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 1sfp_1_A DATA FIRST_RESID 4 DATA SEQUENCE LPRNTNcGGI LKEESGVIAT YYGPKTNcVW TIQMPPEYHV RVSIQYLQLN DATA SEQUENCE cNKESLEIID GLPGSPVLGK IcEGSLMDYR SSGSIMTVKY IREPEHPASF DATA SEQUENCE YEVLYFQDPQ A 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 4 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 4 L C 0.000 176.814 176.870 -0.093 0.000 1.165 4 L CA 0.000 54.781 54.840 -0.098 0.000 0.813 4 L CB 0.000 41.968 42.059 -0.152 0.000 0.961 5 P HA 0.059 4.479 4.420 -0.000 0.000 0.260 5 P C -0.797 176.467 177.300 -0.061 0.000 1.185 5 P CA -0.009 63.058 63.100 -0.056 0.000 0.763 5 P CB 0.660 32.337 31.700 -0.038 0.000 0.776 6 R N 3.646 124.127 120.500 -0.032 0.000 2.265 6 R HA 0.218 4.581 4.340 0.039 0.000 0.319 6 R C -0.223 176.079 176.300 0.004 0.000 1.006 6 R CA -0.535 55.547 56.100 -0.031 0.000 0.880 6 R CB 0.474 30.760 30.300 -0.023 0.000 1.077 6 R HN 0.438 8.708 8.270 -0.000 0.000 0.454 7 N N 2.472 121.172 118.700 0.001 0.000 2.424 7 N HA 0.087 4.850 4.740 0.039 0.000 0.271 7 N C -0.619 174.930 175.510 0.065 0.000 0.985 7 N CA -0.097 52.988 53.050 0.058 0.000 0.921 7 N CB 1.709 40.249 38.487 0.088 0.000 1.149 7 N HN 0.739 9.119 8.380 -0.000 0.000 0.492 8 T N -0.823 113.817 114.554 0.145 0.000 3.337 8 T HA 0.280 4.654 4.350 0.039 0.000 0.299 8 T C 0.110 175.005 174.700 0.324 0.000 0.998 8 T CA -0.631 61.582 62.100 0.188 0.000 0.948 8 T CB -0.166 68.763 68.868 0.100 0.000 1.170 8 T HN 0.209 8.449 8.240 -0.000 0.000 0.508 9 N N 1.006 119.891 118.700 0.307 0.000 2.424 9 N HA 0.180 4.943 4.740 0.039 0.000 0.257 9 N C -0.148 175.335 175.510 -0.045 0.000 1.250 9 N CA -0.736 52.417 53.050 0.170 0.000 0.946 9 N CB 1.069 39.614 38.487 0.097 0.000 1.175 9 N HN 0.351 8.731 8.380 -0.000 0.000 0.477 10 c N 1.954 120.207 118.600 -0.577 0.000 2.365 10 c HA 0.548 5.141 4.570 0.039 0.000 0.412 10 c C 0.962 174.532 174.090 -0.866 0.000 1.023 10 c CA 0.658 56.378 56.329 -1.015 0.000 1.287 10 c CB -2.450 39.189 42.510 -1.452 0.000 1.675 10 c HN 0.805 9.035 8.230 -0.000 0.000 0.520 11 G N 3.379 111.366 108.800 -1.356 0.000 2.728 11 G HA2 0.457 4.441 3.960 0.039 0.000 0.294 11 G HA3 0.457 4.441 3.960 0.039 0.000 0.294 11 G C -0.070 174.476 174.900 -0.589 0.000 1.342 11 G CA -0.365 43.926 45.100 -1.349 0.000 0.866 11 G HN 2.534 10.824 8.290 -0.000 0.000 0.534 12 G N -1.820 106.775 108.800 -0.342 0.000 2.326 12 G HA2 0.491 4.475 3.960 0.039 0.000 0.413 12 G HA3 0.491 4.475 3.960 0.039 0.000 0.413 12 G C -0.732 174.147 174.900 -0.035 0.000 1.444 12 G CA -0.208 44.821 45.100 -0.118 0.000 1.002 12 G HN 1.407 9.697 8.290 -0.000 0.000 0.649 13 I N 0.852 121.407 120.570 -0.025 0.000 2.371 13 I HA 0.383 4.576 4.170 0.039 0.000 0.290 13 I C 0.295 176.411 176.117 -0.001 0.000 1.028 13 I CA -0.394 60.897 61.300 -0.017 0.000 1.345 13 I CB 0.901 38.886 38.000 -0.024 0.000 1.407 13 I HN 0.259 8.469 8.210 -0.000 0.000 0.501 14 L N 7.715 128.922 121.223 -0.026 0.000 2.322 14 L HA 0.461 4.824 4.340 0.039 0.000 0.281 14 L C 0.603 177.458 176.870 -0.025 0.000 1.014 14 L CA -0.605 54.215 54.840 -0.035 0.000 0.815 14 L CB 1.419 43.373 42.059 -0.174 0.000 1.247 14 L HN 0.562 8.792 8.230 -0.000 0.000 0.421 15 K N 1.346 121.765 120.400 0.031 0.000 2.501 15 K HA 0.214 4.557 4.320 0.039 0.000 0.204 15 K C -0.220 176.420 176.600 0.068 0.000 1.067 15 K CA -0.266 56.042 56.287 0.035 0.000 1.060 15 K CB 1.156 33.665 32.500 0.015 0.000 0.873 15 K HN 0.529 8.779 8.250 -0.000 0.000 0.540 16 E N 1.600 121.880 120.200 0.133 0.000 2.383 16 E HA -0.024 4.349 4.350 0.039 0.000 0.264 16 E C 0.670 177.325 176.600 0.092 0.000 1.050 16 E CA 0.214 56.673 56.400 0.099 0.000 0.896 16 E CB 1.197 30.954 29.700 0.096 0.000 0.982 16 E HN 0.180 8.540 8.360 -0.000 0.000 0.424 17 E N 0.670 120.874 120.200 0.006 0.000 2.347 17 E HA -0.092 4.281 