data_5607 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5607 _Entry.Title ; NMR Structure of the Extended Second Transmembrane Domain of the Human Neuronal Glycine Receptor alpha1 Subunit in SDS Micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-12-02 _Entry.Accession_date 2002-12-02 _Entry.Last_release_date 2003-05-14 _Entry.Original_release_date 2003-05-14 _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 V. Yushmanov . E. . 5607 2 P. Mandal . K. . 5607 3 Z. Liu . . . 5607 4 P. Tang . . . 5607 5 Y. Xu . . . 5607 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5607 coupling_constants 1 5607 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 157 5607 '15N chemical shifts' 25 5607 'coupling constants' 19 5607 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 . . 2003-05-14 2002-12-02 original author . 5607 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4432 'glycine receptor alpha 1 subunit TM2 segment' 5607 BMRB 4433 'glycine receptor alpha 1 subunit TM2 segment S267Y' 5607 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5607 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22554011 _Citation.DOI . _Citation.PubMed_ID 12667090 _Citation.Full_citation . _Citation.Title ; NMR Structure and Backbone Dynamics of the Extended Second Transmembrane Domain of the Human Neuronal Glycine Receptor alpha1 Subunit ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 42 _Citation.Journal_issue 13 _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 3989 _Citation.Page_last 3995 _Citation.Year 2003 _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 V. Yushmanov . E. . 5607 1 2 P. Mandal . K. . 5607 1 3 Z. Liu . . . 5607 1 4 P. Tang . . . 5607 1 5 Y. Xu . . . 5607 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'glycine receptor' 5607 1 NMR 5607 1 'second transmembrane domain' 5607 1 micelles 5607 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_GlyR_TM2 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_GlyR_TM2 _Assembly.Entry_ID 5607 _Assembly.ID 1 _Assembly.Name 'Human Neuronal Glycine Receptor alpha-1 Chain TM2' _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 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details ; The system actually contains different oligomeric states in micelles, predominantly tetra- and pentamers, as has been proven by SDS-PAGE. ; _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID tetramer 5607 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 'Glycine Receptor alpha-1 Chain TM2, I' 1 $GlyR_TM2 . . . native . . 1 . . 5607 1 2 'Glycine Receptor alpha-1 Chain TM2, II' 1 $GlyR_TM2 . . . native . . 1 . . 5607 1 3 'Glycine Receptor alpha-1 Chain TM2, III' 1 $GlyR_TM2 . . . native . . 1 . . 5607 1 4 'Glycine Receptor alpha-1 Chain TM2, IV' 1 $GlyR_TM2 . . . native . . 1 . . 5607 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 . PDB 1MOT . . . . . . 5607 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Human Neuronal Glycine Receptor alpha-1 Chain TM2' system 5607 1 'GlyR TM2' abbreviation 5607 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'ion channel-lining peptide' 5607 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_GlyR_TM2 _Entity.Sf_category entity _Entity.Sf_framecode GlyR_TM2 _Entity.Entry_ID 5607 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Human Neuronal Glycine Receptor alpha-1 Chain TM2' _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 ; APARVGLGITTVLTMTTQSS GSRASLPK ; _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 28 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2801.25 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 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 4432 . GlyR_alpha1_M2_wild_type . . . . . 