data_30032 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30032 _Entry.Title ; Solution Structure of Miz-1 Zinc Finger 13 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-03-08 _Entry.Accession_date 2016-03-08 _Entry.Last_release_date 2016-03-28 _Entry.Original_release_date 2016-03-28 _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 SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 C. Tremblay C. . . . 30032 2 M. Bedard M. . . . 30032 3 P. Lavigne P. . . . 30032 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'C2H2 Zinc finger' . 30032 Miz-1 . 30032 ZBTB17 . 30032 'transcription factor' . 30032 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30032 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 65 30032 '15N chemical shifts' 22 30032 '1H chemical shifts' 178 30032 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 . . 2016-03-28 . original BMRB . 30032 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5ION 'BMRB Entry Tracking System' 30032 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30032 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26972249 _Citation.Full_citation . _Citation.Title ; Solution structure of the 13th C2H2 Zinc Finger of Miz-1 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochem. Biophys. Res. Commun.' _Citation.Journal_name_full . _Citation.Journal_volume 473 _Citation.Journal_issue 2 _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 471 _Citation.Page_last 475 _Citation.Year 2016 _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 C. Tremblay C. . . . 30032 1 2 M. Bedard M. . . . 30032 1 3 MA. Bonin M. . . . 30032 1 4 P. Lavigne P. . . . 30032 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30032 _Assembly.ID 1 _Assembly.Name 'Zinc finger and BTB domain-containing protein 17' _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 . . . . . . 30032 1 2 entity_2 2 $entity_ZN B B no . . . . . . 30032 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 1 . 1 CYS 6 6 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 30032 1 2 coordination single . 1 . 1 CYS 9 9 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . 30032 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30032 _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 _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; HILYACDSCGDKFLDANSLA QHVRIHTAQ ; _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 29 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment 'UNP residues 714-742' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3232.629 _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 Miz-1 na 30032 1 'Myc-interacting zinc finger protein 1' na 30032 1 'Zinc finger protein 151' na 30032 1 'Zinc finger protein 60' na 30032 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 HIS . 30032 1 2 2 ILE . 30032 1 3 3 LEU . 30032 1 4 4 TYR . 30032 1 5 5 ALA . 30032 1 6 6 CYS . 30032 1 7 7 ASP . 30032 1 8 8 SER . 30032 1 9 9 CYS . 30032 1 10 10 GLY . 30032 1 11 11 ASP . 30032 1 12 12 LYS . 30032 1 13 13 PHE . 30032 1 14 14 LEU . 30032 1 15 15 ASP . 30032 1 16 16 ALA . 30032 1 17 17 ASN . 30032 1 18 18 SER . 30032 1 19 19 LEU . 30032 1 20 20 ALA . 30032 1 21 21 GLN . 30032 1 22 22 HIS . 30032 1 23 23 VAL . 30032 1 24 24 ARG . 30032 1 25 25 ILE . 30032 1 26 26 HIS . 30032 1 27 27 THR . 30032 1 28 28 ALA . 30032 1 29 29 GLN . 