4.350 0.039 0.000 0.196 17 E C -0.247 176.325 176.600 -0.048 0.000 1.008 17 E CA 0.329 56.725 56.400 -0.007 0.000 0.852 17 E CB 0.356 30.040 29.700 -0.026 0.000 0.783 17 E HN 0.425 8.785 8.360 -0.000 0.000 0.505 18 S N -1.945 113.637 115.700 -0.197 0.000 2.552 18 S HA 0.729 5.222 4.470 0.039 0.000 0.272 18 S C -0.287 173.839 174.600 -0.790 0.000 1.150 18 S CA -0.565 57.303 58.200 -0.552 0.000 0.849 18 S CB 1.911 64.918 63.200 -0.322 0.000 1.113 18 S HN 0.152 8.462 8.310 -0.000 0.000 0.458 19 G N -0.039 107.922 108.800 -1.399 0.000 2.488 19 G HA2 0.600 4.583 3.960 0.039 0.000 0.301 19 G HA3 0.600 4.583 3.960 0.039 0.000 0.301 19 G C -2.074 172.339 174.900 -0.811 0.000 1.339 19 G CA -0.352 44.175 45.100 -0.955 0.000 0.803 19 G HN 1.331 9.621 8.290 -0.000 0.000 0.482 20 V N 0.402 120.127 119.914 -0.316 0.000 2.656 20 V HA 0.545 4.688 4.120 0.039 0.000 0.307 20 V C -0.399 175.637 176.094 -0.096 0.000 1.051 20 V CA -0.571 61.621 62.300 -0.179 0.000 0.893 20 V CB 1.721 33.453 31.823 -0.152 0.000 0.999 20 V HN 0.627 8.817 8.190 -0.000 0.000 0.426 21 I N 3.930 124.397 120.570 -0.171 0.000 2.321 21 I HA 0.758 4.952 4.170 0.039 0.000 0.291 21 I C 0.370 176.272 176.117 -0.358 0.000 0.998 21 I CA -0.056 60.998 61.300 -0.410 0.000 1.227 21 I CB 1.480 39.004 38.000 -0.793 0.000 1.368 21 I HN 0.762 8.972 8.210 -0.000 0.000 0.466 22 A N 4.005 126.621 122.820 -0.340 0.000 2.437 22 A HA 0.706 5.049 4.320 0.039 0.000 0.292 22 A C -0.166 177.046 177.584 -0.620 0.000 1.173 22 A CA -0.619 51.139 52.037 -0.464 0.000 0.785 22 A CB 0.992 19.796 19.000 -0.326 0.000 1.351 22 A HN 0.540 8.690 8.150 -0.000 0.000 0.431 23 T N 1.514 115.387 114.554 -1.134 0.000 2.849 23 T HA 0.136 4.509 4.350 0.039 0.000 0.289 23 T C -0.388 173.925 174.700 -0.645 0.000 1.010 23 T CA 1.316 62.621 62.100 -1.324 0.000 1.161 23 T CB -0.657 67.402 68.868 -1.349 0.000 0.989 23 T HN 0.509 8.749 8.240 -0.000 0.000 0.523 24 Y N 3.555 123.593 120.300 -0.436 0.000 2.313 24 Y HA 0.341 4.914 4.550 0.039 0.000 0.332 24 Y C -0.273 175.441 175.900 -0.310 0.000 1.071 24 Y CA -1.145 56.835 58.100 -0.200 0.000 1.169 24 Y CB 0.481 38.979 38.460 0.063 0.000 1.192 24 Y HN 0.643 8.923 8.280 -0.000 0.000 0.487 25 Y N 4.417 124.355 120.300 -0.604 0.000 2.555 25 Y HA 0.369 4.943 4.550 0.041 0.000 0.259 25 Y C 1.148 176.656 175.900 -0.653 0.000 1.179 25 Y CA -0.200 57.603 58.100 -0.496 0.000 1.230 25 Y CB 0.257 38.570 38.460 -0.246 0.000 1.146 25 Y HN 0.807 9.087 8.280 -0.000 0.000 0.526 26 G N 0.710 108.763 108.800 -1.245 0.000 2.525 26 G HA2 0.192 4.176 3.960 0.039 0.000 0.287 26 G HA3 0.192 4.176 3.960 0.039 0.000 0.287 26 G C -1.281 173.521 174.900 -0.163 0.000 1.350 26 G CA -0.919 43.854 45.100 -0.545 0.000 1.039 26 G HN -0.030 8.260 8.290 -0.000 0.000 0.513 27 P HA 0.042 4.462 4.420 -0.000 0.000 0.225 27 P C 0.445 177.859 177.300 0.190 0.000 1.156 27 P CA 0.582 63.751 63.100 0.115 0.000 0.787 27 P CB 0.294 32.048 31.700 0.090 0.000 0.802 28 K N 0.339 120.930 120.400 0.319 0.000 2.414 28 K HA 0.117 4.461 4.320 0.039 0.000 0.272 28 K C 1.319 178.075 176.600 0.261 0.000 0.993 28 K CA 0.869 57.296 56.287 0.233 0.000 0.964 28 K CB 0.269 32.838 32.500 0.115 0.000 0.925 28 K HN 0.078 8.328 8.250 -0.000 0.000 0.487 29 T N -1.667 112.973 114.554 0.143 0.000 3.044 29 T HA 0.156 4.529 4.350 0.039 0.000 0.260 29 T C -0.028 174.718 174.700 0.076 0.000 1.019 29 T CA -0.383 61.801 62.100 0.141 0.000 0.921 29 T CB -0.002 68.916 68.868 0.084 0.000 1.053 29 T HN 0.423 8.663 8.240 -0.000 0.000 0.533 30 N N 0.395 119.112 118.700 0.029 0.000 2.549 30 N HA 0.520 5.284 4.740 0.039 0.000 0.281 30 N C -1.798 173.636 175.510 -0.126 0.000 1.084 30 N CA -0.392 52.630 53.050 -0.046 0.000 0.862 30 N CB 1.379 39.824 38.487 -0.069 0.000 1.333 30 N HN 0.280 8.660 8.380 -0.000 0.000 0.523 31 c N 2.158 120.663 118.600 -0.158 0.000 