data_4461 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4461 _Entry.Title ; 1H NMR Solution Structure of Cycloviolacin O1 - A Macro-cyclic Polypeptide Isolated from Viola odorat ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1999-11-17 _Entry.Accession_date 1999-11-17 _Entry.Last_release_date 1999-11-21 _Entry.Original_release_date 1999-11-21 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 David Craik . J. . . 4461 2 Norelle Daly . L. . . 4461 3 Trudy Bond . . . . 4461 4 Clement Waine . . . . 4461 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4461 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 152 4461 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 . . 2000-03-23 . original BMRB . 4461 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1DF6 'BMRB Entry Tracking System' 4461 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4461 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 20069951 _Citation.DOI . _Citation.PubMed_ID 10600388 _Citation.Full_citation . _Citation.Title ; Plant Cyclotides - a unique family of cyclic and knotted proteins that defines the cyclic cystine knot structural moti ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 294 _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 1327 _Citation.Page_last 1336 _Citation.Year 1999 _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 David Craik . J. . . 4461 1 2 Norelle Daly . L. . . 4461 1 3 Trudy Bond . . . . 4461 1 4 Clement Waine . . . . 4461 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_cck_system _Assembly.Sf_category assembly _Assembly.Sf_framecode cck_system _Assembly.Entry_ID 4461 _Assembly.ID 1 _Assembly.Name 'Cycloviolacin O1' _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 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4461 1 stop_ 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 cck 1 $cck . . yes native . . . . . 4461 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 28 28 SG . 1 . 1 CYS 15 15 SG . . . 1 CYS SG . . . 18 CYS SG 4461 1 2 disulfide single . 1 . 1 CYS 2 2 SG . 1 . 1 CYS 17 17 SG . . . 5 CYS SG . . . 20 CYS SG 4461 1 3 disulfide single . 1 . 1 CYS 7 7 SG . 1 . 1 CYS 22 22 SG . . . 10 CYS SG . . . 25 CYS SG 4461 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1DF6 . 'A Chain A, 1h Nmr Solution Structure Of Cycloviolacin O1' . . . . 4461 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Cycloviolacin O1' system 4461 1 cck abbreviation 4461 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cck _Entity.Sf_category entity _Entity.Sf_framecode cck _Entity.Entry_ID 4461 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name cyclotide _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 ; SCVYIPCTVTALLGCSCSNR VCYNGIPCAE ; _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 . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _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 . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3116 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'three disulfide bonds that form a knotted core and the backbone is cyclic via a covalent peptide bond' _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes PDB 1DF6 . '1h Nmr Solution Structure Of Cycloviolacin O1' . . . . . 96.67 30 100.00 100.00 1.16e-07 . . . . 4461 1 2 yes PDB 1NBJ . 'High-Resolution Solution Structure Of Cycloviolacin O1' . . . . . 90.00 30 100.00 100.00 1.62e-06 . . . . 4461 1 3 yes SWISS-PROT P82230 . Cycloviolacin-O1 . . . . . 80.00 30 100.00 100.00 1.89e-04 . . . . 4461 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID cck abbreviation 4461 1 cyclotide common 4461 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 4 SER . 4461 1 2 5 CYS . 4461 1 3 6 VAL . 4461 1 4 7 TYR . 4461 1 5 8 ILE . 4461 1 6 9 PRO . 4461 1 7 10 CYS . 4461 1 8 11 THR . 4461 1 9 12 VAL . 4461 1 10 13 THR . 4461 1 11 14 ALA . 4461 1 12 15 LEU . 4461 1 13 16 LEU . 4461 1 14 17 GLY . 4461 1 15 18 CYS . 4461 1 16 19 SER . 4461 1 17 20 CYS . 4461 1 18 21 SER . 4461 1 19 22 ASN . 4461 1 20 23 ARG . 4461 1 21 24 VAL . 4461 1 22 25 CYS . 4461 1 23 26 TYR . 4461 1 24 27 ASN . 4461 1 25 28 GLY . 4461 1 26 29 ILE . 4461 1 27 30 PRO . 4461 1 28 1 CYS . 4461 1 29 2 ALA . 4461 1 30 3 GLU . 4461 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 . SER 1 1 4461 1 . CYS 2 2 4461 1 . VAL 3 3 4461 1 . TYR 4 4 4461 1 . ILE 5 5 4461 1 . PRO 6 6 4461 1 . CYS 7 7 4461 1 . THR 8 8 4461 1 . VAL 9 9 4461 1 . THR 10 10 4461 1 . ALA 11 11 4461 1 . LEU 12 12 4461 1 . LEU 13 13 4461 1 . GLY 14 14 4461 1 . CYS 15 15 4461 1 . SER 16 16 4461 1 . CYS 17 17 4461 1 . SER 18 18 4461 1 . ASN 19 19 4461 1 . ARG 20 20 4461 1 . VAL 21 21 4461 1 . CYS 22 22 4461 1 . TYR 23 23 4461 1 . ASN 24 24 4461 1 . GLY 25 25 4461 1 . ILE 26 26 4461 1 . PRO 27 27 4461 1 . CYS 28 28 4461 1 . ALA 29 29 4461 1 . GLU 30 30 4461 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 4461 _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 $cck . 97441 organism . 'Violaceae odorata' Viola . . Eukaryota . Violaceae odorata . . . . . . . . . . . . . 4461 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 4461 _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 $cck . 'purified from the natural source' . . . . . . . . . . . . . . . . 4461 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_ss1559 _Sample.Sf_category sample _Sample.Sf_framecode ss1559 _Sample.Entry_ID 4461 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 cyclotide . . . 1 $cck . . 1.6 . . mM . . . . 