data_27731 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27731 _Entry.Title ; Inhibitor-interaction, dimerization and activity change of HIV-1 protease mutants evolved under drug-pressure ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-12-18 _Entry.Accession_date 2018-12-18 _Entry.Last_release_date 2018-12-18 _Entry.Original_release_date 2018-12-18 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Rieko Ishima . . . . 27731 2 John Persons . D. . . 27731 3 Shahid Khan . N. . . 27731 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'University of Pittsburgh' . 27731 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27731 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 183 27731 '15N chemical shifts' 165 27731 '1H chemical shifts' 165 27731 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2021-07-21 . original BMRB . 27731 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27377 'HIV-1 Protease (Flap + mutant) bound to Darunavir.' 27731 BMRB 27378 'WT HIV-1 Protease bound to Darunavir.' 27731 BMRB 27727 'Inhibitor-bound HIV-1 protease homodimer, I54' 27731 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27731 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33314454 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; A synergy of activity, stability, and inhibitor-interaction of HIV-1 protease mutants evolved under drug-pressure ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full 'Protein science : a publication of the Protein Society' _Citation.Journal_volume 30 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1469-896X _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 571 _Citation.Page_last 582 _Citation.Year 2021 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Shahid Khan S. N. . . 27731 1 2 John Persons J. D. . . 27731 1 3 Michel Guerrero M. . . . 27731 1 4 Tatiana Ilina T. V. . . 27731 1 5 Masayuki Oda M. . . . 27731 1 6 Rieko Ishima R. . . . 27731 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID HIV-1 27731 1 ITC 27731 1 Inhibitor 27731 1 NMR 27731 1 Protease 27731 1 calorimetry 27731 1 thermodynamics 27731 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27731 _Assembly.ID 1 _Assembly.Name 'HIV-1 Protease homodimer' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 21980.94 _Assembly.Enzyme_commission_number . _Assembly.Details 'Inhibitor bound HIV-1 Protease Homodimer' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'HIV-1 Protease, 1' 1 $HIV-1_Protease A . yes native no no . . . 27731 1 2 'HIV-1 Protease, 2' 1 $HIV-1_Protease B . yes native no no . . . 27731 1 3 ligand 2 $entity_017 C . no native no no . . . 27731 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HIV-1_Protease _Entity.Sf_category entity _Entity.Sf_framecode HIV-1_Protease _Entity.Entry_ID 27731 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name HIV-1_Protease _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; PQITLWKRPIVTIRIGGQLK EALLDTGADDTVIEEMNLPG KWKPKMIVGIGGFAKVRQYD QIPIEIAGHKAIGTVLVGPT PANIIGRNLLTQIGATLNF ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 99 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10711.64 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . PRO . 27731 1 2 . GLN . 27731 1 3 . ILE . 27731 1 4 . THR . 27731 1 5 . LEU . 27731 1 6 . TRP . 27731 1 7 . LYS . 27731 1 8 . ARG . 27731 1 9 . PRO . 27731 1 10 . ILE . 27731 1 11 . VAL . 27731 1 12 . THR . 27731 1 13 . ILE . 27731 1 14 . ARG . 27731 1 15 . ILE . 27731 1 16 . GLY . 27731 1 17 . GLY . 27731 1 18 . GLN . 27731 1 19 . LEU . 27731 1 20 . LYS . 27731 1 21 . GLU . 27731 1 22 . ALA . 27731 1 23 . LEU . 27731 1 24 . LEU . 27731 1 25 . ASP . 27731 1 26 . THR . 27731 1 27 . GLY . 27731 1 28 . ALA . 27731 1 29 . ASP . 27731 1 30 . ASP . 27731 1 31 . THR . 27731 1 32 . VAL . 27731 1 33 . ILE . 27731 1 34 . GLU . 27731 1 35 . GLU . 27731 1 36 . MET . 27731 1 37 . ASN . 27731 1 38 . LEU . 27731 1 39 . PRO . 27731 1 40 . GLY . 27731 1 41 . LYS . 27731 1 42 . TRP . 27731 1 43 . LYS . 27731 1 44 . PRO . 27731 1 45 . LYS . 27731 1 46 . MET . 27731 1 47 . ILE . 27731 1 48 . VAL . 27731 1 49 . GLY . 27731 1 50 . ILE . 27731 1 51 . GLY . 27731 1 52 . GLY . 27731 1 53 . PHE . 27731 1 54 . ALA . 27731 1 55 . LYS . 27731 1 56 . VAL . 27731 1 57 . ARG . 27731 1 58 . GLN . 27731 1 59 . TYR . 27731 1 60 . ASP . 27731 1 61 . GLN . 27731 1 62 . ILE . 27731 1 63 . PRO . 27731 1 64 . ILE . 27731 1 65 . GLU . 27731 1 66 . ILE . 27731 1 67 . ALA . 27731 1 68 . GLY . 27731 1 69 . HIS . 27731 1 70 . LYS . 27731 1 71 . ALA . 27731 1 72 . ILE . 27731 1 73 . GLY . 27731 1 74 . THR . 27731 1 75 . VAL . 27731 1 76 . LEU . 27731 1 77 . VAL . 27731 1 78 . GLY . 27731 1 79 . PRO . 27731 1 80 . THR . 27731 1 81 . PRO . 27731 1 82 . ALA . 27731 1 83 . ASN . 27731 1 84 . ILE . 27731 1 85 . ILE . 27731 1 86 . GLY . 27731 1 87 . ARG . 27731 1 88 . ASN . 27731 1 89 . LEU . 27731 1 90 . LEU . 27731 1 91 . THR . 27731 1 92 . GLN . 27731 1 93 . ILE . 27731 1 94 . GLY . 27731 1 95 . ALA . 27731 1 96 . THR . 27731 1 97 . LEU . 27731 1 98 . ASN . 27731 1 99 . PHE . 27731 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . PRO 1 1 27731 1 . GLN 2 2 27731 1 . ILE 3 3 27731 1 . THR 4 4 27731 1 . LEU 5 5 27731 1 . TRP 6 6 27731 1 . LYS 7 7 27731 1 . ARG 8 8 27731 1 . PRO 9 9 27731 1 . ILE 10 10 27731 1 . VAL 11 11 27731 1 . THR 12 12 27731 1 . ILE 13 13 27731 1 . ARG 14 14 27731 1 . ILE 15 15 27731 1 . GLY 16 16 27731 1 . GLY 17 17 27731 1 . GLN 18 18 27731 1 . LEU 19 19 27731 1 . LYS 20 20 27731 1 . GLU 21 21 27731 1 . ALA 22 22 27731 1 . LEU 23 23 27731 1 . LEU 24 24 27731 1 . ASP 25 25 27731 1 . THR 26 26 27731 1 . GLY 27 27 27731 1 . ALA 28 28 27731 1 . ASP 29 29 27731 1 . ASP 30 30 27731 1 . THR 31 31 27731 1 . VAL 32 32 27731 1 . ILE 33 33 27731 1 . GLU 34 34 27731 1 . GLU 35 35 27731 1 . MET 36 36 27731 1 . ASN 37 37 27731 1 . LEU 38 38 27731 1 . PRO 39 39 27731 1 . GLY 40 40 27731 1 . LYS 41 41 27731 1 . TRP 42 42 27731 1 . LYS 43 43 27731 1 . PRO 44 44 27731 1 . LYS 45 45 27731 1 . MET 46 46 27731 1 . ILE 47 47 27731 1 . VAL 48 48 27731 1 . GLY 49 49 27731 1 . ILE 50 50 27731 1 . GLY 51 51 27731 1 . GLY 52 52 27731 1 . PHE 53 53 27731 1 . ALA 54 54 27731 1 . LYS 55 55 27731 1 . VAL 56 56 27731 1 . ARG 57 57 27731 1 . GLN 58 58 27731 1 . TYR 59 59 27731 1 . ASP 60 60 27731 1 . GLN 61 61 27731 1 . ILE 62 62 27731 1 . PRO 63 63 27731 1 . ILE 64 64 27731 1 . GLU 65 65 27731 1 . ILE 66 66 27731 1 . ALA 67 67 27731 1 . GLY 68 68 27731 1 . HIS 69 69 27731 1 . LYS 70 70 27731 1 . ALA 71 71 27731 1 . ILE 72 72 27731 1 . GLY 73 73 27731 1 . THR 74 74 27731 1 . VAL 75 75 27731 1 . LEU 76 76 27731 1 . VAL 77 77 27731 1 . GLY 78 78 27731 1 . PRO 79 79 27731 1 . THR 80 80 27731 1 . PRO 81 81 27731 1 . ALA 82 82 27731 1 . ASN 83 83 27731 1 . ILE 84 84 27731 1 . ILE 85 85 27731 1 . GLY 86 86 27731 1 . ARG 87 87 27731 1 . ASN 88 88 27731 1 . LEU 89 89 27731 1 . LEU 90 90 27731 1 . THR 91 91 27731 1 . GLN 92 92 27731 1 . ILE 93 93 27731 1 . GLY 94 94 27731 1 . ALA 95 95 27731 1 . THR 96 96 27731 1 . LEU 97 97 27731 1 . ASN 98 98 27731 1 . PHE 99 99 27731 1 stop_ save_ save_entity_017 _Entity.Sf_category entity _Entity.Sf_framecode entity_017 _Entity.Entry_ID 27731 _Entity.ID 2 _Entity.BMRB_code 017 _Entity.Name entity_017 _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID 017 _Entity.Nonpolymer_comp_label $chem_comp_017 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 547.664 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID ; (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE ; BMRB 27731 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID ; (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE ; BMRB 27731 2 017 'Three letter code' 27731 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 017 $chem_comp_017 27731 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27731 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $HIV-1_Protease . 