data_18706 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18706 _Entry.Title ; Solution NMR structure of the influenza A virus S31N mutant (19-49) in presence of drug M2WJ332 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-09-10 _Entry.Accession_date 2012-09-10 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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.Entry_ID 1 Yibing Wu . . . 18706 2 Jun Wang . . . 18706 3 William DeGrado . . . 18706 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18706 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'influenza A virus' . 18706 'M2 channel' . 18706 'S31N inhibitor' . 18706 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18706 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 114 18706 '15N chemical shifts' 30 18706 '1H chemical shifts' 233 18706 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 . . 2013-02-18 2012-09-10 update BMRB 'update entry citation' 18706 1 . . 2013-01-07 2012-09-10 original author 'original release' 18706 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LY0 'BMRB Entry Tracking System' 18706 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18706 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23302696 _Citation.Full_citation . _Citation.Title 'Structure and inhibition of the drug-resistant S31N mutant of the M2 ion channel of influenza A virus.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 110 _Citation.Journal_issue 4 _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 1315 _Citation.Page_last 1320 _Citation.Year 2013 _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.Entry_ID _Citation_author.Citation_ID 1 Jun Wang . . . 18706 1 2 Yibing Wu . . . 18706 1 3 Chunlong Ma . . . 18706 1 4 Giacomo Fiorin . . . 18706 1 5 Jizhou Wang . . . 18706 1 6 Lawrence Pinto . H. . 18706 1 7 Robert Lamb . A. . 18706 1 8 Michael Klein . L. . 18706 1 9 William Degrado . F. . 18706 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18706 _Assembly.ID 1 _Assembly.Name 'influenza A virus S31N mutant (19-49) in presence of drug M2WJ332' _Assembly.BMRB_code . _Assembly.Number_of_components 5 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _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 'influenza A virus S31N mutant (19-49), 1' 1 $S31N A . yes native no no . . . 18706 1 2 'influenza A virus S31N mutant (19-49), 2' 1 $S31N B . yes native no no . . . 18706 1 3 'influenza A virus S31N mutant (19-49), 3' 1 $S31N C . yes native no no . . . 18706 1 4 'influenza A virus S31N mutant (19-49), 4' 1 $S31N D . yes native no no . . . 18706 1 5 (3S,5S,7S)-N-{[5-(thiophen-2-yl)-1,2-oxazol-3-yl]methyl}tricyclo[3.3.1.1~3,7~]decan-1-aminium 2 $entity_A2Y E . yes native no no . . . 18706 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_S31N _Entity.Sf_category entity _Entity.Sf_framecode S31N _Entity.Entry_ID 18706 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B,C,D _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SNDSSDPLVVAANIIGILHL ILWILDRLFFK ; _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 A2Y _Entity.Nonpolymer_comp_label $chem_comp_A2Y _Entity.Number_of_monomers 31 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3497.151 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 25233 . entity_1 . . . . . 100.00 31 100.00 100.00 3.95e-11 . . . . 18706 1 2 no PDB 2KIH . "S31n Mutant Of M2 Proton Channel" . . . . . 100.00 43 100.00 100.00 3.23e-11 . . . . 18706 1 3 no PDB 2LY0 . "Solution Nmr Structure Of The Influenza A Virus S31n Mutant (19-49) In Presence Of Drug M2wj332" . . . . . 100.00 31 100.00 100.00 3.95e-11 . . . . 18706 1 4 no PDB 2N70 . "Two-fold Symmetric Structure Of The 18-60 Construct Of S31n M2 From Influenza A In Lipid Bilayers" . . . . . 100.00 43 100.00 100.00 3.23e-11 . . . . 18706 1 5 no DBJ BAF57530 . "matrix protein 2 [Influenza A virus (A/Hanoi/HN3068/2004(H3N2))]" . . . . . 96.77 97 100.00 100.00 7.00e-12 . . . . 18706 1 6 no DBJ BAF57560 . "matrix protein 2 [Influenza A virus (A/Hanoi/ISBM63/2005(H3N2))]" . . . . . 96.77 97 100.00 100.00 7.00e-12 . . . . 18706 1 7 no DBJ BAF57568 . "matrix protein 2 [Influenza A virus (A/Hanoi/HN30602/2005(H3N2))]" . . . . . 96.77 97 100.00 100.00 8.29e-12 . . . . 18706 1 8 no DBJ BAF57572 . "matrix protein 2 [Influenza A virus (A/Hanoi/HN30607/2005(H3N2))]" . . . . . 96.77 97 100.00 100.00 7.00e-12 . . . . 18706 1 9 no DBJ BAF57576 . "matrix protein 2 [Influenza A virus (A/Hanoi/HN30720/2005(H3N2))]" . . . . . 96.77 97 100.00 100.00 7.00e-12 . . . . 18706 1 10 no GB AAO46704 . "membrane ion channel M2 [Influenza A virus (A/Chiba/5/71(H3N2))]" . . . . . 96.77 97 100.00 100.00 5.67e-12 . . . . 18706 1 11 no GB AAY98109 . "matrix protein 2 [Influenza A virus (A/New York/280/1999(H3N2))]" . . . . . 96.77 97 100.00 100.00 8.29e-12 . . . . 18706 1 12 no GB AAY98219 . "matrix protein 2 [Influenza A virus (A/New York/315/1999(H3N2))]" . . . . . 96.77 97 100.00 100.00 8.29e-12 . . . . 18706 1 13 no GB AAZ38475 . "matrix protein 2 [Influenza A virus (A/New York/324/1999(H3N2))]" . . . . . 96.77 97 100.00 100.00 8.29e-12 . . . . 18706 1 14 no GB AAZ38596 . "matrix protein 2 [Influenza A virus (A/New York/391/2005(H3N2))]" . . . . . 96.77 97 100.00 100.00 7.00e-12 . . . . 18706 1 15 no SP A4U6V3 . "RecName: Full=Matrix protein 2" . . . . . 96.77 97 100.00 100.00 8.29e-12 . . . . 18706 1 16 no SP P0C5T4 . "RecName: Full=Matrix protein 2; AltName: Full=Proton channel protein M2" . . . . . 90.32 97 100.00 100.00 1.25e-10 . . . . 18706 1 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 19 SER . 18706 1 2 20 ASN . 18706 1 3 21 ASP . 18706 1 4 22 SER . 18706 1 5 23 SER . 18706 1 6 24 ASP . 18706 1 7 25 PRO . 18706 1 8 26 LEU . 18706 1 9 27 VAL . 18706 1 10 28 VAL . 18706 1 11 29 ALA . 18706 1 12 30 ALA . 18706 1 13 31 ASN . 18706 1 14 32 ILE . 18706 1 15 33 ILE . 18706 1 16 34 GLY . 18706 1 17 35 ILE . 18706 1 18 36 LEU . 18706 1 19 37 HIS . 18706 1 20 38 LEU . 18706 1 21 39 ILE . 18706 1 22 40 LEU . 18706 1 23 41 TRP . 18706 1 24 42 ILE . 18706 1 25 43 LEU . 18706 1 26 44 ASP . 18706 1 27 45 ARG . 18706 1 28 46 LEU . 18706 1 29 47 PHE . 18706 1 30 48 PHE . 18706 1 31 49 LYS . 