data_21056 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 21056 _Entry.Title ; SFTI-TCTR N12 N14 NMeSer6 ; _Entry.Type 'small molecule structure' _Entry.Version_type new _Entry.Submission_date 2014-10-21 _Entry.Accession_date 2014-11-28 _Entry.Last_release_date 2015-03-27 _Entry.Original_release_date 2015-03-27 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.14 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'Sunflower Trypsin Inhibitor with substitutions: R2T, K5R, F12N, D14N and NMeSer6' _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.Entry_ID 1 Simon 'de Veer' . J. . 21056 2 Joakim Swedberg . E. . 21056 3 Muharrem Akcan . . . 21056 4 Johan Rosengren . K. . 21056 5 Maria Brattsand . . . 21056 6 David Craik . J. . 21056 7 Jonathan Harris . M. . 21056 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'not applicable' 'not applicable' . 21056 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID . . 'Craik group IMB, UQ' . 21056 . . 'Harris group IHBI, QUT' . 21056 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID SFTI-1 . 21056 N-methylation . 21056 'Serine protease inhibitor' . 21056 Trypsin . 21056 KLK14 . 21056 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 21056 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 89 21056 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 . . 2015-03-27 2014-10-21 original author . 21056 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 21057 'SFTI-TCTR N12 N14' 21056 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 21056 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Putting Proteases into Reverse Gear: the Role of Sequence and Conformation in Laskowski Mechanism Inhibition' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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.Entry_ID _Citation_author.Citation_ID 1 Simon 'de Veer' . J . 21056 1 2 Joakim Swedberg . E . 21056 1 3 Muharrem Akcan . . . 21056 1 4 Johan Rosengren . K . 21056 1 5 Maria Brattsand . . . 21056 1 6 David Craik . J . 21056 1 7 Jonathan Harris . M . 21056 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 21056 _Assembly.ID 1 _Assembly.Name 'SFTI-TCTR N12 N14 NMeSer6' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 'SFTI-TCTR N12 N14 NMeSer6' 1 $entity A . yes native no no . . . 21056 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_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_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 3 3 SG . 1 . 1 CYS 11 11 SG . . . . . . . . . . 21056 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 21056 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _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 GTCTRXIPPICNPN _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details GTCTR(MLS)IPPICNPN _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 14 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation 'MLS stands for N-methyl-L-Serine' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1564.715 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Serine Protease Inhibitor' 21056 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 1 GLY . 21056 1 2 2 THR . 21056 1 3 3 CYS . 21056 1 4 4 THR . 21056 1 5 5 ARG . 21056 1 6 6 MLS . 21056 1 7 7 ILE . 21056 1 8 8 PRO . 21056 1 9 9 PRO . 21056 1 10 10 ILE . 