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 1bc8_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDSAITLWQF LLQLLQKPQN KHMICWTSND GQFKLLQAEE VARLWGIRKN DATA SEQUENCE KPNMNYDKLS RALRYYYVKN IIKKVNGQKF VYKFVSYPEI LNM 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 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.271 176.300 -0.048 0.000 1.140 1 M CA 0.000 55.277 55.300 -0.038 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.029 0.000 1.302 2 D N 0.060 120.423 120.400 -0.062 0.000 2.539 2 D HA 0.311 4.708 4.640 -0.405 0.000 0.276 2 D C -0.134 176.125 176.300 -0.067 0.000 1.206 2 D CA -0.374 53.577 54.000 -0.083 0.000 1.081 2 D CB 1.050 41.776 40.800 -0.123 0.000 1.142 2 D HN 0.256 8.626 8.370 -0.000 0.000 0.595 3 S N -1.630 114.021 115.700 -0.081 0.000 2.545 3 S HA 0.404 4.631 4.470 -0.405 0.000 0.275 3 S C 0.661 175.237 174.600 -0.041 0.000 1.299 3 S CA -0.294 57.879 58.200 -0.044 0.000 1.048 3 S CB 0.730 63.916 63.200 -0.024 0.000 0.938 3 S HN 0.547 8.857 8.310 -0.000 0.000 0.496 4 A N 4.806 127.617 122.820 -0.014 0.000 2.259 4 A HA 0.217 4.294 4.320 -0.405 0.000 0.208 4 A C 0.742 178.334 177.584 0.013 0.000 1.201 4 A CA -0.222 51.813 52.037 -0.005 0.000 0.824 4 A CB -0.615 18.384 19.000 -0.001 0.000 0.838 4 A HN 0.842 8.992 8.150 -0.000 0.000 0.485 5 I N 0.158 120.747 120.570 0.032 0.000 2.815 5 I HA 0.034 3.961 4.170 -0.405 0.000 0.291 5 I C 0.795 176.979 176.117 0.111 0.000 1.209 5 I CA 0.821 62.157 61.300 0.060 0.000 1.431 5 I CB 0.729 38.821 38.000 0.153 0.000 1.351 5 I HN 0.140 8.350 8.210 -0.000 0.000 0.585 6 T N 6.212 120.738 114.554 -0.047 0.000 2.874 6 T HA 0.177 4.283 4.350 -0.405 0.000 0.281 6 T C 0.830 175.463 174.700 -0.110 0.000 0.994 6 T CA -0.461 61.583 62.100 -0.094 0.000 1.015 6 T CB 1.128 69.713 68.868 -0.473 0.000 1.028 6 T HN 0.629 8.869 8.240 -0.000 0.000 0.523 7 L N 3.039 124.195 121.223 -0.111 0.000 2.109 7 L HA 0.088 4.185 4.340 -0.405 0.000 0.207 7 L C 2.230 179.017 176.870 -0.138 0.000 1.086 7 L CA 1.534 56.057 54.840 -0.528 0.000 0.760 7 L CB -0.588 41.142 42.059 -0.549 0.000 0.910 7 L HN 0.887 9.117 8.230 -0.000 0.000 0.437 8 W N -0.874 120.482 121.300 0.093 0.000 2.519 8 W HA -0.094 4.315 4.660 -0.419 0.000 0.266 8 W C 1.635 178.240 176.519 0.142 0.000 1.253 8 W CA 0.540 57.917 57.345 0.053 0.000 1.274 8 W CB -0.912 28.430 29.460 -0.196 0.000 1.114 8 W HN 0.331 8.511 8.180 -0.000 0.000 0.596 9 Q N 0.087 119.536 119.800 -0.585 0.000 2.137 9 Q HA -0.106 3.990 4.340 -0.405 0.000 0.198 9 Q C 2.150 178.076 176.000 -0.124 0.000 0.960 9 Q CA 1.510 57.006 55.803 -0.512 0.000 0.847 9 Q CB -0.546 27.750 28.738 -0.737 0.000 0.915 9 Q HN 0.263 8.533 8.270 -0.000 0.000 0.448 10 F N 1.098 120.919 119.950 -0.215 0.000 2.186 10 F HA -0.139 4.295 4.527 -0.155 0.000 0.299 10 F C 1.593 177.314 175.800 -0.130 0.000 1.090 10 F CA 1.120 59.055 58.000 -0.109 0.000 1.307 10 F CB -0.006 38.953 39.000 -0.068 0.000 1.019 10 F HN -0.048 8.252 8.300 -0.000 0.000 0.489 11 L N -0.613 120.509 121.223 -0.168 0.000 2.056 11 L HA -0.205 3.892 4.340 -0.405 0.000 0.207 11 L C 2.375 179.024 176.870 -0.369 0.000 1.078 11 L CA 0.549 55.194 54.840 -0.325 0.000 0.749 11 L CB -0.792 41.125 42.059 -0.237 0.000 0.901 11 L HN 0.194 8.424 8.230 -0.000 0.000 0.433 12 L