18706 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 . SER 1 1 18706 1 . ASN 2 2 18706 1 . ASP 3 3 18706 1 . SER 4 4 18706 1 . SER 5 5 18706 1 . ASP 6 6 18706 1 . PRO 7 7 18706 1 . LEU 8 8 18706 1 . VAL 9 9 18706 1 . VAL 10 10 18706 1 . ALA 11 11 18706 1 . ALA 12 12 18706 1 . ASN 13 13 18706 1 . ILE 14 14 18706 1 . ILE 15 15 18706 1 . GLY 16 16 18706 1 . ILE 17 17 18706 1 . LEU 18 18 18706 1 . HIS 19 19 18706 1 . LEU 20 20 18706 1 . ILE 21 21 18706 1 . LEU 22 22 18706 1 . TRP 23 23 18706 1 . ILE 24 24 18706 1 . LEU 25 25 18706 1 . ASP 26 26 18706 1 . ARG 27 27 18706 1 . LEU 28 28 18706 1 . PHE 29 29 18706 1 . PHE 30 30 18706 1 . LYS 31 31 18706 1 stop_ save_ save_entity_A2Y _Entity.Sf_category entity _Entity.Sf_framecode entity_A2Y _Entity.Entry_ID 18706 _Entity.ID 2 _Entity.BMRB_code A2Y _Entity.Name (3S,5S,7S)-N-{[5-(thiophen-2-yl)-1,2-oxazol-3-yl]methyl}tricyclo[3.3.1.1~3,7~]decan-1-aminium _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID E _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 A2Y _Entity.Nonpolymer_comp_label $chem_comp_A2Y _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 315.453 _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 (3S,5S,7S)-N-{[5-(thiophen-2-yl)-1,2-oxazol-3-yl]methyl}tricyclo[3.3.1.1~3,7~]decan-1-aminium BMRB 18706 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID (3S,5S,7S)-N-{[5-(thiophen-2-yl)-1,2-oxazol-3-yl]methyl}tricyclo[3.3.1.1~3,7~]decan-1-aminium BMRB 18706 2 A2Y 'Three letter code' 18706 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 A2Y $chem_comp_A2Y 18706 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 A2Y C1 18706 2 2 1 A2Y C10 18706 2 3 1 A2Y C11 18706 2 4 1 A2Y C12 18706 2 5 1 A2Y C2 18706 2 6 1 A2Y C3 18706 2 7 1 A2Y C4 18706 2 8 1 A2Y C5 18706 2 9 1 A2Y C61 18706 2 10 1 A2Y C62 18706 2 11 1 A2Y C63 18706 2 12 1 A2Y C71 18706 2 13 1 A2Y C72 18706 2 14 1 A2Y C73 18706 2 15 1 A2Y C81 18706 2 16 1 A2Y C82 18706 2 17 1 A2Y C83 18706 2 18 1 A2Y C9 18706 2 19 1 A2Y H1 18706 2 20 1 A2Y H15 18706 2 21 1 A2Y H161 18706 2 22 1 A2Y H171 18706 2 23 1 A2Y H181 18706 2 24 1 A2Y H1N2 18706 2 25 1 A2Y H2 18706 2 26 1 A2Y H25 18706 2 27 1 A2Y H261 18706 2 28 1 A2Y H272 18706 2 29 1 A2Y H281 18706 2 30 1 A2Y H2N2 18706 2 31 1 A2Y H3 18706 2 32 1 A2Y H362 18706 2 33 1 A2Y H373 18706 2 34 1 A2Y H382 18706 2 35 1 A2Y H44 18706 2 36 1 A2Y H462 18706 2 37 1 A2Y H482 18706 2 38 1 A2Y H563 18706 2 39 1 A2Y H583 18706 2 40 1 A2Y H663 18706 2 41 1 A2Y H683 18706 2 42 1 A2Y N1 18706 2 43 1 A2Y N2 18706 2 44 1 A2Y O 18706 2 45 1 A2Y S 18706 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 18706 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $S31N . 11320 organism . 'influenza A virus' 'influenza A virus' . . Viruses . 'Influenzavirus A' 'influenza A virus' . . . . . . . . . . . . . . . . . . . . . 18706 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 18706 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $S31N . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . BL21 . . . . . . 18706 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_A2Y _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_A2Y _Chem_comp.Entry_ID 18706 _Chem_comp.ID A2Y _Chem_comp.Provenance PDB _Chem_comp.Name (3S,5S,7S)-N-{[5-(thiophen-2-yl)-1,2-oxazol-3-yl]methyl}tricyclo[3.3.1.1~3,7~]decan-1-aminium _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code A2Y _Chem_comp.PDB_code A2Y _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-09-15 _Chem_comp.Modified_date 2012-09-15 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code A2Y _Chem_comp.Number_atoms_all 45 _Chem_comp.Number_atoms_nh 22 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C18H22N2OS/c1-2-17(22-3-1)16-7-15(20-21-16)11-19-18-8-12-4-13(9-18)6-14(5-12)10-18/h1-3,7,12-14,19H,4-6,8-11H2/p+1/t12-,13+,14-,18- _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 1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C18 H23 N2 O S' _Chem_comp.Formula_weight 315.453 _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 2LY0 _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 c1cc(sc1)c2cc(no2)C[NH2+]C34CC5CC(C3)CC(C5)C4 SMILES 'OpenEye OEToolkits' 1.7.6 18706 A2Y c1cc(sc1)c2cc(no2)C[NH2+]C34CC5CC(C3)CC(C5)C4 SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 18706 A2Y C([NH2+]C12CC3CC(CC(C3)C1)C2)c4cc(on4)c5sccc5 SMILES CACTVS 3.370 18706 A2Y C([NH2+]C12CC3CC(CC(C3)C1)C2)c4cc(on4)c5sccc5 SMILES_CANONICAL CACTVS 3.370 18706 A2Y InChI=1S/C18H22N2OS/c1-2-17(22-3-1)16-7-15(20-21-16)11-19-18-8-12-4-13(9-18)6-14(5-12)10-18/h1-3,7,12-14,19H,4-6,8-11H2/p+1/t12-,13+,14-,18- InChI InChI 1.03 18706 A2Y n2oc(c1sccc1)cc2C[NH2+]C45CC3CC(CC(C3)C4)C5 SMILES ACDLabs 12.01 18706 A2Y PBZWFIHUWUZQDJ-WXZYKRPKSA-O InChIKey InChI 1.03 18706 A2Y 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 1-adamantyl-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]azanium 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 18706 A2Y (3S,5S,7S)-N-{[5-(thiophen-2-yl)-1,2-oxazol-3-yl]methyl}tricyclo[3.3.1.1~3,7~]decan-1-aminium 'SYSTEMATIC NAME' ACDLabs 12.01 18706 A2Y 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 O O O O . O . . N 0 . . . 1 yes no . . . . 0.514 . 11.439 . -0.878 . 2.629 -1.850 -0.019 1 . 18706 A2Y S S S S . S . . N 0 . . . 1 yes no . . . . 0.564 . 14.060 . 0.265 . 4.950 1.579 0.149 2 . 18706 A2Y C1 C1 C1 C1 . C . . N 0 . . . 1 yes no . . . . 0.530 . 14.972 . 1.407 . 6.620 1.137 -0.181 3 . 18706 A2Y N1 N1 N1 N1 . N . . N 0 . . . 1 yes no . . . . 0.299 . 10.187 . -1.234 . 1.435 -1.933 0.155 4 . 18706 A2Y C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 0.236 . 14.353 . 2.553 . 6.709 -0.180 -0.399 5 . 18706 A2Y N2 N2 N2 N2 . N . . N 1 . . . 1 no no . . . . 0.207 . 7.359 . 0.651 . -1.267 -0.317 -0.586 6 . 18706 A2Y C3 C3 C3 C3 . C . . N 0 . . . 1 yes no . . . . 0.059 . 13.054 . 2.300 . 5.519 -0.869 -0.320 7 . 18706 A2Y C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . -0.336 . 10.391 . 0.747 . 1.944 0.169 0.400 8 . 18706 A2Y C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . -0.577 . 8.087 . -0.353 . -0.558 -0.498 0.688 9 . 18706 A2Y C9 C9 C9 C9 . C . . N 0 . . . 1 yes no . . . . -0.209 . 9.542 . -0.278 . 0.898 -0.774 0.418 10 . 18706 A2Y C10 C10 C10 C10 . C . . N 0 . . . 1 no no . . . . 0.198 . 5.876 . 0.640 . -2.687 -0.048 -0.324 11 . 18706 A2Y C11 C11 C11 C11 . C . . N 0 . . . 1 yes no . . . . 0.145 . 11.590 . 0.296 . 3.057 -0.580 0.110 12 . 18706 A2Y C12 C12 C12 C12 . C . . N 0 . . . 