data_20001 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 20001 _Entry.Title ; A novel lectin-like peptide from Odorrana grahami ; _Entry.Type 'small molecule structure' _Entry.Version_type original _Entry.Submission_date 2007-11-16 _Entry.Accession_date 2007-11-16 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.0.8.109 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . 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 Jing Hong . . . . 20001 2 Donghai Lin . . . . 20001 3 Ren Lai . . . . 20001 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 20001 coupling_constants 1 20001 homonucl_NOEs 1 20001 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 104 20001 'coupling constants' 12 20001 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 3 . . 2012-06-28 2007-11-16 update BMRB 'coordinate file not annotated' 20001 2 . . 2010-06-03 2007-11-16 update BMRB 'edit entity/assembly name' 20001 1 . . 2008-07-15 2007-11-16 original author 'original release' 20001 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 20001 _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 . _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 . _Citation.Page_last . _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Jianxu Li . . . . 20001 1 2 Hongbing Wu . . . . 20001 1 3 Jing Hong . . . . 20001 1 4 Xueqing Xu . . . . 20001 1 5 Hailong Yang . . . . 20001 1 6 Bingxian Wu . . . . 20001 1 7 Yipeng Wang . . . . 20001 1 8 Jianhua Zhu . . . . 20001 1 9 Ren Lai . . . . 20001 1 10 Xinguo Jiang . . . . 20001 1 11 Donghai Lin . . . . 20001 1 12 Mark Prescott . C. . . 20001 1 13 Huw Rees . H. . . 20001 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 20001 _Assembly.ID 1 _Assembly.Name odorranalectin _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 odorranalectin 1 $entity A . yes native no no . . . 20001 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 6 6 SG . 1 . 1 CYS 16 16 SG . . . . . . . . . . . . 20001 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 20001 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name odorranalectin _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; YASPKCFRYPNGVLACT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 1 _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 1888.21 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 15302 . Odorrana . . . . . 100.00 17 100.00 100.00 1.26e-02 . . . . 20001 1 2 no PDB 2JQW . 'A Novel Lectin-Like Peptide From Odorrana Grahami' . . . . . 100.00 17 100.00 100.00 1.26e-02 . . . . 20001 1 3 no GB ABW34702 . 'odorranalectin precursor [Odorrana grahami]' . . . . . 100.00 61 100.00 100.00 8.42e-04 . . . . 20001 1 4 no GB ADV36145 . 'odorranalectin-HN1 antimicrobial peptide precursor [Odorrana hainanensis]' . . . . . 100.00 61 100.00 100.00 1.99e-03 . . . . 20001 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 . 20001 1 2 . ALA . 20001 1 3 . SER . 20001 1 4 . PRO . 20001 1 5 . LYS . 20001 1 6 . CYS . 20001 1 7 . PHE . 20001 1 8 . ARG . 20001 1 9 . TYR . 20001 1 10 . PRO . 20001 1 11 . ASN . 20001 1 12 . GLY . 20001 1 13 . VAL . 20001 1 14 . LEU . 20001 1 15 . ALA . 20001 1 16 . CYS . 20001 1 17 . THR . 20001 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 20001 1 . ALA 2 2 20001 1 . SER 3 3 20001 1 . PRO 4 4 20001 1 . LYS 5 5 20001 1 . CYS 6 6 20001 1 . PHE 7 7 20001 1 . ARG 8 8 20001 1 . TYR 9 9 20001 1 . PRO 10 10 20001 1 . ASN 11 11 20001 1 . GLY 12 12 20001 1 . VAL 13 13 20001 1 . LEU 14 14 20001 1 . ALA 15 15 20001 1 . CYS 16 16 20001 1 . THR 17 17 20001 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 20001 _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 . 