -0.211 0.091 0.516 26 E N 0.993 121.153 120.200 -0.066 0.000 2.333 26 E HA -0.283 4.177 4.350 -0.033 -0.130 0.198 26 E C 1.769 178.343 176.600 -0.043 0.000 1.007 26 E CA 2.356 58.731 56.400 -0.042 0.000 0.845 26 E CB -0.715 28.970 29.700 -0.026 0.000 0.766 26 E HN -0.348 7.876 8.360 -0.065 0.098 0.507 27 c N -1.841 116.711 118.600 -0.079 0.000 2.473 27 c HA -0.022 4.537 4.570 -0.017 0.000 0.279 27 c C 2.447 176.510 174.090 -0.046 0.000 1.250 27 c CA 3.436 59.725 56.329 -0.066 0.000 1.713 27 c CB -1.548 40.864 42.510 -0.164 0.000 2.066 27 c HN 0.200 8.312 8.230 -0.115 0.050 0.474 28 c N 0.977 119.527 118.600 -0.084 0.000 2.435 28 c HA -0.329 4.223 4.570 -0.029 0.000 0.279 28 c C 1.595 175.663 174.090 -0.038 0.000 1.321 28 c CA 2.857 59.153 56.329 -0.056 0.000 1.752 28 c CB -1.128 41.334 42.510 -0.080 0.000 1.959 28 c HN 0.299 8.449 8.230 -0.133 0.000 0.500 29 N N 2.473 121.151 118.700 -0.038 0.000 2.396 29 N HA -0.128 4.594 4.740 -0.030 0.000 0.180 29 N C 2.097 177.609 175.510 0.004 0.000 1.028 29 N CA 2.250 55.286 53.050 -0.022 0.000 0.893 29 N CB -0.894 37.578 38.487 -0.024 0.000 0.967 29 N HN 0.157 8.494 8.380 -0.050 0.013 0.440 30 G N 0.863 109.670 108.800 0.012 0.000 2.404 30 G HA2 -0.193 3.787 3.960 0.034 0.000 0.214 30 G HA3 -0.193 3.816 3.960 0.036 -0.028 0.214 30 G C 1.234 176.177 174.900 0.072 0.000 1.189 30 G CA 1.923 47.045 45.100 0.037 0.000 0.789 30 G HN -0.160 7.883 8.290 -0.002 0.246 0.533 31 V N 2.646 122.611 119.914 0.085 0.000 2.407 31 V HA -0.394 3.847 4.120 0.201 0.000 0.248 31 V C 1.972 178.163 176.094 0.161 0.000 1.055 31 V CA 2.894 65.286 62.300 0.153 0.000 1.049 31 V CB -1.093 30.816 31.823 0.144 0.000 0.662 31 V HN -0.113 8.113 8.190 0.059 0.000 0.455 32 R N -0.289 120.252 120.500 0.069 0.000 2.120 32 R HA -0.313 4.029 4.340 0.004 0.000 0.234 32 R C 1.711 178.082 176.300 0.119 0.000 1.123 32 R CA 3.543 59.665 56.100 0.037 0.000 0.975 32 R CB -0.484 29.784 30.300 -0.054 0.000 0.866 32 R HN -0.083 8.127 8.270 0.031 0.079 0.446 33 D N -0.032 120.421 120.400 0.090 0.000 2.104 33 D HA -0.260 4.421 4.640 0.068 0.000 0.194 33 D C 2.368 178.737 176.300 0.114 0.000 0.994 33 D CA 3.348 57.398 54.000 0.083 0.000 0.830 33 D CB -0.401 40.434 40.800 0.059 0.000 0.959 33 D HN -0.363 7.806 8.370 0.070 0.243 0.452 34 L N -1.847 119.465 121.223 0.148 0.000 2.042 34 L HA -0.399 4.009 4.340 0.113 0.000 0.210 34 L C 2.262 179.234 176.870 0.169 0.000 1.076 34 L CA 3.156 58.095 54.840 0.165 0.000 0.749 34 L CB -0.724 41.489 42.059 0.258 0.000 0.893 34 L HN -0.368 7.866 8.230 0.154 0.088 0.432 35 H N -1.030 118.093 119.070 0.088 0.000 2.357 35 H HA -0.408 