N -0.237 120.880 121.223 -0.177 0.000 2.083 12 L HA -0.234 3.862 4.340 -0.405 0.000 0.209 12 L C 2.562 179.334 176.870 -0.162 0.000 1.083 12 L CA 1.659 56.400 54.840 -0.165 0.000 0.752 12 L CB -0.738 41.329 42.059 0.013 0.000 0.899 12 L HN 0.264 8.494 8.230 -0.000 0.000 0.433 13 Q N -1.192 118.492 119.800 -0.193 0.000 2.046 13 Q HA -0.150 3.947 4.340 -0.405 0.000 0.200 13 Q C 2.285 178.139 176.000 -0.243 0.000 0.975 13 Q CA 1.423 57.118 55.803 -0.179 0.000 0.836 13 Q CB -0.089 28.549 28.738 -0.166 0.000 0.896 13 Q HN 0.450 8.720 8.270 -0.000 0.000 0.428 14 L N -0.287 120.694 121.223 -0.403 0.000 2.083 14 L HA -0.174 3.923 4.340 -0.405 0.000 0.209 14 L C 1.859 178.547 176.870 -0.305 0.000 1.083 14 L CA 0.356 54.968 54.840 -0.380 0.000 0.752 14 L CB -0.315 41.443 42.059 -0.501 0.000 0.899 14 L HN 0.282 8.512 8.230 -0.000 0.000 0.433 15 L N -0.183 120.814 121.223 -0.376 0.000 2.456 15 L HA -0.156 3.941 4.340 -0.405 0.000 0.224 15 L C 2.273 179.084 176.870 -0.099 0.000 1.148 15 L CA 1.406 55.992 54.840 -0.425 0.000 0.825 15 L CB -0.919 40.628 42.059 -0.853 0.000 0.937 15 L HN 0.294 8.524 8.230 -0.000 0.000 0.450 16 Q N -0.490 119.281 119.800 -0.049 0.000 2.402 16 Q HA 0.025 4.122 4.340 -0.405 0.000 0.206 16 Q C 0.033 176.046 176.000 0.021 0.000 0.919 16 Q CA 0.739 56.569 55.803 0.045 0.000 0.923 16 Q CB 0.410 29.168 28.738 0.033 0.000 1.048 16 Q HN 0.074 8.344 8.270 -0.000 0.000 0.515 17 K N 0.604 120.989 120.400 -0.026 0.000 2.265 17 K HA 0.274 4.351 4.320 -0.405 0.000 0.267 17 K C -2.208 174.388 176.600 -0.006 0.000 0.994 17 K CA -2.096 54.183 56.287 -0.013 0.000 0.860 17 K CB 1.334 33.816 32.500 -0.029 0.000 1.099 17 K HN -0.146 8.104 8.250 -0.000 0.000 0.448 18 P HA -0.186 4.234 4.420 -0.000 0.000 0.217 18 P C 0.696 178.026 177.300 0.050 0.000 1.148 18 P CA 1.313 64.435 63.100 0.036 0.000 0.828 18 P CB 0.366 32.090 31.700 0.040 0.000 0.783 19 Q N -0.690 119.138 119.800 0.046 0.000 2.297 19 Q HA -0.119 3.978 4.340 -0.405 0.000 0.208 19 Q C 1.200 177.290 176.000 0.149 0.000 0.981 19 Q CA 1.157 57.011 55.803 0.085 0.000 0.876 19 Q CB -0.760 28.011 28.738 0.056 0.000 0.921 19 Q HN 0.419 8.689 8.270 -0.000 0.000 0.446 20 N N -0.327 118.384 118.700 0.018 0.000 2.203 20 N HA 0.069 4.566 4.740 -0.405 0.000 0.207 20 N C 0.663 176.046 175.510 -0.212 0.000 1.130 20 N CA -0.014 52.947 53.050 -0.148 0.000 0.861 20 N CB 0.358 38.730 38.487 -0.190 0.000 1.005 20 N HN 0.198 8.578 8.380 -0.000 0.000 0.507 21 K N 1.137 121.509 120.400 -0.047 0.000 2.152 21 K HA -0.144 3.933 4.320 -0.405 0.000 0.206 21 K C 1.823 178.401 176.600 -0.036 0.000 1.048 21 K CA 1.058 57.324 56.287 -0.034 0.000 0.933 21 K CB -0.061 32.463 32.500 0.039 0.000 0.721 21 K HN 0.459 8.709 8.250 -0.000 0.000 0.447 22 H N 0.016 119.066 119.070 -0.033 0.000 2.521 22 H HA -0.083 4.240 4.556 -0.390 0.000 0.286 22 H C 1.645 176.944 175.328 -0.049 0.000 1.034 22 H CA 1.343 57.371 56.048 -0.033 0.000 1.278 22 H CB -0.177 29.568 29.762 -0.027 0.000 1.386 22 H HN 0.340 8.620 8.280 -0.000 0.000 0.567 23 M N -0.529 118.717 119.600 -0.590 0.000 2.491 23 M HA 0.371 4.607 4.480 -0.405 0.000 0.259 23 M C 0.137 176.290 176.300 -0.245 0.000 1.163 23 M CA 0.302 55.361 55.300 -0.402 0.000 1.109 23 M CB 1.271 33.583 32.600 -0.480 0.000 1.353 23 M HN 