data_30227 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30227 _Entry.Title ; Zinc-Binding Structure of a Catalytic Amyloid from Solid-State NMR Spectroscopy ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-01-09 _Entry.Accession_date 2017-01-09 _Entry.Last_release_date 2017-02-02 _Entry.Original_release_date 2017-02-02 _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 M. Lee M. . . . 30227 2 T. Wang T. . . . 30227 3 O. Makhlynets O. V. . . 30227 4 Y. Wu Y. . . . 30227 5 N. Polizzi N. . . . 30227 6 H. Wu H. . . . 30227 7 P. Gosavi P. M. . . 30227 8 I. Korendovych I. V. . . 30227 9 W. DeGrado W. F. . . 30227 10 M. Hong M. . . . 30227 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Amyloid . 30227 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30227 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 69 30227 '15N chemical shifts' 18 30227 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2017-05-25 . original BMRB . 30227 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5UGK 'BMRB Entry Tracking System' 30227 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30227 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Zinc-Binding Structure of a Catalytic Amyloid from Solid-State NMR Spectroscopy ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 . _Citation.Page_last . _Citation.Year . _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 M. Lee M. . . . 30227 1 2 T. Wang T. . . . 30227 1 3 O. Makhlynets O. V. . . 30227 1 4 Y. Wu Y. . . . 30227 1 5 N. Polizzi N. . . . 30227 1 6 H. Wu H. . . . 30227 1 7 P. Gosavi P. M. . . 30227 1 8 I. Korendovych I. V. . . 30227 1 9 W. DeGrado W. F. . . 30227 1 10 M. Hong M. . . . 30227 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30227 _Assembly.ID 1 _Assembly.Name ILE-HIS-VAL-HIS-LEU-GLN-ILE _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' 1 $entity_1 A A yes . . . . . . 30227 1 2 'entity_1, 2' 1 $entity_1 B C yes . . . . . . 30227 1 3 'entity_1, 3' 1 $entity_1 C E yes . . . . . . 30227 1 4 'entity_1, 4' 1 $entity_1 D G yes . . . . . . 30227 1 5 'entity_1, 5' 1 $entity_1 E I yes . . . . . . 30227 1 6 'entity_1, 6' 1 $entity_1 F K yes . . . . . . 30227 1 7 'entity_1, 7' 1 $entity_1 G O yes . . . . . . 30227 1 8 'entity_1, 8' 1 $entity_1 H Q yes . . . . . . 30227 1 9 'entity_1, 9' 1 $entity_1 I S yes . . . . . . 30227 1 10 'entity_1, 10' 1 $entity_1 J U yes . . . . . . 30227 1 11 'entity_1, 11' 1 $entity_1 K W yes . . . . . . 30227 1 12 'entity_1, 12' 1 $entity_1 L Y yes . . . . . . 30227 1 13 'entity_ZN, 1' 2 $entity_ZN M A no . . . . . . 30227 1 14 'entity_ZN, 2' 2 $entity_ZN N C no . . . . . . 30227 1 15 'entity_ZN, 3' 2 $entity_ZN O E no . . . . . . 30227 1 16 'entity_ZN, 4' 2 $entity_ZN P G no . . . . . . 30227 1 17 'entity_ZN, 5' 2 $entity_ZN Q I no . . . . . . 30227 1 18 'entity_ZN, 6' 2 $entity_ZN R K no . . . . . . 30227 1 19 'entity_ZN, 7' 2 $entity_ZN S O no . . . . . . 30227 1 20 'entity_ZN, 8' 2 $entity_ZN T Q no . . . . . . 30227 1 21 'entity_ZN, 9' 2 $entity_ZN U S no . . . . . . 30227 1 22 'entity_ZN, 10' 2 $entity_ZN V U no . . . . . . 30227 1 23 'entity_ZN, 11' 2 $entity_ZN W W no . . . . . . 30227 1 24 'entity_ZN, 12' 2 $entity_ZN X Y no . . . . . . 30227 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30227 _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-Y _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; IHVHLQI ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 7 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 861.042 _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 . ILE . 30227 1 2 . HIS . 30227 1 3 . VAL . 30227 1 4 . HIS . 30227 1 5 . LEU . 30227 1 6 . GLN . 30227 1 7 . ILE . 