data_30799 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30799 _Entry.Title ; Transmembrane structure of TNFR1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-09-22 _Entry.Accession_date 2020-09-22 _Entry.Last_release_date 2020-09-24 _Entry.Original_release_date 2020-09-24 _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 NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 L. Zhao L. . . . 30799 2 J. Chou J. . . . 30799 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID APOPTOSIS . 30799 'TRANSMEMBRANE HELIX' . 30799 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30799 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 54 30799 '15N chemical shifts' 26 30799 '1H chemical shifts' 26 30799 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2023-03-03 2020-09-22 update BMRB 'update entry citation' 30799 1 . . 2020-09-28 2020-09-22 original author 'original release' 30799 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7K7A 'BMRB Entry Tracking System' 30799 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30799 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33163490 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; The Diversity and Similarity of Transmembrane Trimerization of TNF Receptors ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Front. Cell Dev. Biol.' _Citation.Journal_name_full 'Frontiers in cell and developmental biology' _Citation.Journal_volume 8 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 2296-634X _Citation.Journal_CSD 0353 _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 569684 _Citation.Page_last 569684 _Citation.Year 2020 _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 L. Zhao L. . . . 30799 1 2 Q. Fu Q. . . . 30799 1 3 L. Pan L. . . . 30799 1 4 A. Piai A. . . . 30799 1 5 J. Chou J. . . . 30799 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30799 _Assembly.ID 1 _Assembly.Name 'Tumor necrosis factor receptor superfamily member 1A' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 30799 1 2 unit_2 1 $entity_1 B B yes . . . . . . 30799 1 3 unit_3 1 $entity_1 C C yes . . . . . . 30799 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30799 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B,C _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GTTVLLPLVIFFGLALLSLL FIGLAYRYQR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 30 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation 'C223A, M233A' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3371.109 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID TNF-R1 common 30799 1 TNFR-I common 30799 1 'Tumor necrosis factor receptor 1' common 30799 1 'Tumor necrosis factor receptor type I' common 30799 1 p55 common 30799 1 p60 common 30799 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 1 209 GLY . 30799 1 2 210 THR . 30799 1 3 211 THR . 30799 1 4 212 VAL . 30799 1 5 213 LEU . 30799 1 6 214 LEU . 30799 1 7 215 PRO . 30799 1 8 216 LEU . 30799 1 9 217 VAL . 30799 1 10 218 ILE . 30799 1 11 219 PHE . 30799 1 12 220 PHE . 30799 1 13 221 GLY . 30799 1 14 222 LEU . 30799 1 15 223 ALA . 30799 1 16 224 LEU . 30799 1 17 225 LEU . 30799 1 18 226 SER . 30799 1 19 227 LEU . 30799 1 20 228 LEU . 30799 1 21 229 PHE . 30799 1 22 230 ILE . 30799 1 23 231 GLY . 30799 1 24 232 LEU . 30799 1 25 233 ALA . 