data_35024 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 35024 _Entry.Title ; NMR study of the lasso peptide syanodin I (1-16) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-10-16 _Entry.Accession_date 2025-10-16 _Entry.Last_release_date 2025-11-18 _Entry.Original_release_date 2025-11-18 _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 M. Santos-Fernandez M. . . . 35024 2 K. 'Jeanne Dit Fouque' K. . . . 35024 3 U. Karki U. . . . 35024 4 A. Blond A. . . . 35024 5 R. Idir R. . . . 35024 6 N. Asgharihosseinpour N. . . . 35024 7 S. Zirah S. . . . 35024 8 P. Chapagain P. . . . 35024 9 J. Hegemann J. . . . 35024 10 F. Fernandez-Lima F. . . . 35024 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'UNKNOWN FUNCTION' . 35024 'lasso peptide' . 35024 syanodin . 35024 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 35024 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 50 35024 '1H chemical shifts' 90 35024 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 . . 2026-04-22 . original BMRB . 35024 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9T02 'BMRB Entry Tracking System' 35024 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 35024 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 41979354 _Citation.DOI 10.1021/acs.biochem.6c00020 _Citation.Full_citation . _Citation.Title ; Structural Landscape of Syanodin I Lasso Peptide ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-4995 _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 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 Miguel Santos-Fernandez M. . . . 35024 1 2 Kevin 'Jeanne Dit Fouque' K. . . . 35024 1 3 Ukesh Karki U. . . . 35024 1 4 Alain Blond A. . . . 35024 1 5 Ryane Idir R. . . . 35024 1 6 Negin Asgharihosseinpour N. . . . 35024 1 7 Severine Zirah S. . . . 35024 1 8 Prem Chapagain P. . . . 35024 1 9 Alexander Mebel A. M. . . 35024 1 10 Julian Hegemann J. D. . . 35024 1 11 Francisco Fernandez-Lima F. . . . 35024 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 35024 _Assembly.ID 1 _Assembly.Name 'Syanodin I (1-16)' _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 . . . . . . 35024 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 35024 _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 ; GISGGTVDAPAGQGLA ; _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 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1370.467 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Lasso peptide: isopeptidic bond between N-terminus and side chain of D9' _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 . 35024 1 2 . ILE . 35024 1 3 . SER . 35024 1 4 . GLY . 35024 1 5 . GLY . 35024 1 6 . THR . 35024 1 7 . VAL . 35024 1 8 . ASP . 35024 1 9 . ALA . 35024 1 10 . PRO . 