11676 organism . HIV-1 HIV-1 . . Viruses . Lentivirus HIV-1 . . . . . . . . . . . . . 27731 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 27731 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $HIV-1_Protease . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . BL21-(DE3) . . . . pJ414 . . . 27731 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_017 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_017 _Chem_comp.Entry_ID 27731 _Chem_comp.ID 017 _Chem_comp.Provenance PDB _Chem_comp.Name ; (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE ; _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code 017 _Chem_comp.PDB_code 017 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 017 _Chem_comp.Number_atoms_all 75 _Chem_comp.Number_atoms_nh 38 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms 'Darunavir, TMC114, UIC-94017' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C27 H37 N3 O7 S' _Chem_comp.Formula_weight 547.664 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)N SMILES 'OpenEye OEToolkits' 1.7.0 27731 017 CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(N)cc4 SMILES_CANONICAL CACTVS 3.370 27731 017 CC(C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(N)cc4 SMILES CACTVS 3.370 27731 017 CC(C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)c4ccc(cc4)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 27731 017 CJBJHOAVZSMMDJ-HEXNFIEUSA-N InChIKey InChI 1.03 27731 017 ; InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1 ; InChI InChI 1.03 27731 017 O=S(=O)(c1ccc(N)cc1)N(CC(C)C)CC(O)C(NC(=O)OC2COC3OCCC23)Cc4ccccc4 SMILES ACDLabs 12.01 27731 017 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ; (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate ; 'SYSTEMATIC NAME' ACDLabs 12.01 27731 017 ; [(3R,3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenyl-butan-2-yl]carbamate ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 27731 017 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 21.091 . 28.735 . 14.067 . -2.266 5.752 0.374 1 . 27731 017 C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 20.540 . 27.566 . 14.519 . -2.761 4.491 0.036 2 . 27731 017 C3 C3 C3 C3 . C . . N 0 . . . 1 yes no . . . . 19.188 . 27.333 . 14.210 . -2.068 3.688 -0.861 3 . 27731 017 C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 18.626 . 26.160 . 14.675 . -2.560 2.441 -1.192 4 . 27731 017 C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 19.384 . 25.216 . 15.345 . -3.742 1.992 -0.632 5 . 27731 017 C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 20.711 . 25.423 . 15.721 . -4.434 2.788 0.262 6 . 27731 017 C7 C7 C7 C7 . C . . N 0 . . . 1 yes no . . . . 21.263 . 26.646 . 15.292 . -3.945 4.034 0.601 7 . 27731 017 S8 S8 S8 S8 . S . . N 0 . . . 1 no no . . . . 18.450 . 23.799 . 15.993 . -4.367 0.400 -1.058 8 . 27731 017 O9 O9 O9 O9 . O . . N 0 . . . 1 no no . . . . 17.257 . 23.466 . 15.069 . -5.765 0.438 -0.809 9 . 27731 017 O10 O10 O10 O10 . O . . N 0 . . . 1 no no . . . . 19.481 . 22.638 . 16.240 . -3.812 0.077 -2.326 10 . 27731 017 N11 N11 N11 N11 . N . . N 0 . . . 1 no no . . . . 17.794 . 24.157 . 17.584 . -3.729 -0.682 0.021 11 . 27731 017 C12 C12 C12 C12 . C . . N 0 . . . 1 no no . . . . 18.783 . 24.426 . 18.632 . -4.439 -0.977 1.268 12 . 27731 017 C13 C13 C13 C13 . C . . N 0 . . . 1 no no . . . . 18.400 . 23.856 . 20.006 . -5.331 -2.205 1.069 13 . 27731 017 C14 C14 C14 C14 . C . . N 0 . . . 1 no no . . . . 18.368 . 22.352 . 19.893 . -4.457 -3.433 0.808 14 . 27731 017 C15 C15 C15 C15 . C . . N 0 . . . 1 no no . . . . 19.503 . 24.335 . 20.920 . -6.171 -2.434 2.327 15 . 27731 017 C16 C16 C16 C16 . C . . N 0 . . . 1 no no . . . . 16.505 . 24.894 . 17.564 . -2.456 -1.344 -0.271 16 . 27731 017 C17 C17 C17 C17 . C . . R 0 . . . 1 no no . . . . 15.394 . 23.964 . 18.158 . -1.312 -0.556 0.371 17 . 27731 017 O18 O18 O18 O18 . O . . N 0 . . . 1 no no . . . . 14.232 . 24.764 . 18.409 . -1.444 -0.600 1.793 18 . 27731 017 C19 C19 C19 C19 . C . . S 0 . . . 1 no no . . . . 15.013 . 22.828 . 17.177 . 0.026 -1.175 -0.037 19 . 27731 017 N20 N20 N20 N20 . N . . N 0 . . . 1 no no . . . . 14.132 . 21.941 . 17.887 . 1.123 -0.352 0.479 20 . 27731 017 C21 C21 C21 C21 . C . . N 0 . . . 1 no no . . . . 14.488 . 20.675 . 18.223 . 2.325 -0.372 -0.130 21 . 27731 017 O22 O22 O22 O22 . O . . N 0 . . . 1 no no . . . . 15.587 . 20.086 . 17.955 . 2.499 -1.073 -1.107 22 . 27731 017 O23 O23 O23 O23 . O . . N 0 . . . 1 no no . . . . 13.421 . 20.066 . 18.952 . 3.332 0.384 0.345 23 . 27731 017 C24 C24 C24 C24 . C . . R 0 . . . 1 no no . . . . 13.505 . 18.602 . 19.102 . 4.599 0.313 -0.361 24 . 27731 017 C25 C25 C25 C25 . C . . N 0 . . . 1 no no . . . . 12.839 . 18.351 . 20.485 . 4.667 1.397 -1.452 25 . 27731 017 O26 O26 O26 O26 . O . . N 0 . . . 1 no no . . . . 11.412 . 18.470 . 20.284 . 5.720 2.302 -1.092 26 . 27731 017 C27 C27 C27 C27 . C . . R 0 . . . 1 no no . . . . 11.220 . 17.978 . 18.968 . 6.661 1.584 -0.271 27 . 27731 017 O28 O28 O28 O28 . O . . N 0 . . . 1 no no . . . . 10.297 . 18.806 . 18.291 . 7.251 2.499 0.663 28 . 27731 017 C29 C29 C29 C29 . C . . N 0 . . . 1 no no . . . . 11.042 . 19.444 . 17.241 . 6.457 2.582 1.851 29 . 27731 017 C30 C30 C30 C30 . C . . N 0 . . . 1 no no . . . . 12.131 . 18.432 . 16.818 . 5.261 1.622 1.681 30 . 27731 017 C31 C31 C31 C31 . C . . S 0 . . . 1 no no . . . . 12.470 . 17.887 . 18.213 . 5.766 0.642 0.593 31 . 27731 017 C32 C32 C32 C32 . C . . N 0 . . . 1 no no . . . . 14.294 . 23.285 . 15.896 . 0.132 -2.588 0.542 32 . 27731 017 C33 C33 C33 C33 . C . . N 0 . . . 1 yes no . . . . 12.549 . 21.750 . 14.881 . 2.571 -3.112 0.752 33 . 27731 017 C34 C34 C34 C34 . C . . N 0 . . . 1 yes no . . . . 12.148 . 20.661 . 14.069 . 3.727 -3.713 0.292 34 . 27731 017 C35 C35 C35 C35 . C . . N 0 . . . 1 yes no . . . . 13.119 . 19.933 . 13.391 . 3.706 -4.444 -0.881 35 . 27731 017 C36 C36 C36 C36 . C . . N 0 . . . 1 yes no . . . . 14.471 . 20.240 . 13.517 . 2.529 -4.576 -1.593 36 . 27731 017 C37 C37 C37 C37 . C . . N 0 . . . 1 yes no . . . . 14.860 . 21.326 . 14.314 . 1.372 -3.974 -1.132 37 . 27731 017 C38 C38 C38 C38 . C . . N 0 . . . 1 yes no . . . . 13.902 . 22.114 . 14.968 . 1.393 -3.243 0.040 38 . 27731 017 H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . 22.049 . 28.783 . 14.349 . -1.437 6.069 -0.018 39 . 27731 017 H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . 21.035 . 28.766 . 13.069 . -2.753 6.314 0.998 40 . 27731 017 H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 18.613 . 28.042 . 13.633 . -1.145 4.039 -1.299 41 . 27731 017 H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 17.574 . 25.976 . 14.512 . -2.022 1.817 -1.890 42 . 27731 017 H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 21.272 . 24.702 . 16.297 . -5.357 2.434 0.697 43 . 27731 017 H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . 22.280 . 26.884 . 15.568 . -4.484 4.654 1.303 44 . 27731 017 H121 H121 H121 H121 . H . . N 0 . . . 0 no no . . . . 19.736 . 23.969 . 18.327 . -3.716 -1.178 2.059 45 . 27731 017 H122 H122 H122 H122 . H . . N 0 . . . 0 no no . . . . 18.886 . 25.517 . 18.732 . -5.055 -0.122 1.547 46 . 27731 017 H13 H13 H13 H13 . H . . N 0 . . . 1 no no . . . . 17.415 . 24.173 . 20.380 . -5.991 -2.040 0.217 47 . 27731 017 H141 H141 H141 H141 . H . . N 0 . . . 0 no no . . . . 18.096 . 21.916 . 20.866 . -3.959 -3.326 -0.156 48 . 27731 017 H142 H142 H142 H142 . H . . N 0 . . . 0 no no . . . . 17.624 . 22.057 . 19.138 . -3.708 -3.520 1.595 49 . 27731 017 H143 H143 H143 H143 . H . . N 0 . . . 0 no no . . . . 19.361 . 21.986 . 19.593 . -5.081 -4.327 0.798 50 . 27731 017 H151 H151 H151 H151 . H . . N 0 . . . 0 no no . . . . 19.316 . 23.973 . 21.942 . -6.793 -1.559 2.513 51 . 27731 017 H152 H152 H152 H152 . H . . N 0 . . . 0 no no . . . . 20.469 . 23.946 . 