0.088 8.378 8.290 -0.000 0.000 0.500 24 I N 2.291 122.723 120.570 -0.230 0.000 2.667 24 I HA 0.490 4.417 4.170 -0.405 0.000 0.288 24 I C -1.740 174.271 176.117 -0.177 0.000 1.267 24 I CA -0.768 60.435 61.300 -0.161 0.000 1.055 24 I CB 1.637 39.519 38.000 -0.197 0.000 1.294 24 I HN 0.590 8.800 8.210 -0.000 0.000 0.429 25 C N 2.761 122.000 119.300 -0.101 0.000 2.994 25 C HA 0.679 4.895 4.460 -0.405 0.000 0.304 25 C C -0.923 174.061 174.990 -0.011 0.000 1.273 25 C CA -0.874 58.093 59.018 -0.084 0.000 1.537 25 C CB 0.868 28.617 27.740 0.015 0.000 2.001 25 C HN 0.872 9.102 8.230 -0.000 0.000 0.471 26 W N 1.380 122.727 121.300 0.078 0.000 2.218 26 W HA 0.465 4.929 4.660 -0.327 0.000 0.326 26 W C 1.235 177.807 176.519 0.088 0.000 1.276 26 W CA 0.311 57.715 57.345 0.098 0.000 1.210 26 W CB 1.221 30.705 29.460 0.039 0.000 1.143 26 W HN 0.899 9.079 8.180 -0.000 0.000 0.563 27 T N -1.774 113.003 114.554 0.371 0.000 3.084 27 T HA 0.276 4.383 4.350 -0.405 0.000 0.270 27 T C 0.203 175.009 174.700 0.178 0.000 1.008 27 T CA 0.063 62.291 62.100 0.214 0.000 0.900 27 T CB -0.044 68.912 68.868 0.148 0.000 1.084 27 T HN 0.337 8.577 8.240 -0.000 0.000 0.538 28 S N 1.416 117.244 115.700 0.214 0.000 2.643 28 S HA 0.436 4.663 4.470 -0.405 0.000 0.270 28 S C -0.828 173.810 174.600 0.063 0.000 1.166 28 S CA -0.614 57.661 58.200 0.125 0.000 0.815 28 S CB 1.043 64.316 63.200 0.122 0.000 1.139 28 S HN 0.155 8.465 8.310 -0.000 0.000 0.472 29 N N 0.432 119.141 118.700 0.015 0.000 2.279 29 N HA 0.159 4.656 4.740 -0.405 0.000 0.226 29 N C -0.292 175.202 175.510 -0.027 0.000 1.126 29 N CA 0.071 53.092 53.050 -0.048 0.000 0.846 29 N CB -0.196 38.271 38.487 -0.034 0.000 1.050 29 N HN 0.751 9.131 8.380 -0.000 0.000 0.502 30 D N -2.350 118.065 120.400 0.026 0.000 2.692 30 D HA 0.240 4.636 4.640 -0.405 0.000 0.290 30 D C 0.884 177.289 176.300 0.175 0.000 1.455 30 D CA -0.107 53.942 54.000 0.081 0.000 0.796 30 D CB -0.247 40.592 40.800 0.066 0.000 1.131 30 D HN 0.175 8.545 8.370 -0.000 0.000 0.467 31 G N 0.435 109.328 108.800 0.153 0.000 2.201 31 G HA2 -0.275 3.442 3.960 -0.405 0.000 0.212 31 G HA3 -0.275 3.442 3.960 -0.405 0.000 0.212 31 G C 0.094 175.378 174.900 0.641 0.000 0.994 31 G CA -0.087 45.208 45.100 0.326 0.000 0.644 31 G HN 0.515 8.805 8.290 -0.000 0.000 0.508 32 Q N 0.209 120.290 119.800 0.467 0.000 2.314 32 Q HA 0.606 4.703 4.340 -0.405 0.000 0.258 32 Q C -0.055 176.297 176.000 0.587 0.000 0.954 32 Q CA -0.430 55.619 55.803 0.411 0.000 0.890 32 Q CB 0.244 29.108 28.738 0.210 0.000 1.210 32 Q HN 0.765 9.035 8.270 -0.000 0.000 0.410 33 F N 0.351 120.461 119.950 0.266 0.000 2.643 33 F HA 0.683 5.023 4.527 -0.312 0.000 0.314 33 F C -1.572 174.294 175.800 0.110 0.000 1.096 33 F CA -1.277 56.793 58.000 0.117 0.000 0.953 33 F CB 1.390 40.292 39.000 -0.163 0.000 1.345 33 F HN 0.330 8.630 8.300 -0.000 0.000 0.468 34 K N 2.311 122.809 120.400 0.163 0.000 2.443 34 K HA 0.590 4.667 4.320 -0.405 0.000 0.252 34 K C -1.799 174.880 176.600 0.131 0.000 0.933 34 K CA -0.735 55.610 56.287 0.096 0.000 0.792 34 K CB 1.850 34.394 32.500 0.074 0.000 1.185 34 K HN 0.924 9.174 8.250 -0.000 0.000 0.425 35 L N 7.065 128.369 121.223 0.136 0.000 2.404 35 L HA 0.157 4.254 4.340 -0.405 0.000 0.277 35 L C 1.243 177.992 176.870 -0.202 0.000 