data_nef_c18080_2llm save_entry_information _nef_nmr_meta_data.sf_category nef_nmr_meta_data _nef_nmr_meta_data.sf_framecode entry_information _nef_nmr_meta_data.format_name nmr_exchange_format _nef_nmr_meta_data.format_version 1.1 save_ save_assembly _nef_molecular_system.sf_category nef_molecular_system _nef_molecular_system.sf_framecode assembly loop_ _nef_sequence.index _nef_sequence.chain_code _nef_sequence.sequence_code _nef_sequence.residue_name _nef_sequence.linking _nef_sequence.residue_variant _nef_sequence.cis_peptide 1 A 1 GLY start . false 2 A 2 SER middle . . 3 A 3 GLN middle . . 4 A 4 LYS middle . . 5 A 5 LEU middle . . 6 A 6 VAL middle . . 7 A 7 PHE middle . . 8 A 8 PHE middle . . 9 A 9 ALA middle . . 10 A 10 GLU middle . . 11 A 11 ASP middle . . 12 A 12 VAL middle . . 13 A 13 GLY middle . false 14 A 14 SER middle . . 15 A 15 ASN middle . . 16 A 16 LYS middle . . 17 A 17 GLY middle . false 18 A 18 ALA middle . . 19 A 19 ILE middle . . 20 A 20 ILE middle . . 21 A 21 GLY middle . false 22 A 22 LEU middle . . 23 A 23 MET middle . . 24 A 24 VAL middle . . 25 A 25 GLY middle . false 26 A 26 GLY middle . false 27 A 27 VAL middle . . 28 A 28 VAL middle . . 29 A 29 ILE middle . . 30 A 30 ALA middle . . 31 A 31 THR middle . . 32 A 32 VAL middle . . 33 A 33 ILE middle . . 34 A 34 VAL middle . . 35 A 35 ILE middle . . 36 A 36 THR middle . . 37 A 37 LEU middle . . 38 A 38 VAL middle . . 39 A 39 MET middle . . 40 A 40 LEU middle . . 41 A 41 LYS middle . . 42 A 42 LYS middle . . 43 A 43 LYS end . . stop_ save_ save_assigned_chem_shift_list_1 _nef_chemical_shift_list.sf_category nef_chemical_shift_list _nef_chemical_shift_list.sf_framecode assigned_chem_shift_list_1 loop_ _nef_chemical_shift.chain_code _nef_chemical_shift.sequence_code _nef_chemical_shift.residue_name _nef_chemical_shift.atom_name _nef_chemical_shift.element _nef_chemical_shift.isotope_number _nef_chemical_shift.value _nef_chemical_shift.value_uncertainty A 1 GLY HA2 H 1 4.018 0.000 A 1 GLY HA3 H 1 4.018 0.000 A 1 GLY CA C 13 40.899 0.000 A 2 SER H H 1 8.902 0.000 A 2 SER HA H 1 4.722 0.000 A 2 SER HB3 H 1 4.578 0.000 A 2 SER CA C 13 56.168 0.000 A 2 SER N N 15 116.055 0.000 A 3 GLN H H 1 8.817 0.000 A 3 GLN HA H 1 4.329 0.000 A 3 GLN HB3 H 1 2.168 0.000 A 3 GLN HE2y H 1 7.521 0.000 A 3 GLN HE2x H 1 6.901 0.000 A 3 GLN HG3 H 1 2.455 0.000 A 3 GLN CA C 13 54.674 0.000 A 3 GLN CB C 13 26.279 0.000 A 3 GLN CG C 13 31.474 0.000 A 3 GLN N N 15 123.740 0.000 A 3 GLN NE2 N 15 111.630 0.000 A 4 LYS H H 1 8.442 0.000 A 4 LYS HA H 1 4.286 0.000 A 4 LYS HB3 H 1 1.921 0.000 A 4 LYS HD3 H 1 1.813 0.000 A 4 LYS HE3 H 1 3.085 0.000 A 4 LYS HGy H 1 1.658 0.000 A 4 LYS CA C 13 55.656 0.000 A 4 LYS CB C 13 30.427 0.000 A 4 LYS CD C 13 26.538 0.000 A 4 LYS CE C 13 39.592 0.000 A 4 LYS CG C 13 22.512 0.000 A 4 LYS N N 15 120.182 0.000 A 5 LEU H H 1 8.181 0.000 A 5 LEU HA H 1 4.333 0.000 A 5 LEU HB3 H 1 1.754 0.000 A 5 LEU HDx% H 1 1.085 0.000 A 5 LEU HDy% H 1 1.013 0.000 A 5 LEU HG H 1 1.844 0.000 A 5 LEU CA C 13 54.479 0.000 A 5 LEU CB C 13 39.457 0.000 A 5 LEU CD1 C 13 22.432 0.000 A 5 LEU CD2 C 13 21.475 0.000 A 5 LEU CG C 13 24.931 0.000 A 5 LEU N N 15 119.225 0.000 A 6 VAL H H 1 7.749 0.000 A 6 VAL HA H 1 3.859 0.000 A 6 VAL HB H 1 2.152 0.000 A 6 VAL HG1% H 1 1.045 0.000 A 6 VAL HG2% H 1 0.931 0.000 A 6 VAL CA C 13 62.483 0.000 A 6 VAL CB C 13 29.618 0.000 A 6 VAL CG1 C 13 19.438 0.000 A 6 VAL CG2 C 13 18.621 