1 yes no . . . . 0.237 . 12.802 . 0.966 . 4.437 -0.094 -0.030 13 . 18706 A2Y C61 C61 C61 C61 . C . . N 0 . . . 1 no no . . . . -1.225 . 5.294 . 0.889 . -3.424 0.140 -1.651 14 . 18706 A2Y C62 C62 C62 C62 . C . . N 0 . . . 1 no no . . . . 1.114 . 5.317 . 1.763 . -2.817 1.224 0.517 15 . 18706 A2Y C63 C63 C63 C63 . C . . N 0 . . . 1 no no . . . . 0.717 . 5.287 . -0.708 . -3.297 -1.227 0.437 16 . 18706 A2Y C71 C71 C71 C71 . C . . N 0 . . . 1 no no . . . . -1.207 . 3.747 . 0.898 . -4.903 0.421 -1.377 17 . 18706 A2Y C72 C72 C72 C72 . C . . N 0 . . . 1 no no . . . . 1.126 . 3.773 . 1.774 . -4.296 1.505 0.791 18 . 18706 A2Y C73 C73 C73 C73 . C . . N 0 . . . 1 no no . . . . 0.723 . 3.743 . -0.685 . -4.776 -0.946 0.711 19 . 18706 A2Y C81 C81 C81 C81 . C . . N 0 . . . 1 no no . . . . -0.288 . 3.239 . 2.015 . -5.034 1.693 -0.536 20 . 18706 A2Y C82 C82 C82 C82 . C . . N 0 . . . 1 no no . . . . 1.642 . 3.239 . 0.434 . -4.907 0.326 1.551 21 . 18706 A2Y C83 C83 C83 C83 . C . . N 0 . . . 1 no no . . . . -0.700 . 3.221 . -0.450 . -5.514 -0.758 -0.616 22 . 18706 A2Y H44 H44 H44 H44 . H . . N 0 . . . 1 no no . . . . -0.735 . 10.175 . 1.727 . 1.884 1.233 0.573 23 . 18706 A2Y H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 0.722 . 16.032 . 1.332 . 7.450 1.827 -0.204 24 . 18706 A2Y H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 0.155 . 14.824 . 3.522 . 7.647 -0.667 -0.621 25 . 18706 A2Y H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . -0.189 . 12.309 . 3.041 . 5.450 -1.936 -0.475 26 . 18706 A2Y H15 H15 H15 H15 . H . . N 0 . . . 1 no no . . . . -0.349 . 7.697 . -1.356 . -0.651 0.408 1.287 27 . 18706 A2Y H25 H25 H25 H25 . H . . N 0 . . . 1 no no . . . . -1.650 . 7.964 . -0.147 . -0.993 -1.338 1.229 28 . 18706 A2Y H161 H161 H161 H161 . H . . N 0 . . . 0 no no . . . . -1.594 . 5.654 . 1.861 . -2.989 0.980 -2.192 29 . 18706 A2Y H261 H261 H261 H261 . H . . N 0 . . . 0 no no . . . . -1.898 . 5.640 . 0.091 . -3.331 -0.766 -2.250 30 . 18706 A2Y H362 H362 H362 H362 . H . . N 0 . . . 0 no no . . . . 2.139 . 5.680 . 1.601 . -2.292 1.090 1.463 31 . 18706 A2Y H462 H462 H462 H462 . H . . N 0 . . . 0 no no . . . . 0.747 . 5.678 . 2.735 . -2.382 2.064 -0.025 32 . 18706 A2Y H563 H563 H563 H563 . H . . N 0 . . . 0 no no . . . . 0.063 . 5.630 . -1.523 . -3.204 -2.133 -0.162 33 . 18706 A2Y H663 H663 H663 H663 . H . . N 0 . . . 0 no no . . . . 1.742 . 5.646 . -0.884 . -2.772 -1.360 1.382 34 . 18706 A2Y H171 H171 H171 H171 . H . . N 0 . . . 0 no no . . . . -2.228 . 3.376 . 1.071 . -5.429 0.555 -2.322 35 . 18706 A2Y H272 H272 H272 H272 . H . . N 0 . . . 0 no no . . . . 1.787 . 3.425 . 2.581 . -4.389 2.411 1.390 36 . 18706 A2Y H373 H373 H373 H373 . H . . N 0 . . . 0 no no . . . . 1.091 . 3.370 . -1.652 . -5.211 -1.786 1.253 37 . 18706 A2Y H181 H181 H181 H181 . H . . N 0 . . . 0 no no . . . . -0.657 . 3.596 . 2.988 . -4.599 2.533 -1.078 38 . 18706 A2Y H281 H281 H281 H281 . H . . N 0 . . . 0 no no . . . . -0.273 . 2.139 . 2.010 . -6.087 1.893 -0.341 39 . 18706 A2Y H382 H382 H382 H382 . H . . N 0 . . . 0 no no . . . . 2.667 . 3.600 . 0.262 . -4.381 0.192 2.497 40 . 18706 A2Y H482 H482 H482 H482 . H . . N 0 . . . 0 no no . . . . 1.638 . 2.139 . 0.448 . -5.960 0.526 1.747 41 . 18706 A2Y H583 H583 H583 H583 . H . . N 0 . . . 0 no no . . . . -0.692 . 2.121 . -0.438 . -6.567 -0.558 -0.421 42 . 18706 A2Y H683 H683 H683 H683 . H . . N 0 . . . 0 no no . . . . -1.360 . 3.574 . -1.256 . -5.421 -1.664 -1.215 43 . 18706 A2Y H1N2 H1N2 H1N2 H1N2 . H . . N 0 . . . 0 no no . . . . 1.159 . 7.646 . 0.543 . -0.864 0.460 -1.088 44 . 18706 A2Y H2N2 H2N2 H2N2 H2N2 . H . . N 0 . . . 0 no no . . . . -0.128 . 7.647 . 1.548 . -1.181 -1.156 -1.141 45 . 18706 A2Y 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 O N1 yes N 1 . 18706 A2Y 2 . SING O C11 yes N 2 . 18706 A2Y 3 . SING S C1 yes N 3 . 18706 A2Y 4 . SING S C12 yes N 4 . 18706 A2Y 5 . DOUB C1 C2 yes N 5 . 18706 A2Y 6 . SING C1 H1 no N 6 . 18706 A2Y 7 . DOUB N1 C9 yes N 7 . 18706 A2Y 8 . SING C2 C3 yes N 8 . 18706 A2Y 9 . SING C2 H2 no N 9 . 18706 A2Y 10 . SING N2 C5 no N 10 . 18706 A2Y 11 . SING N2 C10 no N 11 . 18706 A2Y 12 . SING N2 H1N2 no N 12 . 18706 A2Y 13 . SING N2 H2N2 no N 13 . 18706 A2Y 14 . DOUB C3 C12 yes N 14 . 18706 A2Y 15 . SING C3 H3 no N 15 . 18706 A2Y 16 . SING C4 C9 yes N 16 . 18706 A2Y 17 . DOUB C4 C11 yes N 17 . 18706 A2Y 18 . SING C4 H44 no N 18 . 18706 A2Y 19 . SING C5 C9 no N 19 . 18706 A2Y 20 . SING C5 H15 no N 20 . 18706 A2Y 21 . SING C5 H25 no N 21 . 18706 A2Y 22 . SING C10 C61 no N 22 . 18706 A2Y 23 . SING C10 C62 no N 23 . 18706 A2Y 24 . SING C10 C63 no N 24 . 18706 A2Y 25 . SING C11 C12 no N 25 . 18706 A2Y 26 . SING C61 C71 no N 26 . 18706 A2Y 27 . SING C61 H161 no N 27 . 18706 A2Y 28 . SING C61 H261 no N 28 . 18706 A2Y 29 . SING C62 C72 no N 29 . 18706 A2Y 30 . SING C62 H362 no N 30 . 18706 A2Y 31 . SING C62 H462 no N 31 . 18706 A2Y 32 . SING C63 C73 no N 32 . 18706 A2Y 33 . SING C63 H563 no N 33 . 18706 A2Y 34 . SING C63 H663 no N 34 . 18706 A2Y 35 . SING C71 C81 no N 35 . 18706 A2Y 36 . SING C71 C83 no N 36 . 18706 A2Y 37 . SING C71 H171 no N 37 . 18706 A2Y 38 . SING C72 C81 no N 38 . 18706 A2Y 39 . SING C72 C82 no N 39 . 18706 A2Y 40 . SING C72 H272 no N 40 . 18706 A2Y 41 . SING C73 C82 no N 41 . 18706 A2Y 42 . SING C73 C83 no N 42 . 18706 A2Y 43 . SING C73 H373 no N 43 . 18706 A2Y 44 . SING C81 H181 no N 44 . 18706 A2Y 45 . SING C81 H281 no N 45 . 18706 A2Y 46 . SING C82 H382 no N 46 . 18706 A2Y 47 . SING C82 H482 no N 47 . 18706 A2Y 48 . SING C83 H583 no N 48 . 18706 A2Y 49 . SING C83 H683 no N 49 . 18706 A2Y stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18706 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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 S31N '[U-100% 15N]' . . 1 $S31N . . 2 . . mM . . . . 18706 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18706 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18706 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 18706 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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 S31N '[U-100% 13C; U-100% 15N]' . . 1 $S31N . . 2 . . mM . . . . 18706 2 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18706 2 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18706 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 18706 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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 S31N '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $S31N . . 