data_20125 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 20125 _Entry.Title ; DPC micelle bound VK22 ; _Entry.Type 'small molecule structure' _Entry.Version_type original _Entry.Submission_date 2010-07-05 _Entry.Accession_date 2010-07-05 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.111 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'Deletion analogue of chicken antimicrobial peptide Fowlicidin1 VK22 in DPC micelle bound form. Oligomeric structure of the antimicrobial peptide.' _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 Surajit Bhattacharjya . . . 20125 2 Rathi Saravanan . . . 20125 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'antimicrobial peptide' . 20125 'DPC micelle bound' . 20125 Fowlicidin1 . 20125 'oligomer of antimicrobial peptide' . 20125 VK22 . 20125 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 20125 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 116 20125 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 . . 2011-02-03 2010-07-05 update BMRB 'update entry citation' 20125 1 . . 2010-11-05 2010-07-05 original author 'original release' 20125 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 20100 'VK22 in LPS micelle' 20125 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 20125 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20933496 _Citation.Full_citation . _Citation.Title 'Oligomeric structure of a cathelicidin antimicrobial peptide in dodecylphosphocholine micelle determined by NMR spectroscopy.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta' _Citation.Journal_name_full 'Biochimica et biophysica acta' _Citation.Journal_volume 1808 _Citation.Journal_issue 1 _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 369 _Citation.Page_last 381 _Citation.Year 2011 _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 Rathi Saravanan . . . 20125 1 2 Surajit Bhattacharjya . . . 20125 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 20125 _Assembly.ID 1 _Assembly.Name 'VK22 in DPC micelles' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _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 Tetramer _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 'DPCmicelle bound VK22 chain A' 1 $VK22 A . yes native no no . . . 20125 1 2 'DPCmicelle bound VK22 chain B' 1 $VK22 B . yes native no no . . . 20125 1 3 'DPCmicelle bound VK22 chain C' 1 $VK22 C . yes native no no . . . 20125 1 4 'DPCmicelle bound VK22 chain D' 1 $VK22 D . yes native no no . . . 20125 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_VK22 _Entity.Sf_category entity _Entity.Sf_framecode VK22 _Entity.Entry_ID 20125 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name VK22 _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 ; VWPLVIRTVIAGYNLYRAIK KK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; Residues1-22 Chain A Residues33-54 Chain B Residues65-86 Chain C Residues97-118 Chain D ; _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 22 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment Fowlicidin-1 _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 15667 . LK19 . . . . . 86.36 19 100.00 100.00 2.88e-02 . . . . 20125 1 2 no BMRB 15979 . Fowlicidin-1 . . . . . 86.36 19 100.00 100.00 2.88e-02 . . . . 20125 1 3 no BMRB 21013 . RI23 . . . . . 86.36 23 100.00 100.00 4.30e-03 . . . . 20125 1 4 no PDB 2AMN . "Solution Structure Of Fowlicidin-1, A Novel Cathelicidin Antimicrobial Peptide From Chicken" . . . . . 100.00 26 100.00 100.00 4.76e-05 . . . . 20125 1 5 no DBJ BAF75952 . "cathelicidin-1 [Gallus gallus]" . . . . . 100.00 148 100.00 100.00 2.43e-06 . . . . 20125 1 6 no GB AAS99323 . "cathelicidin [Gallus gallus]" . . . . . 100.00 148 100.00 100.00 2.43e-06 . . . . 20125 1 7 no GB AAZ42399 . "fowlicidin-1 [Gallus gallus]" . . . . . 100.00 148 100.00 100.00 2.43e-06 . . . . 20125 1 8 no GB AAZ65841 . "fowlicidin-1 [Gallus gallus]" . . . . . 100.00 148 100.00 100.00 2.16e-06 . . . . 20125 1 9 no GB ACR22842 . "fowlicidin-1 [Gallus gallus]" . . . . . 100.00 148 100.00 100.00 2.43e-06 . . . . 