0.000 A 6 VAL N N 15 118.118 0.000 A 7 PHE H H 1 7.989 0.000 A 7 PHE HA H 1 4.511 0.000 A 7 PHE HB3 H 1 3.206 0.000 A 7 PHE HD1 H 1 7.256 0.000 A 7 PHE HD2 H 1 7.256 0.000 A 7 PHE CA C 13 57.016 0.000 A 7 PHE CB C 13 36.183 0.000 A 7 PHE N N 15 119.494 0.000 A 8 PHE H H 1 8.031 0.000 A 8 PHE HA H 1 4.445 0.000 A 8 PHE HB3 H 1 3.277 0.000 A 8 PHE HD1 H 1 7.278 0.000 A 8 PHE HD2 H 1 7.278 0.000 A 8 PHE CA C 13 57.437 0.000 A 8 PHE CB C 13 36.634 0.000 A 8 PHE N N 15 118.388 0.000 A 9 ALA H H 1 8.246 0.000 A 9 ALA HA H 1 4.066 0.000 A 9 ALA HB% H 1 1.566 0.000 A 9 ALA CA C 13 52.027 0.000 A 9 ALA CB C 13 16.190 0.000 A 9 ALA N N 15 120.899 0.000 A 10 GLU H H 1 8.167 0.000 A 10 GLU HA H 1 4.239 0.000 A 10 GLU HB3 H 1 2.226 0.000 A 10 GLU HGy H 1 2.699 0.000 A 10 GLU CA C 13 55.032 0.000 A 10 GLU CB C 13 26.033 0.000 A 10 GLU CG C 13 30.933 0.000 A 10 GLU N N 15 115.098 0.000 A 11 ASP H H 1 8.174 0.000 A 11 ASP HA H 1 4.711 0.000 A 11 ASP HB3 H 1 2.922 0.000 A 11 ASP CA C 13 52.033 0.000 A 11 ASP N N 15 118.059 0.000 A 12 VAL H H 1 7.846 0.000 A 12 VAL HA H 1 4.059 0.000 A 12 VAL HB H 1 2.174 0.000 A 12 VAL HG1% H 1 0.927 0.000 A 12 VAL HG2% H 1 0.927 0.000 A 12 VAL CA C 13 61.057 0.000 A 12 VAL CB C 13 29.513 0.000 A 12 VAL CG1 C 13 18.769 0.000 A 12 VAL N N 15 116.474 0.000 A 13 GLY H H 1 8.163 0.000 A 13 GLY HA2 H 1 3.995 0.000 A 13 GLY HA3 H 1 3.995 0.000 A 13 GLY CA C 13 43.545 0.000 A 13 GLY N N 15 107.383 0.000 A 14 SER H H 1 8.031 0.000 A 14 SER HA H 1 4.567 0.000 A 14 SER HBy H 1 4.065 0.000 A 14 SER CA C 13 56.065 0.000 A 14 SER CB C 13 61.566 0.000 A 14 SER N N 15 113.723 0.000 A 15 ASN H H 1 8.334 0.000 A 15 ASN HA H 1 4.889 0.000 A 15 ASN HBy H 1 3.018 0.000 A 15 ASN HD2x H 1 7.050 0.000 A 15 ASN HD2y H 1 7.792 0.000 A 15 ASN CA C 13 51.205 0.000 A 15 ASN CB C 13 36.680 0.000 A 15 ASN N N 15 120.384 0.000 A 15 ASN ND2 N 15 112.791 0.000 A 16 LYS H H 1 8.610 0.000 A 16 LYS HA H 1 4.159 0.000 A 16 LYS HBy H 1 1.943 0.000 A 16 LYS HD3 H 1 1.811 0.000 A 16 LYS HE3 H 1 3.074 0.000 A 16 LYS HGy H 1 1.628 0.000 A 16 LYS CA C 13 56.438 0.000 A 16 LYS CB C 13 30.170 0.000 A 16 LYS CD C 13 26.639 0.000 A 16 LYS CE C 13 39.572 0.000 A 16 LYS CG C 13 22.808 0.000 A 16 LYS N N 15 121.348 0.000 A 17 GLY H H 1 8.620 0.000 A 17 GLY HAy H 1 4.018 0.000 A 17 GLY HAx H 1 3.828 0.000 A 17 GLY CA C 13 44.775 0.000 A 17 GLY N N 15 106.755 0.000 A 18 ALA H H 1 8.099 0.000 A 18 ALA HA H 1 4.200 0.000 A 18 ALA HB% H 1 1.579 0.000 A 18 ALA CA C 13 52.412 0.000 A 18 ALA CB C 13 16.212 0.000 A 18 ALA N N 15 122.574 0.000 A 19 ILE H H 1 7.899 0.000 A 19 ILE HA H 1 3.898 0.000 A 19 ILE HB H 1 2.133 0.000 A 19 ILE HD1% H 1 0.990 0.000 A 19 ILE HG1y H 1 1.839 0.000 A 19 ILE HG2% H 1 1.069 0.000 A 19 ILE CA C 13 61.770 0.000 A 19 ILE CB C 13 35.134 0.000 A 19 ILE CD1 C 13 10.376 0.000 A 19 ILE CG1 C 13 26.553 0.000 A 19 ILE CG2 C 13 15.343 0.000 A 19 ILE N N 15 116.264 0.000 A 20 ILE H H 1 8.210 0.000 A 20 ILE HA H 1 3.839 0.000 A 20 ILE HB H 1 2.110 0.000 A 20 ILE HD1% H 1 0.979 0.000 A 20 ILE HG13 H 1 1.898 0.000 A 20 ILE HG2% H 1 1.014 0.000 A 20 ILE CA C 13 62.615 0.000 A 20 ILE CB C 13 34.972 0.000 A 20 ILE CD1 C 13 10.600 0.000 A 20 ILE CG1 C 13 26.816 0.000 A 20 ILE CG2 C 13 15.151 0.000 A 20 ILE N N 15 119.344 0.000 A 21 GLY H H 1 8.531 0.000 A 21 GLY HA2 H 1 3.749 0.000 A 21 GLY HA3 H 1 3.749 0.000 A 21 GLY CA C 13 45.299 0.000 A 21 GLY N N 15 106.546 0.000 A 22 LEU H H 1 8.310 0.000 