30032 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 . HIS 1 1 30032 1 . ILE 2 2 30032 1 . LEU 3 3 30032 1 . TYR 4 4 30032 1 . ALA 5 5 30032 1 . CYS 6 6 30032 1 . ASP 7 7 30032 1 . SER 8 8 30032 1 . CYS 9 9 30032 1 . GLY 10 10 30032 1 . ASP 11 11 30032 1 . LYS 12 12 30032 1 . PHE 13 13 30032 1 . LEU 14 14 30032 1 . ASP 15 15 30032 1 . ALA 16 16 30032 1 . ASN 17 17 30032 1 . SER 18 18 30032 1 . LEU 19 19 30032 1 . ALA 20 20 30032 1 . GLN 21 21 30032 1 . HIS 22 22 30032 1 . VAL 23 23 30032 1 . ARG 24 24 30032 1 . ILE 25 25 30032 1 . HIS 26 26 30032 1 . THR 27 27 30032 1 . ALA 28 28 30032 1 . GLN 29 29 30032 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 30032 _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 30032 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 30032 2 ZN 'Three letter code' 30032 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 30032 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 30032 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 30032 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 30032 _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' . . . . . . . . . . . . . . . . 30032 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 30032 _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 30032 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 30032 ZN [Zn++] SMILES CACTVS 3.341 30032 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 30032 ZN [Zn+2] SMILES ACDLabs 10.04 30032 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 30032 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30032 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 30032 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30032 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 . 30032 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30032 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.75 mM 1H ZF 13, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'ZF 13' 'natural abundance' . . 1 $entity_1 . . 0.75 . . mM . . . . 30032 1 2 ZnCl2 'natural abundance' . . . . . . 2 . . mM . . . . 30032 1 3 KCl 'natural abundance' . . . . . . 50 . . mM . . . . 30032 1 4 'Bis Tris' [U-2H] . . . . . . 10 . . mM . . . . 30032 1 5 TECP 'natural abundance' . . . . . . 2 . . mM . . . . 30032 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 30032 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.05 . M 30032 1 pH 6.5 . pH 30032 1 pressure 1 . atm 30032 1 temperature 298 . K 30032 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30032 _Software.ID 1 _Software.Name ARIA _Software.Version 2.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 30032 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30032 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30032 _Software.ID 2 _Software.Name CNS _Software.Version 1.21 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 30032 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30032 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30032 _Software.ID 3 _Software.Name CcpNMR_Analysis _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30032 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30032 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30032 _Software.ID 4 _Software.Name DANGLE _Software.Version 1.