data_4404 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4404 _Entry.Title ; Solution Structure of the Major alpha-amylase Inhibitor of the crop plant Amaranth ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1999-09-15 _Entry.Accession_date 1999-09-15 _Entry.Last_release_date 2000-12-07 _Entry.Original_release_date 2000-12-07 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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.Entry_ID 1 Shanyun Lu . . . 4404 2 Pengchi Deng . . . 4404 3 Xiucai Liu . . . 4404 4 Jingchu Luo . . . 4404 5 Rushan Han . . . 4404 6 Xiaocheng Gu . . . 4404 7 Songping Liang . . . 4404 8 Xianchun Wang . . . 4404 9 Feng Li . . . 4404 10 Valentin Lozanov . . . 4404 11 Andras Patthy . . . 4404 12 Sandor Pongor . . . 4404 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4404 coupling_constants 1 4404 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 173 4404 'coupling constants' 8 4404 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 . . 2000-12-07 1999-09-15 original author . 4404 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4404 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 99329063 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Lu, S., Deng, P., Liu, X., Luo, J., Han, R., Gu, X., Liang, S., Wang, X., Li, F., Lozanov, V., Patthy, A., and Pongor, S., "Solution Structure of the Major alpha-amylase Inhibitor of the crop plant Amaranth," J. Biol. Chem. 274, 20473-20478 (1999). ; _Citation.Title ; Solution Structure of the Major alpha-amylase Inhibitor of the crop plant Amaranth ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'Journal of Biological Chemistry' _Citation.Journal_volume 274 _Citation.Journal_issue 29 _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 20473 _Citation.Page_last 20478 _Citation.Year 1999 _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.Entry_ID _Citation_author.Citation_ID 1 Shanyun Lu . . . 4404 1 2 Pengchi Deng . . . 4404 1 3 Xiucai Liu . . . 4404 1 4 Jingchu Luo . . . 4404 1 5 Rushan Han . . . 4404 1 6 Xiaocheng Gu . . . 4404 1 7 Songping Liang . . . 4404 1 8 Xianchun Wang . . . 4404 1 9 Feng Li . . . 4404 1 10 Valentin Lozanov . . . 4404 1 11 Andras Patthy . . . 4404 1 12 Sandor Pongor . . . 4404 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'alpha-amylase inhibitor' 4404 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 4404 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 99329063 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _Citation.Details . save_ save_ref_2 _Citation.Sf_category citations _Citation.Sf_framecode ref_2 _Citation.Entry_ID 4404 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 97419323 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _Citation.Details . save_ save_ref_3 _Citation.Sf_category citations _Citation.Sf_framecode ref_3 _Citation.Entry_ID 4404 _Citation.ID 4 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 94375474 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _Citation.Details . save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_AAI _Assembly.Sf_category assembly _Assembly.Sf_framecode system_AAI _Assembly.Entry_ID 4404 _Assembly.ID 1 _Assembly.Name 'alpha-amylase inhibitor' _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 4404 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 'AAI monomer' 1 $AAI . . . native . . . . . 