data_30076 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30076 _Entry.Title ; Domain 4 Segment 6 of voltage-gated sodium channel Nav1.4 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-05-05 _Entry.Accession_date 2016-05-05 _Entry.Last_release_date 2016-05-26 _Entry.Original_release_date 2016-05-26 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1.2.6 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLID-STATE _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Ai Niitsu A. . . . 30076 2 Ayako Egawa A. . . . 30076 3 Keisuke Ikeda K. . . . 30076 4 Kazuo Tachibana K. . . . 30076 5 Toshimichi Fujiwara T. . . . 30076 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'METAL BINDING PROTEIN' . 30076 alpha-helix . 30076 'protein fragment' . 30076 transmembrane . 30076 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30076 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 111 30076 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 . . 2019-07-19 2016-05-05 update BMRB 'update entry citation' 30076 1 . . 2017-05-15 2016-05-05 original author 'original release' 30076 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5JR0 'BMRB Entry Tracking System' 30076 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30076 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30389410 _Citation.Full_citation . _Citation.Title ; Veratridine binding to a transmembrane helix of sodium channel Na ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Bioorg. Med. Chem.' _Citation.Journal_name_full 'Bioorganic & medicinal chemistry' _Citation.Journal_volume 26 _Citation.Journal_issue 21 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1464-3391 _Citation.Journal_CSD 0353 _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 5644 _Citation.Page_last 5653 _Citation.Year 2018 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Ai Niitsu A. . . . 30076 1 2 Ayako Egawa A. . . . 30076 1 3 Keisuke Ikeda K. . . . 30076 1 4 Kazuo Tachibana K. . . . 30076 1 5 Toshimichi Fujiwara T. . . . 30076 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30076 _Assembly.ID 1 _Assembly.Name 'Sodium channel protein type 4 subunit alpha' _Assembly.BMRB_code . _Assembly.Number_of_components . _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 entity_1 1 $entity_1 A A yes . . . . . . 30076 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30076 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Sodium channel protein type 4 subunit alpha' _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 ; KKKGICFFCSYIIISFLIVV NMYIAIILENFKKKX ; _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 yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 35 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment 'UNP RESIDUES 1567-1594' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4033.070 _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 Mu-1 na 30076 1 SkM1 na 30076 1 'Sodium channel protein skeletal muscle subunit alpha' na 30076 1 'Sodium channel protein type IV subunit alpha' na 30076 1 'Voltage-gated sodium channel subunit alpha Nav1.4' na 30076 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 1 LYS . 30076 1 2 2 LYS . 30076 1 3 3 LYS . 30076 1 4 4 GLY . 30076 1 5 5 ILE . 30076 1 6 6 CYS . 30076 1 7 7 PHE . 30076 1 8 8 PHE . 30076 1 9 9 CYS . 30076 1 10 10 SER . 30076 1 11 11 TYR . 30076 1 12 12 ILE . 30076 1 13 13 ILE . 30076 1 14 14 ILE . 30076 1 15 15 SER . 30076 1 16 16 PHE . 30076 1 17 17 LEU . 30076 1 18 18 ILE . 