data_27378 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27378 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments of WT HIV-1 Protease bound to Darunavir ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-01-22 _Entry.Accession_date 2018-01-22 _Entry.Last_release_date 2018-01-22 _Entry.Original_release_date 2018-01-22 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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 . . . . 27378 2 John Persons . D. . . 27378 3 Shahid Khan . N. . . 27378 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27378 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 167 27378 '15N chemical shifts' 164 27378 '1H chemical shifts' 164 27378 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 2 . . 2018-03-22 2018-01-22 update BMRB 'update entry citation' 27378 1 . . 2018-03-07 2018-01-22 original author 'original release' 27378 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27377 'HIV-1 Protease Homodimer [(Flap + mutant) bound to Darunavir]' 27378 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27378 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 29457713 _Citation.Full_citation . _Citation.Title ; Probing Structural Changes among Analogous Inhibitor-Bound Forms of HIV-1 Protease and a Drug-Resistant Mutant in Solution by Nuclear Magnetic Resonance ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 57 _Citation.Journal_issue 10 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 1652 _Citation.Page_last 1662 _Citation.Year 2018 _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 . N. . . 27378 1 2 John Persons . D. . . 27378 1 3 Janet Paulsen . L. . . 27378 1 4 Michel Guerrero . . . . 27378 1 5 Celia Schiffer . A. . . 27378 1 6 Nese Kurt-Yilmaz . . . . 27378 1 7 Rieko Ishima . . . . 27378 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Drug Design' 27378 1 HIV-1 27378 1 Inhibitor 27378 1 MD 27378 1 NMR 27378 1 Protease 27378 1 'Structural Biology' 27378 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27378 _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 22041 _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, subunit 1' 1 $HIV-1_Protease A . yes native no no . . . 27378 1 2 'HIV-1_Protease, subunit 2' 1 $HIV-1_Protease B . yes native no no . . . 27378 1 3 ligand 2 $entity_K13 C . no na no no . . . 27378 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 3o99 . . X-ray . . . 27378 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HIV-1_Protease _Entity.Sf_category entity _Entity.Sf_framecode HIV-1_Protease _Entity.Entry_ID 27378 _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 ; PQITLWKRPLVTIRIGGQLK EALLDTGADDTVIEEMNLPG KWKPKMIGGIGGFIKVRQYD QIPIEIAGHKAIGTVLVGPT PVNIIGRNLLTQIGATLNF ; _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 ; Q7K L33I C67A C95A L63P ; _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10739.70 _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 . 27378 1 2 . GLN . 27378 1 3 . ILE . 27378 1 4 . THR . 27378 1 5 . LEU . 27378 1 6 . TRP . 27378 1 7 . LYS . 27378 1 8 . ARG . 27378 1 9 . PRO . 27378 1 10 . LEU . 27378 1 11 . VAL . 27378 1 12 . THR . 27378 1 13 . ILE . 27378 1 14 . ARG . 27378 1 15 . ILE . 27378 1 16 . GLY . 27378 1 17 . GLY . 27378 1 18 . GLN . 27378 1 19 . LEU . 27378 1 20 . LYS . 27378 1 21 . GLU . 27378 1 22 . ALA . 27378 1 23 . LEU . 27378 1 24 . LEU . 27378 1 25 . ASP . 27378 1 26 . THR . 27378 1 27 . GLY . 27378 1 28 . ALA . 27378 1 29 . ASP . 27378 1 30 . ASP . 27378 1 31 . THR . 27378 1 32 . VAL . 27378 1 33 . ILE . 27378 1 34 . GLU . 27378 1 35 . GLU . 27378 1 36 . MET . 27378 1 37 . ASN . 27378 1 38 . LEU . 27378 1 39 . PRO . 27378 1 40 . GLY . 27378 1 41 . LYS . 27378 1 42 . TRP . 27378 1 43 . LYS . 27378 1 44 . PRO . 27378 1 45 . LYS . 27378 1 46 . MET . 27378 1 47 . ILE . 27378 1 48 . GLY . 27378 1 49 . GLY . 27378 1 50 . ILE . 27378 1 51 . GLY . 27378 1 52 . GLY . 27378 1 53 . PHE . 27378 1 54 . ILE . 27378 1 55 . LYS . 27378 1 56 . VAL . 27378 1 57 . ARG . 27378 1 58 . GLN . 27378 1 59 . TYR . 27378 1 60 . ASP . 27378 1 61 . GLN . 27378 1 62 . ILE . 27378 1 63 . PRO . 27378 1 64 . ILE . 27378 1 65 . GLU . 27378 1 66 . ILE . 27378 1 67 . ALA . 27378 1 68 . GLY . 27378 1 69 . HIS . 27378 1 70 . LYS . 27378 1 71 . ALA . 27378 1 72 . ILE . 27378 1 73 . GLY . 27378 1 74 . THR . 27378 1 75 . VAL . 27378 1 76 . LEU . 27378 1 77 . VAL . 27378 1 78 . GLY . 27378 1 79 . PRO . 27378 1 80 . THR . 27378 1 81 . PRO . 27378 1 82 . VAL . 27378 1 83 . ASN . 27378 1 84 . ILE . 27378 1 85 . ILE . 27378 1 86 . GLY . 27378 1 87 . ARG . 27378 1 88 . ASN . 27378 1 89 . LEU . 27378 1 90 . LEU . 27378 1 91 . THR . 27378 1 92 . GLN . 27378 1 93 . ILE . 27378 1 94 . GLY . 27378 1 95 . ALA . 27378 1 96 . THR . 27378 1 97 . LEU . 27378 1 98 . ASN . 27378 1 99 . PHE . 27378 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 27378 1 . GLN 2 2 27378 1 . ILE 3 3 27378 1 . THR 4 4 27378 1 . LEU 5 5 27378 1 . TRP 6 6 27378 1 . LYS 7 7 27378 1 . ARG 8 8 27378 1 . PRO 9 9 27378 1 . LEU 10 10 27378 1 . VAL 11 11 27378 1 . THR 12 12 27378 1 . ILE 13 13 27378 1 . ARG 14 14 27378 1 . ILE 15 15 27378 1 . GLY 16 16 27378 1 . GLY 17 17 27378 1 . GLN 18 18 27378 1 . LEU 19 19 27378 1 . LYS 20 20 27378 1 . GLU 21 21 27378 1 . ALA 22 22 27378 1 . LEU 23 23 27378 1 . LEU 24 24 27378 1 . ASP 25 25 27378 1 . THR 26 26 27378 1 . GLY 27 27 27378 1 . ALA 28 28 27378 1 . ASP 29 29 27378 1 . ASP 30 30 27378 1 . THR 31 31 27378 1 . VAL 32 32 27378 1 . ILE 33 33 27378 1 . GLU 34 34 27378 1 . GLU 35 35 27378 1 . MET 36 36 27378 1 . ASN 37 37 27378 1 . LEU 38 38 27378 1 . PRO 39 39 27378 1 . GLY 40 40 27378 1 . LYS 41 41 27378 1 . TRP 42 42 27378 1 . LYS 43 43 27378 1 . PRO 44 44 27378 1 . LYS 45 45 27378 1 . MET 46 46 27378 1 . ILE 47 47 27378 1 . GLY 48 48 27378 1 . GLY 49 49 27378 1 . ILE 50 50 27378 1 . GLY 51 51 27378 1 . GLY 52 52 27378 1 . PHE 53 53 27378 1 . ILE 54 54 27378 1 . LYS 55 55 27378 1 . VAL 56 56 27378 1 . ARG 57 57 27378 1 . GLN 58 58 27378 1 . TYR 59 59 27378 1 . ASP 60 60 27378 1 . GLN 61 61 27378 1 . ILE 62 62 27378 1 . PRO 63 63 27378 1 . ILE 64 64 27378 1 . GLU 65 65 27378 1 . ILE 66 66 27378 1 . ALA 67 67 27378 1 . GLY 68 68 27378 1 . HIS 69 69 27378 1 . LYS 70 70 27378 1 . ALA 71 71 27378 1 . ILE 72 72 27378 1 . GLY 73 73 27378 1 . THR 74 74 27378 1 . VAL 75 75 27378 1 . LEU 76 76 27378 1 . VAL 77 77 27378 1 . GLY 78 78 27378 1 . PRO 79 79 27378 1 . THR 80 80 27378 1 . PRO 81 81 27378 1 . VAL 82 82 27378 1 . ASN 83 83 27378 1 . ILE 84 84 27378 1 . ILE 85 85 27378 1 . GLY 86 86 27378 1 . ARG 87 87 27378 1 . ASN 88 88 27378 1 . LEU 89 89 27378 1 . LEU 90 90 27378 1 . THR 91 91 27378 1 . GLN 92 92 27378 1 . ILE 93 93 27378 1 . GLY 94 94 27378 1 . ALA 95 95 27378 1 . THR 96 96 27378 1 . LEU 97 97 27378 1 . ASN 98 98 27378 1 . PHE 99 99 27378 1 stop_ save_ save_entity_K13 _Entity.Sf_category entity _Entity.Sf_framecode entity_K13 _Entity.Entry_ID 27378 _Entity.ID 2 _Entity.BMRB_code K13 _Entity.Name ; (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{[(4-aminophenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]carbamate ; _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 . _Entity.Nonpolymer_comp_label . _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 561.690 _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][(2S)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]carbamate ; BMRB 27378 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][(2S)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]carbamate ; BMRB 27378 2 K13 'Three letter code' 27378 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 K13 $chem_comp_K13 27378 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 27378 _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 . . . . . . . . . . . . . 