data_25591 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25591 _Entry.Title ; Solid-state NMR structure of Vpu ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-05-01 _Entry.Accession_date 2015-05-01 _Entry.Last_release_date 2015-09-28 _Entry.Original_release_date 2015-09-28 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLID-STATE _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 H. Zhang . . . . 25591 2 E. Lin . C. . . 25591 3 Y. Tian . . . . 25591 4 B. Das . B. . . 25591 5 S. Opella . J. . . 25591 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' . 25591 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'alpha helix' . 25591 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25591 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 112 25591 '15N chemical shifts' 47 25591 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 . . 2016-08-24 2015-05-01 update BMRB 'update entry citation' 25591 1 . . 2015-09-28 2015-05-01 original author 'original release' 25591 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25592 'Vpu cytoplasmic domain' 25591 PDB 2N28 'BMRB Entry Tracking System' 25591 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 25591 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26362058 _Citation.Full_citation . _Citation.Title ; Structural determination of virus protein U from HIV-1 by NMR in membrane environments ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta' _Citation.Journal_name_full . _Citation.Journal_volume 1848 _Citation.Journal_issue 11 _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 3007 _Citation.Page_last 3018 _Citation.Year 2015 _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 H. Zhang . . . . 25591 1 2 E. Lin . C. . . 25591 1 3 Y. Tian . . . . 25591 1 4 B. Das . B. . . 25591 1 5 S. Opella . J. . . 25591 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25591 _Assembly.ID 1 _Assembly.Name 'Vpu from HIV-1' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 'HIV-1 Virus protein U' 1 $HIV-1_Virus_protein_U A . yes native no no . . . 25591 1 2 4-(TRIFLUOROMETHYL)ANILINE 2 $entity_ANI B . no native no no . . . 25591 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HIV-1_Virus_protein_U _Entity.Sf_category entity _Entity.Sf_framecode HIV-1_Virus_protein_U _Entity.Entry_ID 25591 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name HIV-1_Virus_protein_U _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MQPIQIAIVALVVAIIIAIV VWSIVIIEYRKILRQRKIDR LIDRLIERAEDSGNESEGEI SALVELGVELGHHAPWDVDD L ; _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 81 _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 9147.735 _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 1 MET . 25591 1 2 2 GLN . 25591 1 3 3 PRO . 25591 1 4 4 ILE . 25591 1 5 5 GLN . 25591 1 6 6 ILE . 25591 1 7 7 ALA . 25591 1 8 8 ILE . 25591 1 9 9 VAL . 25591 1 10 10 ALA . 25591 1 11 11 LEU . 25591 1 12 12 VAL . 25591 1 13 13 VAL . 25591 1 14 14 ALA . 25591 1 15 15 ILE . 25591 1 16 16 ILE . 25591 1 17 17 ILE . 25591 1 18 18 ALA . 25591 1 19 19 ILE . 25591 1 20 20 VAL . 25591 1 21 21 VAL . 25591 1 22 22 TRP . 