data_31304 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31304 _Entry.Title ; K7 peptide structure in 98% H2SO4 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2026-04-19 _Entry.Accession_date 2026-04-19 _Entry.Last_release_date 2026-08-08 _Entry.Original_release_date 2026-08-08 _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 J. Zhang J. Y. . . 31304 2 M. Hong M. . . . 31304 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DE NOVO PROTEIN' . 31304 'Venus cloud' . 31304 'concentrated sulfuric acid' . 31304 exoplanet . 31304 'protein folding' . 31304 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31304 spectral_peak_list 1 31304 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 26 31304 '1H chemical shifts' 61 31304 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 . . 2026-09-18 . original BMRB . 31304 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 12UI 'BMRB Entry Tracking System' 31304 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31304 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 42696554 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Peptides adopt stable omega-loop structures in concentrated sulfuric acid ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U. S. A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 123 _Citation.Journal_issue 37 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1091-6490 _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 e2618039123 _Citation.Page_last e2618039123 _Citation.Year 2026 _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 J. Zhang J. Y. . . 31304 1 2 A. Dregni A. J. . . 31304 1 3 J. Petkowski J. J. . . 31304 1 4 S. Seager S. . . . 31304 1 5 M. Hong M. . . . 31304 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31304 _Assembly.ID 1 _Assembly.Name ALA-LYS-LEU-LEU-LYS-ALA-VAL _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 . . . . . . 31304 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31304 _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 ; AKLLKAV ; _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 7 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 743.977 _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 . ALA . 31304 1 2 . LYS . 31304 1 3 . LEU . 31304 1 4 . LEU . 31304 1 5 . LYS . 31304 1 6 . ALA . 31304 1 7 . VAL . 31304 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 31304 1 . LYS 2 2 31304 1 . LEU 3 3 31304 1 . LEU 4 4 31304 1 . LYS 5 5 31304 1 . ALA 6 6 31304 1 . VAL 7 7 31304 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 31304 _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 . . . . . . . . . . . . . 