21056 1 11 11 CYS . 21056 1 12 12 ASN . 21056 1 13 13 PRO . 21056 1 14 14 ASN . 21056 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 21056 1 . THR 2 2 21056 1 . CYS 3 3 21056 1 . THR 4 4 21056 1 . ARG 5 5 21056 1 . MLS 6 6 21056 1 . ILE 7 7 21056 1 . PRO 8 8 21056 1 . PRO 9 9 21056 1 . ILE 10 10 21056 1 . CYS 11 11 21056 1 . ASN 12 12 21056 1 . PRO 13 13 21056 1 . ASN 14 14 21056 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 21056 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity . . organism . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 21056 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 21056 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 21056 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_MLS _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MLS _Chem_comp.Entry_ID 21056 _Chem_comp.ID MLS _Chem_comp.Provenance PDB _Chem_comp.Name N-METHYL-L-SERINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code MLS _Chem_comp.PDB_code MLS _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code S _Chem_comp.Three_letter_code MLS _Chem_comp.Number_atoms_all 17 _Chem_comp.Number_atoms_nh 8 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H9 N O3' _Chem_comp.Formula_weight 119.119 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details 'We can not find any standard abbreviation for N-methylated Ser. For N-methylated His its MHS so we named it MSR.' _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 21056 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system DMSO _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 'Sunflower trypsin Inhibitor variant' 'natural abundance' . . 1 $entity . . 3 . . mg . . . . 21056 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 21056 _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 temperature 298 . K 21056 1 pH 3.7 . pH 21056 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 21056 _Software.ID 1 _Software.Name CYANA _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 21056 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 21056 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 21056 _Software.ID 2 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 21056 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 21056 2 processing 21056 2 stop_ save_ save_CCPNMR _Software.Sf_category software _Software.Sf_framecode CCPNMR _Software.Entry_ID 21056 _Software.ID 3 _Software.Name CCPNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 21056 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 21056 3 'chemical shift assignment' 21056 3 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 21056 _Software.ID 4 _Software.Name CNS _Software.Version 1.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 21056 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 21056 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 21056 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 21056 _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 spectrometer_1 Bruker Avance . 600 . . . 