27378 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 27378 _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 . . . 27378 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_K13 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_K13 _Chem_comp.Entry_ID 27378 _Chem_comp.ID K13 _Chem_comp.Provenance PDB _Chem_comp.Name ; (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{[(4-aminophenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]carbamate ; _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code K13 _Chem_comp.PDB_code K13 _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 K13 _Chem_comp.Number_atoms_all 78 _Chem_comp.Number_atoms_nh 39 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C28H39N3O7S/c1-3-19(2)16-31(39(34,35)22-11-9-21(29)10-12-22)17-25(32)24(15-20-7-5-4-6-8-20)30-28(33)38-26-18-37-27-23(26)13-14-36-27/h4-12,19,23-27,32H,3,13-18,29H2,1-2H3,(H,30,33)/t19-,23-,24-,25+,26-,27+/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 . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C28 H39 N3 O7 S' _Chem_comp.Formula_weight 561.690 _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 3O99 _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 CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)c4ccc(cc4)N SMILES 'OpenEye OEToolkits' 1.7.0 27378 K13 CC[C@H](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 27378 K13 CC[C@H](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 27378 K13 CC[CH](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 27378 K13 ; InChI=1S/C28H39N3O7S/c1-3-19(2)16-31(39(34,35)22-11-9-21(29)10-12-22)17-25(32)24(15-20-7-5-4-6-8-20)30-28(33)38-26-18-37-27-23(26)13-14-36-27/h4-12,19,23-27,32H,3,13-18,29H2,1-2H3,(H,30,33)/t19-,23-,24-,25+,26-,27+/m0/s1 ; InChI InChI 1.03 27378 K13 NKLRQHQHYBFPSD-DRMLODCJSA-N InChIKey InChI 1.03 27378 K13 O=S(=O)(c1ccc(N)cc1)N(CC(C)CC)CC(O)C(NC(=O)OC2COC3OCCC23)Cc4ccccc4 SMILES ACDLabs 12.01 27378 K13 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][(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate ; 'SYSTEMATIC NAME' ACDLabs 12.01 27378 K13 ; [(3R,3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-[(2S)-2-methylbutyl]amino]-3-hydroxy-1-phenyl-butan-2-yl]carbamate ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 27378 K13 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 . . . . 14.290 . 34.956 . 18.117 . -1.742 5.946 0.466 1 . 27378 K13 C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 15.185 . 34.377 . 17.294 . -2.303 4.727 0.077 2 . 27378 K13 C3 C3 C3 C3 . C . . N 0 . . . 1 yes no . . . . 16.276 . 35.095 . 16.797 . -1.639 3.912 -0.831 3 . 27378 K13 C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 17.169 . 34.445 . 15.935 . -2.196 2.708 -1.212 4 . 27378 K13 C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 16.987 . 33.105 . 15.577 . -3.415 2.313 -0.692 5 . 27378 K13 C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 15.896 . 32.423 . 16.090 . -4.080 3.122 0.212 6 . 27378 K13 C7 C7 C7 C7 . C . . N 0 . . . 1 yes no . . . . 14.995 . 33.057 . 16.939 . -3.525 4.325 0.602 7 . 27378 K13 S8 S8 S8 S8 . S . . N 0 . . . 1 no no . . . . 18.016 . 32.317 . 14.606 . -4.123 0.776 -1.182 8 . 27378 K13 O9 O9 O9 O9 . O . . N 0 . . . 1 no no . . . . 17.356 . 31.241 . 13.941 . -5.523 0.890 -0.961 9 . 27378 K13 O10 O10 O10 O10 . O . . N 0 . . . 1 no no . . . . 18.597 . 33.213 . 13.653 . -3.559 0.459 -2.447 10 . 27378 K13 N11 N11 N11 N11 . N . . N 0 . . . 1 no no . . . . 19.277 . 31.720 . 15.430 . -3.576 -0.375 -0.125 11 . 27378 K13 C12 C12 C12 C12 . C . . N 0 . . . 1 no no . . . . 19.972 . 32.746 . 16.246 . -4.331 -0.666 1.097 12 . 27378 K13 C13 C13 C13 C13 . C . . S 0 . . . 1 no no . . . . 21.469 . 32.451 . 16.310 . -5.289 -1.830 0.840 13 . 27378 K13 C14 C14 C14 C14 . C . . N 0 . . . 1 no no . . . . 22.147 . 32.436 . 14.933 . -4.485 -3.100 0.557 14 . 27378 K13 C15 C15 C15 C15 . C . . N 0 . . . 1 no no . . . . 22.143 . 33.430 . 17.283 . -6.170 -2.047 2.072 15 . 27378 K13 C16 C16 C16 C16 . C . . N 0 . . . 1 no no . . . . 18.985 . 30.477 . 16.157 . -2.337 -1.103 -0.411 16 . 27378 K13 C17 C17 C17 C17 . C . . R 0 . . . 1 no no . . . . 19.910 . 29.386 . 15.607 . -1.164 -0.406 0.281 17 . 27378 K13 C18 C18 C18 C18 . C . . N 0 . . . 1 no no . . . . 22.151 . 34.852 . 16.780 . -7.211 -3.127 1.771 18 . 27378 K13 O18 O18 O18 O18 . O . . N 0 . . . 1 no no . . . . 19.866 . 28.259 . 16.493 . -1.331 -0.486 1.698 19 . 27378 K13 C19 C19 C19 C19 . C . . S 0 . . . 1 no no . . . . 19.570 . 28.953 . 14.174 . 0.144 -1.091 -0.119 20 . 27378 K13 N20 N20 N20 N20 . N . . N 0 . . . 1 no no . . . . 20.678 . 28.151 . 13.703 . 1.275 -0.352 0.447 21 . 27378 K13 C21 C21 C21 C21 . C . . N 0 . . . 1 no no . . . . 21.555 . 28.501 . 12.773 . 2.488 -0.425 -0.137 22 . 27378 K13 O22 O22 O22 O22 . O . . N 0 . . . 1 no no . . . . 21.597 . 29.546 . 12.162 . 2.643 -1.104 -1.133 23 . 27378 K13 O23 O23 O23 O23 . O . . N 0 . . . 1 no no . . . . 22.534 . 27.480 . 12.530 . 3.527 0.255 0.383 24 . 27378 K13 C24 C24 C24 C24 . C . . R 0 . . . 1 no no . . . . 23.388 . 27.535 . 11.406 . 4.803 0.130 -0.298 25 . 27378 K13 C25 C25 C25 C25 . C . . N 0 . . . 1 no no . . . . 24.690 . 26.911 . 11.874 . 4.961 1.241 -1.352 26 . 27378 K13 O26 O26 O26 O26 . O . . N 0 . . . 1 no no . . . . 24.515 . 25.503 . 11.657 . 6.057 2.070 -0.940 27 . 27378 K13 C27 C27 C27 C27 . C . . R 0 . . . 1 no no . . . . 23.551 . 25.283 . 10.626 . 6.934 1.272 -0.123 28 . 27378 K13 O28 O28 O28 O28 . O . . N 0 . . . 1 no no . . . . 22.499 . 24.435 . 11.071 . 7.556 2.120 0.852 29 . 27378 K13 C29 C29 C29 C29 . C . . N 0 . . . 1 no no . . . . 21.250 . 25.123 . 11.112 . 6.741 2.213 2.025 30 . 27378 K13 C30 C30 C30 C30 . C . . N 0 . . . 1 no no . . . . 21.429 . 26.330 . 10.206 . 5.494 1.333 1.799 31 . 27378 K13 C31 C31 C31 C31 . C . . S 0 . . . 1 no no . . . . 22.918 . 26.620 . 10.292 . 5.965 0.359 0.690 32 . 27378 K13 C32 C32 C32 C32 . C . . N 0 . . . 1 no no . . . . 18.267 . 28.153 . 14.040 . 0.153 -2.524 0.417 33 . 27378 K13 C33 C33 C33 C33 . C . . N 0 . . . 1 yes no . . . . 18.172 . 26.422 . 12.190 . 2.550 -3.200 0.661 34 . 27378 K13 C34 C34 C34 C34 . C . . N 0 . . . 1 yes no . . . . 17.998 . 26.069 . 10.863 . 3.680 -3.855 0.206 35 . 27378 K13 C35 C35 C35 C35 . C . . N 0 . . . 1 yes no . . . . 17.647 . 27.014 . 9.913 . 3.643 -4.547 -0.990 36 . 27378 K13 C36 C36 C36 C36 . C . . N 0 . . . 1 yes no . . . . 17.515 . 28.328 . 10.313 . 2.476 -4.585 -1.730 37 . 27378 K13 C37 C37 C37 C37 . C . . N 0 . . . 1 yes no . . . . 17.694 . 28.680 . 11.643 . 1.347 -3.931 -1.275 38 . 27378 K13 C38 C38 C38 C38 . C . . N 0 . . . 1 yes no . . . . 18.038 . 27.742 . 12.595 . 1.384 -3.238 -0.079 39 . 27378 K13 HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 13.586 . 34.291 . 18.366 . -0.887 6.224 0.101 40 . 27378 K13 HN1A HN1A HN1A HN1A . H . . N 0 . . . 0 no no . . . . 14.755 . 35.274 . 18.943 . -2.209 6.516 1.097 41 . 27378 K13 H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 16.428 . 36.129 . 17.071 . -0.687 4.221 -1.238 42 . 27378 K13 H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 18.014 . 34.989 . 15.539 . -1.680 2.074 -1.918 43 . 27378 K13 H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 15.743 . 31.387 . 15.828 . -5.031 2.810 0.617 44 . 27378 K13 H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . 14.143 . 32.514 . 17.322 . -4.042 4.954 1.311 45 . 