data_17986 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17986 _Entry.Title ; Solution structure of cyclic gomesin peptide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-10-08 _Entry.Accession_date 2011-10-08 _Entry.Last_release_date 2013-04-02 _Entry.Original_release_date 2013-04-02 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'Engineering of the gomesin peptide through cyclization improves stability and its structure determination' _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 'LAI YUE' CHAN . . . 17986 2 MINQUAN ZHANG . V. . 17986 3 YEN-HUA HUANG . . . 17986 4 NORMAN WATERS . . . 17986 5 PARAMJIT BANSAL . S. . 17986 6 DAVID CRAIK . J. . 17986 7 NORELLE DALY . L. . 17986 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17986 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 105 17986 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 . . 2013-04-02 2011-10-08 original author . 17986 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1KFP 'Solution structure of the antimicrobial 18-residue gomesin' 17986 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17986 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23426877 _Citation.Full_citation . _Citation.Title 'Cyclization of the antimicrobial Peptide gomesin with native chemical ligation: influences on stability and bioactivity' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Chembiochem _Citation.Journal_name_full . _Citation.Journal_volume 14 _Citation.Journal_issue 5 _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 617 _Citation.Page_last 624 _Citation.Year 2013 _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 'LAI YUE' CHAN . . . 17986 1 2 MINQUAN ZHANG . V. . 17986 1 3 YEN-HUA HUANG . . . 17986 1 4 NORMAN WATERS . . . 17986 1 5 PARAMJIT BANSAL . S. . 17986 1 6 DAVID CRAIK . J. . 17986 1 7 NORELLE DALY . L. . 17986 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID anticancer 17986 1 antimalaria 17986 1 'antimicrobial peptide' 17986 1 cyclization 17986 1 'gomesin peptide' 17986 1 'native chemical ligation' 17986 1 NMR 17986 1 stability 17986 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17986 _Assembly.ID 1 _Assembly.Name 'cyclic gomesin' _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 'cyclic gomesin' 1 $cyclic_gomesin A . yes synthetic no no . . . 17986 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 'cyclic gomesin' 1 CYS 2 2 SG . 1 'cyclic gomesin' 1 CYS 15 15 SG 1 'chain A' 2 CYS SG 1 'chain A' 15 CYS SG 17986 1 2 disulfide single . 1 'cyclic gomesin' 1 CYS 6 6 SG . 1 'cyclic gomesin' 1 CYS 11 11 SG 1 'chain A' 6 CYS SG 1 'chain A' 11 CYS SG 17986 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1KFP . . 'solution NMR' . . 'the native gomesin peptide' 17986 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID anticancer 17986 1 antimalaria 17986 1 antimicrobial 17986 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cyclic_gomesin _Entity.Sf_category entity _Entity.Sf_framecode cyclic_gomesin _Entity.Entry_ID 17986 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name cyclic_gomesin _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 GCRRLCYKQRCVTYCRGR _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 18 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2199.7 _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 PDB 1KFP . "Solution Structure Of The Antimicrobial 18-Residue Gomesin" . . . . . 