data_31101 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31101 _Entry.Title ; Solution NMR structure of designed peptide BH26 (RGVTVPHNGESKDYSV) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-08-24 _Entry.Accession_date 2023-08-24 _Entry.Last_release_date 2023-09-15 _Entry.Original_release_date 2023-09-15 _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 A. McShan A. C. . . 31101 2 M. Torres M. P. . . 31101 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DE NOVO PROTEIN' . 31101 'de novo design' . 31101 'machine learning' . 31101 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31101 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 30 31101 '15N chemical shifts' 15 31101 '1H chemical shifts' 57 31101 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 . . 2023-09-23 . original BMRB . 31101 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8TXS 'BMRB Entry Tracking System' 31101 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31101 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Solution NMR structure of designed peptide BH26 (RGVTVPHNGESKDYSV) ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 . _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 A. McShan A. C. . . 31101 1 2 M. Torres M. P. . . 31101 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31101 _Assembly.ID 1 _Assembly.Name 'BH26 peptide' _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 . _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 . . . . . . 31101 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31101 _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 _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; RGVTVPHNGESKDYSV ; _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 16 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1747.884 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . ARG . 31101 1 2 . GLY . 31101 1 3 . VAL . 31101 1 4 . THR . 31101 1 5 . VAL . 31101 1 6 . PRO . 31101 1 7 . HIS . 31101 1 8 . ASN . 31101 1 9 . GLY . 31101 1 10 . GLU . 31101 1 11 . SER . 31101 1 12 . LYS . 31101 1 13 . ASP . 31101 1 14 . TYR . 31101 1 15 . SER . 31101 1 16 . VAL . 31101 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 . ARG 1 1 31101 1 . GLY 2 2 31101 1 . VAL 3 3 31101 1 . THR 4 4 31101 1 . VAL 5 5 31101 1 . PRO 6 6 31101 1 . HIS 7 7 31101 1 . ASN 8 8 31101 1 . GLY 9 9 31101 1 . GLU 10 10 31101 1 . SER 11 11 31101 1 . LYS 12 12 31101 1 . ASP 13 13 31101 1 . TYR 14 14 31101 1 . SER 15 15 31101 1 . VAL 16 16 31101 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 31101 _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 . 32630 'no natural source' . 'synthetic construct' . . . . . synthetic construct . . . . . . . . . . . . . 31101 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 31101 _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 . 'chemical synthesis' . . . . . . . . . . . . . . . . 31101 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31101 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '3.8 mM BH26 peptide, 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 'BH26 peptide' 'natural abundance' . . 