2.408 31 c HA 0.682 5.275 4.570 0.039 0.000 0.321 31 c C -0.278 173.471 174.090 -0.568 0.000 1.245 31 c CA -0.864 55.156 56.329 -0.516 0.000 1.523 31 c CB 0.715 42.745 42.510 -0.799 0.000 2.178 31 c HN 0.378 8.608 8.230 -0.000 0.000 0.488 32 V N 3.275 122.812 119.914 -0.629 0.000 2.380 32 V HA 0.403 4.547 4.120 0.039 0.000 0.286 32 V C -0.683 175.189 176.094 -0.370 0.000 1.015 32 V CA -0.432 61.660 62.300 -0.346 0.000 0.834 32 V CB 0.745 32.444 31.823 -0.206 0.000 1.009 32 V HN 0.832 9.022 8.190 -0.000 0.000 0.428 33 W N 2.473 123.719 121.300 -0.090 0.000 2.391 33 W HA 0.504 5.186 4.660 0.037 0.000 0.311 33 W C -0.042 176.395 176.519 -0.136 0.000 1.087 33 W CA -0.534 56.740 57.345 -0.118 0.000 1.209 33 W CB 2.078 31.457 29.460 -0.134 0.000 1.273 33 W HN 0.333 8.513 8.180 -0.000 0.000 0.482 34 T N 4.841 119.427 114.554 0.053 0.000 2.791 34 T HA 0.431 4.804 4.350 0.039 0.000 0.288 34 T C -0.163 174.502 174.700 -0.059 0.000 0.999 34 T CA -0.438 61.654 62.100 -0.014 0.000 0.952 34 T CB 0.773 69.623 68.868 -0.030 0.000 0.938 34 T HN 0.083 8.323 8.240 -0.000 0.000 0.444 35 I N 3.656 124.163 120.570 -0.105 0.000 2.315 35 I HA 0.287 4.481 4.170 0.039 0.000 0.291 35 I C 0.437 176.512 176.117 -0.070 0.000 1.006 35 I CA -0.288 60.911 61.300 -0.168 0.000 1.265 35 I CB 0.887 38.704 38.000 -0.304 0.000 1.387 35 I HN 0.376 8.586 8.210 -0.000 0.000 0.475 36 Q N 6.967 126.740 119.800 -0.045 0.000 2.339 36 Q HA 0.524 4.887 4.340 0.039 0.000 0.268 36 Q C -0.858 175.145 176.000 0.004 0.000 1.027 36 Q CA -0.797 54.998 55.803 -0.014 0.000 0.759 36 Q CB 2.328 31.057 28.738 -0.015 0.000 1.244 36 Q HN 0.510 8.780 8.270 -0.000 0.000 0.464 37 M N 2.036 121.650 119.600 0.023 0.000 2.613 37 M HA 0.529 5.032 4.480 0.039 0.000 0.301 37 M C -2.235 174.092 176.300 0.045 0.000 1.205 37 M CA -2.573 52.746 55.300 0.032 0.000 0.950 37 M CB 0.083 32.731 32.600 0.080 0.000 1.585 37 M HN 0.268 8.558 8.290 -0.000 0.000 0.490 38 P HA 0.113 4.533 4.420 -0.000 0.000 0.269 38 P C -1.979 175.435 177.300 0.189 0.000 1.217 38 P CA -0.712 62.454 63.100 0.110 0.000 0.783 38 P CB -0.302 31.457 31.700 0.098 0.000 0.898 39 P HA -0.187 4.233 4.420 -0.000 0.000 0.216 39 P C 0.819 178.126 177.300 0.013 0.000 1.154 39 P CA 1.667 64.799 63.100 0.054 0.000 0.865 39 P CB -0.039 31.682 31.700 0.036 0.000 0.789 40 E N -3.005 117.201 120.200 0.010 0.000 2.437 40 E HA 0.038 4.412 4.350 0.039 0.000 0.189 40 E C -0.138 176.243 176.600 -0.365 0.000 1.054 40 E CA -0.218 56.064 56.400 -0.197 0.000 0.874 40 E CB -0.019 29.538 29.700 -0.238 0.000 1.011 40 E HN 0.333 8.693 8.360 -0.000 0.000 0.474 41 Y N -0.467 119.777 120.300 -0.092 0.000 2.458 41 Y HA 0.273 4.844 4.550 0.035 0.000 0.322 41 Y C 1.010 176.774 175.900 -0.226 0.000 1.259 41 Y CA -0.525 57.545 58.100 -0.051 0.000 1.302 41 Y CB 0.821 39.292 38.460 0.020 0.000 1.314 41 Y HN -0.022 8.258 8.280 -0.000 0.000 0.509 42 H N -0.934 118.263 119.070 0.213 0.000 2.824 42 H HA 0.644 5.232 4.556 0.052 0.000 0.345 42 H C -1.276 174.154 175.328 0.170 0.000 1.252 42 H CA -0.957 55.180 56.048 0.147 0.000 1.246 42 H CB 1.849 31.672 29.762 0.102 0.000 1.908 42 H HN 0.254 8.534 8.280 -0.000 0.000 0.601 43 V N 1.372 121.453 119.914 0.279 0.000 2.555 43 V HA 0.305 4.448 4.120 0.039 0.000 0.302 43 V C 0.005 176.243 176.094 0.240 0.000 1.038 43 V CA -0.771 61.667 62.300 0.230 0.000 0.887 43 V CB 1.914 33.831 31.823 0.158 0.000 0.991 43 V HN 0.555 8.745 8.190 -0.000 0.000 0.434 44 R N 3.143 123.807 120.500 0.273 0.000 2.514 44 R HA 0.768 5.131 4.340 0.039 0.000 0.301 44 R C -1.629 174.860 176.300 0.316 0.000 0.962 44 R CA -0.297 55.963 56.100 0.266 0.000 0.882 44 R CB 1.830 32.274 30.300 0.239 0.000 1.143 44 R HN 0.503 8.773 8.270 -0.000 0.000 0.452 45 V N 3.561 123.643 119.914 0.280 0.000 2.540 45 V HA 0.538 4.681 4.120 0.039 0.000 0.302 45 V C -0.894 