4461 1 stop_ save_ ####################### # Sample conditions # ####################### save_ss1559-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode ss1559-cond_1 _Sample_condition_list.Entry_ID 4461 _Sample_condition_list.ID 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 pH 3.6 0.3 na 4461 1 temperature 298 2 K 4461 1 stop_ save_ ############################ # Computer software used # ############################ save_PROCHECK-NMR _Software.Sf_category software _Software.Sf_framecode PROCHECK-NMR _Software.Entry_ID 4461 _Software.ID 1 _Software.Type . _Software.Name ProcheckNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Ramachandran plot' 4461 1 stop_ save_ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 4461 _Software.ID 2 _Software.Type . _Software.Name X-PLOR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Structure Calculations and energy minimizations' 4461 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_one _NMR_spectrometer.Entry_ID 4461 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_two _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_two _NMR_spectrometer.Entry_ID 4461 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4461 _NMR_spectrometer_list.ID 1 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_one Bruker AMX . 500 . . . 4461 1 2 NMR_spectrometer_two Bruker DMX . 750 . . . 4461 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 4461 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4461 1 2 '2D 1H-1H NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4461 1 3 '2D 1H-1H E-COSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4461 1 4 '2D 1H-1H DQF-COSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4461 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4461 _Chem_shift_reference.ID 1 _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 0.0 internal direct 1.0 . . . . . 4461 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_chem_shift1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift1 _Assigned_chem_shift_list.Entry_ID 4461 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $ss1559-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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' 1 $ss1559 . 4461 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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 SER H H 1 8.91 0.01 . 1 . . . . . . . . . 4461 1 2 . 1 1 1 1 SER HA H 1 4.69 0.01 . 1 . . . . . . . . . 4461 1 3 . 1 1 1 1 SER HB2 H 1 3.88 0.01 . 2 . . . . . . . . . 4461 1 4 . 1 1 1 1 SER HB3 H 1 4.01 0.01 . 2 . . . . . . . . . 4461 1 5 . 1 1 2 2 CYS H H 1 8.24 0.01 . 1 . . . . . . . . . 4461 1 6 . 1 1 2 2 CYS HA H 1 5.35 0.01 . 1 . . . . . . . . . 4461 1 7 . 1 1 2 2 CYS HB2 H 1 3.13 0.01 . 2 . . . . . . . . . 4461 1 8 . 1 1 2 2 CYS HB3 H 1 3.27 0.01 . 2 . . . . . . . . . 4461 1 9 . 1 1 3 3 VAL H H 1 7.94 0.01 . 1 . . . . . . . . . 4461 1 10 . 1 1 3 3 VAL HA H 1 3.43 0.01 . 1 . . . . . . . . . 4461 1 11 . 1 1 3 3 VAL HB H 1 1.44 0.01 . 1 . . . . . . . . . 4461 1 12 . 1 1 3 3 VAL HG11 H 1 0.30 0.01 . 2 . . . . . . . . . 4461 1 13 . 1 1 3 3 VAL HG12 H 1 0.30 0.01 . 2 . . . . . . . . . 4461 1 14 . 1 1 3 3 VAL HG13 H 1 0.30 0.01 . 2 . . . . . . . . . 4461 1 15 . 1 1 3 3 VAL HG21 H 1 0.93 0.01 . 2 . . . . . . . . . 4461 1 16 . 1 1 3 3 VAL HG22 H 1 0.93 0.01 . 2 . . . . . . . . . 4461 1 17 . 1 1 3 3 VAL HG23 H 1 0.93 0.01 . 