167935 organism . 'Odorrana grahami' 'Yunnanfu frog' . . Eukaryota Metazoa Odorrana grahami . . . . . . . . . . . . . 20001 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 20001 _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 . 'chemical synthesis' . . . . . . . . . . . . . . . . 20001 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 20001 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '3mM odorranalectin peptide in NMR buffer' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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 'odorranalectin peptide' 'natural abundance' . . 1 $entity . . 3 . . mM . . . . 20001 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 20001 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 20001 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 20001 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 20001 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 20001 _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' 100 . mM 20001 1 pH 6.0 . pH 20001 1 pressure 1 . atm 20001 1 temperature 298 . K 20001 1 stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 20001 _Software.ID 2 _Software.Type . _Software.Name ARIA _Software.Version 2.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 20001 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 20001 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 20001 _Software.ID 3 _Software.Type . _Software.Name SPARKY _Software.Version 3.112 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 20001 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 20001 3 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 20001 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version 1.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 20001 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 20001 1 'structure solution' 20001 1 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 20001 _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 20001 _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 . . . 20001 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 20001 _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 . . . . . . . . . . . . . . . . 20001 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20001 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 20001 _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 water protons . . . . ppm 4.7 internal direct 1.0 . . . . . 20001 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 20001 _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' . . . 20001 1 2 '2D 1H-1H NOESY' . . . 20001 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $SPARKY . . 20001 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 TYR HD1 H 1 7.607 0.003 . 1 . . . . . 1 Y HD# . 20001 1 2 . 1 1 1 1 TYR HD2 H 1 7.607 0.003 . 1 . . . . . 1 Y HD# . 20001 1 3 . 1 1 1 1 TYR HE1 H 1 6.934 0.004 . 1 . . . . . 1 Y HE# . 20001 1 4 . 1 1 1 1 TYR HE2 H 1 6.934 0.004 . 1 . . . . . 1 Y HE# . 20001 1 5 . 1 1 3 3 SER H H 1 8.324 0.001 . 1 . . . . . 3 S HN . 20001 1 6 . 1 1 3 3 SER HA H 1 4.706 0.002 . 1 . . . . . 3 S HA . 20001 1 7 . 1 1 3 3 SER HB2 H 1 3.896 0.002 . 2 . . . . . 3 S HB1 . 20001 1 8 . 1 1 3 3 SER HB3 H 1 3.847 0.003 . 2 . . . . . 3 S HB2 . 20001 1 9 . 1 1 4 4 PRO HA H 1 4.484 0.002 . 1 . . . . . 4 P HA . 20001 1 10 . 1 1 4 4 PRO HB2 H 1 2.282 0.004 . 2 . . . . . 4 P HB1 . 20001 1 11 . 1 1 4 4 PRO HB3 H 1 2.028 0.008 . 2 . . . . . 4 P HB2 . 20001 1 12 . 1 1 4 4 PRO HD2 H 1 3.862 0.004 . 