4404 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 disulfide single . 1 . 1 CYS 1 1 SG . 1 . 1 CYS 18 18 SG . . . . . . . . . . 4404 1 2 disulfide single . 1 . 1 CYS 8 8 SG . 1 . 1 CYS 23 23 SG . . . . . . . . . . 4404 1 3 disulfide single . 1 . 1 CYS 17 17 SG . 1 . 1 CYS 31 31 SG . . . . . . . . . . 4404 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 1CLV . 'I Chain I, Yellow Meal Worm Alpha-Amylase In Complex With The Amaranth Alpha-Amylase Inhibitor' . . . . 4404 1 yes PDB 1QFD . 'A Chain A, Nmr Solution Structure Of Alpha-Amylase Inhibitor (Aai)' . . . . 4404 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID AAI abbreviation 4404 1 'alpha-amylase inhibitor' system 4404 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'alpha-amylase inhibitor' 4404 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_AAI _Entity.Sf_category entity _Entity.Sf_framecode AAI _Entity.Entry_ID 4404 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'alpha-amylase inhibitor' _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 ; CIPKWNRCGPKMDGVPCCEP YTCTSDYYGNCS ; _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 32 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 . _Entity.DB_query_revised_last_date 2015-11-24 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 4490 . "alpha-amylase inhibitor" . . . . . 100.00 32 100.00 100.00 9.03e-14 . . . . 4404 1 2 no PDB 1CLV . "Yellow Meal Worm Alpha-Amylase In Complex With The Amaranth Alpha-Amylase Inhibitor" . . . . . 100.00 32 100.00 100.00 9.03e-14 . . . . 4404 1 3 no PDB 1HTX . "Solution Structure Of The Main Alpha-Amylase Inhibitor From Amaranth Seeds" . . . . . 100.00 32 100.00 100.00 9.03e-14 . . . . 4404 1 4 no PDB 1QFD . "Nmr Solution Structure Of Alpha-Amylase Inhibitor (Aai)" . . . . . 100.00 32 100.00 100.00 9.03e-14 . . . . 4404 1 5 no SP P80403 . "RecName: Full=Alpha-amylase inhibitor AAI" . . . . . 100.00 32 100.00 100.00 9.03e-14 . . . . 4404 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID AAI abbreviation 4404 1 'alpha-amylase inhibitor' common 4404 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 . CYS . 4404 1 2 . ILE . 4404 1 3 . PRO . 4404 1 4 . LYS . 4404 1 5 . TRP . 4404 1 6 . ASN . 4404 1 7 . ARG . 4404 1 8 . CYS . 4404 1 9 . GLY . 4404 1 10 . PRO . 4404 1 11 . LYS . 4404 1 12 . MET . 4404 1 13 . ASP . 4404 1 14 . GLY . 4404 1 15 . VAL . 4404 1 16 . PRO . 4404 1 17 . CYS . 4404 1 18 . CYS . 4404 1 19 . GLU . 4404 1 20 . PRO . 4404 1 21 . TYR . 4404 1 22 . THR . 4404 1 23 . CYS . 4404 1 24 . THR . 4404 1 25 . SER . 4404 1 26 . ASP . 4404 1 27 . TYR . 4404 1 28 . TYR . 4404 1 29 . GLY . 4404 1 30 . ASN . 4404 1 31 . CYS . 4404 1 32 . SER . 