data_53823 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53823 _Entry.Title ; Toll-like Receptor 4 Transmembrane-juxtamembrane fragment in DPC ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2026-05-28 _Entry.Accession_date 2026-05-28 _Entry.Last_release_date 2026-05-28 _Entry.Original_release_date 2026-05-28 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Toll-like Receptor-4 Transmembrane-juxtamembrane domain 628-672 in DPC' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Gerard Kroon . J. . . 53823 2 Minghao Zhang . . . . 53823 3 Marco Mravic . . . . 53823 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53823 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 57 53823 '15N chemical shifts' 30 53823 '1H chemical shifts' 30 53823 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 . . 2026-06-03 . original BMRB . 53823 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53823 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI 10.1101/2025.05.31.657109 _Citation.Full_citation . _Citation.Title ; Programmed inhibition of an innate immune receptor via de novo designed transmembrane proteins ; _Citation.Status submitted _Citation.Type journal _Citation.Journal_abbrev 'Not known' _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 . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Colleen Maillie . A. . . 53823 1 2 Minghao Zhang . . . . 53823 1 3 Nadia Goset . . . . 53823 1 4 George Goldenfeld . . . . 53823 1 5 Gerard Kroon . J. . . 53823 1 6 Andrew Ward . B. . . 53823 1 7 Marco Mravic . . . . 53823 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53823 _Assembly.ID 1 _Assembly.Name 'TLR4 TMJM fragment' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 TLR4-TMJM 1 $entity_1 . . yes native no no . . . 53823 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 BMRB 34109 . . 'solution NMR' . . . 53823 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53823 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MHHHHHHGSDSERERPGLVP RGSADHDAPQMNKTIIGVSV LSVLVVSVVAVLVYKFYFHL MLLAGCIKYGRGENHEWRE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues 628-672 of TLR4, the TM-JM region, flanked by polar fragments for handling.' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 79 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _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 . 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 yes UNP O00206 . TLR4 . . . . . . . . . . . . . . 53823 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 1 599 MET . 53823 1 2 600 HIS . 53823 1 3 601 HIS . 53823 1 4 602 HIS . 53823 1 5 603 HIS . 53823 1 6 604 HIS . 53823 1 7 605 HIS . 53823 1 8 606 GLY . 53823 1 9 607 SER . 53823 1 10 608 ASP . 53823 1 11 609 SER . 53823 1 12 610 GLU . 53823 1 13 611 ARG . 53823 1 14 612 GLU . 53823 1 15 613 ARG . 53823 1 16 614 PRO . 53823 1 17 615 GLY . 53823 1 18 616 LEU . 53823 1 19 617 VAL . 53823 1 20 618 PRO . 