2 . . . . . 4 P HD1 . 20001 1 13 . 1 1 4 4 PRO HD3 H 1 3.736 0.005 . 2 . . . . . 4 P HD2 . 20001 1 14 . 1 1 4 4 PRO HG2 H 1 2.037 0.005 . 2 . . . . . 4 P HG1 . 20001 1 15 . 1 1 4 4 PRO HG3 H 1 1.903 0.008 . 2 . . . . . 4 P HG2 . 20001 1 16 . 1 1 5 5 LYS H H 1 8.532 0.004 . 1 . . . . . 5 K HN . 20001 1 17 . 1 1 5 5 LYS HA H 1 4.413 0.003 . 1 . . . . . 5 K HA . 20001 1 18 . 1 1 5 5 LYS HB2 H 1 1.876 0.005 . 2 . . . . . 5 K HB1 . 20001 1 19 . 1 1 5 5 LYS HB3 H 1 1.788 0.007 . 2 . . . . . 5 K HB2 . 20001 1 20 . 1 1 5 5 LYS HD2 H 1 1.691 0.006 . 2 . . . . . 5 K HD# . 20001 1 21 . 1 1 5 5 LYS HD3 H 1 1.691 0.006 . 2 . . . . . 5 K HD# . 20001 1 22 . 1 1 5 5 LYS HE2 H 1 2.987 0.007 . 2 . . . . . 5 K HE# . 20001 1 23 . 1 1 5 5 LYS HE3 H 1 2.987 0.007 . 2 . . . . . 5 K HE# . 20001 1 24 . 1 1 5 5 LYS HG2 H 1 1.468 0.004 . 2 . . . . . 5 K HG1 . 20001 1 25 . 1 1 5 5 LYS HG3 H 1 1.399 0.004 . 2 . . . . . 5 K HG2 . 20001 1 26 . 1 1 6 6 CYS H H 1 8.312 0.005 . 1 . . . . . 6 C HN . 20001 1 27 . 1 1 6 6 CYS HA H 1 5.430 0.003 . 1 . . . . . 6 C HA . 20001 1 28 . 1 1 6 6 CYS HB2 H 1 3.065 0.006 . 2 . . . . . 6 C HB1 . 20001 1 29 . 1 1 6 6 CYS HB3 H 1 2.725 0.001 . 2 . . . . . 6 C HB2 . 20001 1 30 . 1 1 7 7 PHE H H 1 8.798 0.004 . 1 . . . . . 7 F HN . 20001 1 31 . 1 1 7 7 PHE HA H 1 4.616 0.003 . 1 . . . . . 7 F HA . 20001 1 32 . 1 1 7 7 PHE HB2 H 1 2.930 0.005 . 2 . . . . . 7 F HB# . 20001 1 33 . 1 1 7 7 PHE HB3 H 1 2.930 0.005 . 2 . . . . . 7 F HB# . 20001 1 34 . 1 1 7 7 PHE HD1 H 1 6.974 0.006 . 1 . . . . . 7 F HD# . 20001 1 35 . 1 1 7 7 PHE HD2 H 1 6.974 0.006 . 1 . . . . . 7 F HD# . 20001 1 36 . 1 1 7 7 PHE HE1 H 1 7.146 0.002 . 1 . . . . . 7 F HE# . 20001 1 37 . 1 1 7 7 PHE HE2 H 1 7.146 0.002 . 1 . . . . . 7 F HE# . 20001 1 38 . 1 1 8 8 ARG H H 1 8.131 0.004 . 1 . . . . . 8 R HN . 20001 1 39 . 1 1 8 8 ARG HA H 1 4.868 0.002 . 1 . . . . . 8 R HA . 20001 1 40 . 1 1 8 8 ARG HB2 H 1 1.622 0.006 . 2 . . . . . 8 R HB1 . 20001 1 41 . 1 1 8 8 ARG HB3 H 1 1.511 0.006 . 2 . . . . . 8 R HB2 . 20001 1 42 . 1 1 8 8 ARG HD2 H 1 3.111 0.004 . 2 . . . . . 8 R HD1 . 20001 1 43 . 1 1 8 8 ARG HD3 H 1 3.091 0.006 . 2 . . . . . 8 R HD2 . 20001 1 44 . 1 1 8 8 ARG HG2 H 1 1.514 0.003 . 2 . . . . . 8 R HG1 . 20001 1 45 . 1 1 8 8 ARG HG3 H 1 1.381 0.009 . 2 . . . . . 8 R HG2 . 20001 1 46 . 1 1 9 9 TYR H H 1 8.861 0.004 . 1 . . . . . 9 Y HN . 20001 1 47 . 1 1 9 9 TYR HA H 1 4.671 0.004 . 2 . . . . . 9 Y HA . 20001 1 48 . 1 1 9 9 TYR HB2 H 1 3.259 0.009 . 2 . . . . . 9 Y HB1 . 20001 1 49 . 1 1 9 9 TYR HB3 H 1 3.120 0.008 . 2 . . . . . 9 Y HB2 . 20001 1 50 . 1 1 9 9 TYR HD1 H 1 7.291 0.004 . 1 . . . . . 9 Y HD# . 20001 1 51 . 1 1 9 9 TYR HD2 H 1 7.291 0.004 . 1 . . . . . 9 Y HD# . 20001 1 52 . 1 1 9 9 TYR HE1 H 1 6.866 0.005 . 1 . . . . . 9 Y HE# . 20001 1 53 . 1 1 9 9 TYR HE2 H 1 6.866 0.005 . 1 . . . . . 9 Y HE# . 20001 1 54 . 1 1 10 10 PRO HA H 1 4.405 0.005 . 1 . . . . . 10 P HA . 20001 1 55 . 1 1 10 10 PRO HB2 H 1 2.460 0.005 . 2 . . . . . 10 P HB1 . 20001 1 56 . 1 1 10 10 PRO HB3 H 1 2.227 0.005 . 2 . . . . . 10 P HB2 . 20001 1 57 . 1 1 10 10 PRO HD2 H 1 4.048 0.003 . 1 . . . . . 10 P HD# . 20001 1 58 . 1 1 10 10 PRO HD3 H 1 4.048 0.003 . 1 . . . . . 10 P HD# . 20001 1 59 . 1 1 10 10 PRO HG2 H 1 2.126 0.007 . 2 . . . . . 10 P HG1 . 20001 1 60 . 1 1 10 10 PRO HG3 H 1 1.996 0.008 . 2 . . . . . 10 P HG2 . 20001 1 61 . 1 1 11 11 ASN H H 1 7.796 0.004 . 1 . . . . . 11 N HN . 20001 1 62 . 1 1 11 11 ASN HA H 1 4.586 0.002 . 1 . . . . . 11 N HA . 20001 1 63 . 1 1 11 11 ASN HB2 H 1 3.210 0.007 . 2 . . . . . 11 N HB1 . 20001 1 64 . 1 1 11 11 ASN HB3 H 1 2.876 0.004 . 