2 . . . . . . . . . 4461 1 18 . 1 1 4 4 TYR H H 1 8.20 0.01 . 1 . . . . . . . . . 4461 1 19 . 1 1 4 4 TYR HA H 1 4.61 0.01 . 1 . . . . . . . . . 4461 1 20 . 1 1 4 4 TYR HB2 H 1 2.89 0.01 . 2 . . . . . . . . . 4461 1 21 . 1 1 4 4 TYR HB3 H 1 3.19 0.01 . 2 . . . . . . . . . 4461 1 22 . 1 1 5 5 ILE H H 1 7.58 0.01 . 1 . . . . . . . . . 4461 1 23 . 1 1 5 5 ILE HA H 1 4.67 0.01 . 1 . . . . . . . . . 4461 1 24 . 1 1 5 5 ILE HB H 1 1.90 0.01 . 1 . . . . . . . . . 4461 1 25 . 1 1 5 5 ILE HG12 H 1 1.50 0.01 . 2 . . . . . . . . . 4461 1 26 . 1 1 5 5 ILE HG13 H 1 1.01 0.01 . 2 . . . . . . . . . 4461 1 27 . 1 1 6 6 PRO HA H 1 4.44 0.01 . 1 . . . . . . . . . 4461 1 28 . 1 1 6 6 PRO HB2 H 1 2.31 0.01 . 2 . . . . . . . . . 4461 1 29 . 1 1 6 6 PRO HG2 H 1 1.87 0.01 . 2 . . . . . . . . . 4461 1 30 . 1 1 6 6 PRO HD2 H 1 3.51 0.01 . 2 . . . . . . . . . 4461 1 31 . 1 1 6 6 PRO HD3 H 1 3.69 0.01 . 2 . . . . . . . . . 4461 1 32 . 1 1 7 7 CYS H H 1 8.33 0.01 . 1 . . . . . . . . . 4461 1 33 . 1 1 7 7 CYS HA H 1 4.05 0.01 . 1 . . . . . . . . . 4461 1 34 . 1 1 7 7 CYS HB2 H 1 2.70 0.01 . 2 . . . . . . . . . 4461 1 35 . 1 1 7 7 CYS HB3 H 1 2.87 0.01 . 2 . . . . . . . . . 4461 1 36 . 1 1 8 8 THR H H 1 8.73 0.01 . 1 . . . . . . . . . 4461 1 37 . 1 1 8 8 THR HA H 1 4.11 0.01 . 1 . . . . . . . . . 4461 1 38 . 1 1 8 8 THR HG21 H 1 1.19 0.01 . 1 . . . . . . . . . 4461 1 39 . 1 1 8 8 THR HG22 H 1 1.19 0.01 . 1 . . . . . . . . . 4461 1 40 . 1 1 8 8 THR HG23 H 1 1.19 0.01 . 1 . . . . . . . . . 4461 1 41 . 1 1 9 9 VAL H H 1 8.84 0.01 . 1 . . . . . . . . . 4461 1 42 . 1 1 9 9 VAL HA H 1 3.95 0.01 . 1 . . . . . . . . . 4461 1 43 . 1 1 9 9 VAL HB H 1 2.00 0.01 . 1 . . . . . . . . . 4461 1 44 . 1 1 9 9 VAL HG11 H 1 0.93 0.01 . 2 . . . . . . . . . 4461 1 45 . 1 1 9 9 VAL HG12 H 1 0.93 0.01 . 2 . . . . . . . . . 4461 1 46 . 1 1 9 9 VAL HG13 H 1 0.93 0.01 . 2 . . . . . . . . . 4461 1 47 . 1 1 9 9 VAL HG21 H 1 1.00 0.01 . 2 . . . . . . . . . 4461 1 48 . 1 1 9 9 VAL HG22 H 1 1.00 0.01 . 2 . . . . . . . . . 4461 1 49 . 1 1 9 9 VAL HG23 H 1 1.00 0.01 . 2 . . . . . . . . . 4461 1 50 . 1 1 10 10 THR H H 1 8.54 0.01 . 1 . . . . . . . . . 4461 1 51 . 1 1 10 10 THR HA H 1 4.27 0.01 . 1 . . . . . . . . . 4461 1 52 . 1 1 10 10 THR HB H 1 4.83 0.01 . 1 . . . . . . . . . 4461 1 53 . 1 1 10 10 THR HG21 H 1 1.13 0.01 . 1 . . . . . . . . . 4461 1 54 . 1 1 10 10 THR HG22 H 1 1.13 0.01 . 1 . . . . . . . . . 4461 1 55 . 1 1 10 10 THR HG23 H 1 1.13 0.01 . 1 . . . . . . . . . 4461 1 56 . 1 1 11 11 ALA H H 1 7.99 0.01 . 1 . . . . . . . . . 4461 1 57 . 1 1 11 11 ALA HA H 1 4.40 0.01 . 1 . . . . . . . . . 4461 1 58 . 1 1 11 11 ALA HB1 H 1 1.41 0.01 . 1 . . . . . . . . . 4461 1 59 . 1 1 11 11 ALA HB2 H 1 1.41 0.01 . 1 . . . . . . . . . 4461 1 60 . 1 1 11 11 ALA HB3 H 1 1.41 0.01 . 1 . . . . . . . . . 4461 1 61 . 1 1 12 12 LEU H H 1 7.95 0.01 . 1 . . . . . . . . . 4461 1 62 . 1 1 12 12 LEU HA H 1 4.18 0.01 . 1 . . . . . . . . . 4461 1 63 . 1 1 12 12 LEU HB2 H 1 1.72 0.01 . 