data_5276 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5276 _Entry.Title ; NMR Structure of the Domain-I of the Kazal-type Thrombin Inhibitor Dipetalin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-02-06 _Entry.Accession_date 2002-02-06 _Entry.Last_release_date 2002-02-06 _Entry.Original_release_date 2002-02-06 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 B. Schlott . . . . 5276 2 J. Wohnert . . . . 5276 3 C. Icke . . . . 5276 4 M. Hartmann . . . . 5276 5 R. Ramachandran . . . . 5276 6 K.-H. Guhrs . . . . 5276 7 E. Glusa . . . . 5276 8 J. Flemming . . . . 5276 9 M. Gorlach . . . . 5276 10 F. Grosse . . . . 5276 11 O. Ohlenschlager . . . . 5276 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5276 coupling_constants 1 5276 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 183 5276 '15N chemical shifts' 53 5276 '1H chemical shifts' 303 5276 'coupling constants' 50 5276 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 . . 2002-09-11 . original author 'Original release' 5276 1 . . 2004-07-12 . update BMRB 'Links to related BMRB entries inserted' 5276 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 6242 'two-domain Thrombin inhibitor Dipetalin' 5276 PDB 1KMA 'BMRB Entry Tracking System' 5276 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5276 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22047862 _Citation.DOI . _Citation.PubMed_ID 12051857 _Citation.Full_citation . _Citation.Title ; Interaction of Kazal-type Inhibitor Domains with Serine Proteinases: Biochemical and Structural Studies ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 318 _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 533 _Citation.Page_last 546 _Citation.Year 2002 _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 B. Schlott . . . . 5276 1 2 J. Wohnert . . . . 5276 1 3 C. Icke . . . . 5276 1 4 M. Hartmann . . . . 5276 1 5 R. Ramachandran . . . . 5276 1 6 K-H. Guhrs . . . . 5276 1 7 E. Glusa . . . . 5276 1 8 J. Flemming . . . . 5276 1 9 M. Gorlach . . . . 5276 1 10 F. Grosse . . . . 5276 1 11 O. Ohlenschlager . . . . 5276 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Kazal-type 5276 1 'disulphide-rich small alpha+beta fold' 5276 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_DIPETALIN _Assembly.Sf_category assembly _Assembly.Sf_framecode system_DIPETALIN _Assembly.Entry_ID 5276 _Assembly.ID 1 _Assembly.Name DIPETALIN _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 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5276 1 stop_ 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 DIPETALIN 1 $DIPETALIN . . . native . . . . . 5276 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_asym_ID_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_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 6 6 SG . 1 . 1 CYS 31 31 SG . . . . . . . . . . . . 5276 1 2 disulfide single . 1 . 1 CYS 8 8 SG . 1 . 1 CYS 27 27 SG . . . . . . . . . . . . 5276 1 3 disulfide single . 1 . 1 CYS 16 16 SG . 1 . 1 CYS 48 48 SG . . . . . . . . . . . . 5276 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1KMA . . . . . . 5276 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID DIPETALIN abbreviation 5276 1 DIPETALIN system 5276 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DIPETALIN _Entity.Sf_category entity _Entity.Sf_framecode DIPETALIN _Entity.Entry_ID 5276 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DIPETALIN _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; FQGNPCECPRALHRVCGSDG NTYSNPCMLTCAKHEGNPDL VQVHEGPCDEHDHDF ; _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 . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 55 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 6242 . Dipetalin-I+II . . . . . 100.00 108 100.00 100.00 4.92e-25 . . . . 5276 1 2 no PDB 1KMA . 'Nmr Structure Of The Domain-I Of The Kazal-Type Thrombin Inhibitor Dipetalin' . . . . . 100.00 55 100.00 100.00 6.64e-25 . . . . 5276 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID DIPETALIN abbreviation 5276 1 DIPETALIN common 5276 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 . PHE . 5276 1 2 . GLN . 5276 1 3 . GLY . 5276 1 4 . ASN . 5276 1 5 . PRO . 5276 1 6 . CYS . 5276 1 7 . GLU . 5276 1 8 . CYS . 5276 1 9 . PRO . 5276 1 10 . ARG . 5276 1 11 . ALA . 5276 1 12 . LEU . 5276 1 13 . HIS . 5276 1 14 . ARG . 5276 1 15 . VAL . 5276 1 16 . CYS . 5276 1 17 . GLY . 5276 1 18 . SER . 5276 1 19 . ASP . 5276 1 20 . GLY . 5276 1 21 . ASN . 5276 1 22 . THR . 5276 1 23 . TYR . 5276 1 24 . SER . 5276 1 25 . ASN . 5276 1 26 . PRO . 5276 1 27 . CYS . 5276 1 28 . MET . 5276 1 29 . LEU . 5276 1 30 . THR . 5276 1 31 . CYS . 5276 1 32 . ALA . 5276 1 33 . LYS . 5276 1 34 . HIS . 5276 1 35 . GLU . 5276 1 36 . GLY . 5276 1 37 . ASN . 5276 1 38 . PRO . 5276 1 39 . ASP . 5276 1 40 . LEU . 5276 1 41 . VAL . 5276 1 42 . GLN . 5276 1 43 . VAL . 5276 1 44 . HIS . 5276 1 45 . GLU . 5276 1 46 . GLY . 5276 1 47 . PRO . 5276 1 48 . CYS . 5276 1 49 . ASP . 5276 1 50 . GLU . 5276 1 51 . HIS . 5276 1 52 . ASP . 5276 1 53 . HIS . 5276 1 54 . ASP . 5276 1 55 . PHE . 5276 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 . PHE 1 1 5276 1 . GLN 2 2 5276 1 . GLY 3 3 5276 1 . ASN 4 4 5276 1 . PRO 5 5 5276 1 . CYS 6 6 5276 1 . GLU 7 7 5276 1 . CYS 8 8 5276 1 . PRO 9 9 5276 1 . ARG 10 10 5276 1 . ALA 11 11 5276 1 . LEU 12 12 5276 1 . HIS 13 13 5276 1 . ARG 14 14 5276 1 . VAL 15 15 5276 1 . CYS 16 16 5276 1 . GLY 17 17 5276 1 . SER 18 18 5276 1 . ASP 19 19 5276 1 . GLY 20 20 5276 1 . ASN 21 21 5276 1 . THR 22 22 5276 1 . TYR 23 23 5276 1 . SER 24 24 5276 1 . ASN 25 25 5276 1 . PRO 26 26 5276 1 . CYS 27 27 5276 1 . MET 28 28 5276 1 . LEU 29 29 5276 1 . THR 30 30 5276 1 . CYS 31 31 5276 1 . ALA 32 32 5276 1 . LYS 33 33 5276 1 . HIS 34 34 5276 1 . GLU 35 35 5276 1 . GLY 36 36 5276 1 . ASN 37 37 5276 1 . PRO 38 38 5276 1 . ASP 39 39 5276 1 . LEU 40 40 5276 1 . VAL 41 41 5276 1 . GLN 42 42 5276 1 . VAL 43 43 5276 1 . HIS 44 44 5276 1 . GLU 45 45 5276 1 . GLY 46 46 5276 1 . PRO 47 47 5276 1 . CYS 48 48 5276 1 . ASP 49 49 5276 1 . GLU 50 50 5276 1 . HIS 51 51 5276 1 . ASP 52 52 5276 1 . HIS 53 53 5276 1 . ASP 54 54 5276 1 . PHE 55 55 5276 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 5276 _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 $DIPETALIN . 72496 . . 