data_36023 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36023 _Entry.Title ; NMR structure of SLBA, a chimera of SFTI ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-10-10 _Entry.Accession_date 2017-06-11 _Entry.Last_release_date 2017-06-11 _Entry.Original_release_date 2017-06-11 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.1.99 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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 T. Xiao T. . . . 36023 2 J. Tam J. P. . . 36023 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DE NOVO PROTEIN' . 36023 SLBA . 36023 'Sunflower trypsin inhibitor' . 36023 'cyclic peptide' . 36023 'disulphide bond' . 36023 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36023 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 81 36023 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 . . 2017-07-31 . original BMRB . 36023 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 36024 'NMR structure of TIBA, a chimera of SFTI' 36023 PDB 5H1H 'BMRB Entry Tracking System' 36023 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36023 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1021/acs.jmedchem.6b01011 _Citation.PubMed_ID 27977181 _Citation.Full_citation . _Citation.Title ; An Orally Active Bradykinin B1 Receptor Antagonist Engineered as a Bifunctional Chimera of Sunflower Trypsin Inhibitor. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Med. Chem.' _Citation.Journal_name_full 'Journal of medicinal chemistry' _Citation.Journal_volume 60 _Citation.Journal_issue 1 _Citation.Journal_ASTM JMCMAR _Citation.Journal_ISSN 1520-4804 _Citation.Journal_CSD 0151 _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 504 _Citation.Page_last 510 _Citation.Year 2017 _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 Y. Qiu Y. . . . 36023 1 2 M. Taichi M. . . . 36023 1 3 N. Wei N. . . . 36023 1 4 H. Yang H. . . . 36023 1 5 K. Luo K. Q. . . 36023 1 6 J. Tam J. P. . . 36023 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36023 _Assembly.ID 1 _Assembly.Name 'Bradykinin-trypsin inhibitor secondary loop chimera' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 36023 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 entity_1 1 CYS 1 1 SG . 1 entity_1 1 CYS 7 7 SG . . 1 CYS . . . 7 CYS . 36023 1 2 peptide single . 1 entity_1 1 CYS 1 1 N . 1 entity_1 16 LEU 16 16 C . . 1 CYS . . . 16 LEU . 36023 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 1 CYS 1 1 HG . 1 . . 36023 1 2 . 1 1 CYS 7 7 HG . 7 . . 36023 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36023 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Bradykinin-trypsin inhibitor secondary loop chimera' _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 ; CFPDGRCKRPPGFSPL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 16 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1780.102 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'cyclic peptide from SFTI (RESIDUES 1-6) and DALK(BA) (RESIDUES 7-16)' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 CYS . 