31304 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 31304 _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' . . . . . . . . . . . . . . . . 31304 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31304 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '10.5 mg/mL K7 peptide, 98 % w/w H2SO4, 1 mg/mL dimethyl sulfone, 98% H2SO4/2% H2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '98% H2SO4/2% H2O' _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 'K7 peptide' 'natural abundance' 1 $assembly 1 $entity_1 . . 10.5 . . mg/mL . . . . 31304 1 2 H2SO4 'natural abundance' . . . . . . 98 . . '% w/w' . . . . 31304 1 3 'dimethyl sulfone' 'natural abundance' . . . . . . 1 . . mg/mL . . . . 31304 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 31304 _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' 18.4 . mM 31304 1 pH 0 . pH 31304 1 pressure 1 . atm 31304 1 temperature 293 . K 31304 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31304 _Software.ID 1 _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' . . 31304 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31304 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31304 _Software.ID 2 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 31304 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31304 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 31304 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _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 31304 _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' . 800 . . . 31304 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 31304 _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 . . . . . . . . . . . . . . . . . 31304 1 2 '2D 1H-13C HMQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31304 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31304 1 4 '3D HNHA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31304 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 31304 _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 12 TMS 'methyl protons' . . . . ppm 0 internal indirect 0.251 . . . . . 31304 1 H 1 TMS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . 31304 1 N 14 TMS 'methyl protons' . . . . ppm 0 internal indirect 0.101 . . . . . 31304 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 31304 _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' . . . 31304 1 2 '2D 1H-13C HMQC' . . . 31304 1 3 '2D 1H-15N HSQC' . . . 31304 1 4 '3D HNHA' . . . 