'Dipetalogaster maximus' 'Dipetalogaster maximus' . . Eukaryota Metazoa Dipetalogaster maximus . . . . . . . . . . . . . 5276 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 5276 _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 $DIPETALIN . 'recombinant technology' 'Escherichia coli' 'E. COLI' . . Escherichia coli TG1 . . . . . pMEX6 . . . 5276 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5276 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 DIPETALIN [U-15N] . . 1 $DIPETALIN . . 1 . . mM . . . . 5276 1 2 'phosphate buffer' . . . . . . . 50 . . mM . . . . 5276 1 3 NaCl . . . . . . . 100 . . mM . . . . 5276 1 4 EDTA . . . . . . . 0.1 . . mM . . . . 5276 1 5 D2O . . . . . . . 6 . . % . . . . 5276 1 6 H2O . . . . . . . 94 . . % . . . . 5276 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5276 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 DIPETALIN '[U-15N; U-13C]' . . 1 $DIPETALIN . . 1.37 . . mM . . . . 5276 2 2 'phosphate buffer' . . . . . . . 50 . . mM . . . . 5276 2 3 NaCl . . . . . . . 100 . . mM . . . . 5276 2 4 EDTA . . . . . . . 0.1 . . mM . . . . 5276 2 5 D2O . . . . . . . 6 . . % . . . . 5276 2 6 H2O . . . . . . . 94 . . % . . . . 5276 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 5276 _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 pH 6.68 . n/a 5276 1 pressure 1 . atm 5276 1 temperature 288 . K 5276 1 stop_ save_ ############################ # Computer software used # ############################ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 5276 _Software.ID 1 _Software.Type . _Software.Name DYANA _Software.Version 1.5 _Software.DOI . _Software.Details Guentert loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 5276 1 stop_ save_ save_OPAL _Software.Sf_category software _Software.Sf_framecode OPAL _Software.Entry_ID 5276 _Software.ID 2 _Software.Type . _Software.Name OPAL _Software.Version 2.6 _Software.DOI . _Software.Details Luginbuehl loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 5276 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5276 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5276 _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 Varian INOVA . 600 . . . 5276 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 5276 _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 '3D 15N-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5276 1 2 '3D 13C-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5276 1 3 HNHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5276 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5276 _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 DIOXANE 'methylene carbons' . . . . ppm 67.80 external direct 1.0 . . . . . 5276 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 external direct 1.0 . . . . . 5276 1 N 15 NH4Cl nitrogen . . . . ppm 24.93 external direct 1.0 . . . . . 5276 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5276 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 '3D 15N-separated NOESY' . . . 5276 1 2 '3D 13C-separated NOESY' . . . 5276 1 3 HNHA . . . 5276 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 1 1 PHE CA C 13 55.8 0.2 . 1 . . . . . . . . . 5276 1 2 . 1 1 1 1 PHE HA H 1 4.03 0.02 . 1 . . . . . . . . . 5276 1 3 . 1 1 1 1 PHE CB C 13 34.3 0.2 . 1 . . . . . . . . . 5276 1 4 . 1 1 1 1 PHE HB2 H 1 1.96 0.02 . 1 . . . . . . . . . 5276 1 5 . 1 1 1 1 PHE HB3 H 1 1.96 0.02 . 1 . . . . . . . . . 5276 1 6 . 1 1 1 1 PHE C C 13 175.2 0.2 . 1 . . . . . . . . . 5276 1 7 . 1 1 2 2 GLN N N 15 120.2 0.2 . 1 . . . . . . . . . 5276 1 8 . 1 1 2 2 GLN H H 1 8.37 0.02 . 1 . . . . . . . . . 5276 1 9 . 1 1 2 2 GLN CA C 13 54.3 0.2 . 1 . . . . . . . . . 5276 1 10 . 1 1 2 2 GLN HA H 1 4.18 0.02 . 1 . . . . . . . . . 5276 1 11 . 1 1 2 2 GLN CB C 13 27.9 0.2 . 1 . . . . . . . . . 5276 1 12 . 1 1 2 2 GLN HB2 H 1 1.92 0.02 . 2 . . . . . . . . . 5276 1 13 . 1 1 2 2 GLN HB3 H 1 1.79 0.02 . 2 . . . . . . . . . 5276 1 14 . 1 1 2 2 GLN CG C 13 32.1 0.2 . 1 . . . . . . . . . 5276 1 15 . 1 1 2 2 GLN HG2 H 1 2.16 0.02 . 1 . . . . . . . . . 5276 1 16 . 1 1 2 2 GLN HG3 H 1 2.16 0.02 . 1 . . . . . . . . . 5276 1 17 . 1 1 2 2 GLN NE2 N 15 114.2 0.2 . 1 . . . . . . . . . 5276 1 18 . 1 1 2 2 GLN HE21 H 1 7.48 0.02 . 2 . . . . . . . . . 5276 1 19 . 1 1 2 2 GLN HE22 H 1 6.79 0.02 . 2 . . . . . . . . . 5276 1 20 . 1 1 2 2 GLN C C 13 173.9 0.2 . 1 . . . . . . . . . 5276 1 21 . 1 1 3 3 GLY N N 15 111.8 0.2 . 1 . . . . . . . . . 5276 1 22 . 1 1 3 3 GLY H H 1 8.04 0.02 . 1 . . . . . . . . . 5276 1 23 . 1 1 3 3 GLY CA C 13 43.4 0.2 . 1 . . . . . . . . . 5276 1 24 . 1 1 3 3 GLY HA2 H 1 3.76 0.02 . 1 . . . . . . . . . 5276 1 25 . 1 1 3 3 GLY HA3 H 1 3.76 0.02 . 1 . . . . . . . . . 5276 1 26 . 1 1 3 3 GLY C C 13 171.9 0.2 . 1 . . . . . . . . . 5276 1 27 . 1 1 4 4 ASN N N 15 121.0 0.2 . 1 . . . . . . . . . 5276 1 28 . 1 1 4 4 ASN H H 1 8.29 0.02 . 1 . . . . . . . . . 5276 1 29 . 1 1 4 4 ASN CA C 13 49.6 0.2 . 1 . . . . . . . . . 5276 1 30 . 1 1 4 4 ASN HA H 1 4.88 0.02 . 1 . . . . . . . . . 5276 1 31 . 1 1 4 4 ASN CB C 13 37.2 0.2 . 1 . . . . . . . . . 5276 1 32 . 1 1 4 4 ASN HB2 H 1 2.71 0.02 . 2 . . . . . . . . . 5276 1 33 . 1 1 4 4 ASN HB3 H 1 2.57 0.02 . 2 . . . . . . . . . 5276 1 34 . 1 1 4 4 ASN ND2 N 15 114.4 0.2 . 1 . . . . . . . . . 5276 1 35 . 1 1 4 4 ASN HD21 H 1 7.56 0.02 . 2 . . . . . . . . . 5276 1 36 . 1 1 4 4 ASN HD22 H 1 6.98 0.02 . 2 . . . . . . . . . 5276 1 37 . 1 1 5 5 PRO CD C 13 49.4 0.2 . 1 . . . . . . . . . 5276 1 38 . 1 1 5 5 PRO CA C 13 62.2 0.2 . 1 . . . . . . . . . 5276 1 39 . 1 1 5 5 PRO HA H 1 4.27 0.02 . 1 . . . . . . . . . 5276 1 40 . 1 1 5 5 PRO CB C 13 30.7 0.2 . 1 . . . . . . . . . 5276 1 41 . 1 1 5 5 PRO HB2 H 1 2.08 0.02 . 2 . . . . . . . . . 5276 1 42 . 1 1 5 5 PRO HB3 H 1 1.74 0.02 . 2 . . . . . . . . . 5276 1 43 . 1 1 5 5 PRO CG C 13 25.6 0.2 . 1 . . . . . . . . . 5276 1 44 . 1 1 5 5 PRO HG2 H 1 1.73 0.02 . 1 . . . . . . . . . 5276 1 45 . 1 1 5 5 PRO HG3 H 1 1.73 0.02 . 1 . . . . . . . . . 5276 1 46 . 1 1 5 5 PRO HD2 H 1 3.65 0.02 . 2 . . . . . . . . . 5276 1 47 . 1 1 5 5 PRO HD3 H 1 3.51 0.02 . 2 . . . . . . . . . 5276 1 48 . 1 1 9 9 PRO CD C 13 49.4 0.2 . 1 . . . . . . . . . 5276 1 49 . 1 1 9 9 PRO CA C 13 60.8 0.2 . 1 . . . . . . . . . 5276 1 50 . 1 1 9 9 PRO HA H 1 4.47 0.02 . 1 . . . . . . . . . 5276 1 51 . 1 1 9 9 PRO CB C 13 30.9 0.2 . 1 . . . . . . . . . 5276 1 52 . 1 1 9 9 PRO HB2 H 1 2.37 0.02 . 