data_15302 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15302 _Entry.Title ; a novel lectin-like peptide from Odorrana grahami ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-06-13 _Entry.Accession_date 2007-06-13 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.100 _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.Entry_ID 1 Jun Li . . . 15302 2 Jianxu Li . . . 15302 3 Donghai Lin . . . 15302 4 Ren Lai . . . 15302 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' . 15302 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID lectin . 15302 Odorrana . 15302 peptide . 15302 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15302 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 107 15302 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 2 . . 2010-05-26 2007-06-13 update BMRB 'update entity name' 15302 1 . . 2008-08-15 2007-06-13 original author 'original release' 15302 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2JQW 'BMRB Entry Tracking System' 15302 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15302 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18584053 _Citation.Full_citation . _Citation.Title 'Odorranalectin is a small peptide lectin with potential for drug delivery and targeting.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'PLoS ONE' _Citation.Journal_name_full 'PLoS ONE' _Citation.Journal_volume 3 _Citation.Journal_issue 6 _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 e2381 _Citation.Page_last e2381 _Citation.Year 2008 _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 Jianxu Li . . . 15302 1 2 Hongbing Wu . . . 15302 1 3 Jing Hong . . . 15302 1 4 Xueqing Xu . . . 15302 1 5 Hailong Yang . . . 15302 1 6 Bingxian Wu . . . 15302 1 7 Yipeng Wang . . . 15302 1 8 Jianhua Zhu . . . 15302 1 9 Ren Lai . . . 15302 1 10 Xinguo Jiang . . . 15302 1 11 Donghai Lin . . . 15302 1 12 Mark Prescott . C. . 15302 1 13 Huw Rees . H. . 15302 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID lectin 15302 1 Odorrana 15302 1 peptide 15302 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15302 _Assembly.ID 1 _Assembly.Name Odorrana _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 Odorrana 1 $entity A . yes native no no . . . 15302 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 Odorrana 1 CYS 6 6 SG . 1 Odorrana 1 CYS 16 16 SG . . . . . . . . . . 15302 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 15302 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Odorrana _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 YASPKCFRYPNGVLACT _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _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 17 _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 . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1894.231 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 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 BMRB 20001 . odorranalectin . . . . . 100.00 17 100.00 100.00 1.26e-02 . . . . 15302 1 2 no PDB 2JQW . "A Novel Lectin-Like Peptide From Odorrana Grahami" . . . . . 100.00 17 100.00 100.00 1.26e-02 . . . . 15302 1 3 no GB ABW34702 . "odorranalectin precursor [Odorrana grahami]" . . . . . 100.00 61 100.00 100.00 8.42e-04 . . . . 15302 1 4 no GB ADV36145 . "odorranalectin-HN1 antimicrobial peptide precursor [Odorrana hainanensis]" . . . . . 