20.564 . -6.806 -3.309 2.185 52 . 27731 017 H153 H153 H153 H153 . H . . N 0 . . . 0 no no . . . . 19.528 . 25.435 . 20.919 . -5.511 -2.599 3.179 53 . 27731 017 H161 H161 H161 H161 . H . . N 0 . . . 0 no no . . . . 16.589 . 25.809 . 18.169 . -2.471 -2.356 0.133 54 . 27731 017 H162 H162 H162 H162 . H . . N 0 . . . 0 no no . . . . 16.248 . 25.168 . 16.530 . -2.307 -1.386 -1.350 55 . 27731 017 H17 H17 H17 H17 . H . . N 0 . . . 1 no no . . . . 15.777 . 23.503 . 19.081 . -1.351 0.480 0.035 56 . 27731 017 H18 H18 H18 H18 . H . . N 0 . . . 1 no no . . . . 13.543 . 24.218 . 18.771 . -1.418 -1.493 2.163 57 . 27731 017 H19 H19 H19 H19 . H . . N 0 . . . 1 no no . . . . 15.953 . 22.362 . 16.845 . 0.088 -1.223 -1.124 58 . 27731 017 H20 H20 H20 H20 . H . . N 0 . . . 1 no no . . . . 13.223 . 22.269 . 18.143 . 0.983 0.207 1.260 59 . 27731 017 H24 H24 H24 H24 . H . . N 0 . . . 1 no no . . . . 14.538 . 18.274 . 18.914 . 4.733 -0.676 -0.800 60 . 27731 017 H251 H251 H251 H251 . H . . N 0 . . . 0 no no . . . . 13.092 . 17.347 . 20.857 . 4.886 0.939 -2.416 61 . 27731 017 H252 H252 H252 H252 . H . . N 0 . . . 0 no no . . . . 13.187 . 19.093 . 21.219 . 3.719 1.933 -1.501 62 . 27731 017 H27 H27 H27 H27 . H . . N 0 . . . 1 no no . . . . 10.825 . 16.955 . 19.047 . 7.406 1.049 -0.859 63 . 27731 017 H291 H291 H291 H291 . H . . N 0 . . . 0 no no . . . . 10.386 . 19.686 . 16.392 . 7.051 2.283 2.714 64 . 27731 017 H292 H292 H292 H292 . H . . N 0 . . . 0 no no . . . . 11.499 . 20.378 . 17.601 . 6.096 3.601 1.985 65 . 27731 017 H301 H301 H301 H301 . H . . N 0 . . . 0 no no . . . . 11.767 . 17.661 . 16.123 . 5.054 1.093 2.612 66 . 27731 017 H302 H302 H302 H302 . H . . N 0 . . . 0 no no . . . . 12.988 . 18.897 . 16.309 . 4.378 2.161 1.337 67 . 27731 017 H31 H31 H31 H31 . H . . N 0 . . . 1 no no . . . . 12.920 . 16.904 . 18.007 . 6.282 -0.238 0.977 68 . 27731 017 H321 H321 H321 H321 . H . . N 0 . . . 0 no no . . . . 13.376 . 23.816 . 16.187 . 0.160 -2.533 1.630 69 . 27731 017 H322 H322 H322 H322 . H . . N 0 . . . 0 no no . . . . 14.969 . 23.953 . 15.341 . -0.732 -3.174 0.229 70 . 27731 017 H33 H33 H33 H33 . H . . N 0 . . . 1 no no . . . . 11.808 . 22.305 . 15.438 . 2.586 -2.544 1.671 71 . 27731 017 H34 H34 H34 H34 . H . . N 0 . . . 1 no no . . . . 11.104 . 20.400 . 13.978 . 4.648 -3.610 0.848 72 . 27731 017 H35 H35 H35 H35 . H . . N 0 . . . 1 no no . . . . 12.819 . 19.114 . 12.754 . 4.610 -4.913 -1.241 73 . 27731 017 H36 H36 H36 H36 . H . . N 0 . . . 1 no no . . . . 15.214 . 19.647 . 13.005 . 2.513 -5.146 -2.509 74 . 27731 017 H37 H37 H37 H37 . H . . N 0 . . . 1 no no . . . . 15.909 . 21.558 . 14.425 . 0.452 -4.077 -1.689 75 . 27731 017 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N1 C2 no N 1 . 27731 017 2 . SING N1 H11 no N 2 . 27731 017 3 . SING N1 H12 no N 3 . 27731 017 4 . DOUB C2 C3 yes N 4 . 27731 017 5 . SING C2 C7 yes N 5 . 27731 017 6 . SING C3 C4 yes N 6 . 27731 017 7 . SING C3 H3 no N 7 . 27731 017 8 . DOUB C4 C5 yes N 8 . 27731 017 9 . SING C4 H4 no N 9 . 27731 017 10 . SING C5 C6 yes N 10 . 27731 017 11 . SING C5 S8 no N 11 . 27731 017 12 . DOUB C6 C7 yes N 12 . 27731 017 13 . SING C6 H6 no N 13 . 27731 017 14 . SING C7 H7 no N 14 . 27731 017 15 . DOUB S8 O9 no N 15 . 27731 017 16 . DOUB S8 O10 no N 16 . 27731 017 17 . SING S8 N11 no N 17 . 27731 017 18 . SING N11 C12 no N 18 . 27731 017 19 . SING N11 C16 no N 19 . 27731 017 20 . SING C12 C13 no N 20 . 27731 017 21 . SING C12 H121 no N 21 . 27731 017 22 . SING C12 H122 no N 22 . 27731 017 23 . SING C13 C14 no N 23 . 27731 017 24 . SING C13 C15 no N 24 . 27731 017 25 . SING C13 H13 no N 25 . 27731 017 26 . SING C14 H141 no N 26 . 27731 017 27 . SING C14 H142 no N 27 . 27731 017 28 . SING C14 H143 no N 28 . 27731 017 29 . SING C15 H151 no N 29 . 27731 017 30 . SING C15 H152 no N 30 . 27731 017 31 . SING C15 H153 no N 31 . 27731 017 32 . SING C16 C17 no N 32 . 27731 017 33 . SING C16 H161 no N 33 . 27731 017 34 . SING C16 H162 no N 34 . 27731 017 35 . SING C17 O18 no N 35 . 27731 017 36 . SING C17 C19 no N 36 . 27731 017 37 . SING C17 H17 no N 37 . 27731 017 38 . SING O18 H18 no N 38 . 27731 017 39 . SING C19 N20 no N 39 . 27731 017 40 . SING C19 C32 no N 40 . 27731 017 41 . SING C19 H19 no N 41 . 27731 017 42 . SING N20 C21 no N 42 . 27731 017 43 . SING N20 H20 no N 43 . 27731 017 44 . DOUB C21 O22 no N 44 . 27731 017 45 . SING C21 O23 no N 45 . 27731 017 46 . SING O23 C24 no N 46 . 27731 017 47 . SING C24 C25 no N 47 . 27731 017 48 . SING C24 C31 no N 48 . 27731 017 49 . SING C24 H24 no N 49 . 27731 017 50 . SING C25 O26 no N 50 . 27731 017 51 . SING C25 H251 no N 51 . 27731 017 52 . SING C25 H252 no N 52 . 27731 017 53 . SING O26 C27 no N 53 . 27731 017 54 . SING C27 O28 no N 54 . 27731 017 55 . SING C27 C31 no N 55 . 27731 017 56 . SING C27 H27 no N 56 . 27731 017 57 . SING O28 C29 no N 57 . 27731 017 58 . SING C29 C30 no N 58 . 27731 017 59 . SING C29 H291 no N 59 . 27731 017 60 . SING C29 H292 no N 60 . 27731 017 61 . SING C30 C31 no N 61 . 27731 017 62 . SING C30 H301 no N 62 . 27731 017 63 . SING C30 H302 no N 63 . 27731 017 64 . SING C31 H31 no N 64 . 27731 017 65 . SING C32 C38 no N 65 . 27731 017 66 . SING C32 H321 no N 66 . 27731 017 67 . SING C32 H322 no N 67 . 27731 017 68 . DOUB C33 C34 yes N 68 . 27731 017 69 . SING C33 C38 yes N 69 . 27731 017 70 . SING C33 H33 no N 70 . 27731 017 71 . SING C34 C35 yes N 71 . 27731 017 72 . SING C34 H34 no N 72 . 27731 017 73 . DOUB C35 C36 yes N 73 . 27731 017 74 . SING C35 H35 no N 74 . 27731 017 75 . SING C36 C37 yes N 75 . 27731 017 76 . SING C36 H36 no N 76 . 27731 017 77 . DOUB C37 C38 yes N 77 . 27731 017 78 . SING C37 H37 no N 78 . 27731 017 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27731 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'HIV-1 Protease' '[U-99% 13C; U-99% 15N]' . . 1 $HIV-1_Protease . . 250 . . uM . . . . 27731 1 2 Darunavir 'natural abundance' . . 2 $entity_017 . . 500 . . uM . . . . 27731 1 3 'phosphate buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 27731 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 27731 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.8 . pH 27731 1 pressure 1 . atm 27731 1 temperature 293 . K 27731 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27731 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27731 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 27731 1 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 27731 _Software.ID 2 _Software.Type . _Software.Name NMRDraw _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27731 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 27731 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27731 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27731 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 27731 3 stop_ save_ save_Analysis _Software.Sf_category software _Software.Sf_framecode Analysis _Software.Entry_ID 27731 _Software.ID 4 _Software.Type . _Software.Name Analysis _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 27731 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 27731 4 'data analysis' . 27731 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27731 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details '5mm triple resonance, Z-axis gradient cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27731 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 900 '5mm triple resonance, Z-axis gradient cryoprobe' . . 