1 $entity_1 . . 3.8 . . mM . . . . 31101 1 2 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 31101 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 31101 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 31101 _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 31101 1 pH 5.0 . pH 31101 1 pressure 1 . atm 31101 1 temperature 277.15 . K 31101 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31101 _Software.ID 1 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 31101 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31101 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31101 _Software.ID 2 _Software.Type . _Software.Name CS-ROSETTA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Shen, Vernon, Baker and Bax' . . 31101 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31101 2 'structure calculation' . 31101 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 31101 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'Bruker AVIIIHD-800' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _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 31101 _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 III HD' . 800 . . . 31101 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 31101 _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-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31101 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31101 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31101 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31101 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 31101 _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 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 31101 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 31101 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 31101 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 31101 _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 '2D 1H-1H NOESY' . . . 31101 1 2 '2D 1H-1H TOCSY' . . . 31101 1 3 '2D 1H-13C HSQC' . . . 31101 1 4 '2D 1H-15N HSQC' . . . 31101 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 1 1 ARG H H 1 8.482 . . . . . . . A 1 ARG H1 . 31101 1 2 . 1 . 1 1 1 ARG HA H 1 4.236 . . . . . . . A 1 ARG HA . 31101 1 3 . 1 . 1 1 1 ARG HB2 H 1 1.819 . . . . . . . A 1 ARG HB2 . 31101 1 4 . 1 . 1 1 1 ARG HB3 H 1 1.819 . . . . . . . A 1 ARG HB3 . 31101 1 5 . 1 . 1 1 1 ARG CA C 13 56.559 . . . . . . . A 1 ARG CA . 31101 1 6 . 1 . 1 1 1 ARG CB C 13 30.622 . . . . . . . A 1 ARG CB . 31101 1 7 . 1 . 1 1 1 ARG N N 15 126.820 . . . . . . . A 1 ARG N . 31101 1 8 . 1 . 1 2 2 GLY H H 1 8.643 . . . . . . . A 2 GLY H . 31101 1 9 . 1 . 1 2 2 GLY HA2 H 1 3.928 . . . . . . . A 2 GLY HA2 . 31101 1 10 . 1 . 1 2 2 GLY HA3 H 1 3.928 . . . . . . . A 2 GLY HA3 . 31101 1 11 . 1 . 1 2 2 GLY CA C 13 45.347 . . . . . . . A 2 GLY CA . 31101 1 12 . 1 . 1 2 2 GLY N N 15 110.716 . . . . . . . A 2 GLY N . 31101 1 13 . 1 . 1 3 3 VAL H H 1 8.072 . . . . . . . A 3 VAL H . 31101 1 14 . 1 . 