94.44 19 100.00 100.00 3.06e-01 . . . . 17986 1 2 no EMBL CAD67587 . "gomesin precursor [Acanthoscurria gomesiana]" . . . . . 94.44 84 100.00 100.00 2.14e-02 . . . . 17986 1 3 no SP P82358 . "RecName: Full=Gomesin; Flags: Precursor [Acanthoscurria gomesiana]" . . . . . 94.44 84 100.00 100.00 2.14e-02 . . . . 17986 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID anticancer 17986 1 antimalaria 17986 1 antimicrobial 17986 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 . GLY . 17986 1 2 . CYS . 17986 1 3 . ARG . 17986 1 4 . ARG . 17986 1 5 . LEU . 17986 1 6 . CYS . 17986 1 7 . TYR . 17986 1 8 . LYS . 17986 1 9 . GLN . 17986 1 10 . ARG . 17986 1 11 . CYS . 17986 1 12 . VAL . 17986 1 13 . THR . 17986 1 14 . TYR . 17986 1 15 . CYS . 17986 1 16 . ARG . 17986 1 17 . GLY . 17986 1 18 . ARG . 17986 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 17986 1 . CYS 2 2 17986 1 . ARG 3 3 17986 1 . ARG 4 4 17986 1 . LEU 5 5 17986 1 . CYS 6 6 17986 1 . TYR 7 7 17986 1 . LYS 8 8 17986 1 . GLN 9 9 17986 1 . ARG 10 10 17986 1 . CYS 11 11 17986 1 . VAL 12 12 17986 1 . THR 13 13 17986 1 . TYR 14 14 17986 1 . CYS 15 15 17986 1 . ARG 16 16 17986 1 . GLY 17 17 17986 1 . ARG 18 18 17986 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 17986 _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 $cyclic_gomesin . 6896 organism . Aphonopelma Spiders . . Eukaryota Metazoa Aphonopelma . . . . . . . . . . . . . . . . . . . 'cyclic gomesin is a synthetic peptide modified from its native sequence' . . 17986 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 17986 _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 $cyclic_gomesin . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'solid phase peptide synthesis with Boc chemistry' . . 17986 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17986 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1mM cyclic gomesin in 90% H2O/10% D2O' _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 'cyclic gomesin' 'natural abundance' . . 1 $cyclic_gomesin . . 1 . . mM . . . . 17986 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17986 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17986 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 17986 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'Cyclic gomesin is soluble in 90% H20/10% D2O. No aggregation was observed.' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.5 . pH 17986 1 pressure 1 . atm 17986 1 temperature 298 . K 17986 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17986 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17986 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17986 1 processing 17986 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 17986 _Software.ID 2 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 17986 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17986 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 17986 _Software.ID 3 _Software.Name SPARKY _Software.Version 3.114 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 17986 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17986 3 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 17986 _Software.ID 4 _Software.Name CYANA _Software.Version 2.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 17986 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift calculation' 17986 4 'data analysis' 17986 4 refinement 17986 4 stop_ save_ save_MOLPROBITY _Software.Sf_category software _Software.Sf_framecode MOLPROBITY _Software.Entry_ID 17986 _Software.ID 5 _Software.Name MolProbity _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Richardson . . 17986 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17986 5 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 17986 _Software.ID 6 _Software.Name Molmol _Software.Version 2K.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 17986 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17986 6 'structure solution' 17986 6 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 17986 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17986 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 17986 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 17986 _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 . . . . . . . . . . . . . . . . 17986 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17986 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 17986 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17986 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 17986 _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' . . . 17986 1 2 '2D 1H-1H NOESY' . . . 17986 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY H H 1 7.892 0.005 . 1 . . . . 1 GLY H . 17986 1 2 . 1 1 1 1 GLY HA2 H 1 3.754 0.001 . 2 . . . . 1 GLY HA2 . 17986 1 3 . 1 1 1 1 GLY HA3 H 1 4.147 0.001 . 2 . . . . 1 GLY HA3 . 17986 1 4 . 1 1 2 2 CYS H H 1 8.330 0.001 . 1 . . . . 2 CYS H . 17986 1 5 . 1 1 2 2 CYS HA H 1 5.247 0.001 . 1 . . . . 2 CYS HA . 17986 1 6 . 1 1 2 2 CYS HB2 H 1 2.531 0.002 . 2 . . . . 2 CYS HB2 . 17986 1 7 . 1 1 2 2 CYS HB3 H 1 2.903 0.001 . 2 . . . . 2 CYS HB3 . 17986 1 8 . 1 1 3 3 ARG H H 1 8.791 0.001 . 1 . . . . 3 ARG H . 17986 1 9 . 1 1 3 3 ARG HA H 1 4.518 0.002 . 1 . . . . 3 ARG HA . 17986 1 10 . 1 1 3 3 ARG HB2 H 1 1.669 0.001 . 2 . . . . 3 ARG HB2 . 17986 1 11 . 1 1 3 3 ARG HB3 H 1 1.729 0.001 . 2 . . . . 3 ARG HB3 . 17986 1 12 . 1 1 3 3 ARG HG2 H 1 1.485 0.001 . 1 . . . . 3 ARG HG2 . 17986 1 13 . 1 1 3 3 ARG HG3 H 1 1.592 0.001 . 1 . . . . 3 ARG HG3 . 17986 1 14 . 1 1 3 3 ARG HE H 1 6.964 0.001 . 1 . . . . 3 ARG HE . 17986 1 15 . 1 1 4 4 ARG H H 1 8.552 0.001 . 1 . . . . 4 ARG H . 17986 1 16 . 1 1 4 4 ARG HA H 1 4.852 0.001 . 1 . . . . 4 ARG HA . 17986 1 17 . 1 1 4 4 ARG HB2 H 1 1.527 0.003 . 2 . . . . 4 ARG HB2 . 17986 1 18 . 