27731 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 27731 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 27731 1 2 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 27731 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27731 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27731 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27731 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27731 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27731 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.006 _Assigned_chem_shift_list.Chem_shift_13C_err 0.031 _Assigned_chem_shift_list.Chem_shift_15N_err 0.058 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details ; A designates that the subunit that contains this residue is bound to the bis-THF side of the inhibitor. B designates that the subunit that contains this residue is bound to the aniline side of the inhibitor. If blank, the assignment to the bis-THF or aniline functional group part of the inhibitor is unknown. ; _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27731 1 2 '3D HNCA' . . . 27731 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $NMRPipe . . 27731 1 2 $NMRDraw . . 27731 1 3 $TOPSPIN . . 27731 1 4 $Analysis . . 27731 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 PRO CA C 13 62.055 0.031 . 6 . . . . . 1 PRO CA . 27731 1 2 . 1 . 1 2 2 GLN H H 1 8.54 0.006 . 6 . . . . . 2 GLN H . 27731 1 3 . 1 . 1 2 2 GLN CA C 13 55.557 0.031 . 6 . . . . . 2 GLN CA . 27731 1 4 . 1 . 1 2 2 GLN N N 15 120.356 0.058 . 6 . . . . . 2 GLN N . 27731 1 5 . 1 . 1 3 3 ILE H H 1 9.424 0.006 . 6 . . . . . 3 ILE H . 27731 1 6 . 1 . 1 3 3 ILE CA C 13 60.596 0.031 . 6 . . . . . 3 ILE CA . 27731 1 7 . 1 . 1 3 3 ILE N N 15 127.87 0.058 . 6 . . . . . 3 ILE N . 27731 1 8 . 1 . 1 4 4 THR H H 1 8.343 0.006 . 6 . . . . . 4 THR H . 27731 1 9 . 1 . 1 4 4 THR CA C 13 60.789 0.031 . 6 . . . . . 4 THR CA . 27731 1 10 . 1 . 1 4 4 THR N N 15 115.499 0.058 . 6 . . . . . 4 THR N . 27731 1 11 . 1 . 1 5 5 LEU H H 1 9.155 0.006 . 6 . . . . . 5 LEU H . 27731 1 12 . 1 . 1 5 5 LEU CA C 13 54.065 0.031 . 6 . . . . . 5 LEU CA . 27731 1 13 . 1 . 1 5 5 LEU N N 15 116.841 0.058 . 6 . . . . . 5 LEU N . 27731 1 14 . 1 . 1 6 6 TRP H H 1 7.331 0.006 . 6 . . . . . 6 TRP H . 27731 1 15 . 1 . 1 6 6 TRP CA C 13 59.169 0.031 . 6 . . . . . 6 TRP CA . 27731 1 16 . 1 . 1 6 6 TRP N N 15 120.866 0.058 . 6 . . . . . 6 TRP N . 27731 1 17 . 1 . 1 7 7 LYS H H 1 7.48 0.006 . 6 . . . . . 7 LYS H . 27731 1 18 . 1 . 1 7 7 LYS CA C 13 53.542 0.031 . 6 . . . . . 7 LYS CA . 27731 1 19 . 1 . 1 7 7 LYS N N 15 115.278 0.058 . 6 . . . . . 7 LYS N . 27731 1 20 . 1 . 1 8 8 ARG H H 1 8.758 0.006 . 6 . . . . . 8 ARG H . 27731 1 21 . 1 . 1 8 8 ARG CA C 13 56.275 0.031 . 6 . . . . . 8 ARG CA . 27731 1 22 . 1 . 1 8 8 ARG N N 15 120.508 0.058 . 6 . . . . . 8 ARG N . 27731 1 23 . 1 . 1 9 9 PRO CA C 13 61.699 0.031 . 6 . . . . . 9 PRO CA . 27731 1 24 . 1 . 1 10 10 ILE H H 1 7.579 0.006 . 6 . . . . . 10 ILE H . 27731 1 25 . 1 . 1 10 10 ILE CA C 13 59.196 0.031 . 6 . . . . . 10 ILE CA . 27731 1 26 . 1 . 1 10 10 ILE N N 15 127.05 0.058 . 6 . . . . . 10 ILE N . 27731 1 27 . 1 . 1 11 11 VAL H H 1 9.178 0.006 . 6 . . . . . 11 VAL H . 27731 1 28 . 1 . 1 11 11 VAL CA C 13 58.42 0.031 . 6 . . . . . 11 VAL CA . 27731 1 29 . 1 . 1 11 11 VAL N N 15 120.051 0.058 . 6 . . . . . 11 VAL N . 27731 1 30 . 1 . 1 12 12 THR H H 1 8.529 0.006 . 6 . . . . . 12 THR H . 27731 1 31 . 1 . 1 12 12 THR CA C 13 62.742 0.031 . 6 . . . . . 12 THR CA . 27731 1 32 . 1 . 1 12 12 THR N N 15 116.299 0.058 . 6 . . . . . 12 THR N . 27731 1 33 . 1 . 1 13 13 ILE H H 1 9.283 0.006 . 6 . . . . . 13 ILE H . 27731 1 34 . 1 . 1 13 13 ILE CA C 13 58.077 0.031 . 6 . . . . . 13 ILE CA . 27731 1 35 . 1 . 1 13 13 ILE N N 15 120.627 0.058 . 6 . . . . . 13 ILE N . 27731 1 36 . 1 . 1 14 14 ARG H H 1 8.606 0.006 . 6 . . . . . 14 ARG H . 27731 1 37 . 1 . 1 14 14 ARG CA C 13 54.626 0.031 . 6 . . . . . 14 ARG CA . 27731 1 38 . 1 . 1 14 14 ARG N N 15 120.591 0.058 . 6 . . . . . 14 ARG N . 27731 1 39 . 1 . 1 15 15 ILE H H 1 8.931 0.006 . 6 . . . . . 15 ILE H . 27731 1 40 . 1 . 1 15 15 ILE CA C 13 59.211 0.031 . 6 . . . . . 15 ILE CA . 27731 1 41 . 1 . 1 15 15 ILE N N 15 124.869 0.058 . 6 . . . . . 15 ILE N . 27731 1 42 . 1 . 1 16 16 GLY H H 1 9.745 0.006 . 6 . . . . . 16 GLY H . 27731 1 43 . 1 . 1 16 16 GLY CA C 13 46.928 0.031 . 6 . . . . . 16 GLY CA . 27731 1 44 . 1 . 1 16 16 GLY N N 15 118.241 0.058 . 6 . . . . . 16 GLY N . 27731 1 45 . 1 . 1 17 17 GLY H H 1 8.778 0.006 . 6 . . . . . 17 GLY H . 27731 1 46 . 1 . 1 17 17 GLY CA C 13 45.042 0.031 . 6 . . . . . 17 GLY CA . 27731 1 47 . 1 . 1 17 17 GLY N N 15 105.431 0.058 . 6 . . . . . 17 GLY N . 27731 1 48 . 1 . 1 18 18 GLN H H 1 8.003 0.006 . 6 . . . . . 18 GLN H . 27731 1 49 . 1 . 1 18 18 GLN CA C 13 54.323 0.031 . 6 . . . . . 18 GLN CA . 27731 1 50 . 1 . 1 18 18 GLN N N 15 120.034 0.058 . 6 . . . . . 18 GLN N . 27731 1 51 . 1 . 1 19 19 LEU H H 1 8.472 0.006 . 6 . . . . . 19 LEU H . 27731 1 52 . 1 . 1 19 19 LEU CA C 13 54.201 0.031 . 6 . . . . . 19 LEU CA . 27731 1 53 . 1 . 1 19 19 LEU N N 15 123.573 0.058 . 6 . . . . . 19 LEU N . 27731 1 54 . 1 . 1 20 20 LYS H H 1 9.011 0.006 . 6 . . . . . 20 LYS H . 27731 1 55 . 1 . 1 20 20 LYS CA C 13 54.114 0.031 . 6 . . . . . 20 LYS CA . 27731 1 56 . 1 . 1 20 20 LYS N N 15 123.538 0.058 . 6 . . . . . 20 LYS N . 27731 1 57 . 1 . 1 21 21 GLU H H 1 8.603 0.006 . 6 . . . . . 21 GLU H . 27731 1 58 . 1 . 1 21 21 GLU CA C 13 55.145 0.031 . 6 . . . . . 21 GLU CA . 27731 1 59 . 1 . 1 21 21 GLU N N 15 119.644 0.058 . 6 . . . . . 21 GLU N . 27731 1 60 . 1 . 1 22 22 ALA H H 1 9.275 0.006 . 1 . . . . . 22 ALA H A 27731 1 61 . 1 . 1 22 22 ALA CA C 13 50.878 0.031 . 1 . . . . . 22 ALA CA A 27731 1 62 . 1 . 1 22 22 ALA N N 15 123.792 0.058 . 1 . . . . . 22 ALA N A 27731 1 63 . 1 . 1 23 23 LEU H H 1 8.887 0.006 . 1 . . . . . 23 LEU H A 27731 1 64 . 1 . 1 23 23 LEU CA C 13 53.287 0.031 . 1 . . . . . 23 LEU CA A 27731 1 65 . 1 . 1 23 23 LEU N N 15 121.366 0.058 . 1 . . . . . 23 LEU N A 27731 1 66 . 1 . 1 24 24 LEU H H 1 8.424 0.006 . 1 . . . . . 24 LEU H A 27731 1 67 . 1 . 1 24 24 LEU CA C 13 55.559 0.031 . 1 . . . . . 24 LEU CA A 27731 1 68 . 1 . 1 24 24 LEU N N 15 124.792 0.058 . 1 . . . . . 24 LEU N A 27731 1 69 . 1 . 1 25 25 ASP H H 1 8.752 0.006 . 1 . . . . . 25 ASP H A 27731 1 70 . 1 . 1 25 25 ASP CA C 13 52.257 0.031 . 1 . . . . . 25 ASP CA A 27731 1 71 . 1 . 1 25 25 ASP N N 15 128.704 0.058 . 1 . . . . . 25 ASP N A 27731 1 72 . 1 . 1 26 26 THR H H 1 8.200 0.006 . 1 . . . . . 26 THR H A 27731 1 73 . 1 . 1 26 26 THR CA C 13 65.526 0.031 . 1 . . . . . 26 THR CA A 27731 1 74 . 1 . 1 26 26 THR N N 15 111.009 0.058 . 1 . . . . . 26 THR N A 27731 1 75 . 1 . 1 27 27 GLY H H 1 7.912 0.006 . 1 . . . . . 27 GLY H A 27731 1 76 . 1 . 1 27 27 GLY CA C 13 45.13 0.031 . 1 . . . . . 27 GLY CA A 27731 1 77 . 1 . 1 27 27 GLY N N 15 108.958 0.058 . 1 . . . . . 27 GLY N A 27731 1 78 . 1 . 1 28 28 ALA H H 1 7.521 0.006 . 1 . . . . . 28 ALA H A 27731 1 79 . 1 . 1 28 28 ALA CA C 13 50.08 0.031 . 1 . . . . . 28 ALA CA A 27731 1 80 . 1 . 1 28 28 ALA N N 15 126.297 0.058 . 1 . . . . . 28 ALA N A 27731 1 81 . 1 . 1 29 29 ASP H H 1 8.647 0.006 . 1 . . . . . 29 ASP H A 27731 1 82 . 1 . 1 29 29 ASP CA C 13 57.678 0.031 . 1 . . . . . 29 ASP CA A 27731 1 83 . 1 . 1 29 29 ASP N N 15 125.927 0.058 . 1 . . . . . 29 ASP N A 27731 1 84 . 1 . 1 30 30 ASP H H 1 7.622 0.006 . 1 . . . . . 30 ASP H A 27731 1 85 . 1 . 1 30 30 ASP CA C 13 52.84 0.031 . 1 . . . . . 30 ASP CA A 27731 1 86 . 1 . 1 30 30 ASP N N 15 115.929 0.058 . 1 . . . . . 30 ASP N A 27731 1 87 . 1 . 1 31 31 THR H H 1 8.322 0.006 . 1 . . . . . 31 THR H A 27731 1 88 . 1 . 1 31 31 THR CA C 13 63.041 0.031 . 1 . . . . . 31 THR CA A 27731 1 89 . 1 . 1 31 31 THR N N 15 117.328 0.058 . 1 . . . . . 31 THR N A 27731 1 90 . 1 . 1 32 32 VAL H H 1 8.287 0.006 . 1 . . . . . 32 VAL H A 27731 1 91 . 1 . 1 32 32 VAL CA C 13 60.304 0.031 . 1 . . . . . 32 VAL CA A 27731 1 92 . 1 . 1 32 32 VAL N N 15 127.947 0.058 . 1 . . . . . 32 VAL N A 27731 1 93 . 1 . 1 33 33 ILE H H 1 9.232 0.006 . 1 . . . . . 33 ILE H A 27731 1 94 . 1 . 1 33 33 ILE CA C 13 56.984 0.031 . 1 . . . . . 33 ILE CA A 27731 1 95 . 1 . 1 33 33 ILE N N 15 125.658 0.058 . 1 . . . . . 33 ILE N A 27731 1 96 . 1 . 