1.184 35 L CA -0.318 54.518 54.840 -0.007 0.000 1.013 35 L CB -0.016 42.032 42.059 -0.018 0.000 1.318 35 L HN 0.722 8.952 8.230 -0.000 0.000 0.435 36 L N 1.244 122.375 121.223 -0.153 0.000 2.042 36 L HA -0.141 3.956 4.340 -0.405 0.000 0.210 36 L C 0.927 177.621 176.870 -0.292 0.000 1.076 36 L CA 1.207 55.938 54.840 -0.181 0.000 0.749 36 L CB -0.213 41.787 42.059 -0.097 0.000 0.893 36 L HN 0.676 8.905 8.230 -0.000 0.000 0.432 37 Q N -0.634 119.002 119.800 -0.275 0.000 2.788 37 Q HA 0.331 4.428 4.340 -0.405 0.000 0.261 37 Q C 0.811 176.636 176.000 -0.292 0.000 1.029 37 Q CA 0.132 55.777 55.803 -0.263 0.000 0.848 37 Q CB 1.462 30.114 28.738 -0.144 0.000 1.185 37 Q HN 0.182 8.452 8.270 -0.000 0.000 0.482 38 A N 1.581 124.098 122.820 -0.506 0.000 1.883 38 A HA -0.206 3.870 4.320 -0.405 0.000 0.217 38 A C 1.729 179.194 177.584 -0.199 0.000 1.186 38 A CA 1.406 53.125 52.037 -0.530 0.000 0.624 38 A CB 0.084 18.383 19.000 -1.169 0.000 0.822 38 A HN 0.384 8.534 8.150 -0.000 0.000 0.444 39 E N -0.580 119.544 120.200 -0.125 0.000 2.152 39 E HA -0.157 3.949 4.350 -0.405 0.000 0.192 39 E C 1.910 178.533 176.600 0.038 0.000 0.983 39 E CA 1.130 57.548 56.400 0.029 0.000 0.818 39 E CB -0.296 29.423 29.700 0.032 0.000 0.758 39 E HN 0.871 9.231 8.360 -0.000 0.000 0.467 40 E N 0.714 120.909 120.200 -0.008 0.000 2.072 40 E HA -0.113 3.994 4.350 -0.405 0.000 0.191 40 E C 2.067 178.704 176.600 0.061 0.000 0.985 40 E CA 0.782 57.195 56.400 0.022 0.000 0.801 40 E CB 0.270 29.968 29.700 -0.003 0.000 0.750 40 E HN -0.024 8.336 8.360 -0.000 0.000 0.452 41 V N 1.212 121.151 119.914 0.042 0.000 2.407 41 V HA -0.248 3.629 4.120 -0.405 0.000 0.248 41 V C 2.418 178.670 176.094 0.263 0.000 1.055 41 V CA 1.743 64.120 62.300 0.127 0.000 1.049 41 V CB -0.641 31.223 31.823 0.068 0.000 0.662 41 V HN 0.426 8.616 8.190 -0.000 0.000 0.455 42 A N -0.122 122.830 122.820 0.221 0.000 1.898 42 A HA -0.199 3.877 4.320 -0.405 0.000 0.216 42 A C 2.385 180.105 177.584 0.228 0.000 1.181 42 A CA 1.602 53.804 52.037 0.275 0.000 0.620 42 A CB -0.450 18.706 19.000 0.260 0.000 0.819 42 A HN 0.495 8.645 8.150 -0.000 0.000 0.442 43 R N -1.310 119.285 120.500 0.158 0.000 2.092 43 R HA -0.072 4.024 4.340 -0.405 0.000 0.231 43 R C 2.011 178.379 176.300 0.113 0.000 1.119 43 R CA 1.286 57.448 56.100 0.104 0.000 0.970 43 R CB -0.514 29.834 30.300 0.079 0.000 0.864 43 R HN 0.444 8.714 8.270 -0.000 0.000 0.440 44 L N 0.446 121.784 121.223 0.191 0.000 2.083 44 L HA -0.162 3.934 4.340 -0.405 0.000 0.209 44 L C 1.944 178.959 176.870 0.241 0.000 1.083 44 L CA 1.583 56.583 54.840 0.265 0.000 0.752 44 L CB -0.542 41.751 42.059 0.390 0.000 0.899 44 L HN 0.344 8.574 8.230 -0.000 0.000 0.433 45 W N -0.307 120.947 121.300 -0.077 0.000 2.381 45 W HA -0.104 4.318 4.660 -0.397 0.000 0.301 45 W C 1.860 178.179 176.519 -0.333 0.000 1.205 45 W CA 0.951 57.954 57.345 -0.570 0.000 1.285 45 W CB -0.220 29.014 29.460 -0.377 0.000 1.133 45 W HN 0.296 8.476 8.180 -0.000 0.000 0.521 46 G N 1.169 109.827 108.800 -0.237 0.000 2.422 46 G HA2 -0.248 3.469 3.960 -0.405 0.000 0.218 46 G HA3 -0.248 3.469 3.960 -0.405 0.000 0.218 46 G C 1.487 176.223 174.900 -0.274 0.000 1.140 46 G CA 1.054 45.964 45.100 -0.317 0.000 0.775 46 G HN 0.295 8.585 8.290 -0.000 0.000 0.545 47 I N -0.161 120.312 120.570 -0.161 0.000 2.252 47 I HA -0.089 3.837 4.170 -0.405 0.000 0.245 47 I C 2.831 178.848 176.117 -0.167 0.000 1.102 47 I CA 0.913 62.145 61.300 -0.113 0.000 1.385 47 I CB -0.069 37.916 38.000 -0.025 0.000 1.064 47 I HN 0.065 8.275 8.210 -0.000 0.000 0.414 48 R N 1.421 121.785 120.500 -0.227 0.000 2.081 48 R HA -0.108 3.989 4.340 -0.405 0.000 0.235 48 R C 1.880 177.947 176.300 -0.387 0.000 1.131 48 R CA 1.541 57.489 56.100 -0.255 0.000 0.960 48 R CB -0.064 30.065 30.300 -0.285 0.000 0.856 48 R HN 0.082 8.352 8.270 -0.000 0.000 0.436 49 K N 0.073 120.092 120.400 -0.635 0.000 2.404 49 K HA 0.093 4.170 4.320 -0.405 0.000 0.194 49 K C -0.019 176.352 176.600 -0.381 0.000 1.023 49 K CA 0.072 55.992 56.287 -0.612 0.000 1.094 49 K CB 0.231 32.132 32.500 -0.998 0.000 0.841 49 K HN 0.291 8.541 8.250 -0.000 0.000 0.523 50 N N 1.728 120.247 118.700 -0.302 0.000 2.780 50 N HA -0.120 4.377 4.740 -0.405 0.000 0.248 50 N C -1.210 174.188 175.510 -0.187 0.000 1.102 50 N CA 0.568 53.499 53.050 -0.198 0.000 0.697 50 N CB -0.324 38.071 38.487 -0.154 0.000 1.028 50 N HN 0.103 8.483 8.380 -0.000 0.000 0.554 51 K N 0.650 120.916 120.400 -0.224 0.000 2.562 51 K HA 0.275 4.352 4.320 -0.405 0.000 0.206 51 K C -1.626 174.900 176.600 -0.123 0.000 1.033 51 K CA -1.288 54.895 56.287 -0.173 0.000 1.029 51 K CB 1.516 33.887 32.500 -0.215 0.000 1.393 51 K HN 0.102 8.352 8.250 -0.000 0.000 0.539 52 P HA -0.163 4.257 4.420 -0.000 0.000 0.220 52 P C 0.039 177.320 177.300 -0.032 0.000 1.144 52 P CA 1.257 64.325 63.100 -0.053 0.000 0.800 52 P CB 0.179 31.853 31.700 -0.043 0.000 0.772 53 N N -1.487 117.193 118.700 -0.033 0.000 2.235 53 N HA 0.102 4.599 4.740 -0.405 0.000 0.209 53 N C 0.481 175.992 175.510 0.002 0.000 1.122 53 N CA -0.441 52.603 53.050 -0.011 0.000 0.845 53 N CB -0.299 38.181 38.487 -0.012 0.000 1.004 53 N HN 0.037 8.417 8.380 -0.000 0.000 0.499 54 M N 2.384 121.980 119.600 -0.006 0.000 2.239 54 M HA 0.094 4.331 4.480 -0.405 0.000 0.348 54 M C -0.348 176.000 176.300 0.079 0.000 1.239 54 M CA -0.308 55.010 55.300 0.031 0.000 1.114 54 M CB -0.043 32.558 32.600 0.002 0.000 1.641 54 M HN 0.277 8.567 8.290 -0.000 0.000 0.453 55 N N 3.158 121.924 118.700 0.110 0.000 2.972 55 N HA 0.191 4.688 4.740 -0.405 0.000 0.262 55 N C -0.312 175.317 175.510 0.198 0.000 1.478 55 N CA -0.707 52.428 53.050 0.143 0.000 0.841 55 N CB -0.089 38.464 38.487 0.110 0.000 1.512 55 N HN 0.552 8.932 8.380 -0.000 0.000 0.548 56 Y N -0.063 120.296 120.300 0.097 0.000 2.352 56 Y HA -0.071 4.233 4.550 -0.410 0.000 0.292 56 Y C 1.648 177.610 175.900 0.103 0.000 1.136 56 Y CA 1.743 59.912 58.100 0.115 0.000 1.227 56 Y CB -0.377 38.172 38.460 0.147 0.000 0.991 56 Y HN 0.744 9.024 8.280 -0.000 0.000 0.545 57 D N 0.133 120.509 120.400 -0.040 0.000 2.103 57 D HA -0.211 4.186 4.640 -0.405 0.000 0.190 57 D C 1.857 178.066 176.300 -0.152 0.000 0.997 57 D CA 2.006 55.925 54.000 -0.135 0.000 0.833 57 D CB -0.045 40.740 40.800 -0.026 0.000 0.961 57 D HN 0.391 8.761 8.370 -0.000 0.000 0.447 58 K N -0.254 120.113 120.400 -0.054 0.000 2.155 58 K HA -0.024 4.052 4.320 -0.405 0.000 0.203 58 K C 2.294 178.878 176.600 -0.027 0.000 1.052 58 K CA 0.322 56.592 56.287 -0.029 0.000 0.948 58 K CB -0.075 32.438 32.500 0.023 0.000 0.728 58 K HN 