25591 1 23 23 SER . 25591 1 24 24 ILE . 25591 1 25 25 VAL . 25591 1 26 26 ILE . 25591 1 27 27 ILE . 25591 1 28 28 GLU . 25591 1 29 29 TYR . 25591 1 30 30 ARG . 25591 1 31 31 LYS . 25591 1 32 32 ILE . 25591 1 33 33 LEU . 25591 1 34 34 ARG . 25591 1 35 35 GLN . 25591 1 36 36 ARG . 25591 1 37 37 LYS . 25591 1 38 38 ILE . 25591 1 39 39 ASP . 25591 1 40 40 ARG . 25591 1 41 41 LEU . 25591 1 42 42 ILE . 25591 1 43 43 ASP . 25591 1 44 44 ARG . 25591 1 45 45 LEU . 25591 1 46 46 ILE . 25591 1 47 47 GLU . 25591 1 48 48 ARG . 25591 1 49 49 ALA . 25591 1 50 50 GLU . 25591 1 51 51 ASP . 25591 1 52 52 SER . 25591 1 53 53 GLY . 25591 1 54 54 ASN . 25591 1 55 55 GLU . 25591 1 56 56 SER . 25591 1 57 57 GLU . 25591 1 58 58 GLY . 25591 1 59 59 GLU . 25591 1 60 60 ILE . 25591 1 61 61 SER . 25591 1 62 62 ALA . 25591 1 63 63 LEU . 25591 1 64 64 VAL . 25591 1 65 65 GLU . 25591 1 66 66 LEU . 25591 1 67 67 GLY . 25591 1 68 68 VAL . 25591 1 69 69 GLU . 25591 1 70 70 LEU . 25591 1 71 71 GLY . 25591 1 72 72 HIS . 25591 1 73 73 HIS . 25591 1 74 74 ALA . 25591 1 75 75 PRO . 25591 1 76 76 TRP . 25591 1 77 77 ASP . 25591 1 78 78 VAL . 25591 1 79 79 ASP . 25591 1 80 80 ASP . 25591 1 81 81 LEU . 25591 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 . MET 1 1 25591 1 . GLN 2 2 25591 1 . PRO 3 3 25591 1 . ILE 4 4 25591 1 . GLN 5 5 25591 1 . ILE 6 6 25591 1 . ALA 7 7 25591 1 . ILE 8 8 25591 1 . VAL 9 9 25591 1 . ALA 10 10 25591 1 . LEU 11 11 25591 1 . VAL 12 12 25591 1 . VAL 13 13 25591 1 . ALA 14 14 25591 1 . ILE 15 15 25591 1 . ILE 16 16 25591 1 . ILE 17 17 25591 1 . ALA 18 18 25591 1 . ILE 19 19 25591 1 . VAL 20 20 25591 1 . VAL 21 21 25591 1 . TRP 22 22 25591 1 . SER 23 23 25591 1 . ILE 24 24 25591 1 . VAL 25 25 25591 1 . ILE 26 26 25591 1 . ILE 27 27 25591 1 . GLU 28 28 25591 1 . TYR 29 29 25591 1 . ARG 30 30 25591 1 . LYS 31 31 25591 1 . ILE 32 32 25591 1 . LEU 33 33 25591 1 . ARG 34 34 25591 1 . GLN 35 35 25591 1 . ARG 36 36 25591 1 . LYS 37 37 25591 1 . ILE 38 38 25591 1 . ASP 39 39 25591 1 . ARG 40 40 25591 1 . LEU 41 41 25591 1 . ILE 42 42 25591 1 . ASP 43 43 25591 1 . ARG 44 44 25591 1 . LEU 45 45 25591 1 . ILE 46 46 25591 1 . GLU 47 47 25591 1 . ARG 48 48 25591 1 . ALA 49 49 25591 1 . GLU 50 50 25591 1 . ASP 51 51 25591 1 . SER 52 52 25591 1 . GLY 53 53 25591 1 . ASN 54 54 25591 1 . GLU 55 55 25591 1 . SER 56 56 25591 1 . GLU 57 57 25591 1 . GLY 58 58 25591 1 . GLU 59 59 25591 1 . ILE 60 60 25591 1 . SER 61 61 25591 1 . ALA 62 62 25591 1 . LEU 63 63 25591 1 . VAL 64 64 25591 1 . GLU 65 65 25591 1 . LEU 66 66 25591 1 . GLY 67 67 25591 1 . VAL 68 68 25591 1 . GLU 69 69 25591 1 . LEU 70 70 25591 1 . GLY 71 71 25591 1 . HIS 72 72 25591 1 . HIS 73 73 25591 1 . ALA 74 74 25591 1 . PRO 75 75 25591 1 . TRP 76 76 25591 1 . ASP 77 77 25591 1 . VAL 78 78 25591 1 . ASP 79 79 25591 1 . ASP 80 80 25591 1 . LEU 81 81 25591 1 stop_ save_ save_entity_ANI _Entity.Sf_category entity _Entity.Sf_framecode entity_ANI _Entity.Entry_ID 25591 _Entity.ID 2 _Entity.BMRB_code ANI _Entity.Name 4-(trifluoromethyl)aniline _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 ANI _Entity.Nonpolymer_comp_label $chem_comp_ANI _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 161.124 _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 4-(trifluoromethyl)aniline BMRB 25591 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 4-(trifluoromethyl)aniline BMRB 25591 2 ANI 'Three letter code' 25591 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 ANI $chem_comp_ANI 25591 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 25591 _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_Virus_protein_U . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 25591 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 25591 _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_Virus_protein_U . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli C41 . . . . . pET31b+ . . . 25591 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ANI _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ANI _Chem_comp.Entry_ID 25591 _Chem_comp.ID ANI _Chem_comp.Provenance PDB _Chem_comp.Name 4-(trifluoromethyl)aniline _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ANI _Chem_comp.PDB_code ANI _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 ANI _Chem_comp.Number_atoms_all 17 _Chem_comp.Number_atoms_nh 11 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C7H6F3N/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H,11H2 _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 'C7 H6 F3 N' _Chem_comp.Formula_weight 161.124 _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 1ELE _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 FC(F)(F)c1ccc(N)cc1 SMILES ACDLabs 12.01 25591 ANI InChI=1S/C7H6F3N/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H,11H2 InChI InChI 1.03 25591 ANI Nc1ccc(cc1)C(F)(F)F SMILES CACTVS 3.370 25591 ANI Nc1ccc(cc1)C(F)(F)F SMILES_CANONICAL CACTVS 3.370 25591 ANI ODGIMMLDVSWADK-UHFFFAOYSA-N InChIKey InChI 1.03 25591 ANI c1cc(ccc1C(F)(F)F)N SMILES 'OpenEye OEToolkits' 1.7.0 25591 ANI c1cc(ccc1C(F)(F)F)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 25591 ANI 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 4-(trifluoromethyl)aniline 'SYSTEMATIC NAME' ACDLabs 12.01 25591 ANI 4-(trifluoromethyl)aniline 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 25591 ANI 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 N N N N . N . . N 0 . . . 1 no no . . . . 36.339 . 19.208 . 37.808 . 3.902 0.000 0.001 1 . 25591 ANI C1 C1 C1 C1 . C . . N 0 . . . 1 yes no . . . . 36.000 . 18.237 . 38.690 . 2.505 -0.000 0.001 2 . 25591 ANI C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 35.385 . 18.637 . 39.861 . 1.809 1.202 -0.001 3 . 25591 ANI C3 C3 C3 C3 . C . . N 0 . . . 1 yes no . . . . 35.057 . 17.724 . 40.823 . 0.428 1.199 -0.001 4 . 25591 ANI C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 35.342 . 16.372 . 40.636 . -0.262 0.000 0.000 5 . 25591 ANI C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 35.950 . 15.968 . 39.450 . 0.428 -1.199 0.002 6 . 25591 ANI C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 36.275 . 16.888 . 38.489 . 1.809 -1.202 -0.003 7 . 25591 ANI C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 35.037 . 