data_5609 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5609 _Entry.Title ; NMR structure of [Ala1,15]kalata B1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-12-02 _Entry.Accession_date 2002-12-02 _Entry.Last_release_date 2002-12-02 _Entry.Original_release_date 2002-12-02 _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 N. Daly . L. . . 5609 2 R. Clark . J. . . 5609 3 D. Craik . J. . . 5609 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5609 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 152 5609 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 . . 2003-08-01 . original BMRB . 5609 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1N1U 'BMRB Entry Tracking System' 5609 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5609 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22476988 _Citation.DOI . _Citation.PubMed_ID 12482862 _Citation.Full_citation . _Citation.Title ; Disulfide Folding Pathways of Cystine Knot Proteins: Tying the Knot within the Circular Backbone of the Cyclotides ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 278 _Citation.Journal_issue 8 _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 6314 _Citation.Page_last 6322 _Citation.Year 2003 _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 N. Daly . L. . . 5609 1 2 R. Clark . J. . . 5609 1 3 D. Craik . J. . . 5609 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'cyclic peptide' 5609 1 'cystine knot' 5609 1 'triple stranded beta sheet' 5609 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_KALATA _Assembly.Sf_category assembly _Assembly.Sf_framecode system_KALATA _Assembly.Entry_ID 5609 _Assembly.ID 1 _Assembly.Name 'kalata B1' _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 5609 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 'kalata B1' 1 $KALATA . . . native . . . . . 5609 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 17 17 SG . . . . . . . . . . . . 5609 1 2 disulfide single . 1 . 1 CYS 10 10 SG . 1 . 1 CYS 22 22 SG . . . . . . . . . . . . 5609 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 1N1U . . . . . . 5609 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'kalata B1' abbreviation 5609 1 'kalata B1' system 5609 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_KALATA _Entity.Sf_category entity _Entity.Sf_framecode KALATA _Entity.Entry_ID 5609 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name KALATA _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 ; AGETCVGGTCNTPGATCSWP VCTRNGLPV ; _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 29 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _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 . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _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 no PDB 1N1U . 