53823 1 21 619 ARG . 53823 1 22 620 GLY . 53823 1 23 621 SER . 53823 1 24 622 ALA . 53823 1 25 623 ASP . 53823 1 26 624 HIS . 53823 1 27 625 ASP . 53823 1 28 626 ALA . 53823 1 29 627 PRO . 53823 1 30 628 GLN . 53823 1 31 629 MET . 53823 1 32 630 ASN . 53823 1 33 631 LYS . 53823 1 34 632 THR . 53823 1 35 633 ILE . 53823 1 36 634 ILE . 53823 1 37 635 GLY . 53823 1 38 636 VAL . 53823 1 39 637 SER . 53823 1 40 638 VAL . 53823 1 41 639 LEU . 53823 1 42 640 SER . 53823 1 43 641 VAL . 53823 1 44 642 LEU . 53823 1 45 643 VAL . 53823 1 46 644 VAL . 53823 1 47 645 SER . 53823 1 48 646 VAL . 53823 1 49 647 VAL . 53823 1 50 648 ALA . 53823 1 51 649 VAL . 53823 1 52 650 LEU . 53823 1 53 651 VAL . 53823 1 54 652 TYR . 53823 1 55 653 LYS . 53823 1 56 654 PHE . 53823 1 57 655 TYR . 53823 1 58 656 PHE . 53823 1 59 657 HIS . 53823 1 60 658 LEU . 53823 1 61 659 MET . 53823 1 62 660 LEU . 53823 1 63 661 LEU . 53823 1 64 662 ALA . 53823 1 65 663 GLY . 53823 1 66 664 CYS . 53823 1 67 665 ILE . 53823 1 68 666 LYS . 53823 1 69 667 TYR . 53823 1 70 668 GLY . 53823 1 71 669 ARG . 53823 1 72 670 GLY . 53823 1 73 671 GLU . 53823 1 74 672 ASN . 53823 1 75 673 HIS . 53823 1 76 674 GLU . 53823 1 77 675 TRP . 53823 1 78 676 ARG . 53823 1 79 677 GLU . 53823 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 . MET 1 1 53823 1 . HIS 2 2 53823 1 . HIS 3 3 53823 1 . HIS 4 4 53823 1 . HIS 5 5 53823 1 . HIS 6 6 53823 1 . HIS 7 7 53823 1 . GLY 8 8 53823 1 . SER 9 9 53823 1 . ASP 10 10 53823 1 . SER 11 11 53823 1 . GLU 12 12 53823 1 . ARG 13 13 53823 1 . GLU 14 14 53823 1 . ARG 15 15 53823 1 . PRO 16 16 53823 1 . GLY 17 17 53823 1 . LEU 18 18 53823 1 . VAL 19 19 53823 1 . PRO 20 20 53823 1 . ARG 21 21 53823 1 . GLY 22 22 53823 1 . SER 23 23 53823 1 . ALA 24 24 53823 1 . ASP 25 25 53823 1 . HIS 26 26 53823 1 . ASP 27 27 53823 1 . ALA 28 28 53823 1 . PRO 29 29 53823 1 . GLN 30 30 53823 1 . MET 31 31 53823 1 . ASN 32 32 53823 1 . LYS 33 33 53823 1 . THR 34 34 53823 1 . ILE 35 35 53823 1 . ILE 36 36 53823 1 . GLY 37 37 53823 1 . VAL 38 38 53823 1 . SER 39 39 53823 1 . VAL 40 40 53823 1 . LEU 41 41 53823 1 . SER 42 42 53823 1 . VAL 43 43 53823 1 . LEU 44 44 53823 1 . VAL 45 45 53823 1 . VAL 46 46 53823 1 . SER 47 47 53823 1 . VAL 48 48 53823 1 . VAL 49 49 53823 1 . ALA 50 50 53823 1 . VAL 51 51 53823 1 . LEU 52 52 53823 1 . VAL 53 53 53823 1 . TYR 54 54 53823 1 . LYS 55 55 53823 1 . PHE 56 56 53823 1 . TYR 57 57 53823 1 . PHE 58 58 53823 1 . HIS 59 59 53823 1 . LEU 60 60 53823 1 . MET 61 61 53823 1 . LEU 62 62 53823 1 . LEU 63 63 53823 1 . ALA 64 64 53823 1 . GLY 65 65 53823 1 . CYS 66 66 53823 1 . ILE 67 67 53823 1 . LYS 68 68 53823 1 . TYR 69 69 53823 1 . GLY 70 70 53823 1 . ARG 71 71 53823 1 . GLY 72 72 53823 1 . GLU 73 73 53823 1 . ASN 74 74 53823 1 . HIS 75 75 53823 1 . GLU 76 76 53823 1 . TRP 77 77 53823 1 . ARG 78 78 53823 1 . GLU 79 79 53823 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 53823 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 53823 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 53823 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli K12 BL21(DE3) . plasmid . . pET28 . . . 