4.184 4.556 0.061 0.000 0.296 35 H C 2.144 177.498 175.328 0.043 0.000 1.108 35 H CA 4.317 60.397 56.048 0.054 0.000 1.273 35 H CB 0.008 29.782 29.762 0.021 0.000 1.367 35 H HN -0.168 8.223 8.280 0.333 0.090 0.498 36 N N -3.428 115.369 118.700 0.162 0.000 2.354 36 N HA -0.093 4.698 4.740 0.086 0.000 0.179 36 N C 1.376 176.921 175.510 0.058 0.000 1.021 36 N CA 1.730 54.834 53.050 0.091 0.000 0.887 36 N CB 0.061 38.592 38.487 0.073 0.000 0.974 36 N HN -0.343 8.045 8.380 0.178 0.099 0.437 37 Q N -0.509 119.328 119.800 0.061 0.000 1.937 37 Q HA -0.073 4.286 4.340 0.032 0.000 0.198 37 Q C 0.202 176.219 176.000 0.028 0.000 0.977 37 Q CA 0.905 56.733 55.803 0.040 0.000 0.836 37 Q CB 0.407 29.171 28.738 0.042 0.000 0.899 37 Q HN -0.314 7.866 8.270 0.082 0.139 0.437 38 A N -1.898 120.941 122.820 0.032 0.000 2.511 38 A HA -0.128 4.199 4.320 0.012 0.000 0.242 38 A C 0.230 177.813 177.584 -0.002 0.000 1.069 38 A CA 0.717 52.765 52.037 0.018 0.000 0.763 38 A CB 0.338 19.362 19.000 0.039 0.000 1.001 38 A HN -0.268 7.912 8.150 0.050 0.000 0.498 39 Q N 1.317 121.114 119.800 -0.005 0.000 2.477 39 Q HA 0.091 4.417 4.340 -0.022 0.000 0.252 39 Q C -0.284 175.705 176.000 -0.019 0.000 0.869 39 Q CA 1.124 56.918 55.803 -0.014 0.000 0.969 39 Q CB 2.026 30.761 28.738 -0.006 0.000 1.144 39 Q HN 0.382 8.842 8.270 -0.001 -0.191 0.577 40 S N -1.366 114.326 115.700 -0.014 0.000 2.766 40 S HA 0.241 4.695 4.470 -0.027 0.000 0.307 40 S C 0.276 174.871 174.600 -0.009 0.000 1.121 40 S CA -1.273 56.916 58.200 -0.019 0.000 0.980 40 S CB 2.512 65.700 63.200 -0.021 0.000 1.159 40 S HN -0.459 8.154 8.310 -0.009 -0.308 0.546 41 S N 1.347 117.038 115.700 -0.015 0.000 2.348 41 S HA -0.275 4.215 4.470 0.033 0.000 0.221 41 S C 1.977 176.580 174.600 0.006 0.000 1.033 41 S CA 3.593 61.796 58.200 0.005 0.000 1.010 41 S CB -0.162 63.029 63.200 -0.014 0.000 0.891 41 S HN 0.336 8.626 8.310 -0.034 0.000 0.442 42 G N -2.498 106.298 108.800 -0.007 0.000 2.516 42 G HA2 -0.192 3.764 3.960 -0.007 0.000 0.221 42 G HA3 -0.192 3.762 3.960 -0.010 0.000 0.221 42 G C 0.943 175.838 174.900 -0.007 0.000 1.107 42 G CA 1.885 46.980 45.100 -0.008 0.000 0.747 42 G HN 0.279 8.561 8.290 -0.014 0.000 0.567 43 D N 0.408 120.806 120.400 -0.003 0.000 2.216 43 D HA 0.007 4.642 4.640 -0.007 0.000 0.208 43 D C 2.035 178.333 176.300 -0.003 0.000 0.960 43 D CA 2.464 56.463 54.000 -0.003 0.000 0.861 43 D CB -0.000 40.800 40.800 0.001 0.000 0.985 43 D HN -0.368 7.807 8.370 -0.001 0.194 0.493 44 R N -0.087 120.423 120.500 0.017 0.000 2.075 44 R HA -0.276 4.075 4.340 0.018 0.000 0.232 44 R C 2.436 178.688 176.300 -0.079 0.000 1.126 44 