1 34 34 GLU H H 1 8.094 0.006 . 1 . . . . . 34 GLU H A 27731 1 97 . 1 . 1 34 34 GLU CA C 13 55.363 0.031 . 1 . . . . . 34 GLU CA A 27731 1 98 . 1 . 1 34 34 GLU N N 15 119.974 0.058 . 1 . . . . . 34 GLU N A 27731 1 99 . 1 . 1 35 35 GLU H H 1 7.526 0.006 . 1 . . . . . 35 GLU H A 27731 1 100 . 1 . 1 35 35 GLU CA C 13 58.163 0.031 . 1 . . . . . 35 GLU CA A 27731 1 101 . 1 . 1 35 35 GLU N N 15 115.33 0.058 . 1 . . . . . 35 GLU N A 27731 1 102 . 1 . 1 36 36 MET H H 1 7.021 0.006 . 1 . . . . . 36 MET H A 27731 1 103 . 1 . 1 36 36 MET CA C 13 54.707 0.031 . 1 . . . . . 36 MET CA A 27731 1 104 . 1 . 1 36 36 MET N N 15 120.47 0.058 . 1 . . . . . 36 MET N A 27731 1 105 . 1 . 1 37 37 ASN H H 1 8.649 0.006 . 6 . . . . . 37 ASN H . 27731 1 106 . 1 . 1 37 37 ASN CA C 13 52.667 0.031 . 6 . . . . . 37 ASN CA . 27731 1 107 . 1 . 1 37 37 ASN N N 15 118.911 0.058 . 6 . . . . . 37 ASN N . 27731 1 108 . 1 . 1 38 38 LEU H H 1 7.294 0.006 . 6 . . . . . 38 LEU H . 27731 1 109 . 1 . 1 38 38 LEU CA C 13 51.864 0.031 . 6 . . . . . 38 LEU CA . 27731 1 110 . 1 . 1 38 38 LEU N N 15 124.692 0.058 . 6 . . . . . 38 LEU N . 27731 1 111 . 1 . 1 39 39 PRO CA C 13 62.675 0.031 . 6 . . . . . 39 PRO CA . 27731 1 112 . 1 . 1 40 40 GLY H H 1 8.379 0.006 . 6 . . . . . 40 GLY H . 27731 1 113 . 1 . 1 40 40 GLY CA C 13 44.282 0.031 . 6 . . . . . 40 GLY CA . 27731 1 114 . 1 . 1 40 40 GLY N N 15 106.257 0.058 . 6 . . . . . 40 GLY N . 27731 1 115 . 1 . 1 41 41 LYS H H 1 8.40 0.006 . 6 . . . . . 41 LYS H . 27731 1 116 . 1 . 1 41 41 LYS CA C 13 56.225 0.031 . 6 . . . . . 41 LYS CA . 27731 1 117 . 1 . 1 41 41 LYS N N 15 119.198 0.058 . 6 . . . . . 41 LYS N . 27731 1 118 . 1 . 1 42 42 TRP H H 1 7.408 0.006 . 6 . . . . . 42 TRP H . 27731 1 119 . 1 . 1 42 42 TRP CA C 13 53.852 0.031 . 6 . . . . . 42 TRP CA . 27731 1 120 . 1 . 1 42 42 TRP N N 15 118.552 0.058 . 6 . . . . . 42 TRP N . 27731 1 121 . 1 . 1 43 43 LYS H H 1 8.445 0.006 . 6 . . . . . 43 LYS H . 27731 1 122 . 1 . 1 43 43 LYS CA C 13 52.884 0.031 . 6 . . . . . 43 LYS CA . 27731 1 123 . 1 . 1 43 43 LYS N N 15 118.085 0.058 . 6 . . . . . 43 LYS N . 27731 1 124 . 1 . 1 44 44 PRO CA C 13 63.166 0.031 . 6 . . . . . 44 PRO CA . 27731 1 125 . 1 . 1 45 45 LYS H H 1 8.587 0.006 . 1 . . . . . 45 LYS H A 27731 1 126 . 1 . 1 45 45 LYS CA C 13 55.635 0.031 . 1 . . . . . 45 LYS CA A 27731 1 127 . 1 . 1 45 45 LYS N N 15 122.725 0.058 . 1 . . . . . 45 LYS N A 27731 1 128 . 1 . 1 46 46 MET H H 1 8.516 0.006 . 1 . . . . . 46 MET H A 27731 1 129 . 1 . 1 46 46 MET CA C 13 53.733 0.031 . 1 . . . . . 46 MET CA A 27731 1 130 . 1 . 1 46 46 MET N N 15 124.157 0.058 . 1 . . . . . 46 MET N A 27731 1 131 . 1 . 1 47 47 ILE H H 1 8.936 0.006 . 1 . . . . . 47 ILE H A 27731 1 132 . 1 . 1 47 47 ILE CA C 13 59.288 0.031 . 1 . . . . . 47 ILE CA A 27731 1 133 . 1 . 1 47 47 ILE N N 15 118.661 0.058 . 1 . . . . . 47 ILE N A 27731 1 134 . 1 . 1 48 48 VAL H H 1 8.126 0.006 . 1 . . . . . 48 VAL H A 27731 1 135 . 1 . 1 48 48 VAL CA C 13 61.325 0.031 . 1 . . . . . 48 VAL CA A 27731 1 136 . 1 . 1 48 48 VAL N N 15 121.041 0.058 . 1 . . . . . 48 VAL N A 27731 1 137 . 1 . 1 49 49 GLY H H 1 7.657 0.006 . 1 . . . . . 49 GLY H A 27731 1 138 . 1 . 1 49 49 GLY CA C 13 43.586 0.031 . 1 . . . . . 49 GLY CA A 27731 1 139 . 1 . 1 49 49 GLY N N 15 108.97 0.058 . 1 . . . . . 49 GLY N A 27731 1 140 . 1 . 1 50 50 ILE H H 1 8.788 0.006 . 1 . . . . . 50 ILE H A 27731 1 141 . 1 . 1 50 50 ILE CA C 13 63.255 0.031 . 1 . . . . . 50 ILE CA A 27731 1 142 . 1 . 1 50 50 ILE N N 15 121.419 0.058 . 1 . . . . . 50 ILE N A 27731 1 143 . 1 . 1 51 51 GLY H H 1 8.064 0.006 . 1 . . . . . 51 GLY H A 27731 1 144 . 1 . 1 51 51 GLY N N 15 104.744 0.058 . 1 . . . . . 51 GLY N A 27731 1 145 . 1 . 1 52 52 GLY H H 1 7.101 0.006 . 1 . . . . . 52 GLY H A 27731 1 146 . 1 . 1 52 52 GLY CA C 13 43.976 0.031 . 1 . . . . . 52 GLY CA A 27731 1 147 . 1 . 1 52 52 GLY N N 15 106.876 0.058 . 1 . . . . . 52 GLY N A 27731 1 148 . 1 . 1 53 53 PHE H H 1 8.202 0.006 . 1 . . . . . 53 PHE H A 27731 1 149 . 1 . 1 53 53 PHE CA C 13 57.38 0.031 . 1 . . . . . 53 PHE CA A 27731 1 150 . 1 . 1 53 53 PHE N N 15 118.974 0.058 . 1 . . . . . 53 PHE N A 27731 1 151 . 1 . 1 54 54 ALA H H 1 9.24 0.006 . 1 . . . . . 54 ALA H A 27731 1 152 . 1 . 1 54 54 ALA CA C 13 51.184 0.031 . 1 . . . . . 54 ALA CA A 27731 1 153 . 1 . 1 54 54 ALA N N 15 122.411 0.058 . 1 . . . . . 54 ALA N A 27731 1 154 . 1 . 1 55 55 LYS H H 1 8.548 0.006 . 1 . . . . . 55 LYS H A 27731 1 155 . 1 . 1 55 55 LYS CA C 13 56.329 0.031 . 1 . . . . . 55 LYS CA A 27731 1 156 . 1 . 1 55 55 LYS N N 15 123.689 0.058 . 1 . . . . . 55 LYS N A 27731 1 157 . 1 . 1 56 56 VAL H H 1 8.947 0.006 . 1 . . . . . 56 VAL H A 27731 1 158 . 1 . 1 56 56 VAL CA C 13 58.343 0.031 . 1 . . . . . 56 VAL CA A 27731 1 159 . 1 . 1 56 56 VAL N N 15 116.902 0.058 . 1 . . . . . 56 VAL N A 27731 1 160 . 1 . 1 57 57 ARG H H 1 8.867 0.006 . 1 . . . . . 57 ARG H A 27731 1 161 . 1 . 1 57 57 ARG CA C 13 55.712 0.031 . 1 . . . . . 57 ARG CA A 27731 1 162 . 1 . 1 57 57 ARG N N 15 119.088 0.058 . 1 . . . . . 57 ARG N A 27731 1 163 . 1 . 1 58 58 GLN H H 1 9.695 0.006 . 1 . . . . . 58 GLN H A 27731 1 164 . 1 . 1 58 58 GLN CA C 13 55.975 0.031 . 1 . . . . . 58 GLN CA A 27731 1 165 . 1 . 1 58 58 GLN N N 15 123.73 0.058 . 1 . . . . . 58 GLN N A 27731 1 166 . 1 . 1 59 59 TYR H H 1 9.211 0.006 . 1 . . . . . 59 TYR H A 27731 1 167 . 1 . 1 59 59 TYR CA C 13 57.349 0.031 . 1 . . . . . 59 TYR CA A 27731 1 168 . 1 . 1 59 59 TYR N N 15 129.192 0.058 . 1 . . . . . 59 TYR N A 27731 1 169 . 1 . 1 60 60 ASP H H 1 8.904 0.006 . 1 . . . . . 60 ASP H A 27731 1 170 . 1 . 1 60 60 ASP CA C 13 53.799 0.031 . 1 . . . . . 60 ASP CA A 27731 1 171 . 1 . 1 60 60 ASP N N 15 121.081 0.058 . 1 . . . . . 60 ASP N A 27731 1 172 . 1 . 1 61 61 GLN H H 1 8.957 0.006 . 1 . . . . . 61 GLN H A 27731 1 173 . 1 . 1 61 61 GLN CA C 13 56.266 0.031 . 1 . . . . . 61 GLN CA A 27731 1 174 . 1 . 1 61 61 GLN N N 15 114.158 0.058 . 1 . . . . . 61 GLN N A 27731 1 175 . 1 . 1 62 62 ILE H H 1 8.715 0.006 . 1 . . . . . 62 ILE H A 27731 1 176 . 1 . 1 62 62 ILE CA C 13 55.075 0.031 . 1 . . . . . 62 ILE CA A 27731 1 177 . 1 . 1 62 62 ILE N N 15 122.451 0.058 . 1 . . . . . 62 ILE N A 27731 1 178 . 1 . 1 63 63 PRO CA C 13 61.878 0.031 . 6 . . . . . 63 PRO CA . 27731 1 179 . 1 . 1 64 64 ILE H H 1 8.829 0.006 . 6 . . . . . 64 ILE H . 27731 1 180 . 1 . 1 64 64 ILE CA C 13 59.544 0.031 . 6 . . . . . 64 ILE CA . 27731 1 181 . 1 . 1 64 64 ILE N N 15 123.274 0.058 . 6 . . . . . 64 ILE N . 27731 1 182 . 1 . 1 65 65 GLU H H 1 8.297 0.006 . 6 . . . . . 65 GLU H . 27731 1 183 . 1 . 1 65 65 GLU CA C 13 54.173 0.031 . 6 . . . . . 65 GLU CA . 27731 1 184 . 1 . 1 65 65 GLU N N 15 125.499 0.058 . 6 . . . . . 65 GLU N . 27731 1 185 . 1 . 1 66 66 ILE H H 1 9.171 0.006 . 6 . . . . . 66 ILE H . 27731 1 186 . 1 . 1 66 66 ILE CA C 13 60.329 0.031 . 6 . . . . . 66 ILE CA . 27731 1 187 . 1 . 1 66 66 ILE N N 15 125.037 0.058 . 6 . . . . . 66 ILE N . 27731 1 188 . 1 . 1 67 67 ALA H H 1 9.036 0.006 . 6 . . . . . 67 ALA H . 27731 1 189 . 1 . 1 67 67 ALA CA C 13 53.248 0.031 . 6 . . . . . 67 ALA CA . 27731 1 190 . 1 . 1 67 67 ALA N N 15 131.135 0.058 . 6 . . . . . 67 ALA N . 27731 1 191 . 1 . 1 68 68 GLY H H 1 8.669 0.006 . 6 . . . . . 68 GLY H . 27731 1 192 . 1 . 1 68 68 GLY CA C 13 45.404 0.031 . 6 . . . . . 68 GLY CA . 27731 1 193 . 1 . 1 68 68 GLY N N 15 103.01 0.058 . 6 . . . . . 68 GLY N . 27731 1 194 . 1 . 1 69 69 HIS H H 1 8.298 0.006 . 6 . . . . . 69 HIS H . 27731 1 195 . 1 . 1 69 69 HIS CA C 13 54.447 0.031 . 6 . . . . . 69 HIS CA . 27731 1 196 . 1 . 1 69 69 HIS N N 15 119.359 0.058 . 6 . . . . . 69 HIS N . 27731 1 197 . 1 . 1 70 70 LYS H H 1 9.00 0.006 . 6 . . . . . 70 LYS H . 27731 1 198 . 1 . 1 70 70 LYS CA C 13 57.803 0.031 . 6 . . . . . 70 LYS CA . 27731 1 199 . 1 . 1 70 70 LYS N N 15 125.467 0.058 . 6 . . . . . 70 LYS N . 27731 1 200 . 1 . 1 71 71 ALA H H 1 8.809 0.006 . 