A 22 LEU HA H 1 4.122 0.000 A 22 LEU HBy H 1 1.712 0.000 A 22 LEU HD1% H 1 0.986 0.000 A 22 LEU HG H 1 1.953 0.000 A 22 LEU CA C 13 55.894 0.000 A 22 LEU CB C 13 39.708 0.000 A 22 LEU CD1 C 13 21.959 0.000 A 22 LEU CG C 13 24.534 0.000 A 22 LEU N N 15 120.869 0.000 A 23 MET H H 1 8.263 0.000 A 23 MET HA H 1 4.167 0.000 A 23 MET HBy H 1 2.414 0.000 A 23 MET HGy H 1 2.503 0.000 A 23 MET CA C 13 56.961 0.000 A 23 MET CB C 13 30.421 0.000 A 23 MET CG C 13 30.513 0.000 A 23 MET N N 15 117.191 0.000 A 24 VAL H H 1 8.682 0.000 A 24 VAL HA H 1 3.601 0.000 A 24 VAL HB H 1 2.290 0.000 A 24 VAL HG1% H 1 0.962 0.000 A 24 VAL HG2% H 1 1.142 0.000 A 24 VAL CA C 13 64.681 0.000 A 24 VAL CB C 13 28.867 0.000 A 24 VAL CG1 C 13 18.855 0.000 A 24 VAL CG2 C 13 20.841 0.000 A 24 VAL N N 15 117.660 0.000 A 25 GLY H H 1 8.774 0.000 A 25 GLY HA2 H 1 3.669 0.000 A 25 GLY HA3 H 1 3.669 0.000 A 25 GLY CA C 13 45.063 0.000 A 25 GLY N N 15 106.038 0.000 A 26 GLY H H 1 8.806 0.000 A 26 GLY HA2 H 1 3.711 0.000 A 26 GLY HA3 H 1 3.711 0.000 A 26 GLY CA C 13 44.968 0.000 A 26 GLY N N 15 108.191 0.000 A 27 VAL H H 1 8.280 0.000 A 27 VAL HA H 1 3.697 0.000 A 27 VAL HB H 1 2.377 0.000 A 27 VAL HG1% H 1 1.138 0.000 A 27 VAL HG2% H 1 0.977 0.000 A 27 VAL CA C 13 64.557 0.000 A 27 VAL CB C 13 28.836 0.000 A 27 VAL CG1 C 13 20.692 0.000 A 27 VAL CG2 C 13 18.824 0.000 A 27 VAL N N 15 120.729 0.000 A 28 VAL H H 1 8.577 0.000 A 28 VAL HA H 1 3.563 0.000 A 28 VAL HB H 1 2.386 0.000 A 28 VAL HG1% H 1 1.103 0.000 A 28 VAL HG2% H 1 0.925 0.000 A 28 VAL CA C 13 65.280 0.000 A 28 VAL CB C 13 28.839 0.000 A 28 VAL CG1 C 13 20.598 0.000 A 28 VAL CG2 C 13 18.842 0.000 A 28 VAL N N 15 122.275 0.000 A 29 ILE H H 1 8.527 0.000 A 29 ILE HA H 1 3.661 0.000 A 29 ILE HB H 1 2.044 0.000 A 29 ILE HD1% H 1 0.838 0.000 A 29 ILE HG1y H 1 1.841 0.000 A 29 ILE HG2% H 1 0.943 0.000 A 29 ILE CA C 13 63.131 0.000 A 29 ILE CB C 13 34.769 0.000 A 29 ILE CD1 C 13 10.039 0.000 A 29 ILE CG1 C 13 27.009 0.000 A 29 ILE CG2 C 13 14.864 0.000 A 29 ILE N N 15 118.627 0.000 A 30 ALA H H 1 8.645 0.000 A 30 ALA HA H 1 3.973 0.000 A 30 ALA HB% H 1 1.507 0.000 A 30 ALA CA C 13 53.382 0.000 A 30 ALA CB C 13 15.554 0.000 A 30 ALA N N 15 120.541 0.000 A 31 THR H H 1 8.238 0.000 A 31 THR HA H 1 3.775 0.000 A 31 THR HB H 1 4.399 0.000 A 31 THR HG2% H 1 1.212 0.000 A 31 THR CA C 13 66.027 0.000 A 31 THR CB C 13 65.255 0.000 A 31 THR CG2 C 13 19.020 0.000 A 31 THR N N 15 113.932 0.000 A 32 VAL H H 1 8.324 0.000 A 32 VAL HA H 1 3.609 0.000 A 32 VAL HB H 1 2.370 0.000 A 32 VAL HGx% H 1 1.121 0.000 A 32 VAL HGy% H 1 0.980 0.000 A 32 VAL CA C 13 64.669 0.000 A 32 VAL CB C 13 28.895 0.000 A 32 VAL CG1 C 13 20.428 0.000 A 32 VAL CG2 C 13 18.950 0.000 A 32 VAL N N 15 120.206 0.000 A 33 ILE H H 1 8.520 0.000 A 33 ILE HA H 1 3.657 0.000 A 33 ILE HB H 1 2.188 0.000 A 33 ILE HD1% H 1 0.868 0.000 A 33 ILE HG1x H 1 2.021 0.000 A 33 ILE HG1y H 1 2.021 0.000 A 33 ILE HG2% H 1 0.954 0.000 A 33 ILE CA C 13 63.841 0.000 A 33 ILE CB C 13 34.915 0.000 A 33 ILE CD1 C 13 10.957 0.000 A 33 ILE CG2 C 13 14.741 0.000 A 33 ILE N N 15 121.976 0.000 A 34 VAL H H 1 8.539 0.000 A 34 VAL HA H 1 3.638 0.000 A 34 VAL HB H 1 2.377 0.000 A 34 VAL HGx% H 1 1.190 0.000 A 34 VAL HGy% H 1 1.040 0.000 A 34 VAL CA C 13 65.678 0.000 A 34 VAL CB C 13 28.816 0.000 A 34 VAL CG1 C 13 20.968 0.000 A 34 VAL CG2 C 13 19.291 0.000 A 34 VAL N N 15 119.099 0.000 A 35 ILE H H 1 8.690 0.000 A 35 ILE HA H 1 