2 . . . . . . . . . 5276 1 53 . 1 1 9 9 PRO HB3 H 1 1.82 0.02 . 2 . . . . . . . . . 5276 1 54 . 1 1 9 9 PRO CG C 13 26.0 0.2 . 1 . . . . . . . . . 5276 1 55 . 1 1 9 9 PRO HG2 H 1 1.98 0.02 . 1 . . . . . . . . . 5276 1 56 . 1 1 9 9 PRO HG3 H 1 1.98 0.02 . 1 . . . . . . . . . 5276 1 57 . 1 1 9 9 PRO HD2 H 1 3.90 0.02 . 2 . . . . . . . . . 5276 1 58 . 1 1 9 9 PRO HD3 H 1 3.44 0.02 . 2 . . . . . . . . . 5276 1 59 . 1 1 9 9 PRO C C 13 174.9 0.2 . 1 . . . . . . . . . 5276 1 60 . 1 1 10 10 ARG N N 15 121.2 0.2 . 1 . . . . . . . . . 5276 1 61 . 1 1 10 10 ARG H H 1 8.48 0.02 . 1 . . . . . . . . . 5276 1 62 . 1 1 10 10 ARG CA C 13 54.7 0.2 . 1 . . . . . . . . . 5276 1 63 . 1 1 10 10 ARG HA H 1 4.04 0.02 . 1 . . . . . . . . . 5276 1 64 . 1 1 10 10 ARG CB C 13 28.5 0.2 . 1 . . . . . . . . . 5276 1 65 . 1 1 10 10 ARG HB2 H 1 1.79 0.02 . 2 . . . . . . . . . 5276 1 66 . 1 1 10 10 ARG HB3 H 1 1.61 0.02 . 2 . . . . . . . . . 5276 1 67 . 1 1 10 10 ARG CG C 13 25.8 0.2 . 1 . . . . . . . . . 5276 1 68 . 1 1 10 10 ARG HG2 H 1 1.56 0.02 . 1 . . . . . . . . . 5276 1 69 . 1 1 10 10 ARG HG3 H 1 1.56 0.02 . 1 . . . . . . . . . 5276 1 70 . 1 1 10 10 ARG CD C 13 41.6 0.2 . 1 . . . . . . . . . 5276 1 71 . 1 1 10 10 ARG HD2 H 1 3.10 0.02 . 1 . . . . . . . . . 5276 1 72 . 1 1 10 10 ARG HD3 H 1 3.10 0.02 . 1 . . . . . . . . . 5276 1 73 . 1 1 10 10 ARG C C 13 175.6 0.2 . 1 . . . . . . . . . 5276 1 74 . 1 1 11 11 ALA N N 15 123.5 0.2 . 1 . . . . . . . . . 5276 1 75 . 1 1 11 11 ALA H H 1 7.24 0.02 . 1 . . . . . . . . . 5276 1 76 . 1 1 11 11 ALA CA C 13 51.2 0.2 . 1 . . . . . . . . . 5276 1 77 . 1 1 11 11 ALA HA H 1 4.04 0.02 . 1 . . . . . . . . . 5276 1 78 . 1 1 11 11 ALA HB1 H 1 1.25 0.02 . 1 . . . . . . . . . 5276 1 79 . 1 1 11 11 ALA HB2 H 1 1.25 0.02 . 1 . . . . . . . . . 5276 1 80 . 1 1 11 11 ALA HB3 H 1 1.25 0.02 . 1 . . . . . . . . . 5276 1 81 . 1 1 11 11 ALA CB C 13 17.7 0.2 . 1 . . . . . . . . . 5276 1 82 . 1 1 11 11 ALA C C 13 175.6 0.2 . 1 . . . . . . . . . 5276 1 83 . 1 1 12 12 LEU N N 15 125.7 0.2 . 1 . . . . . . . . . 5276 1 84 . 1 1 12 12 LEU H H 1 8.52 0.02 . 1 . . . . . . . . . 5276 1 85 . 1 1 12 12 LEU CA C 13 53.8 0.2 . 1 . . . . . . . . . 5276 1 86 . 1 1 12 12 LEU HA H 1 4.34 0.02 . 1 . . . . . . . . . 5276 1 87 . 1 1 12 12 LEU CB C 13 41.5 0.2 . 1 . . . . . . . . . 5276 1 88 . 1 1 12 12 LEU HB2 H 1 1.64 0.02 . 2 . . . . . . . . . 5276 1 89 . 1 1 12 12 LEU HB3 H 1 1.48 0.02 . 2 . . . . . . . . . 5276 1 90 . 1 1 12 12 LEU CG C 13 25.8 0.2 . 1 . . . . . . . . . 5276 1 91 . 1 1 12 12 LEU HG H 1 1.64 0.02 . 1 . . . . . . . . . 5276 1 92 . 1 1 12 12 LEU HD11 H 1 0.90 0.02 . 2 . . . . . . . . . 5276 1 93 . 1 1 12 12 LEU HD12 H 1 0.90 0.02 . 2 . . . . . . . . . 5276 1 94 . 1 1 12 12 LEU HD13 H 1 0.90 0.02 . 2 . . . . . . . . . 5276 1 95 . 1 1 12 12 LEU HD21 H 1 0.84 0.02 . 2 . . . . . . . . . 5276 1 96 . 1 1 12 12 LEU HD22 H 1 0.84 0.02 . 2 . . . . . . . . . 5276 1 97 . 1 1 12 12 LEU HD23 H 1 0.84 0.02 . 2 . . . . . . . . . 5276 1 98 . 1 1 12 12 LEU CD1 C 13 23.3 0.2 . 1 . . . . . . . . . 5276 1 99 . 1 1 12 12 LEU CD2 C 13 22.8 0.2 . 1 . . . . . . . . . 5276 1 100 . 1 1 12 12 LEU C C 13 175.8 0.2 . 1 . . . . . . . . . 5276 1 101 . 1 1 13 13 HIS N N 15 128.2 0.2 . 1 . . . . . . . . . 5276 1 102 . 1 1 13 13 HIS H H 1 9.37 0.02 . 1 . . . . . . . . . 5276 1 103 . 1 1 13 13 HIS CA C 13 53.8 0.2 . 1 . . . . . . . . . 5276 1 104 . 1 1 13 13 HIS HA H 1 4.53 0.02 . 1 . . . . . . . . . 5276 1 105 . 1 1 13 13 HIS CB C 13 28.4 0.2 . 1 . . . . . . . . . 5276 1 106 . 1 1 13 13 HIS HB2 H 1 3.02 0.02 . 2 . . . . . . . . . 5276 1 107 . 1 1 13 13 HIS HB3 H 1 2.89 0.02 . 2 . . . . . . . . . 5276 1 108 . 1 1 13 13 HIS C C 13 170.9 0.2 . 1 . . . . . . . . . 5276 1 109 . 1 1 14 14 ARG N N 15 122.9 0.2 . 1 . . . . . . . . . 5276 1 110 . 1 1 14 14 ARG H H 1 8.31 0.02 . 1 . . . . . . . . . 5276 1 111 . 1 1 14 14 ARG CA C 13 56.7 0.2 . 1 . . . . . . . . . 5276 1 112 . 1 1 14 14 ARG HA H 1 4.34 0.02 . 1 . . . . . . . . . 5276 1 113 . 1 1 14 14 ARG CB C 13 29.5 0.2 . 1 . . . . . . . . . 5276 1 114 . 1 1 14 14 ARG HB2 H 1 1.56 0.02 . 2 . . . . . . . . . 5276 1 115 . 1 1 14 14 ARG HB3 H 1 1.14 0.02 . 2 . . . . . . . . . 5276 1 116 . 1 1 14 14 ARG CG C 13 27.1 0.2 . 1 . . . . . . . . . 5276 1 117 . 1 1 14 14 ARG HG2 H 1 1.78 0.02 . 2 . . . . . . . . . 5276 1 118 . 1 1 14 14 ARG HG3 H 1 1.56 0.02 . 2 . . . . . . . . . 5276 1 119 . 1 1 14 14 ARG CD C 13 42.4 0.2 . 1 . . . . . . . . . 5276 1 120 . 1 1 14 14 ARG HD2 H 1 3.01 0.02 . 1 . . . . . . . . . 5276 1 121 . 1 1 14 14 ARG HD3 H 1 3.01 0.02 . 1 . . . . . . . . . 5276 1 122 . 1 1 14 14 ARG NE N 15 112.3 0.2 . 1 . . . . . . . . . 5276 1 123 . 1 1 14 14 ARG HE H 1 8.34 0.02 . 1 . . . . . . . . . 5276 1 124 . 1 1 14 14 ARG C C 13 176.4 0.2 . 1 . . . . . . . . . 5276 1 125 . 1 1 15 15 VAL N N 15 113.4 0.2 . 1 . . . . . . . . . 5276 1 126 . 1 1 15 15 VAL H H 1 8.29 0.02 . 1 . . . . . . . . . 5276 1 127 . 1 1 15 15 VAL CA C 13 58.2 0.2 . 1 . . . . . . . . . 5276 1 128 . 1 1 15 15 VAL HA H 1 4.61 0.02 . 1 . . . . . . . . . 5276 1 129 . 1 1 15 15 VAL CB C 13 35.3 0.2 . 1 . . . . . . . . . 5276 1 130 . 1 1 15 15 VAL HB H 1 1.81 0.02 . 1 . . . . . . . . . 5276 1 131 . 1 1 15 15 VAL HG11 H 1 0.90 0.02 . 2 . . . . . . . . . 5276 1 132 . 1 1 15 15 VAL HG12 H 1 0.90 0.02 . 2 . . . . . . . . . 5276 1 133 . 1 1 15 15 VAL HG13 H 1 0.90 0.02 . 2 . . . . . . . . . 5276 1 134 . 1 1 15 15 VAL HG21 H 1 0.52 0.02 . 2 . . . . . . . . . 5276 1 135 . 1 1 15 15 VAL HG22 H 1 0.52 0.02 . 2 . . . . . . . . . 5276 1 136 . 1 1 15 15 VAL HG23 H 1 0.52 0.02 . 2 . . . . . . . . . 5276 1 137 . 1 1 15 15 VAL CG1 C 13 20.5 0.2 . 1 . . . . . . . . . 5276 1 138 . 1 1 15 15 VAL CG2 C 13 16.6 0.2 . 1 . . . . . . . . . 5276 1 139 . 1 1 15 15 VAL C C 13 171.5 0.2 . 1 . . . . . . . . . 5276 1 140 . 1 1 16 16 CYS N N 15 121.1 0.2 . 1 . . . . . . . . . 5276 1 141 . 1 1 16 16 CYS H H 1 8.16 0.02 . 1 . . . . . . . . . 5276 1 142 . 1 1 16 16 CYS CA C 13 52.5 0.2 . 1 . . . . . . . . . 5276 1 143 . 1 1 16 16 CYS HA H 1 5.02 0.02 . 1 . . . . . . . . . 5276 1 144 . 1 1 16 16 CYS CB C 13 37.0 0.2 . 1 . . . . . . . . . 5276 1 145 . 1 1 16 16 CYS HB2 H 1 2.37 0.02 . 2 . . . . . . . . . 5276 1 146 . 1 1 16 16 CYS HB3 H 1 0.97 0.02 . 2 . . . . . . . . . 5276 1 147 . 1 1 16 16 CYS C C 13 173.8 0.2 . 1 . . . . . . . . . 5276 1 148 . 1 1 17 17 GLY N N 15 117.1 0.2 . 1 . . . . . . . . . 5276 1 149 . 