2 . . mM . . . . 18706 3 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18706 3 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18706 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 18706 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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 S31N '[U-10% 13C; U-100% 15N]' . . 1 $S31N . . 2 . . mM . . . . 18706 4 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18706 4 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18706 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 18706 _Sample.ID 5 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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 S31N 'mixature of 50% 13C15N and 50% 12C14N' . . 1 $S31N . . 2 . . mM . . . . 18706 5 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18706 5 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18706 5 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 18706 _Sample.ID 6 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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 entity_1 '13C15N of V27A30N31I33G34' . . 1 $S31N . . 2 . . mM . . . . 18706 6 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18706 6 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18706 6 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 18706 _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 'ionic strength' 0.05 . M 18706 1 pH 6.8 . pH 18706 1 pressure 1 . atm 18706 1 temperature 313 . K 18706 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18706 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18706 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18706 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 18706 _Software.ID 2 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 18706 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18706 2 'peak picking' 18706 2 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 18706 _Software.ID 3 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 18706 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 18706 3 'structure solution' 18706 3 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 18706 _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_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18706 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 18706 _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 . . . 18706 1 2 spectrometer_2 Bruker Avance . 800 . . . 18706 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 18706 _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 . . . . . . . . . . . . . . . . 18706 1 2 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18706 1 3 '3D HNCA' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18706 1 4 '3D HN(CA)CB' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18706 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18706 1 6 '3D 1H-13C NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18706 1 7 '3D 1H-13C NOESY' no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18706 1 8 '3D 1H-13C NOESY' no . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18706 1 9 '2D 1H-13C HSQC' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18706 1 10 '3D CCH_TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18706 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 18706 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.63 internal indirect 0.251449530 . . . . . . . . . 18706 1 H 1 water protons . . . . ppm 4.63 internal direct 1.0 . . . . . . . . . 18706 1 N 15 water protons . . . . ppm 3.63 internal indirect 0.101329119 . . . . . . . . . 18706 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 18706 _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 . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _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 . _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 3 '3D HNCA' . . . 18706 1 4 '3D HN(CA)CB' . . . 18706 1 5 '3D 1H-15N NOESY' . . . 18706 1 10 '3D CCH_TOCSY' . . . 18706 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.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 2 2 ASN H H 1 8.313 0.000 . 1 . . . A 20 ASN H . 18706 1 2 . 1 1 2 2 ASN HA H 1 4.861 0.000 . 1 . . . A 20 ASN HA . 18706 1 3 . 1 1 2 2 ASN HB2 H 1 2.887 0.000 . 2 . . . A 20 ASN HB2 . 18706 1 4 . 1 1 2 2 ASN HB3 H 1 2.791 0.000 . 2 . . . A 20 ASN HB3 . 18706 1 5 . 1 1 2 2 ASN HD21 H 1 6.877 0.000 . 2 . . . A 20 ASN HD21 . 18706 1 6 . 1 1 2 2 ASN HD22 H 1 7.619 0.000 . 2 . . . A 20 ASN HD22 . 18706 1 7 . 1 1 2 2 ASN CA C 13 53.430 0.000 . 1 . . . A 20 ASN CA . 18706 1 8 . 1 1 2 2 ASN CB C 13 38.831 0.000 . 1 . . . A 20 ASN CB . 18706 1 9 . 1 1 2 2 ASN N N 15 120.297 0.000 . 1 . . . A 20 ASN N . 18706 1 10 . 1 1 3 3 ASP H H 1 8.280 0.000 . 1 . . . A 21 ASP H . 18706 1 11 . 1 1 3 3 ASP HA H 1 4.756 0.000 . 1 . . . A 21 ASP HA . 18706 1 12 . 1 1 3 3 ASP HB2 H 1 2.741 0.000 . 1 . . . A 21 ASP HB2 . 18706 1 13 . 1 1 3 3 ASP HB3 H 1 2.740 0.000 . 1 . . . A 21 ASP HB3 . 18706 1 14 . 1 1 3 3 ASP CA C 13 54.305 0.000 . 1 . . . A 21 ASP CA . 18706 1 15 . 1 1 3 3 ASP CB C 13 41.911 0.000 . 1 . . . A 21 ASP CB . 18706 1 16 . 1 1 3 3 ASP N N 15 120.233 0.000 . 1 . . . A 21 ASP N . 18706 1 17 . 1 1 4 4 SER H H 1 8.347 0.000 . 1 . . . A 22 SER H . 18706 1 18 . 1 1 4 4 SER HA H 1 4.410 0.000 . 1 . . . A 22 SER HA . 18706 1 19 . 1 1 4 4 SER HB2 H 1 3.792 0.000 . 2 . . . A 22 SER HB2 . 18706 1 20 . 1 1 4 4 SER HB3 H 1 3.897 0.000 . 2 . . . A 22 SER HB3 . 18706 1 21 . 1 1 4 4 SER CA C 13 58.393 0.000 . 1 . . . A 22 SER CA . 18706 1 22 . 1 1 4 4 SER CB C 13 63.850 0.000 . 1 . . . A 22 SER CB . 18706 1 23 . 1 1 4 4 SER N N 15 115.690 0.000 . 1 . . . A 22 SER N . 18706 1 24 . 1 1 5 5 SER H H 1 8.235 0.000 . 1 . . . A 23 SER H . 18706 1 25 . 1 1 5 5 SER HA H 1 4.330 0.000 . 1 . . . A 23 SER HA . 18706 1 26 . 1 1 5 5 SER HB2 H 1 3.784 0.000 . 2 . . . A 23 SER HB2 . 18706 1 27 . 1 1 5 5 SER HB3 H 1 3.780 0.000 . 2 . . . A 23 SER HB3 . 18706 1 28 . 1 1 5 5 SER CA C 13 58.355 0.000 . 1 . . . A 23 SER CA . 18706 1 29 . 1 1 5 5 SER CB C 13 63.851 0.000 . 1 . . . A 23 SER CB . 18706 1 30 . 1 1 5 5 SER N N 15 115.951 0.000 . 