4404 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 . CYS 1 1 4404 1 . ILE 2 2 4404 1 . PRO 3 3 4404 1 . LYS 4 4 4404 1 . TRP 5 5 4404 1 . ASN 6 6 4404 1 . ARG 7 7 4404 1 . CYS 8 8 4404 1 . GLY 9 9 4404 1 . PRO 10 10 4404 1 . LYS 11 11 4404 1 . MET 12 12 4404 1 . ASP 13 13 4404 1 . GLY 14 14 4404 1 . VAL 15 15 4404 1 . PRO 16 16 4404 1 . CYS 17 17 4404 1 . CYS 18 18 4404 1 . GLU 19 19 4404 1 . PRO 20 20 4404 1 . TYR 21 21 4404 1 . THR 22 22 4404 1 . CYS 23 23 4404 1 . THR 24 24 4404 1 . SER 25 25 4404 1 . ASP 26 26 4404 1 . TYR 27 27 4404 1 . TYR 28 28 4404 1 . GLY 29 29 4404 1 . ASN 30 30 4404 1 . CYS 31 31 4404 1 . SER 32 32 4404 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 4404 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $AAI . 28502 organism . 'Amaranthus hypochondriacus' 'grain amaranth' . . Eukaryota Viridiplantae Amaranthus hypochondriacus . . . . . . . . . . . . . . . . . . . . . 4404 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 4404 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $AAI . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4404 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4404 _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 'alpha-amylase inhibitor' . . . 1 $AAI . . 5.0 4.5 5.5 mM . . . . 4404 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 4404 _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 'alpha-amylase inhibitor' . . . 1 $AAI . . 2.0 . . mM . . . . 4404 2 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 4404 _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 6.5 0.1 n/a 4404 1 temperature 300 1 K 4404 1 stop_ save_ save_Ex-cond_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_2 _Sample_condition_list.Entry_ID 4404 _Sample_condition_list.ID 2 _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* 6.5 0.1 n/a 4404 2 temperature 300 1 K 4404 2 stop_ save_ ############################ # Computer software used # ############################ save_Sybyl _Software.Sf_category software _Software.Sf_framecode Sybyl _Software.Entry_ID 4404 _Software.ID 1 _Software.Name SYBYL _Software.Version 6.3 _Software.Details . 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 4404 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4404 _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 Bruker DMX . 500 . . . 4404 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 4404 _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 1H-COSY . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4404 1 2 1H-TOCSY . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4404 1 3 1H-NOESY . . . . . . . . . . . . . . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4404 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 4404 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name 1H-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $Sybyl _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4404 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name 1H-TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $Sybyl _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4404 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name 1H-NOESY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $Sybyl _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . 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 4404 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 4404 1 H 1 TSP 'methyl protons' . . . . ppm 0.00 internal direct . internal . . . . . . . . 4404 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 4404 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-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 $sample_1 . 4404 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 CYS HA H 1 4.31 . . 1 . . . . . . . . 4404 1 2 . 1 1 1 1 CYS HB2 H 1 3.20 . . 2 . . . . . . . . 4404 1 3 . 1 1 1 1 CYS HB3 H 1 3.12 . . 2 . . . . . . . . 4404 1 4 . 1 1 2 2 ILE H H 1 9.02 . . 1 . . . . . . . . 4404 1 5 . 1 1 2 2 ILE HA H 1 4.46 . . 1 . . . . . . . . 4404 1 6 . 1 1 2 2 ILE HB H 1 1.76 . . 1 . . . . . . . . 4404 1 7 . 1 1 2 2 ILE HG12 H 1 1.12 . . 1 . . . . . . . . 4404 1 8 . 1 1 2 2 ILE HG13 H 1 1.12 . . 1 . . . . . . . . 4404 1 9 . 1 1 2 2 ILE HG21 H 1 0.87 . . 1 . . . . . . . . 4404 1 10 . 1 1 2 2 ILE HG22 H 1 0.87 . . 1 . . . . . . . . 4404 1 11 . 1 1 2 2 ILE HG23 H 1 0.87 . . 1 . . . . . . . . 4404 1 12 . 1 1 2 2 ILE HD11 H 1 1.49 . . 1 . . . . . . . . 4404 1 13 . 1 1 2 2 ILE HD12 H 1 1.49 . . 1 . . . . . . . . 4404 1 14 . 1 1 2 2 ILE HD13 H 1 1.49 . . 1 . . . . . . . . 4404 1 15 . 1 1 3 3 PRO HA H 1 4.39 . . 1 . . . . . . . . 4404 1 16 . 1 1 3 3 PRO HB2 H 1 2.31 . . 2 . . . . . . . . 4404 1 17 . 1 1 3 3 PRO HB3 H 1 1.89 . . 2 . . . . . . . . 4404 1 18 . 1 1 3 3 PRO HG2 H 1 1.99 . . 2 . . . . . . . . 4404 1 19 . 1 1 3 3 PRO HD2 H 1 4.11 . . 2 . . . . . . . . 4404 1 20 . 1 1 3 3 PRO HD3 H 1 3.64 . . 2 . . . . . . . . 4404 1 21 . 1 1 4 4 LYS H H 1 7.65 . . 1 . . . . . . . . 4404 1 22 . 1 1 4 4 LYS HA H 1 2.88 . . 1 . . . . . . . . 4404 1 23 . 1 1 4 4 LYS HB2 H 1 0.92 . . 2 . . . . . . . . 4404 1 24 . 1 1 4 4 LYS HB3 H 1 0.75 . . 2 . . . . . . . . 4404 1 25 . 1 1 4 4 LYS HG2 H 1 -0.26 . . 2 . . . . . . . . 4404 1 26 . 1 1 4 4 LYS HG3 H 1 -0.45 . . 2 . . . . . . . . 4404 1 27 . 1 1 5 5 TRP H H 1 9.36 . . 1 . . . . . . . . 4404 1 28 . 1 1 5 5 TRP HA H 1 4.40 . . 1 . . . . . . . . 4404 1 29 . 1 1 5 5 TRP HB2 H 1 3.79 . . 2 . . . . . . . . 4404 1 30 . 1 1 5 5 TRP HB3 H 1 3.35 . . 2 . . . . . . . . 4404 1 31 . 1 1 6 6 ASN H H 1 7.88 . . 1 . . . . . . . . 4404 1 32 . 1 1 6 6 ASN HA H 1 4.88 . . 1 . . . . . . . . 4404 1 33 . 1 1 6 6 ASN HB2 H 1 3.03 . . 2 . . . . . . . . 4404 1 34 . 1 1 6 6 ASN HB3 H 1 2.74 . . 2 . . . . . . . . 4404 1 35 . 1 1 6 6 ASN HD21 H 1 7.09 . . 2 . . . . . . . . 4404 1 36 . 1 1 6 6 ASN HD22 H 1 7.16 . . 2 . . . . . . . . 4404 1 37 . 1 1 7 7 ARG H H 1 8.38 . . 1 . . . . . . . . 4404 1 38 . 1 1 7 7 ARG HA H 1 5.06 . . 1 . . . . . . . . 4404 1 39 . 1 1 7 7 ARG HB2 H 1 1.82 . . 2 . . . . . . . . 4404 1 40 . 1 1 7 7 ARG HG2 H 1 1.84 . . 2 . . . . . . . . 4404 1 41 . 1 1 7 7 ARG HG3 H 1 1.72 . . 2 . . . . . . . . 4404 1 42 . 1 1 7 7 ARG HD2 H 1 3.22 . . 2 . . . . . . . . 4404 1 43 . 1 1 7 7 ARG HD3 H 1 3.08 . . 2 . . . . . . . . 4404 1 44 . 1 1 8 8 CYS H H 1 8.31 . . 