21056 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 21056 _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' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 21056 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 21056 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 21056 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 21056 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 21056 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 21056 _Assigned_chem_shift_list.ID 1 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 21056 1 2 '2D 1H-1H NOESY' 1 $sample_1 isotropic 21056 1 3 '2D DQF-COSY' 1 $sample_1 isotropic 21056 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.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 7.83 0.01 . . . . . . 1 GLY H . 21056 1 2 . 1 1 1 1 GLY HA2 H 1 3.77 0.01 . . . . . . 1 GLY QA . 21056 1 3 . 1 1 1 1 GLY HA3 H 1 3.77 0.01 . . . . . . 1 GLY QA . 21056 1 4 . 1 1 2 2 THR H H 1 7.46 0.01 . . . . . . 2 THR H . 21056 1 5 . 1 1 2 2 THR HA H 1 4.54 0.01 . . . . . . 2 THR HA . 21056 1 6 . 1 1 2 2 THR HB H 1 4.00 0.01 . . . . . . 2 THR HB . 21056 1 7 . 1 1 2 2 THR HG21 H 1 1.08 0.01 . . . . . . 2 THR QG2 . 21056 1 8 . 1 1 2 2 THR HG22 H 1 1.08 0.01 . . . . . . 2 THR QG2 . 21056 1 9 . 1 1 2 2 THR HG23 H 1 1.08 0.01 . . . . . . 2 THR QG2 . 21056 1 10 . 1 1 3 3 CYS H H 1 8.68 0.01 . . . . . . 3 CYS H . 21056 1 11 . 1 1 3 3 CYS HA H 1 5.47 0.01 . . . . . . 3 CYS HA . 21056 1 12 . 1 1 3 3 CYS HB2 H 1 2.88 0.01 . . . . . . 3 CYS HB2 . 21056 1 13 . 1 1 3 3 CYS HB3 H 1 2.62 0.01 . . . . . . 3 CYS HB3 . 21056 1 14 . 1 1 4 4 THR H H 1 8.78 0.01 . . . . . . 4 THR H . 21056 1 15 . 1 1 4 4 THR HA H 1 4.44 0.01 . . . . . . 4 THR HA . 21056 1 16 . 1 1 4 4 THR HB H 1 3.88 0.01 . . . . . . 4 THR HB . 21056 1 17 . 1 1 4 4 THR HG21 H 1 1.19 0.01 . . . . . . 4 THR QG2 . 21056 1 18 . 1 1 4 4 THR HG22 H 1 1.19 0.01 . . . . . . 4 THR QG2 . 21056 1 19 . 1 1 4 4 THR HG23 H 1 1.19 0.01 . . . . . . 4 THR QG2 . 21056 1 20 . 1 1 5 5 ARG H H 1 8.63 0.01 . . . . . . 5 ARG H . 21056 1 21 . 1 1 5 5 ARG HA H 1 4.17 0.01 . . . . . . 5 ARG HA . 21056 1 22 . 1 1 5 5 ARG HB2 H 1 1.96 0.01 . . . . . . 5 ARG HB2 . 21056 1 23 . 1 1 5 5 ARG HB3 H 1 1.76 0.01 . . . . . . 5 ARG HB3 . 21056 1 24 . 1 1 5 5 ARG HD2 H 1 3.12 0.01 . . . . . . 5 ARG QD . 21056 1 25 . 1 1 5 5 ARG HD3 H 1 3.12 0.01 . . . . . . 5 ARG QD . 21056 1 26 . 1 1 5 5 ARG HE H 1 7.61 0.01 . . . . . . 5 ARG HE . 21056 1 27 . 1 1 5 5 ARG HG2 H 1 1.55 0.01 . . . . . . 5 ARG QG . 21056 1 28 . 1 1 5 5 ARG HG3 H 1 1.55 0.01 . . . . . . 5 ARG QG . 21056 1 29 . 1 1 6 6 MLS HN1 H 1 2.54 0.01 . . . . . . 6 MSR NME . 21056 1 30 . 1 1 6 6 MLS HN2 H 1 2.54 0.01 . . . . . . 6 MSR NME . 21056 1 31 . 1 1 6 6 MLS HN3 H 1 2.54 0.01 . . . . . . 6 MSR NME . 21056 1 32 . 1 1 6 6 MLS HA H 1 4.59 0.01 . . . . . . 6 MSR HA . 21056 1 33 . 1 1 6 6 MLS HB2 H 1 4.19 0.01 . . . . . . 6 MSR HB2 . 21056 1 34 . 1 1 6 6 MLS HB3 H 1 4.05 0.01 . . . . . . 6 MSR HB3 . 21056 1 35 . 1 1 7 7 ILE H H 1 8.87 0.01 . . . . . . 7 ILE H . 21056 1 36 . 1 1 7 7 ILE HA H 1 4.42 0.01 . . . . . . 7 ILE HA . 21056 1 37 . 1 1 7 7 ILE HB H 1 1.82 0.01 . . . . . . 7 ILE HB . 21056 1 38 . 1 1 7 7 ILE HD11 H 1 0.89 0.01 . . . . . . 7 ILE QD1 . 21056 1 39 . 1 1 7 7 ILE HD12 H 1 0.89 0.01 . . . . . . 7 ILE QD1 . 21056 1 40 . 1 1 7 7 ILE HD13 H 1 0.89 0.01 . . . . . . 7 ILE QD1 . 21056 1 41 . 1 1 7 7 ILE HG12 H 1 1.50 0.01 . . . . . . 7 ILE QG1 . 21056 1 42 . 1 1 7 7 ILE HG13 H 1 1.50 0.01 . . . . . . 7 ILE QG1 . 21056 1 43 . 1 1 7 7 ILE HG21 H 1 1.10 0.01 . . . . . . 