27378 K13 H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . 19.818 . 33.735 . 15.790 . -3.639 -0.934 1.896 46 . 27378 K13 H12A H12A H12A H12A . H . . N 0 . . . 0 no no . . . . 19.558 . 32.738 . 17.265 . -4.900 0.216 1.391 47 . 27378 K13 H13 H13 H13 H13 . H . . N 0 . . . 1 no no . . . . 21.594 . 31.427 . 16.691 . -5.918 -1.599 -0.020 48 . 27378 K13 H14 H14 H14 H14 . H . . N 0 . . . 1 no no . . . . 23.219 . 32.219 . 15.054 . -5.161 -3.953 0.497 49 . 27378 K13 H14A H14A H14A H14A . H . . N 0 . . . 0 no no . . . . 21.684 . 31.661 . 14.305 . -3.953 -2.991 -0.387 50 . 27378 K13 H14B H14B H14B H14B . H . . N 0 . . . 0 no no . . . . 22.024 . 33.418 . 14.453 . -3.767 -3.263 1.362 51 . 27378 K13 H15 H15 H15 H15 . H . . N 0 . . . 1 no no . . . . 21.593 . 33.404 . 18.235 . -5.550 -2.365 2.910 52 . 27378 K13 H15A H15A H15A H15A . H . . N 0 . . . 0 no no . . . . 23.185 . 33.109 . 17.428 . -6.676 -1.116 2.326 53 . 27378 K13 H16 H16 H16 H16 . H . . N 0 . . . 1 no no . . . . 19.166 . 30.618 . 17.233 . -2.422 -2.125 -0.040 54 . 27378 K13 H16A H16A H16A H16A . H . . N 0 . . . 0 no no . . . . 17.934 . 30.191 . 16.007 . -2.167 -1.120 -1.487 55 . 27378 K13 H17 H17 H17 H17 . H . . N 0 . . . 1 no no . . . . 20.925 . 29.808 . 15.556 . -1.134 0.641 -0.023 56 . 27378 K13 H18 H18 H18 H18 . H . . N 0 . . . 1 no no . . . . 22.645 . 35.500 . 17.519 . -7.831 -2.810 0.932 57 . 27378 K13 H18A H18A H18A H18A . H . . N 0 . . . 0 no no . . . . 22.697 . 34.900 . 15.826 . -6.706 -4.059 1.516 58 . 27378 K13 H18B H18B H18B H18B . H . . N 0 . . . 0 no no . . . . 21.116 . 35.193 . 16.628 . -7.839 -3.282 2.648 59 . 27378 K13 HO18 HO18 HO18 HO18 . H . . N 0 . . . 0 no no . . . . 20.436 . 27.574 . 16.163 . -1.367 -1.390 2.039 60 . 27378 K13 H19 H19 H19 H19 . H . . N 0 . . . 1 no no . . . . 19.411 . 29.863 . 13.577 . 0.228 -1.109 -1.205 61 . 27378 K13 HN20 HN20 HN20 HN20 . H . . N 0 . . . 0 no no . . . . 20.793 . 27.248 . 14.118 . 1.151 0.191 1.242 62 . 27378 K13 H24 H24 H24 H24 . H . . N 0 . . . 1 no no . . . . 23.444 . 28.572 . 11.043 . 4.889 -0.851 -0.766 63 . 27378 K13 H25 H25 H25 H25 . H . . N 0 . . . 1 no no . . . . 25.544 . 27.298 . 11.299 . 5.174 0.801 -2.326 64 . 27378 K13 H25A H25A H25A H25A . H . . N 0 . . . 0 no no . . . . 24.875 . 27.129 . 12.936 . 4.047 1.834 -1.403 65 . 27378 K13 H27 H27 H27 H27 . H . . N 0 . . . 1 no no . . . . 24.059 . 24.820 . 9.768 . 7.660 0.711 -0.712 66 . 27378 K13 H29 H29 H29 H29 . H . . N 0 . . . 1 no no . . . . 20.435 . 24.479 . 10.751 . 7.296 1.853 2.890 67 . 27378 K13 H29A H29A H29A H29A . H . . N 0 . . . 0 no no . . . . 21.007 . 25.435 . 12.138 . 6.438 3.249 2.183 68 . 27378 K13 H30 H30 H30 H30 . H . . N 0 . . . 1 no no . . . . 21.120 . 26.109 . 9.174 . 5.235 0.789 2.707 69 . 27378 K13 H30A H30A H30A H30A . H . . N 0 . . . 0 no no . . . . 20.831 . 27.186 . 10.551 . 4.653 1.934 1.454 70 . 27378 K13 H31 H31 H31 H31 . H . . N 0 . . . 1 no no . . . . 23.184 . 27.114 . 9.346 . 6.420 -0.562 1.057 71 . 27378 K13 H32 H32 H32 H32 . H . . N 0 . . . 1 no no . . . . 18.333 . 27.250 . 14.665 . 0.158 -2.505 1.507 72 . 27378 K13 H32A H32A H32A H32A . H . . N 0 . . . 0 no no . . . . 17.425 . 28.777 . 14.374 . -0.737 -3.048 0.067 73 . 27378 K13 H33 H33 H33 H33 . H . . N 0 . . . 1 no no . . . . 18.415 . 25.662 . 12.918 . 2.578 -2.663 1.598 74 . 27378 K13 H34 H34 H34 H34 . H . . N 0 . . . 1 no no . . . . 18.138 . 25.041 . 10.564 . 4.591 -3.825 0.785 75 . 27378 K13 H35 H35 H35 H35 . H . . N 0 . . . 1 no no . . . . 17.481 . 26.729 . 8.885 . 4.525 -5.058 -1.346 76 . 27378 K13 H36 H36 H36 H36 . H . . N 0 . . . 1 no no . . . . 17.271 . 29.088 . 9.586 . 2.447 -5.126 -2.665 77 . 27378 K13 H37 H37 H37 H37 . H . . N 0 . . . 1 no no . . . . 17.561 . 29.710 . 11.940 . 0.435 -3.960 -1.854 78 . 27378 K13 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 . 27378 K13 2 . DOUB C2 C3 yes N 2 . 27378 K13 3 . SING C2 C7 yes N 3 . 27378 K13 4 . SING C3 C4 yes N 4 . 27378 K13 5 . DOUB C4 C5 yes N 5 . 27378 K13 6 . SING C5 C6 yes N 6 . 27378 K13 7 . SING C5 S8 no N 7 . 27378 K13 8 . DOUB C6 C7 yes N 8 . 27378 K13 9 . DOUB S8 O9 no N 9 . 27378 K13 10 . DOUB S8 O10 no N 10 . 27378 K13 11 . SING S8 N11 no N 11 . 27378 K13 12 . SING N11 C12 no N 12 . 27378 K13 13 . SING N11 C16 no N 13 . 27378 K13 14 . SING C12 C13 no N 14 . 27378 K13 15 . SING C13 C14 no N 15 . 27378 K13 16 . SING C13 C15 no N 16 . 27378 K13 17 . SING C15 C18 no N 17 . 27378 K13 18 . SING C16 C17 no N 18 . 27378 K13 19 . SING C17 O18 no N 19 . 27378 K13 20 . SING C17 C19 no N 20 . 27378 K13 21 . SING C19 N20 no N 21 . 27378 K13 22 . SING C19 C32 no N 22 . 27378 K13 23 . SING N20 C21 no N 23 . 27378 K13 24 . DOUB C21 O22 no N 24 . 27378 K13 25 . SING C21 O23 no N 25 . 27378 K13 26 . SING O23 C24 no N 26 . 27378 K13 27 . SING C24 C25 no N 27 . 27378 K13 28 . SING C24 C31 no N 28 . 27378 K13 29 . SING C25 O26 no N 29 . 27378 K13 30 . SING O26 C27 no N 30 . 27378 K13 31 . SING C27 O28 no N 31 . 27378 K13 32 . SING C27 C31 no N 32 . 27378 K13 33 . SING O28 C29 no N 33 . 27378 K13 34 . SING C29 C30 no N 34 . 27378 K13 35 . SING C30 C31 no N 35 . 27378 K13 36 . SING C32 C38 no N 36 . 27378 K13 37 . DOUB C33 C34 yes N 37 . 27378 K13 38 . SING C33 C38 yes N 38 . 27378 K13 39 . SING C34 C35 yes N 39 . 27378 K13 40 . DOUB C35 C36 yes N 40 . 27378 K13 41 . SING C36 C37 yes N 41 . 27378 K13 42 . DOUB C37 C38 yes N 42 . 27378 K13 43 . SING N1 HN1 no N 43 . 27378 K13 44 . SING N1 HN1A no N 44 . 27378 K13 45 . SING C3 H3 no N 45 . 27378 K13 46 . SING C4 H4 no N 46 . 27378 K13 47 . SING C6 H6 no N 47 . 27378 K13 48 . SING C7 H7 no N 48 . 27378 K13 49 . SING C12 H12 no N 49 . 27378 K13 50 . SING C12 H12A no N 50 . 27378 K13 51 . SING C13 H13 no N 51 . 27378 K13 52 . SING C14 H14 no N 52 . 27378 K13 53 . SING C14 H14A no N 53 . 27378 K13 54 . SING C14 H14B no N 54 . 27378 K13 55 . SING C15 H15 no N 55 . 27378 K13 56 . SING C15 H15A no N 56 . 27378 K13 57 . SING C16 H16 no N 57 . 27378 K13 58 . SING C16 H16A no N 58 . 27378 K13 59 . SING C17 H17 no N 59 . 27378 K13 60 . SING C18 H18 no N 60 . 27378 K13 61 . SING C18 H18A no N 61 . 27378 K13 62 . SING C18 H18B no N 62 . 27378 K13 63 . SING O18 HO18 no N 63 . 27378 K13 64 . SING C19 H19 no N 64 . 27378 K13 65 . SING N20 HN20 no N 65 . 27378 K13 66 . SING C24 H24 no N 66 . 27378 K13 67 . SING C25 H25 no N 67 . 27378 K13 68 . SING C25 H25A no N 68 . 27378 K13 69 . SING C27 H27 no N 69 . 27378 K13 70 . SING C29 H29 no N 70 . 27378 K13 71 . SING C29 H29A no N 71 . 27378 K13 72 . SING C30 H30 no N 72 . 27378 K13 73 . SING C30 H30A no N 73 . 27378 K13 74 . SING C31 H31 no N 74 . 27378 K13 75 . SING C32 H32 no N 75 . 27378 K13 76 . SING C32 H32A no N 76 . 27378 K13 77 . SING C33 H33 no N 77 . 27378 K13 78 . SING C34 H34 no N 78 . 27378 K13 79 . SING C35 H35 no N 79 . 27378 K13 80 . SING C36 H36 no N 80 . 27378 K13 81 . SING C37 H37 no N 81 . 27378 K13 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27378 _Sample.ID 1 _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 . . . . 27378 1 2 Darunavir 'natural abundance' . . 2 $entity_K13 . . 2:1 . . ratio . . . . 27378 1 3 'phosphate buffer' 'natural abundance' . . . . . . 20 . . mM . . . . 27378 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 27378 _Sample_condition_list.ID 1 _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 27378 1 pressure 1 . atm 27378 1 temperature 293 . K 27378 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27378 _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' . . 27378 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27378 1 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 27378 _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' . . 