35024 1 11 . ALA . 35024 1 12 . GLY . 35024 1 13 . GLN . 35024 1 14 . GLY . 35024 1 15 . LEU . 35024 1 16 . ALA . 35024 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 35024 1 . ILE 2 2 35024 1 . SER 3 3 35024 1 . GLY 4 4 35024 1 . GLY 5 5 35024 1 . THR 6 6 35024 1 . VAL 7 7 35024 1 . ASP 8 8 35024 1 . ALA 9 9 35024 1 . PRO 10 10 35024 1 . ALA 11 11 35024 1 . GLY 12 12 35024 1 . GLN 13 13 35024 1 . GLY 14 14 35024 1 . LEU 15 15 35024 1 . ALA 16 16 35024 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 35024 _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 . 13690 organism . 'Sphingobium yanoikuyae' 'Sphingobium yanoikuyae' . . Bacteria . Sphingobium yanoikuyae . . . . . . . . . . . . . 35024 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 35024 _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 BL21(DE3)' . . 469008 . . . . . . . . pET41a . . . 35024 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 35024 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '2 mM NA- Syanodin, methanol' _Sample.Aggregate_sample_number . _Sample.Solvent_system methanol _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 Syanodin 'natural abundance' . . 1 $entity_1 . . 2 . . mM . . . . 35024 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 35024 _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' 0 . mM 35024 1 pH 7 . pH 35024 1 pressure 1 . atm 35024 1 temperature 283 . K 35024 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 35024 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 35024 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 35024 1 'data analysis' . 35024 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 35024 _Software.ID 2 _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' . . 35024 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 35024 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 35024 _Software.ID 3 _Software.Type . _Software.Name AURELIA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Neidig, Geyer, Gorler, Antz, Saffrich, Beneicke, Kalbitzer' . . 35024 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 35024 3 'peak picking' . 35024 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 35024 _Software.ID 4 _Software.Type . _Software.Name CHARMM _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Karplus . . 35024 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'geometry optimization' . 35024 4 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 35024 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 35024 _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' . 600 . . . 