30799 1 26 234 TYR . 30799 1 27 235 ARG . 30799 1 28 236 TYR . 30799 1 29 237 GLN . 30799 1 30 238 ARG . 30799 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 . GLY 1 1 30799 1 . THR 2 2 30799 1 . THR 3 3 30799 1 . VAL 4 4 30799 1 . LEU 5 5 30799 1 . LEU 6 6 30799 1 . PRO 7 7 30799 1 . LEU 8 8 30799 1 . VAL 9 9 30799 1 . ILE 10 10 30799 1 . PHE 11 11 30799 1 . PHE 12 12 30799 1 . GLY 13 13 30799 1 . LEU 14 14 30799 1 . ALA 15 15 30799 1 . LEU 16 16 30799 1 . LEU 17 17 30799 1 . SER 18 18 30799 1 . LEU 19 19 30799 1 . LEU 20 20 30799 1 . PHE 21 21 30799 1 . ILE 22 22 30799 1 . GLY 23 23 30799 1 . LEU 24 24 30799 1 . ALA 25 25 30799 1 . TYR 26 26 30799 1 . ARG 27 27 30799 1 . TYR 28 28 30799 1 . GLN 29 29 30799 1 . ARG 30 30 30799 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 30799 _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 . . . . . . . . . . . 'TNFRSF1A, TNFAR, TNFR1' . 30799 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 30799 _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' . . 562 Escherichia coli . . . . . . . . . . 30799 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30799 _Sample.ID 1 _Sample.Name . _Sample.Type bicelle _Sample.Sub_type . _Sample.Details '0.7 mM [U-100% 13C; U-100% 15N; U-80% 2H] Protein, 20 mM sodium phosphate, 50 mM DMPC, 100 mM DHPC, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Protein '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $entity_1 . . 0.7 . . mM . . . . 30799 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 30799 1 3 DMPC 'natural abundance' . . . . . . 50 . . mM . . . . 30799 1 4 DHPC 'natural abundance' . . . . . . 100 . . mM . . . . 30799 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30799 _Sample.ID 2 _Sample.Name . _Sample.Type bicelle _Sample.Sub_type . _Sample.Details '0.7 mM [U-100% 13C; U-100% 15N] Protein, 20 mM sodium phosphate, 50 mM DMPC, 100 mM DHPC, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Protein '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 0.7 . . mM . . . . 30799 2 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 30799 2 3 DMPC 'natural abundance' . . . . . . 50 . . mM . . . . 30799 2 4 DHPC 'natural abundance' . . . . . . 100 . . mM . . . . 30799 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 30799 _Sample.ID 3 _Sample.Name . _Sample.Type bicelle _Sample.Sub_type . _Sample.Details ; 0.4 mM [U-100% 13C] Protein A, 20 mM sodium phosphate, 50 mM DMPC, 100 mM DHPC, 0.4 mM [U-100% 2H; U-100% 15N] Protein B, 90% H2O/10% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 30799 3 2 DMPC 'natural abundance' . . . . . . 50 . . mM . . . . 30799 3 3 DHPC 'natural abundance' . . . . . . 100 . . mM . . . . 30799 3 4 'Protein A' '[U-100% 13C]' . . 1 $entity_1 . . 0.4 . . mM . . . . 30799 3 5 'Protein B' '[U-100% 2H; U-100% 15N]' . . 1 $entity_1 . . 0.4 . . mM . . . . 30799 3 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 30799 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 50 . mM 30799 1 pH 6.8 . pH 30799 1 pressure 1 . atm 30799 1 temperature 303 . K 30799 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30799 _Software.ID 1 _Software.Type . _Software.Name XEASY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bartels . . 