30076 1 19 19 VAL . 30076 1 20 20 VAL . 30076 1 21 21 ASN . 30076 1 22 22 MET . 30076 1 23 23 TYR . 30076 1 24 24 ILE . 30076 1 25 25 ALA . 30076 1 26 26 ILE . 30076 1 27 27 ILE . 30076 1 28 28 LEU . 30076 1 29 29 GLU . 30076 1 30 30 ASN . 30076 1 31 31 PHE . 30076 1 32 32 LYS . 30076 1 33 33 LYS . 30076 1 34 34 LYS . 30076 1 35 35 NH2 . 30076 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 . LYS 1 1 30076 1 . LYS 2 2 30076 1 . LYS 3 3 30076 1 . GLY 4 4 30076 1 . ILE 5 5 30076 1 . CYS 6 6 30076 1 . PHE 7 7 30076 1 . PHE 8 8 30076 1 . CYS 9 9 30076 1 . SER 10 10 30076 1 . TYR 11 11 30076 1 . ILE 12 12 30076 1 . ILE 13 13 30076 1 . ILE 14 14 30076 1 . SER 15 15 30076 1 . PHE 16 16 30076 1 . LEU 17 17 30076 1 . ILE 18 18 30076 1 . VAL 19 19 30076 1 . VAL 20 20 30076 1 . ASN 21 21 30076 1 . MET 22 22 30076 1 . TYR 23 23 30076 1 . ILE 24 24 30076 1 . ALA 25 25 30076 1 . ILE 26 26 30076 1 . ILE 27 27 30076 1 . LEU 28 28 30076 1 . GLU 29 29 30076 1 . ASN 30 30 30076 1 . PHE 31 31 30076 1 . LYS 32 32 30076 1 . LYS 33 33 30076 1 . LYS 34 34 30076 1 . NH2 35 35 30076 1 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 30076 _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 $entity_1 . 10116 organism . 'Rattus norvegicus' Rat . . Eukaryota Metazoa Rattus . . . . . . . . . . . . . . 30076 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 30076 _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 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30076 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 30076 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _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 NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _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 no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _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 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _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 InChI=1/H3N/h1H3 InChI InChI 1.02b 30076 NH2 N SMILES ACDLabs 10.04 30076 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 30076 NH2 [NH2] SMILES CACTVS 3.341 30076 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 30076 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 30076 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30076 NH2 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 ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 30076 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30076 NH2 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 . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 30076 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 30076 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 30076 NH2 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 HN1 no N 1 . 30076 NH2 2 . SING N HN2 no N 2 . 30076 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30076 _Sample.ID 1 _Sample.Name . _Sample.Type liposome _Sample.Sub_type . _Sample.Details '16 % U-13C I23, L17, V20 peptide, 69 % d-54 DMPC, water' _Sample.Aggregate_sample_number . _Sample.Solvent_system water _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 DMPC d-54 . . . . . . 69 . . % . . . . 30076 1 2 peptide 'U-13C I23, L17, V20' . . 1 $entity_1 . . 16 . . % . . . . 30076 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30076 _Sample.ID 2 _Sample.Name . _Sample.Type liposome _Sample.Sub_type . _Sample.Details '16 % U-13C G, I, F, L, V, A peptide, 69 % d-54 DMPC, water' _Sample.Aggregate_sample_number . _Sample.Solvent_system water _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 DMPC d-54 . . . . . . 