36023 1 2 2 PHE . 36023 1 3 3 PRO . 36023 1 4 4 ASP . 36023 1 5 5 GLY . 36023 1 6 6 ARG . 36023 1 7 7 CYS . 36023 1 8 8 LYS . 36023 1 9 9 ARG . 36023 1 10 10 PRO . 36023 1 11 11 PRO . 36023 1 12 12 GLY . 36023 1 13 13 PHE . 36023 1 14 14 SER . 36023 1 15 15 PRO . 36023 1 16 16 LEU . 36023 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 . CYS 1 1 36023 1 . PHE 2 2 36023 1 . PRO 3 3 36023 1 . ASP 4 4 36023 1 . GLY 5 5 36023 1 . ARG 6 6 36023 1 . CYS 7 7 36023 1 . LYS 8 8 36023 1 . ARG 9 9 36023 1 . PRO 10 10 36023 1 . PRO 11 11 36023 1 . GLY 12 12 36023 1 . PHE 13 13 36023 1 . SER 14 14 36023 1 . PRO 15 15 36023 1 . LEU 16 16 36023 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 36023 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 4232 organism . 'Helianthus annuus' 'Helianthus annuus' . . Eukaryota Metazoa Helianthus annuus . . . . . . . . . . . . . 36023 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 36023 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 36023 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36023 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.5 mM NA SLBA, 55.56 M NA H2O, 1 mM NA sodium chloride, 0.01 % NA TFA, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 SLBA 'natural abundance' . . 1 $entity_1 . protein 1.5 . . mM . . . . 36023 1 2 TFA 'natural abundance' . . . . . . 0.01 . . % . . . . 36023 1 3 'sodium chloride' 'natural abundance' . . . . . salt 1 . . mM . . . . 36023 1 4 H2O 'natural abundance' . . . . . solvent 95 . . % . . . . 36023 1 5 D2O [U-2H] . . . . . solvent 5 . . % . . . . 36023 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 36023 _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 'ionic strength' 1 . mM 36023 1 pH 3.5 . pH 36023 1 pressure 1 . atm 36023 1 temperature 298 . K 36023 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36023 _Software.ID 1 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 36023 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36023 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 36023 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 36023 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36023 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 36023 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 36023 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 36023 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceII _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 36023 _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_1 Bruker AvanceII . 600 . . . 36023 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 36023 _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 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36023 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36023 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 36023 _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 external indirect 1 . . . . . 