'Nmr Structure Of [ala1,15]kalata B1' . . . . . 100.00 29 100.00 100.00 1.59e-07 . . . . 5609 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID KALATA abbreviation 5609 1 KALATA common 5609 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 . ALA . 5609 1 2 . GLY . 5609 1 3 . GLU . 5609 1 4 . THR . 5609 1 5 . CYS . 5609 1 6 . VAL . 5609 1 7 . GLY . 5609 1 8 . GLY . 5609 1 9 . THR . 5609 1 10 . CYS . 5609 1 11 . ASN . 5609 1 12 . THR . 5609 1 13 . PRO . 5609 1 14 . GLY . 5609 1 15 . ALA . 5609 1 16 . THR . 5609 1 17 . CYS . 5609 1 18 . SER . 5609 1 19 . TRP . 5609 1 20 . PRO . 5609 1 21 . VAL . 5609 1 22 . CYS . 5609 1 23 . THR . 5609 1 24 . ARG . 5609 1 25 . ASN . 5609 1 26 . GLY . 5609 1 27 . LEU . 5609 1 28 . PRO . 5609 1 29 . VAL . 5609 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 5609 1 . GLY 2 2 5609 1 . GLU 3 3 5609 1 . THR 4 4 5609 1 . CYS 5 5 5609 1 . VAL 6 6 5609 1 . GLY 7 7 5609 1 . GLY 8 8 5609 1 . THR 9 9 5609 1 . CYS 10 10 5609 1 . ASN 11 11 5609 1 . THR 12 12 5609 1 . PRO 13 13 5609 1 . GLY 14 14 5609 1 . ALA 15 15 5609 1 . THR 16 16 5609 1 . CYS 17 17 5609 1 . SER 18 18 5609 1 . TRP 19 19 5609 1 . PRO 20 20 5609 1 . VAL 21 21 5609 1 . CYS 22 22 5609 1 . THR 23 23 5609 1 . ARG 24 24 5609 1 . ASN 25 25 5609 1 . GLY 26 26 5609 1 . LEU 27 27 5609 1 . PRO 28 28 5609 1 . VAL 29 29 5609 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 5609 _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 $KALATA . . . . . . . . . . . . . . . . . . . . . . . . . 5609 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 5609 _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 $KALATA . 'chemical synthesis' . . . . . . . . . . . . . . . . 5609 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5609 _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 KALATA . . . 1 $KALATA . . 1 . . mM . . . . 5609 1 2 H2O . . . . . . . 90 . . % . . . . 5609 1 3 D2O . . . . . . . 10 . . % . . . . 5609 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 5609 _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 3.8 . n/a 5609 1 pressure 1 . atm 5609 1 temperature 290 . K 5609 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 5609 _Software.ID 1 _Software.Type . _Software.Name xwinnmr _Software.Version 2.6 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 5609 1 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 5609 _Software.ID 2 _Software.Type . _Software.Name CNS _Software.Version 1.0 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 5609 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5609 _NMR_spectrometer.ID 1 _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 5609 _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 Bruker DMX . 