3.666 0.000 A 35 ILE HB H 1 2.044 0.000 A 35 ILE HD1% H 1 0.884 0.000 A 35 ILE HG1y H 1 2.004 0.000 A 35 ILE HG2% H 1 1.019 0.000 A 35 ILE CA C 13 63.336 0.000 A 35 ILE CB C 13 35.060 0.000 A 35 ILE CD1 C 13 11.150 0.000 A 35 ILE CG1 C 13 26.963 0.000 A 35 ILE CG2 C 13 15.215 0.000 A 35 ILE N N 15 117.727 0.000 A 36 THR H H 1 8.267 0.000 A 36 THR HA H 1 3.776 0.000 A 36 THR HB H 1 4.410 0.000 A 36 THR HG2% H 1 1.211 0.000 A 36 THR CA C 13 66.196 0.000 A 36 THR CB C 13 65.191 0.000 A 36 THR CG2 C 13 18.879 0.000 A 36 THR N N 15 116.743 0.000 A 37 LEU H H 1 8.439 0.000 A 37 LEU HA H 1 4.122 0.000 A 37 LEU HB3 H 1 2.133 0.000 A 37 LEU HDx% H 1 0.977 0.000 A 37 LEU HDy% H 1 0.995 0.000 A 37 LEU HG H 1 2.067 0.000 A 37 LEU CA C 13 56.069 0.000 A 37 LEU CB C 13 39.675 0.000 A 37 LEU CD1 C 13 20.921 0.000 A 37 LEU CD2 C 13 23.571 0.000 A 37 LEU CG C 13 24.548 0.000 A 37 LEU N N 15 120.103 0.000 A 38 VAL H H 1 8.470 0.000 A 38 VAL HA H 1 3.722 0.000 A 38 VAL HB H 1 2.408 0.000 A 38 VAL HG1% H 1 1.186 0.000 A 38 VAL HG2% H 1 1.043 0.000 A 38 VAL CA C 13 64.267 0.000 A 38 VAL CB C 13 28.942 0.000 A 38 VAL CG1 C 13 20.886 0.000 A 38 VAL CG2 C 13 19.298 0.000 A 38 VAL N N 15 117.700 0.000 A 39 MET H H 1 8.513 0.000 A 39 MET HA H 1 4.351 0.000 A 39 MET HBy H 1 2.410 0.000 A 39 MET HG3 H 1 2.794 0.000 A 39 MET CA C 13 55.609 0.000 A 39 MET CB C 13 29.560 0.000 A 39 MET CG C 13 30.560 0.000 A 39 MET N N 15 117.431 0.000 A 40 LEU H H 1 8.399 0.000 A 40 LEU HA H 1 4.329 0.000 A 40 LEU HBy H 1 2.042 0.000 A 40 LEU HD1% H 1 1.006 0.000 A 40 LEU HG H 1 2.065 0.000 A 40 LEU CA C 13 54.309 0.000 A 40 LEU CB C 13 39.694 0.000 A 40 LEU CD1 C 13 20.939 0.000 A 40 LEU CG C 13 24.533 0.000 A 40 LEU N N 15 117.760 0.000 A 41 LYS H H 1 7.928 0.000 A 41 LYS HA H 1 4.343 0.000 A 41 LYS HB3 H 1 2.069 0.000 A 41 LYS HD3 H 1 1.811 0.000 A 41 LYS HE3 H 1 3.107 0.000 A 41 LYS HG3 H 1 1.627 0.000 A 41 LYS CA C 13 54.375 0.000 A 41 LYS CB C 13 30.149 0.000 A 41 LYS CD C 13 26.740 0.000 A 41 LYS CE C 13 39.561 0.000 A 41 LYS CG C 13 22.619 0.000 A 41 LYS N N 15 117.042 0.000 A 42 LYS H H 1 8.056 0.000 A 42 LYS HA H 1 4.411 0.000 A 42 LYS HBy H 1 1.962 0.000 A 42 LYS HD3 H 1 1.805 0.000 A 42 LYS HE3 H 1 3.086 0.000 A 42 LYS HG3 H 1 1.613 0.000 A 42 LYS CA C 13 53.997 0.000 A 42 LYS CB C 13 30.417 0.000 A 42 LYS CD C 13 26.448 0.000 A 42 LYS CE C 13 39.437 0.000 A 42 LYS CG C 13 22.466 0.000 A 42 LYS N N 15 119.285 0.000 A 43 LYS H H 1 8.017 0.000 A 43 LYS HA H 1 4.400 0.000 A 43 LYS HBy H 1 2.045 0.000 A 43 LYS HD3 H 1 1.805 0.000 A 43 LYS HE3 H 1 3.097 0.000 A 43 LYS HG3 H 1 1.615 0.000 A 43 LYS CA C 13 53.859 0.000 A 43 LYS CB C 13 30.407 0.000 A 43 LYS CD C 13 26.516 0.000 A 43 LYS CE C 13 39.505 0.000 A 43 LYS CG C 13 22.322 0.000 A 43 LYS N N 15 122.664 0.000 stop_ save_ save_DYANA/DIANA_distance_constraints_2 _nef_distance_restraint_list.sf_category nef_distance_restraint_list _nef_distance_restraint_list.sf_framecode DYANA/DIANA_distance_constraints_2 _nef_distance_restraint_list.restraint_origin noe _nef_distance_restraint_list.potential_type upper-bound-parabolic loop_ _nef_distance_restraint.index _nef_distance_restraint.restraint_id _nef_distance_restraint.chain_code_1 _nef_distance_restraint.sequence_code_1 _nef_distance_restraint.residue_name_1 _nef_distance_restraint.atom_name_1 _nef_distance_restraint.chain_code_2 _nef_distance_restraint.sequence_code_2 _nef_distance_restraint.residue_name_2 _nef_distance_restraint.atom_name_2 _nef_distance_restraint.weight _nef_distance_restraint.lower_limit _nef_distance_restraint.upper_limit 1 1 A 5 LEU H A 8 PHE HA 1.0 . 