35024 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 35024 _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 NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 35024 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 35024 1 3 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 35024 1 4 '2D DQF-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 35024 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 35024 1 6 '2D 1H-13C HMBC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 35024 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 35024 _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 . . . . . 35024 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 35024 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 35024 _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 NOESY' . . . 35024 1 2 '2D 1H-1H TOCSY' . . . 35024 1 3 '2D 1H-1H COSY' . . . 35024 1 4 '2D DQF-COSY' . . . 35024 1 5 '2D 1H-13C HSQC' . . . 35024 1 6 '2D 1H-13C HMBC' . . . 35024 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 7.23 0.02 . 1 . . . . A 1 GLY H1 . 35024 1 2 . 1 . 1 1 1 GLY HA2 H 1 3.52 0.02 . 2 . . . . A 1 GLY HA2 . 35024 1 3 . 1 . 1 1 1 GLY HA3 H 1 3.52 0.02 . 2 . . . . A 1 GLY HA3 . 35024 1 4 . 1 . 1 1 1 GLY C C 13 170.55 0.3 . 1 . . . . A 1 GLY C . 35024 1 5 . 1 . 1 1 1 GLY CA C 13 42.75 0.3 . 1 . . . . A 1 GLY CA . 35024 1 6 . 1 . 1 2 2 ILE H H 1 8.83 0.02 . 1 . . . . A 2 ILE H . 35024 1 7 . 1 . 1 2 2 ILE HA H 1 4.67 0.02 . 1 . . . . A 2 ILE HA . 35024 1 8 . 1 . 1 2 2 ILE HB H 1 2.17 0.02 . 1 . . . . A 2 ILE HB . 35024 1 9 . 1 . 1 2 2 ILE HG12 H 1 1.16 0.02 . 2 . . . . A 2 ILE HG12 . 35024 1 10 . 1 . 1 2 2 ILE HG13 H 1 1.33 0.02 . 2 . . . . A 2 ILE HG13 . 35024 1 11 . 1 . 1 2 2 ILE HG21 H 1 0.87 0.02 . 1 . . . . A 2 ILE HG21 . 35024 1 12 . 1 . 1 2 2 ILE HG22 H 1 0.87 0.02 . 1 . . . . A 2 ILE HG22 . 35024 1 13 . 1 . 1 2 2 ILE HG23 H 1 0.87 0.02 . 1 . . . . A 2 ILE HG23 . 35024 1 14 . 1 . 1 2 2 ILE HD11 H 1 0.9 0.02 . 1 . . . . A 2 ILE HD11 . 35024 1 15 . 1 . 1 2 2 ILE HD12 H 1 0.9 0.02 . 1 . . . . A 2 ILE HD12 . 35024 1 16 . 1 . 1 2 2 ILE HD13 H 1 0.9 0.02 . 1 . . . . A 2 ILE HD13 . 35024 1 17 . 1 . 1 2 2 ILE C C 13 174.95 0.3 . 1 . . . . A 2 ILE C . 35024 1 18 . 1 . 1 2 2 ILE CA C 13 59.49 0.3 . 1 . . . . A 2 ILE CA . 35024 1 19 . 1 . 1 2 2 ILE CB C 13 39.05 0.3 . 1 . . . . A 2 ILE CB . 35024 1 20 . 1 . 1 2 2 ILE CG1 C 13 24.9 0.3 . 4 1 . . . A 2 ILE CG1 . 35024 1 21 . 1 . 1 2 2 ILE CG2 C 13 16.35 0.3 . 4 1 . . . A 2 ILE CG2 . 35024 1 22 . 1 . 1 2 2 ILE CD1 C 13 12.44 0.3 . 1 . . . . A 2 ILE CD1 . 35024 1 23 . 1 . 1 3 3 SER H H 1 8.16 0.02 . 1 . . . . A 3 SER H . 35024 1 24 . 1 . 1 3 3 SER HA H 1 4.25 0.02 . 1 . . . . A 3 SER HA . 35024 1 25 . 1 . 1 3 3 SER HB2 H 1 3.89 0.02 . 2 . . . . A 3 SER HB2 . 35024 1 26 . 1 . 1 3 3 SER HB3 H 1 3.89 0.02 . 2 . . . . A 3 SER HB3 . 35024 1 27 . 1 . 