2 . . . . . 11 N HB2 . 20001 1 65 . 1 1 11 11 ASN HD21 H 1 7.412 0.004 . 2 . . . . . 11 N HD21 . 20001 1 66 . 1 1 11 11 ASN HD22 H 1 6.563 0.004 . 2 . . . . . 11 N HD22 . 20001 1 67 . 1 1 12 12 GLY H H 1 8.523 0.004 . 1 . . . . . 12 G HN . 20001 1 68 . 1 1 12 12 GLY HA2 H 1 4.304 0.002 . 2 . . . . . 12 G HA1 . 20001 1 69 . 1 1 12 12 GLY HA3 H 1 3.626 0.001 . 2 . . . . . 12 G HA2 . 20001 1 70 . 1 1 13 13 VAL H H 1 7.542 0.004 . 1 . . . . . 13 V HN . 20001 1 71 . 1 1 13 13 VAL HA H 1 3.864 0.008 . 1 . . . . . 13 V HA . 20001 1 72 . 1 1 13 13 VAL HB H 1 2.146 0.005 . 1 . . . . . 13 V HB . 20001 1 73 . 1 1 13 13 VAL HG11 H 1 0.941 0.005 . 1 . . . . . 13 V HG11 . 20001 1 74 . 1 1 13 13 VAL HG12 H 1 0.941 0.005 . 1 . . . . . 13 V HG11 . 20001 1 75 . 1 1 13 13 VAL HG13 H 1 0.941 0.005 . 1 . . . . . 13 V HG11 . 20001 1 76 . 1 1 13 13 VAL HG21 H 1 0.910 0.007 . 1 . . . . . 13 V HG21 . 20001 1 77 . 1 1 13 13 VAL HG22 H 1 0.910 0.007 . 1 . . . . . 13 V HG21 . 20001 1 78 . 1 1 13 13 VAL HG23 H 1 0.910 0.007 . 1 . . . . . 13 V HG21 . 20001 1 79 . 1 1 14 14 LEU H H 1 8.413 0.004 . 1 . . . . . 14 L HN . 20001 1 80 . 1 1 14 14 LEU HA H 1 4.774 0.001 . 1 . . . . . 14 L HA . 20001 1 81 . 1 1 14 14 LEU HB2 H 1 1.707 0.007 . 2 . . . . . 14 L HB1 . 20001 1 82 . 1 1 14 14 LEU HB3 H 1 1.439 0.006 . 2 . . . . . 14 L HB2 . 20001 1 83 . 1 1 14 14 LEU HD11 H 1 0.814 0.003 . 1 . . . . . 14 L HD11 . 20001 1 84 . 1 1 14 14 LEU HD12 H 1 0.814 0.003 . 1 . . . . . 14 L HD11 . 20001 1 85 . 1 1 14 14 LEU HD13 H 1 0.814 0.003 . 1 . . . . . 14 L HD11 . 20001 1 86 . 1 1 14 14 LEU HD21 H 1 0.765 0.004 . 1 . . . . . 14 L HD21 . 20001 1 87 . 1 1 14 14 LEU HD22 H 1 0.765 0.004 . 1 . . . . . 14 L HD21 . 20001 1 88 . 1 1 14 14 LEU HD23 H 1 0.765 0.004 . 1 . . . . . 14 L HD21 . 20001 1 89 . 1 1 14 14 LEU HG H 1 1.491 0.008 . 1 . . . . . 14 L HG . 20001 1 90 . 1 1 15 15 ALA H H 1 8.929 0.004 . 1 . . . . . 15 A HN . 20001 1 91 . 1 1 15 15 ALA HA H 1 4.683 0.000 . 1 . . . . . 15 A HA . 20001 1 92 . 1 1 15 15 ALA HB1 H 1 1.253 0.003 . 1 . . . . . 15 A HB# . 20001 1 93 . 1 1 15 15 ALA HB2 H 1 1.253 0.003 . 1 . . . . . 15 A HB# . 20001 1 94 . 1 1 15 15 ALA HB3 H 1 1.253 0.003 . 1 . . . . . 15 A HB# . 20001 1 95 . 1 1 16 16 CYS H H 1 8.689 0.005 . 1 . . . . . 16 C HN . 20001 1 96 . 1 1 16 16 CYS HA H 1 5.429 0.006 . 1 . . . . . 16 C HA . 20001 1 97 . 1 1 16 16 CYS HB2 H 1 3.027 0.008 . 2 . . . . . 16 C HB# . 20001 1 98 . 1 1 16 16 CYS HB3 H 1 3.027 0.008 . 2 . . . . . 16 C HB# . 20001 1 99 . 1 1 17 17 THR H H 1 8.320 0.006 . 1 . . . . . 17 T HN . 20001 1 100 . 1 1 17 17 THR HA H 1 4.314 0.003 . 1 . . . . . 17 T HA . 20001 1 101 . 1 1 17 17 THR HB H 1 4.237 0.002 . 1 . . . . . 17 T HB . 20001 1 102 . 1 1 17 17 THR HG21 H 1 1.244 0.004 . 1 . . . . . 17 T HG21 . 20001 1 103 . 1 1 17 17 THR HG22 H 1 1.244 0.004 . 1 . . . . . 17 T HG21 . 20001 1 104 . 1 1 17 17 THR HG23 H 1 1.244 0.004 . 1 . . . . . 17 T HG21 . 20001 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_list_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constant_list_1 _Coupling_constant_list.Entry_ID 20001 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_conditions_1 _Coupling_constant_list.Spectrometer_frequency_1H 600 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID 1 '2D 1H-1H TOCSY' . . . 20001 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_asym_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_asym_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 3 3 SER H H 1 . . 1 1 3 3 SER HA H 1 . 5.4 . . 0.5 . . . . . . . . . . . . . 20001 1 2 3JHNHA . 1 1 5 5 LYS H H 1 . . 