15.326 . 41.780 . -1.769 -0.000 0.000 8 . 25591 ANI F1 F1 F1 F1 . F . . N 0 . . . 1 no no . . . . 35.418 . 14.014 . 41.614 . -2.235 -0.001 -1.319 9 . 25591 ANI F2 F2 F2 F2 . F . . N 0 . . . 1 no no . . . . 35.650 . 15.727 . 42.894 . -2.235 -1.142 0.661 10 . 25591 ANI F3 F3 F3 F3 . F . . N 0 . . . 1 no no . . . . 33.733 . 15.316 . 42.082 . -2.235 1.143 0.659 11 . 25591 ANI HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 36.773 . 18.795 . 37.007 . 4.387 0.840 -0.000 12 . 25591 ANI HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no yes . . . . 35.517 . 19.702 . 37.524 . 4.387 -0.840 0.006 13 . 25591 ANI H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 35.161 . 19.682 . 40.017 . 2.347 2.138 -0.001 14 . 25591 ANI H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 34.575 . 18.051 . 41.732 . -0.114 2.133 -0.002 15 . 25591 ANI H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 36.167 . 14.923 . 39.287 . -0.114 -2.133 0.002 16 . 25591 ANI H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 36.746 . 16.565 . 37.572 . 2.347 -2.138 -0.007 17 . 25591 ANI 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 N C1 no N 1 . 25591 ANI 2 . SING N HN1 no N 2 . 25591 ANI 3 . SING N HN2 no N 3 . 25591 ANI 4 . DOUB C1 C2 yes N 4 . 25591 ANI 5 . SING C1 C6 yes N 5 . 25591 ANI 6 . SING C2 C3 yes N 6 . 25591 ANI 7 . SING C2 H2 no N 7 . 25591 ANI 8 . DOUB C3 C4 yes N 8 . 25591 ANI 9 . SING C3 H3 no N 9 . 25591 ANI 10 . SING C4 C5 yes N 10 . 25591 ANI 11 . SING C4 C7 no N 11 . 25591 ANI 12 . DOUB C5 C6 yes N 12 . 25591 ANI 13 . SING C5 H5 no N 13 . 25591 ANI 14 . SING C6 H6 no N 14 . 25591 ANI 15 . SING C7 F1 no N 15 . 25591 ANI 16 . SING C7 F2 no N 16 . 25591 ANI 17 . SING C7 F3 no N 17 . 25591 ANI stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Sample.Sf_category sample _Sample.Sf_framecode sample _Sample.Entry_ID 25591 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'DMPC proteoliposomes' _Sample.Aggregate_sample_number . _Sample.Solvent_system 100%H2O _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 Virus protein U' '[U-100% 13C; U-100% 15N]' . . 1 $HIV-1_Virus_protein_U . . 8.5 . . mM . . . . 25591 1 2 H20 'natural abundance' . . . . . . 100 . . % . . . . 25591 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 25591 _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' 20 . mM 25591 1 pH 7.3 . pH 25591 1 pressure 1 . atm 25591 1 temperature 298 . K 25591 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 25591 _Software.ID 1 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger A. T. et.al.' . . 25591 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25591 1 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 25591 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 25591 _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 . 700 . 1 $citations 25591 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 25591 _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_13C/13C_PDSD no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . . $spectrometer_1 . . . . . . . . . . . . . . . . 