1 . . . A 23 SER N . 18706 1 31 . 1 1 6 6 ASP H H 1 7.963 0.000 . 1 . . . A 24 ASP H . 18706 1 32 . 1 1 6 6 ASP HA H 1 4.827 0.009 . 1 . . . A 24 ASP HA . 18706 1 33 . 1 1 6 6 ASP HB2 H 1 2.700 0.000 . 2 . . . A 24 ASP HB2 . 18706 1 34 . 1 1 6 6 ASP HB3 H 1 2.710 0.000 . 2 . . . A 24 ASP HB3 . 18706 1 35 . 1 1 6 6 ASP CA C 13 52.224 0.000 . 1 . . . A 24 ASP CA . 18706 1 36 . 1 1 6 6 ASP CB C 13 43.514 0.000 . 1 . . . A 24 ASP CB . 18706 1 37 . 1 1 6 6 ASP N N 15 124.731 0.000 . 1 . . . A 24 ASP N . 18706 1 38 . 1 1 7 7 PRO HA H 1 4.129 0.002 . 1 . . . A 25 PRO HA . 18706 1 39 . 1 1 7 7 PRO HB2 H 1 1.810 0.000 . 2 . . . A 25 PRO HB2 . 18706 1 40 . 1 1 7 7 PRO HB3 H 1 2.227 0.000 . 2 . . . A 25 PRO HB3 . 18706 1 41 . 1 1 7 7 PRO HG2 H 1 2.036 0.000 . 1 . . . A 25 PRO HG2 . 18706 1 42 . 1 1 7 7 PRO HG3 H 1 2.036 0.000 . 1 . . . A 25 PRO HG3 . 18706 1 43 . 1 1 7 7 PRO HD2 H 1 3.920 0.000 . 1 . . . A 25 PRO HD2 . 18706 1 44 . 1 1 7 7 PRO HD3 H 1 3.919 0.000 . 1 . . . A 25 PRO HD3 . 18706 1 45 . 1 1 7 7 PRO CA C 13 65.502 0.000 . 1 . . . A 25 PRO CA . 18706 1 46 . 1 1 7 7 PRO CB C 13 32.478 0.000 . 1 . . . A 25 PRO CB . 18706 1 47 . 1 1 7 7 PRO CG C 13 27.398 0.000 . 1 . . . A 25 PRO CG . 18706 1 48 . 1 1 7 7 PRO CD C 13 50.733 0.000 . 1 . . . A 25 PRO CD . 18706 1 49 . 1 1 8 8 LEU H H 1 8.240 0.004 . 1 . . . A 26 LEU H . 18706 1 50 . 1 1 8 8 LEU HA H 1 4.054 0.000 . 1 . . . A 26 LEU HA . 18706 1 51 . 1 1 8 8 LEU HB2 H 1 1.853 0.000 . 2 . . . A 26 LEU HB2 . 18706 1 52 . 1 1 8 8 LEU HB3 H 1 1.555 0.000 . 2 . . . A 26 LEU HB3 . 18706 1 53 . 1 1 8 8 LEU HD11 H 1 0.837 0.000 . 2 . . . A 26 LEU HD11 . 18706 1 54 . 1 1 8 8 LEU HD12 H 1 0.837 0.000 . 2 . . . A 26 LEU HD12 . 18706 1 55 . 1 1 8 8 LEU HD13 H 1 0.837 0.000 . 2 . . . A 26 LEU HD13 . 18706 1 56 . 1 1 8 8 LEU HD21 H 1 0.939 0.000 . 2 . . . A 26 LEU HD21 . 18706 1 57 . 1 1 8 8 LEU HD22 H 1 0.939 0.000 . 2 . . . A 26 LEU HD22 . 18706 1 58 . 1 1 8 8 LEU HD23 H 1 0.939 0.000 . 2 . . . A 26 LEU HD23 . 18706 1 59 . 1 1 8 8 LEU CA C 13 57.440 0.000 . 1 . . . A 26 LEU CA . 18706 1 60 . 1 1 8 8 LEU CB C 13 41.242 0.000 . 1 . . . A 26 LEU CB . 18706 1 61 . 1 1 8 8 LEU CG C 13 27.545 0.000 . 1 . . . A 26 LEU CG . 18706 1 62 . 1 1 8 8 LEU CD1 C 13 23.544 0.000 . 1 . . . A 26 LEU CD1 . 18706 1 63 . 1 1 8 8 LEU CD2 C 13 25.144 0.000 . 1 . . . A 26 LEU CD2 . 18706 1 64 . 1 1 8 8 LEU N N 15 116.951 0.000 . 1 . . . A 26 LEU N . 18706 1 65 . 1 1 9 9 VAL H H 1 7.218 0.000 . 1 . . . A 27 VAL H . 18706 1 66 . 1 1 9 9 VAL HA H 1 3.447 0.000 . 1 . . . A 27 VAL HA . 18706 1 67 . 1 1 9 9 VAL HB H 1 2.260 0.000 . 1 . . . A 27 VAL HB . 18706 1 68 . 1 1 9 9 VAL HG11 H 1 0.686 0.000 . 2 . . . A 27 VAL HG11 . 18706 1 69 . 1 1 9 9 VAL HG12 H 1 0.686 0.000 . 2 . . . A 27 VAL HG12 . 18706 1 70 . 1 1 9 9 VAL HG13 H 1 0.686 0.000 . 2 . . . A 27 VAL HG13 . 18706 1 71 . 1 1 9 9 VAL HG21 H 1 0.931 0.000 . 2 . . . A 27 VAL HG21 . 18706 1 72 . 1 1 9 9 VAL HG22 H 1 0.931 0.000 . 2 . . . A 27 VAL HG22 . 18706 1 73 . 1 1 9 9 VAL HG23 H 1 0.931 0.000 . 2 . . . A 27 VAL HG23 . 18706 1 74 . 1 1 9 9 VAL CA C 13 65.752 0.000 . 1 . . . A 27 VAL CA . 18706 1 75 . 1 1 9 9 VAL CB C 13 25.152 0.000 . 1 . . . A 27 VAL CB . 18706 1 76 . 1 1 9 9 VAL CG1 C 13 21.396 0.000 . 1 . . . A 27 VAL CG1 . 18706 1 77 . 1 1 9 9 VAL CG2 C 13 23.334 0.000 . 1 . . . A 27 VAL CG2 . 18706 1 78 . 1 1 9 9 VAL N N 15 118.624 0.000 . 1 . . . A 27 VAL N . 18706 1 79 . 1 1 10 10 VAL H H 1 7.866 0.000 . 1 . . . A 28 VAL H . 18706 1 80 . 1 1 10 10 VAL HA H 1 3.501 0.002 . 1 . . . A 28 VAL HA . 18706 1 81 . 1 1 10 10 VAL HB H 1 1.918 0.000 . 1 . . . A 28 VAL HB . 18706 1 82 . 1 1 10 10 VAL HG11 H 1 0.841 0.000 . 2 . . . A 28 VAL HG11 . 18706 1 83 . 1 1 10 10 VAL HG12 H 1 0.841 0.000 . 2 . . . A 28 VAL HG12 . 18706 1 84 . 1 1 10 10 VAL HG13 H 1 0.841 0.000 . 2 . . . A 28 VAL HG13 . 18706 1 85 . 1 1 10 10 VAL HG21 H 1 0.984 0.003 . 2 . . . A 28 VAL HG21 . 18706 1 86 . 1 1 10 10 VAL HG22 H 1 0.984 0.003 . 2 . . . A 28 VAL HG22 . 18706 1 87 . 1 1 10 10 VAL HG23 H 1 0.984 0.003 . 2 . . . A 28 VAL HG23 . 18706 1 88 . 1 1 10 10 VAL CA C 13 66.968 0.000 . 1 . . . A 28 VAL CA . 18706 1 89 . 1 1 10 10 VAL CB C 13 31.948 0.000 . 1 . . . A 28 VAL CB . 18706 1 90 . 1 1 10 10 VAL CG1 C 13 21.595 0.000 . 1 . . . A 28 VAL CG1 . 18706 1 91 . 1 1 10 10 VAL CG2 C 13 22.647 0.000 . 1 . . . A 28 VAL CG2 . 18706 1 92 . 1 1 10 10 VAL N N 15 118.219 0.000 . 1 . . . A 28 VAL N . 18706 1 93 . 1 1 11 11 ALA H H 1 8.348 0.000 . 1 . . . A 29 ALA H . 18706 1 94 . 1 1 11 11 ALA HA H 1 3.859 0.000 . 1 . . . A 29 ALA HA . 18706 1 95 . 1 1 11 11 ALA HB1 H 1 1.388 0.000 . 1 . . . A 29 ALA HB1 . 18706 1 96 . 1 1 11 11 ALA HB2 H 1 1.388 0.000 . 1 . . . A 29 ALA HB2 . 18706 1 97 . 1 1 11 11 ALA HB3 H 1 1.388 0.000 . 1 . . . A 29 ALA HB3 . 18706 1 98 . 1 1 11 11 ALA CA C 13 55.486 0.000 . 1 . . . A 29 ALA CA . 18706 1 99 . 1 1 11 11 ALA CB C 13 18.727 0.000 . 1 . . . A 29 ALA CB . 18706 1 100 . 1 1 11 11 ALA N N 15 117.871 0.000 . 1 . . . A 29 ALA N . 18706 1 101 . 1 1 12 12 ALA H H 1 8.452 0.000 . 1 . . . A 30 ALA H . 18706 1 102 . 1 1 12 12 ALA HA H 1 3.820 0.001 . 1 . . . A 30 ALA HA . 18706 1 103 . 1 1 12 12 ALA HB1 H 1 1.517 0.000 . 1 . . . A 30 ALA HB1 . 18706 1 104 . 1 1 12 12 ALA HB2 H 1 1.517 0.000 . 1 . . . A 30 ALA HB2 . 18706 1 105 . 1 1 12 12 ALA HB3 H 1 1.517 0.000 . 1 . . . A 30 ALA HB3 . 18706 1 106 . 1 1 12 12 ALA CA C 13 55.509 0.000 . 1 . . . A 30 ALA CA . 18706 1 107 . 1 1 12 12 ALA CB C 13 18.958 0.000 . 1 . . . A 30 ALA CB . 18706 1 108 . 1 1 12 12 ALA N N 15 118.323 0.000 . 1 . . . A 30 ALA N . 18706 1 109 . 1 1 13 13 ASN H H 1 8.226 0.000 . 1 . . . A 31 ASN H . 18706 1 110 . 1 1 13 13 ASN HA H 1 4.470 0.000 . 1 . . . A 31 ASN HA . 18706 1 111 . 1 1 13 13 ASN HB2 H 1 2.904 0.000 . 1 . . . A 31 ASN HB2 . 18706 1 112 . 1 1 13 13 ASN HB3 H 1 2.904 0.000 . 1 . . . A 31 ASN HB3 . 18706 1 113 . 1 1 13 13 ASN CA C 13 55.964 0.000 . 1 . . . A 31 ASN CA . 18706 1 114 . 1 1 13 13 ASN CB C 13 37.441 0.000 . 1 . . . A 31 ASN CB . 18706 1 115 . 1 1 13 13 ASN N N 15 116.443 0.000 . 1 . . . A 31 ASN N . 18706 1 116 . 1 1 14 14 ILE H H 1 8.055 0.000 . 1 . . . A 32 ILE H . 18706 1 117 . 1 1 14 14 ILE HA H 1 3.557 0.001 . 1 . . . A 32 ILE HA . 18706 1 118 . 1 1 14 14 ILE HB H 1 1.953 0.001 . 1 . . . A 32 ILE HB . 18706 1 119 . 1 1 14 14 ILE HG12 H 1 1.404 0.000 . 