1 1 5 5 LYS HA H 1 . 8.4 . . 0.5 . . . . . . . . . . . . . 20001 1 3 3JHNHA . 1 1 6 6 CYS H H 1 . . 1 1 6 6 CYS HA H 1 . 8.4 . . 0.5 . . . . . . . . . . . . . 20001 1 4 3JHNHA . 1 1 7 7 PHE H H 1 . . 1 1 7 7 PHE HA H 1 . 8.4 . . 0.5 . . . . . . . . . . . . . 20001 1 5 3JHNHA . 1 1 8 8 ARG H H 1 . . 1 1 8 8 ARG HA H 1 . 8.4 . . 0.5 . . . . . . . . . . . . . 20001 1 6 3JHNHA . 1 1 9 9 TYR H H 1 . . 1 1 9 9 TYR HA H 1 . 6.6 . . 0.5 . . . . . . . . . . . . . 20001 1 7 3JHNHA . 1 1 11 11 ASN H H 1 . . 1 1 11 11 ASN HA H 1 . 6.6 . . 0.5 . . . . . . . . . . . . . 20001 1 8 3JHNHA . 1 1 13 13 VAL H H 1 . . 1 1 13 13 VAL HA H 1 . 5.4 . . 0.5 . . . . . . . . . . . . . 20001 1 9 3JHNHA . 1 1 14 14 LEU H H 1 . . 1 1 14 14 LEU HA H 1 . 8.4 . . 0.5 . . . . . . . . . . . . . 20001 1 10 3JHNHA . 1 1 15 15 ALA H H 1 . . 1 1 15 15 ALA HA H 1 . 8.4 . . 0.5 . . . . . . . . . . . . . 20001 1 11 3JHNHA . 1 1 16 16 CYS H H 1 . . 1 1 16 16 CYS HA H 1 . 9.0 . . 0.5 . . . . . . . . . . . . . 20001 1 12 3JHNHA . 1 1 17 17 THR H H 1 . . 1 1 17 17 THR HA H 1 . 8.4 . . 0.5 . . . . . . . . . . . . . 20001 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 20001 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 2 . . H 1 1H . . 8000 . . . . . . . 20001 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 94840.0 . height 20001 1 2 70041.0 . height 20001 1 3 35947.0 . height 20001 1 4 52311.0 . height 20001 1 5 48473.0 . height 20001 1 6 203794.0 . height 20001 1 7 946091.0 . height 20001 1 8 128690.0 . height 20001 1 9 513568.0 . height 20001 1 10 25131.0 . height 20001 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Line_width_val _Peak_char.Line_width_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Decay_rate_val _Peak_char.Decay_rate_val_err _Peak_char.Coupling_pattern _Peak_char.Bounding_box_upper_val _Peak_char.Bounding_box_lower_val _Peak_char.Bounding_box_range_val _Peak_char.Details _Peak_char.Derivation_method_ID _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 8.308 . . . . . . . . . . . . . 20001 1 1 2 3.066 . . . . . . . . . . . . . 20001 1 2 1 1.606 . . . . . . . . . . . . . 20001 1 2 2 8.135 . . . . . . . . . . . . . 20001 1 3 1 3.113 . . . . . . . . . . . . . 20001 1 3 2 8.531 . . . . . . . . . . . . . 20001 1 4 1 3.113 . . . . . . . . . . . . . 20001 1 4 2 1.384 . . . . . . . . . . . . . 20001 1 5 1 4.392 . . . . . . . . . . . . . 20001 1 5 2 8.534 . . . . . . . . . . . . . 20001 1 6 1 2.233 . . . . . . . . . . . . . 20001 1 6 2 2.006 . . . . . . . . . . . . . 20001 1 7 1 2.118 . . . . . . . . . . . . . 20001 1 7 2 2.226 . . . . . . . . . . . . . 20001 1 8 1 1.989 . . . . . . . . . . . . . 20001 1 8 2 4.408 . . . . . . . . . . . . . 20001 1 9 1 1.994 . . . . . . . . . . . . . 20001 1 9 2 2.462 . . . . . . . . . . . . . 20001 1 10 1 8.929 . . . . . . . . . . . . . 20001 1 10 2 1.483 . . . . . . . . . . . . . 20001 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Assembly_atom_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Contribution_fractional_val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Ambiguity_code _Assigned_peak_chem_shift.Ambiguity_set_ID _Assigned_peak_chem_shift.Auth_atom_peak_num _Assigned_peak_chem_shift.Auth_entity_ID _Assigned_peak_chem_shift.Auth_seq_ID _Assigned_peak_chem_shift.Auth_comp_ID _Assigned_peak_chem_shift.Auth_atom_ID _Assigned_peak_chem_shift.Auth_ambiguity_code _Assigned_peak_chem_shift.Auth_ambiguity_set_ID _Assigned_peak_chem_shift.Auth_amb_atom_grp_ID _Assigned_peak_chem_shift.Resonance_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 . . . 8.308 . . . . . . . . . . . . . 