25591 1 2 2D_13C/15N_HETCOR no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . . $spectrometer_1 . . . . . . . . . . . . . . . . 25591 1 3 2D_13C/13C_TOBSY no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . . $spectrometer_1 . . . . . . . . . . . . . . . . 25591 1 4 2D_13C-1H_DC/13C_SLF no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . . $spectrometer_1 . . . . . . . . . . . . . . . . 25591 1 5 2D_15N-1H_DC/13C_SLF no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . . $spectrometer_1 . . . . . . . . . . . . . . . . 25591 1 6 3D_15N/13CA/13C no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . . $spectrometer_1 . . . . . . . . . . . . . . . . 25591 1 7 3D_15N/13C'/13C no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . . $spectrometer_1 . . . . . . . . . . . . . . . . 25591 1 8 3D_1H-15N_DC/15N/13CA_SLF no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . . $spectrometer_1 . . . . . . . . . . . . . . . . 25591 1 9 3D_1H-13C_DC/15N/13CA_SLF no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . . $spectrometer_1 . . . . . . . . . . . . . . . . 25591 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 25591 _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 adamantane 'methyl carbons' . . . . ppm 40.5 external direct 1 . . . . . 25591 1 H 1 water protons . . . . ppm 4.7 external direct 1 . . . . . 25591 1 N 15 TMS nitrogen . . . . ppm 26.8 external direct 1 . . . . . 25591 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 25591 _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 1 2D_13C/13C_PDSD . . . 25591 1 2 2D_13C/15N_HETCOR . . . 25591 1 3 2D_13C/13C_TOBSY . . . 25591 1 6 3D_15N/13CA/13C . . . 25591 1 7 3D_15N/13C'/13C . . . 25591 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 3 3 PRO CB C 13 30.902 . . . . . . A 3 PRO CB . 25591 1 2 . 1 1 3 3 PRO CG C 13 26.399 . . . . . . A 3 PRO CG . 25591 1 3 . 1 1 3 3 PRO CD C 13 49.527 . . . . . . A 3 PRO CD . 25591 1 4 . 1 1 8 8 ILE C C 13 175.900 . . . . . . A 8 ILE C . 25591 1 5 . 1 1 8 8 ILE CA C 13 65.300 . . . . . . A 8 ILE CA . 25591 1 6 . 1 1 8 8 ILE N N 15 119.520 . . . . . . A 8 ILE N . 25591 1 7 . 1 1 9 9 VAL C C 13 176.692 . . . . . . A 9 VAL C . 25591 1 8 . 1 1 9 9 VAL CA C 13 66.804 . . . . . . A 9 VAL CA . 25591 1 9 . 1 1 9 9 VAL N N 15 119.926 . . . . . . A 9 VAL N . 25591 1 10 . 1 1 10 10 ALA C C 13 175.619 . . . . . . A 10 ALA C . 25591 1 11 . 1 1 10 10 ALA CA C 13 55.394 . . . . . . A 10 ALA CA . 25591 1 12 . 1 1 10 10 ALA N N 15 116.535 . . . . . . A 10 ALA N . 25591 1 13 . 1 1 11 11 LEU C C 13 176.154 . . . . . . A 11 LEU C . 25591 1 14 . 1 1 11 11 LEU CA C 13 58.530 . . . . . . A 11 LEU CA . 25591 1 15 . 1 1 11 11 LEU N N 15 119.255 . . . . . . A 11 LEU N . 25591 1 16 . 1 1 12 12 VAL C C 13 175.682 . . . . . . A 12 VAL C . 25591 1 17 . 1 1 12 12 VAL CA C 13 66.768 . . . . . . A 12 VAL CA . 25591 1 18 . 1 1 12 12 VAL N N 15 119.700 . . . . . . A 12 VAL N . 25591 1 19 . 1 1 13 13 VAL C C 13 175.573 . . . . . . A 13 VAL C . 25591 1 20 . 1 1 13 13 VAL CA C 13 66.658 . . . . . . A 13 VAL CA . 25591 1 21 . 1 1 13 13 VAL N N 15 120.637 . . . . . . A 13 VAL N . 25591 1 22 . 