100.00 61 100.00 100.00 1.99e-03 . . . . 15302 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 . TYR . 15302 1 2 . ALA . 15302 1 3 . SER . 15302 1 4 . PRO . 15302 1 5 . LYS . 15302 1 6 . CYS . 15302 1 7 . PHE . 15302 1 8 . ARG . 15302 1 9 . TYR . 15302 1 10 . PRO . 15302 1 11 . ASN . 15302 1 12 . GLY . 15302 1 13 . VAL . 15302 1 14 . LEU . 15302 1 15 . ALA . 15302 1 16 . CYS . 15302 1 17 . THR . 15302 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 . TYR 1 1 15302 1 . ALA 2 2 15302 1 . SER 3 3 15302 1 . PRO 4 4 15302 1 . LYS 5 5 15302 1 . CYS 6 6 15302 1 . PHE 7 7 15302 1 . ARG 8 8 15302 1 . TYR 9 9 15302 1 . PRO 10 10 15302 1 . ASN 11 11 15302 1 . GLY 12 12 15302 1 . VAL 13 13 15302 1 . LEU 14 14 15302 1 . ALA 15 15 15302 1 . CYS 16 16 15302 1 . THR 17 17 15302 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 15302 _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 . 167935 organism . 'Odorrana grahami' 'Yunnanfu frog' . . Eukaryota Metazoa Odorrana grahami . . . . . . . . . . . . . . . . . . . . . 15302 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 15302 _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 . 'purified from the natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15302 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15302 _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 Odorrana 'natural abundance' . . 1 $entity . . 2 . . mM . . . . 15302 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 15302 _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 pressure 1 . atm 15302 1 temperature 298.1 . K 15302 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 15302 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 15302 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15302 1 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 15302 _Software.ID 2 _Software.Name ARIA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 15302 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15302 2 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 15302 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 15302 _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 Varian INOVA . 600 . . . 15302 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 15302 _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 NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15302 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15302 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 15302 _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 internal direct 1 . . . . . . . . . 15302 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 15302 _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 2 '2D 1H-1H TOCSY' . . . 15302 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 TYR H H 1 8.339 0.019 . 1 . . . . 1 Y HN . 15302 1 2 . 1 1 1 1 TYR HA H 1 4.238 0.002 . 1 . . . . 1 Y HA . 15302 1 3 . 1 1 1 1 TYR HB2 H 1 3.273 0.008 . 1 . . . . 1 Y HB1 . 15302 1 4 . 1 1 1 1 TYR HB3 H 1 3.054 0.010 . 1 . . . . 1 Y HB2 . 15302 1 5 . 1 1 1 1 TYR HD1 H 1 7.326 0.006 . 1 . . . . 1 Y HD1 . 15302 1 6 . 1 1 1 1 TYR HE1 H 1 7.232 0.006 . 1 . . . . 1 Y HE1 . 15302 1 7 . 1 1 1 1 TYR HE2 H 1 6.950 0.003 . 1 . . . . 1 Y HE2 . 15302 1 8 . 1 1 2 2 ALA H H 1 8.916 0.010 . 1 . . . . 2 A HN . 15302 1 9 . 1 1 2 2 ALA HA H 1 4.730 0.006 . 1 . . . . 2 A HA . 