1 1 17 17 GLY H H 1 9.32 0.02 . 1 . . . . . . . . . 5276 1 150 . 1 1 17 17 GLY CA C 13 43.2 0.2 . 1 . . . . . . . . . 5276 1 151 . 1 1 17 17 GLY HA2 H 1 4.86 0.02 . 2 . . . . . . . . . 5276 1 152 . 1 1 17 17 GLY HA3 H 1 3.96 0.02 . 2 . . . . . . . . . 5276 1 153 . 1 1 17 17 GLY C C 13 174.2 0.2 . 1 . . . . . . . . . 5276 1 154 . 1 1 18 18 SER N N 15 119.4 0.2 . 1 . . . . . . . . . 5276 1 155 . 1 1 18 18 SER H H 1 9.23 0.02 . 1 . . . . . . . . . 5276 1 156 . 1 1 18 18 SER CA C 13 59.1 0.2 . 1 . . . . . . . . . 5276 1 157 . 1 1 18 18 SER HA H 1 3.96 0.02 . 1 . . . . . . . . . 5276 1 158 . 1 1 18 18 SER CB C 13 60.5 0.2 . 1 . . . . . . . . . 5276 1 159 . 1 1 18 18 SER HB2 H 1 4.09 0.02 . 2 . . . . . . . . . 5276 1 160 . 1 1 18 18 SER HB3 H 1 3.67 0.02 . 2 . . . . . . . . . 5276 1 161 . 1 1 18 18 SER C C 13 172.2 0.2 . 1 . . . . . . . . . 5276 1 162 . 1 1 19 19 ASP N N 15 121.7 0.2 . 1 . . . . . . . . . 5276 1 163 . 1 1 19 19 ASP H H 1 8.10 0.02 . 1 . . . . . . . . . 5276 1 164 . 1 1 19 19 ASP CA C 13 51.6 0.2 . 1 . . . . . . . . . 5276 1 165 . 1 1 19 19 ASP HA H 1 4.39 0.02 . 1 . . . . . . . . . 5276 1 166 . 1 1 19 19 ASP CB C 13 38.8 0.2 . 1 . . . . . . . . . 5276 1 167 . 1 1 19 19 ASP HB2 H 1 2.88 0.02 . 2 . . . . . . . . . 5276 1 168 . 1 1 19 19 ASP HB3 H 1 2.47 0.02 . 2 . . . . . . . . . 5276 1 169 . 1 1 19 19 ASP C C 13 175.1 0.2 . 1 . . . . . . . . . 5276 1 170 . 1 1 20 20 GLY N N 15 110.1 0.2 . 1 . . . . . . . . . 5276 1 171 . 1 1 20 20 GLY H H 1 8.19 0.02 . 1 . . . . . . . . . 5276 1 172 . 1 1 20 20 GLY CA C 13 44.0 0.2 . 1 . . . . . . . . . 5276 1 173 . 1 1 20 20 GLY HA2 H 1 4.01 0.02 . 2 . . . . . . . . . 5276 1 174 . 1 1 20 20 GLY HA3 H 1 3.60 0.02 . 2 . . . . . . . . . 5276 1 175 . 1 1 20 20 GLY C C 13 172.2 0.2 . 1 . . . . . . . . . 5276 1 176 . 1 1 21 21 ASN N N 15 120.3 0.2 . 1 . . . . . . . . . 5276 1 177 . 1 1 21 21 ASN H H 1 8.02 0.02 . 1 . . . . . . . . . 5276 1 178 . 1 1 21 21 ASN CA C 13 50.3 0.2 . 1 . . . . . . . . . 5276 1 179 . 1 1 21 21 ASN HA H 1 4.75 0.02 . 1 . . . . . . . . . 5276 1 180 . 1 1 21 21 ASN CB C 13 38.2 0.2 . 1 . . . . . . . . . 5276 1 181 . 1 1 21 21 ASN HB2 H 1 2.75 0.02 . 2 . . . . . . . . . 5276 1 182 . 1 1 21 21 ASN HB3 H 1 1.96 0.02 . 2 . . . . . . . . . 5276 1 183 . 1 1 21 21 ASN ND2 N 15 116.4 0.2 . 1 . . . . . . . . . 5276 1 184 . 1 1 21 21 ASN HD21 H 1 6.82 0.02 . 2 . . . . . . . . . 5276 1 185 . 1 1 21 21 ASN HD22 H 1 6.87 0.02 . 2 . . . . . . . . . 5276 1 186 . 1 1 21 21 ASN C C 13 171.9 0.2 . 1 . . . . . . . . . 5276 1 187 . 1 1 22 22 THR N N 15 122.3 0.2 . 1 . . . . . . . . . 5276 1 188 . 1 1 22 22 THR H H 1 8.45 0.02 . 1 . . . . . . . . . 5276 1 189 . 1 1 22 22 THR CA C 13 60.9 0.2 . 1 . . . . . . . . . 5276 1 190 . 1 1 22 22 THR HA H 1 4.79 0.02 . 1 . . . . . . . . . 5276 1 191 . 1 1 22 22 THR CB C 13 67.7 0.2 . 1 . . . . . . . . . 5276 1 192 . 1 1 22 22 THR HB H 1 3.85 0.02 . 1 . . . . . . . . . 5276 1 193 . 1 1 22 22 THR HG21 H 1 1.03 0.02 . 1 . . . . . . . . . 5276 1 194 . 1 1 22 22 THR HG22 H 1 1.03 0.02 . 1 . . . . . . . . . 5276 1 195 . 1 1 22 22 THR HG23 H 1 1.03 0.02 . 1 . . . . . . . . . 5276 1 196 . 1 1 22 22 THR CG2 C 13 21.0 0.2 . 1 . . . . . . . . . 5276 1 197 . 1 1 22 22 THR C C 13 173.1 0.2 . 1 . . . . . . . . . 5276 1 198 . 1 1 23 23 TYR N N 15 129.0 0.2 . 1 . . . . . . . . . 5276 1 199 . 1 1 23 23 TYR H H 1 9.22 0.02 . 1 . . . . . . . . . 5276 1 200 . 1 1 23 23 TYR CA C 13 56.0 0.2 . 1 . . . . . . . . . 5276 1 201 . 1 1 23 23 TYR HA H 1 4.45 0.02 . 1 . . . . . . . . . 5276 1 202 . 1 1 23 23 TYR CB C 13 40.6 0.2 . 1 . . . . . . . . . 5276 1 203 . 1 1 23 23 TYR HB2 H 1 2.72 0.02 . 2 . . . . . . . . . 5276 1 204 . 1 1 23 23 TYR HB3 H 1 2.36 0.02 . 2 . . . . . . . . . 5276 1 205 . 1 1 23 23 TYR HE1 H 1 6.22 0.02 . 1 . . . . . . . . . 5276 1 206 . 1 1 23 23 TYR HE2 H 1 6.22 0.02 . 1 . . . . . . . . . 5276 1 207 . 1 1 23 23 TYR C C 13 175.2 0.2 . 1 . . . . . . . . . 5276 1 208 . 1 1 24 24 SER N N 15 118.8 0.2 . 1 . . . . . . . . . 5276 1 209 . 1 1 24 24 SER H H 1 9.15 0.02 . 1 . . . . . . . . . 5276 1 210 . 1 1 24 24 SER CA C 13 60.4 0.2 . 1 . . . . . . . . . 5276 1 211 . 1 1 24 24 SER HA H 1 3.87 0.02 . 1 . . . . . . . . . 5276 1 212 . 1 1 24 24 SER CB C 13 61.7 0.2 . 1 . . . . . . . . . 5276 1 213 . 1 1 24 24 SER HB2 H 1 3.81 0.02 . 1 . . . . . . . . . 5276 1 214 . 1 1 24 24 SER HB3 H 1 3.81 0.02 . 1 . . . . . . . . . 5276 1 215 . 1 1 24 24 SER C C 13 171.3 0.2 . 1 . . . . . . . . . 5276 1 216 . 1 1 25 25 ASN N N 15 110.9 0.2 . 1 . . . . . . . . . 5276 1 217 . 1 1 25 25 ASN H H 1 7.31 0.02 . 1 . . . . . . . . . 5276 1 218 . 1 1 25 25 ASN CA C 13 50.3 0.2 . 1 . . . . . . . . . 5276 1 219 . 1 1 25 25 ASN HA H 1 5.39 0.02 . 1 . . . . . . . . . 5276 1 220 . 1 1 25 25 ASN CB C 13 35.7 0.2 . 1 . . . . . . . . . 5276 1 221 . 1 1 25 25 ASN HB2 H 1 3.29 0.02 . 2 . . . . . . . . . 5276 1 222 . 1 1 25 25 ASN HB3 H 1 3.06 0.02 . 2 . . . . . . . . . 5276 1 223 . 1 1 25 25 ASN ND2 N 15 114.9 0.2 . 1 . . . . . . . . . 5276 1 224 . 1 1 25 25 ASN HD21 H 1 7.29 0.02 . 2 . . . . . . . . . 5276 1 225 . 1 1 25 25 ASN HD22 H 1 6.34 0.02 . 2 . . . . . . . . . 5276 1 226 . 1 1 26 26 PRO CD C 13 48.9 0.2 . 1 . . . . . . . . . 5276 1 227 . 1 1 26 26 PRO CA C 13 64.4 0.2 . 1 . . . . . . . . . 5276 1 228 . 1 1 26 26 PRO HA H 1 4.04 0.02 . 1 . . . . . . . . . 5276 1 229 . 1 1 26 26 PRO CB C 13 30.7 0.2 . 1 . . . . . . . . . 5276 1 230 . 1 1 26 26 PRO HB2 H 1 2.48 0.02 . 2 . . . . . . . . . 5276 1 231 . 1 1 26 26 PRO HB3 H 1 1.87 0.02 . 2 . . . . . . . . . 5276 1 232 . 1 1 26 26 PRO CG C 13 26.5 0.2 . 1 . . . . . . . . . 5276 1 233 . 1 1 26 26 PRO HG2 H 1 2.05 0.02 . 2 . . . . . . . . . 5276 1 234 . 1 1 26 26 PRO HG3 H 1 1.87 0.02 . 2 . . . . . . . . . 5276 1 235 . 1 1 26 26 PRO HD2 H 1 4.10 0.02 . 2 . . . . . . . . . 5276 1 236 . 1 1 26 26 PRO HD3 H 1 3.90 0.02 . 2 . . . . . . . . . 5276 1 237 . 1 1 26 26 PRO C C 13 176.2 0.2 . 1 . . . . . . . . . 5276 1 238 . 1 1 27 27 CYS N N 15 119.5 0.2 . 1 . . . . . . . . . 5276 1 239 . 1 1 27 27 CYS H H 1 7.92 0.02 . 1 . . . . . . . . . 5276 1 240 . 1 1 27 27 CYS CA C 13 58.5 0.2 . 1 . . . . . . . . . 5276 1 241 . 1 1 27 27 CYS HA H 1 4.14 0.02 . 1 . . . . . . . . . 5276 1 242 . 1 1 27 27 CYS CB C 13 34.2 0.2 . 1 . . . . . . . . . 5276 1 243 . 1 1 27 27 CYS HB2 H 1 3.22 0.02 . 2 . . . . . . . . . 5276 1 244 . 1 1 27 27 CYS HB3 H 1 2.98 0.02 . 