2 . . . . . . . . . 4461 1 64 . 1 1 12 12 LEU HG H 1 1.59 0.01 . 1 . . . . . . . . . 4461 1 65 . 1 1 12 12 LEU HD11 H 1 0.88 0.01 . 2 . . . . . . . . . 4461 1 66 . 1 1 12 12 LEU HD12 H 1 0.88 0.01 . 2 . . . . . . . . . 4461 1 67 . 1 1 12 12 LEU HD13 H 1 0.88 0.01 . 2 . . . . . . . . . 4461 1 68 . 1 1 13 13 LEU H H 1 7.52 0.01 . 1 . . . . . . . . . 4461 1 69 . 1 1 13 13 LEU HA H 1 4.40 0.01 . 1 . . . . . . . . . 4461 1 70 . 1 1 13 13 LEU HB2 H 1 1.75 0.01 . 2 . . . . . . . . . 4461 1 71 . 1 1 13 13 LEU HB3 H 1 1.86 0.01 . 2 . . . . . . . . . 4461 1 72 . 1 1 13 13 LEU HG H 1 1.56 0.01 . 1 . . . . . . . . . 4461 1 73 . 1 1 13 13 LEU HD11 H 1 0.83 0.01 . 2 . . . . . . . . . 4461 1 74 . 1 1 13 13 LEU HD12 H 1 0.83 0.01 . 2 . . . . . . . . . 4461 1 75 . 1 1 13 13 LEU HD13 H 1 0.83 0.01 . 2 . . . . . . . . . 4461 1 76 . 1 1 13 13 LEU HD21 H 1 0.91 0.01 . 2 . . . . . . . . . 4461 1 77 . 1 1 13 13 LEU HD22 H 1 0.91 0.01 . 2 . . . . . . . . . 4461 1 78 . 1 1 13 13 LEU HD23 H 1 0.91 0.01 . 2 . . . . . . . . . 4461 1 79 . 1 1 14 14 GLY H H 1 8.19 0.01 . 1 . . . . . . . . . 4461 1 80 . 1 1 14 14 GLY HA2 H 1 3.76 0.01 . 2 . . . . . . . . . 4461 1 81 . 1 1 14 14 GLY HA3 H 1 4.13 0.01 . 2 . . . . . . . . . 4461 1 82 . 1 1 15 15 CYS H H 1 7.69 0.01 . 1 . . . . . . . . . 4461 1 83 . 1 1 15 15 CYS HA H 1 4.69 0.01 . 1 . . . . . . . . . 4461 1 84 . 1 1 15 15 CYS HB2 H 1 2.49 0.01 . 2 . . . . . . . . . 4461 1 85 . 1 1 15 15 CYS HB3 H 1 3.52 0.01 . 2 . . . . . . . . . 4461 1 86 . 1 1 16 16 SER H H 1 9.09 0.01 . 1 . . . . . . . . . 4461 1 87 . 1 1 16 16 SER HA H 1 4.63 0.01 . 1 . . . . . . . . . 4461 1 88 . 1 1 16 16 SER HB2 H 1 3.80 0.01 . 2 . . . . . . . . . 4461 1 89 . 1 1 17 17 CYS H H 1 8.77 0.01 . 1 . . . . . . . . . 4461 1 90 . 1 1 17 17 CYS HA H 1 4.54 0.01 . 1 . . . . . . . . . 4461 1 91 . 1 1 17 17 CYS HB2 H 1 3.00 0.01 . 2 . . . . . . . . . 4461 1 92 . 1 1 18 18 SER H H 1 9.47 0.01 . 1 . . . . . . . . . 4461 1 93 . 1 1 18 18 SER HA H 1 4.57 0.01 . 1 . . . . . . . . . 4461 1 94 . 1 1 18 18 SER HB2 H 1 3.60 0.01 . 2 . . . . . . . . . 4461 1 95 . 1 1 19 19 ASN H H 1 9.38 0.01 . 1 . . . . . . . . . 4461 1 96 . 1 1 19 19 ASN HA H 1 4.20 0.01 . 1 . . . . . . . . . 4461 1 97 . 1 1 19 19 ASN HB2 H 1 2.61 0.01 . 2 . . . . . . . . . 4461 1 98 . 1 1 19 19 ASN HB3 H 1 2.93 0.01 . 2 . . . . . . . . . 4461 1 99 . 1 1 20 20 ARG H H 1 8.25 0.01 . 1 . . . . . . . . . 4461 1 100 . 1 1 20 20 ARG HA H 1 3.44 0.01 . 1 . . . . . . . . . 4461 1 101 . 1 1 20 20 ARG HB2 H 1 2.27 0.01 . 2 . . . . . . . . . 4461 1 102 . 1 1 20 20 ARG HB3 H 1 1.89 0.01 . 2 . . . . . . . . . 4461 1 103 . 1 1 20 20 ARG HG2 H 1 1.49 0.01 . 2 . . . . . . . . . 4461 1 104 . 1 1 21 21 VAL H H 1 8.12 0.01 . 1 . . . . . . . . . 4461 1 105 . 1 1 21 21 VAL HA H 1 4.35 0.01 . 1 . . . . . . . . . 4461 1 106 . 1 1 21 21 VAL HB H 1 2.09 0.01 . 1 . . . . . . . . . 4461 1 107 . 1 1 21 21 VAL HG11 H 1 0.91 0.01 . 2 . . . . . . . . . 4461 1 108 . 1 1 21 21 VAL HG12 H 1 0.91 0.01 . 