6 CYS HN . . 1 . . 20001 1 1 2 . . . 3.066 . . . . . . . . . . . . . 6 CYS HB1 . . 1 . . 20001 1 2 1 . . . 1.606 . . . . . . . . . . . . . 8 ARG HB1 . . 1 . . 20001 1 2 2 . . . 8.135 . . . . . . . . . . . . . 8 ARG HN . . 1 . . 20001 1 3 1 . . . 3.113 . . . . . . . . . . . . . 8 ARG HD1 . . 1 . . 20001 1 3 2 . . . 8.531 . . . . . . . . . . . . . 5 LYS HN . . 1 . . 20001 1 4 1 . . . 3.113 . . . . . . . . . . . . . 8 ARG HD1 . . 1 . . 20001 1 4 2 . . . 1.384 . . . . . . . . . . . . . 8 ARG HG2 . . 1 . . 20001 1 5 1 . . . 4.392 . . . . . . . . . . . . . 10 PRO HA . . 1 . . 20001 1 5 2 . . . 8.534 . . . . . . . . . . . . . 5 LYS HN . . 1 . . 20001 1 6 1 . . . 2.233 . . . . . . . . . . . . . 10 PRO HB2 . . 1 . . 20001 1 6 2 . . . 2.006 . . . . . . . . . . . . . 10 PRO HG2 . . 1 . . 20001 1 7 1 . . . 2.118 . . . . . . . . . . . . . 10 PRO HG1 . . 1 . . 20001 1 7 2 . . . 2.226 . . . . . . . . . . . . . 10 PRO HB2 . . 1 . . 20001 1 8 1 . . . 1.989 . . . . . . . . . . . . . 10 PRO HG2 . . 1 . . 20001 1 8 2 . . . 4.408 . . . . . . . . . . . . . 10 PRO HA . . 1 . . 20001 1 9 1 . . . 1.994 . . . . . . . . . . . . . 10 PRO HG2 . . 1 . . 20001 1 9 2 . . . 2.462 . . . . . . . . . . . . . 10 PRO HB1 . . 1 . . 20001 1 10 1 . . . 8.929 . . . . . . . . . . . . . 15 ALA HN . . 1 . . 20001 1 10 2 . . . 1.483 . . . . . . . . . . . . . 14 LEU HG . . 1 . . 20001 1 stop_ save_ ############################ # Homonuclear NOE values # ############################ save_homonuclear_NOE_list_1 _Homonucl_NOE_list.Sf_category homonucl_NOEs _Homonucl_NOE_list.Sf_framecode homonuclear_NOE_list_1 _Homonucl_NOE_list.Entry_ID 20001 _Homonucl_NOE_list.ID 1 _Homonucl_NOE_list.Sample_condition_list_ID 1 _Homonucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Homonucl_NOE_list.Homonuclear_NOE_val_type Distance _Homonucl_NOE_list.NOE_ref_val . _Homonucl_NOE_list.NOE_ref_description . _Homonucl_NOE_list.Details . _Homonucl_NOE_list.Text_data_format text _Homonucl_NOE_list.Text_data ; List of the NOE restraints 1 TYR QD 1 TYR QE 3.76 109360 3 SER HB2 3 SER HA 2.90 307768 3 SER HN 3 SER HB2 4.68 47311 4 PRO HB2 4 PRO HA 4.25 45784 4 PRO HB2 4 PRO HD2 3.38 77096 4 PRO HB3 4 PRO HA 3.27 172750 4 PRO HD2 3 SER HA 3.38 235882 4 PRO HD2 4 PRO HG2 3.13 37804 4 PRO HD2 4 PRO HG3 3.86 63203 4 PRO HG3 4 PRO HG2 3.12 241427 4 PRO HG3 4 PRO HG3 2.49 602057 5 LYS+ HB2 5 LYS+ HA 3.01 53684 5 LYS+ HB2 5 LYS+ HN 3.70 43673 5 LYS+ HB3 5 LYS+ HA 3.14 107290 5 LYS+ HB3 5 LYS+ HN 3.75 43005 5 LYS+ QE 6 CYS HN 2.93 78375 5 LYS+ HG2 5 LYS+ HB3 4.36 49067 5 LYS+ HG2 5 LYS+ QD 2.69 316076 5 LYS+ HG3 5 LYS+ HB3 3.60 39061 5 LYS+ HN 4 PRO HA 3.03 359279 5 LYS+ HN 4 PRO HB3 4.68 35053 5 LYS+ HN 5 LYS+ HA 3.71 133090 5 LYS+ HN 5 LYS+ HG3 4.70 22653 5 LYS+ HN 6 CYS HN 4.27 49477 6 CYS HA 6 CYS HB2 3.17 177031 6 CYS HA 7 PHE HN 2.73 379375 6 CYS HB3 8 ARG+ HG3 3.56 89536 6 CYS HB3 14 LEU QD2 4.21 36540 6 CYS HN 5 LYS+ HA 2.87 307536 6 CYS HN 5 LYS+ HB2 4.41 27904 6 CYS HN 5 LYS+ HB3 4.03 38750 6 CYS HN 6 CYS HA 2.89 337753 6 CYS HN 6 CYS HB2 4.63 36822 6 CYS HN 6 CYS HB3 3.77 94840 6 CYS HN 7 PHE HN 4.79 30150 7 PHE QB 7 PHE HA 3.12 246643 7 PHE QD 7 PHE QB 3.87 52591 7 PHE QD 9 TYR HA 4.47 38747 7 PHE QD 9 TYR QE 2.21 1579840 7 PHE QE 7 PHE QD 2.63 867135 7 PHE HN 6 CYS HB2 3.62 96933 7 PHE HN 6 CYS HB3 3.96 48389 7 PHE HN 7 PHE HA 3.97 125190 7 PHE HN 7 PHE QB 3.42 131035 7 PHE HN 14 LEU QD2 4.48 37154 7 PHE HN 15 ALA HB 4.30 41445 8 ARG+ HB2 5 LYS+ HN 4.21 36292 8 ARG+ HB2 8 ARG+ HA 3.26 112174 8 ARG+ HB2 8 ARG+ HD2 2.96 129792 8 ARG+ HB2 8 ARG+ HN 3.49 103321 8 ARG+ HB3 8 ARG+ HA 3.78 