27378 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27378 2 stop_ save_ save_TopSpin _Software.Sf_category software _Software.Sf_framecode TopSpin _Software.Entry_ID 27378 _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' . . 27378 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27378 3 stop_ save_ save_Analysis _Software.Sf_category software _Software.Sf_framecode Analysis _Software.Entry_ID 27378 _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 . . 27378 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27378 4 'data analysis' 27378 4 'peak picking' 27378 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 27378 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _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 27378 _NMR_spectrometer_list.ID 1 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 '5 mm triple resonance, Z-axis gradient cryoprobe' . . 27378 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 27378 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27378 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27378 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 27378 _Chem_shift_reference.ID 1 _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 . . . . . 27378 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27378 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27378 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 27378 _Assigned_chem_shift_list.ID 1 _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 0.001 _Assigned_chem_shift_list.Chem_shift_13C_err 0.011 _Assigned_chem_shift_list.Chem_shift_15N_err 0.01 _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 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' . . . 27378 1 2 '3D HNCA' . . . 27378 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 . . 27378 1 2 $NMRDraw . . 27378 1 3 $TopSpin . . 27378 1 4 $Analysis . . 27378 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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 62.023 0.011 . 6 . . . . . 1 Pro CA . 27378 1 2 . 1 1 2 2 GLN H H 1 8.537 0.001 . 6 . . . . . 2 Gln H . 27378 1 3 . 1 1 2 2 GLN CA C 13 55.549 0.011 . 6 . . . . . 2 Gln CA . 27378 1 4 . 1 1 2 2 GLN N N 15 120.354 0.01 . 6 . . . . . 2 Gln N . 27378 1 5 . 1 1 3 3 ILE H H 1 9.408 0.001 . 6 . . . . . 3 Ile H . 27378 1 6 . 1 1 3 3 ILE CA C 13 60.618 0.011 . 6 . . . . . 3 Ile CA . 27378 1 7 . 1 1 3 3 ILE N N 15 128.235 0.01 . 6 . . . . . 3 Ile N . 27378 1 8 . 1 1 4 4 THR H H 1 8.337 0.001 . 6 . . . . . 4 Thr H . 27378 1 9 . 1 1 4 4 THR CA C 13 60.778 0.011 . 6 . . . . . 4 Thr CA . 27378 1 10 . 1 1 4 4 THR N N 15 115.752 0.01 . 6 . . . . . 4 Thr N . 27378 1 11 . 1 1 5 5 LEU H H 1 9.15 0.001 . 6 . . . . . 5 Leu H . 27378 1 12 . 1 1 5 5 LEU CA C 13 54.094 0.011 . 6 . . . . . 5 Leu CA . 27378 1 13 . 1 1 5 5 LEU N N 15 116.833 0.01 . 6 . . . . . 5 Leu N . 27378 1 14 . 1 1 6 6 TRP H H 1 7.329 0.001 . 6 . . . . . 6 Trp H . 27378 1 15 . 1 1 6 6 TRP CA C 13 58.977 0.011 . 6 . . . . . 6 Trp CA . 27378 1 16 . 1 1 6 6 TRP N N 15 120.865 0.01 . 6 . . . . . 6 Trp N . 27378 1 17 . 1 1 7 7 LYS H H 1 7.458 0.001 . 6 . . . . . 7 Lys H . 27378 1 18 . 1 1 7 7 LYS CA C 13 53.494 0.011 . 6 . . . . . 7 Lys CA . 27378 1 19 . 1 1 7 7 LYS N N 15 115.14 0.01 . 6 . . . . . 7 Lys N . 27378 1 20 . 1 1 8 8 ARG H H 1 8.834 0.001 . 6 . . . . . 8 Arg H . 27378 1 21 . 1 1 8 8 ARG CA C 13 56.112 0.011 . 6 . . . . . 8 Arg CA . 27378 1 22 . 1 1 8 8 ARG N N 15 120.51 0.01 . 6 . . . . . 8 Arg N . 27378 1 23 . 1 1 9 9 PRO CA C 13 61.706 0.011 . 6 . . . . . 9 Pro CA . 27378 1 24 . 1 1 10 10 LEU H H 1 7.612 0.001 . 6 . . . . . 10 Leu H . 27378 1 25 . 1 1 10 10 LEU CA C 13 53.635 0.011 . 6 . . . . . 10 Leu CA . 27378 1 26 . 1 1 10 10 LEU N N 15 126.975 0.01 . 6 . . . . . 10 Leu N . 27378 1 27 . 1 1 11 11 VAL H H 1 9.169 0.001 . 6 . . . . . 11 Val H . 27378 1 28 . 1 1 11 11 VAL CA C 13 58.663 0.011 . 6 . . . . . 11 Val CA . 27378 1 29 . 1 1 11 11 VAL N N 15 120.076 0.01 . 6 . . . . . 11 Val N . 27378 1 30 . 1 1 12 12 THR H H 1 8.522 0.001 . 6 . . . . . 12 Thr H . 27378 1 31 . 1 1 12 12 THR CA C 13 62.765 0.011 . 6 . . . . . 12 Thr CA . 27378 1 32 . 1 1 12 12 THR N N 15 116.18 0.01 . 6 . . . . . 12 Thr N . 27378 1 33 . 1 1 13 13 ILE H H 1 9.305 0.001 . 6 . . . . . 13 Ile H . 27378 1 34 . 1 1 13 13 ILE CA C 13 57.994 0.011 . 6 . . . . . 13 Ile CA . 27378 1 35 . 1 1 13 13 ILE N N 15 121.05 0.01 . 6 . . . . . 13 Ile N . 27378 1 36 . 1 1 14 14 ARG H H 1 8.59 0.001 . 6 . . . . . 14 Arg H . 27378 1 37 . 1 1 14 14 ARG CA C 13 54.656 0.011 . 6 . . . . . 14 Arg CA . 27378 1 38 . 1 1 14 14 ARG N N 15 120.572 0.01 . 6 . . . . . 14 Arg N . 27378 1 39 . 1 1 15 15 ILE H H 1 8.908 0.001 . 6 . . . . . 15 Ile H . 27378 1 40 . 1 1 15 15 ILE CA C 13 59.101 0.011 . 6 . . . . . 15 Ile CA . 27378 1 41 . 1 1 15 15 ILE N N 15 124.82 0.01 . 6 . . . . . 15 Ile N . 27378 1 42 . 1 1 16 16 GLY H H 1 9.729 0.001 . 6 . . . . . 16 Gly H . 27378 1 43 . 1 1 16 16 GLY CA C 13 46.909 0.011 . 6 . . . . . 16 Gly CA . 27378 1 44 . 1 1 16 16 GLY N N 15 118.144 0.01 . 6 . . . . . 16 Gly N . 27378 1 45 . 1 1 17 17 GLY H H 1 8.765 0.001 . 6 . . . . . 17 Gly H . 27378 1 46 . 1 1 17 17 GLY CA C 13 45.036 0.011 . 6 . . . . . 17 Gly CA . 27378 1 47 . 1 1 17 17 GLY N N 15 105.52 0.01 . 6 . . . . . 17 Gly N . 27378 1 48 . 1 1 18 18 GLN H H 1 8.003 0.001 . 6 . . . . . 18 Gln H . 27378 1 49 . 1 1 18 18 GLN CA C 13 54.246 0.011 . 6 . . . . . 18 Gln CA . 27378 1 50 . 1 1 18 18 GLN N N 15 119.947 0.01 . 6 . . . . . 18 Gln N . 27378 1 51 . 1 1 19 19 LEU H H 1 8.461 0.001 . 6 . . . . . 19 Leu H . 27378 1 52 . 1 1 19 19 LEU CA C 13 54.151 0.011 . 6 . . . . . 19 Leu CA . 27378 1 53 . 1 1 19 19 LEU N N 15 123.376 0.01 . 6 . . . . . 19 Leu N . 27378 1 54 . 1 1 20 20 LYS H H 1 8.982 0.001 . 6 . . . . . 20 Lys H . 27378 1 55 . 1 1 20 20 LYS CA C 13 54.117 0.011 . 6 . . . . . 20 Lys CA . 27378 1 56 . 1 1 20 20 LYS N N 15 123.227 0.01 . 6 . . . . . 20 Lys N . 27378 1 57 . 1 1 21 21 GLU H H 1 8.654 0.001 . 6 . . . . . 21 Glu H . 27378 1 58 . 1 1 21 21 GLU CA C 13 55.093 0.011 . 6 . . . . . 21 Glu CA . 27378 1 59 . 1 1 21 21 GLU N N 15 120.64 0.01 . 6 . . . . . 21 Glu N . 27378 1 60 . 1 1 22 22 ALA H H 1 9.31 0.001 . 1 . . . . . 22 Ala H A 27378 1 61 . 1 1 22 22 ALA CA C 13 50.705 0.011 . 1 . . . . . 22 Ala CA A 27378 1 62 . 1 1 22 22 ALA N N 15 125.548 0.01 . 1 . . . . . 22 Ala N A 27378 1 63 . 1 1 23 23 LEU H H 1 8.776 0.001 . 1 . . . . . 23 Leu H A 27378 1 64 . 1 1 23 23 LEU CA C 13 53.259 0.011 . 1 . . . . . 23 Leu CA A 27378 1 65 . 1 1 23 23 LEU N N 15 121.888 0.01 . 1 . . . . . 23 Leu N A 27378 1 66 . 1 1 24 24 LEU H H 1 8.411 0.001 . 1 . . . . . 24 Leu H A 27378 1 67 . 1 1 24 24 LEU CA C 13 55.542 0.011 . 1 . . . . . 24 Leu CA A 27378 1 68 . 1 1 24 24 LEU N N 15 125.341 0.01 . 1 . . . . . 24 Leu N A 27378 1 69 . 1 1 25 25 ASP H H 1 8.698 0.001 . 1 . . . . . 25 Asp H A 27378 1 70 . 1 1 25 25 ASP CA C 13 52.264 0.011 . 1 . . . . . 25 Asp CA A 27378 1 71 . 1 1 25 25 ASP N N 15 128.875 0.01 . 1 . . . . . 25 Asp N A 27378 1 72 . 1 1 26 26 THR H H 1 8.215 0.001 . 1 . . . . . 26 Thr H A 27378 1 73 . 1 1 26 26 THR CA C 13 65.528 0.011 . 1 . . . . . 26 Thr CA A 27378 1 74 . 1 1 26 26 THR N N 15 111.071 0.01 . 1 . . . . . 26 Thr N A 27378 1 75 . 1 1 27 27 GLY H H 1 7.821 0.001 . 1 . . . . . 27 Gly H A 27378 1 76 . 1 1 27 27 GLY CA C 13 45.34 0.011 . 1 . . . . . 27 Gly CA A 27378 1 77 . 1 1 27 27 GLY N N 15 108.859 0.01 . 1 . . . . . 27 Gly N A 27378 1 78 . 1 1 28 28 ALA H H 1 7.581 0.001 . 1 . . . . . 28 Ala H A 27378 1 79 . 1 1 28 28 ALA CA C 13 50.014 0.011 . 