2 . . . . . . . . . 5276 1 245 . 1 1 27 27 CYS C C 13 175.6 0.2 . 1 . . . . . . . . . 5276 1 246 . 1 1 28 28 MET N N 15 122.4 0.2 . 1 . . . . . . . . . 5276 1 247 . 1 1 28 28 MET H H 1 8.27 0.02 . 1 . . . . . . . . . 5276 1 248 . 1 1 28 28 MET CA C 13 55.9 0.2 . 1 . . . . . . . . . 5276 1 249 . 1 1 28 28 MET HA H 1 4.22 0.02 . 1 . . . . . . . . . 5276 1 250 . 1 1 28 28 MET CB C 13 31.1 0.2 . 1 . . . . . . . . . 5276 1 251 . 1 1 28 28 MET HB2 H 1 2.76 0.02 . 2 . . . . . . . . . 5276 1 252 . 1 1 28 28 MET HB3 H 1 2.69 0.02 . 2 . . . . . . . . . 5276 1 253 . 1 1 28 28 MET CG C 13 30.4 0.2 . 1 . . . . . . . . . 5276 1 254 . 1 1 28 28 MET HG2 H 1 2.19 0.02 . 1 . . . . . . . . . 5276 1 255 . 1 1 28 28 MET HG3 H 1 2.19 0.02 . 1 . . . . . . . . . 5276 1 256 . 1 1 28 28 MET HE1 H 1 2.06 0.02 . 1 . . . . . . . . . 5276 1 257 . 1 1 28 28 MET HE2 H 1 2.06 0.02 . 1 . . . . . . . . . 5276 1 258 . 1 1 28 28 MET HE3 H 1 2.06 0.02 . 1 . . . . . . . . . 5276 1 259 . 1 1 28 28 MET CE C 13 15.7 0.2 . 1 . . . . . . . . . 5276 1 260 . 1 1 28 28 MET C C 13 177.8 0.2 . 1 . . . . . . . . . 5276 1 261 . 1 1 29 29 LEU N N 15 125.6 0.2 . 1 . . . . . . . . . 5276 1 262 . 1 1 29 29 LEU H H 1 7.17 0.02 . 1 . . . . . . . . . 5276 1 263 . 1 1 29 29 LEU CA C 13 58.1 0.2 . 1 . . . . . . . . . 5276 1 264 . 1 1 29 29 LEU HA H 1 2.88 0.02 . 1 . . . . . . . . . 5276 1 265 . 1 1 29 29 LEU CB C 13 39.3 0.2 . 1 . . . . . . . . . 5276 1 266 . 1 1 29 29 LEU HB2 H 1 1.61 0.02 . 2 . . . . . . . . . 5276 1 267 . 1 1 29 29 LEU HB3 H 1 0.85 0.02 . 2 . . . . . . . . . 5276 1 268 . 1 1 29 29 LEU CG C 13 26.1 0.2 . 1 . . . . . . . . . 5276 1 269 . 1 1 29 29 LEU HG H 1 0.80 0.02 . 1 . . . . . . . . . 5276 1 270 . 1 1 29 29 LEU HD11 H 1 0.50 0.02 . 2 . . . . . . . . . 5276 1 271 . 1 1 29 29 LEU HD12 H 1 0.50 0.02 . 2 . . . . . . . . . 5276 1 272 . 1 1 29 29 LEU HD13 H 1 0.50 0.02 . 2 . . . . . . . . . 5276 1 273 . 1 1 29 29 LEU HD21 H 1 0.44 0.02 . 2 . . . . . . . . . 5276 1 274 . 1 1 29 29 LEU HD22 H 1 0.44 0.02 . 2 . . . . . . . . . 5276 1 275 . 1 1 29 29 LEU HD23 H 1 0.44 0.02 . 2 . . . . . . . . . 5276 1 276 . 1 1 29 29 LEU CD1 C 13 25.5 0.2 . 1 . . . . . . . . . 5276 1 277 . 1 1 29 29 LEU CD2 C 13 22.2 0.2 . 1 . . . . . . . . . 5276 1 278 . 1 1 29 29 LEU C C 13 176.3 0.2 . 1 . . . . . . . . . 5276 1 279 . 1 1 30 30 THR N N 15 119.1 0.2 . 1 . . . . . . . . . 5276 1 280 . 1 1 30 30 THR H H 1 8.14 0.02 . 1 . . . . . . . . . 5276 1 281 . 1 1 30 30 THR CA C 13 65.3 0.2 . 1 . . . . . . . . . 5276 1 282 . 1 1 30 30 THR HA H 1 3.48 0.02 . 1 . . . . . . . . . 5276 1 283 . 1 1 30 30 THR CB C 13 66.4 0.2 . 1 . . . . . . . . . 5276 1 284 . 1 1 30 30 THR HB H 1 4.22 0.02 . 1 . . . . . . . . . 5276 1 285 . 1 1 30 30 THR HG21 H 1 1.08 0.02 . 1 . . . . . . . . . 5276 1 286 . 1 1 30 30 THR HG22 H 1 1.08 0.02 . 1 . . . . . . . . . 5276 1 287 . 1 1 30 30 THR HG23 H 1 1.08 0.02 . 1 . . . . . . . . . 5276 1 288 . 1 1 30 30 THR CG2 C 13 21.4 0.2 . 1 . . . . . . . . . 5276 1 289 . 1 1 30 30 THR C C 13 174.7 0.2 . 1 . . . . . . . . . 5276 1 290 . 1 1 31 31 CYS N N 15 122.2 0.2 . 1 . . . . . . . . . 5276 1 291 . 1 1 31 31 CYS H H 1 8.51 0.02 . 1 . . . . . . . . . 5276 1 292 . 1 1 31 31 CYS CA C 13 56.9 0.2 . 1 . . . . . . . . . 5276 1 293 . 1 1 31 31 CYS HA H 1 4.14 0.02 . 1 . . . . . . . . . 5276 1 294 . 1 1 31 31 CYS CB C 13 38.3 0.2 . 1 . . . . . . . . . 5276 1 295 . 1 1 31 31 CYS HB2 H 1 3.27 0.02 . 2 . . . . . . . . . 5276 1 296 . 1 1 31 31 CYS HB3 H 1 3.13 0.02 . 2 . . . . . . . . . 5276 1 297 . 1 1 31 31 CYS C C 13 174.6 0.2 . 1 . . . . . . . . . 5276 1 298 . 1 1 32 32 ALA N N 15 123.6 0.2 . 1 . . . . . . . . . 5276 1 299 . 1 1 32 32 ALA H H 1 7.44 0.02 . 1 . . . . . . . . . 5276 1 300 . 1 1 32 32 ALA CA C 13 53.5 0.2 . 1 . . . . . . . . . 5276 1 301 . 1 1 32 32 ALA HA H 1 4.05 0.02 . 1 . . . . . . . . . 5276 1 302 . 1 1 32 32 ALA HB1 H 1 1.40 0.02 . 1 . . . . . . . . . 5276 1 303 . 1 1 32 32 ALA HB2 H 1 1.40 0.02 . 1 . . . . . . . . . 5276 1 304 . 1 1 32 32 ALA HB3 H 1 1.40 0.02 . 1 . . . . . . . . . 5276 1 305 . 1 1 32 32 ALA CB C 13 16.8 0.2 . 1 . . . . . . . . . 5276 1 306 . 1 1 32 32 ALA C C 13 178.9 0.2 . 1 . . . . . . . . . 5276 1 307 . 1 1 33 33 LYS N N 15 123.6 0.2 . 1 . . . . . . . . . 5276 1 308 . 1 1 33 33 LYS H H 1 8.06 0.02 . 1 . . . . . . . . . 5276 1 309 . 1 1 33 33 LYS CA C 13 56.0 0.2 . 1 . . . . . . . . . 5276 1 310 . 1 1 33 33 LYS HA H 1 4.24 0.02 . 1 . . . . . . . . . 5276 1 311 . 1 1 33 33 LYS CB C 13 31.8 0.2 . 1 . . . . . . . . . 5276 1 312 . 1 1 33 33 LYS HB2 H 1 1.91 0.02 . 2 . . . . . . . . . 5276 1 313 . 1 1 33 33 LYS HB3 H 1 1.53 0.02 . 2 . . . . . . . . . 5276 1 314 . 1 1 33 33 LYS CG C 13 28.7 0.2 . 1 . . . . . . . . . 5276 1 315 . 1 1 33 33 LYS HG2 H 1 1.53 0.02 . 2 . . . . . . . . . 5276 1 316 . 1 1 33 33 LYS HG3 H 1 1.41 0.02 . 2 . . . . . . . . . 5276 1 317 . 1 1 33 33 LYS CD C 13 22.4 0.2 . 1 . . . . . . . . . 5276 1 318 . 1 1 33 33 LYS HD2 H 1 1.61 0.02 . 2 . . . . . . . . . 5276 1 319 . 1 1 33 33 LYS HD3 H 1 0.96 0.02 . 2 . . . . . . . . . 5276 1 320 . 1 1 33 33 LYS CE C 13 40.6 0.2 . 1 . . . . . . . . . 5276 1 321 . 1 1 33 33 LYS HE2 H 1 2.93 0.02 . 2 . . . . . . . . . 5276 1 322 . 1 1 33 33 LYS HE3 H 1 2.84 0.02 . 2 . . . . . . . . . 5276 1 323 . 1 1 33 33 LYS C C 13 177.5 0.2 . 1 . . . . . . . . . 5276 1 324 . 1 1 34 34 HIS N N 15 118.8 0.2 . 1 . . . . . . . . . 5276 1 325 . 1 1 34 34 HIS H H 1 7.76 0.02 . 1 . . . . . . . . . 5276 1 326 . 1 1 34 34 HIS CA C 13 56.3 0.2 . 1 . . . . . . . . . 5276 1 327 . 1 1 34 34 HIS HA H 1 4.33 0.02 . 1 . . . . . . . . . 5276 1 328 . 1 1 34 34 HIS CB C 13 28.4 0.2 . 1 . . . . . . . . . 5276 1 329 . 1 1 34 34 HIS HB2 H 1 3.24 0.02 . 2 . . . . . . . . . 5276 1 330 . 1 1 34 34 HIS HB3 H 1 3.08 0.02 . 2 . . . . . . . . . 5276 1 331 . 1 1 34 34 HIS C C 13 174.9 0.2 . 1 . . . . . . . . . 5276 1 332 . 1 1 35 35 GLU N N 15 121.5 0.2 . 1 . . . . . . . . . 5276 1 333 . 1 1 35 35 GLU H H 1 8.02 0.02 . 1 . . . . . . . . . 5276 1 334 . 1 1 35 35 GLU CA C 13 54.7 0.2 . 1 . . . . . . . . . 5276 1 335 . 1 1 35 35 GLU HA H 1 4.26 0.02 . 1 . . . . . . . . . 5276 1 336 . 1 1 35 35 GLU CB C 13 27.6 0.2 . 1 . . . . . . . . . 5276 1 337 . 1 1 35 35 GLU HB2 H 1 2.08 0.02 . 2 . . . . . . . . . 5276 1 338 . 1 1 35 35 GLU HB3 H 1 1.91 0.02 . 2 . . . . . . . . . 5276 1 339 . 1 1 35 35 GLU CG C 13 35.0 0.2 . 1 . . . . . . . . . 5276 1 340 . 