73962 8 ARG+ HB3 8 ARG+ HD2 3.43 61016 8 ARG+ HB3 8 ARG+ HG2 2.73 276942 8 ARG+ HB3 8 ARG+ HN 4.06 70041 8 ARG+ HD2 8 ARG+ HG2 3.61 50271 8 ARG+ HD3 5 LYS+ HN 4.32 35947 8 ARG+ HG2 8 ARG+ HA 3.59 56619 8 ARG+ HG2 8 ARG+ HD3 3.27 47111 8 ARG+ HN 7 PHE QB 3.42 121233 8 ARG+ HN 7 PHE HN 4.12 27489 8 ARG+ HN 8 ARG+ HA 3.75 138597 8 ARG+ HN 8 ARG+ HG2 5.11 18766 8 ARG+ HN 8 ARG+ HG3 3.56 134864 8 ARG+ HN 9 TYR HN 4.33 31628 9 TYR HB2 9 TYR HA 3.97 108904 9 TYR HB3 10 TYR QD 2.71 126525 9 TYR QD 9 TYR HA 4.04 54626 9 TYR QD 9 TYR HB2 3.37 123545 9 TYR QD 9 TYR HB3 3.75 94914 9 TYR QD 9 TYR HN 4.05 72624 9 TYR QD 13 VAL HB 4.03 66149 9 TYR QD 13 VAL QG1 4.05 55149 9 TYR QD 15 ALA HB 4.31 48650 9 TYR QE 7 PHE HA 4.81 116465 9 TYR QE 7 PHE QB 2.89 355025 9 TYR QE 7 PHE HN 4.44 55081 9 TYR QE 8 ARG+ HN 4.34 33843 9 TYR QE 9 TYR HA 4.81 86180 9 TYR QE 15 ALA HB 3.68 136974 9 TYR QE 17 THR HN 5.12 29811 9 TYR HN 8 ARG+ HA 2.69 703123 9 TYR HN 8 ARG+ HB3 4.31 33623 9 TYR HN 8 ARG+ HG2 4.59 26941 9 TYR HN 9 TYR HA 3.87 88052 9 TYR HN 9 TYR HB2 2.97 288062 9 TYR HN 9 TYR HB3 3.79 91037 9 TYR HN 10 PRO QD 4.97 29805 9 TYR HN 12 GLY HA2 4.54 26020 9 TYR HN 13 VAL HB 4.26 31571 9 TYR HN 15 ALA HB 5.13 19503 10 PRO HB2 10 PRO HB3 3.19 95716 10 PRO HB2 10 PRO QD 2.97 259766 10 PRO HB3 10 PRO HA 2.33 156079 10 PRO QD 9 TYR HA 2.55 694919 10 PRO QD 9 TYR HB2 3.83 77901 10 PRO QD 10 PRO HB3 3.86 54477 10 PRO QD 10 PRO HG2 3.61 85021 10 PRO HG2 10 PRO HA 3.85 128690 10 PRO HG2 10 PRO HB2 2.33 175178 10 PRO HG2 10 PRO HB3 2.65 513568 10 PRO HG3 10 PRO HA 3.00 59825 10 PRO HG3 10 PRO HB2 3.00 946091 10 PRO HG3 10 PRO HB3 3.12 78944 10 PRO HG3 10 PRO QD 3.01 176666 10 PRO HG3 10 PRO HG2 2.29 426292 11 ASN HB2 11 ASN HA 2.81 164170 11 ASN HB3 11 ASN HA 2.67 156289 11 ASN HD21 11 ASN HB2 3.73 89846 11 ASN HD21 11 ASN HB3 3.66 104166 11 ASN HD21 13 VAL QG2 4.02 69744 11 ASN HD22 9 TYR HB2 4.18 24668 11 ASN HD22 11 ASN HB2 3.94 63565 11 ASN HD22 11 ASN HB3 3.95 66191 11 ASN HN 9 TYR HB2 3.87 62244 11 ASN HN 9 TYR HB3 3.68 98935 11 ASN HN 10 PRO HA 3.87 74459 11 ASN HN 10 PRO HB3 3.74 22420 11 ASN HN 10 PRO QD 4.21 55438 11 ASN HN 10 PRO HG2 4.13 44964 11 ASN HN 11 ASN HA 4.36 136352 11 ASN HN 11 ASN HB2 4.71 95636 11 ASN HN 11 ASN HB3 3.74 40525 11 ASN HN 11 ASN HD21 3.01 22433 11 ASN HN 11 ASN HD22 4.99 22337 11 ASN HN 12 GLY HN 3.74 102990 11 ASN HN 13 VAL QG2 4.84 22505 12 GLY HN 9 TYR HB2 3.57 26114 12 GLY HN 9 TYR HB3 5.28 20530 12 GLY HN 9 TYR HN 4.03 38338 12 GLY HN 11 TYR HA 3.53 79138 12 GLY HN 12 GLY HA2 3.48 223880 12 GLY HN 12 GLY HA3 3.04 114140 12 GLY HN 13 VAL HN 3.46 160768 13 VAL HA 13 VAL HB 4.94 38555 13 VAL HA 13 VAL QG2 2.86 230646 13 VAL HA 14 LEU HN 2.59 694467 13 VAL HB 9 VAL HB2 2.82 101830 13 VAL HB 9 VAL HB3 3.66 44822 13 VAL HB 13 VAL QG1 2.64 162923 13 VAL QG2 11 ASN HD22 3.97 63789 13 VAL QG2 13 VAL HB 2.82 238539 13 VAL QG2 14 LEU HN 4.67 54786 13 VAL HN 9 VAL HB3 4.78 29488 13 VAL HN 9 VAL HB2 3.83 80393 13 VAL HN 9 VAL HN 4.59 39261 13 VAL HN 12 GLY HA2 3.97 49230 13 VAL HN 12 GLY HA3 3.88 59687 13 VAL HN 13 VAL HA 3.60 134548 13 VAL HN 13 VAL HB 3.08 296776 13 VAL HN 13 VAL QG2 3.27 267422 13 VAL HN 14 LEU HN 4.74 34495 14 LEU HB2 14 LEU HN 3.09 83823 14 LEU HB3 14 LEU HB2 2.21 559296 14 LEU HB3 14 LEU QD1 3.65 55905 14 LEU HB3 14 LEU QD2 3.48 33388 14 LEU HB3 14 LEU HN 3.24 94825 14 LEU QD2 6 CYS HB2 3.80 95633 14 LEU HG 14 LEU QD1 3.55 134177 14 LEU HG 14 LEU QD2 3.04 127686 14 LEU HN 13 VAL HB 4.40 37993 14 LEU HN 13 VAL QG1 3.47 143830 14 LEU HN 14 LEU QD2 5.26 24941 14 LEU HN 15 ALA HN 4.40 28238 15 ALA HB 7 PHE QB 