30799 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30799 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30799 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30799 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 30799 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30799 _Software.ID 3 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30799 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30799 3 'structure calculation' . 30799 3 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 30799 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30799 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 30799 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30799 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 AVANCE . 600 . . . 30799 1 2 NMR_spectrometer_2 Bruker AVANCE . 750 . . . 30799 1 3 NMR_spectrometer_3 Bruker AVANCE . 800 . . . 30799 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 30799 _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 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30799 1 2 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30799 1 3 '3D HNCACO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30799 1 4 '3D 1H-15N NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30799 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 30799 1 6 '3D 1H-13C NOESY FOR METHYLS' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30799 1 7 '2D 1H-13C HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30799 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 30799 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 TMS nitrogen . . . . ppm 0 external indirect . . . . . . 30799 1 H 1 TMS protons . . . . ppm 0 external direct 1.0 . . . . . 30799 1 N 15 TMS 'carbonyl carbon' . . . . ppm 0 external indirect . . . . . . 30799 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 30799 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 '3D HNCO' . . . 30799 1 2 '3D HNCA' . . . 30799 1 3 '3D HNCACO' . . . 30799 1 4 '3D 1H-15N NOESY' . . . 30799 1 5 '3D 1H-15N NOESY' . . . 30799 1 6 '3D 1H-13C NOESY FOR METHYLS' . . . 30799 1 7 '2D 1H-13C HSQC' . . . 30799 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 3 3 THR C C 13 177.19 0.030 . 1 . . . . A 211 THR C . 30799 1 2 . 1 . 1 3 3 THR CA C 13 61.38 0.050 . 1 . . . . A 211 THR CA . 30799 1 3 . 1 . 1 4 4 VAL H H 1 8.11 0.002 . 1 . . . . A 212 VAL H . 30799 1 4 . 1 . 1 4 4 VAL C C 13 177.70 0.030 . 1 . . . . A 212 VAL C . 30799 1 5 . 1 . 1 4 4 VAL CA C 13 61.66 0.050 . 1 . . . . A 212 VAL CA . 30799 1 6 . 1 . 1 4 4 VAL N N 15 119.58 0.020 . 1 . . . . A 212 VAL N . 30799 1 7 . 1 . 1 5 5 LEU H H 1 7.90 0.002 . 1 . . . . A 213 LEU H . 30799 1 8 . 1 . 1 5 5 LEU C C 13 179.85 0.030 . 1 . . . . A 213 LEU C . 30799 1 9 . 1 . 1 5 5 LEU CA C 13 56.18 0.050 . 1 . . . . A 213 LEU CA . 30799 1 10 . 1 . 1 5 5 LEU N N 15 120.40 0.020 . 1 . . . . A 213 LEU N . 30799 1 11 . 1 . 1 6 6 LEU H H 1 8.27 0.002 . 1 . . . . A 214 LEU H . 30799 1 12 . 1 . 1 6 6 LEU CA C 13 58.45 0.050 . 1 . . . . A 214 LEU CA . 30799 1 13 . 1 . 1 6 6 LEU N N 15 118.39 0.020 . 1 . . . . A 214 LEU N . 30799 1 14 . 1 . 1 7 7 PRO C C 13 179.60 0.030 . 1 . . . . A 215 PRO C . 30799 1 15 . 1 . 1 7 7 PRO CA C 13 65.08 0.050 . 1 . . . . A 215 PRO CA . 30799 1 16 . 1 . 1 8 8 LEU H H 1 7.36 0.002 . 1 . . . . A 216 LEU H . 30799 1 17 . 1 . 1 8 8 LEU C C 13 180.34 0.030 . 