R CA 2.810 58.919 56.100 0.015 0.000 0.963 44 R CB -0.318 30.069 30.300 0.145 0.000 0.858 44 R HN -0.443 7.743 8.270 0.026 0.100 0.435 45 Q N -1.851 117.924 119.800 -0.041 0.000 2.066 45 Q HA -0.363 4.064 4.340 -0.055 -0.120 0.216 45 Q C 2.619 178.568 176.000 -0.084 0.000 1.035 45 Q CA 2.845 58.615 55.803 -0.054 0.000 0.897 45 Q CB -1.520 27.201 28.738 -0.027 0.000 1.010 45 Q HN -0.160 8.105 8.270 -0.009 0.000 0.416 46 T N -0.212 114.302 114.554 -0.066 0.000 2.607 46 T HA -0.332 3.983 4.350 -0.057 0.000 0.267 46 T C 1.902 176.536 174.700 -0.110 0.000 1.049 46 T CA 3.798 65.857 62.100 -0.067 0.000 1.162 46 T CB -0.404 68.439 68.868 -0.043 0.000 0.863 46 T HN -0.420 7.791 8.240 -0.048 0.000 0.424 47 V N 0.324 120.154 119.914 -0.139 0.000 2.220 47 V HA -0.477 3.557 4.120 -0.143 0.000 0.242 47 V C 1.264 177.102 176.094 -0.426 0.000 1.041 47 V CA 5.058 67.225 62.300 -0.222 0.000 0.990 47 V CB -0.645 31.065 31.823 -0.190 0.000 0.634 47 V HN -0.662 7.426 8.190 -0.102 0.040 0.452 48 c N 1.117 119.253 118.600 -0.773 0.000 2.336 48 c HA -0.566 3.188 4.570 -1.362 0.000 0.275 48 c C 1.465 175.347 174.090 -0.345 0.000 1.175 48 c CA 3.808 59.600 56.329 -0.894 0.000 1.771 48 c CB -1.636 40.498 42.510 -0.626 0.000 2.030 48 c HN -0.045 7.659 8.230 -0.743 0.080 0.442 49 N N -0.180 118.394 118.700 -0.209 0.000 2.091 49 N HA -0.344 4.348 4.740 -0.081 0.000 0.193 49 N C 2.190 177.641 175.510 -0.098 0.000 1.021 49 N CA 2.797 55.782 53.050 -0.109 0.000 0.862 49 N CB -1.508 36.934 38.487 -0.075 0.000 1.018 49 N HN -0.157 8.007 8.380 -0.206 0.092 0.429 50 c N 0.329 118.859 118.600 -0.117 0.000 2.440 50 c HA -0.324 4.215 4.570 -0.053 0.000 0.282 50 c C 2.146 176.196 174.090 -0.066 0.000 1.223 50 c CA 4.717 60.999 56.329 -0.078 0.000 1.744 50 c CB -1.520 40.944 42.510 -0.076 0.000 2.061 50 c HN -0.095 7.949 8.230 -0.149 0.097 0.456 51 L N -1.391 119.778 121.223 -0.090 0.000 2.211 51 L HA -0.444 3.895 4.340 -0.002 0.000 0.216 51 L C 2.318 179.179 176.870 -0.015 0.000 1.092 51 L CA 3.277 58.097 54.840 -0.033 0.000 0.767 51 L CB -0.992 41.054 42.059 -0.021 0.000 0.894 51 L HN -0.103 8.040 8.230 -0.146 0.000 0.437 52 K N -0.199 120.178 120.400 -0.038 0.000 1.980 52 K HA -0.120 4.389 4.320 0.006 -0.186 0.208 52 K C 2.661 179.258 176.600 -0.006 0.000 1.043 52 K CA 3.012 59.291 56.287 -0.013 0.000 0.938 52 K CB -0.248 32.238 32.500 -0.022 0.000 0.724 52 K HN -0.042 8.001 8.250 -0.077 0.161 0.438 53 G N -1.509 107.283 108.800 -0.014 0.000 2.491 53 G HA2 -0.294 3.665 3.960 -0.003 0.000 0.218 53 G HA3 -0.294 3.660 3.960 -0.010 0.000 0.218 53 G C 1.791 176.691 174.900 0.001 0.000 1.180 53 G