3.82 2 2 A 11 ASP H A 12 VAL HG1% 1.0 . 4.22 3 2 A 11 ASP H A 12 VAL HG2% 1.0 . 4.22 4 3 A 11 ASP H A 10 GLU HA 1.0 . 3.49 5 4 A 8 PHE HA A 11 ASP H 1.0 . 5.50 6 5 A 11 ASP H A 11 ASP HB3 1.0 . 4.14 7 6 A 11 ASP H A 10 GLU HB3 1.0 . 4.06 8 7 A 11 ASP H A 11 ASP HBx 1.0 . 4.14 9 8 A 11 ASP H A 10 GLU HBx 1.0 . 4.06 10 9 A 26 GLY H A 27 VAL H 1.0 . 3.46 11 10 A 26 GLY H A 23 MET HA 1.0 . 4.06 12 11 A 28 VAL HA A 31 THR H 1.0 . 3.55 13 12 A 31 THR H A 31 THR HB 1.0 . 3.09 14 13 A 31 THR H A 30 ALA HB% 1.0 . 3.34 15 14 A 31 THR H A 31 THR HG2% 1.0 . 3.81 16 15 A 31 THR H A 30 ALA H 1.0 . 3.15 17 16 A 6 VAL HA A 9 ALA H 1.0 . 4.71 18 17 A 9 ALA H A 8 PHE HBx 1.0 . 3.90 19 18 A 8 PHE HA A 9 ALA H 1.0 . 3.28 20 19 A 9 ALA H A 8 PHE H 1.0 . 3.16 21 20 A 9 ALA H A 9 ALA HB% 1.0 . 2.98 22 21 A 9 ALA H A 8 PHE HB3 1.0 . 3.90 23 22 A 41 LYS H A 41 LYS HDx 1.0 . 3.85 24 22 A 41 LYS H A 41 LYS HD3 1.0 . 3.85 25 23 A 41 LYS H A 42 LYS H 1.0 . 2.93 26 24 A 41 LYS H A 41 LYS HGx 1.0 . 3.66 27 24 A 41 LYS H A 41 LYS HG3 1.0 . 3.66 28 25 A 41 LYS H A 40 LEU H 1.0 . 3.03 29 26 A 41 LYS H A 41 LYS HBx 1.0 . 2.72 30 26 A 41 LYS H A 41 LYS HB3 1.0 . 2.72 31 27 A 39 MET H A 39 MET HBx 1.0 . 3.58 32 28 A 39 MET H A 39 MET HBy 1.0 . 3.58 33 29 A 39 MET H A 38 VAL HG2% 1.0 . 4.10 34 30 A 40 LEU H A 39 MET H 1.0 . 3.07 35 31 A 39 MET H A 39 MET HGx 1.0 . 3.23 36 31 A 39 MET H A 39 MET HG3 1.0 . 3.23 37 32 A 39 MET H A 38 VAL HG1% 1.0 . 4.10 38 33 A 39 MET H A 36 THR HA 1.0 . 4.20 39 34 A 23 MET H A 23 MET HGy 1.0 . 3.89 40 35 A 23 MET H A 23 MET HBy 1.0 . 3.79 41 36 A 23 MET H A 22 LEU HBy 1.0 . 3.71 42 37 A 23 MET H A 22 LEU HBx 1.0 . 3.71 43 38 A 23 MET H A 23 MET HBx 1.0 . 3.79 44 39 A 23 MET H A 23 MET HGx 1.0 . 3.89 45 40 A 23 MET H A 20 ILE HA 1.0 . 3.85 46 41 A 31 THR HB A 32 VAL H 1.0 . 3.56 47 42 A 32 VAL H A 32 VAL HGx% 1.0 . 3.45 48 43 A 32 VAL H A 32 VAL HB 1.0 . 3.05 49 44 A 32 VAL H A 32 VAL HGy% 1.0 . 3.45 50 45 A 31 THR HG2% A 32 VAL H 1.0 . 3.76 51 46 A 18 ALA HB% A 19 ILE H 1.0 . 3.36 52 47 A 19 ILE H A 19 ILE HD1% 1.0 . 3.86 53 48 A 19 ILE H A 19 ILE HB 1.0 . 3.01 54 49 A 19 ILE H A 18 ALA H 1.0 . 3.16 55 50 A 19 ILE H A 19 ILE HG2% 1.0 . 3.80 56 51 A 19 ILE H A 19 ILE HG1y 1.0 . 3.81 57 52 A 19 ILE H A 19 ILE HG1x 1.0 . 3.81 58 53 A 28 VAL H A 27 VAL HG1% 1.0 . 4.00 59 54 A 26 GLY H A 28 VAL H 1.0 . 4.34 60 55 A 28 VAL H A 28 VAL HG2% 1.0 . 4.00 61 56 A 27 VAL H A 28 VAL H 1.0 . 3.31 62 57 A 28 VAL H A 27 VAL HB 1.0 . 3.23 63 58 A 28 VAL H A 28 VAL HG1% 1.0 . 4.00 64 59 A 28 VAL H A 28 VAL HB 1.0 . 3.23 65 60 A 28 VAL H A 27 VAL HG2% 1.0 . 4.00 66 61 A 42 LYS H A 42 LYS HBy 1.0 . 3.95 67 62 A 42 LYS H A 42 LYS HGx 1.0 . 3.45 68 62 A 42 LYS H A 42 LYS HG3 1.0 . 3.45 69 63 A 42 LYS H A 42 LYS HA 1.0 . 2.87 70 64 A 42 LYS H A 42 LYS HBx 1.0 . 3.95 71 65 A 42 LYS H A 41 LYS HBx 1.0 . 3.30 72 65 A 42 LYS H A 41 LYS HB3 1.0 . 3.30 73 66 A 42 LYS H A 42 LYS HDx 1.0 . 4.44 74 66 A 42 LYS H A 42 LYS HD3 1.0 . 4.44 75 67 A 27 VAL H A 27 VAL HG1% 1.0 . 3.77 76 68 A 27 VAL H A 27 VAL HB 1.0 . 3.19 77 69 A 27 VAL H A 27 VAL HG2% 1.0 . 3.77 78 70 A 11 ASP H A 12 VAL H 1.0 . 3.93 79 71 A 12 VAL H A 12 VAL HG1% 1.0 . 3.00 80 71 A 12 VAL HG2% A 12 VAL H 1.0 . 3.00 81 72 A 12 VAL H A 11 ASP HB3 1.0 . 4.26 82 73 A 12 VAL H A 12 VAL HB 1.0 . 