175.364 176.094 0.273 0.000 1.035 45 V CA -0.533 61.929 62.300 0.270 0.000 0.873 45 V CB 2.201 34.153 31.823 0.215 0.000 0.992 45 V HN 0.926 9.116 8.190 -0.000 0.000 0.428 46 S N 5.869 121.710 115.700 0.236 0.000 2.532 46 S HA 0.717 5.210 4.470 0.039 0.000 0.299 46 S C -0.667 174.005 174.600 0.121 0.000 1.105 46 S CA -0.459 57.844 58.200 0.172 0.000 1.018 46 S CB 1.505 64.813 63.200 0.179 0.000 1.021 46 S HN 0.532 8.842 8.310 -0.000 0.000 0.483 47 I N 3.036 123.663 120.570 0.096 0.000 2.448 47 I HA 0.270 4.463 4.170 0.039 0.000 0.281 47 I C 0.938 177.055 176.117 -0.000 0.000 1.027 47 I CA -0.547 60.792 61.300 0.065 0.000 1.111 47 I CB 1.696 39.763 38.000 0.111 0.000 1.236 47 I HN 0.545 8.755 8.210 -0.000 0.000 0.452 48 Q N 3.887 123.639 119.800 -0.081 0.000 2.079 48 Q HA -0.008 4.355 4.340 0.039 0.000 0.200 48 Q C -0.722 175.027 176.000 -0.419 0.000 0.974 48 Q CA 1.573 57.185 55.803 -0.319 0.000 0.840 48 Q CB 0.275 28.747 28.738 -0.442 0.000 0.898 48 Q HN 0.538 8.808 8.270 -0.000 0.000 0.430 49 Y N -1.178 119.179 120.300 0.095 0.000 2.441 49 Y HA 0.435 5.010 4.550 0.042 0.000 0.334 49 Y C -0.910 175.061 175.900 0.119 0.000 1.061 49 Y CA -1.375 56.787 58.100 0.102 0.000 1.032 49 Y CB 1.258 39.786 38.460 0.114 0.000 1.266 49 Y HN -0.126 8.154 8.280 -0.000 0.000 0.441 50 L N 3.625 125.011 121.223 0.270 0.000 2.381 50 L HA 0.654 5.017 4.340 0.039 0.000 0.274 50 L C -1.224 175.761 176.870 0.191 0.000 0.988 50 L CA -0.395 54.571 54.840 0.210 0.000 0.824 50 L CB 1.915 44.067 42.059 0.155 0.000 1.263 50 L HN 0.721 8.951 8.230 -0.000 0.000 0.410 51 Q N 6.188 126.110 119.800 0.203 0.000 2.891 51 Q HA 0.488 4.851 4.340 0.039 0.000 0.242 51 Q C -1.362 174.752 176.000 0.190 0.000 0.959 51 Q CA -0.265 55.640 55.803 0.170 0.000 0.707 51 Q CB 1.596 30.423 28.738 0.148 0.000 1.283 51 Q HN 0.588 8.858 8.270 -0.000 0.000 0.480 52 L N 0.734 122.063 121.223 0.176 0.000 2.387 52 L HA 0.458 4.822 4.340 0.039 0.000 0.266 52 L C 0.463 177.423 176.870 0.151 0.000 1.059 52 L CA -1.061 53.900 54.840 0.201 0.000 0.801 52 L CB 0.862 43.036 42.059 0.192 0.000 1.223 52 L HN 0.450 8.680 8.230 -0.000 0.000 0.456 53 N N 0.428 119.223 118.700 0.159 0.000 2.415 53 N HA 0.005 4.769 4.740 0.039 0.000 0.250 53 N C 0.570 176.080 175.510 -0.000 0.000 1.127 53 N CA 0.009 53.094 53.050 0.058 0.000 0.945 53 N CB 0.838 39.314 38.487 -0.018 0.000 1.196 53 N HN 0.624 9.004 8.380 -0.000 0.000 0.499 54 c N 3.535 122.141 118.600 0.009 0.000 2.422 54 c HA 0.000 4.593 4.570 0.039 0.000 0.286 54 c C 2.075 176.142 174.090 -0.039 0.000 1.412 54 c CA 0.437 56.762 56.329 -0.006 0.000 1.786 54 c CB -1.398 41.117 42.510 0.008 0.000 1.835 54 c HN 0.748 8.978 8.230 -0.000 0.000 0.533 55 N N -0.033 118.631 118.700 -0.059 0.000 2.331 55 N HA -0.031 4.733 4.740 0.039 0.000 0.180 55 N C 1.604 177.042 175.510 -0.119 0.000 1.019 55 N CA 0.870 53.874 53.050 -0.076 0.000 0.881 55 N CB 0.145 38.590 38.487 -0.070 0.000 0.972 55 N HN 0.562 8.942 8.380 -0.000 0.000 0.435 56 K N -0.212 120.070 120.400 -0.197 0.000 2.440 56 K HA 0.157 4.501 4.320 0.039 0.000 0.207 56 K C -0.336 176.173 176.600 -0.152 0.000 1.112 56 K CA 0.186 56.319 56.287 -0.256 0.000 1.036 56 K CB 1.046 33.169 32.500 -0.629 0.000 0.935 56 K HN 0.305 8.555 8.250 -0.000 0.000 0.564 57 E N 0.803 120.941 120.200 -0.103 0.000 2.423 57 E HA 0.443 4.816 4.350 0.039 0.000 0.280 57 E C -1.215 175.322 176.600 -0.105 0.000 1.030 57 E CA -0.926 55.414 56.400 -0.101 0.000 0.812 57 E CB 1.886 31.646 29.700 0.100 0.000 1.313 57 E HN -0.014 8.346 8.360 -0.000 0.000 0.456 58 S N 0.367 115.935 115.700 -0.220 0.000 2.587 58 S HA 0.619 5.112 4.470 0.039 0.000 0.269 58 S C -1.756 172.770 174.600 -0.124 0.000 1.154 58 S CA -1.019 57.115 58.200 -0.109 0.000 0.824 58 S CB 1.489 64.638 63.200 -0.085 0.000 1.118 58 S HN 0.611 8.921 8.310 -0.000 0.000 0.462 