CA 2.008 47.103 45.100 -0.007 0.000 0.774 53 G HN -0.297 7.977 8.290 -0.026 0.000 0.562 54 I N 1.930 122.500 120.570 -0.000 0.000 2.052 54 I HA -0.549 3.627 4.170 0.009 0.000 0.235 54 I C 1.654 177.781 176.117 0.016 0.000 1.046 54 I CA 3.190 64.495 61.300 0.009 0.000 1.308 54 I CB -0.187 37.820 38.000 0.011 0.000 1.031 54 I HN -0.248 7.957 8.210 -0.008 0.000 0.395 55 A N -3.333 119.499 122.820 0.020 0.000 2.084 55 A HA -0.305 4.032 4.320 0.029 0.000 0.221 55 A C 0.986 178.581 177.584 0.020 0.000 1.161 55 A CA 2.118 54.171 52.037 0.026 0.000 0.653 55 A CB -0.534 18.486 19.000 0.034 0.000 0.802 55 A HN -0.318 7.740 8.150 0.018 0.104 0.457 56 R N -2.518 117.992 120.500 0.015 0.000 4.141 56 R HA -0.008 4.340 4.340 0.015 0.000 0.281 56 R C -0.730 175.580 176.300 0.017 0.000 1.608 56 R CA -0.973 55.135 56.100 0.014 0.000 1.426 56 R CB -1.706 28.600 30.300 0.010 0.000 1.432 56 R HN -0.321 7.768 8.270 0.013 0.188 0.708 57 G N -1.263 107.550 108.800 0.022 0.000 5.284 57 G HA2 0.178 4.154 3.960 0.027 0.000 0.236 57 G HA3 0.178 4.150 3.960 0.020 0.000 0.236 57 G C -1.048 173.873 174.900 0.035 0.000 0.870 57 G CA -0.067 45.048 45.100 0.025 0.000 0.724 57 G HN -0.564 7.662 8.290 0.023 0.078 0.336 58 I N -0.851 119.745 120.570 0.044 0.000 2.648 58 I HA 0.081 4.285 4.170 0.056 0.000 0.304 58 I C 0.090 176.276 176.117 0.115 0.000 1.009 58 I CA -1.010 60.328 61.300 0.062 0.000 1.114 58 I CB 2.206 40.230 38.000 0.041 0.000 1.293 58 I HN -0.556 7.676 8.210 0.036 0.000 0.449 59 H N 6.487 125.552 119.070 -0.008 0.000 2.253 59 H HA -0.232 4.319 4.556 -0.007 0.000 0.296 59 H C -0.073 175.248 175.328 -0.012 0.000 1.074 59 H CA 2.180 58.223 56.048 -0.009 0.000 1.263 59 H CB 0.592 30.349 29.762 -0.009 0.000 1.363 59 H HN 0.570 8.959 8.280 0.182 0.000 0.489 60 N N -1.839 116.894 118.700 0.055 0.000 2.752 60 N HA 0.087 4.796 4.740 -0.052 0.000 0.260 60 N C -1.442 174.059 175.510 -0.015 0.000 1.562 60 N CA -0.551 52.482 53.050 -0.028 0.000 0.788 60 N CB 0.554 39.005 38.487 -0.059 0.000 1.192 60 N HN -0.020 8.432 8.380 0.119 0.000 0.503 61 L N 1.910 123.127 121.223 -0.009 0.000 2.554 61 L HA -0.252 4.072 4.340 -0.027 0.000 0.293 61 L C -1.327 175.517 176.870 -0.044 0.000 1.252 61 L CA 1.326 56.152 54.840 -0.023 0.000 0.862 61 L CB 0.752 42.805 42.059 -0.011 0.000 1.113 61 L HN 0.142 8.372 8.230 -0.000 0.000 0.510 62 N N 3.703 122.359 118.700 -0.074 0.000 2.424 62 N HA 0.198 4.902 4.740 -0.061 0.000 0.271 62 N C 0.247 175.712 175.510 -0.075 0.000 0.985 62 N CA -1.348 51.651 53.050 -0.084 0.000 0.921 62 N CB 0.993 39.403 38.487 -0.129 0.000 1.149 62 N HN -0.094 8.136 8.380 -0.093 0.095 