36023 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 36023 _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 36023 1 2 '2D 1H-1H NOESY' 1 $sample_1 isotropic 36023 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 CYS H H 1 8.488 0.002 . 1 . . . A 1 CYS H . 36023 1 2 . 1 1 1 1 CYS HA H 1 5.180 0.010 . 1 . . . A 1 CYS HA . 36023 1 3 . 1 1 1 1 CYS HB2 H 1 2.952 0.001 . . . . . A 1 CYS HB2 . 36023 1 4 . 1 1 1 1 CYS HB3 H 1 2.875 0.009 . . . . . A 1 CYS HB3 . 36023 1 5 . 1 1 2 2 PHE H H 1 8.655 0.002 . 1 . . . A 2 PHE H . 36023 1 6 . 1 1 2 2 PHE HA H 1 4.894 0.000 . 1 . . . A 2 PHE HA . 36023 1 7 . 1 1 2 2 PHE HB2 H 1 3.362 0.002 . . . . . A 2 PHE HB2 . 36023 1 8 . 1 1 2 2 PHE HB3 H 1 3.039 0.002 . . . . . A 2 PHE HB3 . 36023 1 9 . 1 1 2 2 PHE HD1 H 1 7.318 0.002 . . . . . A 2 PHE HD1 . 36023 1 10 . 1 1 3 3 PRO HA H 1 4.409 0.001 . 1 . . . A 3 PRO HA . 36023 1 11 . 1 1 3 3 PRO HB2 H 1 2.417 0.001 . . . . . A 3 PRO HB2 . 36023 1 12 . 1 1 3 3 PRO HB3 H 1 2.173 0.000 . . . . . A 3 PRO HB3 . 36023 1 13 . 1 1 3 3 PRO HG2 H 1 2.064 0.001 . . . . . A 3 PRO HG2 . 36023 1 14 . 1 1 3 3 PRO HD2 H 1 4.027 0.002 . . . . . A 3 PRO HD2 . 36023 1 15 . 1 1 3 3 PRO HD3 H 1 3.960 0.004 . . . . . A 3 PRO HD3 . 36023 1 16 . 1 1 4 4 ASP H H 1 7.933 0.002 . 1 . . . A 4 ASP H . 36023 1 17 . 1 1 4 4 ASP HA H 1 4.557 0.002 . 1 . . . A 4 ASP HA . 36023 1 18 . 1 1 4 4 ASP HB2 H 1 3.129 0.000 . . . . . A 4 ASP HB2 . 36023 1 19 . 1 1 4 4 ASP HB3 H 1 2.823 0.000 . . . . . A 4 ASP HB3 . 36023 1 20 . 1 1 5 5 GLY H H 1 8.412 0.002 . 1 . . . A 5 GLY H . 36023 1 21 . 1 1 5 5 GLY HA2 H 1 4.251 0.002 . . . . . A 5 GLY HA2 . 36023 1 22 . 1 1 5 5 GLY HA3 H 1 3.799 0.002 . . . . . A 5 GLY HA3 . 36023 1 23 . 1 1 6 6 ARG H H 1 7.847 0.002 . 1 . . . A 6 ARG H . 36023 1 24 . 1 1 6 6 ARG HA H 1 4.436 0.002 . 1 . . . A 6 ARG HA . 36023 1 25 . 1 1 6 6 ARG HB2 H 1 1.965 0.005 . . . . . A 6 ARG HB2 . 36023 1 26 . 1 1 6 6 ARG HB3 H 1 1.855 0.002 . . . . . A 6 ARG HB3 . 36023 1 27 . 1 1 6 6 ARG HG2 H 1 1.593 0.005 . . . . . A 6 ARG HG2 . 36023 1 28 . 1 1 6 6 ARG HD2 H 1 3.175 0.000 . . . . . A 6 ARG HD2 . 36023 1 29 . 1 1 6 6 ARG HE H 1 7.417 0.002 . 1 . . . A 6 ARG HE . 36023 1 30 . 1 1 7 7 CYS H H 1 8.562 0.007 . 1 . . . A 7 CYS H . 36023 1 31 . 1 1 7 7 CYS HA H 1 5.481 0.010 . 1 . . . A 7 CYS HA . 36023 1 32 . 1 1 7 7 CYS HB2 H 1 3.098 0.013 . . . . . A 7 CYS HB2 . 36023 1 33 . 1 1 7 7 CYS HB3 H 1 2.713 0.010 . . . . . A 7 CYS HB3 . 36023 1 34 . 1 1 8 8 LYS H H 1 9.166 0.005 . 1 . . . A 8 LYS H . 36023 1 35 . 1 1 8 8 LYS HA H 1 4.529 0.000 . 1 . . . A 8 LYS HA . 36023 1 36 . 1 1 8 8 LYS HB2 H 1 1.880 0.004 . . . . . A 8 LYS HB2 . 36023 1 37 . 1 1 8 8 LYS HB3 H 1 1.831 0.000 . . . . . A 8 LYS HB3 . 36023 1 38 . 1 1 8 8 LYS HG2 H 1 1.465 0.000 . . . . . A 8 LYS HG2 . 36023 1 39 . 1 1 8 8 LYS HD2 H 1 1.723 0.000 . . . . . A 8 LYS HD2 . 36023 1 40 . 