750 . . . 5609 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 5609 _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 NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5609 1 2 DQF-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5609 1 3 E-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5609 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 5609 _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 . . . . . 5609 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5609 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_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 NOESY' 1 $sample_1 . 5609 1 2 DQF-COSY 1 $sample_1 . 5609 1 3 E-COSY 1 $sample_1 . 5609 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 ALA H H 1 8.578 0.003 . 1 . . . . . . . . . 5609 1 2 . 1 1 1 1 ALA HA H 1 4.037 0.003 . 1 . . . . . . . . . 5609 1 3 . 1 1 1 1 ALA HB1 H 1 1.338 0.003 . 1 . . . . . . . . . 5609 1 4 . 1 1 1 1 ALA HB2 H 1 1.338 0.003 . 1 . . . . . . . . . 5609 1 5 . 1 1 1 1 ALA HB3 H 1 1.338 0.003 . 1 . . . . . . . . . 5609 1 6 . 1 1 2 2 GLY H H 1 8.737 0.003 . 1 . . . . . . . . . 5609 1 7 . 1 1 2 2 GLY HA2 H 1 4.063 0.003 . 2 . . . . . . . . . 5609 1 8 . 1 1 2 2 GLY HA3 H 1 3.737 0.003 . 2 . . . . . . . . . 5609 1 9 . 1 1 3 3 GLU H H 1 7.729 0.003 . 1 . . . . . . . . . 5609 1 10 . 1 1 3 3 GLU HA H 1 4.722 0.003 . 1 . . . . . . . . . 5609 1 11 . 1 1 3 3 GLU HB2 H 1 2.055 0.003 . 2 . . . . . . . . . 5609 1 12 . 1 1 3 3 GLU HB3 H 1 1.847 0.020 . 2 . . . . . . . . . 5609 1 13 . 1 1 3 3 GLU HG2 H 1 2.443 0.003 . 2 . . . . . . . . . 5609 1 14 . 1 1 3 3 GLU HG3 H 1 2.356 0.003 . 2 . . . . . . . . . 5609 1 15 . 1 1 4 4 THR H H 1 8.547 0.003 . 1 . . . . . . . . . 5609 1 16 . 1 1 4 4 THR HA H 1 4.714 0.003 . 1 . . . . . . . . . 5609 1 17 . 1 1 4 4 THR HB H 1 4.294 0.016 . 1 . . . . . . . . . 5609 1 18 . 1 1 4 4 THR HG21 H 1 1.106 0.001 . 1 . . . . . . . . . 5609 1 19 . 1 1 4 4 THR HG22 H 1 1.106 0.001 . 1 . . . . . . . . . 5609 1 20 . 1 1 4 4 THR HG23 H 1 1.106 0.001 . 1 . . . . . . . . . 5609 1 21 . 1 1 5 5 CYS H H 1 8.286 0.003 . 1 . . . . . . . . . 5609 1 22 . 1 1 5 5 CYS HA H 1 4.839 0.006 . 1 . . . . . . . . . 5609 1 23 . 1 1 5 5 CYS HB2 H 1 3.111 0.003 . 2 . . . . . . . . . 5609 1 24 . 1 1 6 6 VAL H H 1 8.604 0.003 . 1 . . . . . . . . . 5609 1 25 . 1 1 6 6 VAL HA H 1 4.022 0.003 . 1 . . . . . . . . . 5609 1 26 . 1 1 6 6 VAL HB H 1 2.013 0.003 . 1 . . . . . . . . . 5609 1 27 . 1 1 6 6 VAL HG11 H 1 0.956 0.014 . 2 . . . . . . . . . 5609 1 28 . 1 1 6 6 VAL HG12 H 1 0.956 0.014 . 2 . . . . . . . . . 5609 1 29 . 1 1 6 6 VAL HG13 H 1 0.956 0.014 . 2 . . . . . . . . . 5609 1 30 . 1 1 7 7 GLY H H 1 8.972 0.003 . 1 . . . . . . . . . 5609 1 31 . 1 1 7 7 GLY HA2 H 1 4.163 0.003 . 