31304 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 ALA H H 1 6.251 . . 1 . . . . A 1 ALA H . 31304 1 2 . 1 . 1 1 1 ALA HA H 1 4.076 . . 1 . . . . A 1 ALA HA . 31304 1 3 . 1 . 1 1 1 ALA HB1 H 1 1.366 . . 1 . . . . A 1 ALA HB1 . 31304 1 4 . 1 . 1 1 1 ALA HB2 H 1 1.366 . . 1 . . . . A 1 ALA HB2 . 31304 1 5 . 1 . 1 1 1 ALA HB3 H 1 1.366 . . 1 . . . . A 1 ALA HB3 . 31304 1 6 . 1 . 1 1 1 ALA CA C 13 52.479 . . 1 . . . . A 1 ALA CA . 31304 1 7 . 1 . 1 1 1 ALA CB C 13 17.652 . . 1 . . . . A 1 ALA CB . 31304 1 8 . 1 . 1 2 2 LYS H H 1 7.824 . . 1 . . . . A 2 LYS H . 31304 1 9 . 1 . 1 2 2 LYS HA H 1 4.271 . . 1 . . . . A 2 LYS HA . 31304 1 10 . 1 . 1 2 2 LYS HB2 H 1 1.767 . . . . . . . A 2 LYS HB2 . 31304 1 11 . 1 . 1 2 2 LYS HB3 H 1 1.661 . . . . . . . A 2 LYS HB3 . 31304 1 12 . 1 . 1 2 2 LYS HG2 H 1 1.200 . . . . . . . A 2 LYS HG2 . 31304 1 13 . 1 . 1 2 2 LYS HG3 H 1 1.111 . . . . . . . A 2 LYS HG3 . 31304 1 14 . 1 . 1 2 2 LYS HD2 H 1 1.420 . . . . . . . A 2 LYS HD2 . 31304 1 15 . 1 . 1 2 2 LYS HD3 H 1 1.396 . . . . . . . A 2 LYS HD3 . 31304 1 16 . 1 . 1 2 2 LYS HE2 H 1 2.777 . . . . . . . A 2 LYS HE2 . 31304 1 17 . 1 . 1 2 2 LYS HE3 H 1 2.777 . . . . . . . A 2 LYS HE3 . 31304 1 18 . 1 . 1 2 2 LYS HZ1 H 1 5.581 . . 1 . . . . A 2 LYS HZ1 . 31304 1 19 . 1 . 1 2 2 LYS HZ2 H 1 5.581 . . 1 . . . . A 2 LYS HZ2 . 31304 1 20 . 1 . 1 2 2 LYS HZ3 H 1 5.581 . . 1 . . . . A 2 LYS HZ3 . 31304 1 21 . 1 . 1 2 2 LYS CA C 13 57.904 . . 1 . . . . A 2 LYS CA . 31304 1 22 . 1 . 1 2 2 LYS CB C 13 31.440 . . 1 . . . . A 2 LYS CB . 31304 1 23 . 1 . 1 2 2 LYS CG C 13 23.737 . . 1 . . . . A 2 LYS CG . 31304 1 24 . 1 . 1 2 2 LYS CD C 13 27.496 . . 1 . . . . A 2 LYS CD . 31304 1 25 . 1 . 1 2 2 LYS CE C 13 42.521 . . 1 . . . . A 2 LYS CE . 31304 1 26 . 1 . 1 3 3 LEU H H 1 8.613 . . 1 . . . . A 3 LEU H . 31304 1 27 . 1 . 1 3 3 LEU HA H 1 4.528 . . 1 . . . . A 3 LEU HA . 31304 1 28 . 1 . 1 3 3 LEU HB2 H 1 1.647 . . . . . . . A 3 LEU HB2 . 31304 1 29 . 1 . 1 3 3 LEU HB3 H 1 1.416 . . . . . . . A 3 LEU HB3 . 31304 1 30 . 1 . 1 3 3 LEU HG H 1 1.295 . . 1 . . . . A 3 LEU HG . 31304 1 31 . 1 . 1 3 3 LEU HD11 H 1 0.617 . . . . . . . A 3 LEU HD11 . 31304 1 32 . 1 . 1 3 3 LEU HD12 H 1 0.617 . . . . . . . A 3 LEU HD12 . 31304 1 33 . 1 . 1 3 3 LEU HD13 H 1 0.617 . . . . . . . A 3 LEU HD13 . 31304 1 34 . 1 . 1 3 3 LEU HD21 H 1 0.648 . . . . . . . A 3 LEU HD21 . 31304 1 35 . 1 . 1 3 3 LEU HD22 H 1 0.648 . . . . . . . A 3 LEU HD22 . 31304 1 36 . 1 . 1 3 3 LEU HD23 H 1 0.648 . . . . . . . A 3 LEU HD23 . 31304 1 37 . 1 . 1 3 3 LEU CA C 13 56.492 . . 1 . . . . A 3 LEU CA . 31304 1 38 . 