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30032 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30032 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30032 _Software.ID 5 _Software.Name NMRPipe _Software.Version 7.4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30032 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30032 5 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 30032 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Unity Inova' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 30032 _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 Varian 'Unity Inova' . 600 . . . 30032 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 30032 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30032 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30032 1 3 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30032 1 4 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30032 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30032 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 30032 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 external indirect 0.25144953 . . . . . 30032 1 H 1 water protons . . . . ppm 4.66 internal direct 1.0 . . . . . 30032 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 external indirect 0.10132912 . . . . . 30032 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 30032 _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 1H-1H NOESY' . . . 30032 1 2 '2D 1H-1H TOCSY' . . . 30032 1 3 '2D 1H-13C HSQC aliphatic' . . . 30032 1 4 '2D 1H-13C HSQC aromatic' . . . 30032 1 5 '2D 1H-15N HSQC' . . . 30032 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 3 $software_3 . . 30032 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ILE H H 1 7.806 0.003 . 1 . 118 1 A 2 ILE H . 30032 1 2 . 1 1 2 2 ILE HA H 1 3.871 0.002 . 1 . 113 1 A 2 ILE HA . 30032 1 3 . 1 1 2 2 ILE HB H 1 1.505 0.009 . 1 . 117 1 A 2 ILE HB . 30032 1 4 . 1 1 2 2 ILE HG12 H 1 0.869 0.006 . 2 . 116 1 A 2 ILE HG12 . 30032 1 5 . 1 1 2 2 ILE HG13 H 1 1.231 0.006 . 2 . 175 1 A 2 ILE HG13 . 30032 1 6 . 1 1 2 2 ILE HG21 H 1 0.390 0.008 . 1 . 114 1 A 2 ILE HG21 . 30032 1 7 . 1 1 2 2 ILE HG22 H 1 0.390 0.008 . 1 . 114 1 A 2 ILE HG22 . 30032 1 8 . 1 1 2 2 ILE HG23 H 1 0.390 0.008 . 1 . 114 1 A 2 ILE HG23 . 30032 1 9 . 1 1 2 2 ILE HD11 H 1 0.638 0.007 . 1 . 115 1 A 2 ILE HD11 . 30032 1 10 . 1 1 2 2 ILE HD12 H 1 0.638 0.007 . 1 . 115 1 A 2 ILE HD12 . 30032 1 11 . 1 1 2 2 ILE HD13 H 1 0.638 0.007 . 1 . 115 1 A 2 ILE HD13 . 30032 1 12 . 1 1 2 2 ILE CB C 13 38.604 . . 1 . 165 1 A 2 ILE CB . 30032 1 13 . 1 1 2 2 ILE CG1 C 13 26.965 0.353 . 1 . 144 1 A 2 ILE CG1 . 30032 1 14 . 1 1 2 2 ILE CG2 C 13 17.093 . . 1 . 135 1 A 2 ILE CG2 . 30032 1 15 . 1 1 2 2 ILE CD1 C 13 12.658 . . 1 . 138 1 A 2 ILE CD1 . 30032 1 16 . 1 1 3 3 LEU H H 1 9.013 0.004 . 1 . 112 1 A 3 LEU H . 30032 1 17 . 1 1 3 3 LEU HA H 1 4.425 0.006 . 1 . 107 1 A 3 LEU HA . 30032 1 18 . 1 1 3 3 LEU HB2 H 1 1.665 0.003 . 1 . 111 1 A 3 LEU HB2 . 30032 1 19 . 1 1 3 3 LEU HB3 H 1 1.665 0.003 . 1 . 110 1 A 3 LEU HB3 . 30032 1 20 . 1 1 3 3 LEU HG H 1 1.608 0.01 . 1 . 109 1 A 3 LEU HG . 30032 1 21 . 1 1 3 3 LEU HD11 H 1 0.736 0.008 . 2 . 106 1 A 3 LEU HD11 . 30032 1 22 . 1 1 3 3 LEU HD12 H 1 0.736 0.008 . 2 . 106 1 A 3 LEU HD12 . 30032 1 23 . 1 1 3 3 LEU HD13 H 1 0.736 0.008 . 2 . 106 1 A 3 LEU HD13 . 30032 1 24 . 1 1 3 3 LEU HD21 H 1 0.792 0.009 . 2 . 108 1 A 3 LEU HD21 . 30032 1 25 . 1 1 3 3 LEU HD22 H 1 0.792 0.009 . 2 . 108 1 A 3 LEU HD22 . 30032 1 26 . 1 1 3 3 LEU HD23 H 1 0.792 0.009 . 2 . 108 1 A 3 LEU HD23 . 30032 1 27 . 1 1 3 3 LEU CB C 13 42.471 . . 1 . 164 1 A 3 LEU CB . 