1 . . . . . . . . 4404 1 45 . 1 1 8 8 CYS HA H 1 4.87 . . 1 . . . . . . . . 4404 1 46 . 1 1 8 8 CYS HB2 H 1 3.02 . . 2 . . . . . . . . 4404 1 47 . 1 1 8 8 CYS HB3 H 1 2.97 . . 2 . . . . . . . . 4404 1 48 . 1 1 9 9 GLY H H 1 9.60 . . 1 . . . . . . . . 4404 1 49 . 1 1 9 9 GLY HA2 H 1 3.73 . . 2 . . . . . . . . 4404 1 50 . 1 1 9 9 GLY HA3 H 1 3.60 . . 2 . . . . . . . . 4404 1 51 . 1 1 10 10 PRO HA H 1 4.22 . . 1 . . . . . . . . 4404 1 52 . 1 1 10 10 PRO HB2 H 1 2.24 . . 2 . . . . . . . . 4404 1 53 . 1 1 10 10 PRO HB3 H 1 1.94 . . 2 . . . . . . . . 4404 1 54 . 1 1 10 10 PRO HG2 H 1 2.10 . . 2 . . . . . . . . 4404 1 55 . 1 1 10 10 PRO HD2 H 1 3.87 . . 2 . . . . . . . . 4404 1 56 . 1 1 10 10 PRO HD3 H 1 3.76 . . 2 . . . . . . . . 4404 1 57 . 1 1 11 11 LYS H H 1 8.58 . . 1 . . . . . . . . 4404 1 58 . 1 1 11 11 LYS HA H 1 4.13 . . 1 . . . . . . . . 4404 1 59 . 1 1 11 11 LYS HB2 H 1 1.52 . . 2 . . . . . . . . 4404 1 60 . 1 1 11 11 LYS HB3 H 1 1.08 . . 2 . . . . . . . . 4404 1 61 . 1 1 11 11 LYS HG2 H 1 1.47 . . 2 . . . . . . . . 4404 1 62 . 1 1 11 11 LYS HG3 H 1 1.27 . . 2 . . . . . . . . 4404 1 63 . 1 1 11 11 LYS HD2 H 1 2.87 . . 2 . . . . . . . . 4404 1 64 . 1 1 12 12 MET H H 1 8.16 . . 1 . . . . . . . . 4404 1 65 . 1 1 12 12 MET HA H 1 4.63 . . 1 . . . . . . . . 4404 1 66 . 1 1 12 12 MET HB2 H 1 2.31 . . 2 . . . . . . . . 4404 1 67 . 1 1 12 12 MET HB3 H 1 2.19 . . 2 . . . . . . . . 4404 1 68 . 1 1 12 12 MET HG2 H 1 2.72 . . 2 . . . . . . . . 4404 1 69 . 1 1 12 12 MET HG3 H 1 2.58 . . 2 . . . . . . . . 4404 1 70 . 1 1 13 13 ASP H H 1 7.50 . . 1 . . . . . . . . 4404 1 71 . 1 1 13 13 ASP HA H 1 4.78 . . 1 . . . . . . . . 4404 1 72 . 1 1 13 13 ASP HB2 H 1 3.04 . . 2 . . . . . . . . 4404 1 73 . 1 1 13 13 ASP HB3 H 1 2.51 . . 2 . . . . . . . . 4404 1 74 . 1 1 14 14 GLY H H 1 8.22 . . 1 . . . . . . . . 4404 1 75 . 1 1 14 14 GLY HA2 H 1 4.06 . . 2 . . . . . . . . 4404 1 76 . 1 1 14 14 GLY HA3 H 1 3.91 . . 2 . . . . . . . . 4404 1 77 . 1 1 15 15 VAL H H 1 8.03 . . 1 . . . . . . . . 4404 1 78 . 1 1 15 15 VAL HA H 1 4.33 . . 1 . . . . . . . . 4404 1 79 . 1 1 15 15 VAL HB H 1 2.04 . . 1 . . . . . . . . 4404 1 80 . 1 1 15 15 VAL HG11 H 1 1.00 . . 2 . . . . . . . . 4404 1 81 . 1 1 15 15 VAL HG12 H 1 1.00 . . 2 . . . . . . . . 4404 1 82 . 1 1 15 15 VAL HG13 H 1 1.00 . . 2 . . . . . . . . 4404 1 83 . 1 1 15 15 VAL HG21 H 1 .81 . . 2 . . . . . . . . 4404 1 84 . 1 1 15 15 VAL HG22 H 1 .81 . . 2 . . . . . . . . 4404 1 85 . 1 1 15 15 VAL HG23 H 1 .81 . . 2 . . . . . . . . 4404 1 86 . 1 1 16 16 PRO HA H 1 4.69 . . 1 . . . . . . . . 4404 1 87 . 1 1 16 16 PRO HB2 H 1 2.21 . . 2 . . . . . . . . 4404 1 88 . 1 1 16 16 PRO HB3 H 1 1.84 . . 2 . . . . . . . . 4404 1 89 . 1 1 16 16 PRO HG2 H 1 2.09 . . 2 . . . . . . . . 4404 1 90 . 1 1 16 16 PRO HD2 H 1 4.01 . . 2 . . . . . . . . 4404 1 91 . 1 1 16 16 PRO HD3 H 1 3.83 . . 2 . . . . . . . . 4404 1 92 . 1 1 17 17 CYS H H 1 8.58 . . 1 . . . . . . . . 4404 1 93 . 1 1 17 17 CYS HA H 1 4.95 . . 1 . . . . . . . . 4404 1 94 . 1 1 17 17 CYS HB2 H 1 2.87 . . 2 . . . . . . . . 4404 1 95 . 1 1 17 17 CYS HB3 H 1 2.62 . . 2 . . . . . . . . 