1 . . . . . 28 Ala CA A 27378 1 80 . 1 1 28 28 ALA N N 15 126.505 0.01 . 1 . . . . . 28 Ala N A 27378 1 81 . 1 1 29 29 ASP H H 1 8.688 0.001 . 1 . . . . . 29 Asp H A 27378 1 82 . 1 1 29 29 ASP CA C 13 57.693 0.011 . 1 . . . . . 29 Asp CA A 27378 1 83 . 1 1 29 29 ASP N N 15 125.937 0.01 . 1 . . . . . 29 Asp N A 27378 1 84 . 1 1 30 30 ASP H H 1 7.602 0.001 . 1 . . . . . 30 Asp H A 27378 1 85 . 1 1 30 30 ASP CA C 13 52.877 0.011 . 1 . . . . . 30 Asp CA A 27378 1 86 . 1 1 30 30 ASP N N 15 115.638 0.01 . 1 . . . . . 30 Asp N A 27378 1 87 . 1 1 31 31 THR H H 1 8.253 0.001 . 1 . . . . . 31 Thr H A 27378 1 88 . 1 1 31 31 THR CA C 13 63.088 0.011 . 1 . . . . . 31 Thr CA A 27378 1 89 . 1 1 31 31 THR N N 15 117.133 0.01 . 1 . . . . . 31 Thr N A 27378 1 90 . 1 1 32 32 VAL H H 1 8.318 0.001 . 1 . . . . . 32 Val H A 27378 1 91 . 1 1 32 32 VAL CA C 13 59.989 0.011 . 1 . . . . . 32 Val CA A 27378 1 92 . 1 1 32 32 VAL N N 15 128.12 0.01 . 1 . . . . . 32 Val N A 27378 1 93 . 1 1 33 33 ILE H H 1 9.245 0.001 . 1 . . . . . 33 Ile H A 27378 1 94 . 1 1 33 33 ILE CA C 13 57.138 0.011 . 1 . . . . . 33 Ile CA A 27378 1 95 . 1 1 33 33 ILE N N 15 125.942 0.01 . 1 . . . . . 33 Ile N A 27378 1 96 . 1 1 34 34 GLU H H 1 8.064 0.001 . 1 . . . . . 34 Glu H A 27378 1 97 . 1 1 34 34 GLU CA C 13 55.223 0.011 . 1 . . . . . 34 Glu CA A 27378 1 98 . 1 1 34 34 GLU N N 15 120.019 0.01 . 1 . . . . . 34 Glu N A 27378 1 99 . 1 1 35 35 GLU H H 1 7.54 0.001 . 1 . . . . . 35 Glu H A 27378 1 100 . 1 1 35 35 GLU CA C 13 58.163 0.011 . 1 . . . . . 35 Glu CA A 27378 1 101 . 1 1 35 35 GLU N N 15 115.073 0.01 . 1 . . . . . 35 Glu N A 27378 1 102 . 1 1 36 36 MET H H 1 6.979 0.001 . 1 . . . . . 36 Met H A 27378 1 103 . 1 1 36 36 MET CA C 13 54.708 0.011 . 1 . . . . . 36 Met CA A 27378 1 104 . 1 1 36 36 MET N N 15 120.515 0.01 . 1 . . . . . 36 Met N A 27378 1 105 . 1 1 37 37 ASN H H 1 8.631 0.001 . 6 . . . . . 37 Asn H . 27378 1 106 . 1 1 37 37 ASN CA C 13 52.602 0.011 . 6 . . . . . 37 Asn CA . 27378 1 107 . 1 1 37 37 ASN N N 15 118.687 0.01 . 6 . . . . . 37 Asn N . 27378 1 108 . 1 1 38 38 LEU H H 1 7.261 0.001 . 6 . . . . . 38 Leu H . 27378 1 109 . 1 1 38 38 LEU CA C 13 51.844 0.011 . 6 . . . . . 38 Leu CA . 27378 1 110 . 1 1 38 38 LEU N N 15 124.555 0.01 . 6 . . . . . 38 Leu N . 27378 1 111 . 1 1 39 39 PRO CA C 13 62.677 0.011 . 6 . . . . . 39 Pro CA . 27378 1 112 . 1 1 40 40 GLY H H 1 8.381 0.001 . 6 . . . . . 40 Gly H . 27378 1 113 . 1 1 40 40 GLY CA C 13 44.301 0.011 . 6 . . . . . 40 Gly CA . 27378 1 114 . 1 1 40 40 GLY N N 15 106.078 0.01 . 6 . . . . . 40 Gly N . 27378 1 115 . 1 1 41 41 LYS H H 1 8.399 0.001 . 6 . . . . . 41 Lys H . 27378 1 116 . 1 1 41 41 LYS CA C 13 56.236 0.011 . 6 . . . . . 41 Lys CA . 27378 1 117 . 1 1 41 41 LYS N N 15 119.167 0.01 . 6 . . . . . 41 Lys N . 27378 1 118 . 1 1 42 42 TRP H H 1 7.406 0.001 . 6 . . . . . 42 Trp H . 27378 1 119 . 1 1 42 42 TRP CA C 13 53.898 0.011 . 6 . . . . . 42 Trp CA . 27378 1 120 . 1 1 42 42 TRP N N 15 118.258 0.01 . 6 . . . . . 42 Trp N . 27378 1 121 . 1 1 43 43 LYS H H 1 8.353 0.001 . 6 . . . . . 43 Lys H . 27378 1 122 . 1 1 43 43 LYS CA C 13 52.884 0.011 . 6 . . . . . 43 Lys CA . 27378 1 123 . 1 1 43 43 LYS N N 15 117.96 0.01 . 6 . . . . . 43 Lys N . 27378 1 124 . 1 1 44 44 PRO CA C 13 62.935 0.011 . 6 . . . . . 44 Pro CA . 27378 1 125 . 1 1 45 45 LYS H H 1 8.546 0.001 . 1 . . . . . 45 Lys H A 27378 1 126 . 1 1 45 45 LYS CA C 13 55.51 0.011 . 1 . . . . . 45 Lys CA A 27378 1 127 . 1 1 45 45 LYS N N 15 121.692 0.01 . 1 . . . . . 45 Lys N A 27378 1 128 . 1 1 46 46 MET H H 1 8.504 0.001 . 1 . . . . . 46 Met H A 27378 1 129 . 1 1 46 46 MET CA C 13 53.741 0.011 . 1 . . . . . 46 Met CA A 27378 1 130 . 1 1 46 46 MET N N 15 121.599 0.01 . 1 . . . . . 46 Met N A 27378 1 131 . 1 1 47 47 ILE H H 1 8.871 0.001 . 1 . . . . . 47 Ile H A 27378 1 132 . 1 1 47 47 ILE CA C 13 59.048 0.011 . 1 . . . . . 47 Ile CA A 27378 1 133 . 1 1 47 47 ILE N N 15 118.026 0.01 . 1 . . . . . 47 Ile N A 27378 1 134 . 1 1 48 48 GLY H H 1 8.294 0.001 . 1 . . . . . 48 Gly H A 27378 1 135 . 1 1 48 48 GLY CA C 13 44.088 0.011 . 1 . . . . . 48 Gly CA A 27378 1 136 . 1 1 48 48 GLY N N 15 111.656 0.01 . 1 . . . . . 48 Gly N A 27378 1 137 . 1 1 49 49 GLY H H 1 7.501 0.001 . 1 . . . . . 49 Gly H A 27378 1 138 . 1 1 49 49 GLY CA C 13 43.606 0.011 . 1 . . . . . 49 Gly CA A 27378 1 139 . 1 1 49 49 GLY N N 15 109.001 0.01 . 1 . . . . . 49 Gly N A 27378 1 140 . 1 1 50 50 ILE H H 1 8.795 0.001 . 1 . . . . . 50 Ile H A 27378 1 141 . 1 1 50 50 ILE CA C 13 64.074 0.011 . 1 . . . . . 50 Ile CA A 27378 1 142 . 1 1 50 50 ILE N N 15 123.232 0.01 . 1 . . . . . 50 Ile N A 27378 1 143 . 1 1 51 51 GLY H H 1 7.782 0.001 . 1 . . . . . 51 Gly H A 27378 1 144 . 1 1 51 51 GLY N N 15 103.351 0.01 . 1 . . . . . 51 Gly N A 27378 1 145 . 1 1 52 52 GLY H H 1 6.904 0.001 . 1 . . . . . 52 Gly H A 27378 1 146 . 1 1 52 52 GLY CA C 13 44.15 0.011 . 1 . . . . . 52 Gly CA A 27378 1 147 . 1 1 52 52 GLY N N 15 105.902 0.01 . 1 . . . . . 52 Gly N A 27378 1 148 . 1 1 53 53 PHE H H 1 8.24 0.001 . 1 . . . . . 53 Phe H A 27378 1 149 . 1 1 53 53 PHE CA C 13 56.435 0.011 . 1 . . . . . 53 Phe CA A 27378 1 150 . 1 1 53 53 PHE N N 15 118.675 0.01 . 1 . . . . . 53 Phe N A 27378 1 151 . 1 1 54 54 ILE H H 1 8.998 0.001 . 1 . . . . . 54 Ile H A 27378 1 152 . 1 1 54 54 ILE CA C 13 59.654 0.011 . 1 . . . . . 54 Ile CA A 27378 1 153 . 1 1 54 54 ILE N N 15 112.997 0.01 . 1 . . . . . 54 Ile N A 27378 1 154 . 1 1 55 55 LYS H H 1 8.538 0.001 . 1 . . . . . 55 Lys H A 27378 1 155 . 1 1 55 55 LYS CA C 13 56.152 0.011 . 1 . . . . . 55 Lys CA A 27378 1 156 . 1 1 55 55 LYS N N 15 123.875 0.01 . 1 . . . . . 55 Lys N A 27378 1 157 . 1 1 56 56 VAL H H 1 8.966 0.001 . 1 . . . . . 56 Val H A 27378 1 158 . 1 1 56 56 VAL CA C 13 58.024 0.011 . 1 . . . . . 56 Val CA A 27378 1 159 . 1 1 56 56 VAL N N 15 115.537 0.01 . 1 . . . . . 56 Val N A 27378 1 160 . 1 1 57 57 ARG H H 1 8.845 0.001 . 1 . . . . . 57 Arg H A 27378 1 161 . 1 1 57 57 ARG CA C 13 55.559 0.011 . 1 . . . . . 57 Arg CA A 27378 1 162 . 1 1 57 57 ARG N N 15 118.936 0.01 . 1 . . . . . 57 Arg N A 27378 1 163 . 1 1 58 58 GLN H H 1 9.666 0.001 . 1 . . . . . 58 Gln H A 27378 1 164 . 1 1 58 58 GLN CA C 13 55.785 0.011 . 1 . . . . . 58 Gln CA A 27378 1 165 . 1 1 58 58 GLN N N 15 123.853 0.01 . 1 . . . . . 58 Gln N A 27378 1 166 . 1 1 59 59 TYR H H 1 9.159 0.001 . 1 . . . . . 59 Tyr H A 27378 1 167 . 1 1 59 59 TYR CA C 13 57.314 0.011 . 1 . . . . . 59 Tyr CA A 27378 1 168 . 1 1 59 59 TYR N N 15 129.164 0.01 . 1 . . . . . 59 Tyr N A 27378 1 169 . 1 1 60 60 ASP H H 1 8.919 0.001 . 1 . . . . . 60 Asp H A 27378 1 170 . 1 1 60 60 ASP CA C 13 53.77 0.011 . 1 . . . . . 60 Asp CA A 27378 1 171 . 1 1 60 60 ASP N N 15 121.091 0.01 . 1 . . . . . 60 Asp N A 27378 1 172 . 1 1 61 61 GLN H H 1 8.986 0.001 . 1 . . . . . 61 Gln H A 27378 1 173 . 1 1 61 61 GLN CA C 13 56.289 0.011 . 1 . . . . . 61 Gln CA A 27378 1 174 . 1 1 61 61 GLN N N 15 114.245 0.01 . 1 . . . . . 61 Gln N A 27378 1 175 . 1 1 62 62 ILE H H 1 8.767 0.001 . 1 . . . . . 62 Ile H A 27378 1 176 . 1 1 62 62 ILE CA C 13 55.239 0.011 . 1 . . . . . 62 Ile CA A 27378 1 177 . 1 1 62 62 ILE N N 15 122.206 0.01 . 1 . . . . . 62 Ile N A 27378 1 178 . 1 1 63 63 PRO CA C 13 61.853 0.011 . 6 . . . . . 63 Pro CA . 27378 1 179 . 1 1 64 64 ILE H H 1 8.838 0.001 . 6 . . . . . 64 Ile H . 27378 1 180 . 1 1 64 64 ILE CA C 13 59.551 0.011 . 6 . . . . . 64 Ile CA . 27378 1 181 . 1 1 64 64 ILE N N 15 123.18 0.01 . 6 . . . . . 64 Ile N . 27378 1 182 . 1 1 65 65 GLU H H 1 8.273 0.001 . 6 . . . . . 65 Glu H . 27378 1 183 . 1 1 65 65 GLU CA C 13 54.216 0.011 . 