2 . . . . . . . . . 5609 1 32 . 1 1 7 7 GLY HA3 H 1 3.865 0.003 . 2 . . . . . . . . . 5609 1 33 . 1 1 8 8 GLY H H 1 8.324 0.003 . 1 . . . . . . . . . 5609 1 34 . 1 1 8 8 GLY HA2 H 1 4.390 0.003 . 2 . . . . . . . . . 5609 1 35 . 1 1 8 8 GLY HA3 H 1 3.955 0.003 . 2 . . . . . . . . . 5609 1 36 . 1 1 9 9 THR H H 1 7.855 0.003 . 1 . . . . . . . . . 5609 1 37 . 1 1 9 9 THR HA H 1 4.712 0.003 . 1 . . . . . . . . . 5609 1 38 . 1 1 9 9 THR HB H 1 4.158 0.001 . 1 . . . . . . . . . 5609 1 39 . 1 1 9 9 THR HG21 H 1 1.173 0.003 . 1 . . . . . . . . . 5609 1 40 . 1 1 9 9 THR HG22 H 1 1.173 0.003 . 1 . . . . . . . . . 5609 1 41 . 1 1 9 9 THR HG23 H 1 1.173 0.003 . 1 . . . . . . . . . 5609 1 42 . 1 1 10 10 CYS H H 1 8.793 0.003 . 1 . . . . . . . . . 5609 1 43 . 1 1 10 10 CYS HA H 1 4.817 0.003 . 1 . . . . . . . . . 5609 1 44 . 1 1 10 10 CYS HB2 H 1 2.837 0.003 . 1 . . . . . . . . . 5609 1 45 . 1 1 10 10 CYS HB3 H 1 3.242 0.003 . 1 . . . . . . . . . 5609 1 46 . 1 1 11 11 ASN H H 1 8.775 0.003 . 1 . . . . . . . . . 5609 1 47 . 1 1 11 11 ASN HA H 1 4.627 0.003 . 1 . . . . . . . . . 5609 1 48 . 1 1 11 11 ASN HB2 H 1 2.767 0.002 . 2 . . . . . . . . . 5609 1 49 . 1 1 12 12 THR H H 1 7.819 0.014 . 1 . . . . . . . . . 5609 1 50 . 1 1 12 12 THR HA H 1 4.574 0.002 . 1 . . . . . . . . . 5609 1 51 . 1 1 12 12 THR HB H 1 4.021 0.020 . 1 . . . . . . . . . 5609 1 52 . 1 1 12 12 THR HG21 H 1 1.209 0.003 . 1 . . . . . . . . . 5609 1 53 . 1 1 12 12 THR HG22 H 1 1.209 0.003 . 1 . . . . . . . . . 5609 1 54 . 1 1 12 12 THR HG23 H 1 1.209 0.003 . 1 . . . . . . . . . 5609 1 55 . 1 1 13 13 PRO HA H 1 4.342 0.003 . 1 . . . . . . . . . 5609 1 56 . 1 1 13 13 PRO HB2 H 1 1.915 0.003 . 1 . . . . . . . . . 5609 1 57 . 1 1 13 13 PRO HB3 H 1 2.334 0.003 . 1 . . . . . . . . . 5609 1 58 . 1 1 13 13 PRO HG2 H 1 2.136 0.003 . 2 . . . . . . . . . 5609 1 59 . 1 1 13 13 PRO HG3 H 1 2.008 0.003 . 2 . . . . . . . . . 5609 1 60 . 1 1 13 13 PRO HD2 H 1 4.108 0.003 . 2 . . . . . . . . . 5609 1 61 . 1 1 13 13 PRO HD3 H 1 3.703 0.003 . 2 . . . . . . . . . 5609 1 62 . 1 1 14 14 GLY H H 1 8.891 0.003 . 1 . . . . . . . . . 5609 1 63 . 1 1 14 14 GLY HA2 H 1 4.176 0.003 . 2 . . . . . . . . . 5609 1 64 . 1 1 14 14 GLY HA3 H 1 3.717 0.006 . 2 . . . . . . . . . 5609 1 65 . 1 1 15 15 ALA H H 1 7.768 0.003 . 1 . . . . . . . . . 5609 1 66 . 1 1 15 15 ALA HA H 1 4.968 0.003 . 1 . . . . . . . . . 5609 1 67 . 1 1 15 15 ALA HB1 H 1 1.269 0.022 . 1 . . . . . . . . . 5609 1 68 . 1 1 15 15 ALA HB2 H 1 1.269 0.022 . 1 . . . . . . . . . 5609 1 69 . 1 1 15 15 ALA HB3 H 1 1.269 0.022 . 1 . . . . . . . . . 5609 1 70 . 1 1 16 16 THR H H 1 9.373 0.003 . 1 . . . . . . . . . 5609 1 71 . 1 1 16 16 THR HA H 1 4.461 0.003 . 1 . . . . . . . . . 5609 1 72 . 1 1 16 16 THR HB H 1 3.997 0.022 . 