0.196 8.446 8.250 -0.000 0.000 0.448 59 L N 1.316 122.541 121.223 0.003 0.000 2.046 59 L HA -0.213 3.884 4.340 -0.405 0.000 0.208 59 L C 2.429 179.215 176.870 -0.139 0.000 1.077 59 L CA 1.662 56.506 54.840 0.007 0.000 0.747 59 L CB -0.366 41.767 42.059 0.124 0.000 0.896 59 L HN 0.215 8.445 8.230 -0.000 0.000 0.432 60 S N -0.573 114.957 115.700 -0.284 0.000 2.399 60 S HA -0.264 3.963 4.470 -0.405 0.000 0.231 60 S C 2.099 176.539 174.600 -0.268 0.000 1.022 60 S CA 1.103 59.106 58.200 -0.328 0.000 0.983 60 S CB -0.484 62.352 63.200 -0.607 0.000 0.803 60 S HN 0.420 8.730 8.310 -0.000 0.000 0.480 61 R N 2.259 122.614 120.500 -0.242 0.000 2.096 61 R HA 0.196 4.293 4.340 -0.405 0.000 0.235 61 R C 2.340 178.468 176.300 -0.286 0.000 1.127 61 R CA 1.571 57.510 56.100 -0.269 0.000 0.968 61 R CB -1.337 28.855 30.300 -0.181 0.000 0.861 61 R HN 0.502 8.772 8.270 -0.000 0.000 0.440 62 A N 0.240 122.951 122.820 -0.182 0.000 1.930 62 A HA -0.060 4.016 4.320 -0.405 0.000 0.217 62 A C 2.217 179.513 177.584 -0.480 0.000 1.175 62 A CA 1.290 53.204 52.037 -0.204 0.000 0.627 62 A CB -0.516 18.384 19.000 -0.166 0.000 0.815 62 A HN 0.350 8.500 8.150 -0.000 0.000 0.443 63 L N -1.144 119.836 121.223 -0.406 0.000 2.093 63 L HA -0.146 3.950 4.340 -0.405 0.000 0.208 63 L C 2.801 179.368 176.870 -0.504 0.000 1.085 63 L CA 1.128 55.756 54.840 -0.353 0.000 0.755 63 L CB -0.434 41.425 42.059 -0.332 0.000 0.904 63 L HN 0.355 8.585 8.230 -0.000 0.000 0.435 64 R N -1.140 118.947 120.500 -0.688 0.000 2.152 64 R HA -0.175 3.922 4.340 -0.405 0.000 0.232 64 R C 2.113 177.916 176.300 -0.828 0.000 1.117 64 R CA 1.175 56.549 56.100 -1.210 0.000 0.981 64 R CB -0.246 29.599 30.300 -0.759 0.000 0.870 64 R HN 0.284 8.554 8.270 -0.000 0.000 0.451 65 Y N -1.011 119.018 120.300 -0.452 0.000 2.439 65 Y HA -0.148 4.157 4.550 -0.409 0.000 0.292 65 Y C 1.542 177.387 175.900 -0.091 0.000 1.130 65 Y CA 0.644 58.594 58.100 -0.251 0.000 1.254 65 Y CB -0.100 38.210 38.460 -0.250 0.000 1.000 65 Y HN 0.031 8.311 8.280 -0.000 0.000 0.554 66 Y N -2.288 118.019 120.300 0.011 0.000 2.516 66 Y HA -0.165 4.137 4.550 -0.412 0.000 0.291 66 Y C 1.824 177.827 175.900 0.172 0.000 1.131 66 Y CA -0.084 58.061 58.100 0.075 0.000 1.281 66 Y CB -0.943 37.542 38.460 0.042 0.000 1.013 66 Y HN 0.130 8.410 8.280 -0.000 0.000 0.554 67 Y N -0.916 119.499 120.300 0.193 0.000 2.181 67 Y HA -0.192 4.112 4.550 -0.410 0.000 0.288 67 Y C 2.553 178.514 175.900 0.100 0.000 1.146 67 Y CA 0.612 58.781 58.100 0.115 0.000 1.164 67 Y CB -1.346 37.157 38.460 0.071 0.000 0.982 67 Y HN -0.097 8.183 8.280 -0.000 0.000 0.515 68 V N -0.132 119.947 119.914 0.276 0.000 2.358 68 V HA -0.242 3.635 4.120 -0.405 0.000 0.246 68 V C 2.062 178.251 176.094 0.158 0.000 1.047 68 V CA 1.862 64.276 62.300 0.189 0.000 1.035 68 V CB -0.587 31.343 31.823 0.179 0.000 0.658 68 V HN 0.221 8.411 8.190 -0.000 0.000 0.452 69 K N -0.277 120.234 120.400 0.186 0.000 2.439 69 K HA 0.038 4.115 4.320 -0.405 0.000 0.197 69 K C 0.746 177.400 176.600 0.090 0.000 1.041 69 K CA 0.278 56.651 56.287 0.143 0.000 0.970 69 K CB -0.085 32.535 32.500 0.199 0.000 0.773 69 K HN 0.393 8.643 8.250 -0.000 0.000 0.479 70 N N 0.111 118.878 118.700 0.111 0.000 2.780 70 N HA -0.225 4.272 4.740 -0.405 0.000 0.248 70 N C 0.195 175.705 