6 . . . . . 65 Glu CA . 27378 1 184 . 1 1 65 65 GLU N N 15 125.432 0.01 . 6 . . . . . 65 Glu N . 27378 1 185 . 1 1 66 66 ILE H H 1 9.147 0.001 . 6 . . . . . 66 Ile H . 27378 1 186 . 1 1 66 66 ILE CA C 13 60.32 0.011 . 6 . . . . . 66 Ile CA . 27378 1 187 . 1 1 66 66 ILE N N 15 125.006 0.01 . 6 . . . . . 66 Ile N . 27378 1 188 . 1 1 67 67 ALA H H 1 9.012 0.001 . 6 . . . . . 67 Ala H . 27378 1 189 . 1 1 67 67 ALA CA C 13 53.222 0.011 . 6 . . . . . 67 Ala CA . 27378 1 190 . 1 1 67 67 ALA N N 15 131.092 0.01 . 6 . . . . . 67 Ala N . 27378 1 191 . 1 1 68 68 GLY H H 1 8.677 0.001 . 6 . . . . . 68 Gly H . 27378 1 192 . 1 1 68 68 GLY CA C 13 45.412 0.011 . 6 . . . . . 68 Gly CA . 27378 1 193 . 1 1 68 68 GLY N N 15 103.047 0.01 . 6 . . . . . 68 Gly N . 27378 1 194 . 1 1 69 69 HIS H H 1 8.305 0.001 . 6 . . . . . 69 His H . 27378 1 195 . 1 1 69 69 HIS CA C 13 54.524 0.011 . 6 . . . . . 69 His CA . 27378 1 196 . 1 1 69 69 HIS N N 15 119.449 0.01 . 6 . . . . . 69 His N . 27378 1 197 . 1 1 70 70 LYS H H 1 8.986 0.001 . 6 . . . . . 70 Lys H . 27378 1 198 . 1 1 70 70 LYS CA C 13 57.74 0.011 . 6 . . . . . 70 Lys CA . 27378 1 199 . 1 1 70 70 LYS N N 15 125.534 0.01 . 6 . . . . . 70 Lys N . 27378 1 200 . 1 1 71 71 ALA H H 1 8.808 0.001 . 6 . . . . . 71 Ala H . 27378 1 201 . 1 1 71 71 ALA CA C 13 50.792 0.011 . 6 . . . . . 71 Ala CA . 27378 1 202 . 1 1 71 71 ALA N N 15 126.334 0.01 . 6 . . . . . 71 Ala N . 27378 1 203 . 1 1 72 72 ILE H H 1 8.463 0.001 . 6 . . . . . 72 Ile H . 27378 1 204 . 1 1 72 72 ILE CA C 13 60.001 0.011 . 6 . . . . . 72 Ile CA . 27378 1 205 . 1 1 72 72 ILE N N 15 119.464 0.01 . 6 . . . . . 72 Ile N . 27378 1 206 . 1 1 73 73 GLY H H 1 8.449 0.001 . 6 . . . . . 73 Gly H . 27378 1 207 . 1 1 73 73 GLY CA C 13 46.018 0.011 . 6 . . . . . 73 Gly CA . 27378 1 208 . 1 1 73 73 GLY N N 15 112.24 0.01 . 6 . . . . . 73 Gly N . 27378 1 209 . 1 1 74 74 THR H H 1 8.73 0.001 . 6 . . . . . 74 Thr H . 27378 1 210 . 1 1 74 74 THR CA C 13 63.457 0.011 . 6 . . . . . 74 Thr CA . 27378 1 211 . 1 1 74 74 THR N N 15 118.53 0.01 . 6 . . . . . 74 Thr N . 27378 1 212 . 1 1 75 75 VAL H H 1 9.241 0.001 . 6 . . . . . 75 Val H . 27378 1 213 . 1 1 75 75 VAL CA C 13 61.458 0.011 . 6 . . . . . 75 Val CA . 27378 1 214 . 1 1 75 75 VAL N N 15 126.683 0.01 . 6 . . . . . 75 Val N . 27378 1 215 . 1 1 76 76 LEU H H 1 8.187 0.001 . 6 . . . . . 76 Leu H . 27378 1 216 . 1 1 76 76 LEU CA C 13 52.318 0.011 . 6 . . . . . 76 Leu CA . 27378 1 217 . 1 1 76 76 LEU N N 15 125.135 0.01 . 6 . . . . . 76 Leu N . 27378 1 218 . 1 1 77 77 VAL H H 1 9.104 0.001 . 6 . . . . . 77 Val H . 27378 1 219 . 1 1 77 77 VAL CA C 13 59.881 0.011 . 6 . . . . . 77 Val CA . 27378 1 220 . 1 1 77 77 VAL N N 15 121.368 0.01 . 6 . . . . . 77 Val N . 27378 1 221 . 1 1 78 78 GLY H H 1 8.96 0.001 . 6 . . . . . 78 Gly H . 27378 1 222 . 1 1 78 78 GLY CA C 13 45.825 0.011 . 6 . . . . . 78 Gly CA . 27378 1 223 . 1 1 78 78 GLY N N 15 113.717 0.01 . 6 . . . . . 78 Gly N . 27378 1 224 . 1 1 79 79 PRO CA C 13 63.266 0.011 . 6 . . . . . 79 Pro CA . 27378 1 225 . 1 1 80 80 THR H H 1 8.324 0.001 . 6 . . . . . 80 Thr H . 27378 1 226 . 1 1 80 80 THR CA C 13 56.44 0.011 . 6 . . . . . 80 Thr CA . 27378 1 227 . 1 1 80 80 THR N N 15 119.115 0.01 . 6 . . . . . 80 Thr N . 27378 1 228 . 1 1 81 81 PRO CA C 13 63.963 0.011 . 6 . . . . . 81 Pro CA . 27378 1 229 . 1 1 82 82 VAL H H 1 7.15 0.001 . 1 . . . . . 82 Val H A 27378 1 230 . 1 1 82 82 VAL CA C 13 60.069 0.011 . 1 . . . . . 82 Val CA A 27378 1 231 . 1 1 82 82 VAL N N 15 115.639 0.01 . 1 . . . . . 82 Val N A 27378 1 232 . 1 1 83 83 ASN H H 1 8.616 0.001 . 1 . . . . . 83 Asn H A 27378 1 233 . 1 1 83 83 ASN CA C 13 53.753 0.011 . 1 . . . . . 83 Asn CA A 27378 1 234 . 1 1 83 83 ASN N N 15 121.57 0.01 . 1 . . . . . 83 Asn N A 27378 1 235 . 1 1 84 84 ILE H H 1 9.418 0.001 . 1 . . . . . 84 Ile H A 27378 1 236 . 1 1 84 84 ILE CA C 13 59.774 0.011 . 1 . . . . . 84 Ile CA A 27378 1 237 . 1 1 84 84 ILE N N 15 120.807 0.01 . 1 . . . . . 84 Ile N A 27378 1 238 . 1 1 85 85 ILE H H 1 8.737 0.001 . 1 . . . . . 85 Ile H A 27378 1 239 . 1 1 85 85 ILE CA C 13 57.852 0.011 . 1 . . . . . 85 Ile CA A 27378 1 240 . 1 1 85 85 ILE N N 15 122.101 0.01 . 1 . . . . . 85 Ile N A 27378 1 241 . 1 1 86 86 GLY H H 1 8.155 0.001 . 1 . . . . . 86 Gly H A 27378 1 242 . 1 1 86 86 GLY CA C 13 43.444 0.011 . 1 . . . . . 86 Gly CA A 27378 1 243 . 1 1 86 86 GLY N N 15 113.748 0.01 . 1 . . . . . 86 Gly N A 27378 1 244 . 1 1 87 87 ARG H H 1 9.391 0.001 . 1 . . . . . 87 Arg H A 27378 1 245 . 1 1 87 87 ARG CA C 13 61.305 0.011 . 1 . . . . . 87 Arg CA A 27378 1 246 . 1 1 87 87 ARG N N 15 116.763 0.01 . 1 . . . . . 87 Arg N A 27378 1 247 . 1 1 88 88 ASN H H 1 7.959 0.001 . 1 . . . . . 88 Asn H A 27378 1 248 . 1 1 88 88 ASN CA C 13 56.963 0.011 . 1 . . . . . 88 Asn CA A 27378 1 249 . 1 1 88 88 ASN N N 15 115.957 0.01 . 1 . . . . . 88 Asn N A 27378 1 250 . 1 1 89 89 LEU H H 1 6.885 0.001 . 1 . . . . . 89 Leu H A 27378 1 251 . 1 1 89 89 LEU CA C 13 55.193 0.011 . 1 . . . . . 89 Leu CA A 27378 1 252 . 1 1 89 89 LEU N N 15 116.401 0.01 . 1 . . . . . 89 Leu N A 27378 1 253 . 1 1 90 90 LEU H H 1 8.276 0.001 . 6 . . . . . 90 Leu H . 27378 1 254 . 1 1 90 90 LEU CA C 13 57.845 0.011 . 6 . . . . . 90 Leu CA . 27378 1 255 . 1 1 90 90 LEU N N 15 120.103 0.01 . 6 . . . . . 90 Leu N . 27378 1 256 . 1 1 91 91 THR H H 1 7.85 0.001 . 6 . . . . . 91 Thr H . 27378 1 257 . 1 1 91 91 THR CA C 13 63.564 0.011 . 6 . . . . . 91 Thr CA . 27378 1 258 . 1 1 91 91 THR N N 15 106.146 0.01 . 6 . . . . . 91 Thr N . 27378 1 259 . 1 1 92 92 GLN H H 1 6.65 0.001 . 6 . . . . . 92 Gln H . 27378 1 260 . 1 1 92 92 GLN CA C 13 57.74 0.011 . 6 . . . . . 92 Gln CA . 27378 1 261 . 1 1 92 92 GLN N N 15 120.131 0.01 . 6 . . . . . 92 Gln N . 27378 1 262 . 1 1 93 93 ILE H H 1 6.932 0.001 . 6 . . . . . 93 Ile H . 27378 1 263 . 1 1 93 93 ILE CA C 13 60.465 0.011 . 6 . . . . . 93 Ile CA . 27378 1 264 . 1 1 93 93 ILE N N 15 108.593 0.01 . 6 . . . . . 93 Ile N . 27378 1 265 . 1 1 94 94 GLY H H 1 7.218 0.001 . 6 . . . . . 94 Gly H . 27378 1 266 . 1 1 94 94 GLY CA C 13 45.951 0.011 . 6 . . . . . 94 Gly CA . 27378 1 267 . 1 1 94 94 GLY N N 15 108.169 0.01 . 6 . . . . . 94 Gly N . 27378 1 268 . 1 1 95 95 ALA H H 1 7.529 0.001 . 6 . . . . . 95 Ala H . 27378 1 269 . 1 1 95 95 ALA CA C 13 51.421 0.011 . 6 . . . . . 95 Ala CA . 27378 1 270 . 1 1 95 95 ALA N N 15 120.43 0.01 . 6 . . . . . 95 Ala N . 27378 1 271 . 1 1 96 96 THR H H 1 8.991 0.001 . 6 . . . . . 96 Thr H . 27378 1 272 . 1 1 96 96 THR CA C 13 59.365 0.011 . 6 . . . . . 96 Thr CA . 27378 1 273 . 1 1 96 96 THR N N 15 108.994 0.01 . 6 . . . . . 96 Thr N . 27378 1 274 . 1 1 97 97 LEU H H 1 8.564 0.001 . 6 . . . . . 97 Leu H . 27378 1 275 . 1 1 97 97 LEU CA C 13 53.349 0.011 . 6 . . . . . 97 Leu CA . 27378 1 276 . 1 1 97 97 LEU N N 15 121.217 0.01 . 6 . . . . . 97 Leu N . 27378 1 277 . 1 1 98 98 ASN H H 1 8.911 0.001 . 6 . . . . . 98 Asn H . 27378 1 278 . 1 1 98 98 ASN CA C 13 52.845 0.011 . 6 . . . . . 98 Asn CA . 27378 1 279 . 1 1 98 98 ASN N N 15 121.648 0.01 . 6 . . . . . 98 Asn N . 27378 1 280 . 1 1 99 99 PHE H H 1 8.005 0.001 . 6 . . . . . 99 Phe H . 27378 1 281 . 1 1 99 99 PHE CA C 13 58.904 0.011 . 6 . . . . . 99 Phe CA . 27378 1 282 . 1 1 99 99 PHE N N 15 122.07 0.01 . 6 . . . . . 99 Phe N . 27378 1 283 . 2 1 2 2 GLN CA C 13 55.469 0.011 . 6 . . . . . 2 Gln CA . 27378 1 284 . 2 1 3 3 ILE H H 1 9.478 0.001 . 6 . . . . . 3 Ile H . 27378 1 285 . 2 1 3 3 ILE CA C 13 55.481 0.011 . 6 . . . . . 3 Ile CA . 27378 1 286 . 2 1 3 3 ILE N N 15 128.103 0.01 . 6 . . . . . 3 Ile N . 27378 1 287 . 2 1 4 4 THR H H 1 8.337 0.001 . 6 . . . . . 