30227 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 . ILE 1 1 30227 1 . HIS 2 2 30227 1 . VAL 3 3 30227 1 . HIS 4 4 30227 1 . LEU 5 5 30227 1 . GLN 6 6 30227 1 . ILE 7 7 30227 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 30227 _Entity.ID 2 _Entity.BMRB_code ZN _Entity.Name entity_ZN _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 ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _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 65.409 _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 'ZINC ION' BMRB 30227 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 30227 2 ZN 'Three letter code' 30227 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 ZN $chem_comp_ZN 30227 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 30227 _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 . 32630 'no natural source' . 'synthetic construct' . . . . . . . . . . . . . . . . . . . . 30227 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 30227 _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' . . . . . . . . . . . . . . . . 30227 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 30227 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _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 ZN _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _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 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _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 . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Zn/q+2 InChI InChI 1.03 30227 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 30227 ZN [Zn++] SMILES CACTVS 3.341 30227 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 30227 ZN [Zn+2] SMILES ACDLabs 10.04 30227 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 30227 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30227 ZN 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 zinc 'SYSTEMATIC NAME' ACDLabs 10.04 30227 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30227 ZN 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 ZN ZN ZN ZN . ZN . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 30227 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30227 _Sample.ID 1 _Sample.Type solid _Sample.Sub_type . _Sample.Details '0.4 g/L [U-13C; U-15N] IVL, pH 8 Tris buffer' _Sample.Aggregate_sample_number . _Sample.Solvent_system 'pH 8 Tris buffer' _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 IVL '[U-13C; U-15N]' . . 1 $entity_1 . . 0.4 . . g/L . . . . 30227 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30227 _Sample.ID 2 _Sample.Type solid _Sample.Sub_type . _Sample.Details '0.4 g/L [U-13C] mixed sample, pH 8 Tris buffer' _Sample.Aggregate_sample_number . _Sample.Solvent_system 'pH 8 Tris buffer' _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 'mixed sample' [U-13C] . . 1 $entity_1 . . 0.4 . . g/L . . . . 30227 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 30227 _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' 100 . mM 30227 1 pH 8 . pH 30227 1 pressure 1 . atm 30227 1 temperature 298 . K 30227 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30227 _Software.ID 1 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30227 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30227 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30227 _Software.ID 2 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 30227 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30227 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30227 _Software.ID 3 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30227 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30227 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30227 _Software.ID 4 _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' . . 