1 . . . . A 216 LEU C . 30799 1 18 . 1 . 1 8 8 LEU CA C 13 57.21 0.050 . 1 . . . . A 216 LEU CA . 30799 1 19 . 1 . 1 8 8 LEU N N 15 115.82 0.020 . 1 . . . . A 216 LEU N . 30799 1 20 . 1 . 1 9 9 VAL H H 1 8.28 0.002 . 1 . . . . A 217 VAL H . 30799 1 21 . 1 . 1 9 9 VAL C C 13 179.89 0.030 . 1 . . . . A 217 VAL C . 30799 1 22 . 1 . 1 9 9 VAL CA C 13 65.70 0.050 . 1 . . . . A 217 VAL CA . 30799 1 23 . 1 . 1 9 9 VAL N N 15 119.30 0.020 . 1 . . . . A 217 VAL N . 30799 1 24 . 1 . 1 10 10 ILE H H 1 8.09 0.002 . 1 . . . . A 218 ILE H . 30799 1 25 . 1 . 1 10 10 ILE C C 13 179.31 0.030 . 1 . . . . A 218 ILE C . 30799 1 26 . 1 . 1 10 10 ILE CA C 13 64.16 0.050 . 1 . . . . A 218 ILE CA . 30799 1 27 . 1 . 1 10 10 ILE N N 15 119.49 0.020 . 1 . . . . A 218 ILE N . 30799 1 28 . 1 . 1 11 11 PHE H H 1 8.47 0.002 . 1 . . . . A 219 PHE H . 30799 1 29 . 1 . 1 11 11 PHE C C 13 178.78 0.030 . 1 . . . . A 219 PHE C . 30799 1 30 . 1 . 1 11 11 PHE CA C 13 60.75 0.050 . 1 . . . . A 219 PHE CA . 30799 1 31 . 1 . 1 11 11 PHE N N 15 119.39 0.020 . 1 . . . . A 219 PHE N . 30799 1 32 . 1 . 1 12 12 PHE H H 1 8.68 0.002 . 1 . . . . A 220 PHE H . 30799 1 33 . 1 . 1 12 12 PHE C C 13 179.72 0.030 . 1 . . . . A 220 PHE C . 30799 1 34 . 1 . 1 12 12 PHE CA C 13 60.32 0.050 . 1 . . . . A 220 PHE CA . 30799 1 35 . 1 . 1 12 12 PHE N N 15 118.02 0.020 . 1 . . . . A 220 PHE N . 30799 1 36 . 1 . 1 13 13 GLY H H 1 8.70 0.002 . 1 . . . . A 221 GLY H . 30799 1 37 . 1 . 1 13 13 GLY C C 13 176.68 0.030 . 1 . . . . A 221 GLY C . 30799 1 38 . 1 . 1 13 13 GLY CA C 13 46.35 0.050 . 1 . . . . A 221 GLY CA . 30799 1 39 . 1 . 1 13 13 GLY N N 15 107.47 0.020 . 1 . . . . A 221 GLY N . 30799 1 40 . 1 . 1 14 14 LEU H H 1 8.45 0.002 . 1 . . . . A 222 LEU H . 30799 1 41 . 1 . 1 14 14 LEU C C 13 181.68 0.030 . 1 . . . . A 222 LEU C . 30799 1 42 . 1 . 1 14 14 LEU CA C 13 56.49 0.050 . 1 . . . . A 222 LEU CA . 30799 1 43 . 1 . 1 14 14 LEU N N 15 121.23 0.020 . 1 . . . . A 222 LEU N . 30799 1 44 . 1 . 1 15 15 ALA H H 1 8.41 0.002 . 1 . . . . A 223 ALA H . 30799 1 45 . 1 . 1 15 15 ALA C C 13 180.83 0.030 . 1 . . . . A 223 ALA C . 30799 1 46 . 1 . 1 15 15 ALA CA C 13 54.19 0.050 . 1 . . . . A 223 ALA CA . 30799 1 47 . 1 . 1 15 15 ALA N N 15 124.44 0.020 . 1 . . . . A 223 ALA N . 30799 1 48 . 1 . 1 16 16 LEU H H 1 8.16 0.002 . 1 . . . . A 224 LEU H . 30799 1 49 . 1 . 1 16 16 LEU C C 13 180.44 0.030 . 1 . . . . A 224 LEU C . 30799 1 50 . 1 . 1 16 16 LEU CA C 13 56.88 0.050 . 1 . . . . A 224 LEU CA . 30799 1 51 . 1 . 1 16 16 LEU N N 15 118.20 0.020 . 1 . . . . A 224 LEU N . 30799 1 52 . 1 . 1 17 17 LEU H H 1 8.14 0.002 . 1 . . . . A 225 LEU H . 30799 1 53 . 1 . 1 17 17 LEU C C 13 180.37 0.030 . 1 . . . . A 225 LEU C . 30799 1 54 . 1 . 1 17 17 LEU CA C 13 56.81 0.050 . 1 . . . . A 225 LEU CA . 30799 1 55 . 1 . 1 17 17 LEU N N 15 118.20 0.020 . 1 . . . . A 225 LEU N . 30799 1 56 . 1 . 1 18 18 SER H H 1 8.04 0.002 . 1 . . . . A 226 SER H . 30799 1 57 . 1 . 1 18 18 SER C C 13 177.49 0.030 . 1 . . . . A 226 SER C . 30799 1 58 . 1 . 1 18 18 SER CA C 13 62.47 0.050 . 1 . . . . A 226 SER CA . 30799 1 59 . 1 . 1 18 18 SER N N 15 115.36 0.020 . 1 . . . . A 226 SER N . 30799 1 60 . 1 . 1 19 19 LEU H H 1 7.80 0.002 . 1 . . . . A 227 LEU H . 30799 1 61 . 1 . 1 19 19 LEU C C 13 180.37 0.030 . 1 . . . . A 227 LEU C . 30799 1 62 . 1 . 1 19 19 LEU CA C 13 56.73 0.050 . 