1 1 35 35 GLU HG2 H 1 2.34 0.02 . 2 . . . . . . . . . 5276 1 341 . 1 1 35 35 GLU HG3 H 1 2.15 0.02 . 2 . . . . . . . . . 5276 1 342 . 1 1 35 35 GLU C C 13 175.6 0.2 . 1 . . . . . . . . . 5276 1 343 . 1 1 36 36 GLY N N 15 106.1 0.2 . 1 . . . . . . . . . 5276 1 344 . 1 1 36 36 GLY H H 1 7.54 0.02 . 1 . . . . . . . . . 5276 1 345 . 1 1 36 36 GLY CA C 13 44.6 0.2 . 1 . . . . . . . . . 5276 1 346 . 1 1 36 36 GLY HA2 H 1 4.08 0.02 . 2 . . . . . . . . . 5276 1 347 . 1 1 36 36 GLY HA3 H 1 3.91 0.02 . 2 . . . . . . . . . 5276 1 348 . 1 1 36 36 GLY C C 13 172.1 0.2 . 1 . . . . . . . . . 5276 1 349 . 1 1 37 37 ASN N N 15 118.1 0.2 . 1 . . . . . . . . . 5276 1 350 . 1 1 37 37 ASN H H 1 7.57 0.02 . 1 . . . . . . . . . 5276 1 351 . 1 1 37 37 ASN CA C 13 49.3 0.2 . 1 . . . . . . . . . 5276 1 352 . 1 1 37 37 ASN HA H 1 5.19 0.02 . 1 . . . . . . . . . 5276 1 353 . 1 1 37 37 ASN CB C 13 37.6 0.2 . 1 . . . . . . . . . 5276 1 354 . 1 1 37 37 ASN HB2 H 1 2.68 0.02 . 2 . . . . . . . . . 5276 1 355 . 1 1 37 37 ASN HB3 H 1 2.58 0.02 . 2 . . . . . . . . . 5276 1 356 . 1 1 37 37 ASN ND2 N 15 114.5 0.2 . 1 . . . . . . . . . 5276 1 357 . 1 1 37 37 ASN HD21 H 1 7.68 0.02 . 2 . . . . . . . . . 5276 1 358 . 1 1 37 37 ASN HD22 H 1 6.87 0.02 . 2 . . . . . . . . . 5276 1 359 . 1 1 38 38 PRO CD C 13 48.9 0.2 . 1 . . . . . . . . . 5276 1 360 . 1 1 38 38 PRO CA C 13 63.1 0.2 . 1 . . . . . . . . . 5276 1 361 . 1 1 38 38 PRO HA H 1 4.16 0.02 . 1 . . . . . . . . . 5276 1 362 . 1 1 38 38 PRO CB C 13 30.5 0.2 . 1 . . . . . . . . . 5276 1 363 . 1 1 38 38 PRO HB2 H 1 2.23 0.02 . 2 . . . . . . . . . 5276 1 364 . 1 1 38 38 PRO HB3 H 1 1.84 0.02 . 2 . . . . . . . . . 5276 1 365 . 1 1 38 38 PRO CG C 13 25.5 0.2 . 1 . . . . . . . . . 5276 1 366 . 1 1 38 38 PRO HG2 H 1 1.90 0.02 . 2 . . . . . . . . . 5276 1 367 . 1 1 38 38 PRO HG3 H 1 1.82 0.02 . 2 . . . . . . . . . 5276 1 368 . 1 1 38 38 PRO HD2 H 1 3.69 0.02 . 2 . . . . . . . . . 5276 1 369 . 1 1 38 38 PRO HD3 H 1 3.39 0.02 . 2 . . . . . . . . . 5276 1 370 . 1 1 38 38 PRO C C 13 176.1 0.2 . 1 . . . . . . . . . 5276 1 371 . 1 1 39 39 ASP N N 15 118.7 0.2 . 1 . . . . . . . . . 5276 1 372 . 1 1 39 39 ASP H H 1 7.98 0.02 . 1 . . . . . . . . . 5276 1 373 . 1 1 39 39 ASP CA C 13 52.5 0.2 . 1 . . . . . . . . . 5276 1 374 . 1 1 39 39 ASP HA H 1 4.49 0.02 . 1 . . . . . . . . . 5276 1 375 . 1 1 39 39 ASP CB C 13 39.3 0.2 . 1 . . . . . . . . . 5276 1 376 . 1 1 39 39 ASP HB2 H 1 2.67 0.02 . 2 . . . . . . . . . 5276 1 377 . 1 1 39 39 ASP HB3 H 1 2.42 0.02 . 2 . . . . . . . . . 5276 1 378 . 1 1 39 39 ASP C C 13 174.0 0.2 . 1 . . . . . . . . . 5276 1 379 . 1 1 40 40 LEU N N 15 124.9 0.2 . 1 . . . . . . . . . 5276 1 380 . 1 1 40 40 LEU H H 1 7.34 0.02 . 1 . . . . . . . . . 5276 1 381 . 1 1 40 40 LEU CA C 13 54.9 0.2 . 1 . . . . . . . . . 5276 1 382 . 1 1 40 40 LEU HA H 1 3.74 0.02 . 1 . . . . . . . . . 5276 1 383 . 1 1 40 40 LEU CB C 13 41.4 0.2 . 1 . . . . . . . . . 5276 1 384 . 1 1 40 40 LEU HB2 H 1 1.62 0.02 . 2 . . . . . . . . . 5276 1 385 . 1 1 40 40 LEU HB3 H 1 1.26 0.02 . 2 . . . . . . . . . 5276 1 386 . 1 1 40 40 LEU CG C 13 21.5 0.2 . 1 . . . . . . . . . 5276 1 387 . 1 1 40 40 LEU HG H 1 0.91 0.02 . 1 . . . . . . . . . 5276 1 388 . 1 1 40 40 LEU HD11 H 1 1.04 0.02 . 2 . . . . . . . . . 5276 1 389 . 1 1 40 40 LEU HD12 H 1 1.04 0.02 . 2 . . . . . . . . . 5276 1 390 . 1 1 40 40 LEU HD13 H 1 1.04 0.02 . 2 . . . . . . . . . 5276 1 391 . 1 1 40 40 LEU HD21 H 1 0.65 0.02 . 2 . . . . . . . . . 5276 1 392 . 1 1 40 40 LEU HD22 H 1 0.65 0.02 . 2 . . . . . . . . . 5276 1 393 . 1 1 40 40 LEU HD23 H 1 0.65 0.02 . 2 . . . . . . . . . 5276 1 394 . 1 1 40 40 LEU CD1 C 13 25.3 0.2 . 1 . . . . . . . . . 5276 1 395 . 1 1 40 40 LEU CD2 C 13 25.6 0.2 . 1 . . . . . . . . . 5276 1 396 . 1 1 40 40 LEU C C 13 174.0 0.2 . 1 . . . . . . . . . 5276 1 397 . 1 1 41 41 VAL N N 15 121.9 0.2 . 1 . . . . . . . . . 5276 1 398 . 1 1 41 41 VAL H H 1 8.42 0.02 . 1 . . . . . . . . . 5276 1 399 . 1 1 41 41 VAL CA C 13 57.4 0.2 . 1 . . . . . . . . . 5276 1 400 . 1 1 41 41 VAL HA H 1 4.45 0.02 . 1 . . . . . . . . . 5276 1 401 . 1 1 41 41 VAL CB C 13 35.0 0.2 . 1 . . . . . . . . . 5276 1 402 . 1 1 41 41 VAL HB H 1 1.97 0.02 . 1 . . . . . . . . . 5276 1 403 . 1 1 41 41 VAL HG11 H 1 0.75 0.02 . 2 . . . . . . . . . 5276 1 404 . 1 1 41 41 VAL HG12 H 1 0.75 0.02 . 2 . . . . . . . . . 5276 1 405 . 1 1 41 41 VAL HG13 H 1 0.75 0.02 . 2 . . . . . . . . . 5276 1 406 . 1 1 41 41 VAL HG21 H 1 0.70 0.02 . 2 . . . . . . . . . 5276 1 407 . 1 1 41 41 VAL HG22 H 1 0.70 0.02 . 2 . . . . . . . . . 5276 1 408 . 1 1 41 41 VAL HG23 H 1 0.70 0.02 . 2 . . . . . . . . . 5276 1 409 . 1 1 41 41 VAL CG1 C 13 19.9 0.2 . 1 . . . . . . . . . 5276 1 410 . 1 1 41 41 VAL CG2 C 13 17.1 0.2 . 1 . . . . . . . . . 5276 1 411 . 1 1 41 41 VAL C C 13 173.1 0.2 . 1 . . . . . . . . . 5276 1 412 . 1 1 42 42 GLN N N 15 124.7 0.2 . 1 . . . . . . . . . 5276 1 413 . 1 1 42 42 GLN H H 1 8.74 0.02 . 1 . . . . . . . . . 5276 1 414 . 1 1 42 42 GLN CA C 13 54.7 0.2 . 1 . . . . . . . . . 5276 1 415 . 1 1 42 42 GLN HA H 1 4.08 0.02 . 1 . . . . . . . . . 5276 1 416 . 1 1 42 42 GLN CB C 13 28.2 0.2 . 1 . . . . . . . . . 5276 1 417 . 1 1 42 42 GLN HB2 H 1 1.76 0.02 . 2 . . . . . . . . . 5276 1 418 . 1 1 42 42 GLN HB3 H 1 1.61 0.02 . 2 . . . . . . . . . 5276 1 419 . 1 1 42 42 GLN CG C 13 41.7 0.2 . 1 . . . . . . . . . 5276 1 420 . 1 1 42 42 GLN HG2 H 1 3.10 0.02 . 1 . . . . . . . . . 5276 1 421 . 1 1 42 42 GLN HG3 H 1 3.10 0.02 . 1 . . . . . . . . . 5276 1 422 . 1 1 42 42 GLN NE2 N 15 112.9 0.2 . 1 . . . . . . . . . 5276 1 423 . 1 1 42 42 GLN HE21 H 1 7.21 0.02 . 2 . . . . . . . . . 5276 1 424 . 1 1 42 42 GLN HE22 H 1 6.78 0.02 . 2 . . . . . . . . . 5276 1 425 . 1 1 42 42 GLN C C 13 174.6 0.2 . 1 . . . . . . . . . 5276 1 426 . 1 1 43 43 VAL N N 15 126.8 0.2 . 1 . . . . . . . . . 5276 1 427 . 1 1 43 43 VAL H H 1 9.07 0.02 . 1 . . . . . . . . . 5276 1 428 . 1 1 43 43 VAL CA C 13 62.1 0.2 . 1 . . . . . . . . . 5276 1 429 . 1 1 43 43 VAL HA H 1 4.14 0.02 . 1 . . . . . . . . . 5276 1 430 . 1 1 43 43 VAL CB C 13 31.2 0.2 . 1 . . . . . . . . . 5276 1 431 . 1 1 43 43 VAL HB H 1 1.76 0.02 . 1 . . . . . . . . . 5276 1 432 . 1 1 43 43 VAL HG11 H 1 0.90 0.02 . 2 . . . . . . . . . 5276 1 433 . 1 1 43 43 VAL HG12 H 1 0.90 0.02 . 2 . . . . . . . . . 5276 1 434 . 1 1 43 43 VAL HG13 H 1 0.90 0.02 . 2 . . . . . . . . . 5276 1 435 . 1 1 43 43 VAL HG21 H 1 0.69 0.02 . 