1 3 3 SER C C 13 172.59 0.3 . 1 . . . . A 3 SER C . 35024 1 28 . 1 . 1 3 3 SER CA C 13 51.09 0.3 . 1 . . . . A 3 SER CA . 35024 1 29 . 1 . 1 3 3 SER CB C 13 63.02 0.3 . 1 . . . . A 3 SER CB . 35024 1 30 . 1 . 1 4 4 GLY H H 1 9.22 0.02 . 1 . . . . A 4 GLY H . 35024 1 31 . 1 . 1 4 4 GLY HA2 H 1 3.33 0.02 . 2 . . . . A 4 GLY HA2 . 35024 1 32 . 1 . 1 4 4 GLY HA3 H 1 3.33 0.02 . 2 . . . . A 4 GLY HA3 . 35024 1 33 . 1 . 1 5 5 GLY H H 1 7.86 0.02 . 1 . . . . A 5 GLY H . 35024 1 34 . 1 . 1 5 5 GLY HA2 H 1 3.47 0.02 . 2 . . . . A 5 GLY HA2 . 35024 1 35 . 1 . 1 5 5 GLY HA3 H 1 3.47 0.02 . 2 . . . . A 5 GLY HA3 . 35024 1 36 . 1 . 1 5 5 GLY C C 13 171.05 0.3 . 1 . . . . A 5 GLY C . 35024 1 37 . 1 . 1 5 5 GLY CA C 13 42.5 0.3 . 1 . . . . A 5 GLY CA . 35024 1 38 . 1 . 1 6 6 THR H H 1 7.98 0.02 . 1 . . . . A 6 THR H . 35024 1 39 . 1 . 1 6 6 THR HA H 1 4.6 0.02 . 1 . . . . A 6 THR HA . 35024 1 40 . 1 . 1 6 6 THR HB H 1 4.52 0.02 . 1 . . . . A 6 THR HB . 35024 1 41 . 1 . 1 6 6 THR HG21 H 1 1.05 0.02 . 1 . . . . A 6 THR HG21 . 35024 1 42 . 1 . 1 6 6 THR HG22 H 1 1.05 0.02 . 1 . . . . A 6 THR HG22 . 35024 1 43 . 1 . 1 6 6 THR HG23 H 1 1.05 0.02 . 1 . . . . A 6 THR HG23 . 35024 1 44 . 1 . 1 6 6 THR C C 13 173.28 0.3 . 1 . . . . A 6 THR C . 35024 1 45 . 1 . 1 6 6 THR CA C 13 58.88 0.3 . 1 . . . . A 6 THR CA . 35024 1 46 . 1 . 1 6 6 THR CB C 13 67.65 0.3 . 1 . . . . A 6 THR CB . 35024 1 47 . 1 . 1 6 6 THR CG2 C 13 19.89 0.3 . 1 . . . . A 6 THR CG2 . 35024 1 48 . 1 . 1 7 7 VAL H H 1 8.42 0.02 . 1 . . . . A 7 VAL H . 35024 1 49 . 1 . 1 7 7 VAL HA H 1 3.83 0.02 . 1 . . . . A 7 VAL HA . 35024 1 50 . 1 . 1 7 7 VAL HB H 1 1.93 0.02 . 1 . . . . A 7 VAL HB . 35024 1 51 . 1 . 1 7 7 VAL HG11 H 1 0.91 0.02 . 2 . . . . A 7 VAL HG11 . 35024 1 52 . 1 . 1 7 7 VAL HG12 H 1 0.91 0.02 . 2 . . . . A 7 VAL HG12 . 35024 1 53 . 1 . 1 7 7 VAL HG13 H 1 0.91 0.02 . 2 . . . . A 7 VAL HG13 . 35024 1 54 . 1 . 1 7 7 VAL HG21 H 1 0.91 0.02 . 2 . . . . A 7 VAL HG21 . 35024 1 55 . 1 . 1 7 7 VAL HG22 H 1 0.91 0.02 . 2 . . . . A 7 VAL HG22 . 35024 1 56 . 1 . 1 7 7 VAL HG23 H 1 0.91 0.02 . 2 . . . . A 7 VAL HG23 . 35024 1 57 . 1 . 1 7 7 VAL CA C 13 63.97 0.3 . 1 . . . . A 7 VAL CA . 35024 1 58 . 1 . 1 7 7 VAL CB C 13 30.61 0.3 . 1 . . . . A 7 VAL CB . 35024 1 59 . 1 . 1 7 7 VAL CG1 C 13 20.14 0.3 . 2 . . . . A 7 VAL CG1 . 35024 1 60 . 1 . 1 7 7 VAL CG2 C 13 20.14 0.3 . 2 . . . . A 7 VAL CG2 . 35024 1 61 . 1 . 1 8 8 ASP H H 1 7.45 0.02 . 1 . . . . A 8 ASP H . 35024 1 62 . 1 . 1 8 8 ASP HA H 1 5.02 0.02 . 1 . . . . A 8 ASP HA . 35024 1 63 . 1 . 1 8 8 ASP HB2 H 1 2.38 0.02 . 2 . . . . A 8 ASP HB2 . 35024 1 64 . 1 . 1 8 8 ASP HB3 H 1 2.38 0.02 . 2 . . . . A 8 ASP HB3 . 35024 1 65 . 1 . 1 8 8 ASP C C 13 170.81 0.3 . 1 . . . . A 8 ASP C . 35024 1 66 . 1 . 