6 . . . . . 71 ALA H . 27731 1 201 . 1 . 1 71 71 ALA CA C 13 50.872 0.031 . 6 . . . . . 71 ALA CA . 27731 1 202 . 1 . 1 71 71 ALA N N 15 126.57 0.058 . 6 . . . . . 71 ALA N . 27731 1 203 . 1 . 1 72 72 ILE H H 1 8.518 0.006 . 6 . . . . . 72 ILE H . 27731 1 204 . 1 . 1 72 72 ILE CA C 13 60.045 0.031 . 6 . . . . . 72 ILE CA . 27731 1 205 . 1 . 1 72 72 ILE N N 15 119.314 0.058 . 6 . . . . . 72 ILE N . 27731 1 206 . 1 . 1 73 73 GLY H H 1 8.459 0.006 . 6 . . . . . 73 GLY H . 27731 1 207 . 1 . 1 73 73 GLY CA C 13 46.036 0.031 . 6 . . . . . 73 GLY CA . 27731 1 208 . 1 . 1 73 73 GLY N N 15 112.443 0.058 . 6 . . . . . 73 GLY N . 27731 1 209 . 1 . 1 74 74 THR H H 1 8.741 0.006 . 6 . . . . . 74 THR H . 27731 1 210 . 1 . 1 74 74 THR CA C 13 63.527 0.031 . 6 . . . . . 74 THR CA . 27731 1 211 . 1 . 1 74 74 THR N N 15 118.68 0.058 . 6 . . . . . 74 THR N . 27731 1 212 . 1 . 1 75 75 VAL H H 1 9.265 0.006 . 6 . . . . . 75 VAL H . 27731 1 213 . 1 . 1 75 75 VAL CA C 13 61.377 0.031 . 6 . . . . . 75 VAL CA . 27731 1 214 . 1 . 1 75 75 VAL N N 15 126.965 0.058 . 6 . . . . . 75 VAL N . 27731 1 215 . 1 . 1 76 76 LEU H H 1 8.205 0.006 . 6 . . . . . 76 LEU H . 27731 1 216 . 1 . 1 76 76 LEU CA C 13 52.435 0.031 . 6 . . . . . 76 LEU CA . 27731 1 217 . 1 . 1 76 76 LEU N N 15 125.138 0.058 . 6 . . . . . 76 LEU N . 27731 1 218 . 1 . 1 77 77 VAL H H 1 9.31 0.006 . 6 . . . . . 77 VAL H . 27731 1 219 . 1 . 1 77 77 VAL CA C 13 59.879 0.031 . 6 . . . . . 77 VAL CA . 27731 1 220 . 1 . 1 77 77 VAL N N 15 121.624 0.058 . 6 . . . . . 77 VAL N . 27731 1 221 . 1 . 1 78 78 GLY H H 1 8.81 0.006 . 6 . . . . . 78 GLY H . 27731 1 222 . 1 . 1 78 78 GLY CA C 13 45.508 0.031 . 6 . . . . . 78 GLY CA . 27731 1 223 . 1 . 1 78 78 GLY N N 15 113.866 0.058 . 6 . . . . . 78 GLY N . 27731 1 224 . 1 . 1 79 79 PRO CA C 13 62.899 0.031 . 6 . . . . . 79 PRO CA . 27731 1 225 . 1 . 1 80 80 THR H H 1 8.015 0.006 . 6 . . . . . 80 THR H . 27731 1 226 . 1 . 1 80 80 THR CA C 13 56.745 0.031 . 6 . . . . . 80 THR CA . 27731 1 227 . 1 . 1 80 80 THR N N 15 118.678 0.058 . 6 . . . . . 80 THR N . 27731 1 228 . 1 . 1 81 81 PRO CA C 13 63.133 0.031 . 6 . . . . . 81 PRO CA . 27731 1 229 . 1 . 1 82 82 ALA H H 1 7.355 0.006 . 1 . . . . . 82 ALA H A 27731 1 230 . 1 . 1 82 82 ALA CA C 13 51.129 0.031 . 1 . . . . . 82 ALA CA A 27731 1 231 . 1 . 1 82 82 ALA N N 15 119.599 0.058 . 1 . . . . . 82 ALA N A 27731 1 232 . 1 . 1 83 83 ASN H H 1 8.787 0.006 . 1 . . . . . 83 ASN H A 27731 1 233 . 1 . 1 83 83 ASN CA C 13 53.6 0.031 . 1 . . . . . 83 ASN CA A 27731 1 234 . 1 . 1 83 83 ASN N N 15 121.216 0.058 . 1 . . . . . 83 ASN N A 27731 1 235 . 1 . 1 84 84 ILE H H 1 9.513 0.006 . 1 . . . . . 84 ILE H A 27731 1 236 . 1 . 1 84 84 ILE CA C 13 59.547 0.031 . 1 . . . . . 84 ILE CA A 27731 1 237 . 1 . 1 84 84 ILE N N 15 120.742 0.058 . 1 . . . . . 84 ILE N A 27731 1 238 . 1 . 1 85 85 ILE H H 1 8.773 0.006 . 1 . . . . . 85 ILE H A 27731 1 239 . 1 . 1 85 85 ILE CA C 13 57.8 0.031 . 1 . . . . . 85 ILE CA A 27731 1 240 . 1 . 1 85 85 ILE N N 15 122.001 0.058 . 1 . . . . . 85 ILE N A 27731 1 241 . 1 . 1 86 86 GLY H H 1 8.143 0.006 . 1 . . . . . 86 GLY H A 27731 1 242 . 1 . 1 86 86 GLY CA C 13 43.414 0.031 . 1 . . . . . 86 GLY CA A 27731 1 243 . 1 . 1 86 86 GLY N N 15 113.866 0.058 . 1 . . . . . 86 GLY N A 27731 1 244 . 1 . 1 87 87 ARG H H 1 9.366 0.006 . 1 . . . . . 87 ARG H A 27731 1 245 . 1 . 1 87 87 ARG CA C 13 61.299 0.031 . 1 . . . . . 87 ARG CA A 27731 1 246 . 1 . 1 87 87 ARG N N 15 116.691 0.058 . 1 . . . . . 87 ARG N A 27731 1 247 . 1 . 1 88 88 ASN H H 1 7.98 0.006 . 1 . . . . . 88 ASN H A 27731 1 248 . 1 . 1 88 88 ASN CA C 13 56.97 0.031 . 1 . . . . . 88 ASN CA A 27731 1 249 . 1 . 1 88 88 ASN N N 15 115.736 0.058 . 1 . . . . . 88 ASN N A 27731 1 250 . 1 . 1 89 89 LEU H H 1 6.919 0.006 . 1 . . . . . 89 LEU H A 27731 1 251 . 1 . 1 89 89 LEU CA C 13 55.238 0.031 . 1 . . . . . 89 LEU CA A 27731 1 252 . 1 . 1 89 89 LEU N N 15 116.587 0.058 . 1 . . . . . 89 LEU N A 27731 1 253 . 1 . 1 90 90 LEU H H 1 8.27 0.006 . 1 . . . . . 90 LEU H . 27731 1 254 . 1 . 1 90 90 LEU CA C 13 57.84 0.031 . 1 . . . . . 90 LEU CA . 27731 1 255 . 1 . 1 90 90 LEU N N 15 120.218 0.058 . 1 . . . . . 90 LEU N . 27731 1 256 . 1 . 1 91 91 THR H H 1 7.842 0.006 . 1 . . . . . 91 THR H . 27731 1 257 . 1 . 1 91 91 THR CA C 13 63.524 0.031 . 1 . . . . . 91 THR CA . 27731 1 258 . 1 . 1 91 91 THR N N 15 106.194 0.058 . 1 . . . . . 91 THR N . 27731 1 259 . 1 . 1 92 92 GLN H H 1 6.692 0.006 . 1 . . . . . 92 GLN H . 27731 1 260 . 1 . 1 92 92 GLN CA C 13 57.818 0.031 . 1 . . . . . 92 GLN CA . 27731 1 261 . 1 . 1 92 92 GLN N N 15 120.072 0.058 . 1 . . . . . 92 GLN N . 27731 1 262 . 1 . 1 93 93 ILE H H 1 6.928 0.006 . 1 . . . . . 93 ILE H . 27731 1 263 . 1 . 1 93 93 ILE CA C 13 60.418 0.031 . 1 . . . . . 93 ILE CA . 27731 1 264 . 1 . 1 93 93 ILE N N 15 108.678 0.058 . 1 . . . . . 93 ILE N . 27731 1 265 . 1 . 1 94 94 GLY H H 1 7.217 0.006 . 1 . . . . . 94 GLY H . 27731 1 266 . 1 . 1 94 94 GLY CA C 13 45.95 0.031 . 1 . . . . . 94 GLY CA . 27731 1 267 . 1 . 1 94 94 GLY N N 15 108.167 0.058 . 1 . . . . . 94 GLY N . 27731 1 268 . 1 . 1 95 95 ALA H H 1 7.457 0.006 . 1 . . . . . 95 ALA H . 27731 1 269 . 1 . 1 95 95 ALA CA C 13 51.417 0.031 . 1 . . . . . 95 ALA CA . 27731 1 270 . 1 . 1 95 95 ALA N N 15 120.38 0.058 . 1 . . . . . 95 ALA N . 27731 1 271 . 1 . 1 96 96 THR H H 1 9.024 0.006 . 1 . . . . . 96 THR H . 27731 1 272 . 1 . 1 96 96 THR CA C 13 59.423 0.031 . 1 . . . . . 96 THR CA . 27731 1 273 . 1 . 1 96 96 THR N N 15 109.009 0.058 . 1 . . . . . 96 THR N . 27731 1 274 . 1 . 1 97 97 LEU H H 1 8.556 0.006 . 1 . . . . . 97 LEU H . 27731 1 275 . 1 . 1 97 97 LEU CA C 13 53.296 0.031 . 1 . . . . . 97 LEU CA . 27731 1 276 . 1 . 1 97 97 LEU N N 15 121.148 0.058 . 1 . . . . . 97 LEU N . 27731 1 277 . 1 . 1 98 98 ASN H H 1 8.917 0.006 . 1 . . . . . 98 ASN H . 27731 1 278 . 1 . 1 98 98 ASN CA C 13 52.8 0.031 . 1 . . . . . 98 ASN CA . 27731 1 279 . 1 . 1 98 98 ASN N N 15 121.503 0.058 . 1 . . . . . 98 ASN N . 27731 1 280 . 1 . 1 99 99 PHE H H 1 8.027 0.006 . 1 . . . . . 99 PHE H . 27731 1 281 . 1 . 1 99 99 PHE CA C 13 58.947 0.031 . 1 . . . . . 99 PHE CA . 27731 1 282 . 1 . 1 99 99 PHE N N 15 122.22 0.058 . 1 . . . . . 99 PHE N . 27731 1 283 . 2 . 1 2 2 GLN CA C 13 55.461 0.031 . 6 . . . . . 2 GLN CA . 27731 1 284 . 2 . 1 3 3 ILE H H 1 9.472 0.006 . 6 . . . . . 3 ILE H . 27731 1 285 . 2 . 1 3 3 ILE CA C 13 60.292 0.031 . 6 . . . . . 3 ILE CA . 27731 1 286 . 2 . 1 3 3 ILE N N 15 127.775 0.058 . 6 . . . . . 3 ILE N . 27731 1 287 . 2 . 1 4 4 THR H H 1 8.353 0.006 . 6 . . . . . 4 THR H . 27731 1 288 . 2 . 1 4 4 THR CA C 13 61.031 0.031 . 6 . . . . . 4 THR CA . 27731 1 289 . 2 . 1 4 4 THR N N 15 115.44 0.058 . 6 . . . . . 4 THR N . 27731 1 290 . 2 . 1 5 5 LEU H H 1 9.168 0.006 . 6 . . . . . 5 LEU H . 27731 1 291 . 2 . 1 5 5 LEU CA C 13 54.088 0.031 . 6 . . . . . 5 LEU CA . 27731 1 292 . 2 . 1 5 5 LEU N N 15 116.903 0.058 . 6 . . . . . 5 LEU N . 27731 1 293 . 2 . 1 7 7 LYS CA C 13 53.498 0.031 . 6 . . . . . 7 LYS CA . 27731 1 294 . 2 . 1 8 8 ARG H H 1 8.812 0.006 . 6 . . . . . 8 ARG H . 27731 1 295 . 2 . 1 8 8 ARG CA C 13 56.187 0.031 . 6 . . . . . 8 ARG CA . 27731 1 296 . 2 . 1 8 8 ARG N N 15 121.038 0.058 . 6 . . . . . 8 ARG N . 27731 1 297 . 2 . 1 9 9 PRO CA C 13 61.635 0.031 . 6 . . . . . 9 PRO CA . 27731 1 298 . 2 . 1 10 10 ILE H H 1 7.607 0.006 . 6 . . . . . 10 ILE H . 27731 1 299 . 2 . 1 10 10 ILE CA C 13 59.428 0.031 . 6 . . . . . 10 ILE CA . 27731 1 300 . 2 . 1 10 10 ILE N N 15 126.653 0.058 . 6 . . . . . 10 ILE N . 27731 1 301 . 2 . 1 11 11 VAL H H 1 9.119 0.006 . 6 . . . . . 11 VAL H . 27731 1 302 . 2 . 1 11 11 VAL CA C 13 58.485 0.031 . 6 . . . . . 11 VAL CA . 27731 1 303 . 2 . 1 11 11 VAL N N 15 120.131 0.058 . 6 . . . . . 11 VAL N . 27731 1 304 . 2 . 1 12 12 THR H H 1 8.485 0.006 . 6 . . . . . 12 THR H . 27731 1 305 . 2 . 1 12 12 THR CA C 13 62.726 0.031 . 