69 . . % . . . . 30076 2 2 peptide 'U-13C G, I, F, L, V, A' . . 1 $entity_1 . . 16 . . % . . . . 30076 2 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 30076 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . mM 30076 1 pH 7.4 . pH 30076 1 pressure 1 . atm 30076 1 temperature 213 . K 30076 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30076 _Software.ID 1 _Software.Type . _Software.Name CHARMM _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'M. KARPLUS ET AL, HARVARD UNIVERSITY' . . 30076 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30076 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30076 _Software.ID 2 _Software.Type . _Software.Name DELTA _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure solution' 30076 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30076 _Software.ID 3 _Software.Type . _Software.Name FELIX _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure solution' 30076 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30076 _Software.ID 4 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure solution' 30076 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30076 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Infinity Plus 700' _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 30076 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Varian 'Infinity Plus 700' . 700 . . . 30076 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 30076 _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 '13C-13C dipolar-assisted rotational resonance' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30076 1 2 '13C-13C dipolar-assisted rotational resonance' no . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30076 1 3 '13C observation of 2H-selective 1H-depolarization' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30076 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30076 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 external indirect 0.25144953 . . . . . 30076 1 C 13 acetate 'methylene protons' . . . . ppm 38.5 external direct 0.25144953 . . . . . 30076 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30076 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_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 '13C-13C dipolar-assisted rotational resonance' . . . 30076 1 2 '13C-13C dipolar-assisted rotational resonance' . . . 30076 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 30076 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 4 4 GLY C C 13 173.8 0.3 . 1 . . . . A 4 GLY C . 30076 1 2 . 1 1 4 4 GLY CA C 13 43.4 0.3 . 1 . . . . A 4 GLY CA . 30076 1 3 . 1 1 5 5 ILE C C 13 177.2 0.3 . 5 . . . . A 5 ILE C . 30076 1 4 . 1 1 5 5 ILE CA C 13 59.9 0.3 . 1 . . . . A 5 ILE CA . 30076 1 5 . 1 1 5 5 ILE CB C 13 39.0 0.3 . 1 . . . . A 5 ILE CB . 30076 1 6 . 1 1 5 5 ILE CG1 C 13 28.1 0.3 . 1 . . . . A 5 ILE CG1 . 30076 1 7 . 1 1 5 5 ILE CG2 C 13 20.7 0.3 . 1 . . . . A 5 ILE CG2 . 30076 1 8 . 1 1 5 5 ILE CD1 C 13 16.4 0.3 . 1 . . . . A 5 ILE CD1 . 30076 1 9 . 1 1 7 7 PHE C C 13 175.8 0.3 . 5 . . . . A 7 PHE C . 30076 1 10 . 1 1 7 7 PHE CA C 13 61.0 0.3 . 5 . . . . A 7 PHE CA . 30076 1 11 . 1 1 7 7 PHE CB C 13 39.4 0.3 . 5 . . . . A 7 PHE CB . 30076 1 12 . 1 1 7 7 PHE CG C 13 139.3 0.3 . 5 . . . . A 7 PHE CG . 30076 1 13 . 1 1 7 7 PHE CD1 C 13 131.1 0.3 . . . . . . A 7 PHE CD1 . 