2 . . . A 32 ILE HG12 . 18706 1 120 . 1 1 14 14 ILE HG13 H 1 1.533 0.000 . 2 . . . A 32 ILE HG13 . 18706 1 121 . 1 1 14 14 ILE HG21 H 1 0.825 0.000 . 1 . . . A 32 ILE HG21 . 18706 1 122 . 1 1 14 14 ILE HG22 H 1 0.825 0.000 . 1 . . . A 32 ILE HG22 . 18706 1 123 . 1 1 14 14 ILE HG23 H 1 0.825 0.000 . 1 . . . A 32 ILE HG23 . 18706 1 124 . 1 1 14 14 ILE HD11 H 1 0.793 0.000 . 1 . . . A 32 ILE HD11 . 18706 1 125 . 1 1 14 14 ILE HD12 H 1 0.793 0.000 . 1 . . . A 32 ILE HD12 . 18706 1 126 . 1 1 14 14 ILE HD13 H 1 0.793 0.000 . 1 . . . A 32 ILE HD13 . 18706 1 127 . 1 1 14 14 ILE CA C 13 65.529 0.000 . 1 . . . A 32 ILE CA . 18706 1 128 . 1 1 14 14 ILE CB C 13 37.736 0.000 . 1 . . . A 32 ILE CB . 18706 1 129 . 1 1 14 14 ILE CG1 C 13 29.800 0.000 . 1 . . . A 32 ILE CG1 . 18706 1 130 . 1 1 14 14 ILE CG2 C 13 16.874 0.000 . 1 . . . A 32 ILE CG2 . 18706 1 131 . 1 1 14 14 ILE CD1 C 13 13.619 0.000 . 1 . . . A 32 ILE CD1 . 18706 1 132 . 1 1 14 14 ILE N N 15 118.219 0.000 . 1 . . . A 32 ILE N . 18706 1 133 . 1 1 15 15 ILE H H 1 8.753 0.000 . 1 . . . A 33 ILE H . 18706 1 134 . 1 1 15 15 ILE HA H 1 3.590 0.004 . 1 . . . A 33 ILE HA . 18706 1 135 . 1 1 15 15 ILE HB H 1 2.134 0.000 . 1 . . . A 33 ILE HB . 18706 1 136 . 1 1 15 15 ILE HG12 H 1 1.656 0.000 . 2 . . . A 33 ILE HG12 . 18706 1 137 . 1 1 15 15 ILE HG13 H 1 1.150 0.000 . 2 . . . A 33 ILE HG13 . 18706 1 138 . 1 1 15 15 ILE HG21 H 1 0.938 0.003 . 1 . . . A 33 ILE HG21 . 18706 1 139 . 1 1 15 15 ILE HG22 H 1 0.938 0.003 . 1 . . . A 33 ILE HG22 . 18706 1 140 . 1 1 15 15 ILE HG23 H 1 0.938 0.003 . 1 . . . A 33 ILE HG23 . 18706 1 141 . 1 1 15 15 ILE HD11 H 1 0.760 0.000 . 1 . . . A 33 ILE HD11 . 18706 1 142 . 1 1 15 15 ILE HD12 H 1 0.760 0.000 . 1 . . . A 33 ILE HD12 . 18706 1 143 . 1 1 15 15 ILE HD13 H 1 0.760 0.000 . 1 . . . A 33 ILE HD13 . 18706 1 144 . 1 1 15 15 ILE CA C 13 65.111 0.000 . 1 . . . A 33 ILE CA . 18706 1 145 . 1 1 15 15 ILE CB C 13 35.842 0.000 . 1 . . . A 33 ILE CB . 18706 1 146 . 1 1 15 15 ILE CG1 C 13 31.462 0.000 . 1 . . . A 33 ILE CG1 . 18706 1 147 . 1 1 15 15 ILE CG2 C 13 18.709 0.000 . 1 . . . A 33 ILE CG2 . 18706 1 148 . 1 1 15 15 ILE CD1 C 13 12.716 0.000 . 1 . . . A 33 ILE CD1 . 18706 1 149 . 1 1 15 15 ILE N N 15 120.114 0.000 . 1 . . . A 33 ILE N . 18706 1 150 . 1 1 16 16 GLY HA2 H 1 3.615 0.000 . 2 . . . A 34 GLY HA2 . 18706 1 151 . 1 1 16 16 GLY HA3 H 1 4.005 0.000 . 2 . . . A 34 GLY HA3 . 18706 1 152 . 1 1 16 16 GLY CA C 13 46.649 0.000 . 1 . . . A 34 GLY CA . 18706 1 153 . 1 1 16 16 GLY N N 15 108.895 0.000 . 1 . . . A 34 GLY N . 18706 1 154 . 1 1 17 17 ILE H H 1 7.478 0.003 . 1 . . . A 35 ILE H . 18706 1 155 . 1 1 17 17 ILE HA H 1 3.797 0.001 . 1 . . . A 35 ILE HA . 18706 1 156 . 1 1 17 17 ILE HB H 1 1.962 0.000 . 1 . . . A 35 ILE HB . 18706 1 157 . 1 1 17 17 ILE HG12 H 1 2.144 0.000 . 2 . . . A 35 ILE HG12 . 18706 1 158 . 1 1 17 17 ILE HG13 H 1 1.377 0.000 . 2 . . . A 35 ILE HG13 . 18706 1 159 . 1 1 17 17 ILE HG21 H 1 0.829 0.000 . 1 . . . A 35 ILE HG21 . 18706 1 160 . 1 1 17 17 ILE HG22 H 1 0.829 0.000 . 1 . . . A 35 ILE HG22 . 18706 1 161 . 1 1 17 17 ILE HG23 H 1 0.829 0.000 . 1 . . . A 35 ILE HG23 . 18706 1 162 . 1 1 17 17 ILE HD11 H 1 0.795 0.000 . 1 . . . A 35 ILE HD11 . 18706 1 163 . 1 1 17 17 ILE HD12 H 1 0.795 0.000 . 1 . . . A 35 ILE HD12 . 18706 1 164 . 1 1 17 17 ILE HD13 H 1 0.795 0.000 . 1 . . . A 35 ILE HD13 . 18706 1 165 . 1 1 17 17 ILE CA C 13 65.632 0.000 . 1 . . . A 35 ILE CA . 18706 1 166 . 1 1 17 17 ILE CB C 13 37.845 0.000 . 1 . . . A 35 ILE CB . 18706 1 167 . 1 1 17 17 ILE CG1 C 13 29.449 0.000 . 1 . . . A 35 ILE CG1 . 18706 1 168 . 1 1 17 17 ILE CG2 C 13 16.990 0.000 . 1 . . . A 35 ILE CG2 . 18706 1 169 . 1 1 17 17 ILE CD1 C 13 13.654 0.000 . 1 . . . A 35 ILE CD1 . 18706 1 170 . 1 1 17 17 ILE N N 15 121.351 0.000 . 1 . . . A 35 ILE N . 18706 1 171 . 1 1 18 18 LEU H H 1 8.726 0.000 . 1 . . . A 36 LEU H . 18706 1 172 . 1 1 18 18 LEU HA H 1 3.870 0.000 . 1 . . . A 36 LEU HA . 18706 1 173 . 1 1 18 18 LEU HB2 H 1 1.723 0.001 . 2 . . . A 36 LEU HB2 . 18706 1 174 . 1 1 18 18 LEU HB3 H 1 1.666 0.000 . 2 . . . A 36 LEU HB3 . 18706 1 175 . 1 1 18 18 LEU HD11 H 1 0.774 0.000 . 2 . . . A 36 LEU HD11 . 18706 1 176 . 1 1 18 18 LEU HD12 H 1 0.774 0.000 . 2 . . . A 36 LEU HD12 . 18706 1 177 . 1 1 18 18 LEU HD13 H 1 0.774 0.000 . 2 . . . A 36 LEU HD13 . 18706 1 178 . 1 1 18 18 LEU HD21 H 1 0.805 0.000 . 2 . . . A 36 LEU HD21 . 18706 1 179 . 1 1 18 18 LEU HD22 H 1 0.805 0.000 . 2 . . . A 36 LEU HD22 . 18706 1 180 . 1 1 18 18 LEU HD23 H 1 0.805 0.000 . 2 . . . A 36 LEU HD23 . 18706 1 181 . 1 1 18 18 LEU CA C 13 57.867 0.000 . 1 . . . A 36 LEU CA . 18706 1 182 . 1 1 18 18 LEU CB C 13 42.058 0.000 . 1 . . . A 36 LEU CB . 18706 1 183 . 1 1 18 18 LEU CG C 13 26.862 0.000 . 1 . . . A 36 LEU CG . 18706 1 184 . 1 1 18 18 LEU CD1 C 13 24.250 0.000 . 1 . . . A 36 LEU CD1 . 18706 1 185 . 1 1 18 18 LEU CD2 C 13 23.896 0.000 . 1 . . . A 36 LEU CD2 . 18706 1 186 . 1 1 18 18 LEU N N 15 119.361 0.000 . 1 . . . A 36 LEU N . 18706 1 187 . 1 1 19 19 HIS H H 1 9.111 0.000 . 1 . . . A 37 HIS H . 18706 1 188 . 1 1 19 19 HIS HA H 1 4.112 0.010 . 1 . . . A 37 HIS HA . 18706 1 189 . 1 1 19 19 HIS HB2 H 1 3.350 0.002 . 2 . . . A 37 HIS HB2 . 18706 1 190 . 1 1 19 19 HIS HB3 H 1 3.148 0.008 . 2 . . . A 37 HIS HB3 . 18706 1 191 . 1 1 19 19 HIS HD2 H 1 6.260 0.000 . 1 . . . A 37 HIS HD2 . 18706 1 192 . 1 1 19 19 HIS HE1 H 1 4.920 0.000 . 1 . . . A 37 HIS HE1 . 18706 1 193 . 1 1 19 19 HIS CA C 13 57.307 0.000 . 1 . . . A 37 HIS CA . 18706 1 194 . 1 1 19 19 HIS CB C 13 30.893 0.000 . 1 . . . A 37 HIS CB . 18706 1 195 . 1 1 19 19 HIS CD2 C 13 119.700 0.000 . 1 . . . A 37 HIS CD2 . 18706 1 196 . 1 1 19 19 HIS CE1 C 13 135.330 0.000 . 1 . . . A 37 HIS CE1 . 18706 1 197 . 1 1 19 19 HIS N N 15 116.547 0.000 . 1 . . . A 37 HIS N . 18706 1 198 . 1 1 20 20 LEU H H 1 6.860 0.000 . 1 . . . A 38 LEU H . 18706 1 199 . 1 1 20 20 LEU HA H 1 3.013 0.000 . 1 . . . A 38 LEU HA . 18706 1 200 . 1 1 20 20 LEU HB2 H 1 1.867 0.000 . 2 . . . A 38 LEU HB2 . 18706 1 201 . 1 1 20 20 LEU HB3 H 1 1.927 0.004 . 2 . . . A 38 LEU HB3 . 18706 1 202 . 1 1 20 20 LEU HD11 H 1 0.851 0.000 . 2 . . . A 38 LEU HD11 . 18706 1 203 . 1 1 20 20 LEU HD12 H 1 0.851 0.000 . 2 . . . A 38 LEU HD12 . 18706 1 204 . 1 1 20 20 LEU HD13 H 1 0.851 0.000 . 2 . . . A 38 LEU HD13 . 18706 1 205 . 1 1 20 20 LEU HD21 H 1 0.736 0.000 . 