7 ILE QG2 . 21056 1 44 . 1 1 7 7 ILE HG22 H 1 1.10 0.01 . . . . . . 7 ILE QG2 . 21056 1 45 . 1 1 7 7 ILE HG23 H 1 1.10 0.01 . . . . . . 7 ILE QG2 . 21056 1 46 . 1 1 8 8 PRO HA H 1 4.96 0.01 . . . . . . 8 PRO HA . 21056 1 47 . 1 1 8 8 PRO HB2 H 1 2.23 0.01 . . . . . . 8 PRO HB2 . 21056 1 48 . 1 1 8 8 PRO HB3 H 1 2.16 0.01 . . . . . . 8 PRO HB3 . 21056 1 49 . 1 1 8 8 PRO HD2 H 1 3.38 0.01 . . . . . . 8 PRO HD2 . 21056 1 50 . 1 1 8 8 PRO HD3 H 1 3.51 0.01 . . . . . . 8 PRO HD3 . 21056 1 51 . 1 1 8 8 PRO HG2 H 1 1.81 0.01 . . . . . . 8 PRO QG . 21056 1 52 . 1 1 8 8 PRO HG3 H 1 1.81 0.01 . . . . . . 8 PRO QG . 21056 1 53 . 1 1 9 9 PRO HA H 1 4.47 0.01 . . . . . . 9 PRO HA . 21056 1 54 . 1 1 9 9 PRO HB2 H 1 1.98 0.01 . . . . . . 9 PRO QB . 21056 1 55 . 1 1 9 9 PRO HB3 H 1 1.98 0.01 . . . . . . 9 PRO QB . 21056 1 56 . 1 1 9 9 PRO HD2 H 1 3.60 0.01 . . . . . . 9 PRO QD . 21056 1 57 . 1 1 9 9 PRO HD3 H 1 3.60 0.01 . . . . . . 9 PRO QD . 21056 1 58 . 1 1 9 9 PRO HG2 H 1 1.71 0.01 . . . . . . 9 PRO QG . 21056 1 59 . 1 1 9 9 PRO HG3 H 1 1.71 0.01 . . . . . . 9 PRO QG . 21056 1 60 . 1 1 10 10 ILE H H 1 7.69 0.01 . . . . . . 10 ILE H . 21056 1 61 . 1 1 10 10 ILE HA H 1 4.46 0.01 . . . . . . 10 ILE HA . 21056 1 62 . 1 1 10 10 ILE HB H 1 1.62 0.01 . . . . . . 10 ILE HB . 21056 1 63 . 1 1 10 10 ILE HD11 H 1 0.79 0.01 . . . . . . 10 ILE QD1 . 21056 1 64 . 1 1 10 10 ILE HD12 H 1 0.79 0.01 . . . . . . 10 ILE QD1 . 21056 1 65 . 1 1 10 10 ILE HD13 H 1 0.79 0.01 . . . . . . 10 ILE QD1 . 21056 1 66 . 1 1 10 10 ILE HG21 H 1 1.09 0.01 . . . . . . 10 ILE QG2 . 21056 1 67 . 1 1 10 10 ILE HG22 H 1 1.09 0.01 . . . . . . 10 ILE QG2 . 21056 1 68 . 1 1 10 10 ILE HG23 H 1 1.09 0.01 . . . . . . 10 ILE QG2 . 21056 1 69 . 1 1 11 11 CYS H H 1 8.89 0.01 . . . . . . 11 CYS H . 21056 1 70 . 1 1 11 11 CYS HA H 1 5.32 0.01 . . . . . . 11 CYS HA . 21056 1 71 . 1 1 11 11 CYS HB2 H 1 2.75 0.01 . . . . . . 11 CYS QB . 21056 1 72 . 1 1 11 11 CYS HB3 H 1 2.75 0.01 . . . . . . 11 CYS QB . 21056 1 73 . 1 1 12 12 ASN H H 1 8.55 0.01 . . . . . . 12 ASN H . 21056 1 74 . 1 1 12 12 ASN HA H 1 4.94 0.01 . . . . . . 12 ASN HA . 21056 1 75 . 1 1 12 12 ASN HB2 H 1 2.72 0.01 . . . . . . 12 ASN QB . 21056 1 76 . 1 1 12 12 ASN HB3 H 1 2.72 0.01 . . . . . . 12 ASN QB . 21056 1 77 . 1 1 12 12 ASN HD21 H 1 7.51 0.01 . . . . . . 12 ASN HD21 . 21056 1 78 . 1 1 12 12 ASN HD22 H 1 7.22 0.01 . . . . . . 12 ASN HD22 . 21056 1 79 . 1 1 13 13 PRO HA H 1 4.21 0.01 . . . . . . 13 PRO HA . 21056 1 80 . 1 1 13 13 PRO HB2 H 1 2.22 0.01 . . . . . . 13 PRO HB2 . 21056 1 81 . 1 1 13 13 PRO HB3 H 1 1.79 0.01 . . . . . . 13 PRO HB3 . 21056 1 82 . 1 1 13 13 PRO HD2 H 1 3.70 0.01 . . . . . . 13 PRO QD . 21056 1 83 . 1 1 13 13 PRO HD3 H 1 3.70 0.01 . . . . . . 13 PRO QD . 21056 1 84 . 1 1 13 13 PRO HG2 H 1 2.00 0.01 . . . . . . 13 PRO HG2 . 21056 1 85 . 1 1 13 13 PRO HG3 H 1 1.92 0.01 . . . . . . 13 PRO HG3 . 21056 1 86 . 1 1 14 14 ASN H H 1 8.06 0.01 . . . . . . 14 ASN H . 21056 1 87 . 1 1 14 14 ASN HA H 1 4.37 0.01 . . . . . . 14 ASN HA . 21056 1 88 . 1 1 14 14 ASN HB2 H 1 2.72 0.01 . . . . . . 14 ASN HB2 . 21056 1 89 . 1 1 14 14 ASN HB3 H 1 2.65 0.01 . . . . . . 14 ASN HB3 . 21056 1 90 . 1 1 14 14 ASN HD21 H 1 7.51 0.01 . . . . . . 14 ASN HD21 . 21056 1 91 . 1 1 14 14 ASN HD22 H 1 7.01 0.01 . . . . . . 14 ASN HD22 . 21056 1 stop_ save_