30076 1 14 . 1 1 7 7 PHE CD2 C 13 131.1 0.3 . . . . . . A 7 PHE CD2 . 30076 1 15 . 1 1 7 7 PHE CE1 C 13 131.1 0.3 . . . . . . A 7 PHE CE1 . 30076 1 16 . 1 1 7 7 PHE CE2 C 13 131.1 0.3 . . . . . . A 7 PHE CE2 . 30076 1 17 . 1 1 7 7 PHE CZ C 13 131.1 0.3 . 5 . . . . A 7 PHE CZ . 30076 1 18 . 1 1 8 8 PHE C C 13 175.8 0.3 . 5 . . . . A 8 PHE C . 30076 1 19 . 1 1 8 8 PHE CA C 13 61.0 0.3 . 5 . . . . A 8 PHE CA . 30076 1 20 . 1 1 8 8 PHE CB C 13 39.4 0.3 . 5 . . . . A 8 PHE CB . 30076 1 21 . 1 1 8 8 PHE CG C 13 139.3 0.3 . 5 . . . . A 8 PHE CG . 30076 1 22 . 1 1 8 8 PHE CD1 C 13 131.1 0.3 . . . . . . A 8 PHE CD1 . 30076 1 23 . 1 1 8 8 PHE CD2 C 13 131.1 0.3 . . . . . . A 8 PHE CD2 . 30076 1 24 . 1 1 8 8 PHE CE1 C 13 131.1 0.3 . . . . . . A 8 PHE CE1 . 30076 1 25 . 1 1 8 8 PHE CE2 C 13 131.1 0.3 . . . . . . A 8 PHE CE2 . 30076 1 26 . 1 1 8 8 PHE CZ C 13 131.1 0.3 . 5 . . . . A 8 PHE CZ . 30076 1 27 . 1 1 12 12 ILE C C 13 177.7 0.3 . 1 . . . . A 12 ILE C . 30076 1 28 . 1 1 12 12 ILE CA C 13 66.2 0.3 . 1 . . . . A 12 ILE CA . 30076 1 29 . 1 1 12 12 ILE CB C 13 36.1 0.3 . 1 . . . . A 12 ILE CB . 30076 1 30 . 1 1 12 12 ILE CG1 C 13 30.2 0.3 . 1 . . . . A 12 ILE CG1 . 30076 1 31 . 1 1 12 12 ILE CG2 C 13 18.7 0.3 . 1 . . . . A 12 ILE CG2 . 30076 1 32 . 1 1 12 12 ILE CD1 C 13 15.2 0.3 . 1 . . . . A 12 ILE CD1 . 30076 1 33 . 1 1 13 13 ILE C C 13 177.2 0.3 . 5 . . . . A 13 ILE C . 30076 1 34 . 1 1 13 13 ILE CA C 13 65.9 0.3 . 5 . . . . A 13 ILE CA . 30076 1 35 . 1 1 13 13 ILE CB C 13 37.9 0.3 . 5 . . . . A 13 ILE CB . 30076 1 36 . 1 1 13 13 ILE CG1 C 13 29.8 0.3 . 5 . . . . A 13 ILE CG1 . 30076 1 37 . 1 1 13 13 ILE CG2 C 13 17.4 0.3 . 5 . . . . A 13 ILE CG2 . 30076 1 38 . 1 1 13 13 ILE CD1 C 13 14.5 0.3 . 5 . . . . A 13 ILE CD1 . 30076 1 39 . 1 1 14 14 ILE C C 13 177.2 0.3 . 5 . . . . A 14 ILE C . 30076 1 40 . 1 1 14 14 ILE CA C 13 65.9 0.3 . 5 . . . . A 14 ILE CA . 30076 1 41 . 1 1 14 14 ILE CB C 13 37.9 0.3 . 5 . . . . A 14 ILE CB . 30076 1 42 . 1 1 14 14 ILE CG1 C 13 29.8 0.3 . 5 . . . . A 14 ILE CG1 . 30076 1 43 . 1 1 14 14 ILE CG2 C 13 17.4 0.3 . 5 . . . . A 14 ILE CG2 . 30076 1 44 . 1 1 14 14 ILE CD1 C 13 14.5 0.3 . 5 . . . . A 14 ILE CD1 . 30076 1 45 . 1 1 16 16 PHE C C 13 173.4 0.3 . 1 . . . . A 16 PHE C . 30076 1 46 . 1 1 16 16 PHE CA C 13 61.0 0.3 . 1 . . . . A 16 PHE CA . 30076 1 47 . 1 1 16 16 PHE CB C 13 39.4 0.3 . 5 . . . . A 16 PHE CB . 30076 1 48 . 1 1 16 16 PHE CG C 13 139.3 0.3 . 5 . . . . A 16 PHE CG . 30076 1 49 . 1 1 16 16 PHE CD1 C 13 131.1 0.3 . . . . . . A 16 PHE CD1 . 30076 1 50 . 1 1 16 16 PHE CD2 C 13 131.1 0.3 . . . . . . A 16 PHE CD2 . 30076 1 51 . 1 1 16 16 PHE CE1 C 13 131.1 0.3 . . . . . . A 16 PHE CE1 . 30076 1 52 . 1 1 16 16 PHE CE2 C 13 131.1 0.3 . . . . . . A 16 PHE CE2 . 30076 1 53 . 1 1 16 16 PHE CZ C 13 131.1 0.3 . 5 . . . . A 16 PHE CZ . 30076 1 54 . 1 1 17 17 LEU C C 13 178.9 0.3 . 1 . . . . A 17 LEU C . 30076 1 55 . 1 1 17 17 LEU CA C 13 58.1 0.3 . 1 . . . . A 17 LEU CA . 30076 1 56 . 1 1 17 17 LEU CB C 13 42.2 0.3 . 1 . . . . A 17 LEU CB . 30076 1 57 . 1 1 17 17 LEU CG C 13 26.8 0.3 . 1 . . . . A 17 LEU CG . 30076 1 58 . 1 1 17 17 LEU CD1 C 13 22.1 0.3 . . . . . . A 17 LEU CD1 . 30076 1 59 . 1 1 17 17 LEU CD2 C 13 22.1 0.3 . . . . . . A 17 LEU CD2 . 30076 1 60 . 1 1 18 18 ILE C C 13 177.2 0.3 . 5 . . . . A 18 ILE C . 30076 1 61 . 1 1 18 18 ILE CA C 13 66.1 0.3 . 1 . . . . A 18 ILE CA . 30076 1 62 . 1 1 18 18 ILE CB C 13 38.0 0.3 . 1 . . . . A 18 ILE CB . 30076 1 63 . 