1 . 1 3 3 LEU CB C 13 40.660 . . 1 . . . . A 3 LEU CB . 31304 1 39 . 1 . 1 3 3 LEU CG C 13 26.206 . . 1 . . . . A 3 LEU CG . 31304 1 40 . 1 . 1 3 3 LEU CD1 C 13 21.535 . . . . . . . A 3 LEU CD1 . 31304 1 41 . 1 . 1 3 3 LEU CD2 C 13 23.223 . . . . . . . A 3 LEU CD2 . 31304 1 42 . 1 . 1 4 4 LEU H H 1 8.663 . . 1 . . . . A 4 LEU H . 31304 1 43 . 1 . 1 4 4 LEU HA H 1 4.526 . . 1 . . . . A 4 LEU HA . 31304 1 44 . 1 . 1 4 4 LEU HB2 H 1 1.405 . . . . . . . A 4 LEU HB2 . 31304 1 45 . 1 . 1 4 4 LEU HB3 H 1 1.688 . . . . . . . A 4 LEU HB3 . 31304 1 46 . 1 . 1 4 4 LEU HG H 1 1.292 . . 1 . . . . A 4 LEU HG . 31304 1 47 . 1 . 1 4 4 LEU HD11 H 1 0.619 . . . . . . . A 4 LEU HD11 . 31304 1 48 . 1 . 1 4 4 LEU HD12 H 1 0.619 . . . . . . . A 4 LEU HD12 . 31304 1 49 . 1 . 1 4 4 LEU HD13 H 1 0.619 . . . . . . . A 4 LEU HD13 . 31304 1 50 . 1 . 1 4 4 LEU CA C 13 56.618 . . 1 . . . . A 4 LEU CA . 31304 1 51 . 1 . 1 4 4 LEU CB C 13 40.811 . . 1 . . . . A 4 LEU CB . 31304 1 52 . 1 . 1 4 4 LEU CG C 13 26.228 . . 1 . . . . A 4 LEU CG . 31304 1 53 . 1 . 1 4 4 LEU CD1 C 13 21.504 . . . . . . . A 4 LEU CD1 . 31304 1 54 . 1 . 1 5 5 LYS H H 1 8.459 . . 1 . . . . A 5 LYS H . 31304 1 55 . 1 . 1 5 5 LYS HA H 1 4.358 . . 1 . . . . A 5 LYS HA . 31304 1 56 . 1 . 1 5 5 LYS HB2 H 1 1.722 . . . . . . . A 5 LYS HB2 . 31304 1 57 . 1 . 1 5 5 LYS HB3 H 1 1.722 . . . . . . . A 5 LYS HB3 . 31304 1 58 . 1 . 1 5 5 LYS HG2 H 1 1.193 . . . . . . . A 5 LYS HG2 . 31304 1 59 . 1 . 1 5 5 LYS HG3 H 1 1.113 . . . . . . . A 5 LYS HG3 . 31304 1 60 . 1 . 1 5 5 LYS HD2 H 1 1.423 . . . . . . . A 5 LYS HD2 . 31304 1 61 . 1 . 1 5 5 LYS HD3 H 1 1.423 . . . . . . . A 5 LYS HD3 . 31304 1 62 . 1 . 1 5 5 LYS HE2 H 1 2.781 . . . . . . . A 5 LYS HE2 . 31304 1 63 . 1 . 1 5 5 LYS HE3 H 1 2.781 . . . . . . . A 5 LYS HE3 . 31304 1 64 . 1 . 1 5 5 LYS HZ1 H 1 5.586 . . 1 . . . . A 5 LYS HZ1 . 31304 1 65 . 1 . 1 5 5 LYS HZ2 H 1 5.586 . . 1 . . . . A 5 LYS HZ2 . 31304 1 66 . 1 . 1 5 5 LYS HZ3 H 1 5.586 . . 1 . . . . A 5 LYS HZ3 . 31304 1 67 . 1 . 1 5 5 LYS CA C 13 58.134 . . 1 . . . . A 5 LYS CA . 31304 1 68 . 1 . 1 5 5 LYS CB C 13 31.532 . . 1 . . . . A 5 LYS CB . 31304 1 69 . 1 . 1 5 5 LYS CG C 13 23.755 . . 1 . . . . A 5 LYS CG . 31304 1 70 . 1 . 1 5 5 LYS CD C 13 27.519 . . 1 . . . . A 5 LYS CD . 31304 1 71 . 1 . 1 5 5 LYS CE C 13 42.576 . . 1 . . . . A 5 LYS CE . 31304 1 72 . 1 . 1 6 6 ALA H H 1 8.444 . . 1 . . . . A 6 ALA H . 31304 1 73 . 1 . 1 6 6 ALA HA H 1 4.623 . . 1 . . . . A 6 ALA HA . 31304 1 74 . 1 . 1 6 6 ALA HB1 H 1 1.426 . . 1 . . . . A 6 ALA HB1 . 31304 1 75 . 1 . 1 6 6 ALA HB2 H 1 1.426 . . 