82.14 23 100.00 100.00 5.26e-05 . . . . 5607 1 2 no PDB 1MOT . "Nmr Structure Of Extended Second Transmembrane Domain Of Glycine Receptor Alpha1 Subunit In Sds Micelles" . . . . . 100.00 28 100.00 100.00 1.29e-08 . . . . 5607 1 3 no DBJ BAA00707 . "glycine receptor alpha 1 precursor [Rattus norvegicus]" . . . . . 100.00 449 100.00 100.00 8.48e-09 . . . . 5607 1 4 no DBJ BAC39521 . "unnamed protein product [Mus musculus]" . . . . . 100.00 343 100.00 100.00 5.14e-08 . . . . 5607 1 5 no DBJ BAG35580 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 449 100.00 100.00 8.48e-09 . . . . 5607 1 6 no EMBL CAA06711 . "glycine receptor, alphaZ1 subunit [Danio rerio]" . . . . . 100.00 444 100.00 100.00 8.37e-09 . . . . 5607 1 7 no EMBL CAA36258 . "inhibitory glycine receptor [Homo sapiens]" . . . . . 100.00 449 100.00 100.00 8.48e-09 . . . . 5607 1 8 no EMBL CAA38987 . "inhibitory glycine receptor alpha-1 subunit [Rattus norvegicus]" . . . . . 100.00 457 100.00 100.00 8.65e-09 . . . . 5607 1 9 no EMBL CAA53468 . "glycine receptor subunit alpha 4 [Mus musculus]" . . . . . 100.00 337 100.00 100.00 7.29e-09 . . . . 5607 1 10 no EMBL CAA68378 . "glycine receptor strychnine binding subunit [Rattus norvegicus]" . . . . . 100.00 427 100.00 100.00 7.99e-09 . . . . 5607 1 11 no GB AAB32157 . "inhibitory glycine receptor alpha 1 subunit short form [Mus sp.]" . . . . . 100.00 449 100.00 100.00 8.48e-09 . . . . 5607 1 12 no GB AAB32158 . "inhibitory glycine receptor alpha 1 subunit long form [Mus sp.]" . . . . . 100.00 457 100.00 100.00 8.65e-09 . . . . 5607 1 13 no GB AAG14346 . "glycine receptor alpha 1 subunit [Bos taurus]" . . . . . 100.00 457 100.00 100.00 8.65e-09 . . . . 5607 1 14 no GB AAG41140 . "glycine receptor alpha 1 subunit isoform b [Bos taurus]" . . . . . 100.00 449 100.00 100.00 8.48e-09 . . . . 5607 1 15 no GB AAG41141 . "glycine receptor alpha 1 subunit isoform a [Bos taurus]" . . . . . 100.00 457 100.00 100.00 8.65e-09 . . . . 5607 1 16 no PRF 1309300A . "Gly receptor" . . . . . 100.00 427 100.00 100.00 7.99e-09 . . . . 5607 1 17 no REF NP_000162 . "glycine receptor subunit alpha-1 isoform 2 precursor [Homo sapiens]" . . . . . 100.00 449 100.00 100.00 8.48e-09 . . . . 5607 1 18 no REF NP_001019623 . "glycine receptor subunit alpha-4 isoform 1 precursor [Homo sapiens]" . . . . . 100.00 417 100.00 100.00 3.49e-08 . . . . 5607 1 19 no REF NP_001092519 . "glycine receptor subunit alpha-4 precursor [Bos taurus]" . . . . . 100.00 342 100.00 100.00 4.03e-08 . . . . 5607 1 20 no REF NP_001139512 . "glycine receptor subunit alpha-1 isoform 1 precursor [Homo sapiens]" . . . . . 100.00 457 100.00 100.00 8.65e-09 . . . . 5607 1 21 no REF NP_001165756 . "glycine receptor subunit alpha-4 isoform 2 precursor [Homo sapiens]" . . . . . 100.00 342 100.00 100.00 3.99e-08 . . . . 5607 1 22 no SP O93430 . "RecName: Full=Glycine receptor subunit alphaZ1; Flags: Precursor [Danio rerio]" . . . . . 100.00 444 100.00 100.00 8.37e-09 . . . . 5607 1 23 no SP P07727 . "RecName: Full=Glycine receptor subunit alpha-1; AltName: Full=Glycine receptor 48 kDa subunit; AltName: Full=Glycine receptor s" . . . . . 100.00 457 100.00 100.00 8.65e-09 . . . . 5607 1 24 no SP P23415 . "RecName: Full=Glycine receptor subunit alpha-1; AltName: Full=Glycine receptor 48 kDa subunit; AltName: Full=Glycine receptor s" . . . . . 100.00 457 100.00 100.00 8.65e-09 . . . . 