175.510 -0.001 0.000 1.102 70 N CA 0.604 53.692 53.050 0.064 0.000 0.697 70 N CB -1.042 37.469 38.487 0.040 0.000 1.028 70 N HN 0.264 8.644 8.380 -0.000 0.000 0.554 71 I N -0.378 120.167 120.570 -0.042 0.000 2.810 71 I HA 0.168 4.095 4.170 -0.405 0.000 0.262 71 I C 0.830 176.823 176.117 -0.208 0.000 1.131 71 I CA 0.871 62.020 61.300 -0.252 0.000 1.453 71 I CB 0.316 37.949 38.000 -0.613 0.000 1.161 71 I HN 0.046 8.256 8.210 -0.000 0.000 0.444 72 I N 0.773 121.308 120.570 -0.058 0.000 2.722 72 I HA 0.220 4.146 4.170 -0.405 0.000 0.295 72 I C -0.743 175.533 176.117 0.266 0.000 1.161 72 I CA -0.628 60.684 61.300 0.020 0.000 1.032 72 I CB 2.399 40.382 38.000 -0.029 0.000 1.244 72 I HN -0.036 8.174 8.210 -0.000 0.000 0.421 73 K N 4.006 124.504 120.400 0.164 0.000 2.400 73 K HA 0.644 4.720 4.320 -0.405 0.000 0.246 73 K C -1.201 175.381 176.600 -0.031 0.000 0.995 73 K CA -1.024 55.241 56.287 -0.036 0.000 0.840 73 K CB 2.365 34.801 32.500 -0.107 0.000 1.293 73 K HN 0.253 8.503 8.250 -0.000 0.000 0.445 74 K N 0.940 121.119 120.400 -0.369 0.000 2.174 74 K HA 0.202 4.279 4.320 -0.405 0.000 0.275 74 K C -1.160 175.262 176.600 -0.296 0.000 1.015 74 K CA -0.568 55.524 56.287 -0.325 0.000 0.933 74 K CB 1.510 33.787 32.500 -0.372 0.000 1.025 74 K HN 0.447 8.697 8.250 -0.000 0.000 0.463 75 V N 5.710 125.434 119.914 -0.318 0.000 2.353 75 V HA 0.124 4.001 4.120 -0.405 0.000 0.264 75 V C -0.340 175.622 176.094 -0.220 0.000 1.049 75 V CA -0.845 61.326 62.300 -0.215 0.000 0.896 75 V CB 0.322 32.037 31.823 -0.180 0.000 1.025 75 V HN 0.783 8.973 8.190 -0.000 0.000 0.475 76 N N 3.977 122.571 118.700 -0.177 0.000 2.412 76 N HA 0.120 4.616 4.740 -0.405 0.000 0.258 76 N C 1.289 176.721 175.510 -0.130 0.000 1.236 76 N CA 1.242 54.200 53.050 -0.154 0.000 0.882 76 N CB 0.854 39.268 38.487 -0.122 0.000 1.066 76 N HN 1.035 9.415 8.380 -0.000 0.000 0.465 77 G N 1.529 110.251 108.800 -0.130 0.000 2.198 77 G HA2 -0.284 3.433 3.960 -0.405 0.000 0.260 77 G HA3 -0.284 3.433 3.960 -0.405 0.000 0.260 77 G C -0.319 174.515 174.900 -0.111 0.000 1.025 77 G CA -0.011 45.024 45.100 -0.109 0.000 0.769 77 G HN 0.648 8.938 8.290 -0.000 0.000 0.507 78 Q N -0.290 119.423 119.800 -0.146 0.000 2.695 78 Q HA 0.286 4.383 4.340 -0.405 0.000 0.246 78 Q C -0.061 175.829 176.000 -0.183 0.000 0.961 78 Q CA -0.744 54.980 55.803 -0.131 0.000 0.708 78 Q CB 1.363 30.034 28.738 -0.111 0.000 1.282 78 Q HN 0.398 8.668 8.270 -0.000 0.000 0.482 79 K N 0.953 121.235 120.400 -0.196 0.000 2.543 79 K HA -0.111 3.966 4.320 -0.405 0.000 0.279 79 K C -0.214 176.250 176.600 -0.228 0.000 1.001 79 K CA 0.669 56.737 56.287 -0.366 0.000 1.088 79 K CB 0.040 32.307 32.500 -0.387 0.000 0.863 79 K HN 0.468 8.718 8.250 -0.000 0.000 0.488 80 F N -0.868 119.043 119.950 -0.066 0.000 2.935 80 F HA -0.259 4.025 4.527 -0.406 0.000 0.317 80 F C 0.154 175.909 175.800 -0.075 0.000 0.699 80 F CA 0.223 58.210 58.000 -0.022 0.000 1.127 80 F CB -1.987 36.973 39.000 -0.066 0.000 1.491 80 F HN 0.205 8.505 8.300 -0.000 0.000 0.337 81 V N 0.310 120.135 119.914 -0.148 0.000 2.427 81 V HA 0.558 4.435 4.120 -0.405 0.000 0.286 81 V C 0.037 175.817 176.094 -0.522 0.000 1.034 81 V CA -0.681 61.479 62.300 -0.232 0.000 0.893 81 V CB 1.524 33.251 31.823 -0.159 0.000 0.982 81 V HN 0.145 8.335 