6 . . . . . 12 THR CA . 27731 1 306 . 2 . 1 12 12 THR N N 15 116.292 0.058 . 6 . . . . . 12 THR N . 27731 1 307 . 2 . 1 13 13 ILE H H 1 9.276 0.006 . 6 . . . . . 13 ILE H . 27731 1 308 . 2 . 1 13 13 ILE CA C 13 58.014 0.031 . 6 . . . . . 13 ILE CA . 27731 1 309 . 2 . 1 13 13 ILE N N 15 120.692 0.058 . 6 . . . . . 13 ILE N . 27731 1 310 . 2 . 1 15 15 ILE H H 1 8.915 0.006 . 6 . . . . . 15 ILE H . 27731 1 311 . 2 . 1 15 15 ILE N N 15 124.779 0.058 . 6 . . . . . 15 ILE N . 27731 1 312 . 2 . 1 16 16 GLY H H 1 9.731 0.006 . 6 . . . . . 16 GLY H . 27731 1 313 . 2 . 1 16 16 GLY N N 15 118.25 0.058 . 6 . . . . . 16 GLY N . 27731 1 314 . 2 . 1 17 17 GLY CA C 13 45.088 0.031 . 6 . . . . . 17 GLY CA . 27731 1 315 . 2 . 1 18 18 GLN H H 1 8.045 0.006 . 6 . . . . . 18 GLN H . 27731 1 316 . 2 . 1 18 18 GLN CA C 13 54.341 0.031 . 6 . . . . . 18 GLN CA . 27731 1 317 . 2 . 1 18 18 GLN N N 15 120.07 0.058 . 6 . . . . . 18 GLN N . 27731 1 318 . 2 . 1 21 21 GLU CA C 13 55.136 0.031 . 6 . . . . . 21 GLU CA . 27731 1 319 . 2 . 1 22 22 ALA H H 1 9.268 0.006 . 1 . . . . . 22 ALA H B 27731 1 320 . 2 . 1 22 22 ALA CA C 13 50.897 0.031 . 1 . . . . . 22 ALA CA B 27731 1 321 . 2 . 1 22 22 ALA N N 15 123.981 0.058 . 1 . . . . . 22 ALA N B 27731 1 322 . 2 . 1 23 23 LEU H H 1 8.629 0.006 . 1 . . . . . 23 LEU H B 27731 1 323 . 2 . 1 23 23 LEU CA C 13 53.582 0.031 . 1 . . . . . 23 LEU CA B 27731 1 324 . 2 . 1 23 23 LEU N N 15 119.697 0.058 . 1 . . . . . 23 LEU N B 27731 1 325 . 2 . 1 24 24 LEU H H 1 8.299 0.006 . 1 . . . . . 24 LEU H B 27731 1 326 . 2 . 1 24 24 LEU CA C 13 54.736 0.031 . 1 . . . . . 24 LEU CA B 27731 1 327 . 2 . 1 24 24 LEU N N 15 121.708 0.058 . 1 . . . . . 24 LEU N B 27731 1 328 . 2 . 1 25 25 ASP H H 1 8.798 0.006 . 1 . . . . . 25 ASP H B 27731 1 329 . 2 . 1 25 25 ASP CA C 13 53.098 0.031 . 1 . . . . . 25 ASP CA B 27731 1 330 . 2 . 1 25 25 ASP N N 15 127.013 0.058 . 1 . . . . . 25 ASP N B 27731 1 331 . 2 . 1 26 26 THR H H 1 8.393 0.006 . 1 . . . . . 26 THR H B 27731 1 332 . 2 . 1 26 26 THR CA C 13 64.662 0.031 . 1 . . . . . 26 THR CA B 27731 1 333 . 2 . 1 26 26 THR N N 15 112.599 0.058 . 1 . . . . . 26 THR N B 27731 1 334 . 2 . 1 27 27 GLY H H 1 9.369 0.006 . 1 . . . . . 27 GLY H B 27731 1 335 . 2 . 1 27 27 GLY CA C 13 44.971 0.031 . 1 . . . . . 27 GLY CA B 27731 1 336 . 2 . 1 27 27 GLY N N 15 109.149 0.058 . 1 . . . . . 27 GLY N B 27731 1 337 . 2 . 1 28 28 ALA H H 1 6.884 0.006 . 1 . . . . . 28 ALA H B 27731 1 338 . 2 . 1 28 28 ALA CA C 13 49.221 0.031 . 1 . . . . . 28 ALA CA B 27731 1 339 . 2 . 1 28 28 ALA N N 15 124.453 0.058 . 1 . . . . . 28 ALA N B 27731 1 340 . 2 . 1 29 29 ASP H H 1 8.369 0.006 . 1 . . . . . 29 ASP H B 27731 1 341 . 2 . 1 29 29 ASP CA C 13 58.264 0.031 . 1 . . . . . 29 ASP CA B 27731 1 342 . 2 . 1 29 29 ASP N N 15 124.166 0.058 . 1 . . . . . 29 ASP N B 27731 1 343 . 2 . 1 30 30 ASP H H 1 7.196 0.006 . 1 . . . . . 30 ASP H B 27731 1 344 . 2 . 1 30 30 ASP CA C 13 52.354 0.031 . 1 . . . . . 30 ASP CA B 27731 1 345 . 2 . 1 30 30 ASP N N 15 113.309 0.058 . 1 . . . . . 30 ASP N B 27731 1 346 . 2 . 1 31 31 THR H H 1 7.659 0.006 . 1 . . . . . 31 THR H B 27731 1 347 . 2 . 1 31 31 THR CA C 13 63.816 0.031 . 1 . . . . . 31 THR CA B 27731 1 348 . 2 . 1 31 31 THR N N 15 119.233 0.058 . 1 . . . . . 31 THR N B 27731 1 349 . 2 . 1 32 32 VAL H H 1 9.14 0.006 . 1 . . . . . 32 VAL H B 27731 1 350 . 2 . 1 32 32 VAL CA C 13 59.856 0.031 . 1 . . . . . 32 VAL CA B 27731 1 351 . 2 . 1 32 32 VAL N N 15 128.11 0.058 . 1 . . . . . 32 VAL N B 27731 1 352 . 2 . 1 33 33 ILE H H 1 9.222 0.006 . 1 . . . . . 33 ILE H B 27731 1 353 . 2 . 1 33 33 ILE CA C 13 56.829 0.031 . 1 . . . . . 33 ILE CA B 27731 1 354 . 2 . 1 33 33 ILE N N 15 125.896 0.058 . 1 . . . . . 33 ILE N B 27731 1 355 . 2 . 1 34 34 GLU H H 1 7.965 0.006 . 1 . . . . . 34 GLU H B 27731 1 356 . 2 . 1 34 34 GLU CA C 13 55.276 0.031 . 1 . . . . . 34 GLU CA B 27731 1 357 . 2 . 1 34 34 GLU N N 15 119.913 0.058 . 1 . . . . . 34 GLU N B 27731 1 358 . 2 . 1 35 35 GLU H H 1 7.036 0.006 . 1 . . . . . 35 GLU H B 27731 1 359 . 2 . 1 35 35 GLU CA C 13 58.3 0.031 . 1 . . . . . 35 GLU CA B 27731 1 360 . 2 . 1 35 35 GLU N N 15 115.362 0.058 . 1 . . . . . 35 GLU N B 27731 1 361 . 2 . 1 36 36 MET H H 1 6.964 0.006 . 1 . . . . . 36 MET H B 27731 1 362 . 2 . 1 36 36 MET CA C 13 54.706 0.031 . 1 . . . . . 36 MET CA B 27731 1 363 . 2 . 1 36 36 MET N N 15 120.732 0.058 . 1 . . . . . 36 MET N B 27731 1 364 . 2 . 1 37 37 ASN H H 1 8.641 0.006 . 6 . . . . . 37 ASN H . 27731 1 365 . 2 . 1 37 37 ASN CA C 13 52.637 0.031 . 6 . . . . . 37 ASN CA . 27731 1 366 . 2 . 1 37 37 ASN N N 15 118.768 0.058 . 6 . . . . . 37 ASN N . 27731 1 367 . 2 . 1 38 38 LEU H H 1 7.412 0.006 . 6 . . . . . 38 LEU H . 27731 1 368 . 2 . 1 38 38 LEU CA C 13 51.773 0.031 . 6 . . . . . 38 LEU CA . 27731 1 369 . 2 . 1 38 38 LEU N N 15 125.006 0.058 . 6 . . . . . 38 LEU N . 27731 1 370 . 2 . 1 40 40 GLY H H 1 8.386 0.006 . 6 . . . . . 40 GLY H . 27731 1 371 . 2 . 1 40 40 GLY CA C 13 44.281 0.031 . 6 . . . . . 40 GLY CA . 27731 1 372 . 2 . 1 40 40 GLY N N 15 106.075 0.058 . 6 . . . . . 40 GLY N . 27731 1 373 . 2 . 1 41 41 LYS H H 1 8.412 0.006 . 6 . . . . . 41 LYS H . 27731 1 374 . 2 . 1 41 41 LYS CA C 13 56.159 0.031 . 6 . . . . . 41 LYS CA . 27731 1 375 . 2 . 1 41 41 LYS N N 15 119.34 0.058 . 6 . . . . . 41 LYS N . 27731 1 376 . 2 . 1 42 42 TRP H H 1 7.38 0.006 . 6 . . . . . 42 TRP H . 27731 1 377 . 2 . 1 42 42 TRP CA C 13 53.702 0.031 . 6 . . . . . 42 TRP CA . 27731 1 378 . 2 . 1 42 42 TRP N N 15 117.768 0.058 . 6 . . . . . 42 TRP N . 27731 1 379 . 2 . 1 43 43 LYS H H 1 8.282 0.006 . 6 . . . . . 43 LYS H . 27731 1 380 . 2 . 1 43 43 LYS CA C 13 52.838 0.031 . 6 . . . . . 43 LYS CA . 27731 1 381 . 2 . 1 43 43 LYS N N 15 117.895 0.058 . 6 . . . . . 43 LYS N . 27731 1 382 . 2 . 1 44 44 PRO CA C 13 63.266 0.031 . 6 . . . . . 44 PRO CA . 27731 1 383 . 2 . 1 45 45 LYS H H 1 8.633 0.006 . 1 . . . . . 45 LYS H B 27731 1 384 . 2 . 1 45 45 LYS CA C 13 55.246 0.031 . 1 . . . . . 45 LYS CA B 27731 1 385 . 2 . 1 45 45 LYS N N 15 122.33 0.058 . 1 . . . . . 45 LYS N B 27731 1 386 . 2 . 1 46 46 MET H H 1 8.437 0.006 . 1 . . . . . 46 MET H B 27731 1 387 . 2 . 1 46 46 MET CA C 13 54.135 0.031 . 1 . . . . . 46 MET CA B 27731 1 388 . 2 . 1 46 46 MET N N 15 122.39 0.058 . 1 . . . . . 46 MET N B 27731 1 389 . 2 . 1 47 47 ILE H H 1 8.819 0.006 . 1 . . . . . 47 ILE H B 27731 1 390 . 2 . 1 47 47 ILE CA C 13 59.673 0.031 . 1 . . . . . 47 ILE CA B 27731 1 391 . 2 . 1 47 47 ILE N N 15 118.504 0.058 . 1 . . . . . 47 ILE N B 27731 1 392 . 2 . 1 48 48 VAL H H 1 8.411 0.006 . 1 . . . . . 48 VAL H B 27731 1 393 . 2 . 1 48 48 VAL CA C 13 61.291 0.031 . 1 . . . . . 48 VAL CA B 27731 1 394 . 2 . 1 48 48 VAL N N 15 120.919 0.058 . 1 . . . . . 48 VAL N B 27731 1 395 . 2 . 1 49 49 GLY H H 1 7.881 0.006 . 1 . . . . . 49 GLY H B 27731 1 396 . 2 . 1 49 49 GLY CA C 13 45.135 0.031 . 1 . . . . . 49 GLY CA B 27731 1 397 . 2 . 1 49 49 GLY N N 15 111.629 0.058 . 1 . . . . . 49 GLY N B 27731 1 398 . 2 . 1 52 52 GLY H H 1 7.26 0.006 . 1 . . . . . 52 GLY H B 27731 1 399 . 2 . 1 52 52 GLY CA C 13 44.367 0.031 . 1 . . . . . 52 GLY CA B 27731 1 400 . 2 . 1 52 52 GLY N N 15 105.229 0.058 . 1 . . . . . 52 GLY N B 27731 1 401 . 2 . 1 53 53 PHE H H 1 8.031 0.006 . 1 . . . . . 53 PHE H B 27731 1 402 . 2 . 1 53 53 PHE CA C 13 56.008 0.031 . 1 . . . . . 53 PHE CA B 27731 1 403 . 2 . 1 53 53 PHE N N 15 119.251 0.058 . 1 . . . . . 53 PHE N B 27731 1 404 . 2 . 1 54 54 ALA H H 1 9.002 0.006 . 1 . . . . . 54 ALA H B 27731 1 405 . 2 . 1 54 54 ALA CA C 13 51.108 0.031 . 1 . . . . . 54 ALA CA B 27731 1 406 . 2 . 1 54 54 ALA N N 15 121.701 0.058 . 1 . . . . . 54 ALA N B 27731 1 407 . 2 . 1 55 55 LYS H H 1 8.612 0.006 . 1 . . . . . 55 LYS H B 27731 1 408 . 2 . 1 55 55 LYS CA C 13 56.616 0.031 . 1 . . . . . 55 LYS CA B 27731 1 409 . 2 . 1 55 55 LYS N N 15 123.944 0.058 . 1 . . . . . 55 LYS N B 27731 1 410 . 