4404 1 96 . 1 1 18 18 CYS H H 1 9.82 . . 1 . . . . . . . . 4404 1 97 . 1 1 18 18 CYS HA H 1 4.55 . . 1 . . . . . . . . 4404 1 98 . 1 1 18 18 CYS HB2 H 1 3.36 . . 2 . . . . . . . . 4404 1 99 . 1 1 18 18 CYS HB3 H 1 2.60 . . 2 . . . . . . . . 4404 1 100 . 1 1 19 19 GLU H H 1 8.87 . . 1 . . . . . . . . 4404 1 101 . 1 1 19 19 GLU HA H 1 4.29 . . 1 . . . . . . . . 4404 1 102 . 1 1 19 19 GLU HB2 H 1 1.86 . . 2 . . . . . . . . 4404 1 103 . 1 1 19 19 GLU HG2 H 1 2.37 . . 2 . . . . . . . . 4404 1 104 . 1 1 20 20 PRO HA H 1 4.63 . . 1 . . . . . . . . 4404 1 105 . 1 1 20 20 PRO HB2 H 1 2.24 . . 2 . . . . . . . . 4404 1 106 . 1 1 20 20 PRO HB3 H 1 1.80 . . 2 . . . . . . . . 4404 1 107 . 1 1 20 20 PRO HG2 H 1 1.64 . . 2 . . . . . . . . 4404 1 108 . 1 1 20 20 PRO HG3 H 1 0.67 . . 2 . . . . . . . . 4404 1 109 . 1 1 20 20 PRO HD2 H 1 3.07 . . 2 . . . . . . . . 4404 1 110 . 1 1 20 20 PRO HD3 H 1 2.41 . . 2 . . . . . . . . 4404 1 111 . 1 1 21 21 TYR H H 1 8.26 . . 1 . . . . . . . . 4404 1 112 . 1 1 21 21 TYR HA H 1 4.56 . . 1 . . . . . . . . 4404 1 113 . 1 1 21 21 TYR HB2 H 1 3.41 . . 2 . . . . . . . . 4404 1 114 . 1 1 21 21 TYR HB3 H 1 2.81 . . 2 . . . . . . . . 4404 1 115 . 1 1 21 21 TYR HD1 H 1 7.03 . . 1 . . . . . . . . 4404 1 116 . 1 1 21 21 TYR HD2 H 1 7.03 . . 1 . . . . . . . . 4404 1 117 . 1 1 21 21 TYR HE1 H 1 6.75 . . 1 . . . . . . . . 4404 1 118 . 1 1 21 21 TYR HE2 H 1 6.75 . . 1 . . . . . . . . 4404 1 119 . 1 1 22 22 THR H H 1 9.22 . . 1 . . . . . . . . 4404 1 120 . 1 1 22 22 THR HA H 1 4.53 . . 1 . . . . . . . . 4404 1 121 . 1 1 22 22 THR HB H 1 4.06 . . 1 . . . . . . . . 4404 1 122 . 1 1 22 22 THR HG21 H 1 1.17 . . 1 . . . . . . . . 4404 1 123 . 1 1 22 22 THR HG22 H 1 1.17 . . 1 . . . . . . . . 4404 1 124 . 1 1 22 22 THR HG23 H 1 1.17 . . 1 . . . . . . . . 4404 1 125 . 1 1 23 23 CYS H H 1 9.06 . . 1 . . . . . . . . 4404 1 126 . 1 1 23 23 CYS HA H 1 4.84 . . 1 . . . . . . . . 4404 1 127 . 1 1 23 23 CYS HB2 H 1 2.98 . . 2 . . . . . . . . 4404 1 128 . 1 1 23 23 CYS HB3 H 1 2.89 . . 2 . . . . . . . . 4404 1 129 . 1 1 24 24 THR H H 1 8.73 . . 1 . . . . . . . . 4404 1 130 . 1 1 24 24 THR HA H 1 4.13 . . 1 . . . . . . . . 4404 1 131 . 1 1 24 24 THR HB H 1 4.56 . . 1 . . . . . . . . 4404 1 132 . 1 1 24 24 THR HG21 H 1 1.53 . . 1 . . . . . . . . 4404 1 133 . 1 1 24 24 THR HG22 H 1 1.53 . . 1 . . . . . . . . 4404 1 134 . 1 1 24 24 THR HG23 H 1 1.53 . . 1 . . . . . . . . 4404 1 135 . 1 1 25 25 SER H H 1 7.19 . . 1 . . . . . . . . 4404 1 136 . 1 1 25 25 SER HA H 1 4.59 . . 1 . . . . . . . . 4404 1 137 . 1 1 25 25 SER HB2 H 1 3.93 . . 2 . . . . . . . . 4404 1 138 . 1 1 25 25 SER HB3 H 1 3.16 . . 2 . . . . . . . . 4404 1 139 . 1 1 26 26 ASP H H 1 8.50 . . 1 . . . . . . . . 4404 1 140 . 1 1 26 26 ASP HA H 1 4.45 . . 1 . . . . . . . . 4404 1 141 . 1 1 26 26 ASP HB2 H 1 2.20 . . 2 . . . . . . . . 4404 1 142 . 1 1 26 26 ASP HB3 H 1 2.02 . . 2 . . . . . . . . 4404 1 143 . 1 1 27 27 TYR H H 1 8.06 . . 1 . . . . . . . . 4404 1 144 . 1 1 27 27 TYR HA H 1 4.38 . . 1 . . . . . . . . 4404 1 145 . 1 1 27 27 TYR HB2 H 1 2.84 . . 2 . . . . . . . . 4404 1 146 . 