1 3 3 VAL HA H 1 4.147 . . . . . . . A 3 VAL HA . 31101 1 15 . 1 . 1 3 3 VAL HB H 1 2.035 . . . . . . . A 3 VAL HB . 31101 1 16 . 1 . 1 3 3 VAL CA C 13 62.217 . . . . . . . A 3 VAL CA . 31101 1 17 . 1 . 1 3 3 VAL CB C 13 32.648 . . . . . . . A 3 VAL CB . 31101 1 18 . 1 . 1 3 3 VAL N N 15 119.733 . . . . . . . A 3 VAL N . 31101 1 19 . 1 . 1 4 4 THR H H 1 8.466 . . . . . . . A 4 THR H . 31101 1 20 . 1 . 1 4 4 THR HA H 1 4.327 . . . . . . . A 4 THR HA . 31101 1 21 . 1 . 1 4 4 THR HB H 1 4.069 . . . . . . . A 4 THR HB . 31101 1 22 . 1 . 1 4 4 THR CA C 13 63.021 . . . . . . . A 4 THR CA . 31101 1 23 . 1 . 1 4 4 THR CB C 13 69.833 . . . . . . . A 4 THR CB . 31101 1 24 . 1 . 1 4 4 THR N N 15 117.479 . . . . . . . A 4 THR N . 31101 1 25 . 1 . 1 5 5 VAL H H 1 8.418 . . . . . . . A 5 VAL H . 31101 1 26 . 1 . 1 5 5 VAL HA H 1 4.371 . . . . . . . A 5 VAL HA . 31101 1 27 . 1 . 1 5 5 VAL HB H 1 2.025 . . . . . . . A 5 VAL HB . 31101 1 28 . 1 . 1 5 5 VAL CA C 13 59.802 . . . . . . . A 5 VAL CA . 31101 1 29 . 1 . 1 5 5 VAL CB C 13 32.407 . . . . . . . A 5 VAL CB . 31101 1 30 . 1 . 1 5 5 VAL N N 15 125.726 . . . . . . . A 5 VAL N . 31101 1 31 . 1 . 1 6 6 PRO HA H 1 4.318 . . . . . . . A 6 PRO HA . 31101 1 32 . 1 . 1 6 6 PRO HB2 H 1 2.214 . . . . . . . A 6 PRO HB2 . 31101 1 33 . 1 . 1 6 6 PRO HB3 H 1 2.214 . . . . . . . A 6 PRO HB3 . 31101 1 34 . 1 . 1 6 6 PRO CA C 13 61.905 . . . . . . . A 6 PRO CA . 31101 1 35 . 1 . 1 6 6 PRO CB C 13 32.225 . . . . . . . A 6 PRO CB . 31101 1 36 . 1 . 1 7 7 HIS H H 1 8.746 . . . . . . . A 7 HIS H . 31101 1 37 . 1 . 1 7 7 HIS HA H 1 4.638 . . . . . . . A 7 HIS HA . 31101 1 38 . 1 . 1 7 7 HIS HB2 H 1 3.185 . . . . . . . A 7 HIS HB2 . 31101 1 39 . 1 . 1 7 7 HIS HB3 H 1 3.185 . . . . . . . A 7 HIS HB3 . 31101 1 40 . 1 . 1 7 7 HIS CA C 13 55.235 . . . . . . . A 7 HIS CA . 31101 1 41 . 1 . 1 7 7 HIS CB C 13 28.910 . . . . . . . A 7 HIS CB . 31101 1 42 . 1 . 1 7 7 HIS N N 15 119.353 . . . . . . . A 7 HIS N . 31101 1 43 . 1 . 1 8 8 ASN H H 1 8.357 . . . . . . . A 8 ASN H . 31101 1 44 . 1 . 1 8 8 ASN HA H 1 4.584 . . . . . . . A 8 ASN HA . 31101 1 45 . 1 . 1 8 8 ASN HB2 H 1 2.744 . . . . . . . A 8 ASN HB2 . 31101 1 46 . 1 . 1 8 8 ASN HB3 H 1 2.744 . . . . . . . A 8 ASN HB3 . 31101 1 47 . 1 . 1 8 8 ASN CA C 13 53.295 . . . . . . . A 8 ASN CA . 31101 1 48 . 1 . 1 8 8 ASN CB C 13 39.287 . . . . . . . A 8 ASN CB . 31101 1 49 . 1 . 1 8 8 ASN N N 15 120.282 . . . . . . . A 8 ASN N . 31101 1 50 . 1 . 1 9 9 GLY H H 1 8.590 . . . . . . . A 9 GLY H . 31101 1 51 . 1 . 1 9 9 GLY HA2 H 1 3.909 . . . . . . . A 9 GLY HA2 . 31101 1 52 . 1 . 1 9 9 GLY HA3 H 1 3.909 . . . . . . . A 9 GLY HA3 . 31101 1 53 . 1 . 1 9 9 GLY CA C 13 45.284 . . . . . . . A 9 GLY CA . 31101 1 54 . 1 . 1 9 9 GLY N N 15 109.944 . . . . . . . A 9 GLY N . 31101 1 55 . 1 . 1 10 10 GLU H H 1 8.275 . . . . . . . A 10 GLU H . 31101 1 56 . 1 . 1 10 10 GLU HA H 1 4.354 . . . . . . . A 10 GLU HA . 31101 1 57 . 1 . 1 10 10 GLU HB2 H 1 2.080 . . . . . . . A 10 GLU HB2 . 31101 1 58 . 1 . 1 10 10 GLU HB3 H 1 2.080 . . . . . . . A 10 GLU HB3 . 31101 1 59 . 1 . 1 10 10 GLU CA C 13 55.806 . . . . . . . A 10 GLU CA . 