1 8 8 ASP CA C 13 49.73 0.3 . 1 . . . . A 8 ASP CA . 35024 1 67 . 1 . 1 8 8 ASP CB C 13 41.94 0.3 . 1 . . . . A 8 ASP CB . 35024 1 68 . 1 . 1 8 8 ASP CG C 13 171.48 0.3 . 1 . . . . A 8 ASP CG . 35024 1 69 . 1 . 1 9 9 ALA H H 1 8.8 0.02 . 1 . . . . A 9 ALA H . 35024 1 70 . 1 . 1 9 9 ALA HA H 1 4.4 0.02 . 1 . . . . A 9 ALA HA . 35024 1 71 . 1 . 1 9 9 ALA HB1 H 1 1.33 0.02 . 1 . . . . A 9 ALA HB1 . 35024 1 72 . 1 . 1 9 9 ALA HB2 H 1 1.33 0.02 . 1 . . . . A 9 ALA HB2 . 35024 1 73 . 1 . 1 9 9 ALA HB3 H 1 1.33 0.02 . 1 . . . . A 9 ALA HB3 . 35024 1 74 . 1 . 1 9 9 ALA C C 13 175.09 0.3 . 1 . . . . A 9 ALA C . 35024 1 75 . 1 . 1 9 9 ALA CA C 13 47.93 0.3 . 1 . . . . A 9 ALA CA . 35024 1 76 . 1 . 1 9 9 ALA CB C 13 16.35 0.3 . 1 . . . . A 9 ALA CB . 35024 1 77 . 1 . 1 10 10 PRO HA H 1 4.27 0.02 . 1 . . . . A 10 PRO HA . 35024 1 78 . 1 . 1 10 10 PRO HB2 H 1 2.11 0.02 . 2 . . . . A 10 PRO HB2 . 35024 1 79 . 1 . 1 10 10 PRO HB3 H 1 2.11 0.02 . 2 . . . . A 10 PRO HB3 . 35024 1 80 . 1 . 1 10 10 PRO HG2 H 1 1.96 0.02 . 2 . . . . A 10 PRO HG2 . 35024 1 81 . 1 . 1 10 10 PRO HG3 H 1 1.96 0.02 . 2 . . . . A 10 PRO HG3 . 35024 1 82 . 1 . 1 10 10 PRO HD2 H 1 3.21 0.02 . 2 . . . . A 10 PRO HD2 . 35024 1 83 . 1 . 1 10 10 PRO HD3 H 1 3.21 0.02 . 2 . . . . A 10 PRO HD3 . 35024 1 84 . 1 . 1 10 10 PRO C C 13 175.26 0.3 . 1 . . . . A 10 PRO C . 35024 1 85 . 1 . 1 10 10 PRO CA C 13 63.4 0.3 . 1 . . . . A 10 PRO CA . 35024 1 86 . 1 . 1 10 10 PRO CB C 13 33.02 0.3 . 1 . . . . A 10 PRO CB . 35024 1 87 . 1 . 1 10 10 PRO CG C 13 23.79 0.3 . 1 . . . . A 10 PRO CG . 35024 1 88 . 1 . 1 10 10 PRO CD C 13 48.34 0.3 . 1 . . . . A 10 PRO CD . 35024 1 89 . 1 . 1 11 11 ALA H H 1 8.36 0.02 . 1 . . . . A 11 ALA H . 35024 1 90 . 1 . 1 11 11 ALA HA H 1 4.51 0.02 . 1 . . . . A 11 ALA HA . 35024 1 91 . 1 . 1 11 11 ALA HB1 H 1 1.56 0.02 . 1 . . . . A 11 ALA HB1 . 35024 1 92 . 1 . 1 11 11 ALA HB2 H 1 1.56 0.02 . 1 . . . . A 11 ALA HB2 . 35024 1 93 . 1 . 1 11 11 ALA HB3 H 1 1.56 0.02 . 1 . . . . A 11 ALA HB3 . 35024 1 94 . 1 . 1 11 11 ALA C C 13 172.59 0.3 . 1 . . . . A 11 ALA C . 35024 1 95 . 1 . 1 11 11 ALA CA C 13 58.96 0.3 . 1 . . . . A 11 ALA CA . 35024 1 96 . 1 . 1 11 11 ALA CB C 13 16.12 0.3 . 1 . . . . A 11 ALA CB . 35024 1 97 . 1 . 1 12 12 GLY H H 1 7.76 0.02 . 1 . . . . A 12 GLY H . 35024 1 98 . 1 . 1 12 12 GLY HA2 H 1 3.5 0.02 . 2 . . . . A 12 GLY HA2 . 35024 1 99 . 1 . 1 12 12 GLY HA3 H 1 3.5 0.02 . 2 . . . . A 12 GLY HA3 . 35024 1 100 . 1 . 1 12 12 GLY CA C 13 44.34 0.3 . 1 . . . . A 12 GLY CA . 35024 1 101 . 1 . 1 13 13 GLN H H 1 7.81 0.02 . 1 . . . . A 13 GLN H . 35024 1 102 . 1 . 1 13 13 GLN HA H 1 4.62 0.02 . 1 . . . . A 13 GLN HA . 35024 1 103 . 1 . 1 13 13 GLN HB2 H 1 1.99 0.02 . 2 . . . . A 13 GLN HB2 . 35024 1 104 . 1 . 