1 . . . . A 227 LEU CA . 30799 1 63 . 1 . 1 19 19 LEU N N 15 121.87 0.020 . 1 . . . . A 227 LEU N . 30799 1 64 . 1 . 1 20 20 LEU H H 1 8.00 0.002 . 1 . . . . A 228 LEU H . 30799 1 65 . 1 . 1 20 20 LEU C C 13 180.05 0.030 . 1 . . . . A 228 LEU C . 30799 1 66 . 1 . 1 20 20 LEU CA C 13 56.95 0.050 . 1 . . . . A 228 LEU CA . 30799 1 67 . 1 . 1 20 20 LEU N N 15 119.21 0.020 . 1 . . . . A 228 LEU N . 30799 1 68 . 1 . 1 21 21 PHE H H 1 8.25 0.002 . 1 . . . . A 229 PHE H . 30799 1 69 . 1 . 1 21 21 PHE C C 13 179.32 0.030 . 1 . . . . A 229 PHE C . 30799 1 70 . 1 . 1 21 21 PHE CA C 13 60.42 0.050 . 1 . . . . A 229 PHE CA . 30799 1 71 . 1 . 1 21 21 PHE N N 15 117.84 0.020 . 1 . . . . A 229 PHE N . 30799 1 72 . 1 . 1 22 22 ILE H H 1 8.36 0.002 . 1 . . . . A 230 ILE H . 30799 1 73 . 1 . 1 22 22 ILE C C 13 179.70 0.030 . 1 . . . . A 230 ILE C . 30799 1 74 . 1 . 1 22 22 ILE CA C 13 64.04 0.050 . 1 . . . . A 230 ILE CA . 30799 1 75 . 1 . 1 22 22 ILE N N 15 119.30 0.020 . 1 . . . . A 230 ILE N . 30799 1 76 . 1 . 1 23 23 GLY H H 1 8.49 0.002 . 1 . . . . A 231 GLY H . 30799 1 77 . 1 . 1 23 23 GLY C C 13 177.35 0.030 . 1 . . . . A 231 GLY C . 30799 1 78 . 1 . 1 23 23 GLY CA C 13 46.45 0.050 . 1 . . . . A 231 GLY CA . 30799 1 79 . 1 . 1 23 23 GLY N N 15 107.20 0.020 . 1 . . . . A 231 GLY N . 30799 1 80 . 1 . 1 24 24 LEU H H 1 8.34 0.002 . 1 . . . . A 232 LEU H . 30799 1 81 . 1 . 1 24 24 LEU C C 13 180.45 0.030 . 1 . . . . A 232 LEU C . 30799 1 82 . 1 . 1 24 24 LEU CA C 13 56.51 0.050 . 1 . . . . A 232 LEU CA . 30799 1 83 . 1 . 1 24 24 LEU N N 15 121.41 0.020 . 1 . . . . A 232 LEU N . 30799 1 84 . 1 . 1 25 25 ALA H H 1 8.26 0.002 . 1 . . . . A 233 ALA H . 30799 1 85 . 1 . 1 25 25 ALA C C 13 181.22 0.030 . 1 . . . . A 233 ALA C . 30799 1 86 . 1 . 1 25 25 ALA CA C 13 53.86 0.050 . 1 . . . . A 233 ALA CA . 30799 1 87 . 1 . 1 25 25 ALA N N 15 121.60 0.020 . 1 . . . . A 233 ALA N . 30799 1 88 . 1 . 1 26 26 TYR H H 1 8.18 0.002 . 1 . . . . A 234 TYR H . 30799 1 89 . 1 . 1 26 26 TYR C C 13 179.41 0.030 . 1 . . . . A 234 TYR C . 30799 1 90 . 1 . 1 26 26 TYR CA C 13 59.69 0.050 . 1 . . . . A 234 TYR CA . 30799 1 91 . 1 . 1 26 26 TYR N N 15 117.10 0.020 . 1 . . . . A 234 TYR N . 30799 1 92 . 1 . 1 27 27 ARG H H 1 7.80 0.002 . 1 . . . . A 235 ARG H . 30799 1 93 . 1 . 1 27 27 ARG C C 13 179.15 0.030 . 1 . . . . A 235 ARG C . 30799 1 94 . 1 . 1 27 27 ARG CA C 13 56.07 0.050 . 1 . . . . A 235 ARG CA . 30799 1 95 . 1 . 1 27 27 ARG N N 15 118.11 0.020 . 1 . . . . A 235 ARG N . 30799 1 96 . 1 . 1 28 28 TYR H H 1 7.83 0.002 . 1 . . . . A 236 TYR H . 30799 1 97 . 1 . 1 28 28 TYR C C 13 177.39 0.030 . 1 . . . . A 236 TYR C . 30799 1 98 . 1 . 1 28 28 TYR CA C 13 58.11 0.050 . 1 . . . . A 236 TYR CA . 30799 1 99 . 1 . 1 28 28 TYR N N 15 118.11 0.020 . 1 . . . . A 236 TYR N . 30799 1 100 . 1 . 1 29 29 GLN H H 1 7.53 0.002 . 1 . . . . A 237 GLN H . 30799 1 101 . 1 . 1 29 29 GLN C C 13 176.65 0.030 . 1 . . . . A 237 GLN C . 30799 1 102 . 1 . 1 29 29 GLN CA C 13 54.73 0.050 . 1 . . . . A 237 GLN CA . 30799 1 103 . 1 . 1 29 29 GLN N N 15 120.31 0.020 . 1 . . . . A 237 GLN N . 30799 1 104 . 1 . 1 30 30 ARG H H 1 7.64 0.002 . 1 . . . . A 238 ARG H . 30799 1 105 . 1 . 1 30 30 ARG CA C 13 56.28 0.050 . 1 . . . . A 238 ARG CA . 30799 1 106 . 1 . 1 30 30 ARG N N 15 127.56 0.020 . 1 . . . . A 238 ARG N . 30799 1 stop_ save_