4 Thr H . 27378 1 288 . 2 1 4 4 THR CA C 13 60.813 0.011 . 6 . . . . . 4 Thr CA . 27378 1 289 . 2 1 4 4 THR N N 15 115.752 0.01 . 6 . . . . . 4 Thr N . 27378 1 290 . 2 1 5 5 LEU H H 1 9.125 0.001 . 6 . . . . . 5 Leu H . 27378 1 291 . 2 1 5 5 LEU CA C 13 54.112 0.011 . 6 . . . . . 5 Leu CA . 27378 1 292 . 2 1 5 5 LEU N N 15 116.926 0.01 . 6 . . . . . 5 Leu N . 27378 1 293 . 2 1 7 7 LYS CA C 13 53.558 0.011 . 6 . . . . . 7 Lys CA . 27378 1 294 . 2 1 8 8 ARG H H 1 8.791 0.001 . 6 . . . . . 8 Arg H . 27378 1 295 . 2 1 8 8 ARG CA C 13 56.12 0.011 . 6 . . . . . 8 Arg CA . 27378 1 296 . 2 1 8 8 ARG N N 15 120.691 0.01 . 6 . . . . . 8 Arg N . 27378 1 297 . 2 1 9 9 PRO CA C 13 61.631 0.011 . 6 . . . . . 9 Pro CA . 27378 1 298 . 2 1 10 10 LEU H H 1 7.642 0.001 . 6 . . . . . 10 Leu H . 27378 1 299 . 2 1 10 10 LEU CA C 13 53.71 0.011 . 6 . . . . . 10 Leu CA . 27378 1 300 . 2 1 10 10 LEU N N 15 126.507 0.01 . 6 . . . . . 10 Leu N . 27378 1 301 . 2 1 11 11 VAL H H 1 9.171 0.001 . 6 . . . . . 11 Val H . 27378 1 302 . 2 1 11 11 VAL N N 15 115.871 0.01 . 6 . . . . . 11 Val N . 27378 1 303 . 2 1 12 12 THR H H 1 8.508 0.001 . 6 . . . . . 12 Thr H . 27378 1 304 . 2 1 12 12 THR N N 15 116.862 0.01 . 6 . . . . . 12 Thr N . 27378 1 305 . 2 1 13 13 ILE H H 1 9.315 0.001 . 6 . . . . . 13 Ile H . 27378 1 306 . 2 1 13 13 ILE CA C 13 57.966 0.011 . 6 . . . . . 13 Ile CA . 27378 1 307 . 2 1 13 13 ILE N N 15 120.729 0.01 . 6 . . . . . 13 Ile N . 27378 1 308 . 2 1 14 14 ARG H H 1 8.55 0.001 . 6 . . . . . 14 Arg H . 27378 1 309 . 2 1 14 14 ARG N N 15 119.945 0.01 . 6 . . . . . 14 Arg N . 27378 1 310 . 2 1 15 15 ILE H H 1 8.944 0.001 . 6 . . . . . 15 Ile H . 27378 1 311 . 2 1 15 15 ILE N N 15 124.94 0.01 . 6 . . . . . 15 Ile N . 27378 1 312 . 2 1 18 18 GLN H H 1 8.026 0.001 . 6 . . . . . 18 Gln H . 27378 1 313 . 2 1 18 18 GLN N N 15 119.999 0.01 . 6 . . . . . 18 Gln N . 27378 1 314 . 2 1 21 21 GLU CA C 13 54.941 0.011 . 6 . . . . . 21 Glu CA . 27378 1 315 . 2 1 22 22 ALA H H 1 9.254 0.001 . 1 . . . . . 22 Ala H B 27378 1 316 . 2 1 22 22 ALA CA C 13 50.725 0.011 . 1 . . . . . 22 Ala CA B 27378 1 317 . 2 1 22 22 ALA N N 15 125.738 0.01 . 1 . . . . . 22 Ala N B 27378 1 318 . 2 1 23 23 LEU H H 1 8.748 0.001 . 1 . . . . . 23 Leu H B 27378 1 319 . 2 1 23 23 LEU CA C 13 53.711 0.011 . 1 . . . . . 23 Leu CA B 27378 1 320 . 2 1 23 23 LEU N N 15 120.834 0.01 . 1 . . . . . 23 Leu N B 27378 1 321 . 2 1 24 24 LEU H H 1 8.282 0.001 . 1 . . . . . 24 Leu H B 27378 1 322 . 2 1 24 24 LEU CA C 13 54.757 0.011 . 1 . . . . . 24 Leu CA B 27378 1 323 . 2 1 24 24 LEU N N 15 122.615 0.01 . 1 . . . . . 24 Leu N B 27378 1 324 . 2 1 25 25 ASP H H 1 8.67 0.001 . 1 . . . . . 25 Asp H B 27378 1 325 . 2 1 25 25 ASP CA C 13 53.185 0.011 . 1 . . . . . 25 Asp CA B 27378 1 326 . 2 1 25 25 ASP N N 15 127.008 0.01 . 1 . . . . . 25 Asp N B 27378 1 327 . 2 1 26 26 THR H H 1 8.418 0.001 . 1 . . . . . 26 Thr H B 27378 1 328 . 2 1 26 26 THR N N 15 112.633 0.01 . 1 . . . . . 26 Thr N B 27378 1 329 . 2 1 27 27 GLY H H 1 9.436 0.001 . 1 . . . . . 27 Gly H B 27378 1 330 . 2 1 27 27 GLY CA C 13 44.992 0.011 . 1 . . . . . 27 Gly CA B 27378 1 331 . 2 1 27 27 GLY N N 15 109.268 0.01 . 1 . . . . . 27 Gly N B 27378 1 332 . 2 1 28 28 ALA H H 1 6.893 0.001 . 1 . . . . . 28 Ala H B 27378 1 333 . 2 1 28 28 ALA CA C 13 49.066 0.011 . 1 . . . . . 28 Ala CA B 27378 1 334 . 2 1 28 28 ALA N N 15 124.433 0.01 . 1 . . . . . 28 Ala N B 27378 1 335 . 2 1 29 29 ASP H H 1 8.538 0.001 . 1 . . . . . 29 Asp H B 27378 1 336 . 2 1 29 29 ASP CA C 13 58.281 0.011 . 1 . . . . . 29 Asp CA B 27378 1 337 . 2 1 29 29 ASP N N 15 124.466 0.01 . 1 . . . . . 29 Asp N B 27378 1 338 . 2 1 30 30 ASP H H 1 7.169 0.001 . 1 . . . . . 30 Asp H B 27378 1 339 . 2 1 30 30 ASP CA C 13 52.867 0.011 . 1 . . . . . 30 Asp CA B 27378 1 340 . 2 1 30 30 ASP N N 15 112.923 0.01 . 1 . . . . . 30 Asp N B 27378 1 341 . 2 1 31 31 THR H H 1 7.756 0.001 . 1 . . . . . 31 Thr H B 27378 1 342 . 2 1 31 31 THR CA C 13 63.797 0.011 . 1 . . . . . 31 Thr CA B 27378 1 343 . 2 1 31 31 THR N N 15 119.641 0.01 . 1 . . . . . 31 Thr N B 27378 1 344 . 2 1 32 32 VAL H H 1 9.081 0.001 . 1 . . . . . 32 Val H B 27378 1 345 . 2 1 32 32 VAL CA C 13 59.286 0.011 . 1 . . . . . 32 Val CA B 27378 1 346 . 2 1 32 32 VAL N N 15 127.94 0.01 . 1 . . . . . 32 Val N B 27378 1 347 . 2 1 33 33 ILE H H 1 9.235 0.001 . 1 . . . . . 33 Ile H B 27378 1 348 . 2 1 33 33 ILE CA C 13 56.795 0.011 . 1 . . . . . 33 Ile CA B 27378 1 349 . 2 1 33 33 ILE N N 15 125.875 0.01 . 1 . . . . . 33 Ile N B 27378 1 350 . 2 1 34 34 GLU H H 1 8.00 0.001 . 1 . . . . . 34 Glu H B 27378 1 351 . 2 1 34 34 GLU CA C 13 55.288 0.011 . 1 . . . . . 34 Glu CA B 27378 1 352 . 2 1 34 34 GLU N N 15 120.042 0.01 . 1 . . . . . 34 Glu N B 27378 1 353 . 2 1 35 35 GLU H H 1 7.231 0.001 . 1 . . . . . 35 Glu H B 27378 1 354 . 2 1 35 35 GLU CA C 13 58.306 0.011 . 1 . . . . . 35 Glu CA B 27378 1 355 . 2 1 35 35 GLU N N 15 115.093 0.01 . 1 . . . . . 35 Glu N B 27378 1 356 . 2 1 36 36 MET H H 1 6.964 0.001 . 1 . . . . . 36 Met H B 27378 1 357 . 2 1 36 36 MET CA C 13 54.676 0.011 . 6 . . . . . 36 Met CA B 27378 1 358 . 2 1 36 36 MET N N 15 120.724 0.01 . 1 . . . . . 36 Met N B 27378 1 359 . 2 1 37 37 ASN H H 1 8.65 0.001 . 6 . . . . . 37 Asn H . 27378 1 360 . 2 1 37 37 ASN CA C 13 52.53 0.011 . 6 . . . . . 37 Asn CA . 27378 1 361 . 2 1 37 37 ASN N N 15 118.779 0.01 . 6 . . . . . 37 Asn N . 27378 1 362 . 2 1 38 38 LEU H H 1 7.396 0.001 . 6 . . . . . 38 Leu H . 27378 1 363 . 2 1 38 38 LEU CA C 13 51.755 0.011 . 6 . . . . . 38 Leu CA . 27378 1 364 . 2 1 38 38 LEU N N 15 124.814 0.01 . 6 . . . . . 38 Leu N . 27378 1 365 . 2 1 41 41 LYS H H 1 8.403 0.001 . 6 . . . . . 41 Lys H . 27378 1 366 . 2 1 41 41 LYS CA C 13 56.202 0.011 . 6 . . . . . 41 Lys CA . 27378 1 367 . 2 1 41 41 LYS N N 15 119.067 0.01 . 6 . . . . . 41 Lys N . 27378 1 368 . 2 1 42 42 TRP H H 1 7.384 0.001 . 6 . . . . . 42 Trp H . 27378 1 369 . 2 1 42 42 TRP CA C 13 53.702 0.011 . 6 . . . . . 42 Trp CA . 27378 1 370 . 2 1 42 42 TRP N N 15 117.772 0.01 . 6 . . . . . 42 Trp N . 27378 1 371 . 2 1 43 43 LYS H H 1 8.222 0.001 . 6 . . . . . 43 Lys H . 27378 1 372 . 2 1 43 43 LYS CA C 13 52.828 0.011 . 6 . . . . . 43 Lys CA . 27378 1 373 . 2 1 43 43 LYS N N 15 117.808 0.01 . 6 . . . . . 43 Lys N . 27378 1 374 . 2 1 46 46 MET H H 1 8.437 0.001 . 1 . . . . . 46 Met H B 27378 1 375 . 2 1 46 46 MET CA C 13 54.226 0.011 . 1 . . . . . 46 Met CA B 27378 1 376 . 2 1 46 46 MET N N 15 122.399 0.01 . 1 . . . . . 46 Met N B 27378 1 377 . 2 1 47 47 ILE H H 1 8.641 0.001 . 1 . . . . . 47 Ile H B 27378 1 378 . 2 1 47 47 ILE N N 15 116.257 0.01 . 1 . . . . . 47 Ile N B 27378 1 379 . 2 1 48 48 GLY H H 1 8.481 0.001 . 1 . . . . . 48 Gly H B 27378 1 380 . 2 1 48 48 GLY CA C 13 44.594 0.011 . 1 . . . . . 48 Gly CA B 27378 1 381 . 2 1 48 48 GLY N N 15 108.493 0.01 . 1 . . . . . 48 Gly N B 27378 1 382 . 2 1 49 49 GLY H H 1 7.47 0.001 . 1 . . . . . 49 Gly H B 27378 1 383 . 2 1 49 49 GLY N N 15 107.031 0.01 . 1 . . . . . 49 Gly N B 27378 1 384 . 2 1 50 50 ILE H H 1 8.431 0.001 . 1 . . . . . 50 Ile H B 27378 1 385 . 2 1 50 50 ILE N N 15 126.159 0.01 . 1 . . . . . 50 Ile N B 27378 1 386 . 2 1 52 52 GLY H H 1 7.234 0.001 . 1 . . . . . 52 Gly H B 27378 1 387 . 2 1 52 52 GLY CA C 13 44.304 0.011 . 1 . . . . . 52 Gly CA B 27378 1 388 . 2 1 52 52 GLY N N 15 104.823 0.01 . 1 . . . . . 52 Gly N B 27378 1 389 . 2 1 53 53 PHE H H 1 8.458 0.001 . 1 . . . . . 53 Phe H B 27378 1 390 . 2 1 53 53 PHE CA C 13 56.223 0.011 . 1 . . . . . 53 Phe CA B 27378 1 391 . 2 1 53 53 PHE N N 15 119.375 0.01 . 1 . . . . . 53 Phe N B 27378 1 392 . 