30227 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30227 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 30227 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Bruker _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 30227 _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 NMR_spectrometer_1 Bruker Bruker . 800 . . . 30227 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 30227 _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 correlation spectra' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30227 1 2 '2D 15N-13C correlation spectra' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30227 1 3 REDOR no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30227 1 4 '2D 13C-13C correlation spectra' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30227 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 30227 _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 'methylene protons' . . . . ppm 38.48 external indirect 0.251449519 . . . . . 30227 1 N 15 N-formyl-Met-Leu-Phe-OH nitrogen . . . . ppm 127.88 external indirect 0.101329112 . . . . . 30227 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 30227 _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 $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 '2D 13C-13C correlation spectra' . . . 30227 1 2 '2D 15N-13C correlation spectra' . . . 30227 1 3 REDOR . . . 30227 1 4 '2D 13C-13C correlation spectra' . . . 30227 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 1 1 ILE C C 13 171.80 0.20 . . . . . A 1 ILE C . 30227 1 2 . 1 1 1 1 ILE CA C 13 58.80 0.20 . . . . . A 1 ILE CA . 30227 1 3 . 1 1 1 1 ILE CB C 13 39.90 0.20 . . . . . A 1 ILE CB . 30227 1 4 . 1 1 1 1 ILE CG1 C 13 25.00 0.20 . . . . . A 1 ILE CG1 . 30227 1 5 . 1 1 1 1 ILE CG2 C 13 15.70 0.20 . . . . . A 1 ILE CG2 . 30227 1 6 . 1 1 1 1 ILE CD1 C 13 12.90 0.20 . . . . . A 1 ILE CD1 . 30227 1 7 . 1 1 1 1 ILE N N 15 125.00 0.20 . . . . . A 1 ILE N . 30227 1 8 . 1 1 2 2 HIS C C 13 171.50 0.20 . . . . . A 2 HIS C . 30227 1 9 . 1 1 2 2 HIS CA C 13 51.30 0.20 . . . . . A 2 HIS CA . 30227 1 10 . 1 1 2 2 HIS CB C 13 31.80 0.20 . . . . . A 2 HIS CB . 30227 1 11 . 1 1 2 2 HIS CG C 13 135.00 0.20 . . . . . A 2 HIS CG . 30227 1 12 . 1 1 2 2 HIS CD2 C 13 121.90 0.20 . . . . . A 2 HIS CD2 . 30227 1 13 . 1 1 2 2 HIS CE1 C 13 143.90 0.20 . . . . . A 2 HIS CE1 . 30227 1 14 . 1 1 2 2 HIS N N 15 130.60 0.20 . . . . . A 2 HIS N . 30227 1 15 . 1 1 2 2 HIS ND1 N 15 210.50 0.20 . . . . . A 2 HIS ND1 . 30227 1 16 . 1 1 2 2 HIS NE2 N 15 208.00 0.20 . . . . . A 2 HIS NE2 . 30227 1 17 . 1 1 3 3 VAL C C 13 170.50 0.20 . . . . . A 3 VAL C . 30227 1 18 . 1 1 3 3 VAL CA C 13 58.50 0.20 . . . . . A 3 VAL CA . 30227 1 19 . 1 1 3 3 VAL CB C 13 31.40 0.20 . . . . . A 3 VAL CB . 30227 1 20 . 1 1 3 3 VAL CG1 C 13 18.60 0.20 . 2 . . . A 3 VAL CG1 . 30227 1 21 . 1 1 3 3 VAL CG2 C 13 18.60 0.20 . 2 . . . A 3 VAL CG2 . 30227 1 22 . 1 1 3 3 VAL N N 15 128.30 0.20 . . . . . A 3 VAL N . 30227 1 23 . 1 1 4 4 HIS C C 13 171.90 0.20 . . . . . A 4 HIS C . 30227 1 24 . 1 1 4 4 HIS CA C 13 50.50 0.20 . . . . . A 4 HIS CA . 30227 1 25 . 1 1 4 4 HIS CB C 13 31.50 0.20 . . . . . A 4 HIS CB . 30227 1 26 . 1 1 4 4 HIS CG C 13 135.70 0.20 . . . . . A 4 HIS CG . 30227 1 27 . 1 1 4 4 HIS CD2 C 13 120.30 0.20 . . . . . A 4 HIS CD2 . 30227 1 28 . 1 1 4 4 HIS CE1 C 13 144.50 0.20 . . . . . A 4 HIS CE1 . 30227 1 29 . 1 1 4 4 HIS N N 15 129.30 0.20 . . . . . A 4 HIS N . 30227 1 30 . 1 1 4 4 HIS ND1 N 15 210.00 0.20 . . . . . A 4 HIS ND1 . 30227 1 31 . 1 1 4 4 HIS NE2 N 15 207.00 0.20 . . . . . A 4 HIS NE2 . 30227 1 32 . 1 1 5 5 LEU C C 13 172.80 0.20 . . . . . A 5 LEU C . 30227 1 33 . 