2 . . . . . . . . . 4461 1 109 . 1 1 21 21 VAL HG13 H 1 0.91 0.01 . 2 . . . . . . . . . 4461 1 110 . 1 1 21 21 VAL HG21 H 1 0.99 0.01 . 2 . . . . . . . . . 4461 1 111 . 1 1 21 21 VAL HG22 H 1 0.99 0.01 . 2 . . . . . . . . . 4461 1 112 . 1 1 21 21 VAL HG23 H 1 0.99 0.01 . 2 . . . . . . . . . 4461 1 113 . 1 1 22 22 CYS H H 1 8.21 0.01 . 1 . . . . . . . . . 4461 1 114 . 1 1 22 22 CYS HA H 1 4.74 0.01 . 1 . . . . . . . . . 4461 1 115 . 1 1 22 22 CYS HB2 H 1 2.69 0.01 . 2 . . . . . . . . . 4461 1 116 . 1 1 22 22 CYS HB3 H 1 2.97 0.01 . 2 . . . . . . . . . 4461 1 117 . 1 1 23 23 TYR H H 1 9.86 0.01 . 1 . . . . . . . . . 4461 1 118 . 1 1 23 23 TYR HA H 1 5.02 0.01 . 1 . . . . . . . . . 4461 1 119 . 1 1 23 23 TYR HB2 H 1 2.91 0.01 . 2 . . . . . . . . . 4461 1 120 . 1 1 23 23 TYR HB3 H 1 2.99 0.01 . 2 . . . . . . . . . 4461 1 121 . 1 1 24 24 ASN H H 1 8.66 0.01 . 1 . . . . . . . . . 4461 1 122 . 1 1 24 24 ASN HA H 1 4.78 0.01 . 1 . . . . . . . . . 4461 1 123 . 1 1 24 24 ASN HB2 H 1 2.71 0.01 . 2 . . . . . . . . . 4461 1 124 . 1 1 24 24 ASN HB3 H 1 2.93 0.01 . 2 . . . . . . . . . 4461 1 125 . 1 1 25 25 GLY H H 1 7.77 0.01 . 1 . . . . . . . . . 4461 1 126 . 1 1 25 25 GLY HA2 H 1 3.33 0.01 . 2 . . . . . . . . . 4461 1 127 . 1 1 25 25 GLY HA3 H 1 4.46 0.01 . 2 . . . . . . . . . 4461 1 128 . 1 1 26 26 ILE H H 1 7.74 0.01 . 1 . . . . . . . . . 4461 1 129 . 1 1 26 26 ILE HA H 1 4.53 0.01 . 1 . . . . . . . . . 4461 1 130 . 1 1 26 26 ILE HB H 1 1.94 0.01 . 1 . . . . . . . . . 4461 1 131 . 1 1 26 26 ILE HG12 H 1 0.97 0.01 . 2 . . . . . . . . . 4461 1 132 . 1 1 27 27 PRO HA H 1 4.19 0.01 . 1 . . . . . . . . . 4461 1 133 . 1 1 27 27 PRO HB2 H 1 2.16 0.01 . 2 . . . . . . . . . 4461 1 134 . 1 1 27 27 PRO HB3 H 1 2.23 0.01 . 2 . . . . . . . . . 4461 1 135 . 1 1 27 27 PRO HG2 H 1 1.78 0.01 . 2 . . . . . . . . . 4461 1 136 . 1 1 27 27 PRO HG3 H 1 1.94 0.01 . 2 . . . . . . . . . 4461 1 137 . 1 1 27 27 PRO HD2 H 1 3.64 0.01 . 2 . . . . . . . . . 4461 1 138 . 1 1 27 27 PRO HD3 H 1 3.84 0.01 . 2 . . . . . . . . . 4461 1 139 . 1 1 28 28 CYS H H 1 9.08 0.01 . 1 . . . . . . . . . 4461 1 140 . 1 1 28 28 CYS HB2 H 1 3.06 0.01 . 2 . . . . . . . . . 4461 1 141 . 1 1 28 28 CYS HB3 H 1 3.17 0.01 . 2 . . . . . . . . . 4461 1 142 . 1 1 29 29 ALA H H 1 8.51 0.01 . 1 . . . . . . . . . 4461 1 143 . 1 1 29 29 ALA HA H 1 4.14 0.01 . 1 . . . . . . . . . 4461 1 144 . 1 1 29 29 ALA HB1 H 1 1.29 0.01 . 1 . . . . . . . . . 4461 1 145 . 1 1 29 29 ALA HB2 H 1 1.29 0.01 . 1 . . . . . . . . . 4461 1 146 . 1 1 29 29 ALA HB3 H 1 1.29 0.01 . 1 . . . . . . . . . 4461 1 147 . 1 1 30 30 GLU H H 1 7.91 0.01 . 1 . . . . . . . . . 4461 1 148 . 1 1 30 30 GLU HA H 1 4.38 0.01 . 1 . . . . . . . . . 4461 1 149 . 1 1 30 30 GLU HB2 H 1 1.61 0.01 . 2 . . . . . . . . . 4461 1 150 . 1 1 30 30 GLU HB3 H 1 1.91 0.01 . 2 . . . . . . . . . 4461 1 151 . 1 1 30 30 GLU HG2 H 1 2.55 0.01 . 2 . . . . . . . . . 4461 1 152 . 1 1 30 30 GLU HG3 H 1 2.76 0.01 . 2 . . . . . . . . . 4461 1 stop_ save_