30032 1 28 . 1 1 3 3 LEU CG C 13 27.386 . . 1 . 163 1 A 3 LEU CG . 30032 1 29 . 1 1 3 3 LEU CD1 C 13 23.144 . . 2 . 142 1 A 3 LEU CD1 . 30032 1 30 . 1 1 3 3 LEU CD2 C 13 25.069 . . 2 . 143 1 A 3 LEU CD2 . 30032 1 31 . 1 1 3 3 LEU N N 15 119.128 . . 1 . 199 1 A 3 LEU N . 30032 1 32 . 1 1 4 4 TYR H H 1 8.584 0.009 . 1 . 17 1 A 4 TYR H . 30032 1 33 . 1 1 4 4 TYR HA H 1 4.334 0.011 . 1 . 16 1 A 4 TYR HA . 30032 1 34 . 1 1 4 4 TYR HB2 H 1 2.703 0.008 . 2 . 18 1 A 4 TYR HB2 . 30032 1 35 . 1 1 4 4 TYR HB3 H 1 2.598 0.007 . 2 . 19 1 A 4 TYR HB3 . 30032 1 36 . 1 1 4 4 TYR HD1 H 1 6.799 0.008 . 1 . 104 1 A 4 TYR HD1 . 30032 1 37 . 1 1 4 4 TYR HD2 H 1 6.799 0.008 . 1 . 104 1 A 4 TYR HD2 . 30032 1 38 . 1 1 4 4 TYR HE1 H 1 6.618 0.008 . 1 . 105 1 A 4 TYR HE1 . 30032 1 39 . 1 1 4 4 TYR HE2 H 1 6.618 0.008 . 1 . 105 1 A 4 TYR HE2 . 30032 1 40 . 1 1 4 4 TYR CB C 13 38.793 . . 1 . 154 1 A 4 TYR CB . 30032 1 41 . 1 1 4 4 TYR CD1 C 13 132.704 . . 1 . 172 1 A 4 TYR CD1 . 30032 1 42 . 1 1 4 4 TYR CD2 C 13 132.704 . . 1 . 172 1 A 4 TYR CD2 . 30032 1 43 . 1 1 4 4 TYR CE1 C 13 117.871 . . 1 . 173 1 A 4 TYR CE1 . 30032 1 44 . 1 1 4 4 TYR CE2 C 13 117.871 . . 1 . 173 1 A 4 TYR CE2 . 30032 1 45 . 1 1 5 5 ALA H H 1 8.477 0.003 . 1 . 13 1 A 5 ALA H . 30032 1 46 . 1 1 5 5 ALA HA H 1 4.989 0.004 . 1 . 14 1 A 5 ALA HA . 30032 1 47 . 1 1 5 5 ALA HB1 H 1 1.070 0.009 . 1 . 15 1 A 5 ALA HB1 . 30032 1 48 . 1 1 5 5 ALA HB2 H 1 1.070 0.009 . 1 . 15 1 A 5 ALA HB2 . 30032 1 49 . 1 1 5 5 ALA HB3 H 1 1.070 0.009 . 1 . 15 1 A 5 ALA HB3 . 30032 1 50 . 1 1 5 5 ALA N N 15 125.605 . . 1 . 197 1 A 5 ALA N . 30032 1 51 . 1 1 6 6 CYS H H 1 8.818 0.002 . 1 . 20 1 A 6 CYS H . 30032 1 52 . 1 1 6 6 CYS HA H 1 4.338 0.011 . 1 . 21 1 A 6 CYS HA . 30032 1 53 . 1 1 6 6 CYS HB2 H 1 3.198 0.007 . 2 . 22 1 A 6 CYS HB2 . 30032 1 54 . 1 1 6 6 CYS HB3 H 1 2.642 0.011 . 2 . 23 1 A 6 CYS HB3 . 30032 1 55 . 1 1 6 6 CYS CB C 13 29.561 0.069 . 1 . 183 1 A 6 CYS CB . 30032 1 56 . 1 1 6 6 CYS N N 15 123.747 . . 1 . 196 1 A 6 CYS N . 30032 1 57 . 1 1 7 7 ASP H H 1 9.029 0.001 . 1 . 262 1 A 7 ASP H . 30032 1 58 . 1 1 7 7 ASP HA H 1 4.356 0.011 . 1 . 263 1 A 7 ASP HA . 30032 1 59 . 1 1 7 7 ASP HB2 H 1 2.608 0.006 . 1 . 266 1 A 7 ASP HB2 . 30032 1 60 . 1 1 7 7 ASP HB3 H 1 2.608 0.006 . 1 . 264 1 A 7 ASP HB3 . 30032 1 61 . 1 1 7 7 ASP CB C 13 40.949 . . 1 . 273 1 A 7 ASP CB . 30032 1 62 . 1 1 7 7 ASP N N 15 130.789 . . 1 . 265 1 A 7 ASP N . 30032 1 63 . 1 1 8 8 SER HA H 1 3.617 0.003 . 1 . 120 1 A 8 SER HA . 30032 1 64 . 1 1 8 8 SER HB2 H 1 3.491 0.007 . 2 . 119 1 A 8 SER HB2 . 30032 1 65 . 1 1 8 8 SER HB3 H 1 3.400 0.008 . 2 . 121 1 A 8 SER HB3 . 30032 1 66 . 1 1 9 9 CYS H H 1 8.030 0.006 . 1 . 67 1 A 9 CYS H . 30032 1 67 . 1 1 9 9 CYS HA H 1 4.936 0.004 . 1 . 66 1 A 9 CYS HA . 30032 1 68 . 1 1 9 9 CYS HB2 H 1 3.232 0.012 . 2 . 68 1 A 9 CYS HB2 . 30032 1 69 . 1 1 9 9 CYS HB3 H 1 2.701 0.008 . 2 . 69 1 A 9 CYS HB3 . 30032 1 70 . 1 1 9 9 CYS CB C 13 32.276 0.017 . 1 . 182 1 A 9 CYS CB . 30032 1 71 . 1 1 10 10 GLY H H 1 7.928 0.004 . 1 . 7 1 A 10 GLY H . 30032 1 72 . 1 1 10 10 GLY HA2 H 1 4.061 0.011 . 2 . 6 1 A 10 GLY HA2 . 30032 1 73 . 1 1 10 10 GLY HA3 H 1 3.782 0.011 . 2 . 8 1 A 10 GLY HA3 . 30032 1 74 . 1 1 10 10 GLY CA C 13 46.046 0.131 . 1 . 128 1 A 10 GLY CA . 30032 1 75 . 1 1 10 10 GLY N N 15 111.529 . . 1 . 212 1 A 10 GLY N . 30032 1 76 . 1 1 11 11 ASP H H 1 8.197 0.005 . 1 . 54 1 A 11 ASP H . 30032 1 77 . 1 1 11 11 ASP HA H 1 4.189 0.008 . 