1 . . . . . . . . . 5609 1 73 . 1 1 16 16 THR HG21 H 1 1.124 0.003 . 1 . . . . . . . . . 5609 1 74 . 1 1 16 16 THR HG22 H 1 1.124 0.003 . 1 . . . . . . . . . 5609 1 75 . 1 1 16 16 THR HG23 H 1 1.124 0.003 . 1 . . . . . . . . . 5609 1 76 . 1 1 17 17 CYS H H 1 9.064 0.003 . 1 . . . . . . . . . 5609 1 77 . 1 1 17 17 CYS HA H 1 4.691 0.003 . 1 . . . . . . . . . 5609 1 78 . 1 1 17 17 CYS HB2 H 1 2.871 0.003 . 1 . . . . . . . . . 5609 1 79 . 1 1 17 17 CYS HB3 H 1 3.143 0.003 . 1 . . . . . . . . . 5609 1 80 . 1 1 18 18 SER H H 1 8.890 0.003 . 1 . . . . . . . . . 5609 1 81 . 1 1 18 18 SER HA H 1 4.685 0.007 . 1 . . . . . . . . . 5609 1 82 . 1 1 18 18 SER HB2 H 1 3.849 0.003 . 2 . . . . . . . . . 5609 1 83 . 1 1 18 18 SER HB3 H 1 3.677 0.012 . 2 . . . . . . . . . 5609 1 84 . 1 1 19 19 TRP H H 1 8.195 0.013 . 1 . . . . . . . . . 5609 1 85 . 1 1 19 19 TRP HA H 1 4.155 0.016 . 1 . . . . . . . . . 5609 1 86 . 1 1 19 19 TRP HB2 H 1 3.255 0.018 . 2 . . . . . . . . . 5609 1 87 . 1 1 19 19 TRP HD1 H 1 7.306 0.022 . 1 . . . . . . . . . 5609 1 88 . 1 1 19 19 TRP HE3 H 1 7.502 0.014 . 1 . . . . . . . . . 5609 1 89 . 1 1 19 19 TRP HE1 H 1 10.367 0.001 . 1 . . . . . . . . . 5609 1 90 . 1 1 19 19 TRP HZ2 H 1 7.562 0.023 . 1 . . . . . . . . . 5609 1 91 . 1 1 20 20 PRO HA H 1 3.475 0.003 . 1 . . . . . . . . . 5609 1 92 . 1 1 20 20 PRO HB2 H 1 1.703 0.003 . 1 . . . . . . . . . 5609 1 93 . 1 1 20 20 PRO HB3 H 1 0.150 0.005 . 1 . . . . . . . . . 5609 1 94 . 1 1 20 20 PRO HG2 H 1 1.499 0.022 . 2 . . . . . . . . . 5609 1 95 . 1 1 20 20 PRO HG3 H 1 1.407 0.026 . 2 . . . . . . . . . 5609 1 96 . 1 1 20 20 PRO HD2 H 1 3.342 0.019 . 2 . . . . . . . . . 5609 1 97 . 1 1 20 20 PRO HD3 H 1 3.175 0.021 . 2 . . . . . . . . . 5609 1 98 . 1 1 21 21 VAL H H 1 8.108 0.014 . 1 . . . . . . . . . 5609 1 99 . 1 1 21 21 VAL HA H 1 4.326 0.020 . 1 . . . . . . . . . 5609 1 100 . 1 1 21 21 VAL HB H 1 2.251 0.024 . 1 . . . . . . . . . 5609 1 101 . 1 1 21 21 VAL HG11 H 1 0.808 0.007 . 2 . . . . . . . . . 5609 1 102 . 1 1 21 21 VAL HG12 H 1 0.808 0.007 . 2 . . . . . . . . . 5609 1 103 . 1 1 21 21 VAL HG13 H 1 0.808 0.007 . 2 . . . . . . . . . 5609 1 104 . 1 1 22 22 CYS H H 1 7.928 0.003 . 1 . . . . . . . . . 5609 1 105 . 1 1 22 22 CYS HA H 1 5.150 0.019 . 1 . . . . . . . . . 5609 1 106 . 1 1 22 22 CYS HB2 H 1 2.916 0.003 . 1 . . . . . . . . . 5609 1 107 . 1 1 22 22 CYS HB3 H 1 2.582 0.003 . 1 . . . . . . . . . 5609 1 108 . 1 1 23 23 THR H H 1 9.384 0.003 . 1 . . . . . . . . . 5609 1 109 . 1 1 23 23 THR HA H 1 5.078 0.003 . 1 . . . . . . . . . 5609 1 110 . 1 1 23 23 THR HB H 1 3.643 0.018 . 1 . . . . . . . . . 5609 1 111 . 1 1 23 23 THR HG21 H 1 0.913 0.017 . 1 . . . . . . . . . 5609 1 112 . 1 1 23 23 THR HG22 H 1 0.913 0.017 . 1 . . . . . . . . . 5609 1 113 . 