15302 1 10 . 1 1 2 2 ALA HB1 H 1 1.508 0.008 . 1 . . . . 2 A HB# . 15302 1 11 . 1 1 2 2 ALA HB2 H 1 1.508 0.008 . 1 . . . . 2 A HB# . 15302 1 12 . 1 1 2 2 ALA HB3 H 1 1.508 0.008 . 1 . . . . 2 A HB# . 15302 1 13 . 1 1 3 3 SER H H 1 8.501 0.008 . 1 . . . . 3 S HN . 15302 1 14 . 1 1 3 3 SER HA H 1 5.315 0.000 . 1 . . . . 3 S HA . 15302 1 15 . 1 1 3 3 SER HB2 H 1 3.913 0.003 . 1 . . . . 3 S HB1 . 15302 1 16 . 1 1 3 3 SER HB3 H 1 3.821 0.008 . 1 . . . . 3 S HB2 . 15302 1 17 . 1 1 4 4 PRO HA H 1 4.632 0.006 . 1 . . . . 4 P HA . 15302 1 18 . 1 1 4 4 PRO HB2 H 1 2.241 0.006 . 1 . . . . 4 P HB1 . 15302 1 19 . 1 1 4 4 PRO HB3 H 1 2.047 0.004 . 1 . . . . 4 P HB2 . 15302 1 20 . 1 1 4 4 PRO HD2 H 1 3.899 0.003 . 1 . . . . 4 P HD1 . 15302 1 21 . 1 1 4 4 PRO HG2 H 1 2.004 0.013 . 1 . . . . 4 P HG# . 15302 1 22 . 1 1 4 4 PRO HG3 H 1 2.004 0.013 . 1 . . . . 4 P HG# . 15302 1 23 . 1 1 5 5 LYS H H 1 8.322 0.012 . 1 . . . . 5 K HN . 15302 1 24 . 1 1 5 5 LYS HA H 1 4.512 0.005 . 1 . . . . 5 K HA . 15302 1 25 . 1 1 5 5 LYS HB2 H 1 1.769 0.013 . 1 . . . . 5 K HB1 . 15302 1 26 . 1 1 5 5 LYS HB3 H 1 1.583 0.003 . 1 . . . . 5 K HB2 . 15302 1 27 . 1 1 5 5 LYS HD2 H 1 1.870 0.010 . 1 . . . . 5 K HD# . 15302 1 28 . 1 1 5 5 LYS HD3 H 1 1.870 0.010 . 1 . . . . 5 K HD# . 15302 1 29 . 1 1 5 5 LYS HE2 H 1 3.008 0.005 . 1 . . . . 5 K HE# . 15302 1 30 . 1 1 5 5 LYS HE3 H 1 3.008 0.005 . 1 . . . . 5 K HE# . 15302 1 31 . 1 1 5 5 LYS HG2 H 1 1.566 0.002 . 1 . . . . 5 K HG# . 15302 1 32 . 1 1 5 5 LYS HG3 H 1 1.566 0.002 . 1 . . . . 5 K HG# . 15302 1 33 . 1 1 6 6 CYS H H 1 8.252 0.011 . 1 . . . . 6 C HN . 15302 1 34 . 1 1 6 6 CYS HA H 1 4.582 0.007 . 1 . . . . 6 C HA . 15302 1 35 . 1 1 6 6 CYS HB2 H 1 2.589 0.006 . 2 . . . . 6 C HB# . 15302 1 36 . 1 1 6 6 CYS HB3 H 1 2.589 0.006 . 2 . . . . 6 C HB# . 15302 1 37 . 1 1 7 7 PHE H H 1 8.280 0.003 . 1 . . . . 7 F HN . 15302 1 38 . 1 1 7 7 PHE HA H 1 4.779 0.004 . 1 . . . . 7 F HA . 15302 1 39 . 1 1 7 7 PHE HB2 H 1 2.826 0.007 . 2 . . . . 7 F HB1 . 15302 1 40 . 1 1 7 7 PHE HD1 H 1 7.711 0.011 . 1 . . . . 7 F HD1 . 15302 1 41 . 1 1 7 7 PHE HD2 H 1 7.214 0.006 . 1 . . . . 7 F HD2 . 15302 1 42 . 1 1 8 8 ARG H H 1 8.333 0.008 . 1 . . . . 8 R HN . 15302 1 43 . 1 1 8 8 ARG HA H 1 4.617 0.008 . 1 . . . . 8 R HA . 15302 1 44 . 1 1 8 8 ARG HB2 H 1 1.879 0.007 . 1 . . . . 8 R HB1 . 15302 1 45 . 1 1 8 8 ARG HB3 H 1 1.731 0.016 . 1 . . . . 8 R HB2 . 15302 1 46 . 1 1 8 8 ARG HD2 H 1 3.293 0.009 . 1 . . . . 8 R HD# . 15302 1 47 . 1 1 8 8 ARG HD3 H 1 3.293 0.009 . 1 . . . . 8 R HD# . 15302 1 48 . 1 1 8 8 ARG HE H 1 7.737 0.009 . 1 . . . . 8 R HE . 15302 1 49 . 1 1 8 8 ARG HG2 H 1 1.695 0.011 . 1 . . . . 8 R HG# . 15302 1 50 . 1 1 8 8 ARG HG3 H 1 1.695 0.011 . 1 . . . . 8 R HG# . 15302 1 51 . 1 1 8 8 ARG HH21 H 1 7.528 0.014 . 2 . . . . 8 R HH21 . 15302 1 52 . 1 1 9 9 TYR H H 1 8.500 0.008 . 1 . . . . 9 Y HN . 15302 1 53 . 1 1 9 9 TYR HA H 1 4.825 0.011 . 1 . . . . 9 Y HA . 15302 1 54 . 1 1 9 9 TYR HB2 H 1 3.221 0.017 . 1 . . . . 9 Y HB1 . 15302 1 55 . 1 1 9 9 TYR HB3 H 1 2.996 0.007 . 1 . . . . 9 Y HB2 . 15302 1 56 . 1 1 9 9 TYR HD1 H 1 7.362 0.009 . 1 . . . . 9 Y HD1 . 15302 1 57 . 1 1 9 9 TYR HD2 H 1 6.928 0.004 . 1 . . . . 9 Y HD2 . 15302 1 58 . 1 1 10 10 PRO HA H 1 4.582 0.005 . 1 . . . . 10 P HA . 15302 1 59 . 1 1 10 10 PRO HB2 H 1 2.281 0.007 . 1 . . . . 10 P HB1 . 15302 1 60 . 