1 . 55 1 A 11 ASP HA . 30032 1 78 . 1 1 11 11 ASP HB2 H 1 2.062 0.008 . 2 . 56 1 A 11 ASP HB2 . 30032 1 79 . 1 1 11 11 ASP HB3 H 1 1.901 0.01 . 2 . 57 1 A 11 ASP HB3 . 30032 1 80 . 1 1 11 11 ASP CA C 13 55.887 . . 1 . 129 1 A 11 ASP CA . 30032 1 81 . 1 1 11 11 ASP CB C 13 40.842 0.052 . 1 . 166 1 A 11 ASP CB . 30032 1 82 . 1 1 11 11 ASP N N 15 124.473 . . 1 . 195 1 A 11 ASP N . 30032 1 83 . 1 1 12 12 LYS H H 1 7.593 0.003 . 1 . 36 1 A 12 LYS H . 30032 1 84 . 1 1 12 12 LYS HA H 1 4.746 0.005 . 1 . 35 1 A 12 LYS HA . 30032 1 85 . 1 1 12 12 LYS HB2 H 1 1.431 0.012 . 2 . 188 1 A 12 LYS HB2 . 30032 1 86 . 1 1 12 12 LYS HB3 H 1 1.369 . . 2 . 190 1 A 12 LYS HB3 . 30032 1 87 . 1 1 12 12 LYS HG2 H 1 1.119 0.008 . 1 . 42 1 A 12 LYS HG2 . 30032 1 88 . 1 1 12 12 LYS HG3 H 1 1.119 0.008 . 1 . 41 1 A 12 LYS HG3 . 30032 1 89 . 1 1 12 12 LYS HD2 H 1 1.342 0.01 . 2 . 39 1 A 12 LYS HD2 . 30032 1 90 . 1 1 12 12 LYS HD3 H 1 1.378 0.051 . 2 . 40 1 A 12 LYS HD3 . 30032 1 91 . 1 1 12 12 LYS HE2 H 1 2.776 0.006 . 1 . 37 1 A 12 LYS HE2 . 30032 1 92 . 1 1 12 12 LYS HE3 H 1 2.776 0.006 . 1 . 38 1 A 12 LYS HE3 . 30032 1 93 . 1 1 12 12 LYS CB C 13 35.706 0.004 . 1 . 189 1 A 12 LYS CB . 30032 1 94 . 1 1 12 12 LYS CG C 13 24.976 . . 1 . 148 1 A 12 LYS CG . 30032 1 95 . 1 1 12 12 LYS CD C 13 29.054 0.001 . 1 . 191 1 A 12 LYS CD . 30032 1 96 . 1 1 12 12 LYS CE C 13 42.125 . . 1 . 152 1 A 12 LYS CE . 30032 1 97 . 1 1 12 12 LYS N N 15 117.086 . . 1 . 207 1 A 12 LYS N . 30032 1 98 . 1 1 13 13 PHE H H 1 8.540 0.005 . 1 . 24 1 A 13 PHE H . 30032 1 99 . 1 1 13 13 PHE HA H 1 4.496 0.007 . 1 . 25 1 A 13 PHE HA . 30032 1 100 . 1 1 13 13 PHE HB2 H 1 3.249 0.007 . 2 . 26 1 A 13 PHE HB2 . 30032 1 101 . 1 1 13 13 PHE HB3 H 1 2.534 0.004 . 2 . 27 1 A 13 PHE HB3 . 30032 1 102 . 1 1 13 13 PHE HD1 H 1 7.007 0.005 . 1 . 101 1 A 13 PHE HD1 . 30032 1 103 . 1 1 13 13 PHE HD2 H 1 7.007 0.005 . 1 . 101 1 A 13 PHE HD2 . 30032 1 104 . 1 1 13 13 PHE HE1 H 1 6.639 0.006 . 1 . 102 1 A 13 PHE HE1 . 30032 1 105 . 1 1 13 13 PHE HE2 H 1 6.639 0.006 . 1 . 102 1 A 13 PHE HE2 . 30032 1 106 . 1 1 13 13 PHE HZ H 1 6.228 0.009 . 1 . 103 1 A 13 PHE HZ . 30032 1 107 . 1 1 13 13 PHE CB C 13 43.526 . . 1 . 185 1 A 13 PHE CB . 30032 1 108 . 1 1 13 13 PHE CD1 C 13 131.945 . . 1 . 169 1 A 13 PHE CD1 . 30032 1 109 . 1 1 13 13 PHE CD2 C 13 131.945 . . 1 . 169 1 A 13 PHE CD2 . 30032 1 110 . 1 1 13 13 PHE CE1 C 13 130.681 . . 1 . 170 1 A 13 PHE CE1 . 30032 1 111 . 1 1 13 13 PHE CE2 C 13 130.681 . . 1 . 170 1 A 13 PHE CE2 . 30032 1 112 . 1 1 13 13 PHE CZ C 13 129.305 . . 1 . 171 1 A 13 PHE CZ . 30032 1 113 . 1 1 13 13 PHE N N 15 118.038 . . 1 . 202 1 A 13 PHE N . 30032 1 114 . 1 1 14 14 LEU H H 1 8.013 0.009 . 1 . 91 1 A 14 LEU H . 30032 1 115 . 1 1 14 14 LEU HA H 1 4.125 0.009 . 1 . 92 1 A 14 LEU HA . 30032 1 116 . 1 1 14 14 LEU HB2 H 1 2.012 0.003 . 2 . 94 1 A 14 LEU HB2 . 30032 1 117 . 1 1 14 14 LEU HB3 H 1 1.861 0.007 . 2 . 95 1 A 14 LEU HB3 . 30032 1 118 . 1 1 14 14 LEU HG H 1 2.258 0.005 . 1 . 93 1 A 14 LEU HG . 30032 1 119 . 1 1 14 14 LEU CA C 13 55.718 . . 1 . 122 1 A 14 LEU CA . 30032 1 120 . 1 1 14 14 LEU CB C 13 29.206 0.194 . 1 . 180 1 A 14 LEU CB . 30032 1 121 . 1 1 14 14 LEU CG C 13 18.506 . . 1 . 149 1 A 14 LEU CG . 30032 1 122 . 1 1 15 15 ASP H H 1 8.895 0.003 . 1 . 88 1 A 15 ASP H . 30032 1 123 . 1 1 15 15 ASP HA H 1 4.264 0.004 . 1 . 70 1 A 15 ASP HA . 30032 1 124 . 1 1 15 15 ASP HB2 H 1 3.003 0.009 . 2 . 89 1 A 15 ASP HB2 . 30032 1 125 . 