2 . . . A 38 LEU HD21 . 18706 1 206 . 1 1 20 20 LEU HD22 H 1 0.736 0.000 . 2 . . . A 38 LEU HD22 . 18706 1 207 . 1 1 20 20 LEU HD23 H 1 0.736 0.000 . 2 . . . A 38 LEU HD23 . 18706 1 208 . 1 1 20 20 LEU CA C 13 58.434 0.000 . 1 . . . A 38 LEU CA . 18706 1 209 . 1 1 20 20 LEU CB C 13 37.761 0.000 . 1 . . . A 38 LEU CB . 18706 1 210 . 1 1 20 20 LEU CG C 13 27.061 0.000 . 1 . . . A 38 LEU CG . 18706 1 211 . 1 1 20 20 LEU CD1 C 13 25.232 0.000 . 1 . . . A 38 LEU CD1 . 18706 1 212 . 1 1 20 20 LEU CD2 C 13 23.487 0.000 . 1 . . . A 38 LEU CD2 . 18706 1 213 . 1 1 20 20 LEU N N 15 117.109 0.000 . 1 . . . A 38 LEU N . 18706 1 214 . 1 1 21 21 ILE H H 1 7.626 0.000 . 1 . . . A 39 ILE H . 18706 1 215 . 1 1 21 21 ILE HA H 1 3.382 0.000 . 1 . . . A 39 ILE HA . 18706 1 216 . 1 1 21 21 ILE HB H 1 1.943 0.000 . 1 . . . A 39 ILE HB . 18706 1 217 . 1 1 21 21 ILE HG12 H 1 1.758 0.000 . 2 . . . A 39 ILE HG12 . 18706 1 218 . 1 1 21 21 ILE HG13 H 1 0.985 0.000 . 2 . . . A 39 ILE HG13 . 18706 1 219 . 1 1 21 21 ILE HG21 H 1 0.822 0.000 . 1 . . . A 39 ILE HG21 . 18706 1 220 . 1 1 21 21 ILE HG22 H 1 0.822 0.000 . 1 . . . A 39 ILE HG22 . 18706 1 221 . 1 1 21 21 ILE HG23 H 1 0.822 0.000 . 1 . . . A 39 ILE HG23 . 18706 1 222 . 1 1 21 21 ILE HD11 H 1 0.729 0.000 . 1 . . . A 39 ILE HD11 . 18706 1 223 . 1 1 21 21 ILE HD12 H 1 0.729 0.000 . 1 . . . A 39 ILE HD12 . 18706 1 224 . 1 1 21 21 ILE HD13 H 1 0.729 0.000 . 1 . . . A 39 ILE HD13 . 18706 1 225 . 1 1 21 21 ILE CA C 13 65.812 0.000 . 1 . . . A 39 ILE CA . 18706 1 226 . 1 1 21 21 ILE CB C 13 37.562 0.000 . 1 . . . A 39 ILE CB . 18706 1 227 . 1 1 21 21 ILE CG1 C 13 28.699 0.000 . 1 . . . A 39 ILE CG1 . 18706 1 228 . 1 1 21 21 ILE CG2 C 13 16.710 0.000 . 1 . . . A 39 ILE CG2 . 18706 1 229 . 1 1 21 21 ILE CD1 C 13 12.940 0.000 . 1 . . . A 39 ILE CD1 . 18706 1 230 . 1 1 21 21 ILE N N 15 117.022 0.000 . 1 . . . A 39 ILE N . 18706 1 231 . 1 1 22 22 LEU H H 1 8.827 0.000 . 1 . . . A 40 LEU H . 18706 1 232 . 1 1 22 22 LEU HA H 1 4.012 0.000 . 1 . . . A 40 LEU HA . 18706 1 233 . 1 1 22 22 LEU HB2 H 1 2.048 0.161 . 2 . . . A 40 LEU HB2 . 18706 1 234 . 1 1 22 22 LEU HB3 H 1 2.084 0.000 . 2 . . . A 40 LEU HB3 . 18706 1 235 . 1 1 22 22 LEU HD11 H 1 0.876 0.000 . 2 . . . A 40 LEU HD11 . 18706 1 236 . 1 1 22 22 LEU HD12 H 1 0.876 0.000 . 2 . . . A 40 LEU HD12 . 18706 1 237 . 1 1 22 22 LEU HD13 H 1 0.876 0.000 . 2 . . . A 40 LEU HD13 . 18706 1 238 . 1 1 22 22 LEU HD21 H 1 0.760 0.000 . 2 . . . A 40 LEU HD21 . 18706 1 239 . 1 1 22 22 LEU HD22 H 1 0.760 0.000 . 2 . . . A 40 LEU HD22 . 18706 1 240 . 1 1 22 22 LEU HD23 H 1 0.760 0.000 . 2 . . . A 40 LEU HD23 . 18706 1 241 . 1 1 22 22 LEU CA C 13 58.032 0.000 . 1 . . . A 40 LEU CA . 18706 1 242 . 1 1 22 22 LEU CB C 13 41.947 0.000 . 1 . . . A 40 LEU CB . 18706 1 243 . 1 1 22 22 LEU CG C 13 26.770 0.000 . 1 . . . A 40 LEU CG . 18706 1 244 . 1 1 22 22 LEU CD1 C 13 26.130 0.000 . 1 . . . A 40 LEU CD1 . 18706 1 245 . 1 1 22 22 LEU CD2 C 13 24.100 0.000 . 1 . . . A 40 LEU CD2 . 18706 1 246 . 1 1 22 22 LEU N N 15 116.396 0.000 . 1 . . . A 40 LEU N . 18706 1 247 . 1 1 23 23 TRP H H 1 8.229 0.000 . 1 . . . A 41 TRP H . 18706 1 248 . 1 1 23 23 TRP HA H 1 4.343 0.000 . 1 . . . A 41 TRP HA . 18706 1 249 . 1 1 23 23 TRP HB2 H 1 3.048 0.000 . 2 . . . A 41 TRP HB2 . 18706 1 250 . 1 1 23 23 TRP HB3 H 1 3.041 0.010 . 2 . . . A 41 TRP HB3 . 18706 1 251 . 1 1 23 23 TRP HD1 H 1 7.340 0.000 . 1 . . . A 41 TRP HD1 . 18706 1 252 . 1 1 23 23 TRP HE1 H 1 11.099 0.000 . 1 . . . A 41 TRP HE1 . 18706 1 253 . 1 1 23 23 TRP HZ2 H 1 7.891 0.000 . 1 . . . A 41 TRP HZ2 . 18706 1 254 . 1 1 23 23 TRP HZ3 H 1 6.760 0.000 . 1 . . . A 41 TRP HZ3 . 18706 1 255 . 1 1 23 23 TRP HH2 H 1 7.001 0.000 . 1 . . . A 41 TRP HH2 . 18706 1 256 . 1 1 23 23 TRP CA C 13 62.301 0.000 . 1 . . . A 41 TRP CA . 18706 1 257 . 1 1 23 23 TRP CB C 13 27.395 0.000 . 1 . . . A 41 TRP CB . 18706 1 258 . 1 1 23 23 TRP CD1 C 13 127.000 0.000 . 1 . . . A 41 TRP CD1 . 18706 1 259 . 1 1 23 23 TRP CZ2 C 13 114.000 0.000 . 1 . . . A 41 TRP CZ2 . 18706 1 260 . 1 1 23 23 TRP CH2 C 13 124.000 0.000 . 1 . . . A 41 TRP CH2 . 18706 1 261 . 1 1 23 23 TRP N N 15 119.815 0.000 . 1 . . . A 41 TRP N . 18706 1 262 . 1 1 23 23 TRP NE1 N 15 131.070 0.000 . 1 . . . A 41 TRP NE1 . 18706 1 263 . 1 1 24 24 ILE H H 1 8.432 0.000 . 1 . . . A 42 ILE H . 18706 1 264 . 1 1 24 24 ILE HA H 1 3.051 0.000 . 1 . . . A 42 ILE HA . 18706 1 265 . 1 1 24 24 ILE HB H 1 1.920 0.000 . 1 . . . A 42 ILE HB . 18706 1 266 . 1 1 24 24 ILE HG12 H 1 1.022 0.000 . 2 . . . A 42 ILE HG12 . 18706 1 267 . 1 1 24 24 ILE HG13 H 1 1.932 0.000 . 2 . . . A 42 ILE HG13 . 18706 1 268 . 1 1 24 24 ILE HG21 H 1 0.765 0.000 . 1 . . . A 42 ILE HG21 . 18706 1 269 . 1 1 24 24 ILE HG22 H 1 0.765 0.000 . 1 . . . A 42 ILE HG22 . 18706 1 270 . 1 1 24 24 ILE HG23 H 1 0.765 0.000 . 1 . . . A 42 ILE HG23 . 18706 1 271 . 1 1 24 24 ILE HD11 H 1 0.707 0.000 . 1 . . . A 42 ILE HD11 . 18706 1 272 . 1 1 24 24 ILE HD12 H 1 0.707 0.000 . 1 . . . A 42 ILE HD12 . 18706 1 273 . 1 1 24 24 ILE HD13 H 1 0.707 0.000 . 1 . . . A 42 ILE HD13 . 18706 1 274 . 1 1 24 24 ILE CA C 13 65.166 0.000 . 1 . . . A 42 ILE CA . 18706 1 275 . 1 1 24 24 ILE CB C 13 37.696 0.000 . 1 . . . A 42 ILE CB . 18706 1 276 . 1 1 24 24 ILE CG1 C 13 29.265 0.000 . 1 . . . A 42 ILE CG1 . 18706 1 277 . 1 1 24 24 ILE CG2 C 13 17.316 0.000 . 1 . . . A 42 ILE CG2 . 18706 1 278 . 1 1 24 24 ILE CD1 C 13 13.266 0.000 . 1 . . . A 42 ILE CD1 . 18706 1 279 . 1 1 24 24 ILE N N 15 118.537 0.000 . 1 . . . A 42 ILE N . 18706 1 280 . 1 1 25 25 LEU H H 1 8.149 0.000 . 1 . . . A 43 LEU H . 18706 1 281 . 1 1 25 25 LEU HA H 1 4.005 0.000 . 1 . . . A 43 LEU HA . 18706 1 282 . 1 1 25 25 LEU HB2 H 1 1.472 0.000 . 2 . . . A 43 LEU HB2 . 18706 1 283 . 1 1 25 25 LEU HB3 H 1 2.168 0.000 . 2 . . . A 43 LEU HB3 . 18706 1 284 . 1 1 25 25 LEU HD11 H 1 0.877 0.002 . 2 . . . A 43 LEU HD11 . 18706 1 285 . 1 1 25 25 LEU HD12 H 1 0.877 0.002 . 2 . . . A 43 LEU HD12 . 18706 1 286 . 1 1 25 25 LEU HD13 H 1 0.877 0.002 . 2 . . . A 43 LEU HD13 . 18706 1 287 . 1 1 25 25 LEU HD21 H 1 0.900 0.000 . 2 . . . A 43 LEU HD21 . 18706 1 288 . 1 1 25 25 LEU HD22 H 1 0.900 0.000 . 2 . . . A 43 LEU HD22 . 18706 1 289 . 1 1 25 25 LEU HD23 H 1 0.900 0.000 . 2 . . . A 43 LEU HD23 . 18706 1 290 . 1 1 25 25 LEU CA C 13 58.472 0.000 . 1 . . . A 43 LEU CA . 18706 1 291 . 