3.19 83 74 A 12 VAL H A 11 ASP HA 1.0 . 3.11 84 75 A 12 VAL H A 11 ASP HBx 1.0 . 4.26 85 76 A 38 VAL H A 37 LEU HB3 1.0 . 4.23 86 77 A 38 VAL H A 38 VAL HG2% 1.0 . 3.49 87 78 A 38 VAL H A 37 LEU HBx 1.0 . 4.23 88 79 A 38 VAL H A 38 VAL HB 1.0 . 3.27 89 80 A 38 VAL H A 38 VAL HG1% 1.0 . 3.49 90 81 A 20 ILE HG2% A 21 GLY H 1.0 . 3.98 91 82 A 21 GLY H A 18 ALA HA 1.0 . 4.02 92 83 A 21 GLY H A 22 LEU H 1.0 . 3.60 93 84 A 21 GLY H A 20 ILE HB 1.0 . 3.73 94 85 A 21 GLY H A 20 ILE H 1.0 . 3.60 95 86 A 5 LEU H A 5 LEU HBx 1.0 . 4.06 96 87 A 5 LEU H A 5 LEU HG 1.0 . 4.63 97 88 A 5 LEU H A 6 VAL H 1.0 . 3.69 98 89 A 5 LEU H A 5 LEU HB3 1.0 . 4.06 99 90 A 23 MET H A 24 VAL H 1.0 . 3.35 100 91 A 24 VAL H A 24 VAL HG1% 1.0 . 3.69 101 92 A 24 VAL H A 25 GLY H 1.0 . 3.33 102 93 A 24 VAL H A 24 VAL HB 1.0 . 3.09 103 94 A 24 VAL H A 24 VAL HG2% 1.0 . 3.69 104 95 A 36 THR HB A 37 LEU H 1.0 . 3.31 105 96 A 37 LEU H A 37 LEU HB3 1.0 . 3.64 106 97 A 37 LEU H A 34 VAL HA 1.0 . 3.58 107 98 A 37 LEU H A 36 THR HG2% 1.0 . 4.05 108 99 A 37 LEU H A 37 LEU HBx 1.0 . 3.64 109 100 A 37 LEU H A 37 LEU HG 1.0 . 3.44 110 101 A 37 LEU H A 36 THR H 1.0 . 3.30 111 102 A 37 LEU H A 37 LEU HDy% 1.0 . 4.17 112 103 A 37 LEU H A 37 LEU HDx% 1.0 . 4.17 113 104 A 35 ILE H A 35 ILE HG1x 1.0 . 3.64 114 105 A 35 ILE H A 35 ILE HB 1.0 . 3.13 115 106 A 35 ILE H A 34 VAL HB 1.0 . 3.42 116 107 A 35 ILE H A 35 ILE HG1y 1.0 . 3.64 117 108 A 35 ILE H A 35 ILE HG2% 1.0 . 3.41 118 109 A 35 ILE H A 35 ILE HD1% 1.0 . 4.05 119 110 A 18 ALA HB% A 18 ALA H 1.0 . 2.78 120 111 A 18 ALA H A 17 GLY H 1.0 . 3.38 121 112 A 8 PHE H A 8 PHE HBx 1.0 . 3.45 122 113 A 8 PHE H A 7 PHE HBx 1.0 . 3.48 123 113 A 8 PHE H A 7 PHE HB3 1.0 . 3.48 124 114 A 8 PHE H A 8 PHE HD% 1.0 . 3.54 125 115 A 8 PHE H A 8 PHE HB3 1.0 . 3.45 126 116 A 8 PHE H A 7 PHE HA 1.0 . 3.47 127 117 A 2 SER H A 3 GLN H 1.0 . 4.49 128 118 A 29 ILE H A 29 ILE HB 1.0 . 3.08 129 119 A 29 ILE H A 29 ILE HD1% 1.0 . 4.09 130 120 A 30 ALA HB% A 29 ILE H 1.0 . 4.29 131 121 A 29 ILE H A 29 ILE HG1x 1.0 . 3.86 132 122 A 29 ILE H A 29 ILE HG2% 1.0 . 3.23 133 123 A 28 VAL HB A 29 ILE H 1.0 . 3.36 134 124 A 29 ILE H A 29 ILE HG1y 1.0 . 3.86 135 125 A 25 GLY H A 25 GLY HA2 1.0 . 2.88 136 125 A 25 GLY H A 25 GLY HA3 1.0 . 2.88 137 126 A 25 GLY H A 24 VAL HG1% 1.0 . 4.25 138 127 A 25 GLY H A 24 VAL HB 1.0 . 3.36 139 128 A 25 GLY H A 21 GLY HA2 1.0 . 4.06 140 128 A 25 GLY H A 21 GLY HA3 1.0 . 4.06 141 129 A 23 MET HA A 25 GLY H 1.0 . 4.26 142 130 A 25 GLY H A 24 VAL HG2% 1.0 . 4.25 143 131 A 22 LEU H A 22 LEU HBy 1.0 . 3.68 144 132 A 22 LEU H A 22 LEU HBx 1.0 . 3.68 145 133 A 22 LEU H A 22 LEU HG 1.0 . 3.68 146 134 A 6 VAL H A 6 VAL HG2% 1.0 . 3.61 147 135 A 6 VAL H A 5 LEU HBx 1.0 . 3.98 148 136 A 6 VAL H A 5 LEU HA 1.0 . 2.92 149 137 A 6 VAL H A 6 VAL HG1% 1.0 . 3.61 150 138 A 6 VAL H A 5 LEU HB3 1.0 . 3.98 151 139 A 6 VAL H A 6 VAL HB 1.0 . 3.09 152 140 A 6 VAL H A 7 PHE H 1.0 . 3.39 153 141 A 33 ILE H A 33 ILE HB 1.0 . 3.21 154 142 A 33 ILE H A 30 ALA HA 1.0 . 3.97 155 143 A 33 ILE H A 32 VAL HGx% 1.0 . 3.76 156 144 A 32 VAL H A 33 ILE H 1.0 . 3.28 157 145 A 33 ILE H A 33 ILE HD1% 1.0 . 4.15 158 146 A 32 VAL HB A 33 ILE H 1.0 . 3.51 159 147 A 33 ILE H A 32 VAL HGy% 1.0 . 3.76 160 148 A 40 LEU H A 40 LEU HG 1.0 . 3.84 161 149 A 40 LEU H A 39 MET HBx 1.0 . 3.76 162 150 A 40 LEU H A 39 MET HA 1.0 . 3.41 163 151 A 40 LEU H A 39 MET HBy 1.0 . 3.76 164 152 A 40 LEU H A 40 LEU HBy 1.0 . 