2 . 1 56 56 VAL H H 1 8.755 0.006 . 1 . . . . . 56 VAL H B 27731 1 411 . 2 . 1 56 56 VAL CA C 13 58.344 0.031 . 1 . . . . . 56 VAL CA B 27731 1 412 . 2 . 1 56 56 VAL N N 15 116.443 0.058 . 1 . . . . . 56 VAL N B 27731 1 413 . 2 . 1 57 57 ARG H H 1 9.101 0.006 . 1 . . . . . 57 ARG H B 27731 1 414 . 2 . 1 57 57 ARG CA C 13 55.395 0.031 . 1 . . . . . 57 ARG CA B 27731 1 415 . 2 . 1 57 57 ARG N N 15 119.697 0.058 . 1 . . . . . 57 ARG N B 27731 1 416 . 2 . 1 58 58 GLN H H 1 9.77 0.006 . 1 . . . . . 58 GLN H B 27731 1 417 . 2 . 1 58 58 GLN CA C 13 56.217 0.031 . 1 . . . . . 58 GLN CA B 27731 1 418 . 2 . 1 58 58 GLN N N 15 123.649 0.058 . 1 . . . . . 58 GLN N B 27731 1 419 . 2 . 1 59 59 TYR H H 1 9.264 0.006 . 1 . . . . . 59 TYR H B 27731 1 420 . 2 . 1 59 59 TYR CA C 13 57.427 0.031 . 1 . . . . . 59 TYR CA B 27731 1 421 . 2 . 1 59 59 TYR N N 15 129.31 0.058 . 1 . . . . . 59 TYR N B 27731 1 422 . 2 . 1 60 60 ASP H H 1 8.98 0.006 . 1 . . . . . 60 ASP H B 27731 1 423 . 2 . 1 60 60 ASP CA C 13 53.732 0.031 . 1 . . . . . 60 ASP CA B 27731 1 424 . 2 . 1 60 60 ASP N N 15 120.499 0.058 . 1 . . . . . 60 ASP N B 27731 1 425 . 2 . 1 61 61 GLN H H 1 8.932 0.006 . 1 . . . . . 61 GLN H B 27731 1 426 . 2 . 1 61 61 GLN CA C 13 56.252 0.031 . 1 . . . . . 61 GLN CA B 27731 1 427 . 2 . 1 61 61 GLN N N 15 114.075 0.058 . 1 . . . . . 61 GLN N B 27731 1 428 . 2 . 1 62 62 ILE H H 1 8.769 0.006 . 1 . . . . . 62 ILE H B 27731 1 429 . 2 . 1 62 62 ILE CA C 13 55.188 0.031 . 1 . . . . . 62 ILE CA B 27731 1 430 . 2 . 1 62 62 ILE N N 15 122.309 0.058 . 1 . . . . . 62 ILE N B 27731 1 431 . 2 . 1 63 63 PRO CA C 13 61.901 0.031 . 6 . . . . . 63 PRO CA . 27731 1 432 . 2 . 1 64 64 ILE H H 1 8.857 0.006 . 6 . . . . . 64 ILE H . 27731 1 433 . 2 . 1 64 64 ILE CA C 13 59.256 0.031 . 6 . . . . . 64 ILE CA . 27731 1 434 . 2 . 1 64 64 ILE N N 15 123.699 0.058 . 6 . . . . . 64 ILE N . 27731 1 435 . 2 . 1 65 65 GLU H H 1 8.271 0.006 . 6 . . . . . 65 GLU H . 27731 1 436 . 2 . 1 65 65 GLU CA C 13 54.157 0.031 . 6 . . . . . 65 GLU CA . 27731 1 437 . 2 . 1 65 65 GLU N N 15 125.507 0.058 . 6 . . . . . 65 GLU N . 27731 1 438 . 2 . 1 66 66 ILE H H 1 9.197 0.006 . 6 . . . . . 66 ILE H . 27731 1 439 . 2 . 1 66 66 ILE CA C 13 60.355 0.031 . 6 . . . . . 66 ILE CA . 27731 1 440 . 2 . 1 66 66 ILE N N 15 125.149 0.058 . 6 . . . . . 66 ILE N . 27731 1 441 . 2 . 1 71 71 ALA CA C 13 50.88 0.031 . 6 . . . . . 71 ALA CA . 27731 1 442 . 2 . 1 72 72 ILE H H 1 8.449 0.006 . 6 . . . . . 72 ILE H . 27731 1 443 . 2 . 1 72 72 ILE CA C 13 60.011 0.031 . 6 . . . . . 72 ILE CA . 27731 1 444 . 2 . 1 72 72 ILE N N 15 119.49 0.058 . 6 . . . . . 72 ILE N . 27731 1 445 . 2 . 1 73 73 GLY H H 1 8.462 0.006 . 6 . . . . . 73 GLY H . 27731 1 446 . 2 . 1 73 73 GLY CA C 13 46.002 0.031 . 6 . . . . . 73 GLY CA . 27731 1 447 . 2 . 1 73 73 GLY N N 15 112.645 0.058 . 6 . . . . . 73 GLY N . 27731 1 448 . 2 . 1 74 74 THR H H 1 8.63 0.006 . 6 . . . . . 74 THR H . 27731 1 449 . 2 . 1 74 74 THR CA C 13 63.832 0.031 . 6 . . . . . 74 THR CA . 27731 1 450 . 2 . 1 74 74 THR N N 15 118.795 0.058 . 6 . . . . . 74 THR N . 27731 1 451 . 2 . 1 75 75 VAL H H 1 8.985 0.006 . 6 . . . . . 75 VAL H . 27731 1 452 . 2 . 1 75 75 VAL CA C 13 61.392 0.031 . 6 . . . . . 75 VAL CA . 27731 1 453 . 2 . 1 75 75 VAL N N 15 124.103 0.058 . 6 . . . . . 75 VAL N . 27731 1 454 . 2 . 1 76 76 LEU H H 1 8.417 0.006 . 6 . . . . . 76 LEU H . 27731 1 455 . 2 . 1 76 76 LEU CA C 13 52.3 0.031 . 6 . . . . . 76 LEU CA . 27731 1 456 . 2 . 1 76 76 LEU N N 15 125.159 0.058 . 6 . . . . . 76 LEU N . 27731 1 457 . 2 . 1 77 77 VAL H H 1 9.242 0.006 . 6 . . . . . 77 VAL H . 27731 1 458 . 2 . 1 77 77 VAL CA C 13 59.779 0.031 . 6 . . . . . 77 VAL CA . 27731 1 459 . 2 . 1 77 77 VAL N N 15 121.778 0.058 . 6 . . . . . 77 VAL N . 27731 1 460 . 2 . 1 78 78 GLY H H 1 8.993 0.006 . 6 . . . . . 78 GLY H . 27731 1 461 . 2 . 1 78 78 GLY CA C 13 45.524 0.031 . 6 . . . . . 78 GLY CA . 27731 1 462 . 2 . 1 78 78 GLY N N 15 115.593 0.058 . 6 . . . . . 78 GLY N . 27731 1 463 . 2 . 1 79 79 PRO CA C 13 62.975 0.031 . 6 . . . . . 79 PRO CA . 27731 1 464 . 2 . 1 80 80 THR H H 1 7.731 0.006 . 6 . . . . . 80 THR H . 27731 1 465 . 2 . 1 80 80 THR CA C 13 56.679 0.031 . 6 . . . . . 80 THR CA . 27731 1 466 . 2 . 1 80 80 THR N N 15 119.699 0.058 . 6 . . . . . 80 THR N . 27731 1 467 . 2 . 1 81 81 PRO CA C 13 63.587 0.031 . 6 . . . . . 81 PRO CA . 27731 1 468 . 2 . 1 82 82 ALA H H 1 7.467 0.006 . 1 . . . . . 82 ALA H B 27731 1 469 . 2 . 1 82 82 ALA CA C 13 51.136 0.031 . 1 . . . . . 82 ALA CA B 27731 1 470 . 2 . 1 82 82 ALA N N 15 119.648 0.058 . 1 . . . . . 82 ALA N B 27731 1 471 . 2 . 1 83 83 ASN H H 1 8.61 0.006 . 1 . . . . . 83 ASN H B 27731 1 472 . 2 . 1 83 83 ASN CA C 13 53.671 0.031 . 1 . . . . . 83 ASN CA B 27731 1 473 . 2 . 1 83 83 ASN N N 15 119.853 0.058 . 1 . . . . . 83 ASN N B 27731 1 474 . 2 . 1 84 84 ILE H H 1 9.725 0.006 . 1 . . . . . 84 ILE H B 27731 1 475 . 2 . 1 84 84 ILE CA C 13 61.278 0.031 . 1 . . . . . 84 ILE CA B 27731 1 476 . 2 . 1 84 84 ILE N N 15 127.222 0.058 . 1 . . . . . 84 ILE N B 27731 1 477 . 2 . 1 85 85 ILE H H 1 9.328 0.006 . 1 . . . . . 85 ILE H B 27731 1 478 . 2 . 1 85 85 ILE CA C 13 58.238 0.031 . 1 . . . . . 85 ILE CA B 27731 1 479 . 2 . 1 85 85 ILE N N 15 125.805 0.058 . 1 . . . . . 85 ILE N B 27731 1 480 . 2 . 1 86 86 GLY H H 1 8.10 0.006 . 1 . . . . . 86 GLY H B 27731 1 481 . 2 . 1 86 86 GLY CA C 13 43.477 0.031 . 1 . . . . . 86 GLY CA B 27731 1 482 . 2 . 1 86 86 GLY N N 15 112.679 0.058 . 1 . . . . . 86 GLY N B 27731 1 483 . 2 . 1 87 87 ARG H H 1 9.196 0.006 . 1 . . . . . 87 ARG H B 27731 1 484 . 2 . 1 87 87 ARG CA C 13 61.291 0.031 . 1 . . . . . 87 ARG CA B 27731 1 485 . 2 . 1 87 87 ARG N N 15 116.815 0.058 . 1 . . . . . 87 ARG N B 27731 1 486 . 2 . 1 88 88 ASN H H 1 7.914 0.006 . 1 . . . . . 88 ASN H B 27731 1 487 . 2 . 1 88 88 ASN CA C 13 56.735 0.031 . 1 . . . . . 88 ASN CA B 27731 1 488 . 2 . 1 88 88 ASN N N 15 115.121 0.058 . 1 . . . . . 88 ASN N B 27731 1 489 . 2 . 1 89 89 LEU H H 1 6.972 0.006 . 1 . . . . . 89 LEU H B 27731 1 490 . 2 . 1 89 89 LEU CA C 13 55.168 0.031 . 1 . . . . . 89 LEU CA B 27731 1 491 . 2 . 1 89 89 LEU N N 15 115.96 0.058 . 1 . . . . . 89 LEU N B 27731 1 492 . 2 . 1 90 90 LEU H H 1 8.349 0.006 . 6 . . . . . 90 LEU H . 27731 1 493 . 2 . 1 90 90 LEU CA C 13 57.901 0.031 . 6 . . . . . 90 LEU CA . 27731 1 494 . 2 . 1 90 90 LEU N N 15 120.155 0.058 . 6 . . . . . 90 LEU N . 27731 1 495 . 2 . 1 91 91 THR H H 1 7.787 0.006 . 6 . . . . . 91 THR H . 27731 1 496 . 2 . 1 91 91 THR CA C 13 63.518 0.031 . 6 . . . . . 91 THR CA . 27731 1 497 . 2 . 1 91 91 THR N N 15 105.999 0.058 . 6 . . . . . 91 THR N . 27731 1 498 . 2 . 1 92 92 GLN CA C 13 57.835 0.031 . 6 . . . . . 92 GLN CA . 27731 1 499 . 2 . 1 93 93 ILE H H 1 6.955 0.006 . 6 . . . . . 93 ILE H . 27731 1 500 . 2 . 1 93 93 ILE CA C 13 60.386 0.031 . 6 . . . . . 93 ILE CA . 27731 1 501 . 2 . 1 93 93 ILE N N 15 108.744 0.058 . 6 . . . . . 93 ILE N . 27731 1 502 . 2 . 1 94 94 GLY CA C 13 45.988 0.031 . 6 . . . . . 94 GLY CA . 27731 1 503 . 2 . 1 95 95 ALA H H 1 7.43 0.006 . 6 . . . . . 95 ALA H . 27731 1 504 . 2 . 1 95 95 ALA CA C 13 51.475 0.031 . 6 . . . . . 95 ALA CA . 27731 1 505 . 2 . 1 95 95 ALA N N 15 120.274 0.058 . 6 . . . . . 95 ALA N . 27731 1 506 . 2 . 1 96 96 THR CA C 13 59.387 0.031 . 6 . . . . . 96 THR CA . 27731 1 507 . 2 . 1 97 97 LEU H H 1 8.503 0.006 . 6 . . . . . 97 LEU H . 27731 1 508 . 2 . 1 97 97 LEU CA C 13 53.206 0.031 . 6 . . . . . 97 LEU CA . 27731 1 509 . 2 . 1 97 97 LEU N N 15 121.562 0.058 . 6 . . . . . 97 LEU N . 27731 1 510 . 2 . 1 98 98 ASN CA C 13 52.736 0.031 . 6 . . . . . 98 ASN CA . 27731 1 511 . 2 . 1 99 99 PHE H H 1 7.99 0.006 . 6 . . . . . 99 PHE H . 27731 1 512 . 2 . 1 99 99 PHE CA C 13 58.996 0.031 . 6 . . . . . 99 PHE CA . 27731 1 513 . 2 . 1 99 99 PHE N N 15 121.892 0.058 . 6 . . . . . 99 PHE N . 27731 1 stop_ save_