1 . . . . A 6 ALA HB2 . 31304 1 76 . 1 . 1 6 6 ALA HB3 H 1 1.426 . . 1 . . . . A 6 ALA HB3 . 31304 1 77 . 1 . 1 6 6 ALA CA C 13 53.260 . . 1 . . . . A 6 ALA CA . 31304 1 78 . 1 . 1 6 6 ALA CB C 13 17.304 . . 1 . . . . A 6 ALA CB . 31304 1 79 . 1 . 1 7 7 VAL H H 1 8.937 . . 1 . . . . A 7 VAL H . 31304 1 80 . 1 . 1 7 7 VAL HA H 1 4.459 . . 1 . . . . A 7 VAL HA . 31304 1 81 . 1 . 1 7 7 VAL HB H 1 2.091 . . 1 . . . . A 7 VAL HB . 31304 1 82 . 1 . 1 7 7 VAL HG11 H 1 0.687 . . . . . . . A 7 VAL HG11 . 31304 1 83 . 1 . 1 7 7 VAL HG12 H 1 0.687 . . . . . . . A 7 VAL HG12 . 31304 1 84 . 1 . 1 7 7 VAL HG13 H 1 0.687 . . . . . . . A 7 VAL HG13 . 31304 1 85 . 1 . 1 7 7 VAL CA C 13 63.372 . . 1 . . . . A 7 VAL CA . 31304 1 86 . 1 . 1 7 7 VAL CB C 13 32.768 . . 1 . . . . A 7 VAL CB . 31304 1 87 . 1 . 1 7 7 VAL CG1 C 13 18.245 . . . . . . . A 7 VAL CG1 . 31304 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 31304 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details '30 ms mixing time' _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 Height V7HN-A6HA 8.936 4.625 3.73E+06 V7HN-V7HA 8.936 4.456 1.29E+06 A6HN-A6HA 8.444 4.625 2.08E+06 V7HN-K5HA 8.934 4.365 1.42E+05 A6HN-K5HA 8.444 4.364 6.43E+06 K5HN-L4HA 8.461 4.525 4.48E+06 K5HN-K5HA 8.461 4.364 5.30E+06 K2HN-A1HA 7.818 4.074 5.85E+06 K2HN-K2HA 7.818 4.271 5.08E+06 L3HN-K2HA 8.615 4.271 9.63E+06 L3HN-A1HA 8.615 4.074 2.67E+05 L3HN-L3HA 8.615 4.533 3.76E+06 L4HN-L3HA 8.662 4.534 7.64E+06 L4HN-L4HA 8.662 4.524 6.66E+06 A1HA-A1QB 4.074 1.366 1.15E+07 K2HN-A1QB 7.818 1.367 3.87E+06 K2HN-K2HG3 7.818 1.202 1.68E+06 K2HN-K2HG2 7.818 1.113 1.12E+06 K2HN-K2HB3 7.818 1.664 1.35E+06 K2HN-K2HB2 7.818 1.768 1.83E+06 K2HN-K2HE2 7.818 2.778 2.08E+05 A1HN-A1QB 6.243 1.365 1.38E+07 A1HN-A1HA 6.243 4.075 1.14E+07 A1HN-K2HA 6.245 4.272 4.20E+05 K2QZ-K2HE2 5.577 2.778 1.15E+07 K2QZ-K2HD2 5.575 1.416 5.60E+06 K2QZ-K2HG3 5.579 1.200 1.04E+06 K2QZ-K2HG2 5.579 1.114 1.25E+06 K2QZ-K2HB3 5.581 1.667 3.04E+05 K2QZ-K2HB2 5.579 1.768 3.08E+05 K2HN-K2HD2 7.818 1.416 8.17E+05 L3HN-K2HE2 8.615 2.778 1.42E+05 L3HN-L3QD1 8.615 0.624 1.96E+06 L3HN-K2HG2 8.615 1.111 7.64E+05 L3HN-L3HB2 8.615 1.647 5.35E+06 L3HN-L3HG 8.615 1.290 3.87E+06 L3HN-L3HB3 8.615 1.415 2.85E+06 L3HN-K2HB2 8.615 1.767 1.22E+06 L3HN-K2HB3 8.615 1.663 5.00E+06 L3HN-K2HG3 8.615 1.204 6.12E+05 K2HA-K2HE2 4.272 2.777 4.34E+05 L3HA-L3QD1 4.533 0.622 1.41E+07 L3HA-L3HG 4.530 1.290 5.13E+06 L3HA-L3HB3 4.533 1.415 8.01E+06 L3HA-L3HB2 4.533 1.647 4.29E+06 L4HN-L4HB3 8.662 1.408 1.83E+06 L4HN-L4QD1 8.662 0.617 1.94E+06 L4HN-L4HB2 