data_52316 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52316 _Entry.Title ; Vcom2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-02-08 _Entry.Accession_date 2024-02-08 _Entry.Last_release_date 2024-02-08 _Entry.Original_release_date 2024-02-08 _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 _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _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 Negin Khatibi . . . . 52316 2 Yen-Hua Huang . . . . 52316 3 Conan Wang . K. . . 52316 4 Thomas Durek . . . . 52316 5 Edward Gilding . K. . . 52316 6 David Craik . J. . . 52316 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52316 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 69 52316 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 . . 2024-07-22 . original BMRB . 52316 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52313 Vcom1 52316 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52316 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38747744 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Isolation and Characterization of Insecticidal Cyclotides from Viola communis ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Nat. Prod.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2024 _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 Negin Khatibi . . . . 52316 1 2 Yen-Hua Huang . . . . 52316 1 3 Conan Wang . K. . . 52316 1 4 Thomas Durek . . . . 52316 1 5 Edward Gilding . K. . . 52316 1 6 David Craik . J. . . 52316 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52316 _Assembly.ID 1 _Assembly.Name 'Vcom2 monomer' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Vcom2 1 $entity_1 . . yes native no no . . . 52316 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 5 5 SG . 1 . 1 CYS 19 19 SG . . . . . . . . . . . . 52316 1 2 disulfide single . 1 . 1 CYS 9 9 SG . 1 . 1 CYS 21 21 SG . . . . . . . . . . . . 52316 1 3 disulfide single . 1 . 1 CYS 14 14 SG . 1 . 1 CYS 27 27 SG . . . . . . . . . . . . 52316 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52316 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GAPVCGETCFGGTCNTPGCT CDPWPVCSKN ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites yes _Entity.Nstd_monomer no _Entity.Nstd_chirality no _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 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_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 . GLY . 52316 1 2 . ALA . 52316 1 3 . PRO . 52316 1 4 . VAL . 52316 1 5 . CYS . 52316 1 6 . GLY . 52316 1 7 . GLU . 52316 1 8 . THR . 52316 1 9 . CYS . 52316 1 10 . PHE . 52316 1 11 . GLY . 52316 1 12 . GLY . 52316 1 13 . THR . 52316 1 14 . CYS . 52316 1 15 . ASN . 52316 1 16 . THR . 52316 1 17 . PRO . 52316 1 18 . GLY . 52316 1 19 . CYS . 52316 1 20 . THR . 52316 1 21 . CYS . 52316 1 22 . ASP . 52316 1 23 . PRO . 52316 1 24 . TRP . 52316 1 25 . PRO . 52316 1 26 . VAL . 52316 1 27 . CYS . 52316 1 28 . SER . 52316 1 29 . LYS . 52316 1 30 . ASN . 52316 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 52316 1 . ALA 2 2 52316 1 . PRO 3 3 52316 1 . VAL 4 4 52316 1 . CYS 5 5 52316 1 . GLY 6 6 52316 1 . GLU 7 7 52316 1 . THR 8 8 52316 1 . CYS 9 9 52316 1 . PHE 10 10 52316 1 . GLY 11 11 52316 1 . GLY 12 12 52316 1 . THR 13 13 52316 1 . CYS 14 14 52316 1 . ASN 15 15 52316 1 . THR 16 16 52316 1 . PRO 17 17 52316 1 . GLY 18 18 52316 1 . CYS 19 19 52316 1 . THR 20 20 52316 1 . CYS 21 21 52316 1 . ASP 22 22 52316 1 . PRO 23 23 52316 1 . TRP 24 24 52316 1 . PRO 25 25 52316 1 . VAL 26 26 52316 1 . CYS 27 27 52316 1 . SER 28 28 52316 1 . LYS 29 29 52316 1 . ASN 30 30 52316 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52316 _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 . 