1 13 13 GLN HB3 H 1 1.99 0.02 . 2 . . . . A 13 GLN HB3 . 35024 1 105 . 1 . 1 13 13 GLN HG2 H 1 2.54 0.02 . 2 . . . . A 13 GLN HG2 . 35024 1 106 . 1 . 1 13 13 GLN HG3 H 1 2.54 0.02 . 2 . . . . A 13 GLN HG3 . 35024 1 107 . 1 . 1 13 13 GLN HE21 H 1 6.82 0.02 . 2 . . . . A 13 GLN HE21 . 35024 1 108 . 1 . 1 13 13 GLN HE22 H 1 6.82 0.02 . 2 . . . . A 13 GLN HE22 . 35024 1 109 . 1 . 1 13 13 GLN C C 13 178.65 0.3 . 1 . . . . A 13 GLN C . 35024 1 110 . 1 . 1 13 13 GLN CA C 13 53.91 0.3 . 1 . . . . A 13 GLN CA . 35024 1 111 . 1 . 1 13 13 GLN CB C 13 28.3 0.3 . 1 . . . . A 13 GLN CB . 35024 1 112 . 1 . 1 13 13 GLN CG C 13 31.99 0.3 . 1 . . . . A 13 GLN CG . 35024 1 113 . 1 . 1 14 14 GLY H H 1 8.76 0.02 . 1 . . . . A 14 GLY H . 35024 1 114 . 1 . 1 14 14 GLY HA2 H 1 3.33 0.02 . 2 . . . . A 14 GLY HA2 . 35024 1 115 . 1 . 1 14 14 GLY HA3 H 1 3.33 0.02 . 2 . . . . A 14 GLY HA3 . 35024 1 116 . 1 . 1 15 15 LEU H H 1 8.2 0.02 . 1 . . . . A 15 LEU H . 35024 1 117 . 1 . 1 15 15 LEU HA H 1 4.43 0.02 . 1 . . . . A 15 LEU HA . 35024 1 118 . 1 . 1 15 15 LEU HB2 H 1 1.6 0.02 . 2 . . . . A 15 LEU HB2 . 35024 1 119 . 1 . 1 15 15 LEU HB3 H 1 1.6 0.02 . 2 . . . . A 15 LEU HB3 . 35024 1 120 . 1 . 1 15 15 LEU HG H 1 1.62 0.02 . 1 . . . . A 15 LEU HG . 35024 1 121 . 1 . 1 15 15 LEU HD11 H 1 0.91 0.02 . 2 . . . . A 15 LEU HD11 . 35024 1 122 . 1 . 1 15 15 LEU HD12 H 1 0.91 0.02 . 2 . . . . A 15 LEU HD12 . 35024 1 123 . 1 . 1 15 15 LEU HD13 H 1 0.91 0.02 . 2 . . . . A 15 LEU HD13 . 35024 1 124 . 1 . 1 15 15 LEU HD21 H 1 0.91 0.02 . 2 . . . . A 15 LEU HD21 . 35024 1 125 . 1 . 1 15 15 LEU HD22 H 1 0.91 0.02 . 2 . . . . A 15 LEU HD22 . 35024 1 126 . 1 . 1 15 15 LEU HD23 H 1 0.91 0.02 . 2 . . . . A 15 LEU HD23 . 35024 1 127 . 1 . 1 15 15 LEU C C 13 173.95 0.3 . 1 . . . . A 15 LEU C . 35024 1 128 . 1 . 1 15 15 LEU CA C 13 53.13 0.3 . 1 . . . . A 15 LEU CA . 35024 1 129 . 1 . 1 15 15 LEU CB C 13 41.83 0.3 . 1 . . . . A 15 LEU CB . 35024 1 130 . 1 . 1 15 15 LEU CG C 13 25.78 0.3 . 1 . . . . A 15 LEU CG . 35024 1 131 . 1 . 1 15 15 LEU CD1 C 13 21.55 0.3 . 2 . . . . A 15 LEU CD1 . 35024 1 132 . 1 . 1 15 15 LEU CD2 C 13 21.55 0.3 . 2 . . . . A 15 LEU CD2 . 35024 1 133 . 1 . 1 16 16 ALA H H 1 7.95 0.02 . 1 . . . . A 16 ALA H . 35024 1 134 . 1 . 1 16 16 ALA HA H 1 4.22 0.02 . 1 . . . . A 16 ALA HA . 35024 1 135 . 1 . 1 16 16 ALA HB1 H 1 1.39 0.02 . 1 . . . . A 16 ALA HB1 . 35024 1 136 . 1 . 1 16 16 ALA HB2 H 1 1.39 0.02 . 1 . . . . A 16 ALA HB2 . 35024 1 137 . 1 . 1 16 16 ALA HB3 H 1 1.39 0.02 . 1 . . . . A 16 ALA HB3 . 35024 1 138 . 1 . 1 16 16 ALA C C 13 178.23 0.3 . 1 . . . . A 16 ALA C . 35024 1 139 . 1 . 1 16 16 ALA CA C 13 51.09 0.3 . 1 . . . . A 16 ALA CA . 35024 1 140 . 1 . 1 16 16 ALA CB C 13 18.58 0.3 . 1 . . . . A 16 ALA CB . 35024 1 stop_ save_