3.91 62187 15 ALA HB 13 VAL QG1 3.58 82851 15 ALA HB 15 ALA HA 3.21 303093 15 ALA HB 17 THR HN 4.68 50894 15 ALA HN 7 PHE HN 3.92 103034 15 ALA HN 8 ARG+ HA 4.22 53489 15 ALA HN 9 TYR HN 4.55 56661 15 ALA HN 13 VAL QG1 4.85 19149 15 ALA HN 14 LEU HA 2.62 765310 15 ALA HN 14 LEU HB3 4.71 27227 15 ALA HN 14 LEU QD2 4.08 58985 15 ALA HN 14 LEU HG 4.33 25131 15 ALA HN 15 ALA HA 3.93 88465 15 ALA HN 15 ALA HB 3.42 183233 16 CYS HA 17 THR HN 2.84 310780 16 CYS HN 15 ALA HA 3.02 260467 16 CYS HN 15 ALA HB 4.03 45851 16 CYS HN 16 CYS HA 4.20 69350 16 CYS HN 16 CYS QB 3.24 57803 17 THR HN 17 THR HA 4.10 39096 17 THR HN 17 THR HB 3.90 87829 17 THR HN 17 THR QG2 4.54 30944 ; loop_ _Homonucl_NOE_experiment.Experiment_ID _Homonucl_NOE_experiment.Experiment_name _Homonucl_NOE_experiment.Sample_ID _Homonucl_NOE_experiment.Sample_label _Homonucl_NOE_experiment.Sample_state _Homonucl_NOE_experiment.Entry_ID _Homonucl_NOE_experiment.Homonucl_NOE_list_ID 2 '2D 1H-1H NOESY' . . . 20001 1 stop_ save_ ############################## # Structure determinations # ############################## ########################## # Conformer statistics # ########################## save_conformer_statistics _Conformer_stat_list.Sf_category conformer_statistics _Conformer_stat_list.Sf_framecode conformer_statistics _Conformer_stat_list.Entry_ID 20001 _Conformer_stat_list.ID 1 _Conformer_stat_list.Text_data_format . _Conformer_stat_list.Text_data . _Conformer_stat_list.Original_conformer_stats_file_ID . _Conformer_stat_list.Conf_family_coord_set_ID 1 _Conformer_stat_list.Conf_family_coord_set_label $ensemble_coordinates _Conformer_stat_list.Representative_conformer_ID . _Conformer_stat_list.Representative_conformer_label . _Conformer_stat_list.Conformer_calculated_total_num 200 _Conformer_stat_list.Conformer_submitted_total_num 20 _Conformer_stat_list.Conformer_selection_criteria 'structures with the lowest energy' _Conformer_stat_list.Representative_conformer 1 _Conformer_stat_list.Rep_conformer_selection_criteria 'lowest energy' _Conformer_stat_list.Statistical_struct_param_details . _Conformer_stat_list.Details . save_ ##################################### # Conformer family coordinate set # ##################################### save_ensemble_coordinates _Conformer_family_coord_set.Sf_category conformer_family_coord_set _Conformer_family_coord_set.Sf_framecode ensemble_coordinates _Conformer_family_coord_set.Entry_ID 20001 _Conformer_family_coord_set.ID 1 _Conformer_family_coord_set.File_name . _Conformer_family_coord_set.Constraints_PDB_file_ID . _Conformer_family_coord_set.PDB_accession_code . _Conformer_family_coord_set.Sample_condition_list_ID 1 _Conformer_family_coord_set.Sample_condition_list_label $sample_conditions_1 _Conformer_family_coord_set.Atom_site_uncertainty_desc . _Conformer_family_coord_set.Atom_site_ordered_flag_desc . _Conformer_family_coord_set.Details . loop_ _Conformer_family_refinement.Refine_method _Conformer_family_refinement.Refine_details _Conformer_family_refinement.Software_ID _Conformer_family_refinement.Software_label _Conformer_family_refinement.Entry_ID _Conformer_family_refinement.Conformer_family_coord_set_ID 'simulated annealing' . . . 20001 1 stop_ loop_ _Conformer_family_coord_set_expt.Experiment_ID _Conformer_family_coord_set_expt.Experiment_name _Conformer_family_coord_set_expt.Sample_ID _Conformer_family_coord_set_expt.Sample_label _Conformer_family_coord_set_expt.Sample_state _Conformer_family_coord_set_expt.Entry_ID _Conformer_family_coord_set_expt.Conformer_family_coord_set_ID . . 1 $sample_1 . 20001 1 stop_ save_