5607 1 25 no SP P57695 . "RecName: Full=Glycine receptor subunit alpha-1; AltName: Full=Glycine receptor 48 kDa subunit; AltName: Full=Glycine receptor s" . . . . . 100.00 457 100.00 100.00 8.65e-09 . . . . 5607 1 26 no SP Q5JXX5 . "RecName: Full=Glycine receptor subunit alpha-4; Flags: Precursor [Homo sapiens]" . . . . . 100.00 417 100.00 100.00 3.49e-08 . . . . 5607 1 27 no TPG DAA13089 . "TPA: hypothetical protein LOC531678 [Bos taurus]" . . . . . 100.00 342 100.00 100.00 4.03e-08 . . . . 5607 1 28 no TPG DAA27256 . "TPA: glycine receptor subunit alpha-1 precursor [Bos taurus]" . . . . . 100.00 457 100.00 100.00 8.65e-09 . . . . 5607 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Human Neuronal Glycine Receptor alpha-1 Chain TM2' common 5607 1 'GlyR TM2' abbreviation 5607 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 -3 ALA . 5607 1 2 -2 PRO . 5607 1 3 -1 ALA . 5607 1 4 0 ARG . 5607 1 5 1 VAL . 5607 1 6 2 GLY . 5607 1 7 3 LEU . 5607 1 8 4 GLY . 5607 1 9 5 ILE . 5607 1 10 6 THR . 5607 1 11 7 THR . 5607 1 12 8 VAL . 5607 1 13 9 LEU . 5607 1 14 10 THR . 5607 1 15 11 MET . 5607 1 16 12 THR . 5607 1 17 13 THR . 5607 1 18 14 GLN . 5607 1 19 15 SER . 5607 1 20 16 SER . 5607 1 21 17 GLY . 5607 1 22 18 SER . 5607 1 23 19 ARG . 5607 1 24 20 ALA . 5607 1 25 21 SER . 5607 1 26 22 LEU . 5607 1 27 23 PRO . 5607 1 28 24 LYS . 5607 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 . ALA 1 1 5607 1 . PRO 2 2 5607 1 . ALA 3 3 5607 1 . ARG 4 4 5607 1 . VAL 5 5 5607 1 . GLY 6 6 5607 1 . LEU 7 7 5607 1 . GLY 8 8 5607 1 . ILE 9 9 5607 1 . THR 10 10 5607 1 . THR 11 11 5607 1 . VAL 12 12 5607 1 . LEU 13 13 5607 1 . THR 14 14 5607 1 . MET 15 15 5607 1 . THR 16 16 5607 1 . THR 17 17 5607 1 . GLN 18 18 5607 1 . SER 19 19 5607 1 . SER 20 20 5607 1 . GLY 21 21 5607 1 . SER 22 22 5607 1 . ARG 23 23 5607 1 . ALA 24 24 5607 1 . SER 25 25 5607 1 . LEU 26 26 5607 1 . PRO 27 27 5607 1 . LYS 28 28 5607 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 5607 _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 $GlyR_TM2 . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 5607 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 5607 _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 $GlyR_TM2 . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21(DE3)pLysS . . . . . . . . . . . . plasmid . . pGEX-3X . . . . . . 5607 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5607 _Sample.ID 1 _Sample.Type micelles _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 'Human Neuronal Glycine Receptor alpha-1 Chain TM2' [U-15N] . . 1 $GlyR_TM2 . . 2 . . mM . . . . 5607 1 2 'sodium dodecyl sulfate' . . . . . . . 300 . . mM . . . . 5607 1 3 H2O . . . . . . . 90 . . % . . . . 5607 1 4 D2O . . . . . . . 10 . . % . . . . 5607 1 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 5607 _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 5.0 0.2 n/a 5607 1 temperature 303 1 K 5607 1 pressure 1 . atm 5607 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 5607 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details ; F. Delaglio, S. Grzesiek, G. W. Vuister, G. Zhu, J. Pfeifer and A. Bax. NMRPipe: a multidimensional spectral processing system based on UNIX pipes. J. Biomol. NMR. 6, 277-293 (1995). ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'NMR data processing' 5607 1 stop_ save_ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 5607 _Software.ID 2 _Software.Name X-PLOR _Software.Version 3.581 _Software.Details ; Brunger A.T. 1992. X-PLOR: A system for X-ray crystallography and NMR. Version 3.581. New Haven: Yale university press. ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 5607 2 'structure refinement' 5607 2 stop_ save_ save_Sparky _Software.Sf_category software _Software.Sf_framecode Sparky _Software.Entry_ID 5607 _Software.ID 3 _Software.Name Sparky _Software.Version . _Software.Details ; T. D. Goddard and D. G. Kneller, SPARKY 3, University of California, San Francisco. ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'NMR data analysis' 5607 3 stop_ save_ save_Modelfree _Software.Sf_category software _Software.Sf_framecode Modelfree _Software.Entry_ID 5607 _Software.ID 4 _Software.Name Modelfree _Software.Version . _Software.Details ; Mandel A.M., Akke M., Palmer A.G. III. J. Mol. Biol. 246, 144-163 (1995). ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'NMR backbone dynamics calculation' 5607 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 5607 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5607 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 5607 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker DRX . 500 . . . 5607 1 2 NMR_spectrometer_2 Bruker Avance . 600 . . . 5607 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 5607 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5607 1 2 '2D TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5607 1 3 '3D 15N-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5607 1 4 COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5607 1 5 '15N T1' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5607 1 6 '15N T2' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5607 1 7 '15N Het-NOE' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5607 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 5607 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D 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 . _NMR_spec_expt.NMR_spectrometer_label . _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 . _NMR_spec_expt.Software_label . _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 5607 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D 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 . _NMR_spec_expt.NMR_spectrometer_label . _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 . _NMR_spec_expt.Software_label . _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 5607 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '3D 15N-separated 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 . _NMR_spec_expt.NMR_spectrometer_label . _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 . _NMR_spec_expt.Software_label . _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_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5607 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name 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 . _NMR_spec_expt.NMR_spectrometer_label . _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 . _NMR_spec_expt.Software_label . _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_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5607 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '15N T1' _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 . _NMR_spec_expt.NMR_spectrometer_label . _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 . _NMR_spec_expt.Software_label . _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_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5607 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '15N T2' _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 . _NMR_spec_expt.NMR_spectrometer_label . _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 . _NMR_spec_expt.Software_label . _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_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 5607 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '15N Het-NOE' _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 . _NMR_spec_expt.NMR_spectrometer_label . _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 . _NMR_spec_expt.Software_label . _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 5607 _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 . . . . . . . . . 