53823 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53823 _Sample.ID 1 _Sample.Name 'TLR4-TMJM, DPC' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'TLR4 TMJM fragment' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 0.2 . . mM . . . . 53823 1 2 DPC '[U-99% 2H]' . . . . . . 30 . . mM . . . . 53823 1 3 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 53823 1 4 EDTA 'natural abundance' . . . . . . 0.5 . . mM . . . . 53823 1 5 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 53823 1 6 'sodium c' 'natural abundance' . . . . . . 50 . . mM . . . . 53823 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 53823 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'U-13C, U15-N, 2H-DPC' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.05 . M 53823 1 pH 6 . pH 53823 1 pressure 1 . atm 53823 1 temperature 313 . K 53823 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53823 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 53823 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53823 _Software.ID 2 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53823 2 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 53823 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance-III 800' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 53823 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N TROSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53823 1 2 '3D HNCA' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53823 1 3 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53823 1 4 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . HNCB 53823 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 53823 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name Assignment _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 external indirect 0.251449530 . . . . . 53823 1 H 1 DSS 'methyl protons' . . . . ppm 0 external indirect 1 . . . . . 53823 1 N 15 'liquid anhydrous ammonia' nitrogen . . . . ppm 0 external indirect 0.101329118 . . . . . 53823 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 53823 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name backbone_assignments _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N TROSY' . . . 53823 1 2 '3D HNCA' . . . 53823 1 3 '3D HN(CO)CA' . . . 53823 1 4 '3D HNCACB' . . . 53823 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 53823 1 2 $software_2 . . 53823 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 9 9 SER CA C 13 58.4509 0.0000 . 1 . . . . . 607 SER CA . 53823 1 2 . 1 . 1 9 9 SER CB C 13 64.1986 0.0000 . 1 . . . . . 607 SER CB . 53823 1 3 . 1 . 1 10 10 ASP H H 1 8.4122 0.0000 . 1 . . . . . 608 ASP H . 53823 1 4 . 1 . 1 10 10 ASP CA C 13 54.9741 0.0000 . 1 . . . . . 608 ASP CA . 