1 1 8 8 LYS HE2 H 1 2.931 0.000 . . . . . A 8 LYS HE2 . 36023 1 41 . 1 1 9 9 ARG H H 1 8.668 0.006 . 1 . . . A 9 ARG H . 36023 1 42 . 1 1 9 9 ARG HA H 1 4.217 0.000 . 1 . . . A 9 ARG HA . 36023 1 43 . 1 1 9 9 ARG HB2 H 1 1.790 0.002 . . . . . A 9 ARG HB2 . 36023 1 44 . 1 1 9 9 ARG HB3 H 1 1.615 0.003 . . . . . A 9 ARG HB3 . 36023 1 45 . 1 1 9 9 ARG HG2 H 1 1.418 0.002 . . . . . A 9 ARG HG2 . 36023 1 46 . 1 1 9 9 ARG HE H 1 7.281 0.000 . 1 . . . A 9 ARG HE . 36023 1 47 . 1 1 10 10 PRO HA H 1 4.408 0.000 . 1 . . . A 10 PRO HA . 36023 1 48 . 1 1 10 10 PRO HB2 H 1 2.386 0.000 . . . . . A 10 PRO HB2 . 36023 1 49 . 1 1 10 10 PRO HB3 H 1 2.173 0.000 . . . . . A 10 PRO HB3 . 36023 1 50 . 1 1 10 10 PRO HD2 H 1 3.957 0.000 . . . . . A 10 PRO HD2 . 36023 1 51 . 1 1 10 10 PRO HD3 H 1 4.026 0.000 . . . . . A 10 PRO HD3 . 36023 1 52 . 1 1 11 11 PRO HA H 1 4.351 0.001 . 1 . . . A 11 PRO HA . 36023 1 53 . 1 1 11 11 PRO HB2 H 1 2.280 0.002 . . . . . A 11 PRO HB2 . 36023 1 54 . 1 1 11 11 PRO HB3 H 1 2.166 0.000 . . . . . A 11 PRO HB3 . 36023 1 55 . 1 1 11 11 PRO HG2 H 1 1.938 0.000 . . . . . A 11 PRO HG2 . 36023 1 56 . 1 1 11 11 PRO HD2 H 1 3.915 0.000 . . . . . A 11 PRO HD2 . 36023 1 57 . 1 1 12 12 GLY H H 1 8.640 0.001 . 1 . . . A 12 GLY H . 36023 1 58 . 1 1 12 12 GLY HA2 H 1 3.998 0.001 . . . . . A 12 GLY HA2 . 36023 1 59 . 1 1 12 12 GLY HA3 H 1 3.559 0.000 . . . . . A 12 GLY HA3 . 36023 1 60 . 1 1 13 13 PHE H H 1 7.807 0.006 . 1 . . . A 13 PHE H . 36023 1 61 . 1 1 13 13 PHE HA H 1 4.166 0.000 . 1 . . . A 13 PHE HA . 36023 1 62 . 1 1 13 13 PHE HB2 H 1 3.322 0.004 . . . . . A 13 PHE HB2 . 36023 1 63 . 1 1 13 13 PHE HB3 H 1 2.739 0.003 . . . . . A 13 PHE HB3 . 36023 1 64 . 1 1 14 14 SER H H 1 8.488 0.001 . 1 . . . A 14 SER H . 36023 1 65 . 1 1 14 14 SER HA H 1 4.694 0.002 . 1 . . . A 14 SER HA . 36023 1 66 . 1 1 14 14 SER HB2 H 1 3.926 0.000 . . . . . A 14 SER HB2 . 36023 1 67 . 1 1 14 14 SER HB3 H 1 3.836 0.002 . . . . . A 14 SER HB3 . 36023 1 68 . 1 1 15 15 PRO HA H 1 4.585 0.002 . 1 . . . A 15 PRO HA . 36023 1 69 . 1 1 15 15 PRO HB2 H 1 2.146 0.001 . . . . . A 15 PRO HB2 . 36023 1 70 . 1 1 15 15 PRO HB3 H 1 2.081 0.000 . . . . . A 15 PRO HB3 . 36023 1 71 . 1 1 15 15 PRO HG2 H 1 1.952 0.001 . . . . . A 15 PRO HG2 . 36023 1 72 . 1 1 15 15 PRO HG3 H 1 1.910 0.009 . . . . . A 15 PRO HG3 . 36023 1 73 . 1 1 15 15 PRO HD2 H 1 3.803 0.001 . . . . . A 15 PRO HD2 . 36023 1 74 . 1 1 15 15 PRO HD3 H 1 3.698 0.000 . . . . . A 15 PRO HD3 . 36023 1 75 . 1 1 16 16 LEU H H 1 8.477 0.001 . 1 . . . A 16 LEU H . 36023 1 76 . 1 1 16 16 LEU HA H 1 4.505 0.005 . 1 . . . A 16 LEU HA . 36023 1 77 . 1 1 16 16 LEU HB2 H 1 1.534 0.003 . . . . . A 16 LEU HB2 . 36023 1 78 . 1 1 16 16 LEU HG H 1 1.412 0.000 . 1 . . . A 16 LEU HG . 36023 1 79 . 1 1 16 16 LEU HD11 H 1 0.840 0.003 . . . . . A 16 LEU HD11 . 36023 1 80 . 1 1 16 16 LEU HD12 H 1 0.840 0.003 . . . . . A 16 LEU HD12 . 36023 1 81 . 1 1 16 16 LEU HD13 H 1 0.840 0.003 . . . . . A 16 LEU HD13 . 36023 1 stop_ save_