5607 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5607 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 5607 _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 $sample_1 . 5607 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 ALA H H 1 8.876 0.02 . 1 . . . . . . . . 5607 1 2 . 1 1 1 1 ALA HA H 1 4.374 0.02 . 1 . . . . . . . . 5607 1 3 . 1 1 1 1 ALA HB1 H 1 1.548 0.02 . 1 . . . . . . . . 5607 1 4 . 1 1 1 1 ALA HB2 H 1 1.548 0.02 . 1 . . . . . . . . 5607 1 5 . 1 1 1 1 ALA HB3 H 1 1.548 0.02 . 1 . . . . . . . . 5607 1 6 . 1 1 2 2 PRO HA H 1 4.54 0.02 . 1 . . . . . . . . 5607 1 7 . 1 1 2 2 PRO HB2 H 1 2.52 0.02 . 2 . . . . . . . . 5607 1 8 . 1 1 2 2 PRO HB3 H 1 1.98 0.02 . 2 . . . . . . . . 5607 1 9 . 1 1 2 2 PRO HG2 H 1 2.1 0.02 . 2 . . . . . . . . 5607 1 10 . 1 1 2 2 PRO HD2 H 1 3.45 0.02 . 2 . . . . . . . . 5607 1 11 . 1 1 3 3 ALA N N 15 125.5 0.2 . 1 . . . . . . . . 5607 1 12 . 1 1 3 3 ALA H H 1 8.48 0.02 . 1 . . . . . . . . 5607 1 13 . 1 1 3 3 ALA HA H 1 4.24 0.02 . 1 . . . . . . . . 5607 1 14 . 1 1 3 3 ALA HB1 H 1 1.48 0.02 . 1 . . . . . . . . 5607 1 15 . 1 1 3 3 ALA HB2 H 1 1.48 0.02 . 1 . . . . . . . . 5607 1 16 . 1 1 3 3 ALA HB3 H 1 1.48 0.02 . 1 . . . . . . . . 5607 1 17 . 1 1 4 4 ARG N N 15 116 0.2 . 1 . . . . . . . . 5607 1 18 . 1 1 4 4 ARG H H 1 8.23 0.02 . 1 . . . . . . . . 5607 1 19 . 1 1 4 4 ARG HA H 1 4.26 0.02 . 1 . . . . . . . . 5607 1 20 . 1 1 4 4 ARG HB2 H 1 1.91 0.02 . 2 . . . . . . . . 5607 1 21 . 1 1 4 4 ARG HB3 H 1 1.77 0.02 . 2 . . . . . . . . 5607 1 22 . 1 1 4 4 ARG HD2 H 1 3.21 0.02 . 2 . . . . . . . . 5607 1 23 . 1 1 4 4 ARG HG2 H 1 1.63 0.02 . 2 . . . . . . . . 5607 1 24 . 1 1 4 4 ARG HE H 1 7.13 0.02 . 1 . . . . . . . . 5607 1 25 . 1 1 5 5 VAL N N 15 117.3 0.2 . 1 . . . . . . . . 5607 1 26 . 1 1 5 5 VAL H H 1 7.61 0.02 . 1 . . . . . . . . 5607 1 27 . 1 1 5 5 VAL HA H 1 3.92 0.02 . 1 . . . . . . . . 5607 1 28 . 1 1 5 5 VAL HB H 1 2.2 0.02 . 1 . . . . . . . . 5607 1 29 . 1 1 5 5 VAL HG11 H 1 1.03 0.02 . 2 . . . . . . . . 5607 1 30 . 1 1 5 5 VAL HG12 H 1 1.03 0.02 . 2 . . . . . . . . 5607 1 31 . 1 1 5 5 VAL HG13 H 1 1.03 0.02 . 2 . . . . . . . . 5607 1 32 . 1 1 5 5 VAL HG21 H 1 0.97 0.02 . 2 . . . . . . . . 5607 1 33 . 1 1 5 5 VAL HG22 H 1 0.97 0.02 . 2 . . . . . . . . 5607 1 34 . 1 1 5 5 VAL HG23 H 1 0.97 0.02 . 2 . . . . . . . . 5607 1 35 . 1 1 6 6 GLY N N 15 108.6 0.2 . 1 . . . . . . . . 5607 1 36 . 1 1 6 6 GLY H H 1 8.17 0.02 . 1 . . . . . . . . 5607 1 37 . 1 1 6 6 GLY HA3 H 1 3.86 0.02 . 2 . . . . . . . . 5607 1 38 . 1 1 6 6 GLY HA2 H 1 4.04 0.02 . 2 . . . . . . . . 5607 1 39 . 1 1 7 7 LEU N N 15 121.3 0.2 . 1 . . . . . . . . 5607 1 40 . 1 1 7 7 LEU H H 1 7.91 0.02 . 1 . . . . . . . . 5607 1 41 . 1 1 7 7 LEU HA H 1 4.23 0.02 . 1 . . . . . . . . 5607 1 42 . 1 1 7 7 LEU HB2 H 1 1.72 0.02 . 2 . . . . . . . . 5607 1 43 . 1 1 7 7 LEU HB3 H 1 1.68 0.02 . 2 . . . . . . . . 5607 1 44 . 1 1 7 7 LEU HD11 H 1 0.92 0.02 . 2 . . . . . . . . 5607 1 45 . 1 1 7 7 LEU HD12 H 1 0.92 0.02 . 2 . . . . . . . . 5607 1 46 . 1 1 7 7 LEU HD13 H 1 0.92 0.02 . 2 . . . . . . . . 5607 1 47 . 1 1 8 8 GLY N N 15 108.9 0.2 . 1 . . . . . . . . 5607 1 48 . 1 1 8 8 GLY H H 1 8.38 0.02 . 