53823 1 5 . 1 . 1 10 10 ASP CB C 13 41.0112 0.0000 . 1 . . . . . 608 ASP CB . 53823 1 6 . 1 . 1 10 10 ASP N N 15 122.9202 0.0000 . 1 . . . . . 608 ASP N . 53823 1 7 . 1 . 1 11 11 SER H H 1 8.0892 0.0000 . 1 . . . . . 609 SER H . 53823 1 8 . 1 . 1 11 11 SER CA C 13 59.0646 0.0000 . 1 . . . . . 609 SER CA . 53823 1 9 . 1 . 1 11 11 SER CB C 13 63.7578 0.0000 . 1 . . . . . 609 SER CB . 53823 1 10 . 1 . 1 11 11 SER N N 15 115.7028 0.0000 . 1 . . . . . 609 SER N . 53823 1 11 . 1 . 1 12 12 GLU H H 1 8.1781 0.0000 . 1 . . . . . 610 GLU H . 53823 1 12 . 1 . 1 12 12 GLU CA C 13 57.0150 0.0000 . 1 . . . . . 610 GLU CA . 53823 1 13 . 1 . 1 12 12 GLU CB C 13 29.9609 0.0000 . 1 . . . . . 610 GLU CB . 53823 1 14 . 1 . 1 12 12 GLU N N 15 122.5979 0.0000 . 1 . . . . . 610 GLU N . 53823 1 15 . 1 . 1 13 13 ARG H H 1 7.9590 0.0000 . 1 . . . . . 611 ARG H . 53823 1 16 . 1 . 1 13 13 ARG CA C 13 56.3858 0.0000 . 1 . . . . . 611 ARG CA . 53823 1 17 . 1 . 1 13 13 ARG CB C 13 30.8256 0.0000 . 1 . . . . . 611 ARG CB . 53823 1 18 . 1 . 1 13 13 ARG N N 15 120.8028 0.0000 . 1 . . . . . 611 ARG N . 53823 1 19 . 1 . 1 14 14 GLU H H 1 8.1213 0.0000 . 1 . . . . . 612 GLU H . 53823 1 20 . 1 . 1 14 14 GLU CA C 13 56.5249 0.0000 . 1 . . . . . 612 GLU CA . 53823 1 21 . 1 . 1 14 14 GLU CB C 13 30.2357 0.0000 . 1 . . . . . 612 GLU CB . 53823 1 22 . 1 . 1 14 14 GLU N N 15 121.2321 0.0000 . 1 . . . . . 612 GLU N . 53823 1 23 . 1 . 1 15 15 ARG H H 1 8.1078 0.0000 . 1 . . . . . 613 ARG H . 53823 1 24 . 1 . 1 15 15 ARG CA C 13 53.9837 0.0000 . 1 . . . . . 613 ARG CA . 53823 1 25 . 1 . 1 15 15 ARG N N 15 123.0435 0.0000 . 1 . . . . . 613 ARG N . 53823 1 26 . 1 . 1 16 16 PRO CA C 13 63.4685 0.0000 . 1 . . . . . 614 PRO CA . 53823 1 27 . 1 . 1 16 16 PRO CB C 13 32.0324 0.0000 . 1 . . . . . 614 PRO CB . 53823 1 28 . 1 . 1 17 17 GLY H H 1 8.3182 0.0000 . 1 . . . . . 615 GLY H . 53823 1 29 . 1 . 1 17 17 GLY CA C 13 45.2198 0.0000 . 1 . . . . . 615 GLY CA . 53823 1 30 . 1 . 1 17 17 GLY N N 15 109.4708 0.0000 . 1 . . . . . 615 GLY N . 53823 1 31 . 1 . 1 18 18 LEU H H 1 7.9765 0.0000 . 1 . . . . . 616 LEU H . 53823 1 32 . 1 . 1 18 18 LEU CA C 13 55.3808 0.0000 . 1 . . . . . 616 LEU CA . 53823 1 33 . 1 . 1 18 18 LEU CB C 13 42.6632 0.0000 . 1 . . . . . 616 LEU CB . 53823 1 34 . 1 . 1 18 18 LEU N N 15 122.0645 0.0000 . 1 . . . . . 616 LEU N . 53823 1 35 . 1 . 1 19 19 VAL H H 1 7.9119 0.0000 . 1 . . . . . 617 VAL H . 53823 1 36 . 1 . 1 19 19 VAL CA C 13 59.7582 0.0000 . 1 . . . . . 617 VAL CA . 53823 1 37 . 1 . 1 19 19 VAL N N 15 121.9544 0.0000 . 1 . . . . . 617 VAL N . 53823 1 38 . 1 . 1 20 20 PRO CA C 13 63.1756 0.0000 . 1 . . . . . 618 PRO CA . 53823 1 39 . 1 . 1 20 20 PRO CB C 13 32.0253 0.0000 . 1 . . . . . 618 PRO CB . 53823 1 40 . 1 . 1 21 21 ARG H H 1 8.3227 0.0000 . 1 . . . . . 619 ARG H . 53823 1 41 . 1 . 1 21 21 ARG CA C 13 56.2996 0.0000 . 1 . . . . . 619 ARG CA . 53823 1 42 . 1 . 1 21 21 ARG CB C 13 30.9396 0.0000 . 1 . . . . . 