3.43 165 153 A 40 LEU H A 39 MET HGx 1.0 . 3.92 166 153 A 40 LEU H A 39 MET HG3 1.0 . 3.92 167 154 A 40 LEU H A 40 LEU HBx 1.0 . 3.43 168 155 A 13 GLY H A 12 VAL HG1% 1.0 . 4.55 169 155 A 12 VAL HG2% A 13 GLY H 1.0 . 4.55 170 156 A 12 VAL H A 13 GLY H 1.0 . 3.94 171 157 A 12 VAL HB A 13 GLY H 1.0 . 4.72 172 158 A 20 ILE H A 20 ILE HD1% 1.0 . 4.24 173 159 A 20 ILE HG2% A 20 ILE H 1.0 . 4.50 174 160 A 19 ILE H A 20 ILE H 1.0 . 3.11 175 161 A 19 ILE HB A 20 ILE H 1.0 . 3.50 176 162 A 20 ILE HB A 20 ILE H 1.0 . 3.50 177 163 A 19 ILE HG2% A 20 ILE H 1.0 . 4.21 178 164 A 20 ILE H A 20 ILE HG1x 1.0 . 4.10 179 165 A 20 ILE H A 20 ILE HG13 1.0 . 4.10 180 166 A 43 LYS H A 43 LYS HDx 1.0 . 5.42 181 166 A 43 LYS H A 43 LYS HD3 1.0 . 5.42 182 167 A 36 THR H A 35 ILE HB 1.0 . 3.47 183 168 A 36 THR HB A 36 THR H 1.0 . 3.03 184 169 A 36 THR H A 33 ILE HA 1.0 . 3.61 185 170 A 36 THR H A 35 ILE H 1.0 . 3.25 186 171 A 36 THR H A 35 ILE HG2% 1.0 . 3.51 187 172 A 36 THR HG2% A 36 THR H 1.0 . 3.79 188 173 A 30 ALA H A 29 ILE HB 1.0 . 3.31 189 174 A 30 ALA H A 29 ILE H 1.0 . 3.19 190 175 A 30 ALA HB% A 30 ALA H 1.0 . 2.83 191 176 A 30 ALA H A 29 ILE HG1x 1.0 . 4.47 192 177 A 30 ALA H A 29 ILE HG2% 1.0 . 3.59 193 178 A 30 ALA H A 29 ILE HG1y 1.0 . 4.47 194 179 A 33 ILE HB A 34 VAL H 1.0 . 3.37 195 180 A 34 VAL HB A 34 VAL H 1.0 . 3.11 196 181 A 34 VAL H A 34 VAL HGx% 1.0 . 3.93 197 182 A 33 ILE HA A 34 VAL H 1.0 . 3.56 198 183 A 35 ILE H A 34 VAL H 1.0 . 3.25 199 184 A 34 VAL H A 31 THR HA 1.0 . 4.20 200 185 A 34 VAL H A 33 ILE HG2% 1.0 . 5.20 201 186 A 34 VAL H A 34 VAL HGy% 1.0 . 3.93 202 187 A 15 ASN H A 16 LYS H 1.0 . 5.20 203 188 A 6 VAL HA A 7 PHE H 1.0 . 3.14 204 189 A 7 PHE H A 6 VAL HG2% 1.0 . 4.69 205 190 A 7 PHE H A 7 PHE HBx 1.0 . 3.22 206 190 A 7 PHE HB3 A 7 PHE H 1.0 . 3.22 207 191 A 7 PHE H A 6 VAL HG1% 1.0 . 4.69 208 192 A 6 VAL HB A 7 PHE H 1.0 . 3.77 209 193 A 7 PHE H A 7 PHE HD% 1.0 . 4.41 210 194 A 9 ALA HB% A 10 GLU H 1.0 . 4.08 211 195 A 10 GLU H A 10 GLU HB3 1.0 . 4.02 212 196 A 10 GLU H A 9 ALA HA 1.0 . 3.34 213 197 A 10 GLU H A 10 GLU HBx 1.0 . 4.02 214 198 A 4 LYS H A 3 GLN HBx 1.0 . 5.07 215 198 A 3 GLN HB3 A 4 LYS H 1.0 . 5.07 216 199 A 5 LEU H A 4 LYS H 1.0 . 4.47 217 200 A 3 GLN H A 4 LYS H 1.0 . 5.50 218 201 A 4 LYS H A 4 LYS HDx 1.0 . 4.29 219 201 A 4 LYS H A 4 LYS HD3 1.0 . 4.29 220 202 A 3 GLN H A 3 GLN HE2x 1.0 . 4.69 221 202 A 3 GLN H A 3 GLN HE2y 1.0 . 4.69 222 203 A 3 GLN HA A 3 GLN HE2x 1.0 . 5.19 223 203 A 3 GLN HE2y A 3 GLN HA 1.0 . 5.19 224 204 A 4 LYS H A 4 LYS HGx 1.0 . 5.11 225 204 A 4 LYS H A 4 LYS HGy 1.0 . 5.11 226 205 A 5 LEU H A 5 LEU HB3 1.0 . 3.24 227 205 A 5 LEU H A 5 LEU HBx 1.0 . 3.24 228 206 A 5 LEU H A 5 LEU HDx% 1.0 . 4.93 229 206 A 5 LEU H A 5 LEU HDy% 1.0 . 4.93 230 207 A 6 VAL H A 5 LEU HB3 1.0 . 3.30 231 207 A 6 VAL H A 5 LEU HBx 1.0 . 3.30 232 208 A 6 VAL H A 6 VAL HG2% 1.0 . 2.97 233 208 A 6 VAL H A 6 VAL HG1% 1.0 . 2.97 234 209 A 7 PHE H A 6 VAL HG2% 1.0 . 3.94 235 209 A 7 PHE H A 6 VAL HG1% 1.0 . 3.94 236 210 A 8 PHE H A 8 PHE HBx 1.0 . 2.85 237 210 A 8 PHE H A 8 PHE HB3 1.0 . 2.85 238 211 A 10 GLU H A 10 GLU HB3 1.0 . 3.26 239 211 A 10 GLU H A 10 GLU HBx 1.0 . 3.26 240 212 A 10 GLU H A 10 GLU HGx 1.0 . 3.84 241 212 A 10 GLU H A 10 GLU HGy 1.0 . 3.84 242 213 A 11 ASP H A 10 GLU HB3 1.0 . 3.24 243 213 A 11 ASP H A 10 GLU HBx 1.0 . 3.24 244 214 A 11 ASP H A 11 ASP HB3 1.0 . 3.56 245 214 A 11 ASP H A 11 ASP HBx 1.0 . 