59 L N 1.080 122.279 121.223 -0.040 0.000 2.365 59 L HA 0.787 5.150 4.340 0.039 0.000 0.273 59 L C -0.614 176.225 176.870 -0.050 0.000 1.000 59 L CA -0.122 54.698 54.840 -0.033 0.000 0.819 59 L CB 1.706 43.733 42.059 -0.053 0.000 1.284 59 L HN 0.998 9.228 8.230 -0.000 0.000 0.418 60 E N 4.709 124.876 120.200 -0.055 0.000 2.248 60 E HA 0.512 4.885 4.350 0.039 0.000 0.267 60 E C -1.619 174.916 176.600 -0.109 0.000 0.877 60 E CA -0.768 55.586 56.400 -0.077 0.000 0.759 60 E CB 1.477 31.140 29.700 -0.061 0.000 1.182 60 E HN 0.504 8.864 8.360 -0.000 0.000 0.418 61 I N 5.443 125.903 120.570 -0.184 0.000 2.378 61 I HA 0.412 4.606 4.170 0.039 0.000 0.291 61 I C -0.255 175.757 176.117 -0.174 0.000 0.992 61 I CA -0.707 60.440 61.300 -0.255 0.000 1.154 61 I CB 1.069 38.710 38.000 -0.599 0.000 1.315 61 I HN 0.576 8.786 8.210 -0.000 0.000 0.448 62 I N 4.557 125.060 120.570 -0.112 0.000 2.466 62 I HA 0.206 4.399 4.170 0.039 0.000 0.289 62 I C 0.013 176.106 176.117 -0.039 0.000 1.026 62 I CA -0.530 60.732 61.300 -0.063 0.000 1.078 62 I CB 2.243 40.216 38.000 -0.045 0.000 1.249 62 I HN 0.388 8.598 8.210 -0.000 0.000 0.429 63 D N 5.547 125.936 120.400 -0.018 0.000 2.801 63 D HA 0.457 5.120 4.640 0.039 0.000 0.232 63 D C 0.328 176.634 176.300 0.010 0.000 1.128 63 D CA 0.670 54.676 54.000 0.010 0.000 1.003 63 D CB -0.064 40.753 40.800 0.029 0.000 1.110 63 D HN 0.804 9.174 8.370 -0.000 0.000 0.477 64 G N 0.168 108.968 108.800 0.001 0.000 2.334 64 G HA2 -0.001 3.982 3.960 0.039 0.000 0.249 64 G HA3 -0.001 3.982 3.960 0.039 0.000 0.249 64 G C -0.923 173.970 174.900 -0.012 0.000 1.327 64 G CA -0.833 44.266 45.100 -0.002 0.000 0.979 64 G HN 0.232 8.522 8.290 -0.000 0.000 0.471 65 L N 1.758 122.973 121.223 -0.014 0.000 2.466 65 L HA 0.394 4.757 4.340 0.039 0.000 0.257 65 L C -1.830 175.026 176.870 -0.023 0.000 1.189 65 L CA -1.535 53.293 54.840 -0.021 0.000 0.813 65 L CB 0.622 42.669 42.059 -0.020 0.000 1.118 65 L HN 0.256 8.486 8.230 -0.000 0.000 0.471 66 P HA 0.036 4.456 4.420 -0.000 0.000 0.264 66 P C 0.579 177.863 177.300 -0.027 0.000 1.183 66 P CA 0.942 64.023 63.100 -0.032 0.000 0.763 66 P CB 0.613 32.289 31.700 -0.040 0.000 0.807 67 G N 1.222 110.007 108.800 -0.025 0.000 2.238 67 G HA2 -0.198 3.785 3.960 0.039 0.000 0.217 67 G HA3 -0.198 3.785 3.960 0.039 0.000 0.217 67 G C 0.504 175.395 174.900 -0.015 0.000 0.996 67 G CA -0.107 44.981 45.100 -0.020 0.000 0.632 67 G HN 0.575 8.865 8.290 -0.000 0.000 0.503 68 S N 1.709 117.400 115.700 -0.015 0.000 2.669 68 S HA 0.605 5.098 4.470 0.039 0.000 0.270 68 S C -2.121 172.473 174.600 -0.009 0.000 1.225 68 S CA -0.738 57.457 58.200 -0.009 0.000 0.991 68 S CB 1.165 64.360 63.200 -0.007 0.000 0.987 68 S HN 0.218 8.528 8.310 -0.000 0.000 0.552 69 P HA 0.101 4.521 4.420 -0.000 0.000 0.265 69 P C -1.101 176.195 177.300 -0.006 0.000 1.193 69 P CA -0.085 63.015 63.100 -0.000 0.000 0.765 69 P CB 0.254 31.960 31.700 0.010 0.000 0.823 70 V N 4.720 124.628 119.914 -0.010 0.000 2.583 70 V HA 0.076 4.220 4.120 0.039 0.000 0.287 70 V C 1.562 177.651 176.094 -0.009 0.000 1.051 70 V CA 0.184 62.471 62.300 -0.021 0.000 1.010 70 V CB 0.861 32.671 31.823 -0.021 0.000 0.988 70 V HN 0.524 8.714 8.190 -0.000 0.000 0.478 71 L N 3.188 124.393 121.223 -0.031 0.000 2.515 71 L HA 0.507 4.870 4.340 0.039 0.000 0.223 71 L C 0.932 177.834 176.870 0.053 0.000 1.079 71 L CA 0.699 55.554 54.840 0.025 0.000 0.857 71 L CB 0.407 42.479 42.059 0.021 0.000 1.050 71 L HN 0.842 9.072 8.230 -0.000 0.000 0.476 72 G N 0.306 109.085 108.800 -0.034 0.000 2.473 72 G HA2 0.223 4.206 3.960 0.039 0.000 0.298 72 G HA3 0.223 4.206 3.960 0.039 0.000 0.298 72 G C -1.794 173.084 174.900 -0.036 0.000 1.575 72 G CA -0.628 44.477 45.100 0.008 0.000 0.846 72 G HN -0.154 8.136 8.290 -0.000 0.000 0.585 73 K N 1.829 122.225 120.400 -0.007 0.000 2.464 73 K HA 0.597 