1 1 15 15 ASP HB3 H 1 2.887 0.007 . 2 . 90 1 A 15 ASP HB3 . 30032 1 126 . 1 1 15 15 ASP CA C 13 56.098 . . 1 . 184 1 A 15 ASP CA . 30032 1 127 . 1 1 15 15 ASP N N 15 116.928 . . 1 . 203 1 A 15 ASP N . 30032 1 128 . 1 1 16 16 ALA H H 1 8.029 0.004 . 1 . 86 1 A 16 ALA H . 30032 1 129 . 1 1 16 16 ALA HA H 1 3.152 0.006 . 1 . 85 1 A 16 ALA HA . 30032 1 130 . 1 1 16 16 ALA HB1 H 1 0.994 0.005 . 1 . 87 1 A 16 ALA HB1 . 30032 1 131 . 1 1 16 16 ALA HB2 H 1 0.994 0.005 . 1 . 87 1 A 16 ALA HB2 . 30032 1 132 . 1 1 16 16 ALA HB3 H 1 0.994 0.005 . 1 . 87 1 A 16 ALA HB3 . 30032 1 133 . 1 1 16 16 ALA CA C 13 54.332 . . 1 . 134 1 A 16 ALA CA . 30032 1 134 . 1 1 16 16 ALA CB C 13 18.288 . . 1 . 145 1 A 16 ALA CB . 30032 1 135 . 1 1 17 17 ASN H H 1 8.354 0.001 . 1 . 97 1 A 17 ASN H . 30032 1 136 . 1 1 17 17 ASN HA H 1 4.240 0.009 . 1 . 96 1 A 17 ASN HA . 30032 1 137 . 1 1 17 17 ASN HB2 H 1 2.575 0.012 . 2 . 98 1 A 17 ASN HB2 . 30032 1 138 . 1 1 17 17 ASN HB3 H 1 2.634 0.008 . 2 . 99 1 A 17 ASN HB3 . 30032 1 139 . 1 1 17 17 ASN CB C 13 38.024 0.019 . 1 . 153 1 A 17 ASN CB . 30032 1 140 . 1 1 17 17 ASN N N 15 119.199 . . 1 . 200 1 A 17 ASN N . 30032 1 141 . 1 1 18 18 SER H H 1 8.603 0.005 . 1 . 9 1 A 18 SER H . 30032 1 142 . 1 1 18 18 SER HA H 1 3.917 0.005 . 1 . 10 1 A 18 SER HA . 30032 1 143 . 1 1 18 18 SER HB2 H 1 3.790 0.006 . 1 . 12 1 A 18 SER HB2 . 30032 1 144 . 1 1 18 18 SER HB3 H 1 3.790 0.006 . 1 . 11 1 A 18 SER HB3 . 30032 1 145 . 1 1 18 18 SER CA C 13 61.878 . . 1 . 158 1 A 18 SER CA . 30032 1 146 . 1 1 18 18 SER N N 15 118.422 . . 1 . 201 1 A 18 SER N . 30032 1 147 . 1 1 19 19 LEU H H 1 6.794 0.004 . 1 . 71 1 A 19 LEU H . 30032 1 148 . 1 1 19 19 LEU HA H 1 3.069 0.007 . 1 . 80 1 A 19 LEU HA . 30032 1 149 . 1 1 19 19 LEU HB2 H 1 1.448 0.009 . 2 . 79 1 A 19 LEU HB2 . 30032 1 150 . 1 1 19 19 LEU HB3 H 1 1.626 0.005 . 2 . 81 1 A 19 LEU HB3 . 30032 1 151 . 1 1 19 19 LEU HG H 1 1.105 0.003 . 1 . 82 1 A 19 LEU HG . 30032 1 152 . 1 1 19 19 LEU HD11 H 1 0.734 0.003 . 2 . 83 1 A 19 LEU HD11 . 30032 1 153 . 1 1 19 19 LEU HD12 H 1 0.734 0.003 . 2 . 83 1 A 19 LEU HD12 . 30032 1 154 . 1 1 19 19 LEU HD13 H 1 0.734 0.003 . 2 . 83 1 A 19 LEU HD13 . 30032 1 155 . 1 1 19 19 LEU HD21 H 1 0.859 0.004 . 2 . 84 1 A 19 LEU HD21 . 30032 1 156 . 1 1 19 19 LEU HD22 H 1 0.859 0.004 . 2 . 84 1 A 19 LEU HD22 . 30032 1 157 . 1 1 19 19 LEU HD23 H 1 0.859 0.004 . 2 . 84 1 A 19 LEU HD23 . 30032 1 158 . 1 1 19 19 LEU CA C 13 57.822 . . 1 . 133 1 A 19 LEU CA . 30032 1 159 . 1 1 19 19 LEU N N 15 122.785 . . 1 . 194 1 A 19 LEU N . 30032 1 160 . 1 1 20 20 ALA H H 1 7.735 0.006 . 1 . 33 1 A 20 ALA H . 30032 1 161 . 1 1 20 20 ALA HA H 1 3.911 0.005 . 1 . 32 1 A 20 ALA HA . 30032 1 162 . 1 1 20 20 ALA HB1 H 1 1.297 0.006 . 1 . 34 1 A 20 ALA HB1 . 30032 1 163 . 1 1 20 20 ALA HB2 H 1 1.297 0.006 . 1 . 34 1 A 20 ALA HB2 . 30032 1 164 . 1 1 20 20 ALA HB3 H 1 1.297 0.006 . 1 . 34 1 A 20 ALA HB3 . 30032 1 165 . 1 1 20 20 ALA CA C 13 54.952 . . 1 . 157 1 A 20 ALA CA . 30032 1 166 . 1 1 20 20 ALA CB C 13 17.838 . . 1 . 150 1 A 20 ALA CB . 30032 1 167 . 1 1 20 20 ALA N N 15 120.848 . . 1 . 198 1 A 20 ALA N . 30032 1 168 . 1 1 21 21 GLN H H 1 7.634 0.004 . 1 . 45 1 A 21 GLN H . 30032 1 169 . 1 1 21 21 GLN HA H 1 3.796 0.006 . 1 . 46 1 A 21 GLN HA . 30032 1 170 . 1 1 21 21 GLN HB2 H 1 2.252 0.006 . 1 . 49 1 A 21 GLN HB2 . 30032 1 171 . 1 1 21 21 GLN HB3 H 1 2.252 0.006 . 1 . 50 1 A 21 GLN HB3 . 30032 1 172 . 