2 1 54 54 ILE H H 1 8.649 0.001 . 1 . . . . . 54 Ile H B 27378 1 393 . 2 1 54 54 ILE CA C 13 59.628 0.011 . 1 . . . . . 54 Ile CA B 27378 1 394 . 2 1 54 54 ILE N N 15 111.919 0.01 . 1 . . . . . 54 Ile N B 27378 1 395 . 2 1 55 55 LYS CA C 13 56.185 0.011 . 1 . . . . . 55 Lys CA B 27378 1 396 . 2 1 56 56 VAL H H 1 8.83 0.001 . 1 . . . . . 56 Val H B 27378 1 397 . 2 1 56 56 VAL CA C 13 57.99 0.011 . 1 . . . . . 56 Val CA B 27378 1 398 . 2 1 56 56 VAL N N 15 115.231 0.01 . 1 . . . . . 56 Val N B 27378 1 399 . 2 1 57 57 ARG H H 1 9.053 0.001 . 1 . . . . . 57 Arg H B 27378 1 400 . 2 1 57 57 ARG CA C 13 55.294 0.011 . 1 . . . . . 57 Arg CA B 27378 1 401 . 2 1 57 57 ARG N N 15 119.325 0.01 . 1 . . . . . 57 Arg N B 27378 1 402 . 2 1 58 58 GLN H H 1 9.742 0.001 . 1 . . . . . 58 Gln H B 27378 1 403 . 2 1 58 58 GLN CA C 13 56.026 0.011 . 1 . . . . . 58 Gln CA B 27378 1 404 . 2 1 58 58 GLN N N 15 123.518 0.01 . 1 . . . . . 58 Gln N B 27378 1 405 . 2 1 59 59 TYR H H 1 9.161 0.001 . 1 . . . . . 59 Tyr H B 27378 1 406 . 2 1 59 59 TYR CA C 13 57.465 0.011 . 1 . . . . . 59 Tyr CA B 27378 1 407 . 2 1 59 59 TYR N N 15 129.116 0.01 . 1 . . . . . 59 Tyr N B 27378 1 408 . 2 1 60 60 ASP H H 1 8.988 0.001 . 1 . . . . . 60 Asp H B 27378 1 409 . 2 1 60 60 ASP CA C 13 53.697 0.011 . 1 . . . . . 60 Asp CA B 27378 1 410 . 2 1 60 60 ASP N N 15 120.616 0.01 . 1 . . . . . 60 Asp N B 27378 1 411 . 2 1 61 61 GLN H H 1 8.917 0.001 . 1 . . . . . 61 Gln H B 27378 1 412 . 2 1 61 61 GLN CA C 13 56.271 0.011 . 1 . . . . . 61 Gln CA B 27378 1 413 . 2 1 61 61 GLN N N 15 114.059 0.01 . 1 . . . . . 61 Gln N B 27378 1 414 . 2 1 62 62 ILE H H 1 8.739 0.001 . 1 . . . . . 62 Ile H B 27378 1 415 . 2 1 62 62 ILE CA C 13 55.062 0.011 . 1 . . . . . 62 Ile CA B 27378 1 416 . 2 1 62 62 ILE N N 15 122.395 0.01 . 1 . . . . . 62 Ile N B 27378 1 417 . 2 1 63 63 PRO CA C 13 61.915 0.011 . 6 . . . . . 63 Pro CA . 27378 1 418 . 2 1 64 64 ILE H H 1 8.89 0.001 . 6 . . . . . 64 Ile H . 27378 1 419 . 2 1 64 64 ILE CA C 13 59.176 0.011 . 6 . . . . . 64 Ile CA . 27378 1 420 . 2 1 64 64 ILE N N 15 123.877 0.01 . 6 . . . . . 64 Ile N . 27378 1 421 . 2 1 65 65 GLU CA C 13 54.197 0.011 . 6 . . . . . 65 Glu CA . 27378 1 422 . 2 1 66 66 ILE H H 1 9.175 0.001 . 6 . . . . . 66 Ile H . 27378 1 423 . 2 1 66 66 ILE N N 15 125.009 0.01 . 6 . . . . . 66 Ile N . 27378 1 424 . 2 1 68 68 GLY H H 1 8.696 0.001 . 6 . . . . . 68 Gly H . 27378 1 425 . 2 1 68 68 GLY N N 15 103.085 0.01 . 6 . . . . . 68 Gly N . 27378 1 426 . 2 1 72 72 ILE H H 1 8.462 0.001 . 6 . . . . . 72 Ile H . 27378 1 427 . 2 1 72 72 ILE N N 15 119.472 0.01 . 6 . . . . . 72 Ile N . 27378 1 428 . 2 1 73 73 GLY H H 1 8.506 0.001 . 6 . . . . . 73 Gly H . 27378 1 429 . 2 1 73 73 GLY CA C 13 46.008 0.011 . 6 . . . . . 73 Gly CA . 27378 1 430 . 2 1 73 73 GLY N N 15 112.472 0.01 . 6 . . . . . 73 Gly N . 27378 1 431 . 2 1 74 74 THR H H 1 8.63 0.001 . 6 . . . . . 74 Thr H . 27378 1 432 . 2 1 74 74 THR CA C 13 63.562 0.011 . 6 . . . . . 74 Thr CA . 27378 1 433 . 2 1 74 74 THR N N 15 118.796 0.01 . 6 . . . . . 74 Thr N . 27378 1 434 . 2 1 75 75 VAL H H 1 9.041 0.001 . 6 . . . . . 75 Val H . 27378 1 435 . 2 1 75 75 VAL CA C 13 61.674 0.011 . 6 . . . . . 75 Val CA . 27378 1 436 . 2 1 75 75 VAL N N 15 125.024 0.01 . 6 . . . . . 75 Val N . 27378 1 437 . 2 1 76 76 LEU H H 1 8.246 0.001 . 6 . . . . . 76 Leu H . 27378 1 438 . 2 1 76 76 LEU CA C 13 52.42 0.011 . 6 . . . . . 76 Leu CA . 27378 1 439 . 2 1 76 76 LEU N N 15 125.312 0.01 . 6 . . . . . 76 Leu N . 27378 1 440 . 2 1 77 77 VAL H H 1 9.121 0.001 . 6 . . . . . 77 Val H . 27378 1 441 . 2 1 77 77 VAL CA C 13 59.83 0.011 . 6 . . . . . 77 Val CA . 27378 1 442 . 2 1 77 77 VAL N N 15 121.92 0.01 . 6 . . . . . 77 Val N . 27378 1 443 . 2 1 78 78 GLY H H 1 9.048 0.001 . 6 . . . . . 78 Gly H . 27378 1 444 . 2 1 78 78 GLY CA C 13 45.856 0.011 . 6 . . . . . 78 Gly CA . 27378 1 445 . 2 1 78 78 GLY N N 15 114.968 0.01 . 6 . . . . . 78 Gly N . 27378 1 446 . 2 1 79 79 PRO CA C 13 63.336 0.011 . 6 . . . . . 79 Pro CA . 27378 1 447 . 2 1 80 80 THR H H 1 8.33 0.001 . 6 . . . . . 80 Thr H . 27378 1 448 . 2 1 80 80 THR CA C 13 56.549 0.011 . 6 . . . . . 80 Thr CA . 27378 1 449 . 2 1 80 80 THR N N 15 119.935 0.01 . 6 . . . . . 80 Thr N . 27378 1 450 . 2 1 81 81 PRO CA C 13 63.995 0.011 . 6 . . . . . 81 Pro CA . 27378 1 451 . 2 1 82 82 VAL H H 1 6.942 0.001 . 1 . . . . . 82 Val H B 27378 1 452 . 2 1 82 82 VAL CA C 13 59.458 0.011 . 1 . . . . . 82 Val CA B 27378 1 453 . 2 1 82 82 VAL N N 15 113.865 0.01 . 1 . . . . . 82 Val N B 27378 1 454 . 2 1 83 83 ASN H H 1 8.502 0.001 . 1 . . . . . 83 Asn H B 27378 1 455 . 2 1 83 83 ASN CA C 13 54.046 0.011 . 1 . . . . . 83 Asn CA B 27378 1 456 . 2 1 83 83 ASN N N 15 122.367 0.01 . 1 . . . . . 83 Asn N B 27378 1 457 . 2 1 84 84 ILE H H 1 9.728 0.001 . 1 . . . . . 84 Ile H B 27378 1 458 . 2 1 84 84 ILE CA C 13 61.278 0.011 . 1 . . . . . 84 Ile CA B 27378 1 459 . 2 1 84 84 ILE N N 15 126.48 0.01 . 1 . . . . . 84 Ile N B 27378 1 460 . 2 1 85 85 ILE H H 1 9.252 0.001 . 1 . . . . . 85 Ile H B 27378 1 461 . 2 1 85 85 ILE CA C 13 58.213 0.011 . 1 . . . . . 85 Ile CA B 27378 1 462 . 2 1 85 85 ILE N N 15 126.024 0.01 . 1 . . . . . 85 Ile N B 27378 1 463 . 2 1 86 86 GLY H H 1 8.047 0.001 . 1 . . . . . 86 Gly H B 27378 1 464 . 2 1 86 86 GLY CA C 13 43.537 0.011 . 1 . . . . . 86 Gly CA B 27378 1 465 . 2 1 86 86 GLY N N 15 112.461 0.01 . 1 . . . . . 86 Gly N B 27378 1 466 . 2 1 87 87 ARG H H 1 9.218 0.001 . 1 . . . . . 87 Arg H B 27378 1 467 . 2 1 87 87 ARG CA C 13 61.364 0.011 . 1 . . . . . 87 Arg CA B 27378 1 468 . 2 1 87 87 ARG N N 15 116.957 0.01 . 1 . . . . . 87 Arg N B 27378 1 469 . 2 1 88 88 ASN H H 1 7.884 0.001 . 1 . . . . . 88 Asn H B 27378 1 470 . 2 1 88 88 ASN CA C 13 56.79 0.011 . 1 . . . . . 88 Asn CA B 27378 1 471 . 2 1 88 88 ASN N N 15 115.129 0.01 . 1 . . . . . 88 Asn N B 27378 1 472 . 2 1 89 89 LEU H H 1 6.948 0.001 . 1 . . . . . 89 Leu H B 27378 1 473 . 2 1 89 89 LEU CA C 13 55.122 0.011 . 1 . . . . . 89 Leu CA B 27378 1 474 . 2 1 89 89 LEU N N 15 115.853 0.01 . 1 . . . . . 89 Leu N B 27378 1 475 . 2 1 92 92 GLN H H 1 6.701 0.001 . 6 . . . . . 92 Gln H . 27378 1 476 . 2 1 92 92 GLN N N 15 120.414 0.01 . 6 . . . . . 92 Gln N . 27378 1 477 . 2 1 93 93 ILE H H 1 6.952 0.001 . 6 . . . . . 93 Ile H . 27378 1 478 . 2 1 93 93 ILE CA C 13 60.508 0.011 . 6 . . . . . 93 Ile CA . 27378 1 479 . 2 1 93 93 ILE N N 15 108.671 0.01 . 6 . . . . . 93 Ile N . 27378 1 480 . 2 1 94 94 GLY CA C 13 45.973 0.011 . 6 . . . . . 94 Gly CA . 27378 1 481 . 2 1 95 95 ALA H H 1 7.48 0.001 . 6 . . . . . 95 Ala H . 27378 1 482 . 2 1 95 95 ALA CA C 13 51.497 0.011 . 6 . . . . . 95 Ala CA . 27378 1 483 . 2 1 95 95 ALA N N 15 120.272 0.01 . 6 . . . . . 95 Ala N . 27378 1 484 . 2 1 96 96 THR H H 1 8.982 0.001 . 6 . . . . . 96 Thr H . 27378 1 485 . 2 1 96 96 THR CA C 13 59.408 0.011 . 6 . . . . . 96 Thr CA . 27378 1 486 . 2 1 96 96 THR N N 15 108.976 0.01 . 6 . . . . . 96 Thr N . 27378 1 487 . 2 1 97 97 LEU H H 1 8.494 0.001 . 6 . . . . . 97 Leu H . 27378 1 488 . 2 1 97 97 LEU CA C 13 53.223 0.011 . 6 . . . . . 97 Leu CA . 27378 1 489 . 2 1 97 97 LEU N N 15 121.72 0.01 . 6 . . . . . 97 Leu N . 27378 1 490 . 2 1 98 98 ASN H H 1 8.902 0.001 . 6 . . . . . 98 Asn H . 27378 1 491 . 2 1 98 98 ASN CA C 13 52.778 0.011 . 6 . . . . . 98 Asn CA . 27378 1 492 . 2 1 98 98 ASN N N 15 121.51 0.01 . 6 . . . . . 98 Asn N . 27378 1 493 . 2 1 99 99 PHE H H 1 7.966 0.001 . 6 . . . . . 99 Phe H . 27378 1 494 . 2 1 99 99 PHE CA C 13 58.974 0.011 . 6 . . . . . 99 Phe CA . 27378 1 495 . 2 1 99 99 PHE N N 15 121.618 0.01 . 6 . . . . . 99 Phe N . 27378 1 stop_ save_