1 1 27 27 TYR HB3 H 1 2.60 . . 2 . . . . . . . . 4404 1 147 . 1 1 27 27 TYR HD1 H 1 7.02 . . 1 . . . . . . . . 4404 1 148 . 1 1 27 27 TYR HD2 H 1 7.02 . . 1 . . . . . . . . 4404 1 149 . 1 1 27 27 TYR HE1 H 1 6.80 . . 1 . . . . . . . . 4404 1 150 . 1 1 27 27 TYR HE2 H 1 6.80 . . 1 . . . . . . . . 4404 1 151 . 1 1 28 28 TYR H H 1 7.83 . . 1 . . . . . . . . 4404 1 152 . 1 1 28 28 TYR HA H 1 4.81 . . 1 . . . . . . . . 4404 1 153 . 1 1 28 28 TYR HB2 H 1 3.02 . . 2 . . . . . . . . 4404 1 154 . 1 1 28 28 TYR HB3 H 1 2.91 . . 2 . . . . . . . . 4404 1 155 . 1 1 28 28 TYR HD1 H 1 7.12 . . 1 . . . . . . . . 4404 1 156 . 1 1 28 28 TYR HD2 H 1 7.12 . . 1 . . . . . . . . 4404 1 157 . 1 1 28 28 TYR HE1 H 1 6.79 . . 1 . . . . . . . . 4404 1 158 . 1 1 28 28 TYR HE2 H 1 6.79 . . 1 . . . . . . . . 4404 1 159 . 1 1 29 29 GLY H H 1 8.81 . . 1 . . . . . . . . 4404 1 160 . 1 1 29 29 GLY HA2 H 1 4.39 . . 2 . . . . . . . . 4404 1 161 . 1 1 29 29 GLY HA3 H 1 3.81 . . 2 . . . . . . . . 4404 1 162 . 1 1 30 30 ASN H H 1 8.66 . . 1 . . . . . . . . 4404 1 163 . 1 1 30 30 ASN HA H 1 5.60 . . 1 . . . . . . . . 4404 1 164 . 1 1 30 30 ASN HB2 H 1 2.29 . . 2 . . . . . . . . 4404 1 165 . 1 1 30 30 ASN HD21 H 1 6.79 . . 2 . . . . . . . . 4404 1 166 . 1 1 30 30 ASN HD22 H 1 7.12 . . 2 . . . . . . . . 4404 1 167 . 1 1 31 31 CYS H H 1 8.09 . . 1 . . . . . . . . 4404 1 168 . 1 1 31 31 CYS HA H 1 4.96 . . 1 . . . . . . . . 4404 1 169 . 1 1 31 31 CYS HB2 H 1 2.94 . . 2 . . . . . . . . 4404 1 170 . 1 1 31 31 CYS HB3 H 1 2.69 . . 2 . . . . . . . . 4404 1 171 . 1 1 32 32 SER H H 1 9.22 . . 1 . . . . . . . . 4404 1 172 . 1 1 32 32 SER HA H 1 4.08 . . 1 . . . . . . . . 4404 1 173 . 1 1 32 32 SER HB2 H 1 3.73 . . 2 . . . . . . . . 4404 1 stop_ save_ ######################## # Coupling constants # ######################## save_J_values_set_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode J_values_set_1 _Coupling_constant_list.Entry_ID 4404 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID . _Coupling_constant_list.Sample_condition_list_label . _Coupling_constant_list.Spectrometer_frequency_1H 500 _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 $sample_1 . 4404 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_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_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 6 6 ASN H . . . . 1 1 6 6 ASN HA . . . 8.2 . . . . . . . . . . . . . . 4404 1 2 3JHNHA . 1 1 8 8 CYS H . . . . 1 1 8 8 CYS HA . . . 9.2 . . . . . . . . . . . . . . 4404 1 3 3JHNHA . 1 1 12 12 MET H . . . . 1 1 12 12 MET HA . . . 8.3 . . . . . . . . . . . . . . 4404 1 4 3JHNHA . 1 1 15 15 VAL H . . . . 1 1 15 15 VAL HA . . . 7.8 . . . . . . . . . . . . . . 4404 1 5 3JHNHA . 1 1 18 18 CYS H . . . . 1 1 18 18 CYS HA . . . 4.0 . . . . . . . . . . . . . . 4404 1 6 3JHNHA . 1 1 22 22 THR H . . . . 1 1 22 22 THR HA . . . 8.5 . . . . . . . . . . . . . . 4404 1 7 3JHNHA . 1 1 27 27 TYR H . . . . 1 1 27 27 TYR HA . . . 12.0 . . . . . . . . . . . . . . 4404 1 8 3JHNHA . 1 1 30 30 ASN H . . . . 1 1 30 30 ASN HA . . . 5.1 . . . . . . . . . . . . . . 4404 1 stop_ save_