1 . . . . . . . . 5607 1 49 . 1 1 8 8 GLY HA2 H 1 3.87 0.02 . 2 . . . . . . . . 5607 1 50 . 1 1 9 9 ILE N N 15 120.8 0.2 . 1 . . . . . . . . 5607 1 51 . 1 1 9 9 ILE H H 1 8.3 0.02 . 1 . . . . . . . . 5607 1 52 . 1 1 9 9 ILE HA H 1 3.79 0.02 . 1 . . . . . . . . 5607 1 53 . 1 1 9 9 ILE HB H 1 2 0.02 . 1 . . . . . . . . 5607 1 54 . 1 1 9 9 ILE HG12 H 1 1.2 0.02 . 2 . . . . . . . . 5607 1 55 . 1 1 9 9 ILE HD11 H 1 0.91 0.02 . 1 . . . . . . . . 5607 1 56 . 1 1 9 9 ILE HD12 H 1 0.91 0.02 . 1 . . . . . . . . 5607 1 57 . 1 1 9 9 ILE HD13 H 1 0.91 0.02 . 1 . . . . . . . . 5607 1 58 . 1 1 9 9 ILE HG21 H 1 0.97 0.02 . 1 . . . . . . . . 5607 1 59 . 1 1 9 9 ILE HG22 H 1 0.97 0.02 . 1 . . . . . . . . 5607 1 60 . 1 1 9 9 ILE HG23 H 1 0.97 0.02 . 1 . . . . . . . . 5607 1 61 . 1 1 10 10 THR N N 15 113.2 0.2 . 1 . . . . . . . . 5607 1 62 . 1 1 10 10 THR H H 1 8.16 0.02 . 1 . . . . . . . . 5607 1 63 . 1 1 10 10 THR HA H 1 3.95 0.02 . 1 . . . . . . . . 5607 1 64 . 1 1 10 10 THR HB H 1 4.32 0.02 . 1 . . . . . . . . 5607 1 65 . 1 1 10 10 THR HG21 H 1 1.29 0.02 . 1 . . . . . . . . 5607 1 66 . 1 1 10 10 THR HG22 H 1 1.29 0.02 . 1 . . . . . . . . 5607 1 67 . 1 1 10 10 THR HG23 H 1 1.29 0.02 . 1 . . . . . . . . 5607 1 68 . 1 1 11 11 THR N N 15 119.1 0.2 . 1 . . . . . . . . 5607 1 69 . 1 1 11 11 THR H H 1 8.05 0.02 . 1 . . . . . . . . 5607 1 70 . 1 1 11 11 THR HB H 1 4.4 0.02 . 1 . . . . . . . . 5607 1 71 . 1 1 11 11 THR HA H 1 4 0.02 . 1 . . . . . . . . 5607 1 72 . 1 1 11 11 THR HG21 H 1 1.25 0.02 . 1 . . . . . . . . 5607 1 73 . 1 1 11 11 THR HG22 H 1 1.25 0.02 . 1 . . . . . . . . 5607 1 74 . 1 1 11 11 THR HG23 H 1 1.25 0.02 . 1 . . . . . . . . 5607 1 75 . 1 1 12 12 VAL N N 15 120.9 0.2 . 1 . . . . . . . . 5607 1 76 . 1 1 12 12 VAL H H 1 7.98 0.02 . 1 . . . . . . . . 5607 1 77 . 1 1 12 12 VAL HA H 1 3.8 0.02 . 1 . . . . . . . . 5607 1 78 . 1 1 12 12 VAL HB H 1 2.2 0.02 . 1 . . . . . . . . 5607 1 79 . 1 1 12 12 VAL HG11 H 1 1.08 0.02 . 2 . . . . . . . . 5607 1 80 . 1 1 12 12 VAL HG12 H 1 1.08 0.02 . 2 . . . . . . . . 5607 1 81 . 1 1 12 12 VAL HG13 H 1 1.08 0.02 . 2 . . . . . . . . 5607 1 82 . 1 1 12 12 VAL HG21 H 1 0.98 0.02 . 2 . . . . . . . . 5607 1 83 . 1 1 12 12 VAL HG22 H 1 0.98 0.02 . 2 . . . . . . . . 5607 1 84 . 1 1 12 12 VAL HG23 H 1 0.98 0.02 . 2 . . . . . . . . 5607 1 85 . 1 1 13 13 LEU N N 15 119.4 0.2 . 1 . . . . . . . . 5607 1 86 . 1 1 13 13 LEU H H 1 8.35 0.02 . 1 . . . . . . . . 5607 1 87 . 1 1 13 13 LEU HA H 1 4.21 0.02 . 1 . . . . . . . . 5607 1 88 . 1 1 13 13 LEU HB2 H 1 1.85 0.02 . 2 . . . . . . . . 5607 1 89 . 1 1 13 13 LEU HG H 1 1.6 0.02 . 1 . . . . . . . . 5607 1 90 . 1 1 13 13 LEU HD11 H 1 0.9 0.02 . 2 . . . . . . . . 5607 1 91 . 1 1 13 13 LEU HD12 H 1 0.9 0.02 . 2 . . . . . . . . 5607 1 92 . 1 1 13 13 LEU HD13 H 1 0.9 0.02 . 2 . . . . . . . . 5607 1 93 . 1 1 14 14 THR N N 15 113.9 0.2 . 1 . . . . . . . . 5607 1 94 . 1 1 14 14 THR H H 1 8.11 0.02 . 1 . . . . . . . . 5607 1 95 . 1 1 14 14 THR HA H 1 4.12 0.02 . 1 . . . . . . . . 5607 1 96 . 1 1 14 14 THR HB H 1 4.33 0.02 . 1 . . . . . . . . 5607 1 97 . 1 1 14 14 THR HG21 H 1 1.29 0.02 . 1 . . . . . . . . 5607 1 98 . 1 1 14 14 THR HG22 H 1 1.29 0.02 . 1 . . . . . . . . 5607 1 99 . 1 1 14 14 THR HG23 H 1 1.29 0.02 . 1 . . . . . . . . 5607 1 100 . 1 1 15 15 MET N N 15 120 0.2 . 1 . . . . . . . . 5607 1 101 . 1 1 15 15 MET H H 1 7.99 0.02 . 1 . . . . . . . . 5607 1 102 . 1 1 15 15 MET HA H 1 4.37 0.02 . 1 . . . . . . . . 5607 1 103 . 1 1 15 15 MET HB2 H 1 2.25 0.02 . 2 . . . . . . . . 5607 1 104 . 1 1 15 15 MET HG2 H 1 2.66 0.02 . 2 . . . . . . . . 5607 1 105 . 1 1 15 15 MET HG3 H 1 2.72 0.02 . 