1 1 4 4 ARG HB3 H 1 1.650 0.001 . 2 . . . . 4 ARG HB3 . 17986 1 19 . 1 1 4 4 ARG HG3 H 1 1.355 0.001 . 1 . . . . 4 ARG HG3 . 17986 1 20 . 1 1 4 4 ARG HD3 H 1 2.981 0.005 . 1 . . . . 4 ARG HD3 . 17986 1 21 . 1 1 4 4 ARG HE H 1 7.040 0.001 . 1 . . . . 4 ARG HE . 17986 1 22 . 1 1 5 5 LEU H H 1 8.910 0.001 . 1 . . . . 5 LEU H . 17986 1 23 . 1 1 5 5 LEU HA H 1 4.604 0.001 . 1 . . . . 5 LEU HA . 17986 1 24 . 1 1 5 5 LEU HG H 1 0.917 0.002 . 1 . . . . 5 LEU HG . 17986 1 25 . 1 1 5 5 LEU HD11 H 1 0.718 0.006 . 1 . . . . 5 LEU MD1 . 17986 1 26 . 1 1 5 5 LEU HD12 H 1 0.718 0.006 . 1 . . . . 5 LEU MD1 . 17986 1 27 . 1 1 5 5 LEU HD13 H 1 0.718 0.006 . 1 . . . . 5 LEU MD1 . 17986 1 28 . 1 1 5 5 LEU HD21 H 1 0.790 0.004 . 1 . . . . 5 LEU MD2 . 17986 1 29 . 1 1 5 5 LEU HD22 H 1 0.790 0.004 . 1 . . . . 5 LEU MD2 . 17986 1 30 . 1 1 5 5 LEU HD23 H 1 0.790 0.004 . 1 . . . . 5 LEU MD2 . 17986 1 31 . 1 1 6 6 CYS H H 1 8.735 0.001 . 1 . . . . 6 CYS H . 17986 1 32 . 1 1 6 6 CYS HA H 1 5.336 0.066 . 1 . . . . 6 CYS HA . 17986 1 33 . 1 1 6 6 CYS HB2 H 1 2.663 0.001 . 2 . . . . 6 CYS HB2 . 17986 1 34 . 1 1 6 6 CYS HB3 H 1 2.905 0.002 . 2 . . . . 6 CYS HB3 . 17986 1 35 . 1 1 7 7 TYR H H 1 8.622 0.001 . 1 . . . . 7 TYR H . 17986 1 36 . 1 1 7 7 TYR HA H 1 4.519 0.001 . 1 . . . . 7 TYR HA . 17986 1 37 . 1 1 7 7 TYR HB3 H 1 2.876 0.001 . 1 . . . . 7 TYR HB3 . 17986 1 38 . 1 1 7 7 TYR HD1 H 1 7.069 0.005 . 1 . . . . 7 TYR QD . 17986 1 39 . 1 1 7 7 TYR HD2 H 1 7.069 0.005 . 1 . . . . 7 TYR QD . 17986 1 40 . 1 1 8 8 LYS H H 1 8.911 0.001 . 1 . . . . 8 LYS H . 17986 1 41 . 1 1 8 8 LYS HA H 1 3.555 0.006 . 1 . . . . 8 LYS HA . 17986 1 42 . 1 1 8 8 LYS HB2 H 1 1.506 0.001 . 2 . . . . 8 LYS HB2 . 17986 1 43 . 1 1 8 8 LYS HB3 H 1 1.645 0.008 . 2 . . . . 8 LYS HB3 . 17986 1 44 . 1 1 8 8 LYS HD3 H 1 1.451 0.001 . 2 . . . . 8 LYS HD3 . 17986 1 45 . 1 1 9 9 GLN H H 1 8.332 0.001 . 1 . . . . 9 GLN H . 17986 1 46 . 1 1 9 9 GLN HA H 1 3.931 0.005 . 1 . . . . 9 GLN HA . 17986 1 47 . 1 1 9 9 GLN HB2 H 1 2.107 0.005 . 2 . . . . 9 GLN HB2 . 17986 1 48 . 1 1 9 9 GLN HB3 H 1 2.195 0.001 . 2 . . . . 9 GLN HB3 . 17986 1 49 . 1 1 10 10 ARG H H 1 7.797 0.001 . 1 . . . . 10 ARG H . 17986 1 50 . 1 1 10 10 ARG HA H 1 4.521 0.002 . 1 . . . . 10 ARG HA . 17986 1 51 . 1 1 10 10 ARG HB2 H 1 1.766 0.001 . 1 . . . . 10 ARG HB2 . 17986 1 52 . 1 1 10 10 ARG HB3 H 1 1.896 0.001 . 1 . . . . 10 ARG HB3 . 17986 1 53 . 1 1 10 10 ARG HG2 H 1 1.442 0.001 . 1 . . . . 10 ARG HG2 . 17986 1 54 . 1 1 10 10 ARG HG3 H 1 1.535 0.001 . 1 . . . . 10 ARG HG3 . 17986 1 55 . 1 1 10 10 ARG HD3 H 1 3.124 0.001 . 1 . . . . 10 ARG HD3 . 17986 1 56 . 1 1 10 10 ARG HE H 1 7.117 0.001 . 1 . . . . 10 ARG HE . 17986 1 57 . 1 1 11 11 CYS H H 1 8.718 0.001 . 1 . . . . 11 CYS H . 17986 1 58 . 1 1 11 11 CYS HA H 1 5.444 0.065 . 1 . . . . 11 CYS HA . 17986 1 59 . 1 1 11 11 CYS HB2 H 1 2.454 0.001 . 2 . . . . 11 CYS HB2 . 17986 1 60 . 1 1 11 11 CYS HB3 H 1 2.917 0.002 . 2 . . . . 11 CYS HB3 . 17986 1 61 . 1 1 12 12 VAL H H 1 8.830 0.001 . 1 . . . . 12 VAL H . 17986 1 62 . 1 1 12 12 VAL HA H 1 4.310 0.005 . 1 . . . . 12 VAL HA . 