1 1 14 14 ALA C C 13 176.031 . . . . . . A 14 ALA C . 25591 1 23 . 1 1 14 14 ALA CA C 13 54.521 . . . . . . A 14 ALA CA . 25591 1 24 . 1 1 14 14 ALA N N 15 121.480 . . . . . . A 14 ALA N . 25591 1 25 . 1 1 15 15 ILE C C 13 177.003 . . . . . . A 15 ILE C . 25591 1 26 . 1 1 15 15 ILE CA C 13 64.645 . . . . . . A 15 ILE CA . 25591 1 27 . 1 1 15 15 ILE N N 15 115.912 . . . . . . A 15 ILE N . 25591 1 28 . 1 1 16 16 ILE C C 13 176.090 . . . . . . A 16 ILE C . 25591 1 29 . 1 1 16 16 ILE CA C 13 65.285 . . . . . . A 16 ILE CA . 25591 1 30 . 1 1 16 16 ILE N N 15 122.123 . . . . . . A 16 ILE N . 25591 1 31 . 1 1 17 17 ILE C C 13 176.144 . . . . . . A 17 ILE C . 25591 1 32 . 1 1 17 17 ILE CA C 13 65.051 . . . . . . A 17 ILE CA . 25591 1 33 . 1 1 17 17 ILE N N 15 121.840 . . . . . . A 17 ILE N . 25591 1 34 . 1 1 18 18 ALA C C 13 177.067 . . . . . . A 18 ALA C . 25591 1 35 . 1 1 18 18 ALA CA C 13 54.311 . . . . . . A 18 ALA CA . 25591 1 36 . 1 1 18 18 ALA N N 15 121.435 . . . . . . A 18 ALA N . 25591 1 37 . 1 1 19 19 ILE C C 13 177.118 . . . . . . A 19 ILE C . 25591 1 38 . 1 1 19 19 ILE CA C 13 64.605 . . . . . . A 19 ILE CA . 25591 1 39 . 1 1 19 19 ILE N N 15 121.083 . . . . . . A 19 ILE N . 25591 1 40 . 1 1 20 20 VAL C C 13 175.871 . . . . . . A 20 VAL C . 25591 1 41 . 1 1 20 20 VAL CA C 13 66.736 . . . . . . A 20 VAL CA . 25591 1 42 . 1 1 20 20 VAL N N 15 122.700 . . . . . . A 20 VAL N . 25591 1 43 . 1 1 21 21 VAL C C 13 175.668 . . . . . . A 21 VAL C . 25591 1 44 . 1 1 21 21 VAL CA C 13 66.559 . . . . . . A 21 VAL CA . 25591 1 45 . 1 1 21 21 VAL N N 15 120.200 . . . . . . A 21 VAL N . 25591 1 46 . 1 1 22 22 TRP C C 13 177.266 . . . . . . A 22 TRP C . 25591 1 47 . 1 1 22 22 TRP CA C 13 56.538 . . . . . . A 22 TRP CA . 25591 1 48 . 1 1 22 22 TRP N N 15 121.450 . . . . . . A 22 TRP N . 25591 1 49 . 1 1 23 23 SER C C 13 177.2 . . . . . . A 23 SER C . 25591 1 50 . 1 1 23 23 SER CA C 13 58.188 . . . . . . A 23 SER CA . 25591 1 51 . 1 1 23 23 SER CB C 13 61.7 . . . . . . A 23 SER CB . 25591 1 52 . 1 1 23 23 SER N N 15 118.800 . . . . . . A 23 SER N . 25591 1 53 . 1 1 24 24 ILE C C 13 176.090 . . . . . . A 24 ILE C . 25591 1 54 . 1 1 24 24 ILE CA C 13 64.400 . . . . . . A 24 ILE CA . 25591 1 55 . 1 1 24 24 ILE N N 15 121.100 . . . . . . A 24 ILE N . 25591 1 56 . 1 1 25 25 VAL C C 13 176.590 . . . . . . A 25 VAL C . 25591 1 57 . 1 1 25 25 VAL CA C 13 66.956 . . . . . . A 25 VAL CA . 25591 1 58 . 1 1 25 25 VAL N N 15 121.100 . . . . . . A 25 VAL N . 25591 1 59 . 1 1 26 26 ILE C C 13 176.027 . . . . . . A 26 ILE C . 25591 1 60 . 1 1 26 26 ILE CA C 13 64.538 . . . . . . A 26 ILE CA . 25591 1 61 . 1 1 26 26 ILE N N 15 120.787 . . . . . . A 26 ILE N . 25591 1 62 . 1 1 27 27 ILE C C 13 175.745 . . . . . . A 27 ILE C . 25591 1 63 . 1 1 27 27 ILE CA C 13 66.557 . . . . . . A 27 ILE CA . 25591 1 64 . 1 1 27 27 ILE N N 15 122.037 . . . . . . A 27 ILE N . 25591 1 65 . 1 1 29 29 TYR CA C 13 58.112 . . . . . . A 29 TYR CA . 25591 1 66 . 1 1 29 29 TYR CB C 13 38.239 . . . . . . A 29 TYR CB . 25591 1 67 . 1 1 35 35 GLN C C 13 174.683 . . . . . . A 35 GLN C . 25591 1 68 . 1 1 35 35 GLN CA C 13 60.808 . . . . . . A 35 GLN CA . 