8.190 -0.000 0.000 0.452 82 Y N 2.387 122.355 120.300 -0.553 0.000 2.665 82 Y HA 0.677 4.989 4.550 -0.397 0.000 0.336 82 Y C -0.003 175.598 175.900 -0.498 0.000 1.085 82 Y CA -1.110 56.659 58.100 -0.553 0.000 1.096 82 Y CB 2.065 40.101 38.460 -0.706 0.000 1.301 82 Y HN 0.421 8.701 8.280 -0.000 0.000 0.493 83 K N 0.905 121.311 120.400 0.010 0.000 2.513 83 K HA 0.412 4.488 4.320 -0.405 0.000 0.251 83 K C -2.011 174.755 176.600 0.276 0.000 0.939 83 K CA -0.588 55.815 56.287 0.193 0.000 0.793 83 K CB 1.179 33.752 32.500 0.122 0.000 1.241 83 K HN 0.537 8.787 8.250 -0.000 0.000 0.431 84 F N 3.845 124.023 119.950 0.379 0.000 2.472 84 F HA 0.023 4.291 4.527 -0.432 0.000 0.364 84 F C 1.633 177.540 175.800 0.177 0.000 1.090 84 F CA -0.023 58.144 58.000 0.278 0.000 1.188 84 F CB 1.093 40.272 39.000 0.299 0.000 1.105 84 F HN 0.351 8.651 8.300 -0.000 0.000 0.536 85 V N 1.993 122.034 119.914 0.211 0.000 2.252 85 V HA -0.280 3.597 4.120 -0.405 0.000 0.249 85 V C 1.074 177.257 176.094 0.148 0.000 1.056 85 V CA 1.838 64.218 62.300 0.134 0.000 1.022 85 V CB -0.415 31.446 31.823 0.063 0.000 0.641 85 V HN 0.672 8.862 8.190 -0.000 0.000 0.445 86 S N -0.960 114.835 115.700 0.159 0.000 2.259 86 S HA 0.408 4.635 4.470 -0.405 0.000 0.181 86 S C -1.135 173.547 174.600 0.137 0.000 1.589 86 S CA -0.417 57.850 58.200 0.111 0.000 1.234 86 S CB 0.418 63.636 63.200 0.031 0.000 1.119 86 S HN 0.410 8.720 8.310 -0.000 0.000 0.458 87 Y N 4.800 125.129 120.300 0.048 0.000 2.341 87 Y HA 0.593 4.906 4.550 -0.396 0.000 0.337 87 Y C -2.035 173.817 175.900 -0.080 0.000 1.014 87 Y CA -2.018 56.055 58.100 -0.045 0.000 1.111 87 Y CB 1.345 39.781 38.460 -0.040 0.000 1.194 87 Y HN 0.332 8.612 8.280 -0.000 0.000 0.462 88 P HA 0.115 4.535 4.420 -0.000 0.000 0.263 88 P C 0.503 177.626 177.300 -0.296 0.000 1.448 88 P CA 0.231 62.876 63.100 -0.758 0.000 0.983 88 P CB 0.632 31.791 31.700 -0.901 0.000 1.481 89 E N 1.022 121.117 120.200 -0.175 0.000 2.147 89 E HA -0.186 3.921 4.350 -0.405 0.000 0.199 89 E C 1.571 178.123 176.600 -0.081 0.000 1.005 89 E CA 0.840 57.179 56.400 -0.101 0.000 0.810 89 E CB -0.929 28.733 29.700 -0.063 0.000 0.736 89 E HN 0.336 8.696 8.360 -0.000 0.000 0.460 90 I N -0.186 120.331 120.570 -0.089 0.000 3.083 90 I HA -0.135 3.792 4.170 -0.405 0.000 0.273 90 I C 1.185 177.304 176.117 0.003 0.000 1.297 90 I CA 0.524 61.756 61.300 -0.113 0.000 1.452 90 I CB 0.161 37.988 38.000 -0.290 0.000 1.078 90 I HN 0.127 8.337 8.210 -0.000 0.000 0.484 91 L N 0.165 121.386 121.223 -0.004 0.000 2.590 91 L HA 0.162 4.259 4.340 -0.405 0.000 0.227 91 L C 0.138 177.021 176.870 0.022 0.000 1.099 91 L CA 0.184 55.052 54.840 0.047 0.000 0.872 91 L CB -0.102 41.959 42.059 0.002 0.000 1.088 91 L HN 0.275 8.505 8.230 -0.000 0.000 0.479 92 N N 0.711 119.405 118.700 -0.010 0.000 3.012 92 N HA 0.288 4.785 4.740 -0.405 0.000 0.270 92 N C -0.310 175.203 175.510 0.004 0.000 1.469 92 N CA -0.150 52.895 53.050 -0.007 0.000 0.928 92 N CB 1.419 39.887 38.487 -0.031 0.000 1.219 92 N HN 0.115 8.495 8.380 -0.000 0.000 0.492 93 M N 0.000 119.618 119.600 0.030 0.000 2.572 93 M HA 0.000 4.237 4.480 -0.405 0.000 0.227 93 M CA 0.000 55.321 55.300 0.034 0.000 0.988 93 M CB 0.000 32.640 32.600 0.066 0.000 1.302 93 M HN 0.000 8.290 8.290 -0.000 0.000 0.411