24921 Plant . Violaceae Violaceae . . Eukaryota Viridiplantae . . . . . . . . . . . . . . 'Viola communis, Violaceae' 52316 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 52316 _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 . 'purified from the natural source' . . . . . . . . . . . . . . . . 52316 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52316 _Sample.ID 1 _Sample.Name Vcom2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 Vcom2 'natural abundance' . . 1 $entity_1 . . 0.7 . . mg . . . . 52316 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 52316 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Condition set 1' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . M 52316 1 pH 3.6 . pH 52316 1 pressure 1 . atm 52316 1 temperature 298 . K 52316 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52316 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52316 1 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 52316 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker ARX 600 NMR spectrometer' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model ARX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52316 _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 TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52316 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 52316 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Vcom2_Chemical shifts' _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 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 52316 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 52316 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Assigned_chem_shift_list.Vcom2 _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 TOCSY' . . . 52316 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52316 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 GLY H H 1 8.720452482 0.000152265 . 1 . . . . . 1 GLY H . 52316 1 2 . 1 . 1 1 1 GLY HA2 H 1 4.200037328 0 . 2 . . . . . 1 GLY HA2 . 52316 1 3 . 1 . 1 1 1 GLY HA3 H 1 3.643544999 0 . 2 . . . . . 1 GLY HA3 . 52316 1 4 . 1 . 1 2 2 ALA H H 1 7.861186036 0 . 1 . . . . . 2 ALA H . 52316 1 5 . 1 . 1 2 2 ALA HA H 1 5.074769331 0 . 1 . . . . . 2 ALA HA . 52316 1 6 . 1 . 1 3 3 PRO HA H 1 5.005305275 0.001078417 . 1 . . . . . 3 PRO HA . 52316 1 7 . 1 . 1 3 3 PRO HD2 H 1 3.832372233 0 . 2 . . . . . 3 PRO HD2 . 52316 1 8 . 1 . 1 3 3 PRO HD3 H 1 3.763651276 0 . 2 . . . . . 3 PRO HD3 . 52316 1 9 . 1 . 1 4 4 VAL H H 1 8.237639494 0 . 1 . . . . . 4 VAL H . 52316 1 10 . 1 . 1 4 4 VAL HA H 1 4.623077194 0 . 1 . . . . . 4 VAL HA . 52316 1 11 . 1 . 1 5 5 CYS H H 1 7.854133831 0 . 1 . . . . . 5 CYS H . 52316 1 12 . 1 . 1 5 5 CYS HA H 1 4.490203115 0 . 1 . . . . . 5 CYS HA . 52316 1 13 . 1 . 1 6 6 GLY H H 1 8.612419014 0 . 1 . . . . . 6 GLY H . 52316 1 14 . 1 . 1 6 6 GLY HA2 H 1 3.818511309 0 . 2 . . . . . 6 GLY HA2 . 52316 1 15 . 1 . 1 6 6 GLY HA3 H 1 3.753806306 0 . 2 . . . . . 6 GLY HA3 . 52316 1 16 . 1 . 1 7 7 GLU H H 1 7.222499251 0 . 1 . . . . . 7 GLU H . 52316 1 17 . 1 . 1 7 7 GLU HA H 1 4.827089988 0 . 1 . . . . . 7 GLU HA . 52316 1 18 . 1 . 1 8 8 THR H H 1 8.448561884 0 . 1 . . . . . 8 THR H . 52316 1 19 . 1 . 1 8 8 THR HA H 1 4.664796405 0 . 1 . . . . . 8 THR HA . 52316 1 20 . 1 . 1 9 9 CYS H H 1 8.422223302 0 . 1 . . . . . 9 CYS H . 52316 1 21 . 1 . 1 9 9 CYS HA H 1 5.068765868 0 . 1 . . . . . 9 CYS HA . 52316 1 22 . 1 . 1 10 10 PHE H H 1 8.623528288 0 . 1 . . . . . 10 PHE H . 52316 1 23 . 1 . 