25591 1 69 . 1 1 35 35 GLN N N 15 120.836 . . . . . . A 35 GLN N . 25591 1 70 . 1 1 36 36 ARG C C 13 177.826 . . . . . . A 36 ARG C . 25591 1 71 . 1 1 36 36 ARG CA C 13 60.340 . . . . . . A 36 ARG CA . 25591 1 72 . 1 1 36 36 ARG N N 15 116.758 . . . . . . A 36 ARG N . 25591 1 73 . 1 1 37 37 LYS C C 13 174.027 . . . . . . A 37 LYS C . 25591 1 74 . 1 1 37 37 LYS CA C 13 60.808 . . . . . . A 37 LYS CA . 25591 1 75 . 1 1 37 37 LYS N N 15 120.935 . . . . . . A 37 LYS N . 25591 1 76 . 1 1 38 38 ILE C C 13 176.314 . . . . . . A 38 ILE C . 25591 1 77 . 1 1 38 38 ILE CA C 13 63.387 . . . . . . A 38 ILE CA . 25591 1 78 . 1 1 38 38 ILE N N 15 118.101 . . . . . . A 38 ILE N . 25591 1 79 . 1 1 39 39 ASP C C 13 176.811 . . . . . . A 39 ASP C . 25591 1 80 . 1 1 39 39 ASP CA C 13 56.438 . . . . . . A 39 ASP CA . 25591 1 81 . 1 1 39 39 ASP N N 15 119.195 . . . . . . A 39 ASP N . 25591 1 82 . 1 1 40 40 ARG C C 13 177.050 . . . . . . A 40 ARG C . 25591 1 83 . 1 1 40 40 ARG CA C 13 54.797 . . . . . . A 40 ARG CA . 25591 1 84 . 1 1 40 40 ARG N N 15 121.631 . . . . . . A 40 ARG N . 25591 1 85 . 1 1 41 41 LEU C C 13 177.620 . . . . . . A 41 LEU C . 25591 1 86 . 1 1 41 41 LEU CA C 13 58.250 . . . . . . A 41 LEU CA . 25591 1 87 . 1 1 41 41 LEU N N 15 118.817 . . . . . . A 41 LEU N . 25591 1 88 . 1 1 42 42 ILE C C 13 176.632 . . . . . . A 42 ILE C . 25591 1 89 . 1 1 42 42 ILE CA C 13 63.420 . . . . . . A 42 ILE CA . 25591 1 90 . 1 1 42 42 ILE N N 15 118.200 . . . . . . A 42 ILE N . 25591 1 91 . 1 1 43 43 ASP C C 13 176.545 . . . . . . A 43 ASP C . 25591 1 92 . 1 1 43 43 ASP CA C 13 56.964 . . . . . . A 43 ASP CA . 25591 1 93 . 1 1 43 43 ASP N N 15 119.593 . . . . . . A 43 ASP N . 25591 1 94 . 1 1 44 44 ARG C C 13 176.968 . . . . . . A 44 ARG C . 25591 1 95 . 1 1 44 44 ARG CA C 13 57.078 . . . . . . A 44 ARG CA . 25591 1 96 . 1 1 44 44 ARG N N 15 121.763 . . . . . . A 44 ARG N . 25591 1 97 . 1 1 45 45 LEU C C 13 175.880 . . . . . . A 45 LEU C . 25591 1 98 . 1 1 45 45 LEU CA C 13 57.781 . . . . . . A 45 LEU CA . 25591 1 99 . 1 1 45 45 LEU N N 15 120.347 . . . . . . A 45 LEU N . 25591 1 100 . 1 1 46 46 ILE C C 13 175.966 . . . . . . A 46 ILE C . 25591 1 101 . 1 1 46 46 ILE CA C 13 65.047 . . . . . . A 46 ILE CA . 25591 1 102 . 1 1 46 46 ILE N N 15 119.068 . . . . . . A 46 ILE N . 25591 1 103 . 1 1 47 47 GLU C C 13 177.285 . . . . . . A 47 GLU C . 25591 1 104 . 1 1 47 47 GLU CA C 13 60.116 . . . . . . A 47 GLU CA . 25591 1 105 . 1 1 47 47 GLU N N 15 122.353 . . . . . . A 47 GLU N . 25591 1 106 . 1 1 48 48 ARG C C 13 176.833 . . . . . . A 48 ARG C . 25591 1 107 . 1 1 48 48 ARG CA C 13 56.980 . . . . . . A 48 ARG CA . 25591 1 108 . 1 1 48 48 ARG N N 15 122.479 . . . . . . A 48 ARG N . 25591 1 109 . 1 1 49 49 ALA C C 13 176.568 . . . . . . A 49 ALA C . 25591 1 110 . 1 1 49 49 ALA CA C 13 51.013 . . . . . . A 49 ALA CA . 25591 1 111 . 1 1 49 49 ALA N N 15 122.914 . . . . . . A 49 ALA N . 25591 1 112 . 1 1 54 54 ASN CA C 13 53.717 . . . . . . A 54 ASN CA . 25591 1 113 . 1 1 54 54 ASN CB C 13 40.329 . . . . . . A 54 ASN CB . 25591 1 114 . 1 1 59 59 GLU C C 13 177.278 . . . . . . A 59 GLU C . 