3.56 246 215 A 12 VAL H A 11 ASP HB3 1.0 . 3.59 247 215 A 12 VAL H A 11 ASP HBx 1.0 . 3.59 248 216 A 15 ASN H A 15 ASN HD2y 1.0 . 5.05 249 216 A 15 ASN H A 15 ASN HD2x 1.0 . 5.05 250 217 A 15 ASN HA A 15 ASN HD2y 1.0 . 4.60 251 217 A 15 ASN HD2x A 15 ASN HA 1.0 . 4.60 252 218 A 16 LYS H A 16 LYS HGx 1.0 . 4.50 253 218 A 16 LYS H A 16 LYS HGy 1.0 . 4.50 254 219 A 17 GLY H A 16 LYS HBx 1.0 . 4.20 255 219 A 17 GLY H A 16 LYS HBy 1.0 . 4.20 256 220 A 19 ILE H A 19 ILE HG1y 1.0 . 3.11 257 220 A 19 ILE H A 19 ILE HG1x 1.0 . 3.11 258 221 A 20 ILE H A 20 ILE HG13 1.0 . 3.35 259 221 A 20 ILE H A 20 ILE HG1x 1.0 . 3.35 260 222 A 22 LEU H A 22 LEU HBy 1.0 . 3.14 261 222 A 22 LEU H A 22 LEU HBx 1.0 . 3.14 262 223 A 22 LEU H A 22 LEU HD1% 1.0 . 4.20 263 223 A 22 LEU H A 22 LEU HD21 1.0 . 4.20 264 224 A 23 MET H A 22 LEU HBy 1.0 . 3.25 265 224 A 23 MET H A 22 LEU HBx 1.0 . 3.25 266 225 A 23 MET H A 22 LEU HD1% 1.0 . 3.85 267 225 A 23 MET H A 22 LEU HD21 1.0 . 3.85 268 226 A 26 GLY H A 22 LEU HD1% 1.0 . 4.52 269 226 A 26 GLY H A 22 LEU HD21 1.0 . 4.52 270 227 A 23 MET H A 23 MET HBx 1.0 . 2.99 271 227 A 23 MET H A 23 MET HBy 1.0 . 2.99 272 228 A 23 MET H A 23 MET HGx 1.0 . 3.34 273 228 A 23 MET H A 23 MET HGy 1.0 . 3.34 274 229 A 24 VAL H A 23 MET HBx 1.0 . 3.66 275 229 A 24 VAL H A 23 MET HBy 1.0 . 3.66 276 230 A 24 VAL H A 24 VAL HG2% 1.0 . 2.94 277 230 A 24 VAL H A 24 VAL HG1% 1.0 . 2.94 278 231 A 25 GLY H A 24 VAL HG2% 1.0 . 3.44 279 231 A 25 GLY H A 24 VAL HG1% 1.0 . 3.44 280 232 A 27 VAL H A 27 VAL HG2% 1.0 . 2.99 281 232 A 27 VAL H A 27 VAL HG1% 1.0 . 2.99 282 233 A 28 VAL H A 27 VAL HG2% 1.0 . 3.46 283 233 A 28 VAL H A 27 VAL HG1% 1.0 . 3.46 284 234 A 31 THR H A 27 VAL HG2% 1.0 . 3.93 285 234 A 31 THR H A 27 VAL HG1% 1.0 . 3.93 286 235 A 28 VAL H A 28 VAL HG2% 1.0 . 3.46 287 235 A 28 VAL H A 28 VAL HG1% 1.0 . 3.46 288 236 A 29 ILE H A 28 VAL HG2% 1.0 . 4.29 289 236 A 29 ILE H A 28 VAL HG1% 1.0 . 4.29 290 237 A 29 ILE H A 29 ILE HG1y 1.0 . 3.12 291 237 A 29 ILE H A 29 ILE HG1x 1.0 . 3.12 292 238 A 30 ALA H A 29 ILE HG1y 1.0 . 3.80 293 238 A 30 ALA H A 29 ILE HG1x 1.0 . 3.80 294 239 A 32 VAL H A 32 VAL HGy% 1.0 . 2.86 295 239 A 32 VAL H A 32 VAL HGx% 1.0 . 2.86 296 240 A 33 ILE H A 32 VAL HGy% 1.0 . 3.03 297 240 A 33 ILE H A 32 VAL HGx% 1.0 . 3.03 298 241 A 33 ILE H A 33 ILE HG1x 1.0 . 3.34 299 241 A 33 ILE H A 33 ILE HG1y 1.0 . 3.34 300 242 A 34 VAL H A 34 VAL HGy% 1.0 . 2.92 301 242 A 34 VAL H A 34 VAL HGx% 1.0 . 2.92 302 243 A 35 ILE H A 34 VAL HGy% 1.0 . 3.65 303 243 A 35 ILE H A 34 VAL HGx% 1.0 . 3.65 304 244 A 35 ILE H A 35 ILE HG1y 1.0 . 2.90 305 244 A 35 ILE H A 35 ILE HG1x 1.0 . 2.90 306 245 A 37 LEU H A 37 LEU HB3 1.0 . 3.00 307 245 A 37 LEU H A 37 LEU HBx 1.0 . 3.00 308 246 A 38 VAL H A 37 LEU HB3 1.0 . 3.58 309 246 A 38 VAL H A 37 LEU HBx 1.0 . 3.58 310 247 A 38 VAL H A 38 VAL HG2% 1.0 . 2.86 311 247 A 38 VAL H A 38 VAL HG1% 1.0 . 2.86 312 248 A 39 MET H A 38 VAL HG2% 1.0 . 3.52 313 248 A 39 MET H A 38 VAL HG1% 1.0 . 3.52 314 249 A 39 MET H A 39 MET HBx 1.0 . 2.91 315 249 A 39 MET H A 39 MET HBy 1.0 . 2.91 316 250 A 40 LEU H A 40 LEU HBy 1.0 . 2.73 317 250 A 40 LEU H A 40 LEU HBx 1.0 . 2.73 318 251 A 40 LEU H A 40 LEU HD1% 1.0 . 3.53 319 251 A 40 LEU H A 40 LEU HD21 1.0 . 3.53 320 252 A 41 LYS H A 40 LEU HD1% 1.0 . 4.30 321 252 A 41 LYS H A 40 LEU HD21 1.0 . 4.30 322 253 A 42 LYS H A 42 LYS HBx 1.0 . 3.16 323 253 A 42 LYS H A 42 LYS HBy 1.0 . 3.16 stop_ save_