1 1 23 23 THR HG23 H 1 0.913 0.017 . 1 . . . . . . . . . 5609 1 114 . 1 1 24 24 ARG H H 1 9.010 0.003 . 1 . . . . . . . . . 5609 1 115 . 1 1 24 24 ARG HA H 1 4.630 0.003 . 1 . . . . . . . . . 5609 1 116 . 1 1 24 24 ARG HB2 H 1 1.714 0.008 . 2 . . . . . . . . . 5609 1 117 . 1 1 24 24 ARG HB3 H 1 1.374 0.001 . 2 . . . . . . . . . 5609 1 118 . 1 1 24 24 ARG HG2 H 1 1.497 0.026 . 2 . . . . . . . . . 5609 1 119 . 1 1 24 24 ARG HG3 H 1 1.438 0.028 . 2 . . . . . . . . . 5609 1 120 . 1 1 24 24 ARG HD2 H 1 3.145 0.002 . 2 . . . . . . . . . 5609 1 121 . 1 1 24 24 ARG HD3 H 1 3.039 0.002 . 2 . . . . . . . . . 5609 1 122 . 1 1 24 24 ARG HE H 1 7.222 0.002 . 1 . . . . . . . . . 5609 1 123 . 1 1 25 25 ASN H H 1 9.637 0.003 . 1 . . . . . . . . . 5609 1 124 . 1 1 25 25 ASN HA H 1 4.401 0.003 . 1 . . . . . . . . . 5609 1 125 . 1 1 25 25 ASN HB2 H 1 3.075 0.003 . 2 . . . . . . . . . 5609 1 126 . 1 1 25 25 ASN HB3 H 1 2.839 0.003 . 2 . . . . . . . . . 5609 1 127 . 1 1 26 26 GLY H H 1 8.728 0.003 . 1 . . . . . . . . . 5609 1 128 . 1 1 26 26 GLY HA2 H 1 4.202 0.003 . 2 . . . . . . . . . 5609 1 129 . 1 1 26 26 GLY HA3 H 1 3.555 0.003 . 2 . . . . . . . . . 5609 1 130 . 1 1 27 27 LEU H H 1 7.636 0.003 . 1 . . . . . . . . . 5609 1 131 . 1 1 27 27 LEU HB2 H 1 1.751 0.026 . 2 . . . . . . . . . 5609 1 132 . 1 1 27 27 LEU HB3 H 1 1.602 0.016 . 2 . . . . . . . . . 5609 1 133 . 1 1 27 27 LEU HG H 1 1.608 0.056 . 1 . . . . . . . . . 5609 1 134 . 1 1 27 27 LEU HD11 H 1 0.955 0.003 . 2 . . . . . . . . . 5609 1 135 . 1 1 27 27 LEU HD12 H 1 0.955 0.003 . 2 . . . . . . . . . 5609 1 136 . 1 1 27 27 LEU HD13 H 1 0.955 0.003 . 2 . . . . . . . . . 5609 1 137 . 1 1 28 28 PRO HA H 1 4.504 0.003 . 1 . . . . . . . . . 5609 1 138 . 1 1 28 28 PRO HB2 H 1 1.800 0.003 . 1 . . . . . . . . . 5609 1 139 . 1 1 28 28 PRO HB3 H 1 2.195 0.003 . 1 . . . . . . . . . 5609 1 140 . 1 1 28 28 PRO HG2 H 1 2.139 0.003 . 2 . . . . . . . . . 5609 1 141 . 1 1 28 28 PRO HG3 H 1 1.950 0.003 . 2 . . . . . . . . . 5609 1 142 . 1 1 28 28 PRO HD2 H 1 3.915 0.003 . 2 . . . . . . . . . 5609 1 143 . 1 1 28 28 PRO HD3 H 1 3.666 0.017 . 2 . . . . . . . . . 5609 1 144 . 1 1 29 29 VAL H H 1 8.615 0.001 . 1 . . . . . . . . . 5609 1 145 . 1 1 29 29 VAL HA H 1 3.970 0.002 . 1 . . . . . . . . . 5609 1 146 . 1 1 29 29 VAL HB H 1 1.811 0.020 . 1 . . . . . . . . . 5609 1 147 . 1 1 29 29 VAL HG11 H 1 0.827 0.006 . 2 . . . . . . . . . 5609 1 148 . 1 1 29 29 VAL HG12 H 1 0.827 0.006 . 2 . . . . . . . . . 5609 1 149 . 1 1 29 29 VAL HG13 H 1 0.827 0.006 . 2 . . . . . . . . . 5609 1 150 . 1 1 29 29 VAL HG21 H 1 0.764 0.021 . 2 . . . . . . . . . 5609 1 151 . 1 1 29 29 VAL HG22 H 1 0.764 0.021 . 2 . . . . . . . . . 5609 1 152 . 1 1 29 29 VAL HG23 H 1 0.764 0.021 . 2 . . . . . . . . . 5609 1 stop_ save_