1 1 10 10 PRO HB3 H 1 2.197 0.008 . 1 . . . . 10 P HB2 . 15302 1 61 . 1 1 10 10 PRO HD2 H 1 3.895 0.016 . 1 . . . . 10 P HD1 . 15302 1 62 . 1 1 10 10 PRO HD3 H 1 3.782 0.005 . 1 . . . . 10 P HD2 . 15302 1 63 . 1 1 10 10 PRO HG2 H 1 2.105 0.007 . 1 . . . . 10 P HG# . 15302 1 64 . 1 1 10 10 PRO HG3 H 1 2.105 0.007 . 1 . . . . 10 P HG# . 15302 1 65 . 1 1 11 11 ASN H H 1 8.091 0.036 . 1 . . . . 11 N HN . 15302 1 66 . 1 1 11 11 ASN HA H 1 4.780 0.005 . 1 . . . . 11 N HA . 15302 1 67 . 1 1 11 11 ASN HB2 H 1 3.175 0.004 . 1 . . . . 11 N HB1 . 15302 1 68 . 1 1 11 11 ASN HB3 H 1 2.998 0.007 . 1 . . . . 11 N HB2 . 15302 1 69 . 1 1 11 11 ASN HD21 H 1 7.326 0.006 . 1 . . . . 11 N HD21 . 15302 1 70 . 1 1 11 11 ASN HD22 H 1 6.987 0.007 . 1 . . . . 11 N HD22 . 15302 1 71 . 1 1 12 12 GLY H H 1 8.243 0.007 . 1 . . . . 12 G HN . 15302 1 72 . 1 1 12 12 GLY HA2 H 1 4.025 0.004 . 1 . . . . 12 G HA1 . 15302 1 73 . 1 1 13 13 VAL H H 1 7.979 0.009 . 1 . . . . 13 V HN . 15302 1 74 . 1 1 13 13 VAL HA H 1 4.406 0.003 . 1 . . . . 13 V HA . 15302 1 75 . 1 1 13 13 VAL HB H 1 2.265 0.009 . 1 . . . . 13 V HB . 15302 1 76 . 1 1 13 13 VAL HG11 H 1 1.110 0.008 . 1 . . . . 13 V HG1# . 15302 1 77 . 1 1 13 13 VAL HG12 H 1 1.110 0.008 . 1 . . . . 13 V HG1# . 15302 1 78 . 1 1 13 13 VAL HG13 H 1 1.110 0.008 . 1 . . . . 13 V HG1# . 15302 1 79 . 1 1 13 13 VAL HG21 H 1 1.076 0.001 . 1 . . . . 13 V HG2# . 15302 1 80 . 1 1 13 13 VAL HG22 H 1 1.076 0.001 . 1 . . . . 13 V HG2# . 15302 1 81 . 1 1 13 13 VAL HG23 H 1 1.076 0.001 . 1 . . . . 13 V HG2# . 15302 1 82 . 1 1 14 14 LEU H H 1 8.301 0.011 . 1 . . . . 14 L HN . 15302 1 83 . 1 1 14 14 LEU HA H 1 4.600 0.011 . 1 . . . . 14 L HA . 15302 1 84 . 1 1 14 14 LEU HB2 H 1 1.858 0.008 . 1 . . . . 14 L HB1 . 15302 1 85 . 1 1 14 14 LEU HB3 H 1 1.729 0.011 . 1 . . . . 14 L HB2 . 15302 1 86 . 1 1 14 14 LEU HD11 H 1 1.097 0.006 . 1 . . . . 14 L HD1# . 15302 1 87 . 1 1 14 14 LEU HD12 H 1 1.097 0.006 . 1 . . . . 14 L HD1# . 15302 1 88 . 1 1 14 14 LEU HD13 H 1 1.097 0.006 . 1 . . . . 14 L HD1# . 15302 1 89 . 1 1 14 14 LEU HD21 H 1 1.047 0.001 . 1 . . . . 14 L HD2# . 15302 1 90 . 1 1 14 14 LEU HD22 H 1 1.047 0.001 . 1 . . . . 14 L HD2# . 15302 1 91 . 1 1 14 14 LEU HD23 H 1 1.047 0.001 . 1 . . . . 14 L HD2# . 15302 1 92 . 1 1 14 14 LEU HG H 1 1.686 0.002 . 1 . . . . 14 L HG . 15302 1 93 . 1 1 15 15 ALA H H 1 8.215 0.011 . 1 . . . . 15 A HN . 15302 1 94 . 1 1 15 15 ALA HA H 1 4.566 0.004 . 1 . . . . 15 A HA . 15302 1 95 . 1 1 15 15 ALA HB1 H 1 1.442 0.010 . 1 . . . . 15 A HB# . 15302 1 96 . 1 1 15 15 ALA HB2 H 1 1.442 0.010 . 1 . . . . 15 A HB# . 15302 1 97 . 1 1 15 15 ALA HB3 H 1 1.442 0.010 . 1 . . . . 15 A HB# . 15302 1 98 . 1 1 16 16 CYS H H 1 8.441 0.011 . 1 . . . . 16 C HN . 15302 1 99 . 1 1 16 16 CYS HA H 1 4.704 0.006 . 1 . . . . 16 C HA . 15302 1 100 . 1 1 16 16 CYS HB2 H 1 2.684 0.007 . 1 . . . . 16 C HB# . 15302 1 101 . 1 1 16 16 CYS HB3 H 1 2.684 0.007 . 1 . . . . 16 C HB# . 15302 1 102 . 1 1 17 17 THR H H 1 7.862 0.007 . 1 . . . . 17 T HN . 15302 1 103 . 1 1 17 17 THR HA H 1 4.424 0.006 . 1 . . . . 17 T HA . 15302 1 104 . 1 1 17 17 THR HB H 1 4.380 0.005 . 1 . . . . 17 T HB . 15302 1 105 . 1 1 17 17 THR HG21 H 1 1.254 0.008 . 1 . . . . 17 T HG2# . 15302 1 106 . 1 1 17 17 THR HG22 H 1 1.254 0.008 . 1 . . . . 17 T HG2# . 15302 1 107 . 1 1 17 17 THR HG23 H 1 1.254 0.008 . 1 . . . . 17 T HG2# . 15302 1 stop_ save_