8.662 1.691 1.68E+06 L4HN-L4HG 8.662 1.291 2.14E+06 L4HA-L4HB2 4.524 1.691 4.08E+06 L4HA-L4HB3 4.524 1.408 6.44E+06 L4HA-L4HG 4.524 1.291 4.26E+06 L4HA-L4QD1 4.524 0.617 1.24E+07 K5HN-K5HE2 8.461 2.781 1.85E+05 K5HN-K5HB2 8.461 1.720 3.73E+06 K5HA-K5HG2 4.363 1.189 1.52E+06 K5HA-K5HG3 4.363 1.111 2.15E+06 K5HA-K5HD2 4.363 1.423 2.38E+06 K5HA-K5HB2 4.363 1.720 5.28E+06 K5HN-K5HD2 8.461 1.423 3.46E+06 K5HN-K5HG2 8.461 1.190 1.19E+06 K5HN-K5HG3 8.461 1.111 8.84E+05 A6HA-A6QB 4.625 1.428 8.15E+06 A6HA-K5HB2 4.625 1.720 4.02E+05 A6HN-A6QB 8.444 1.426 4.94E+06 V7HN-V7QG1 8.936 0.689 1.62E+06 V7HA-V7HB 4.456 2.096 4.31E+06 V7HA-V7QG1 4.456 0.688 4.45E+06 V7HN-V7HB 8.936 2.096 5.53E+05 V7HN-A6QB 8.936 1.429 1.39E+06 V7HN-K5HB2 8.936 1.721 1.73E+05 V7HN-A6HN 8.936 8.446 3.78E+05 K5HN-L4QD1 8.458 0.612 1.10E+06 K5HN-L3QD1 8.458 0.625 8.78E+05 K5HN-L4HG 8.459 1.291 4.45E+05 L3HN-A1HN 8.616 6.245 1.25E+05 L3HN-K2HN 8.617 7.820 9.83E+05 L4HN-K5HN 8.660 8.460 5.63E+05 L3HN-K5HN 8.616 8.469 2.96E+05 K2HN-L4QD1 7.818 0.620 1.71E+05 K2HN-L3HA 7.818 4.533 1.82E+05 K2HN-A1HN 7.818 6.246 1.12E+06 A1HN-K2HB3 6.246 1.669 2.61E+05 A1HN-K2HB2 6.246 1.767 2.31E+05 A1HN-K2HG3 6.246 1.197 3.06E+05 A1HN-L4QD1 6.246 0.614 5.28E+05 K2QZ-L3QD1 5.579 0.629 2.57E+05 A6HA-K5HA 4.625 4.364 7.29E+05 L3HA-K2HA 4.533 4.273 1.13E+06 L4HA-K2HA 4.525 4.273 7.67E+05 L4HA-K5HA 4.526 4.362 1.08E+06 L3HA-K5HA 4.533 4.364 1.08E+06 A6HA-V7HA 4.626 4.457 3.91E+05 K2HA-A1HA 4.272 4.074 1.06E+06 K5HA-K5HE2 4.362 2.785 2.31E+05 L3HA-K5HE2 4.532 2.777 8.83E+04 A6HA-V7HB 4.625 2.094 1.90E+05 A1HA-K2HB3 4.075 1.660 3.10E+05 A1HA-K2HB2 4.076 1.771 4.24E+05 K2HA-K2HB3 4.272 1.658 5.73E+06 K2HA-K2HB2 4.272 1.766 3.37E+06 V7HA-L3HB2 4.456 1.651 3.12E+05 L3HA-L4HB2 4.533 1.691 4.27E+06 L4HA-L3HB2 4.525 1.648 4.29E+06 V7HA-A6QB 4.457 1.425 7.98E+05 V7HA-L4HG 4.456 1.285 2.02E+05 A1HA-K2HG3 4.075 1.201 5.13E+05 A1HA-L4HG 4.075 1.292 1.71E+05 K2HA-K2HD2 4.272 1.414 2.13E+06 K2HA-L4HG 4.272 1.294 1.31E+06 K2HA-K2HG3 4.272 1.199 2.45E+06 K2HA-K2HG2 4.272 1.109 3.92E+06 A1HA-K5HG3 4.075 1.109 3.51E+05 L4HA-K5HG2 4.524 1.199 6.56E+05 L4HA-K5HG3 4.525 1.115 4.73E+05 A6HA-K5HG3 4.626 1.108 9.37E+04 K5HA-L4HG 4.363 1.294 1.80E+05 A6HA-K5HG2 4.623 1.190 1.21E+05 K5HE2-L4HG 2.780 1.296 3.67E+05 K5HE2-L4QD1 2.780 0.617 4.84E+05 V7HB-V7QG1 2.097 0.688 5.31E+06 K5HG3-L4QD1 1.111 0.619 2.33E+05 K2HB2-K2HB3 1.769 1.660 1.26E+07 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . 'not observed' 30 ppm . . . 10.325 . . 31304 1 2 . . H 1 H . 'not observed' 30 ppm . . . 10.325 . . 31304 1 stop_ save_