2 . . . . . . . . . 5276 1 436 . 1 1 43 43 VAL HG22 H 1 0.69 0.02 . 2 . . . . . . . . . 5276 1 437 . 1 1 43 43 VAL HG23 H 1 0.69 0.02 . 2 . . . . . . . . . 5276 1 438 . 1 1 43 43 VAL CG1 C 13 20.4 0.2 . 1 . . . . . . . . . 5276 1 439 . 1 1 43 43 VAL CG2 C 13 18.9 0.2 . 1 . . . . . . . . . 5276 1 440 . 1 1 43 43 VAL C C 13 174.8 0.2 . 1 . . . . . . . . . 5276 1 441 . 1 1 44 44 HIS N N 15 111.9 0.2 . 1 . . . . . . . . . 5276 1 442 . 1 1 44 44 HIS H H 1 7.05 0.02 . 1 . . . . . . . . . 5276 1 443 . 1 1 44 44 HIS CA C 13 53.8 0.2 . 1 . . . . . . . . . 5276 1 444 . 1 1 44 44 HIS HA H 1 4.87 0.02 . 1 . . . . . . . . . 5276 1 445 . 1 1 44 44 HIS CB C 13 28.2 0.2 . 1 . . . . . . . . . 5276 1 446 . 1 1 44 44 HIS HB2 H 1 3.61 0.02 . 2 . . . . . . . . . 5276 1 447 . 1 1 44 44 HIS HB3 H 1 3.21 0.02 . 2 . . . . . . . . . 5276 1 448 . 1 1 44 44 HIS C C 13 172.0 0.2 . 1 . . . . . . . . . 5276 1 449 . 1 1 45 45 GLU N N 15 121.5 0.2 . 1 . . . . . . . . . 5276 1 450 . 1 1 45 45 GLU H H 1 9.19 0.02 . 1 . . . . . . . . . 5276 1 451 . 1 1 45 45 GLU CA C 13 55.8 0.2 . 1 . . . . . . . . . 5276 1 452 . 1 1 45 45 GLU HA H 1 4.36 0.02 . 1 . . . . . . . . . 5276 1 453 . 1 1 45 45 GLU CB C 13 29.7 0.2 . 1 . . . . . . . . . 5276 1 454 . 1 1 45 45 GLU HB2 H 1 2.18 0.02 . 2 . . . . . . . . . 5276 1 455 . 1 1 45 45 GLU HB3 H 1 2.04 0.02 . 2 . . . . . . . . . 5276 1 456 . 1 1 45 45 GLU CG C 13 35.6 0.2 . 1 . . . . . . . . . 5276 1 457 . 1 1 45 45 GLU HG2 H 1 2.35 0.02 . 2 . . . . . . . . . 5276 1 458 . 1 1 45 45 GLU HG3 H 1 2.16 0.02 . 2 . . . . . . . . . 5276 1 459 . 1 1 45 45 GLU C C 13 177.0 0.2 . 1 . . . . . . . . . 5276 1 460 . 1 1 46 46 GLY N N 15 116.4 0.2 . 1 . . . . . . . . . 5276 1 461 . 1 1 46 46 GLY H H 1 8.43 0.02 . 1 . . . . . . . . . 5276 1 462 . 1 1 46 46 GLY CA C 13 43.4 0.2 . 1 . . . . . . . . . 5276 1 463 . 1 1 46 46 GLY HA2 H 1 4.40 0.02 . 2 . . . . . . . . . 5276 1 464 . 1 1 46 46 GLY HA3 H 1 3.57 0.02 . 2 . . . . . . . . . 5276 1 465 . 1 1 47 47 PRO CD C 13 47.6 0.2 . 1 . . . . . . . . . 5276 1 466 . 1 1 47 47 PRO CA C 13 60.0 0.2 . 1 . . . . . . . . . 5276 1 467 . 1 1 47 47 PRO HA H 1 4.24 0.02 . 1 . . . . . . . . . 5276 1 468 . 1 1 47 47 PRO CB C 13 30.9 0.2 . 1 . . . . . . . . . 5276 1 469 . 1 1 47 47 PRO HB2 H 1 1.94 0.02 . 1 . . . . . . . . . 5276 1 470 . 1 1 47 47 PRO HB3 H 1 1.94 0.02 . 1 . . . . . . . . . 5276 1 471 . 1 1 47 47 PRO CG C 13 25.9 0.2 . 1 . . . . . . . . . 5276 1 472 . 1 1 47 47 PRO HG2 H 1 1.88 0.02 . 2 . . . . . . . . . 5276 1 473 . 1 1 47 47 PRO HG3 H 1 1.77 0.02 . 2 . . . . . . . . . 5276 1 474 . 1 1 47 47 PRO HD2 H 1 3.52 0.02 . 2 . . . . . . . . . 5276 1 475 . 1 1 47 47 PRO HD3 H 1 3.26 0.02 . 2 . . . . . . . . . 5276 1 476 . 1 1 47 47 PRO C C 13 172.8 0.2 . 1 . . . . . . . . . 5276 1 477 . 1 1 48 48 CYS N N 15 120.0 0.2 . 1 . . . . . . . . . 5276 1 478 . 1 1 48 48 CYS H H 1 8.19 0.02 . 1 . . . . . . . . . 5276 1 479 . 1 1 48 48 CYS CA C 13 53.0 0.2 . 1 . . . . . . . . . 5276 1 480 . 1 1 48 48 CYS HA H 1 4.51 0.02 . 1 . . . . . . . . . 5276 1 481 . 1 1 48 48 CYS CB C 13 36.0 0.2 . 1 . . . . . . . . . 5276 1 482 . 1 1 48 48 CYS HB2 H 1 3.10 0.02 . 2 . . . . . . . . . 5276 1 483 . 1 1 48 48 CYS HB3 H 1 2.45 0.02 . 2 . . . . . . . . . 5276 1 484 . 1 1 48 48 CYS C C 13 173.4 0.2 . 1 . . . . . . . . . 5276 1 485 . 1 1 49 49 ASP N N 15 123.5 0.2 . 1 . . . . . . . . . 5276 1 486 . 1 1 49 49 ASP H H 1 8.77 0.02 . 1 . . . . . . . . . 5276 1 487 . 1 1 49 49 ASP CA C 13 52.4 0.2 . 1 . . . . . . . . . 5276 1 488 . 1 1 49 49 ASP HA H 1 4.53 0.02 . 1 . . . . . . . . . 5276 1 489 . 1 1 49 49 ASP CB C 13 40.2 0.2 . 1 . . . . . . . . . 5276 1 490 . 1 1 49 49 ASP HB2 H 1 2.57 0.02 . 1 . . . . . . . . . 5276 1 491 . 1 1 49 49 ASP HB3 H 1 2.57 0.02 . 1 . . . . . . . . . 5276 1 492 . 1 1 49 49 ASP C C 13 174.7 0.2 . 1 . . . . . . . . . 5276 1 493 . 1 1 50 50 GLU N N 15 122.6 0.2 . 1 . . . . . . . . . 5276 1 494 . 1 1 50 50 GLU H H 1 8.51 0.02 . 1 . . . . . . . . . 5276 1 495 . 1 1 50 50 GLU CA C 13 55.7 0.2 . 1 . . . . . . . . . 5276 1 496 . 1 1 50 50 GLU HA H 1 4.02 0.02 . 1 . . . . . . . . . 5276 1 497 . 1 1 50 50 GLU CB C 13 28.2 0.2 . 1 . . . . . . . . . 5276 1 498 . 1 1 50 50 GLU HB2 H 1 1.75 0.02 . 2 . . . . . . . . . 5276 1 499 . 1 1 50 50 GLU HB3 H 1 1.59 0.02 . 2 . . . . . . . . . 5276 1 500 . 1 1 50 50 GLU CG C 13 41.6 0.2 . 1 . . . . . . . . . 5276 1 501 . 1 1 50 50 GLU HG2 H 1 3.08 0.02 . 2 . . . . . . . . . 5276 1 502 . 1 1 50 50 GLU HG3 H 1 3.00 0.02 . 2 . . . . . . . . . 5276 1 503 . 1 1 50 50 GLU C C 13 175.2 0.2 . 1 . . . . . . . . . 5276 1 504 . 1 1 51 51 HIS N N 15 122.8 0.2 . 1 . . . . . . . . . 5276 1 505 . 1 1 51 51 HIS H H 1 8.07 0.02 . 1 . . . . . . . . . 5276 1 506 . 1 1 51 51 HIS CA C 13 54.4 0.2 . 1 . . . . . . . . . 5276 1 507 . 1 1 51 51 HIS HA H 1 4.50 0.02 . 1 . . . . . . . . . 5276 1 508 . 1 1 51 51 HIS CB C 13 27.8 0.2 . 1 . . . . . . . . . 5276 1 509 . 1 1 51 51 HIS HB2 H 1 3.11 0.02 . 2 . . . . . . . . . 5276 1 510 . 1 1 51 51 HIS HB3 H 1 2.97 0.02 . 2 . . . . . . . . . 5276 1 511 . 1 1 52 52 ASP N N 15 122.1 0.2 . 1 . . . . . . . . . 5276 1 512 . 1 1 52 52 ASP H H 1 8.06 0.02 . 1 . . . . . . . . . 5276 1 513 . 1 1 52 52 ASP CA C 13 53.3 0.2 . 1 . . . . . . . . . 5276 1 514 . 1 1 52 52 ASP HA H 1 4.45 0.02 . 1 . . . . . . . . . 5276 1 515 . 1 1 52 52 ASP CB C 13 39.5 0.2 . 1 . . . . . . . . . 5276 1 516 . 1 1 52 52 ASP HB2 H 1 2.53 0.02 . 1 . . . . . . . . . 5276 1 517 . 1 1 52 52 ASP HB3 H 1 2.53 0.02 . 1 . . . . . . . . . 5276 1 518 . 1 1 53 53 HIS N N 15 120.0 0.2 . 1 . . . . . . . . . 5276 1 519 . 1 1 53 53 HIS H H 1 8.11 0.02 . 1 . . . . . . . . . 5276 1 520 . 1 1 53 53 HIS CA C 13 53.7 0.2 . 1 . . . . . . . . . 5276 1 521 . 1 1 53 53 HIS HA H 1 4.52 0.02 . 1 . . . . . . . . . 5276 1 522 . 1 1 53 53 HIS CB C 13 28.4 0.2 . 1 . . . . . . . . . 5276 1 523 . 1 1 53 53 HIS HB2 H 1 3.04 0.02 . 2 . . . . . . . . . 5276 1 524 . 1 1 53 53 HIS HB3 H 1 2.89 0.02 . 2 . . . . . . . . . 5276 1 525 . 1 1 54 54 ASP N N 15 123.2 0.2 . 1 . . . . . . . . . 5276 1 526 . 1 1 54 54 ASP H H 1 8.22 0.02 . 1 . . . . . . . . . 5276 1 527 . 1 1 54 54 ASP CA C 13 52.9 0.2 . 1 . . . . . . . . . 5276 1 528 . 1 1 54 54 ASP HA H 1 4.48 0.02 . 1 . . . . . . . . . 5276 1 529 . 1 1 54 54 ASP CB C 13 39.3 0.2 . 1 . . . . . . . . . 5276 1 530 . 1 1 54 54 ASP HB2 H 1 2.54 0.02 . 2 . . . . . . . . . 5276 1 531 . 1 1 54 54 ASP HB3 H 1 2.40 0.02 . 