0.492 63 L N 5.339 126.535 121.223 -0.044 0.000 2.093 63 L HA -0.211 4.122 4.340 -0.012 0.000 0.208 63 L C 1.090 177.948 176.870 -0.020 0.000 1.085 63 L CA 1.733 56.560 54.840 -0.022 0.000 0.755 63 L CB -0.712 41.341 42.059 -0.010 0.000 0.904 63 L HN 0.483 8.690 8.230 -0.038 0.000 0.435 64 N N -0.877 117.804 118.700 -0.031 0.000 2.018 64 N HA -0.373 4.367 4.740 0.000 0.000 0.196 64 N C 2.647 178.150 175.510 -0.011 0.000 1.043 64 N CA 3.410 56.450 53.050 -0.017 0.000 0.856 64 N CB -0.187 38.285 38.487 -0.024 0.000 1.042 64 N HN 0.108 8.465 8.380 -0.039 0.000 0.423 65 N N -0.014 118.626 118.700 -0.098 0.000 2.120 65 N HA -0.274 4.511 4.740 0.074 0.000 0.188 65 N C 1.261 176.786 175.510 0.024 0.000 1.024 65 N CA 2.975 55.915 53.050 -0.183 0.000 0.852 65 N CB -0.215 37.742 38.487 -0.884 0.000 1.003 65 N HN 0.218 8.514 8.380 -0.140 0.000 0.424 66 A N -1.755 121.049 122.820 -0.027 0.000 2.252 66 A HA 0.048 4.468 4.320 0.167 0.000 0.207 66 A C -0.665 176.969 177.584 0.083 0.000 1.194 66 A CA 1.096 53.178 52.037 0.075 0.000 0.809 66 A CB -0.772 18.247 19.000 0.031 0.000 0.814 66 A HN -0.031 8.003 8.150 -0.096 0.058 0.482 67 A N -4.971 117.890 122.820 0.069 0.000 2.431 67 A HA 0.327 4.676 4.320 0.048 0.000 0.239 67 A C 0.069 177.688 177.584 0.059 0.000 1.230 67 A CA 0.543 52.611 52.037 0.052 0.000 0.928 67 A CB 0.051 19.068 19.000 0.028 0.000 1.006 67 A HN -0.427 7.522 8.150 0.061 0.237 0.520 68 S N -1.926 113.834 115.700 0.099 0.000 2.603 68 S HA 0.163 4.662 4.470 0.048 0.000 0.232 68 S C 1.126 175.767 174.600 0.067 0.000 1.016 68 S CA -0.734 57.516 58.200 0.083 0.000 0.976 68 S CB 0.478 63.746 63.200 0.114 0.000 0.921 68 S HN -0.601 7.638 8.310 0.145 0.158 0.516 69 I N 2.575 123.199 120.570 0.090 0.000 2.163 69 I HA -0.327 3.849 4.170 0.011 0.000 0.243 69 I C -0.906 175.209 176.117 -0.004 0.000 1.085 69 I CA 5.338 66.665 61.300 0.045 0.000 1.347 69 I CB -2.700 35.349 38.000 0.082 0.000 1.044 69 I HN -0.072 8.212 8.210 0.123 0.000 0.408 70 P HA -0.017 4.355 4.420 -0.080 0.000 0.217 70 P C 1.447 178.720 177.300 -0.045 0.000 1.154 70 P CA 3.038 66.110 63.100 -0.048 0.000 0.841 70 P CB -0.469 31.204 31.700 -0.044 0.000 0.790 71 S N -2.921 112.767 115.700 -0.021 0.000 2.442 71 S HA -0.251 4.204 4.470 -0.024 0.000 0.236 71 S C 1.206 175.792 174.600 -0.023 0.000 1.007 71 S CA 3.015 61.205 58.200 -0.018 0.000 0.965 71 S CB -0.438 62.761 63.200 -0.001 0.000 0.773 71 S HN 0.009 8.316 8.310 -0.005 0.000 0.504 72 K N 0.309 120.693 120.400 -0.027 0.000 2.121 72 K HA -0.045 4.257 4.320 -0.029 0.000 0.203 72 K C 1.120 177.688 176.600 -0.053 0.000 1.041 72 K CA 2.218 58.483 56.287 -0.036 0.000 0.969 72 K CB 0.621 33.096 32.500 -0.043 0.000 0.799 72 K HN -0.229 7.859 8.250 -0.022 0.149 0.456 73 c N -1.701 116.860 118.600 -0.066 0.000 2.539 73 c HA -0.024 4.502 4.570 -0.072 0.000 0.271 73 c C -0.640 173.388 174.090 -0.104 0.000 1.412 73 c CA 0.752 57.031 56.329 -0.084 0.000 1.729 73 c CB -1.870 40.583 42.510 -0.094 0.000 1.739 73 c HN -0.257 7.936 8.230 -0.062 0.000 0.570 74 N N -2.030 116.614 118.700 -0.092 0.000 2.725 74 N HA -0.342 4.390 4.740 -0.076 -0.038 0.251 74 N C -0.409 175.005 175.510 -0.161 0.000 1.031 74 N CA 1.172 54.165 53.050 -0.095 0.000 0.720 74 N CB -1.754 36.691 38.487 -0.070 0.000 0.930 74 N HN 0.048 8.295 8.380 -0.074 0.088 0.543 75 V N -6.265 113.503 119.914 -0.243 0.000 2.685 75 V HA -0.027 3.749 4.120 -0.572 0.000 0.244 75 V C -0.010 175.869 176.094 -0.357 0.000 1.054 75 V CA 0.226 62.189 62.300 -0.562 0.000 1.076 75 V CB 0.707 32.035 31.823 -0.824 0.000 0.725 75 V HN -0.901 7.176 8.190 -0.189 0.000 0.467 76 N N -3.083 115.541 118.700 -0.128 0.000 2.862 76 N HA -0.354 4.375 4.740 -0.019 0.000 0.246 76 N C -1.242 174.333 175.510 0.108 0.000 1.111 76 N CA 0.264 53.318 53.050 0.007 0.000 0.688 76 N CB 0.214 38.723 38.487 0.036 0.000 1.018 76 N HN 0.039 8.336 8.380 -0.138 0.000 0.556 77 V N -1.549 118.428 119.914 0.105 0.000 3.133 77 V HA 0.051 4.131 4.120 -0.067 0.000 0.305 77 V C -1.246 174.708 176.094 -0.233 0.000 1.084 77 V CA -1.498 60.744 62.300 -0.097 0.000 1.089 77 V CB 1.149 32.757 31.823 -0.358 0.000 1.073 77 V HN -0.540 7.665 8.190 0.023 0.000 0.477 78 P HA 0.117 4.482 4.420 -0.091 0.000 0.220 78 P C -1.300 175.951 177.300 -0.082 0.000 1.154 78 P CA 1.013 64.032 63.100 -0.135 0.000 0.837 78 P CB 0.534 32.222 31.700 -0.020 0.000 0.815 79 Y N -2.953 117.374 120.300 0.046 0.000 2.496 79 Y HA 0.151 4.720 4.550 0.030 0.000 0.325 79 Y C -1.150 174.779 175.900 0.049 0.000 1.271 79 Y CA -2.078 56.046 58.100 0.040 0.000 1.368 79 Y CB 1.015 39.497 38.460 0.036 0.000 1.415 79 Y HN -0.607 7.192 8.280 -0.802 0.000 0.527 80 T N -4.630 110.180 114.554 0.426 0.000 2.718 80 T HA 0.056 4.611 4.350 0.341 0.000 0.306 80 T C -1.453 173.381 174.700 0.223 0.000 1.485 80 T CA -1.629 60.645 62.100 0.291 0.000 0.997 80 T CB 2.586 71.540 68.868 0.143 0.000 1.504 80 T HN -0.205 8.264 8.240 0.382 0.000 0.497 81 I N -0.575 120.097 120.570 0.170 0.000 2.352 81 I HA 0.125 4.494 4.170 0.093 -0.143 0.303 81 I C -1.753 174.412 176.117 0.080 0.000 1.194 81 I CA -0.386 60.981 61.300 0.112 0.000 1.518 81 I CB -1.372 36.694 38.000 0.111 0.000 1.489 81 I HN 0.198 8.513 8.210 0.175 0.000 0.702 82 S N 6.594 122.335 115.700 0.068 0.000 2.596 