4.940 4.320 0.039 0.000 0.252 73 K C 0.183 176.786 176.600 0.006 0.000 1.000 73 K CA -0.791 55.486 56.287 -0.018 0.000 0.951 73 K CB 0.492 32.980 32.500 -0.021 0.000 1.183 73 K HN 0.599 8.849 8.250 -0.000 0.000 0.445 74 I N 1.509 122.086 120.570 0.012 0.000 2.603 74 I HA 0.414 4.607 4.170 0.039 0.000 0.300 74 I C 0.170 176.312 176.117 0.042 0.000 1.017 74 I CA -0.948 60.379 61.300 0.045 0.000 1.098 74 I CB 1.689 39.740 38.000 0.084 0.000 1.279 74 I HN 0.724 8.934 8.210 -0.000 0.000 0.437 75 c N 1.403 120.035 118.600 0.053 0.000 3.836 75 c HA 0.445 5.039 4.570 0.039 0.000 0.470 75 c C 0.577 174.716 174.090 0.083 0.000 1.496 75 c CA -0.127 56.240 56.329 0.063 0.000 2.135 75 c CB -0.600 41.937 42.510 0.045 0.000 3.162 75 c HN 0.919 9.149 8.230 -0.000 0.000 0.666 76 E N 0.303 120.550 120.200 0.079 0.000 2.291 76 E HA 0.558 4.931 4.350 0.039 0.000 0.276 76 E C -0.312 176.341 176.600 0.090 0.000 0.896 76 E CA 0.419 56.872 56.400 0.089 0.000 0.774 76 E CB 1.533 31.277 29.700 0.074 0.000 1.227 76 E HN 0.545 8.905 8.360 -0.000 0.000 0.413 77 G N 1.513 110.379 108.800 0.110 0.000 2.340 77 G HA2 0.507 4.491 3.960 0.039 0.000 0.299 77 G HA3 0.507 4.491 3.960 0.039 0.000 0.299 77 G C -1.280 173.711 174.900 0.151 0.000 1.291 77 G CA -0.129 45.037 45.100 0.111 0.000 0.841 77 G HN 0.855 9.145 8.290 -0.000 0.000 0.500 78 S N -1.690 114.092 115.700 0.136 0.000 2.625 78 S HA 0.655 5.148 4.470 0.039 0.000 0.271 78 S C 0.175 174.809 174.600 0.057 0.000 1.161 78 S CA -0.032 58.263 58.200 0.160 0.000 0.820 78 S CB 1.232 64.617 63.200 0.309 0.000 1.137 78 S HN 1.943 10.253 8.310 -0.000 0.000 0.470 79 L N -0.717 120.496 121.223 -0.016 0.000 3.717 79 L HA -0.165 4.198 4.340 0.039 0.000 0.414 79 L C -0.291 176.545 176.870 -0.057 0.000 1.228 79 L CA 0.454 55.265 54.840 -0.048 0.000 0.918 79 L CB -1.768 40.278 42.059 -0.021 0.000 1.865 79 L HN 0.745 8.975 8.230 -0.000 0.000 0.922 80 M N 0.414 119.987 119.600 -0.044 0.000 2.180 80 M HA 0.355 4.858 4.480 0.039 0.000 0.358 80 M C 0.075 176.289 176.300 -0.144 0.000 1.233 80 M CA 0.295 55.528 55.300 -0.111 0.000 1.114 80 M CB 1.209 33.817 32.600 0.014 0.000 1.594 80 M HN 0.035 8.325 8.290 -0.000 0.000 0.467 81 D N 2.423 122.632 120.400 -0.320 0.000 2.696 81 D HA 0.415 5.079 4.640 0.039 0.000 0.251 81 D C -1.903 174.178 176.300 -0.364 0.000 1.188 81 D CA -0.160 53.721 54.000 -0.198 0.000 0.876 81 D CB 1.037 41.763 40.800 -0.123 0.000 1.334 81 D HN 0.335 8.705 8.370 -0.000 0.000 0.540 82 Y N 1.641 121.968 120.300 0.045 0.000 2.409 82 Y HA 0.530 5.081 4.550 0.001 0.000 0.343 82 Y C 0.206 176.142 175.900 0.059 0.000 0.973 82 Y CA -1.030 57.097 58.100 0.045 0.000 1.064 82 Y CB 1.966 40.453 38.460 0.045 0.000 1.207 82 Y HN 0.191 8.471 8.280 -0.000 0.000 0.452 83 R N 1.564 122.181 120.500 0.194 0.000 2.534 83 R HA 0.564 4.927 4.340 0.039 0.000 0.301 83 R C -0.597 175.796 176.300 0.156 0.000 0.961 83 R CA -0.626 55.562 56.100 0.146 0.000 0.871 83 R CB 1.181 31.517 30.300 0.060 0.000 1.170 83 R HN 0.838 9.108 8.270 -0.000 0.000 0.446 84 S N 1.743 117.552 115.700 0.182 0.000 2.585 84 S HA 0.055 4.548 4.470 0.039 0.000 0.273 84 S C 0.813 175.557 174.600 0.239 0.000 1.339 84 S CA -0.230 58.076 58.200 0.178 0.000 1.028 84 S CB 1.625 64.920 63.200 0.158 0.000 0.906 84 S HN 0.715 9.025 8.310 -0.000 0.000 0.528 85 S N 1.733 117.540 115.700 0.179 0.000 2.470 85 S HA 0.311 4.805 4.470 0.039 0.000 0.225 85 S C 1.031 175.770 174.600 0.231 0.000 1.006 85 S CA 0.035 58.357 58.200 0.203 0.000 0.934 85 S CB -0.483 62.783 63.200 0.110 0.000 0.778 85 S HN 1.063 9.373 8.310 -0.000 0.000 0.517 86 G N 0.643 109.512 108.800 0.115 0.000 3.234 86 G HA2 0.491 4.474 3.960 0.039 0.000 0.159 86 G HA3 0.491 4.474 3.960 0.039 0.000 0.159 86 G C 0.284 175.115 174.900 -0.115 0.000 1.175 86 G CA -0.113 44.963 45.100 -0.041 0.000 0.900 86 G HN 0.187 