2 . . . . . . . . 5607 1 106 . 1 1 16 16 THR N N 15 110.4 0.2 . 1 . . . . . . . . 5607 1 107 . 1 1 16 16 THR H H 1 7.98 0.02 . 1 . . . . . . . . 5607 1 108 . 1 1 16 16 THR HA H 1 4.34 0.02 . 1 . . . . . . . . 5607 1 109 . 1 1 16 16 THR HB H 1 4.34 0.02 . 1 . . . . . . . . 5607 1 110 . 1 1 16 16 THR HG21 H 1 1.29 0.02 . 1 . . . . . . . . 5607 1 111 . 1 1 16 16 THR HG22 H 1 1.29 0.02 . 1 . . . . . . . . 5607 1 112 . 1 1 16 16 THR HG23 H 1 1.29 0.02 . 1 . . . . . . . . 5607 1 113 . 1 1 17 17 THR N N 15 113.3 0.2 . 1 . . . . . . . . 5607 1 114 . 1 1 17 17 THR H H 1 7.92 0.02 . 1 . . . . . . . . 5607 1 115 . 1 1 17 17 THR HA H 1 4.4 0.02 . 1 . . . . . . . . 5607 1 116 . 1 1 17 17 THR HB H 1 4.4 0.02 . 1 . . . . . . . . 5607 1 117 . 1 1 17 17 THR HG21 H 1 1.29 0.02 . 1 . . . . . . . . 5607 1 118 . 1 1 17 17 THR HG22 H 1 1.29 0.02 . 1 . . . . . . . . 5607 1 119 . 1 1 17 17 THR HG23 H 1 1.29 0.02 . 1 . . . . . . . . 5607 1 120 . 1 1 18 18 GLN N N 15 120.2 0.2 . 1 . . . . . . . . 5607 1 121 . 1 1 18 18 GLN H H 1 8.06 0.02 . 1 . . . . . . . . 5607 1 122 . 1 1 18 18 GLN HA H 1 4.39 0.02 . 1 . . . . . . . . 5607 1 123 . 1 1 18 18 GLN HB2 H 1 2.07 0.02 . 2 . . . . . . . . 5607 1 124 . 1 1 18 18 GLN HG2 H 1 2.43 0.02 . 2 . . . . . . . . 5607 1 125 . 1 1 18 18 GLN HE21 H 1 6.8 0.02 . 2 . . . . . . . . 5607 1 126 . 1 1 19 19 SER N N 15 115 0.2 . 1 . . . . . . . . 5607 1 127 . 1 1 19 19 SER H H 1 8.04 0.02 . 1 . . . . . . . . 5607 1 128 . 1 1 19 19 SER HA H 1 4.51 0.02 . 1 . . . . . . . . 5607 1 129 . 1 1 19 19 SER HB2 H 1 3.98 0.02 . 2 . . . . . . . . 5607 1 130 . 1 1 20 20 SER N N 15 117 0.2 . 1 . . . . . . . . 5607 1 131 . 1 1 20 20 SER H H 1 8.29 0.02 . 1 . . . . . . . . 5607 1 132 . 1 1 20 20 SER HB2 H 1 3.96 0.02 . 2 . . . . . . . . 5607 1 133 . 1 1 20 20 SER HA H 1 4.5 0.02 . 1 . . . . . . . . 5607 1 134 . 1 1 21 21 GLY N N 15 110.8 0.2 . 1 . . . . . . . . 5607 1 135 . 1 1 21 21 GLY H H 1 8.36 0.02 . 1 . . . . . . . . 5607 1 136 . 1 1 21 21 GLY HA2 H 1 4.04 0.02 . 2 . . . . . . . . 5607 1 137 . 1 1 22 22 SER N N 15 115.1 0.2 . 1 . . . . . . . . 5607 1 138 . 1 1 22 22 SER H H 1 8.13 0.02 . 1 . . . . . . . . 5607 1 139 . 1 1 22 22 SER HB2 H 1 3.9 0.02 . 2 . . . . . . . . 5607 1 140 . 1 1 22 22 SER HA H 1 4.5 0.02 . 1 . . . . . . . . 5607 1 141 . 1 1 23 23 ARG N N 15 121.5 0.2 . 1 . . . . . . . . 5607 1 142 . 1 1 23 23 ARG H H 1 8.25 0.02 . 1 . . . . . . . . 5607 1 143 . 1 1 23 23 ARG HA H 1 4.32 0.02 . 1 . . . . . . . . 5607 1 144 . 1 1 23 23 ARG HB2 H 1 1.82 0.02 . 2 . . . . . . . . 5607 1 145 . 1 1 23 23 ARG HB3 H 1 1.9 0.02 . 2 . . . . . . . . 5607 1 146 . 1 1 23 23 ARG HG2 H 1 1.7 0.02 . 2 . . . . . . . . 5607 1 147 . 1 1 23 23 ARG HD2 H 1 3.2 0.02 . 2 . . . . . . . . 5607 1 148 . 1 1 23 23 ARG HE H 1 7.16 0.02 . 1 . . . . . . . . 5607 1 149 . 1 1 24 24 ALA N N 15 122.7 0.2 . 1 . . . . . . . . 5607 1 150 . 1 1 24 24 ALA H H 1 8.02 0.02 . 1 . . . . . . . . 5607 1 151 . 1 1 24 24 ALA HA H 1 4.33 0.02 . 1 . . . . . . . . 5607 1 152 . 1 1 24 24 ALA HB1 H 1 1.38 0.02 . 1 . . . . . . . . 5607 1 153 . 1 1 24 24 ALA HB2 H 1 1.38 0.02 . 1 . . . . . . . . 5607 1 154 . 1 1 24 24 ALA HB3 H 1 1.38 0.02 . 1 . . . . . . . . 5607 1 155 . 1 1 25 25 SER N N 15 112.7 0.2 . 1 . . . . . . . . 5607 1 156 . 1 1 25 25 SER H H 1 7.85 0.02 . 1 . . . . . . . . 5607 1 157 . 1 1 25 25 SER HA H 1 4.54 0.02 . 1 . . . . . . . . 5607 1 158 . 1 1 25 25 SER HB2 H 1 3.86 0.02 . 2 . . . . . . . . 5607 1 159 . 1 1 26 26 LEU N N 15 126.9 0.2 . 1 . . . . . . . . 5607 1 160 . 1 1 26 26 LEU H H 1 7.9 0.02 . 1 . . . . . . . . 5607 1 161 . 1 1 26 26 LEU HA H 1 4.2 0.02 . 