17986 1 63 . 1 1 12 12 VAL HB H 1 1.959 0.005 . 1 . . . . 12 VAL HB . 17986 1 64 . 1 1 12 12 VAL HG11 H 1 0.688 0.003 . 1 . . . . 12 VAL MG1 . 17986 1 65 . 1 1 12 12 VAL HG12 H 1 0.688 0.003 . 1 . . . . 12 VAL MG1 . 17986 1 66 . 1 1 12 12 VAL HG13 H 1 0.688 0.003 . 1 . . . . 12 VAL MG1 . 17986 1 67 . 1 1 12 12 VAL HG21 H 1 0.799 0.002 . 1 . . . . 12 VAL MG2 . 17986 1 68 . 1 1 12 12 VAL HG22 H 1 0.799 0.002 . 1 . . . . 12 VAL MG2 . 17986 1 69 . 1 1 12 12 VAL HG23 H 1 0.799 0.002 . 1 . . . . 12 VAL MG2 . 17986 1 70 . 1 1 13 13 THR H H 1 8.403 0.001 . 1 . . . . 13 THR H . 17986 1 71 . 1 1 13 13 THR HA H 1 4.698 0.001 . 1 . . . . 13 THR HA . 17986 1 72 . 1 1 13 13 THR HB H 1 3.865 0.005 . 1 . . . . 13 THR HB . 17986 1 73 . 1 1 13 13 THR HG21 H 1 1.013 0.002 . 1 . . . . 13 THR MG . 17986 1 74 . 1 1 13 13 THR HG22 H 1 1.013 0.002 . 1 . . . . 13 THR MG . 17986 1 75 . 1 1 13 13 THR HG23 H 1 1.013 0.002 . 1 . . . . 13 THR MG . 17986 1 76 . 1 1 14 14 TYR H H 1 8.965 0.001 . 1 . . . . 14 TYR H . 17986 1 77 . 1 1 14 14 TYR HA H 1 4.720 0.007 . 1 . . . . 14 TYR HA . 17986 1 78 . 1 1 14 14 TYR HB2 H 1 2.764 0.009 . 2 . . . . 14 TYR HB2 . 17986 1 79 . 1 1 14 14 TYR HB3 H 1 2.866 0.009 . 2 . . . . 14 TYR HB3 . 17986 1 80 . 1 1 14 14 TYR HD1 H 1 6.718 0.001 . 1 . . . . 14 TYR QD . 17986 1 81 . 1 1 14 14 TYR HD2 H 1 6.718 0.001 . 1 . . . . 14 TYR QD . 17986 1 82 . 1 1 14 14 TYR HE1 H 1 6.973 0.001 . 1 . . . . 14 TYR QE . 17986 1 83 . 1 1 14 14 TYR HE2 H 1 6.973 0.001 . 1 . . . . 14 TYR QE . 17986 1 84 . 1 1 15 15 CYS H H 1 8.790 0.001 . 1 . . . . 15 CYS H . 17986 1 85 . 1 1 15 15 CYS HA H 1 5.072 0.001 . 1 . . . . 15 CYS HA . 17986 1 86 . 1 1 15 15 CYS HB2 H 1 2.843 0.009 . 2 . . . . 15 CYS HB2 . 17986 1 87 . 1 1 15 15 CYS HB3 H 1 3.112 0.002 . 2 . . . . 15 CYS HB3 . 17986 1 88 . 1 1 16 16 ARG H H 1 8.167 0.001 . 1 . . . . 16 ARG H . 17986 1 89 . 1 1 16 16 ARG HA H 1 4.318 0.007 . 1 . . . . 16 ARG HA . 17986 1 90 . 1 1 16 16 ARG HB2 H 1 1.599 0.002 . 2 . . . . 16 ARG HB2 . 17986 1 91 . 1 1 16 16 ARG HB3 H 1 1.698 0.001 . 2 . . . . 16 ARG HB3 . 17986 1 92 . 1 1 16 16 ARG HG2 H 1 1.414 0.003 . 1 . . . . 16 ARG HG2 . 17986 1 93 . 1 1 16 16 ARG HG3 H 1 1.471 0.012 . 1 . . . . 16 ARG HG3 . 17986 1 94 . 1 1 16 16 ARG HD2 H 1 3.114 0.001 . 1 . . . . 16 ARG HD2 . 17986 1 95 . 1 1 16 16 ARG HH11 H 1 6.673 0.001 . 1 . . . . 16 ARG HH11 . 17986 1 96 . 1 1 16 16 ARG HH12 H 1 6.972 0.001 . 1 . . . . 16 ARG HH12 . 17986 1 97 . 1 1 17 17 GLY H H 1 8.746 0.001 . 1 . . . . 17 GLY H . 17986 1 98 . 1 1 17 17 GLY HA2 H 1 3.596 0.001 . 2 . . . . 17 GLY HA2 . 17986 1 99 . 1 1 17 17 GLY HA3 H 1 3.937 0.001 . 2 . . . . 17 GLY HA3 . 17986 1 100 . 1 1 18 18 ARG H H 1 8.667 0.001 . 1 . . . . 18 ARG H . 17986 1 101 . 1 1 18 18 ARG HA H 1 4.182 0.006 . 1 . . . . 18 ARG HA . 17986 1 102 . 1 1 18 18 ARG HB2 H 1 1.643 0.001 . 2 . . . . 18 ARG HB2 . 17986 1 103 . 1 1 18 18 ARG HB3 H 1 1.879 0.003 . 2 . . . . 18 ARG HB3 . 17986 1 104 . 1 1 18 18 ARG HG3 H 1 1.552 0.001 . 1 . . . . 18 ARG HG3 . 17986 1 105 . 1 1 18 18 ARG HD3 H 1 3.101 0.001 . 1 . . . . 18 ARG HD3 . 17986 1 stop_ save_