1 1 18 18 ILE CG1 C 13 29.9 0.3 . 5 . . . . A 18 ILE CG1 . 30076 1 64 . 1 1 18 18 ILE CG2 C 13 17.4 0.3 . 5 . . . . A 18 ILE CG2 . 30076 1 65 . 1 1 18 18 ILE CD1 C 13 14.6 0.3 . 5 . . . . A 18 ILE CD1 . 30076 1 66 . 1 1 19 19 VAL C C 13 176.9 0.3 . 1 . . . . A 19 VAL C . 30076 1 67 . 1 1 19 19 VAL CA C 13 66.9 0.3 . 1 . . . . A 19 VAL CA . 30076 1 68 . 1 1 19 19 VAL CB C 13 31.7 0.3 . 1 . . . . A 19 VAL CB . 30076 1 69 . 1 1 19 19 VAL CG1 C 13 22.8 0.3 . . . . . . A 19 VAL CG1 . 30076 1 70 . 1 1 19 19 VAL CG2 C 13 22.8 0.3 . . . . . . A 19 VAL CG2 . 30076 1 71 . 1 1 20 20 VAL C C 13 178.5 0.3 . 1 . . . . A 20 VAL C . 30076 1 72 . 1 1 20 20 VAL CA C 13 67.7 0.3 . 1 . . . . A 20 VAL CA . 30076 1 73 . 1 1 20 20 VAL CB C 13 31.3 0.3 . 1 . . . . A 20 VAL CB . 30076 1 74 . 1 1 20 20 VAL CG1 C 13 23.2 0.3 . . . . . . A 20 VAL CG1 . 30076 1 75 . 1 1 20 20 VAL CG2 C 13 23.2 0.3 . . . . . . A 20 VAL CG2 . 30076 1 76 . 1 1 24 24 ILE C C 13 177.2 0.3 . 5 . . . . A 24 ILE C . 30076 1 77 . 1 1 24 24 ILE CA C 13 62.1 0.3 . 5 . . . . A 24 ILE CA . 30076 1 78 . 1 1 24 24 ILE CB C 13 39.0 0.3 . 5 . . . . A 24 ILE CB . 30076 1 79 . 1 1 24 24 ILE CG1 C 13 29.3 0.3 . 5 . . . . A 24 ILE CG1 . 30076 1 80 . 1 1 24 24 ILE CG2 C 13 17.4 0.3 . 5 . . . . A 24 ILE CG2 . 30076 1 81 . 1 1 24 24 ILE CD1 C 13 14.5 0.3 . 5 . . . . A 24 ILE CD1 . 30076 1 82 . 1 1 25 25 ALA C C 13 180.1 0.3 . 1 . . . . A 25 ALA C . 30076 1 83 . 1 1 25 25 ALA CA C 13 55.7 0.3 . 1 . . . . A 25 ALA CA . 30076 1 84 . 1 1 25 25 ALA CB C 13 18.1 0.3 . 1 . . . . A 25 ALA CB . 30076 1 85 . 1 1 26 26 ILE C C 13 177.2 0.3 . 5 . . . . A 26 ILE C . 30076 1 86 . 1 1 26 26 ILE CA C 13 65.6 0.3 . 1 . . . . A 26 ILE CA . 30076 1 87 . 1 1 26 26 ILE CB C 13 37.9 0.3 . 5 . . . . A 26 ILE CB . 30076 1 88 . 1 1 26 26 ILE CG1 C 13 29.9 0.3 . 5 . . . . A 26 ILE CG1 . 30076 1 89 . 1 1 26 26 ILE CG2 C 13 17.4 0.3 . 5 . . . . A 26 ILE CG2 . 30076 1 90 . 1 1 26 26 ILE CD1 C 13 14.6 0.3 . 1 . . . . A 26 ILE CD1 . 30076 1 91 . 1 1 27 27 ILE C C 13 177.2 0.3 . 5 . . . . A 27 ILE C . 30076 1 92 . 1 1 27 27 ILE CA C 13 60.8 0.3 . 1 . . . . A 27 ILE CA . 30076 1 93 . 1 1 27 27 ILE CB C 13 35.0 0.3 . 1 . . . . A 27 ILE CB . 30076 1 94 . 1 1 27 27 ILE CG1 C 13 30.4 0.3 . 5 . . . . A 27 ILE CG1 . 30076 1 95 . 1 1 27 27 ILE CG2 C 13 18.7 0.3 . 1 . . . . A 27 ILE CG2 . 30076 1 96 . 1 1 27 27 ILE CD1 C 13 14.6 0.3 . 5 . . . . A 27 ILE CD1 . 30076 1 97 . 1 1 28 28 LEU C C 13 177.9 0.3 . 1 . . . . A 28 LEU C . 30076 1 98 . 1 1 28 28 LEU CA C 13 58.3 0.3 . 1 . . . . A 28 LEU CA . 30076 1 99 . 1 1 28 28 LEU CB C 13 40.9 0.3 . 1 . . . . A 28 LEU CB . 30076 1 100 . 1 1 28 28 LEU CG C 13 27.0 0.3 . 1 . . . . A 28 LEU CG . 30076 1 101 . 1 1 28 28 LEU CD1 C 13 23.4 0.3 . . . . . . A 28 LEU CD1 . 30076 1 102 . 1 1 28 28 LEU CD2 C 13 23.4 0.3 . . . . . . A 28 LEU CD2 . 30076 1 103 . 1 1 31 31 PHE C C 13 175.8 0.3 . 5 . . . . A 31 PHE C . 30076 1 104 . 1 1 31 31 PHE CA C 13 61.0 0.3 . 5 . . . . A 31 PHE CA . 30076 1 105 . 1 1 31 31 PHE CB C 13 39.4 0.3 . 5 . . . . A 31 PHE CB . 30076 1 106 . 1 1 31 31 PHE CG C 13 139.3 0.3 . 5 . . . . A 31 PHE CG . 30076 1 107 . 1 1 31 31 PHE CD1 C 13 131.1 0.3 . . . . . . A 31 PHE CD1 . 30076 1 108 . 1 1 31 31 PHE CD2 C 13 131.1 0.3 . . . . . . A 31 PHE CD2 . 30076 1 109 . 1 1 31 31 PHE CE1 C 13 131.1 0.3 . . . . . . A 31 PHE CE1 . 30076 1 110 . 1 1 31 31 PHE CE2 C 13 131.1 0.3 . . . . . . A 31 PHE CE2 . 30076 1 111 . 1 1 31 31 PHE CZ C 13 131.1 0.3 . 5 . . . . A 31 PHE CZ . 30076 1 stop_ save_