31101 1 60 . 1 . 1 10 10 GLU CB C 13 29.183 . . . . . . . A 10 GLU CB . 31101 1 61 . 1 . 1 10 10 GLU N N 15 119.864 . . . . . . . A 10 GLU N . 31101 1 62 . 1 . 1 11 11 SER H H 1 8.465 . . . . . . . A 11 SER H . 31101 1 63 . 1 . 1 11 11 SER HA H 1 4.352 . . . . . . . A 11 SER HA . 31101 1 64 . 1 . 1 11 11 SER HB2 H 1 3.835 . . . . . . . A 11 SER HB2 . 31101 1 65 . 1 . 1 11 11 SER HB3 H 1 3.835 . . . . . . . A 11 SER HB3 . 31101 1 66 . 1 . 1 11 11 SER CA C 13 58.554 . . . . . . . A 11 SER CA . 31101 1 67 . 1 . 1 11 11 SER CB C 13 63.687 . . . . . . . A 11 SER CB . 31101 1 68 . 1 . 1 11 11 SER N N 15 120.135 . . . . . . . A 11 SER N . 31101 1 69 . 1 . 1 12 12 LYS H H 1 8.485 . . . . . . . A 12 LYS H . 31101 1 70 . 1 . 1 12 12 LYS HA H 1 4.215 . . . . . . . A 12 LYS HA . 31101 1 71 . 1 . 1 12 12 LYS HB2 H 1 1.667 . . . . . . . A 12 LYS HB2 . 31101 1 72 . 1 . 1 12 12 LYS HB3 H 1 1.667 . . . . . . . A 12 LYS HB3 . 31101 1 73 . 1 . 1 12 12 LYS CA C 13 56.418 . . . . . . . A 12 LYS CA . 31101 1 74 . 1 . 1 12 12 LYS CB C 13 32.745 . . . . . . . A 12 LYS CB . 31101 1 75 . 1 . 1 12 12 LYS N N 15 123.375 . . . . . . . A 12 LYS N . 31101 1 76 . 1 . 1 13 13 ASP H H 1 8.643 . . . . . . . A 13 ASP H . 31101 1 77 . 1 . 1 13 13 ASP HA H 1 4.652 . . . . . . . A 13 ASP HA . 31101 1 78 . 1 . 1 13 13 ASP HB2 H 1 2.754 . . . . . . . A 13 ASP HB2 . 31101 1 79 . 1 . 1 13 13 ASP HB3 H 1 2.754 . . . . . . . A 13 ASP HB3 . 31101 1 80 . 1 . 1 13 13 ASP CA C 13 53.299 . . . . . . . A 13 ASP CA . 31101 1 81 . 1 . 1 13 13 ASP CB C 13 38.825 . . . . . . . A 13 ASP CB . 31101 1 82 . 1 . 1 13 13 ASP N N 15 120.641 . . . . . . . A 13 ASP N . 31101 1 83 . 1 . 1 14 14 TYR H H 1 8.202 . . . . . . . A 14 TYR H . 31101 1 84 . 1 . 1 14 14 TYR HA H 1 4.494 . . . . . . . A 14 TYR HA . 31101 1 85 . 1 . 1 14 14 TYR HB2 H 1 3.036 . . . . . . . A 14 TYR HB2 . 31101 1 86 . 1 . 1 14 14 TYR HB3 H 1 3.036 . . . . . . . A 14 TYR HB3 . 31101 1 87 . 1 . 1 14 14 TYR CA C 13 58.161 . . . . . . . A 14 TYR CA . 31101 1 88 . 1 . 1 14 14 TYR CB C 13 38.611 . . . . . . . A 14 TYR CB . 31101 1 89 . 1 . 1 14 14 TYR N N 15 121.687 . . . . . . . A 14 TYR N . 31101 1 90 . 1 . 1 15 15 SER H H 1 8.245 . . . . . . . A 15 SER H . 31101 1 91 . 1 . 1 15 15 SER HA H 1 4.373 . . . . . . . A 15 SER HA . 31101 1 92 . 1 . 1 15 15 SER HB2 H 1 3.775 . . . . . . . A 15 SER HB2 . 31101 1 93 . 1 . 1 15 15 SER HB3 H 1 3.775 . . . . . . . A 15 SER HB3 . 31101 1 94 . 1 . 1 15 15 SER CA C 13 58.241 . . . . . . . A 15 SER CA . 31101 1 95 . 1 . 1 15 15 SER CB C 13 63.797 . . . . . . . A 15 SER CB . 31101 1 96 . 1 . 1 15 15 SER N N 15 118.097 . . . . . . . A 15 SER N . 31101 1 97 . 1 . 1 16 16 VAL H H 1 8.115 . . . . . . . A 16 VAL H . 31101 1 98 . 1 . 1 16 16 VAL HA H 1 4.040 . . . . . . . A 16 VAL HA . 31101 1 99 . 1 . 1 16 16 VAL HB H 1 2.047 . . . . . . . A 16 VAL HB . 31101 1 100 . 1 . 1 16 16 VAL CA C 13 62.142 . . . . . . . A 16 VAL CA . 31101 1 101 . 1 . 1 16 16 VAL CB C 13 32.392 . . . . . . . A 16 VAL CB . 31101 1 102 . 1 . 1 16 16 VAL N N 15 122.209 . . . . . . . A 16 VAL N . 31101 1 stop_ save_