1 . . . . . . . . 5607 1 162 . 1 1 26 26 LEU HB2 H 1 1.63 0.02 . 2 . . . . . . . . 5607 1 163 . 1 1 26 26 LEU HB3 H 1 1.76 0.02 . 2 . . . . . . . . 5607 1 164 . 1 1 26 26 LEU HG H 1 1.88 0.02 . 1 . . . . . . . . 5607 1 165 . 1 1 26 26 LEU HD11 H 1 0.904 0.02 . 2 . . . . . . . . 5607 1 166 . 1 1 26 26 LEU HD12 H 1 0.904 0.02 . 2 . . . . . . . . 5607 1 167 . 1 1 26 26 LEU HD13 H 1 0.904 0.02 . 2 . . . . . . . . 5607 1 168 . 1 1 27 27 PRO HA H 1 4.47 0.02 . 1 . . . . . . . . 5607 1 169 . 1 1 27 27 PRO HB2 H 1 2.05 0.02 . 2 . . . . . . . . 5607 1 170 . 1 1 27 27 PRO HG2 H 1 2.26 0.02 . 2 . . . . . . . . 5607 1 171 . 1 1 27 27 PRO HD2 H 1 3.6 0.02 . 2 . . . . . . . . 5607 1 172 . 1 1 28 28 LYS N N 15 124.5 0.2 . 1 . . . . . . . . 5607 1 173 . 1 1 28 28 LYS H H 1 7.77 0.02 . 1 . . . . . . . . 5607 1 174 . 1 1 28 28 LYS HA H 1 4.23 0.02 . 1 . . . . . . . . 5607 1 175 . 1 1 28 28 LYS HB2 H 1 1.86 0.02 . 2 . . . . . . . . 5607 1 176 . 1 1 28 28 LYS HB3 H 1 1.84 0.02 . 2 . . . . . . . . 5607 1 177 . 1 1 28 28 LYS HG2 H 1 1.4 0.02 . 2 . . . . . . . . 5607 1 178 . 1 1 28 28 LYS HD2 H 1 1.69 0.02 . 2 . . . . . . . . 5607 1 179 . 1 1 28 28 LYS HE2 H 1 3.02 0.02 . 2 . . . . . . . . 5607 1 180 . 1 1 28 28 LYS HZ1 H 1 7.43 0.02 . 2 . . . . . . . . 5607 1 181 . 1 1 28 28 LYS HZ2 H 1 7.43 0.02 . 2 . . . . . . . . 5607 1 182 . 1 1 28 28 LYS HZ3 H 1 7.43 0.02 . 2 . . . . . . . . 5607 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_set_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constants_set_1 _Coupling_constant_list.Entry_ID 5607 _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 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 . 5607 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 3 3 ALA H . . . . 1 1 3 3 ALA HA . . . 5.80 . . 0.5 . . . . . . . . . . . 5607 1 2 3JHNHA . 1 1 4 4 ARG H . . . . 1 1 4 4 ARG HA . . . 6.90 . . 0.5 . . . . . . . . . . . 5607 1 3 3JHNHA . 1 1 5 5 VAL H . . . . 1 1 5 5 VAL HA . . . 7.04 . . 0.5 . . . . . . . . . . . 5607 1 4 3JHNHA . 1 1 6 6 GLY H . . . . 1 1 6 6 GLY HA . . . 5.74 . . 0.5 . . . . . . . . . . . 5607 1 5 3JHNHA . 1 1 7 7 LEU H . . . . 1 1 7 7 LEU HA . . . 7.16 . . 0.5 . . . . . . . . . . . 5607 1 6 3JHNHA . 1 1 9 9 ILE H . . . . 1 1 9 9 ILE HA . . . 5.42 . . 0.5 . . . . . . . . . . . 5607 1 7 3JHNHA . 1 1 10 10 THR H . . . . 1 1 10 10 THR HA . . . 5.49 . . 0.5 . . . . . . . . . . . 5607 1 8 3JHNHA . 1 1 11 11 THR H . . . . 1 1 11 11 THR HA . . . 5.51 . . 0.5 . . . . . . . . . . . 5607 1 9 3JHNHA . 1 1 12 12 VAL H . . . . 1 1 12 12 VAL HA . . . 5.93 . . 0.5 . . . . . . . . . . . 5607 1 10 3JHNHA . 1 1 13 13 LEU H . . . . 1 1 13 13 LEU HA . . . 5.54 . . 0.5 . . . . . . . . . . . 5607 1 11 3JHNHA . 1 1 14 14 THR H . . . . 1 1 14 14 THR HA . . . 6.05 . . 0.5 . . . . . . . . . . . 5607 1 12 3JHNHA . 1 1 17 17 THR H . . . . 1 1 17 17 THR HA . . . 7.54 . . 0.5 . . . . . . . . . . . 5607 1 13 3JHNHA . 1 1 18 18 GLN H . . . . 1 1 18 18 GLN HA . . . 5.68 . . 0.5 . . . . . . . . . . . 5607 1 14 3JHNHA . 1 1 19 19 SER H . . . . 1 1 19 19 SER HA . . . 4.79 . . 0.5 . . . . . . . . . . . 5607 1 15 3JHNHA . 1 1 20 20 SER H . . . . 1 1 20 20 SER HA . . . 6.33 . . 0.5 . . . . . . . . . . . 5607 1 16 3JHNHA . 1 1 22 22 SER H . . . . 1 1 22 22 SER HA . . . 5.96 . . 0.5 . . . . . . . . . . . 5607 1 17 3JHNHA . 1 1 23 23 ARG H . . . . 1 1 23 23 ARG HA . . . 5.89 . . 0.5 . . . . . . . . . . . 5607 1 18 3JHNHA . 1 1 25 25 SER H . . . . 1 1 25 25 SER HA . . . 7.35 . . 0.5 . . . . . . . . . . . 5607 1 19 3JHNHA . 1 1 26 26 LEU H . . . . 1 1 26 26 LEU HA . . . 6.86 . . 0.5 . . . . . . . . . . . 5607 1 stop_ save_