8.477 8.290 -0.000 0.000 0.621 87 S N -0.528 115.119 115.700 -0.089 0.000 2.548 87 S HA 0.360 4.853 4.470 0.039 0.000 0.215 87 S C 0.534 175.136 174.600 0.003 0.000 0.976 87 S CA 0.065 58.236 58.200 -0.049 0.000 0.908 87 S CB -0.227 62.956 63.200 -0.028 0.000 0.781 87 S HN 0.263 8.573 8.310 -0.000 0.000 0.519 88 I N 1.219 121.792 120.570 0.005 0.000 2.608 88 I HA 0.551 4.744 4.170 0.039 0.000 0.295 88 I C -0.703 175.422 176.117 0.013 0.000 1.049 88 I CA -0.633 60.670 61.300 0.005 0.000 1.063 88 I CB 2.052 40.049 38.000 -0.006 0.000 1.248 88 I HN 0.079 8.289 8.210 -0.000 0.000 0.424 89 M N 3.890 123.489 119.600 -0.000 0.000 2.433 89 M HA 0.499 5.003 4.480 0.039 0.000 0.290 89 M C -1.431 174.853 176.300 -0.027 0.000 1.173 89 M CA 0.080 55.377 55.300 -0.005 0.000 0.905 89 M CB 2.473 35.080 32.600 0.012 0.000 1.692 89 M HN 0.488 8.778 8.290 -0.000 0.000 0.462 90 T N 3.046 117.584 114.554 -0.027 0.000 2.829 90 T HA 0.705 5.078 4.350 0.039 0.000 0.280 90 T C -1.276 173.417 174.700 -0.011 0.000 0.999 90 T CA -0.554 61.537 62.100 -0.015 0.000 0.983 90 T CB 1.478 70.335 68.868 -0.018 0.000 0.968 90 T HN 0.474 8.714 8.240 -0.000 0.000 0.446 91 V N 3.826 123.770 119.914 0.050 0.000 2.384 91 V HA 0.534 4.677 4.120 0.039 0.000 0.287 91 V C 0.008 176.227 176.094 0.208 0.000 1.020 91 V CA -0.756 61.594 62.300 0.084 0.000 0.850 91 V CB 1.493 33.351 31.823 0.058 0.000 0.987 91 V HN 0.722 8.912 8.190 -0.000 0.000 0.436 92 K N 4.288 124.757 120.400 0.116 0.000 2.376 92 K HA 0.527 4.870 4.320 0.039 0.000 0.257 92 K C -1.810 174.870 176.600 0.133 0.000 0.939 92 K CA -0.661 55.688 56.287 0.102 0.000 0.809 92 K CB 1.794 34.293 32.500 -0.002 0.000 1.121 92 K HN 0.647 8.897 8.250 -0.000 0.000 0.425 93 Y N 4.526 124.860 120.300 0.056 0.000 2.409 93 Y HA 0.599 5.171 4.550 0.036 0.000 0.339 93 Y C -1.327 174.573 175.900 -0.000 0.000 1.033 93 Y CA -0.796 57.310 58.100 0.009 0.000 1.094 93 Y CB 1.039 39.540 38.460 0.069 0.000 1.210 93 Y HN 0.538 8.818 8.280 -0.000 0.000 0.456 94 I N 6.232 126.340 120.570 -0.770 0.000 2.686 94 I HA 0.560 4.753 4.170 0.039 0.000 0.295 94 I C -1.150 174.525 176.117 -0.737 0.000 1.114 94 I CA -0.787 60.183 61.300 -0.550 0.000 1.038 94 I CB 2.280 40.118 38.000 -0.270 0.000 1.238 94 I HN 0.746 8.956 8.210 -0.000 0.000 0.420 95 R N 3.498 123.793 120.500 -0.342 0.000 2.799 95 R HA 0.578 4.941 4.340 0.039 0.000 0.270 95 R C -1.360 174.948 176.300 0.013 0.000 1.010 95 R CA -0.960 55.075 56.100 -0.110 0.000 0.916 95 R CB 1.455 31.843 30.300 0.146 0.000 1.228 95 R HN 0.277 8.547 8.270 -0.000 0.000 0.469 96 E N 1.735 121.973 120.200 0.064 0.000 2.354 96 E HA 0.089 4.462 4.350 0.039 0.000 0.269 96 E C -1.609 175.064 176.600 0.122 0.000 1.036 96 E CA -1.806 54.636 56.400 0.069 0.000 0.876 96 E CB 1.311 31.042 29.700 0.051 0.000 1.009 96 E HN 0.452 8.812 8.360 -0.000 0.000 0.416 97 P HA -0.173 4.247 4.420 -0.000 0.000 0.216 97 P C 0.592 177.951 177.300 0.099 0.000 1.150 97 P CA 1.420 64.573 63.100 0.088 0.000 0.837 97 P CB 0.282 32.017 31.700 0.060 0.000 0.786 98 E N -1.580 118.681 120.200 0.103 0.000 2.347 98 E HA -0.108 4.265 4.350 0.039 0.000 0.196 98 E C 1.017 177.708 176.600 0.152 0.000 1.008 98 E CA 0.311 56.773 56.400 0.104 0.000 0.852 98 E CB -0.330 29.422 29.700 0.086 0.000 0.783 98 E HN 0.490 8.850 8.360 -0.000 0.000 0.505 99 H N 1.908 121.021 119.070 0.070 0.000 2.519 99 H HA 0.178 4.757 4.556 0.038 0.000 0.316 99 H C -2.389 173.016 175.328 0.127 0.000 1.065 99 H CA -2.344 53.758 56.048 0.091 0.000 1.264 99 H CB 1.291 31.106 29.762 0.088 0.000 1.413 99 H HN -0.136 8.144 8.280 -0.000 0.000 0.465 100 P HA 0.064 4.484 4.420 -0.000 0.000 0.271 100 P C -0.559 176.590 177.300 -0.253 0.000 1.216 100 P CA -0.365 62.643 63.100 -0.153 0.000 0.771 100 P CB 0.789 32.436 31.700 -0.089 0.000 0.864 101 A N 3.780 126.628 122.820 0.046 0.000 