82 S HA 0.416 4.906 4.470 0.033 0.000 0.270 82 S C -1.976 172.645 174.600 0.034 0.000 1.155 82 S CA -2.750 55.476 58.200 0.044 0.000 0.827 82 S CB 1.679 64.907 63.200 0.047 0.000 1.130 82 S HN -0.084 8.245 8.310 0.075 0.026 0.467 83 P HA 0.450 4.879 4.420 0.016 0.000 0.249 83 P C -1.762 175.547 177.300 0.016 0.000 1.544 83 P CA 0.172 63.281 63.100 0.016 0.000 0.932 83 P CB -0.496 31.210 31.700 0.009 0.000 1.524 84 D N -1.493 118.922 120.400 0.024 0.000 2.368 84 D HA -0.016 4.635 4.640 0.018 0.000 0.305 84 D C -0.290 176.031 176.300 0.034 0.000 1.143 84 D CA 0.253 54.266 54.000 0.023 0.000 0.847 84 D CB 1.218 42.028 40.800 0.016 0.000 1.357 84 D HN -0.457 7.820 8.370 0.032 0.112 0.526 85 I N -3.704 116.897 120.570 0.052 0.000 3.624 85 I HA -0.189 4.021 4.170 0.067 0.000 0.226 85 I C -1.812 174.347 176.117 0.070 0.000 1.359 85 I CA 1.054 62.400 61.300 0.078 0.000 1.076 85 I CB 0.365 38.447 38.000 0.136 0.000 1.508 85 I HN -0.861 7.381 8.210 0.054 0.000 0.814 86 D N -0.847 119.608 120.400 0.092 0.000 2.686 86 D HA 0.177 4.852 4.640 0.057 0.000 0.249 86 D C -0.709 175.657 176.300 0.110 0.000 1.260 86 D CA -0.769 53.277 54.000 0.076 0.000 0.910 86 D CB 1.717 42.550 40.800 0.054 0.000 1.323 86 D HN 0.028 8.469 8.370 0.120 0.000 0.561 87 c N 2.929 121.577 118.600 0.081 0.000 2.551 87 c HA 0.106 4.762 4.570 0.143 0.000 0.277 87 c C 1.433 175.574 174.090 0.085 0.000 1.349 87 c CA -0.587 55.792 56.329 0.084 0.000 1.750 87 c CB 0.140 42.657 42.510 0.011 0.000 2.058 87 c HN 0.632 8.894 8.230 0.054 0.000 0.518 88 S N -0.008 115.733 115.700 0.069 0.000 2.500 88 S HA -0.249 4.255 4.470 0.056 0.000 0.239 88 S C -0.383 174.283 174.600 0.110 0.000 0.989 88 S CA 2.400 60.642 58.200 0.069 0.000 0.951 88 S CB 0.173 63.404 63.200 0.052 0.000 0.759 88 S HN -0.640 7.865 8.310 0.058 -0.160 0.523 89 R N -1.388 119.197 120.500 0.141 0.000 2.834 89 R HA 0.142 4.671 4.340 0.316 0.000 0.362 89 R C -1.407 175.076 176.300 0.305 0.000 1.147 89 R CA -2.102 54.137 56.100 0.232 0.000 1.125 89 R CB -0.647 29.724 30.300 0.120 0.000 1.361 89 R HN -0.285 7.993 8.270 0.121 0.065 0.598 90 I N 2.413 123.149 120.570 0.277 0.000 2.347 90 I HA -0.215 4.106 4.170 0.253 0.000 0.294 90 I C -1.382 174.938 176.117 0.338 0.000 1.090 90 I CA 0.389 61.856 61.300 0.279 0.000 1.314 90 I CB -0.433 37.711 38.000 0.240 0.000 1.423 90 I HN -0.765 7.568 8.210 0.206 0.000 0.503 91 Y N 0.000 120.307 120.300 0.012 0.000 2.660 91 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 91 Y CA 0.000 58.098 58.100 -0.003 0.000 1.940 91 Y CB 0.000 38.458 38.460 -0.004 0.000 1.050 91 Y HN 0.000 8.522 8.280 0.404 0.000 0.758