1 10 10 PHE HA H 1 4.06696327 0 . 1 . . . . . 10 PHE HA . 52316 1 24 . 1 . 1 11 11 GLY H H 1 8.536625568 0.000910657 . 1 . . . . . 11 GLY H . 52316 1 25 . 1 . 1 11 11 GLY HA2 H 1 4.457814833 0 . 2 . . . . . 11 GLY HA2 . 52316 1 26 . 1 . 1 11 11 GLY HA3 H 1 3.829864321 0 . 2 . . . . . 11 GLY HA3 . 52316 1 27 . 1 . 1 12 12 GLY H H 1 8.090707948 0.000303552 . 1 . . . . . 12 GLY H . 52316 1 28 . 1 . 1 12 12 GLY HA2 H 1 4.534597229 0 . 2 . . . . . 12 GLY HA2 . 52316 1 29 . 1 . 1 12 12 GLY HA3 H 1 4.024020644 0 . 2 . . . . . 12 GLY HA3 . 52316 1 30 . 1 . 1 13 13 THR H H 1 7.792141353 0 . 1 . . . . . 13 THR H . 52316 1 31 . 1 . 1 13 13 THR HA H 1 4.662420476 0 . 1 . . . . . 13 THR HA . 52316 1 32 . 1 . 1 14 14 CYS H H 1 8.813773258 0 . 1 . . . . . 14 CYS H . 52316 1 33 . 1 . 1 14 14 CYS HA H 1 4.599383612 0 . 1 . . . . . 14 CYS HA . 52316 1 34 . 1 . 1 15 15 ASN H H 1 8.784013878 0 . 1 . . . . . 15 ASN H . 52316 1 35 . 1 . 1 15 15 ASN HA H 1 4.630480383 0 . 1 . . . . . 15 ASN HA . 52316 1 36 . 1 . 1 16 16 THR H H 1 8.044675887 0 . 1 . . . . . 16 THR H . 52316 1 37 . 1 . 1 16 16 THR HA H 1 4.537129506 0 . 1 . . . . . 16 THR HA . 52316 1 38 . 1 . 1 17 17 PRO HA H 1 4.265214122 0.000978116 . 1 . . . . . 17 PRO HA . 52316 1 39 . 1 . 1 17 17 PRO HD2 H 1 4.133648354 0 . 2 . . . . . 17 PRO HD2 . 52316 1 40 . 1 . 1 17 17 PRO HD3 H 1 3.708675159 0 . 2 . . . . . 17 PRO HD3 . 52316 1 41 . 1 . 1 18 18 GLY H H 1 8.792452663 0 . 1 . . . . . 18 GLY H . 52316 1 42 . 1 . 1 18 18 GLY HA2 H 1 4.190918417 0 . 2 . . . . . 18 GLY HA2 . 52316 1 43 . 1 . 1 18 18 GLY HA3 H 1 3.686210529 0 . 2 . . . . . 18 GLY HA3 . 52316 1 44 . 1 . 1 19 19 CYS H H 1 7.734777639 0 . 1 . . . . . 19 CYS H . 52316 1 45 . 1 . 1 19 19 CYS HA H 1 5.180283751 0 . 1 . . . . . 19 CYS HA . 52316 1 46 . 1 . 1 20 20 THR H H 1 9.498916933 0 . 1 . . . . . 20 THR H . 52316 1 47 . 1 . 1 20 20 THR HA H 1 4.577325806 0 . 1 . . . . . 20 THR HA . 52316 1 48 . 1 . 1 21 21 CYS H H 1 8.761094893 0 . 1 . . . . . 21 CYS H . 52316 1 49 . 1 . 1 21 21 CYS HA H 1 4.830983765 0 . 1 . . . . . 21 CYS HA . 52316 1 50 . 1 . 1 22 22 ASP H H 1 8.271817939 0 . 1 . . . . . 22 ASP H . 52316 1 51 . 1 . 1 22 22 ASP HA H 1 5.000324121 0 . 1 . . . . . 22 ASP HA . 52316 1 52 . 1 . 1 23 23 PRO HA H 1 4.938269763 0.000489058 . 1 . . . . . 23 PRO HA . 52316 1 53 . 1 . 1 23 23 PRO HD2 H 1 3.498587754 0 . 2 . . . . . 23 PRO HD2 . 52316 1 54 . 1 . 1 23 23 PRO HD3 H 1 3.446376762 0 . 2 . . . . . 23 PRO HD3 . 52316 1 55 . 1 . 1 24 24 TRP H H 1 8.94787649 0 . 1 . . . . . 24 TRP H . 52316 1 56 . 1 . 1 24 24 TRP HA H 1 4.318523441 0 . 1 . . . . . 24 TRP HA . 52316 1 57 . 1 . 1 25 25 PRO HA H 1 3.530373898 0 . 1 . . . . . 25 PRO HA . 52316 1 58 . 1 . 1 25 25 PRO HD2 H 1 3.531256708 0 . 2 . . . . . 25 PRO HD# . 52316 1 59 . 1 . 1 25 25 PRO HD3 H 1 3.531256708 0 . 2 . . . . . 25 PRO HD# . 52316 1 60 . 1 . 1 26 26 VAL H H 1 9.546975841 0 . 1 . . . . . 26 VAL H . 52316 1 61 . 1 . 1 26 26 VAL HA H 1 3.771942183 0 . 1 . . . . . 26 VAL HA . 52316 1 62 . 1 . 1 27 27 CYS H H 1 7.157066035 0 . 1 . . . . . 27 CYS H . 52316 1 63 . 1 . 1 27 27 CYS HA H 1 5.023679845 0 . 1 . . . . . 27 CYS HA . 52316 1 64 . 1 . 1 28 28 SER H H 1 9.880589482 0 . 1 . . . . . 28 SER H . 52316 1 65 . 1 . 1 28 28 SER HA H 1 5.137572646 0 . 1 . . . . . 28 SER HA . 52316 1 66 . 1 . 1 29 29 LYS H H 1 8.724429404 0 . 1 . . . . . 29 LYS H . 52316 1 67 . 1 . 1 29 29 LYS HA H 1 4.83631561 0 . 1 . . . . . 29 LYS HA . 52316 1 68 . 1 . 1 30 30 ASN H H 1 9.582648572 0 . 1 . . . . . 30 ASN H . 52316 1 69 . 1 . 1 30 30 ASN HA H 1 4.381436685 0 . 1 . . . . . 30 ASN HA . 52316 1 stop_ save_