2.511 101 A HA 0.274 4.617 4.320 0.039 0.000 0.242 101 A C 0.668 178.337 177.584 0.143 0.000 1.069 101 A CA 0.068 52.196 52.037 0.151 0.000 0.763 101 A CB -0.421 18.607 19.000 0.046 0.000 1.001 101 A HN 0.560 8.710 8.150 -0.000 0.000 0.498 102 S N 0.690 116.536 115.700 0.243 0.000 2.614 102 S HA 0.413 4.906 4.470 0.039 0.000 0.265 102 S C -0.034 174.679 174.600 0.188 0.000 1.303 102 S CA -0.334 58.023 58.200 0.262 0.000 1.000 102 S CB 0.385 63.787 63.200 0.336 0.000 0.935 102 S HN 0.625 8.935 8.310 -0.000 0.000 0.551 103 F N 2.998 122.989 119.950 0.070 0.000 2.529 103 F HA 0.432 4.983 4.527 0.041 0.000 0.365 103 F C -0.419 175.393 175.800 0.020 0.000 1.102 103 F CA -0.137 57.835 58.000 -0.048 0.000 1.271 103 F CB 0.030 39.046 39.000 0.027 0.000 1.120 103 F HN 0.566 8.866 8.300 -0.000 0.000 0.579 104 Y N 1.806 121.578 120.300 -0.879 0.000 2.581 104 Y HA 0.642 5.217 4.550 0.041 0.000 0.337 104 Y C -1.651 173.739 175.900 -0.850 0.000 1.108 104 Y CA -1.609 56.083 58.100 -0.680 0.000 1.033 104 Y CB 1.008 39.283 38.460 -0.307 0.000 1.318 104 Y HN 0.617 8.897 8.280 -0.000 0.000 0.459 105 E N 1.622 121.626 120.200 -0.326 0.000 2.274 105 E HA 0.673 5.047 4.350 0.039 0.000 0.269 105 E C -2.037 174.514 176.600 -0.083 0.000 0.891 105 E CA -0.867 55.381 56.400 -0.253 0.000 0.784 105 E CB 2.586 32.173 29.700 -0.189 0.000 1.225 105 E HN 0.635 8.995 8.360 -0.000 0.000 0.412 106 V N 5.308 125.164 119.914 -0.096 0.000 2.487 106 V HA 0.413 4.557 4.120 0.039 0.000 0.298 106 V C -0.295 175.768 176.094 -0.053 0.000 1.028 106 V CA -0.706 61.559 62.300 -0.058 0.000 0.860 106 V CB 1.350 33.112 31.823 -0.102 0.000 0.991 106 V HN 0.599 8.789 8.190 -0.000 0.000 0.427 107 L N 5.711 126.920 121.223 -0.024 0.000 2.343 107 L HA 0.660 5.023 4.340 0.039 0.000 0.275 107 L C -0.703 176.092 176.870 -0.125 0.000 1.056 107 L CA -0.661 54.092 54.840 -0.145 0.000 0.804 107 L CB 1.200 43.224 42.059 -0.058 0.000 1.203 107 L HN 0.769 8.999 8.230 -0.000 0.000 0.440 108 Y N 0.183 120.189 120.300 -0.491 0.000 2.512 108 Y HA 0.796 5.366 4.550 0.033 0.000 0.348 108 Y C -1.406 174.066 175.900 -0.713 0.000 0.990 108 Y CA -1.684 56.204 58.100 -0.353 0.000 1.033 108 Y CB 1.250 39.602 38.460 -0.179 0.000 1.259 108 Y HN 0.218 8.498 8.280 -0.000 0.000 0.461 109 F N 1.037 121.051 119.950 0.107 0.000 2.578 109 F HA 0.397 4.942 4.527 0.030 0.000 0.311 109 F C -0.143 175.728 175.800 0.118 0.000 1.094 109 F CA -1.062 56.962 58.000 0.040 0.000 0.923 109 F CB 2.430 41.438 39.000 0.014 0.000 1.230 109 F HN 0.645 8.945 8.300 -0.000 0.000 0.450 110 Q N 2.043 121.992 119.800 0.247 0.000 2.337 110 Q HA 0.135 4.499 4.340 0.039 0.000 0.270 110 Q C -1.416 174.730 176.000 0.243 0.000 1.002 110 Q CA 0.090 56.011 55.803 0.198 0.000 0.888 110 Q CB 0.848 29.619 28.738 0.055 0.000 1.222 110 Q HN 0.589 8.859 8.270 -0.000 0.000 0.400 111 D N 5.934 126.507 120.400 0.289 0.000 2.505 111 D HA 0.406 5.069 4.640 0.039 0.000 0.250 111 D C -2.577 173.932 176.300 0.348 0.000 1.164 111 D CA -1.928 52.230 54.000 0.264 0.000 0.870 111 D CB 1.583 42.510 40.800 0.212 0.000 1.160 111 D HN 0.322 8.692 8.370 -0.000 0.000 0.549 112 P HA 0.132 4.552 4.420 -0.000 0.000 0.276 112 P C -0.052 177.407 177.300 0.265 0.000 1.261 112 P CA -0.549 62.695 63.100 0.241 0.000 0.800 112 P CB 0.862 32.672 31.700 0.185 0.000 1.066 113 Q N -0.529 119.362 119.800 0.151 0.000 2.443 113 Q HA 0.486 4.849 4.340 0.039 0.000 0.232 113 Q C 0.061 176.118 176.000 0.094 0.000 1.026 113 Q CA 0.098 55.959 55.803 0.097 0.000 0.924 113 Q CB 0.610 29.389 28.738 0.069 0.000 1.256 113 Q HN 0.554 8.824 8.270 -0.000 0.000 0.519 114 A N 0.000 122.833 122.820 0.021 0.000 2.254 114 A HA 0.000 4.343 4.320 0.039 0.000 0.244 114 A CA 0.000 52.052 52.037 0.025 0.000 0.836 114 A CB 0.000 18.968 19.000 -0.053 0.000 0.831 114 A HN 0.000 8.150 8.150 -0.000 0.000 0.486