1 1 5 5 LEU CA C 13 51.20 0.20 . . . . . A 5 LEU CA . 30227 1 34 . 1 1 5 5 LEU CB C 13 43.50 0.20 . . . . . A 5 LEU CB . 30227 1 35 . 1 1 5 5 LEU CG C 13 25.60 0.20 . . . . . A 5 LEU CG . 30227 1 36 . 1 1 5 5 LEU CD1 C 13 24.50 0.20 . 2 . . . A 5 LEU CD1 . 30227 1 37 . 1 1 5 5 LEU CD2 C 13 23.70 0.20 . 2 . . . A 5 LEU CD2 . 30227 1 38 . 1 1 5 5 LEU N N 15 123.90 0.20 . . . . . A 5 LEU N . 30227 1 39 . 1 1 7 7 ILE C C 13 174.50 0.20 . . . . . A 7 ILE C . 30227 1 40 . 1 1 7 7 ILE CA C 13 57.60 0.20 . . . . . A 7 ILE CA . 30227 1 41 . 1 1 7 7 ILE CB C 13 36.90 0.20 . . . . . A 7 ILE CB . 30227 1 42 . 1 1 7 7 ILE CG1 C 13 25.30 0.20 . . . . . A 7 ILE CG1 . 30227 1 43 . 1 1 7 7 ILE CG2 C 13 16.10 0.20 . . . . . A 7 ILE CG2 . 30227 1 44 . 1 1 7 7 ILE CD1 C 13 11.70 0.20 . . . . . A 7 ILE CD1 . 30227 1 45 . 2 1 1 1 ILE C C 13 171.80 0.20 . . . . . C 1 ILE C . 30227 1 46 . 2 1 1 1 ILE CA C 13 58.80 0.20 . . . . . C 1 ILE CA . 30227 1 47 . 2 1 1 1 ILE CB C 13 39.30 0.20 . . . . . C 1 ILE CB . 30227 1 48 . 2 1 1 1 ILE CG1 C 13 25.00 0.20 . . . . . C 1 ILE CG1 . 30227 1 49 . 2 1 1 1 ILE CG2 C 13 15.70 0.20 . . . . . C 1 ILE CG2 . 30227 1 50 . 2 1 1 1 ILE CD1 C 13 12.90 0.20 . . . . . C 1 ILE CD1 . 30227 1 51 . 2 1 1 1 ILE N N 15 125.00 0.20 . . . . . C 1 ILE N . 30227 1 52 . 2 1 2 2 HIS C C 13 171.90 0.20 . . . . . C 2 HIS C . 30227 1 53 . 2 1 2 2 HIS CA C 13 52.80 0.20 . . . . . C 2 HIS CA . 30227 1 54 . 2 1 2 2 HIS CB C 13 31.30 0.20 . . . . . C 2 HIS CB . 30227 1 55 . 2 1 2 2 HIS CG C 13 135.50 0.20 . . . . . C 2 HIS CG . 30227 1 56 . 2 1 2 2 HIS CD2 C 13 116.60 0.20 . . . . . C 2 HIS CD2 . 30227 1 57 . 2 1 2 2 HIS CE1 C 13 139.10 0.20 . . . . . C 2 HIS CE1 . 30227 1 58 . 2 1 2 2 HIS N N 15 128.20 0.20 . . . . . C 2 HIS N . 30227 1 59 . 2 1 2 2 HIS ND1 N 15 210.50 0.20 . . . . . C 2 HIS ND1 . 30227 1 60 . 2 1 2 2 HIS NE2 N 15 174.50 0.20 . . . . . C 2 HIS NE2 . 30227 1 61 . 2 1 3 3 VAL C C 13 170.50 0.20 . . . . . C 3 VAL C . 30227 1 62 . 2 1 3 3 VAL CA C 13 58.50 0.20 . . . . . C 3 VAL CA . 30227 1 63 . 2 1 3 3 VAL CB C 13 31.40 0.20 . . . . . C 3 VAL CB . 30227 1 64 . 2 1 3 3 VAL CG1 C 13 18.60 0.20 . 2 . . . C 3 VAL CG1 . 30227 1 65 . 2 1 3 3 VAL CG2 C 13 18.60 0.20 . 2 . . . C 3 VAL CG2 . 30227 1 66 . 2 1 3 3 VAL N N 15 128.30 0.20 . . . . . C 3 VAL N . 30227 1 67 . 2 1 4 4 HIS C C 13 171.90 0.20 . . . . . C 4 HIS C . 30227 1 68 . 2 1 4 4 HIS CA C 13 52.80 0.20 . . . . . C 4 HIS CA . 30227 1 69 . 2 1 4 4 HIS CB C 13 31.60 0.20 . . . . . C 4 HIS CB . 30227 1 70 . 2 1 4 4 HIS CG C 13 135.20 0.20 . . . . . C 4 HIS CG . 30227 1 71 . 2 1 4 4 HIS CD2 C 13 116.80 0.20 . . . . . C 4 HIS CD2 . 30227 1 72 . 2 1 4 4 HIS CE1 C 13 138.70 0.20 . . . . . C 4 HIS CE1 . 30227 1 73 . 2 1 4 4 HIS N N 15 130.40 0.20 . . . . . C 4 HIS N . 30227 1 74 . 2 1 4 4 HIS ND1 N 15 210.00 0.20 . . . . . C 4 HIS ND1 . 30227 1 75 . 2 1 4 4 HIS NE2 N 15 207.00 0.20 . . . . . C 4 HIS NE2 . 30227 1 76 . 2 1 5 5 LEU C C 13 171.60 0.20 . . . . . C 5 LEU C . 30227 1 77 . 2 1 5 5 LEU CA C 13 51.20 0.20 . . . . . C 5 LEU CA . 30227 1 78 . 2 1 5 5 LEU CB C 13 43.50 0.20 . . . . . C 5 LEU CB . 30227 1 79 . 2 1 5 5 LEU CG C 13 25.60 0.20 . . . . . C 5 LEU CG . 30227 1 80 . 2 1 5 5 LEU CD1 C 13 24.50 0.20 . 2 . . . C 5 LEU CD1 . 30227 1 81 . 2 1 5 5 LEU CD2 C 13 23.70 0.20 . 2 . . . C 5 LEU CD2 . 30227 1 82 . 2 1 5 5 LEU N N 15 123.90 0.20 . . . . . C 5 LEU N . 30227 1 83 . 2 1 7 7 ILE C C 13 174.50 0.20 . . . . . C 7 ILE C . 30227 1 84 . 2 1 7 7 ILE CA C 13 57.60 0.20 . . . . . C 7 ILE CA . 30227 1 85 . 2 1 7 7 ILE CB C 13 37.60 0.20 . . . . . C 7 ILE CB . 30227 1 86 . 2 1 7 7 ILE CG1 C 13 25.30 0.20 . . . . . C 7 ILE CG1 . 30227 1 87 . 2 1 7 7 ILE CG2 C 13 16.10 0.20 . . . . . C 7 ILE CG2 . 30227 1 stop_ save_