619 ARG CB . 53823 1 43 . 1 . 1 21 21 ARG N N 15 122.0210 0.0000 . 1 . . . . . 619 ARG N . 53823 1 44 . 1 . 1 22 22 GLY H H 1 8.3735 0.0000 . 1 . . . . . 620 GLY H . 53823 1 45 . 1 . 1 22 22 GLY CA C 13 45.2036 0.0000 . 1 . . . . . 620 GLY CA . 53823 1 46 . 1 . 1 22 22 GLY N N 15 110.6370 0.0000 . 1 . . . . . 620 GLY N . 53823 1 47 . 1 . 1 23 23 SER H H 1 8.1173 0.0000 . 1 . . . . . 621 SER H . 53823 1 48 . 1 . 1 23 23 SER CA C 13 58.5693 0.0000 . 1 . . . . . 621 SER CA . 53823 1 49 . 1 . 1 23 23 SER CB C 13 64.0790 0.0000 . 1 . . . . . 621 SER CB . 53823 1 50 . 1 . 1 23 23 SER N N 15 116.0646 0.0000 . 1 . . . . . 621 SER N . 53823 1 51 . 1 . 1 24 24 ALA H H 1 8.2877 0.0000 . 1 . . . . . 622 ALA H . 53823 1 52 . 1 . 1 24 24 ALA CA C 13 52.5998 0.0000 . 1 . . . . . 622 ALA CA . 53823 1 53 . 1 . 1 24 24 ALA CB C 13 19.2530 0.0000 . 1 . . . . . 622 ALA CB . 53823 1 54 . 1 . 1 24 24 ALA N N 15 125.9550 0.0000 . 1 . . . . . 622 ALA N . 53823 1 55 . 1 . 1 25 25 ASP H H 1 8.0537 0.0000 . 1 . . . . . 623 ASP H . 53823 1 56 . 1 . 1 25 25 ASP CA C 13 54.5698 0.0000 . 1 . . . . . 623 ASP CA . 53823 1 57 . 1 . 1 25 25 ASP N N 15 119.2830 0.0000 . 1 . . . . . 623 ASP N . 53823 1 58 . 1 . 1 26 26 HIS CA C 13 55.8253 0.0000 . 1 . . . . . 624 HIS CA . 53823 1 59 . 1 . 1 26 26 HIS CB C 13 31.9417 0.0000 . 1 . . . . . 624 HIS CB . 53823 1 60 . 1 . 1 27 27 ASP H H 1 8.2301 0.0000 . 1 . . . . . 625 ASP H . 53823 1 61 . 1 . 1 27 27 ASP CA C 13 54.3697 0.0000 . 1 . . . . . 625 ASP CA . 53823 1 62 . 1 . 1 27 27 ASP CB C 13 41.3473 0.0000 . 1 . . . . . 625 ASP CB . 53823 1 63 . 1 . 1 27 27 ASP N N 15 121.3862 0.0000 . 1 . . . . . 625 ASP N . 53823 1 64 . 1 . 1 28 28 ALA H H 1 8.0249 0.0000 . 1 . . . . . 626 ALA H . 53823 1 65 . 1 . 1 28 28 ALA CA C 13 50.7640 0.0000 . 1 . . . . . 626 ALA CA . 53823 1 66 . 1 . 1 28 28 ALA N N 15 125.2191 0.0000 . 1 . . . . . 626 ALA N . 53823 1 67 . 1 . 1 29 29 PRO CA C 13 63.2882 0.0000 . 1 . . . . . 627 PRO CA . 53823 1 68 . 1 . 1 29 29 PRO CB C 13 29.4281 0.0000 . 1 . . . . . 627 PRO CB . 53823 1 69 . 1 . 1 30 30 GLN H H 1 8.3900 0.0000 . 1 . . . . . 628 GLN H . 53823 1 70 . 1 . 1 30 30 GLN CA C 13 55.7822 0.0000 . 1 . . . . . 628 GLN CA . 53823 1 71 . 1 . 1 30 30 GLN CB C 13 29.8957 0.0000 . 1 . . . . . 628 GLN CB . 53823 1 72 . 1 . 1 30 30 GLN N N 15 120.4251 0.0000 . 1 . . . . . 628 GLN N . 53823 1 73 . 1 . 1 31 31 MET H H 1 8.3780 0.0000 . 1 . . . . . 629 MET H . 53823 1 74 . 1 . 1 31 31 MET CA C 13 55.6606 0.0000 . 1 . . . . . 629 MET CA . 53823 1 75 . 1 . 1 31 31 MET CB C 13 29.1674 0.0000 . 1 . . . . . 629 MET CB . 53823 1 76 . 1 . 1 31 31 MET N N 15 121.2123 0.0000 . 1 . . . . . 629 MET N . 53823 1 77 . 1 . 1 32 32 ASN H H 1 8.2805 0.0000 . 1 . . . . . 630 ASN H . 53823 1 78 . 1 . 1 32 32 ASN CA C 13 56.7138 0.0000 . 1 . . . . . 630 ASN CA . 53823 1 79 . 1 . 1 32 32 ASN N N 15 121.6005 0.0000 . 1 . . . . . 630 ASN N . 53823 1 80 . 1 . 1 36 36 ILE H H 1 7.9326 0.0000 . 