1 1 21 21 GLN HG2 H 1 1.895 0.006 . 2 . 51 1 A 21 GLN HG2 . 30032 1 173 . 1 1 21 21 GLN HG3 H 1 1.857 0.003 . 2 . 52 1 A 21 GLN HG3 . 30032 1 174 . 1 1 21 21 GLN HE21 H 1 7.611 0.003 . 1 . 256 1 A 21 GLN HE21 . 30032 1 175 . 1 1 21 21 GLN HE22 H 1 6.788 0.003 . 1 . 257 1 A 21 GLN HE22 . 30032 1 176 . 1 1 21 21 GLN CA C 13 58.007 . . 1 . 131 1 A 21 GLN CA . 30032 1 177 . 1 1 21 21 GLN CB C 13 31.363 . . 1 . 161 1 A 21 GLN CB . 30032 1 178 . 1 1 21 21 GLN N N 15 115.159 . . 1 . 209 1 A 21 GLN N . 30032 1 179 . 1 1 21 21 GLN NE2 N 15 113.881 0.022 . 1 . 258 1 A 21 GLN NE2 . 30032 1 180 . 1 1 22 22 HIS H H 1 7.293 0.004 . 1 . 29 1 A 22 HIS H . 30032 1 181 . 1 1 22 22 HIS HA H 1 4.035 0.009 . 1 . 28 1 A 22 HIS HA . 30032 1 182 . 1 1 22 22 HIS HB2 H 1 2.918 0.01 . 2 . 30 1 A 22 HIS HB2 . 30032 1 183 . 1 1 22 22 HIS HB3 H 1 2.600 0.009 . 2 . 31 1 A 22 HIS HB3 . 30032 1 184 . 1 1 22 22 HIS HD2 H 1 6.798 0.006 . 1 . 58 1 A 22 HIS HD2 . 30032 1 185 . 1 1 22 22 HIS HE1 H 1 7.901 0.006 . 1 . 193 1 A 22 HIS HE1 . 30032 1 186 . 1 1 22 22 HIS CA C 13 59.487 . . 1 . 159 1 A 22 HIS CA . 30032 1 187 . 1 1 22 22 HIS CB C 13 28.542 0.005 . 1 . 186 1 A 22 HIS CB . 30032 1 188 . 1 1 22 22 HIS CD2 C 13 126.951 . . 1 . 168 1 A 22 HIS CD2 . 30032 1 189 . 1 1 22 22 HIS N N 15 119.329 . . 1 . 204 1 A 22 HIS N . 30032 1 190 . 1 1 23 23 VAL H H 1 8.246 0.004 . 1 . 2 1 A 23 VAL H . 30032 1 191 . 1 1 23 23 VAL HA H 1 3.467 0.007 . 1 . 1 1 A 23 VAL HA . 30032 1 192 . 1 1 23 23 VAL HB H 1 2.225 0.006 . 1 . 3 1 A 23 VAL HB . 30032 1 193 . 1 1 23 23 VAL HG11 H 1 1.168 0.005 . 2 . 4 1 A 23 VAL HG11 . 30032 1 194 . 1 1 23 23 VAL HG12 H 1 1.168 0.005 . 2 . 4 1 A 23 VAL HG12 . 30032 1 195 . 1 1 23 23 VAL HG13 H 1 1.168 0.005 . 2 . 4 1 A 23 VAL HG13 . 30032 1 196 . 1 1 23 23 VAL HG21 H 1 1.061 0.008 . 2 . 5 1 A 23 VAL HG21 . 30032 1 197 . 1 1 23 23 VAL HG22 H 1 1.061 0.008 . 2 . 5 1 A 23 VAL HG22 . 30032 1 198 . 1 1 23 23 VAL HG23 H 1 1.061 0.008 . 2 . 5 1 A 23 VAL HG23 . 30032 1 199 . 1 1 23 23 VAL CA C 13 65.937 . . 1 . 132 1 A 23 VAL CA . 30032 1 200 . 1 1 23 23 VAL CG1 C 13 21.886 . . 1 . 147 1 A 23 VAL CG1 . 30032 1 201 . 1 1 23 23 VAL N N 15 113.369 . . 1 . 211 1 A 23 VAL N . 30032 1 202 . 1 1 24 24 ARG H H 1 6.829 0.006 . 1 . 53 1 A 24 ARG H . 30032 1 203 . 1 1 24 24 ARG HA H 1 3.931 0.007 . 1 . 72 1 A 24 ARG HA . 30032 1 204 . 1 1 24 24 ARG HB2 H 1 1.710 0.017 . 2 . 75 1 A 24 ARG HB2 . 30032 1 205 . 1 1 24 24 ARG HB3 H 1 1.638 0.011 . 2 . 76 1 A 24 ARG HB3 . 30032 1 206 . 1 1 24 24 ARG HG2 H 1 1.498 0.006 . 1 . 78 1 A 24 ARG HG2 . 30032 1 207 . 1 1 24 24 ARG HG3 H 1 1.498 0.006 . 1 . 77 1 A 24 ARG HG3 . 30032 1 208 . 1 1 24 24 ARG HD2 H 1 3.057 0.006 . 1 . 73 1 A 24 ARG HD2 . 30032 1 209 . 1 1 24 24 ARG HD3 H 1 3.057 0.006 . 1 . 74 1 A 24 ARG HD3 . 30032 1 210 . 1 1 24 24 ARG CA C 13 58.532 . . 1 . 156 1 A 24 ARG CA . 30032 1 211 . 1 1 24 24 ARG CB C 13 30.043 0.045 . 1 . 155 1 A 24 ARG CB . 30032 1 212 . 1 1 24 24 ARG CG C 13 27.312 . . 1 . 174 1 A 24 ARG CG . 30032 1 213 . 1 1 24 24 ARG CD C 13 43.396 . . 1 . 151 1 A 24 ARG CD . 30032 1 214 . 1 1 24 24 ARG N N 15 118.587 . . 1 . 205 1 A 24 ARG N . 30032 1 215 . 1 1 25 25 ILE H H 1 7.688 0.005 . 1 . 61 1 A 25 ILE H . 30032 1 216 . 1 1 25 25 ILE HA H 1 3.799 0.011 . 1 . 62 1 A 25 ILE HA . 30032 1 217 . 1 1 25 25 ILE HB H 1 1.562 0.006 . 1 . 63 1 A 25 ILE HB . 30032 1 218 . 1 1 25 25 ILE HG12 H 1 0.768 0.004 . 2 . 139 1 A 25 ILE HG12 . 30032 1 219 . 1 1 25 25 ILE HG13 H 1 0.621 0.008 . 