1 1 25 25 LEU CB C 13 41.942 0.000 . 1 . . . A 43 LEU CB . 18706 1 292 . 1 1 25 25 LEU CG C 13 26.770 0.000 . 1 . . . A 43 LEU CG . 18706 1 293 . 1 1 25 25 LEU CD1 C 13 26.125 0.000 . 1 . . . A 43 LEU CD1 . 18706 1 294 . 1 1 25 25 LEU CD2 C 13 23.323 0.000 . 1 . . . A 43 LEU CD2 . 18706 1 295 . 1 1 25 25 LEU N N 15 118.124 0.000 . 1 . . . A 43 LEU N . 18706 1 296 . 1 1 26 26 ASP H H 1 8.572 0.011 . 1 . . . A 44 ASP H . 18706 1 297 . 1 1 26 26 ASP HA H 1 4.580 0.000 . 1 . . . A 44 ASP HA . 18706 1 298 . 1 1 26 26 ASP HB2 H 1 3.340 0.000 . 2 . . . A 44 ASP HB2 . 18706 1 299 . 1 1 26 26 ASP HB3 H 1 3.079 0.000 . 2 . . . A 44 ASP HB3 . 18706 1 300 . 1 1 26 26 ASP CA C 13 58.165 0.000 . 1 . . . A 44 ASP CA . 18706 1 301 . 1 1 26 26 ASP CB C 13 43.647 0.000 . 1 . . . A 44 ASP CB . 18706 1 302 . 1 1 26 26 ASP N N 15 119.401 0.000 . 1 . . . A 44 ASP N . 18706 1 303 . 1 1 27 27 ARG H H 1 7.962 0.000 . 1 . . . A 45 ARG H . 18706 1 304 . 1 1 27 27 ARG HA H 1 3.954 0.000 . 1 . . . A 45 ARG HA . 18706 1 305 . 1 1 27 27 ARG HB2 H 1 1.464 0.000 . 2 . . . A 45 ARG HB2 . 18706 1 306 . 1 1 27 27 ARG HB3 H 1 1.375 0.000 . 2 . . . A 45 ARG HB3 . 18706 1 307 . 1 1 27 27 ARG HG2 H 1 1.679 0.000 . 2 . . . A 45 ARG HG2 . 18706 1 308 . 1 1 27 27 ARG HG3 H 1 1.792 0.000 . 2 . . . A 45 ARG HG3 . 18706 1 309 . 1 1 27 27 ARG HD2 H 1 3.199 0.000 . 2 . . . A 45 ARG HD2 . 18706 1 310 . 1 1 27 27 ARG HD3 H 1 3.002 0.000 . 2 . . . A 45 ARG HD3 . 18706 1 311 . 1 1 27 27 ARG CA C 13 56.437 0.000 . 1 . . . A 45 ARG CA . 18706 1 312 . 1 1 27 27 ARG CB C 13 29.411 0.000 . 1 . . . A 45 ARG CB . 18706 1 313 . 1 1 27 27 ARG CG C 13 26.601 0.000 . 1 . . . A 45 ARG CG . 18706 1 314 . 1 1 27 27 ARG CD C 13 42.907 0.000 . 1 . . . A 45 ARG CD . 18706 1 315 . 1 1 27 27 ARG N N 15 115.835 0.000 . 1 . . . A 45 ARG N . 18706 1 316 . 1 1 28 28 LEU H H 1 8.047 0.000 . 1 . . . A 46 LEU H . 18706 1 317 . 1 1 28 28 LEU HA H 1 3.952 0.000 . 1 . . . A 46 LEU HA . 18706 1 318 . 1 1 28 28 LEU HB2 H 1 1.381 0.000 . 2 . . . A 46 LEU HB2 . 18706 1 319 . 1 1 28 28 LEU HB3 H 1 0.585 0.000 . 2 . . . A 46 LEU HB3 . 18706 1 320 . 1 1 28 28 LEU HD11 H 1 0.555 0.003 . 2 . . . A 46 LEU HD11 . 18706 1 321 . 1 1 28 28 LEU HD12 H 1 0.555 0.003 . 2 . . . A 46 LEU HD12 . 18706 1 322 . 1 1 28 28 LEU HD13 H 1 0.555 0.003 . 2 . . . A 46 LEU HD13 . 18706 1 323 . 1 1 28 28 LEU HD21 H 1 0.600 0.000 . 2 . . . A 46 LEU HD21 . 18706 1 324 . 1 1 28 28 LEU HD22 H 1 0.600 0.000 . 2 . . . A 46 LEU HD22 . 18706 1 325 . 1 1 28 28 LEU HD23 H 1 0.600 0.000 . 2 . . . A 46 LEU HD23 . 18706 1 326 . 1 1 28 28 LEU CA C 13 56.521 0.000 . 1 . . . A 46 LEU CA . 18706 1 327 . 1 1 28 28 LEU CB C 13 43.024 0.000 . 1 . . . A 46 LEU CB . 18706 1 328 . 1 1 28 28 LEU CG C 13 26.527 0.000 . 1 . . . A 46 LEU CG . 18706 1 329 . 1 1 28 28 LEU CD1 C 13 23.066 0.000 . 1 . . . A 46 LEU CD1 . 18706 1 330 . 1 1 28 28 LEU CD2 C 13 25.783 0.000 . 1 . . . A 46 LEU CD2 . 18706 1 331 . 1 1 28 28 LEU N N 15 114.591 0.000 . 1 . . . A 46 LEU N . 18706 1 332 . 1 1 29 29 PHE H H 1 8.030 0.000 . 1 . . . A 47 PHE H . 18706 1 333 . 1 1 29 29 PHE HA H 1 4.618 0.005 . 1 . . . A 47 PHE HA . 18706 1 334 . 1 1 29 29 PHE HB2 H 1 2.622 0.006 . 1 . . . A 47 PHE HB2 . 18706 1 335 . 1 1 29 29 PHE HB3 H 1 2.622 0.006 . 1 . . . A 47 PHE HB3 . 18706 1 336 . 1 1 29 29 PHE HD1 H 1 7.236 0.003 . 1 . . . A 47 PHE HD1 . 18706 1 337 . 1 1 29 29 PHE HD2 H 1 7.236 0.003 . 1 . . . A 47 PHE HD2 . 18706 1 338 . 1 1 29 29 PHE HE1 H 1 7.121 0.000 . 1 . . . A 47 PHE HE1 . 18706 1 339 . 1 1 29 29 PHE HE2 H 1 7.121 0.000 . 1 . . . A 47 PHE HE2 . 18706 1 340 . 1 1 29 29 PHE HZ H 1 7.065 0.000 . 1 . . . A 47 PHE HZ . 18706 1 341 . 1 1 29 29 PHE CA C 13 59.065 0.000 . 1 . . . A 47 PHE CA . 18706 1 342 . 1 1 29 29 PHE CB C 13 41.119 0.000 . 1 . . . A 47 PHE CB . 18706 1 343 . 1 1 29 29 PHE CD2 C 13 131.954 0.000 . 1 . . . A 47 PHE CD2 . 18706 1 344 . 1 1 29 29 PHE CE2 C 13 130.519 0.000 . 1 . . . A 47 PHE CE2 . 18706 1 345 . 1 1 29 29 PHE CZ C 13 128.695 0.000 . 1 . . . A 47 PHE CZ . 18706 1 346 . 1 1 29 29 PHE N N 15 112.891 0.000 . 1 . . . A 47 PHE N . 18706 1 347 . 1 1 30 30 PHE H H 1 8.300 0.000 . 1 . . . A 48 PHE H . 18706 1 348 . 1 1 30 30 PHE HA H 1 4.893 0.000 . 1 . . . A 48 PHE HA . 18706 1 349 . 1 1 30 30 PHE HB2 H 1 3.349 0.000 . 1 . . . A 48 PHE HB2 . 18706 1 350 . 1 1 30 30 PHE HB3 H 1 3.349 0.000 . 1 . . . A 48 PHE HB3 . 18706 1 351 . 1 1 30 30 PHE HD1 H 1 7.495 0.000 . 1 . . . A 48 PHE HD1 . 18706 1 352 . 1 1 30 30 PHE HD2 H 1 7.495 0.000 . 1 . . . A 48 PHE HD2 . 18706 1 353 . 1 1 30 30 PHE HE1 H 1 7.195 0.000 . 1 . . . A 48 PHE HE1 . 18706 1 354 . 1 1 30 30 PHE HE2 H 1 7.195 0.000 . 1 . . . A 48 PHE HE2 . 18706 1 355 . 1 1 30 30 PHE HZ H 1 7.240 0.000 . 1 . . . A 48 PHE HZ . 18706 1 356 . 1 1 30 30 PHE CA C 13 57.576 0.000 . 1 . . . A 48 PHE CA . 18706 1 357 . 1 1 30 30 PHE CB C 13 39.388 0.000 . 1 . . . A 48 PHE CB . 18706 1 358 . 1 1 30 30 PHE CD2 C 13 132.436 0.000 . 1 . . . A 48 PHE CD2 . 18706 1 359 . 1 1 30 30 PHE CE2 C 13 130.480 0.000 . 1 . . . A 48 PHE CE2 . 18706 1 360 . 1 1 30 30 PHE CZ C 13 130.722 0.000 . 1 . . . A 48 PHE CZ . 18706 1 361 . 1 1 30 30 PHE N N 15 118.885 0.000 . 1 . . . A 48 PHE N . 18706 1 362 . 1 1 31 31 LYS H H 1 7.581 0.000 . 1 . . . A 49 LYS H . 18706 1 363 . 1 1 31 31 LYS HA H 1 4.093 0.000 . 1 . . . A 49 LYS HA . 18706 1 364 . 1 1 31 31 LYS HB2 H 1 1.790 0.000 . 1 . . . A 49 LYS HB2 . 18706 1 365 . 1 1 31 31 LYS HB3 H 1 1.790 0.000 . 1 . . . A 49 LYS HB3 . 18706 1 366 . 1 1 31 31 LYS HG2 H 1 1.389 0.000 . 1 . . . A 49 LYS HG2 . 18706 1 367 . 1 1 31 31 LYS HG3 H 1 1.390 0.000 . 1 . . . A 49 LYS HG3 . 18706 1 368 . 1 1 31 31 LYS HD2 H 1 1.672 0.000 . 2 . . . A 49 LYS HD2 . 18706 1 369 . 1 1 31 31 LYS HD3 H 1 1.674 0.000 . 2 . . . A 49 LYS HD3 . 18706 1 370 . 1 1 31 31 LYS HE2 H 1 2.983 0.000 . 1 . . . A 49 LYS HE2 . 18706 1 371 . 1 1 31 31 LYS HE3 H 1 2.984 0.000 . 1 . . . A 49 LYS HE3 . 18706 1 372 . 1 1 31 31 LYS CA C 13 58.338 0.000 . 1 . . . A 49 LYS CA . 18706 1 373 . 1 1 31 31 LYS CB C 13 33.587 0.000 . 1 . . . A 49 LYS CB . 18706 1 374 . 1 1 31 31 LYS CG C 13 24.978 0.000 . 1 . . . A 49 LYS CG . 18706 1 375 . 1 1 31 31 LYS CD C 13 29.374 0.000 . 1 . . . A 49 LYS CD . 18706 1 376 . 1 1 31 31 LYS CE C 13 42.254 0.000 . 1 . . . A 49 LYS CE . 18706 1 377 . 1 1 31 31 LYS N N 15 126.053 0.000 . 1 . . . A 49 LYS N . 18706 1 stop_ save_