25591 1 115 . 1 1 59 59 GLU CA C 13 58.989 . . . . . . A 59 GLU CA . 25591 1 116 . 1 1 59 59 GLU N N 15 117.568 . . . . . . A 59 GLU N . 25591 1 117 . 1 1 60 60 ILE C C 13 176.013 . . . . . . A 60 ILE C . 25591 1 118 . 1 1 60 60 ILE CA C 13 65.552 . . . . . . A 60 ILE CA . 25591 1 119 . 1 1 60 60 ILE N N 15 119.074 . . . . . . A 60 ILE N . 25591 1 120 . 1 1 61 61 SER C C 13 175.872 . . . . . . A 61 SER C . 25591 1 121 . 1 1 61 61 SER CA C 13 58.051 . . . . . . A 61 SER CA . 25591 1 122 . 1 1 61 61 SER N N 15 117.317 . . . . . . A 61 SER N . 25591 1 123 . 1 1 62 62 ALA C C 13 175.952 . . . . . . A 62 ALA C . 25591 1 124 . 1 1 62 62 ALA CA C 13 53.832 . . . . . . A 62 ALA CA . 25591 1 125 . 1 1 62 62 ALA N N 15 120.229 . . . . . . A 62 ALA N . 25591 1 126 . 1 1 63 63 LEU C C 13 176.977 . . . . . . A 63 LEU C . 25591 1 127 . 1 1 63 63 LEU CA C 13 56.645 . . . . . . A 63 LEU CA . 25591 1 128 . 1 1 63 63 LEU N N 15 115.860 . . . . . . A 63 LEU N . 25591 1 129 . 1 1 64 64 VAL C C 13 176.856 . . . . . . A 64 VAL C . 25591 1 130 . 1 1 64 64 VAL CA C 13 66.957 . . . . . . A 64 VAL CA . 25591 1 131 . 1 1 64 64 VAL N N 15 119.727 . . . . . . A 64 VAL N . 25591 1 132 . 1 1 65 65 GLU C C 13 176.495 . . . . . . A 65 GLU C . 25591 1 133 . 1 1 65 65 GLU CA C 13 58.284 . . . . . . A 65 GLU CA . 25591 1 134 . 1 1 65 65 GLU N N 15 118.472 . . . . . . A 65 GLU N . 25591 1 135 . 1 1 66 66 LEU C C 13 175.973 . . . . . . A 66 LEU C . 25591 1 136 . 1 1 66 66 LEU CA C 13 58.050 . . . . . . A 66 LEU CA . 25591 1 137 . 1 1 66 66 LEU N N 15 115.810 . . . . . . A 66 LEU N . 25591 1 138 . 1 1 67 67 GLY C C 13 173.834 . . . . . . A 67 GLY C . 25591 1 139 . 1 1 67 67 GLY CA C 13 46.512 . . . . . . A 67 GLY CA . 25591 1 140 . 1 1 67 67 GLY N N 15 103.047 . . . . . . A 67 GLY N . 25591 1 141 . 1 1 68 68 VAL C C 13 175.661 . . . . . . A 68 VAL C . 25591 1 142 . 1 1 68 68 VAL CA C 13 66.439 . . . . . . A 68 VAL CA . 25591 1 143 . 1 1 68 68 VAL N N 15 115.548 . . . . . . A 68 VAL N . 25591 1 144 . 1 1 69 69 GLU C C 13 176.010 . . . . . . A 69 GLU C . 25591 1 145 . 1 1 69 69 GLU CA C 13 59.421 . . . . . . A 69 GLU CA . 25591 1 146 . 1 1 69 69 GLU N N 15 120.236 . . . . . . A 69 GLU N . 25591 1 147 . 1 1 70 70 LEU C C 13 174.019 . . . . . . A 70 LEU C . 25591 1 148 . 1 1 70 70 LEU CA C 13 60.036 . . . . . . A 70 LEU CA . 25591 1 149 . 1 1 70 70 LEU N N 15 125.548 . . . . . . A 70 LEU N . 25591 1 150 . 1 1 76 76 TRP CA C 13 56.523 . . . . . . A 76 TRP CA . 25591 1 151 . 1 1 76 76 TRP CB C 13 31.759 . . . . . . A 76 TRP CB . 25591 1 152 . 1 1 76 76 TRP CE3 C 13 119.152 . . . . . . A 76 TRP CE3 . 25591 1 153 . 1 1 78 78 VAL CA C 13 62.478 . . . . . . A 78 VAL CA . 25591 1 154 . 1 1 78 78 VAL CB C 13 31.056 . . . . . . A 78 VAL CB . 25591 1 155 . 1 1 81 81 LEU CA C 13 55.522 . . . . . . A 81 LEU CA . 25591 1 156 . 1 1 81 81 LEU CB C 13 41.619 . . . . . . A 81 LEU CB . 25591 1 157 . 1 1 81 81 LEU CG C 13 26.022 . . . . . . A 81 LEU CG . 25591 1 158 . 1 1 81 81 LEU CD1 C 13 23.819 . . . . . . A 81 LEU CD1 . 25591 1 159 . 1 1 81 81 LEU CD2 C 13 22.684 . . . . . . A 81 LEU CD2 . 25591 1 stop_ save_