2 . 140 1 A 25 ILE HG13 . 30032 1 220 . 1 1 25 25 ILE HG21 H 1 0.445 0.008 . 1 . 65 1 A 25 ILE HG21 . 30032 1 221 . 1 1 25 25 ILE HG22 H 1 0.445 0.008 . 1 . 65 1 A 25 ILE HG22 . 30032 1 222 . 1 1 25 25 ILE HG23 H 1 0.445 0.008 . 1 . 65 1 A 25 ILE HG23 . 30032 1 223 . 1 1 25 25 ILE HD11 H 1 0.534 0.008 . 1 . 64 1 A 25 ILE HD11 . 30032 1 224 . 1 1 25 25 ILE HD12 H 1 0.534 0.008 . 1 . 64 1 A 25 ILE HD12 . 30032 1 225 . 1 1 25 25 ILE HD13 H 1 0.534 0.008 . 1 . 64 1 A 25 ILE HD13 . 30032 1 226 . 1 1 25 25 ILE CA C 13 62.615 . . 1 . 130 1 A 25 ILE CA . 30032 1 227 . 1 1 25 25 ILE CB C 13 37.691 . . 1 . 162 1 A 25 ILE CB . 30032 1 228 . 1 1 25 25 ILE CG1 C 13 24.701 . . 1 . 141 1 A 25 ILE CG1 . 30032 1 229 . 1 1 25 25 ILE CG2 C 13 16.422 . . 1 . 276 1 A 25 ILE CG2 . 30032 1 230 . 1 1 25 25 ILE CD1 C 13 14.075 . . 1 . 137 1 A 25 ILE CD1 . 30032 1 231 . 1 1 25 25 ILE N N 15 116.323 . . 1 . 208 1 A 25 ILE N . 30032 1 232 . 1 1 26 26 HIS H H 1 7.164 0.003 . 1 . 59 1 A 26 HIS H . 30032 1 233 . 1 1 26 26 HIS HB2 H 1 3.145 0.012 . 2 . 44 1 A 26 HIS HB2 . 30032 1 234 . 1 1 26 26 HIS HB3 H 1 3.123 0.007 . 2 . 60 1 A 26 HIS HB3 . 30032 1 235 . 1 1 26 26 HIS HD2 H 1 6.638 0.007 . 1 . 43 1 A 26 HIS HD2 . 30032 1 236 . 1 1 26 26 HIS HE1 H 1 7.872 0.008 . 1 . 100 1 A 26 HIS HE1 . 30032 1 237 . 1 1 26 26 HIS CB C 13 28.338 . . 1 . 187 1 A 26 HIS CB . 30032 1 238 . 1 1 26 26 HIS CD2 C 13 127.417 . . 1 . 167 1 A 26 HIS CD2 . 30032 1 239 . 1 1 26 26 HIS N N 15 117.565 . . 1 . 206 1 A 26 HIS N . 30032 1 240 . 1 1 27 27 THR H H 1 7.625 0.002 . 1 . 124 1 A 27 THR H . 30032 1 241 . 1 1 27 27 THR HA H 1 4.152 0.007 . 1 . 123 1 A 27 THR HA . 30032 1 242 . 1 1 27 27 THR HB H 1 4.127 0.006 . 1 . 126 1 A 27 THR HB . 30032 1 243 . 1 1 27 27 THR HG21 H 1 1.083 0.005 . 1 . 125 1 A 27 THR HG21 . 30032 1 244 . 1 1 27 27 THR HG22 H 1 1.083 0.005 . 1 . 125 1 A 27 THR HG22 . 30032 1 245 . 1 1 27 27 THR HG23 H 1 1.083 0.005 . 1 . 125 1 A 27 THR HG23 . 30032 1 246 . 1 1 27 27 THR CA C 13 62.452 . . 1 . 160 1 A 27 THR CA . 30032 1 247 . 1 1 27 27 THR CB C 13 69.619 . . 1 . 127 1 A 27 THR CB . 30032 1 248 . 1 1 27 27 THR CG2 C 13 21.492 . . 1 . 146 1 A 27 THR CG2 . 30032 1 249 . 1 1 27 27 THR N N 15 113.024 . . 1 . 210 1 A 27 THR N . 30032 1 250 . 1 1 28 28 ALA H H 1 8.014 0.003 . 1 . 181 1 A 28 ALA H . 30032 1 251 . 1 1 28 28 ALA HA H 1 4.158 0.009 . 1 . 176 1 A 28 ALA HA . 30032 1 252 . 1 1 28 28 ALA HB1 H 1 1.272 0.007 . 1 . 177 1 A 28 ALA HB1 . 30032 1 253 . 1 1 28 28 ALA HB2 H 1 1.272 0.007 . 1 . 177 1 A 28 ALA HB2 . 30032 1 254 . 1 1 28 28 ALA HB3 H 1 1.272 0.007 . 1 . 177 1 A 28 ALA HB3 . 30032 1 255 . 1 1 28 28 ALA CA C 13 52.854 . . 1 . 179 1 A 28 ALA CA . 30032 1 256 . 1 1 28 28 ALA CB C 13 18.695 . . 1 . 178 1 A 28 ALA CB . 30032 1 257 . 1 1 29 29 GLN H H 1 7.311 0.007 . 1 . 267 1 A 29 GLN H . 30032 1 258 . 1 1 29 29 GLN HA H 1 4.352 0.012 . 1 . 268 1 A 29 GLN HA . 30032 1 259 . 1 1 29 29 GLN HB2 H 1 2.566 0.003 . 1 . 272 1 A 29 GLN HB2 . 30032 1 260 . 1 1 29 29 GLN HB3 H 1 2.565 0.003 . 1 . 271 1 A 29 GLN HB3 . 30032 1 261 . 1 1 29 29 GLN HG2 H 1 2.643 0.012 . 1 . 269 1 A 29 GLN HG2 . 30032 1 262 . 1 1 29 29 GLN HG3 H 1 2.643 0.012 . 1 . 270 1 A 29 GLN HG3 . 30032 1 263 . 1 1 29 29 GLN CB C 13 43.649 . . 1 . 278 1 A 29 GLN CB . 30032 1 264 . 1 1 29 29 GLN CG C 13 43.555 . . 1 . 277 1 A 29 GLN CG . 30032 1 265 . 1 1 29 29 GLN N N 15 113.145 . . 1 . 280 1 A 29 GLN N . 30032 1 stop_ save_