2 . . . . . . . . . 5276 1 532 . 1 1 54 54 ASP C C 13 173.4 0.2 . 1 . . . . . . . . . 5276 1 533 . 1 1 55 55 PHE N N 15 126.3 0.2 . 1 . . . . . . . . . 5276 1 534 . 1 1 55 55 PHE H H 1 7.63 0.02 . 1 . . . . . . . . . 5276 1 535 . 1 1 55 55 PHE CA C 13 57.6 0.2 . 1 . . . . . . . . . 5276 1 536 . 1 1 55 55 PHE HA H 1 4.30 0.02 . 1 . . . . . . . . . 5276 1 537 . 1 1 55 55 PHE CB C 13 38.6 0.2 . 1 . . . . . . . . . 5276 1 538 . 1 1 55 55 PHE HB2 H 1 3.01 0.02 . 2 . . . . . . . . . 5276 1 539 . 1 1 55 55 PHE HB3 H 1 2.88 0.02 . 2 . . . . . . . . . 5276 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_set_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constant_set_1 _Coupling_constant_list.Entry_ID 5276 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_cond_1 _Coupling_constant_list.Spectrometer_frequency_1H 600 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID 1 '3D 15N-separated NOESY' . . . 5276 1 2 '3D 13C-separated NOESY' . . . 5276 1 3 HNHA . . . 5276 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_asym_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_asym_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 2 2 GLN H H 1 . . 1 1 2 2 GLN HA H 1 . 6.9 . . 1.5 . . . . . . . . . . . . . 5276 1 2 3JHNHA . 1 1 3 3 GLY H H 1 . . 1 1 3 3 GLY HA2 H 1 . 8.1 . . 1.5 . . . . . . . . . . . . . 5276 1 3 3JHNHA . 1 1 3 3 GLY H H 1 . . 1 1 3 3 GLY HA3 H 1 . 8.1 . . 1.5 . . . . . . . . . . . . . 5276 1 4 3JHNHA . 1 1 4 4 ASN H H 1 . . 1 1 4 4 ASN HA H 1 . 7.2 . . 1.5 . . . . . . . . . . . . . 5276 1 5 3JHNHA . 1 1 10 10 ARG H H 1 . . 1 1 10 10 ARG HA H 1 . 6.3 . . 1.5 . . . . . . . . . . . . . 5276 1 6 3JHNHA . 1 1 11 11 ALA H H 1 . . 1 1 11 11 ALA HA H 1 . 3.2 . . 1.5 . . . . . . . . . . . . . 5276 1 7 3JHNHA . 1 1 12 12 LEU H H 1 . . 1 1 12 12 LEU HA H 1 . 5.8 . . 1.5 . . . . . . . . . . . . . 5276 1 8 3JHNHA . 1 1 13 13 HIS H H 1 . . 1 1 13 13 HIS HA H 1 . 6.0 . . 1.5 . . . . . . . . . . . . . 5276 1 9 3JHNHA . 1 1 14 14 ARG H H 1 . . 1 1 14 14 ARG HA H 1 . 2.7 . . 1.5 . . . . . . . . . . . . . 5276 1 10 3JHNHA . 1 1 15 15 VAL H H 1 . . 1 1 15 15 VAL HA H 1 . 6.8 . . 1.5 . . . . . . . . . . . . . 5276 1 11 3JHNHA . 1 1 16 16 CYS H H 1 . . 1 1 16 16 CYS HA H 1 . 7.8 . . 1.5 . . . . . . . . . . . . . 5276 1 12 3JHNHA . 1 1 17 17 GLY H H 1 . . 1 1 17 17 GLY HA2 H 1 . 5.6 . . 1.5 . . . . . . . . . . . . . 5276 1 13 3JHNHA . 1 1 17 17 GLY H H 1 . . 1 1 17 17 GLY HA3 H 1 . 4.0 . . 1.5 . . . . . . . . . . . . . 5276 1 14 3JHNHA . 1 1 18 18 SER H H 1 . . 1 1 18 18 SER HA H 1 . 3.0 . . 1.5 . . . . . . . . . . . . . 5276 1 15 3JHNHA . 1 1 19 19 ASP H H 1 . . 1 1 19 19 ASP HA H 1 . 7.5 . . 1.5 . . . . . . . . . . . . . 5276 1 16 3JHNHA . 1 1 20 20 GLY H H 1 . . 1 1 20 20 GLY HA2 H 1 . 6.2 . . 1.5 . . . . . . . . . . . . . 5276 1 17 3JHNHA . 1 1 20 20 GLY H H 1 . . 1 1 20 20 GLY HA3 H 1 . 4.2 . . 1.5 . . . . . . . . . . . . . 5276 1 18 3JHNHA . 1 1 21 21 ASN H H 1 . . 1 1 21 21 ASN HA H 1 . 7.7 . . 1.5 . . . . . . . . . . . . . 5276 1 19 3JHNHA . 1 1 22 22 THR H H 1 . . 1 1 22 22 THR HA H 1 . 5.9 . . 1.5 . . . . . . . . . . . . . 5276 1 20 3JHNHA . 1 1 23 23 TYR H H 1 . . 1 1 23 23 TYR HA H 1 . 8.8 . . 1.5 . . . . . . . . . . . . . 5276 1 21 3JHNHA . 1 1 24 24 SER H H 1 . . 1 1 24 24 SER HA H 1 . 2.2 . . 1.5 . . . . . . . . . . . . . 5276 1 22 3JHNHA . 1 1 25 25 ASN H H 1 . . 1 1 25 25 ASN HA H 1 . 3.4 . . 1.5 . . . . . . . . . . . . . 5276 1 23 3JHNHA . 1 1 27 27 CYS H H 1 . . 1 1 27 27 CYS HA H 1 . 3.3 . . 1.5 . . . . . . . . . . . . . 5276 1 24 3JHNHA . 1 1 28 28 MET H H 1 . . 1 1 28 28 MET HA H 1 . 4.2 . . 1.5 . . . . . . . . . . . . . 5276 1 25 3JHNHA . 1 1 29 29 LEU H H 1 . . 1 1 29 29 LEU HA H 1 . 4.1 . . 1.5 . . . . . . . . . . . . . 5276 1 26 3JHNHA . 1 1 30 30 THR H H 1 . . 1 1 30 30 THR HA H 1 . 2.5 . . 1.5 . . . . . . . . . . . . . 5276 1 27 3JHNHA . 1 1 31 31 CYS H H 1 . . 1 1 31 31 CYS HA H 1 . 3.9 . . 1.5 . . . . . . . . . . . . . 5276 1 28 3JHNHA . 1 1 32 32 ALA H H 1 . . 1 1 32 32 ALA HA H 1 . 4.3 . . 1.5 . . . . . . . . . . . . . 5276 1 29 3JHNHA . 1 1 33 33 LYS H H 1 . . 1 1 33 33 LYS HA H 1 . 3.1 . . 1.5 . . . . . . . . . . . . . 5276 1 30 3JHNHA . 1 1 34 34 HIS H H 1 . . 1 1 34 34 HIS HA H 1 . 4.8 . . 1.5 . . . . . . . . . . . . . 5276 1 31 3JHNHA . 1 1 35 35 GLU H H 1 . . 1 1 35 35 GLU HA H 1 . 6.6 . . 1.5 . . . . . . . . . . . . . 5276 1 32 3JHNHA . 1 1 36 36 GLY H H 1 . . 1 1 36 36 GLY HA2 H 1 . 4.7 . . 1.5 . . . . . . . . . . . . . 5276 1 33 3JHNHA . 1 1 36 36 GLY H H 1 . . 1 1 36 36 GLY HA3 H 1 . 4.9 . . 1.5 . . . . . . . . . . . . . 5276 1 34 3JHNHA . 1 1 37 37 ASN H H 1 . . 1 1 37 37 ASN HA H 1 . 8.0 . . 1.5 . . . . . . . . . . . . . 5276 1 35 3JHNHA . 1 1 39 39 ASP H H 1 . . 1 1 39 39 ASP HA H 1 . 7.5 . . 1.5 . . . . . . . . . . . . . 5276 1 36 3JHNHA . 1 1 40 40 LEU H H 1 . . 1 1 40 40 LEU HA H 1 . 3.3 . . 1.5 . . . . . . . . . . . . . 5276 1 37 3JHNHA . 1 1 41 41 VAL H H 1 . . 1 1 41 41 VAL HA H 1 . 5.6 . . 1.5 . . . . . . . . . . . . . 5276 1 38 3JHNHA . 1 1 42 42 GLN H H 1 . . 1 1 42 42 GLN HA H 1 . 5.6 . . 1.5 . . . . . . . . . . . . . 5276 1 39 3JHNHA . 1 1 43 43 VAL H H 1 . . 1 1 43 43 VAL HA H 1 . 6.1 . . 1.5 . . . . . . . . . . . . . 5276 1 40 3JHNHA . 1 1 44 44 HIS H H 1 . . 1 1 44 44 HIS HA H 1 . 4.3 . . 1.5 . . . . . . . . . . . . . 5276 1 41 3JHNHA . 1 1 45 45 GLU H H 1 . . 1 1 45 45 GLU HA H 1 . 5.6 . . 1.5 . . . . . . . . . . . . . 5276 1 42 3JHNHA . 1 1 46 46 GLY H H 1 . . 1 1 46 46 GLY HA2 H 1 . 6.3 . . 1.5 . . . . . . . . . . . . . 5276 1 43 3JHNHA . 1 1 46 46 GLY H H 1 . . 1 1 46 46 GLY HA3 H 1 . 3.4 . . 1.5 . . . . . . . . . . . . . 5276 1 44 3JHNHA . 1 1 48 48 CYS H H 1 . . 1 1 48 48 CYS HA H 1 . 4.7 . . 1.5 . . . . . . . . . . . . . 5276 1 45 3JHNHA . 1 1 49 49 ASP H H 1 . . 1 1 49 49 ASP HA H 1 . 6.5 . . 1.5 . . . . . . . . . . . . . 5276 1 46 3JHNHA . 1 1 50 50 GLU H H 1 . . 1 1 50 50 GLU HA H 1 . 4.8 . . 1.5 . . . . . . . . . . . . . 5276 1 47 3JHNHA . 1 1 52 52 ASP H H 1 . . 1 1 52 52 ASP HA H 1 . 6.2 . . 1.5 . . . . . . . . . . . . . 5276 1 48 3JHNHA . 1 1 53 53 HIS H H 1 . . 1 1 53 53 HIS HA H 1 . 7.3 . . 1.5 . . . . . . . . . . . . . 5276 1 49 3JHNHA . 1 1 54 54 ASP H H 1 . . 1 1 54 54 ASP HA H 1 . 6.4 . . 1.5 . . . . . . . . . . . . . 5276 1 50 3JHNHA . 1 1 55 55 PHE H H 1 . . 1 1 55 55 PHE HA H 1 . 5.8 . . 1.5 . . . . . . . . . . . . . 5276 1 stop_ save_