1 . . . . . 634 ILE H . 53823 1 81 . 1 . 1 36 36 ILE CA C 13 65.0477 0.0000 . 1 . . . . . 634 ILE CA . 53823 1 82 . 1 . 1 36 36 ILE N N 15 121.6941 0.0000 . 1 . . . . . 634 ILE N . 53823 1 83 . 1 . 1 37 37 GLY H H 1 8.4181 0.0000 . 1 . . . . . 635 GLY H . 53823 1 84 . 1 . 1 37 37 GLY CA C 13 47.8796 0.0000 . 1 . . . . . 635 GLY CA . 53823 1 85 . 1 . 1 37 37 GLY N N 15 107.4480 0.0000 . 1 . . . . . 635 GLY N . 53823 1 86 . 1 . 1 69 69 TYR H H 1 7.9090 0.0000 . 1 . . . . . 667 TYR H . 53823 1 87 . 1 . 1 69 69 TYR CA C 13 58.2762 0.0000 . 1 . . . . . 667 TYR CA . 53823 1 88 . 1 . 1 69 69 TYR N N 15 119.4845 0.0000 . 1 . . . . . 667 TYR N . 53823 1 89 . 1 . 1 70 70 GLY H H 1 8.1206 0.0000 . 1 . . . . . 668 GLY H . 53823 1 90 . 1 . 1 70 70 GLY CA C 13 45.4246 0.0000 . 1 . . . . . 668 GLY CA . 53823 1 91 . 1 . 1 70 70 GLY N N 15 110.0867 0.0000 . 1 . . . . . 668 GLY N . 53823 1 92 . 1 . 1 71 71 ARG H H 1 8.1178 0.0000 . 1 . . . . . 669 ARG H . 53823 1 93 . 1 . 1 71 71 ARG CA C 13 56.3296 0.0000 . 1 . . . . . 669 ARG CA . 53823 1 94 . 1 . 1 71 71 ARG CB C 13 30.9396 0.0000 . 1 . . . . . 669 ARG CB . 53823 1 95 . 1 . 1 71 71 ARG N N 15 119.9644 0.0000 . 1 . . . . . 669 ARG N . 53823 1 96 . 1 . 1 72 72 GLY H H 1 8.3182 0.0000 . 1 . . . . . 670 GLY H . 53823 1 97 . 1 . 1 72 72 GLY CA C 13 45.2682 0.0000 . 1 . . . . . 670 GLY CA . 53823 1 98 . 1 . 1 72 72 GLY N N 15 109.4708 0.0000 . 1 . . . . . 670 GLY N . 53823 1 99 . 1 . 1 73 73 GLU H H 1 8.2093 0.0000 . 1 . . . . . 671 GLU H . 53823 1 100 . 1 . 1 73 73 GLU CA C 13 56.5914 0.0000 . 1 . . . . . 671 GLU CA . 53823 1 101 . 1 . 1 73 73 GLU CB C 13 30.3794 0.0000 . 1 . . . . . 671 GLU CB . 53823 1 102 . 1 . 1 73 73 GLU N N 15 120.5673 0.0000 . 1 . . . . . 671 GLU N . 53823 1 103 . 1 . 1 74 74 ASN H H 1 8.3143 0.0000 . 1 . . . . . 672 ASN H . 53823 1 104 . 1 . 1 74 74 ASN CA C 13 53.3013 0.0000 . 1 . . . . . 672 ASN CA . 53823 1 105 . 1 . 1 74 74 ASN N N 15 119.3146 0.0000 . 1 . . . . . 672 ASN N . 53823 1 106 . 1 . 1 76 76 GLU CB C 13 30.1552 0.0000 . 1 . . . . . 674 GLU CB . 53823 1 107 . 1 . 1 77 77 TRP H H 1 8.1431 0.0000 . 1 . . . . . 675 TRP H . 53823 1 108 . 1 . 1 77 77 TRP CA C 13 57.2308 0.0000 . 1 . . . . . 675 TRP CA . 53823 1 109 . 1 . 1 77 77 TRP CB C 13 29.5126 0.0000 . 1 . . . . . 675 TRP CB . 53823 1 110 . 1 . 1 77 77 TRP N N 15 122.5842 0.0000 . 1 . . . . . 675 TRP N . 53823 1 111 . 1 . 1 78 78 ARG H H 1 7.8519 0.0000 . 1 . . . . . 676 ARG H . 53823 1 112 . 1 . 1 78 78 ARG CA C 13 55.7838 0.0000 . 1 . . . . . 676 ARG CA . 53823 1 113 . 1 . 1 78 78 ARG CB C 13 31.3693 0.0000 . 1 . . . . . 676 ARG CB . 53823 1 114 . 1 . 1 78 78 ARG N N 15 123.1118 0.0000 . 1 . . . . . 676 ARG N . 53823 1 115 . 1 . 1 79 79 GLU H H 1 7.7652 0.0000 . 1 . . . . . 677 GLU H . 53823 1 116 . 1 . 1 79 79 GLU CA C 13 58.0403 0.0000 . 1 . . . . . 677 GLU CA . 53823 1 117 . 1 . 1 79 79 GLU N N 15 127.0795 0.0000 . 1 . . . . . 677 GLU N . 53823 1 stop_ save_