20125 1 10 no GB ADZ99028 . "fowlicidin-1 [Gallus gallus]" . . . . . 100.00 148 100.00 100.00 2.43e-06 . . . . 20125 1 11 no REF NP_001001605 . "cathelicidin-1 precursor [Gallus gallus]" . . . . . 100.00 148 100.00 100.00 2.43e-06 . . . . 20125 1 12 no SP Q6QLQ5 . "RecName: Full=Cathelicidin-1; Short=CATH-1; AltName: Full=Fowlicidin-1; Flags: Precursor" . . . . . 100.00 148 100.00 100.00 2.43e-06 . . . . 20125 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'antimicrobial peptide' 20125 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 . VAL . 20125 1 2 . TRP . 20125 1 3 . PRO . 20125 1 4 . LEU . 20125 1 5 . VAL . 20125 1 6 . ILE . 20125 1 7 . ARG . 20125 1 8 . THR . 20125 1 9 . VAL . 20125 1 10 . ILE . 20125 1 11 . ALA . 20125 1 12 . GLY . 20125 1 13 . TYR . 20125 1 14 . ASN . 20125 1 15 . LEU . 20125 1 16 . TYR . 20125 1 17 . ARG . 20125 1 18 . ALA . 20125 1 19 . ILE . 20125 1 20 . LYS . 20125 1 21 . LYS . 20125 1 22 . LYS . 20125 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 . VAL 1 1 20125 1 . TRP 2 2 20125 1 . PRO 3 3 20125 1 . LEU 4 4 20125 1 . VAL 5 5 20125 1 . ILE 6 6 20125 1 . ARG 7 7 20125 1 . THR 8 8 20125 1 . VAL 9 9 20125 1 . ILE 10 10 20125 1 . ALA 11 11 20125 1 . GLY 12 12 20125 1 . TYR 13 13 20125 1 . ASN 14 14 20125 1 . LEU 15 15 20125 1 . TYR 16 16 20125 1 . ARG 17 17 20125 1 . ALA 18 18 20125 1 . ILE 19 19 20125 1 . LYS 20 20 20125 1 . LYS 21 21 20125 1 . LYS 22 22 20125 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 20125 _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 $VK22 . . organism . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20125 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 20125 _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 $VK22 . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20125 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 20125 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 VK22 'natural abundance' . . 1 $VK22 . . 0.5 . . mM . . . . 20125 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 20125 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 20125 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 20125 _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 pH 4.8 . pH 20125 1 temperature 315 . K 20125 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 20125 _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 . . 20125 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 20125 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 20125 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _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 20125 _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 DRX . 600 . . . 20125 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 20125 _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 . . . . . . . . . . . . . . . . 20125 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20125 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 20125 _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 1.0 . . . . . . . . . 20125 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 20125 _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' . . . 20125 1 2 '2D 1H-1H NOESY' . . . 20125 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 2 2 TRP HE1 H 1 10.712 0.000 . 3 . . . . 2 TRP HE1 . 20125 1 2 . 1 1 2 2 TRP HZ2 H 1 7.471 0.021 . 3 . . . . 2 TRP HZ2 . 20125 1 3 . 1 1 2 2 TRP HZ3 H 1 7.086 0.000 . 3 . . . . 2 TRP HZ3 . 20125 1 4 . 1 1 3 3 PRO HB2 H 1 2.378 0.001 . 1 . . . . 3 PRO HB2 . 20125 1 5 . 1 1 4 4 LEU H H 1 8.106 0.026 . 1 . . . . 4 LEU H . 20125 1 6 . 1 1 4 4 LEU HA H 1 3.652 0.000 . 1 . . . . 4 LEU HA . 20125 1 7 . 1 1 4 4 LEU HB2 H 1 1.587 0.007 . 1 . . . . 4 LEU HB . 20125 1 8 . 1 1 4 4 LEU HB3 H 1 1.587 0.007 . 1 . . . . 4 LEU HB . 20125 1 9 . 1 1 4 4 LEU HG H 1 1.504 0.000 . 1 . . . . 4 LEU HG . 20125 1 10 . 1 1 5 5 VAL H H 1 8.171 0.010 . 1 . . . . 5 VAL H . 20125 1 11 . 1 1 5 5 VAL HA H 1 3.665 0.015 . 1 . . . . 5 VAL HA . 20125 1 12 . 1 1 5 5 VAL HB H 1 2.192 0.021 . 1 . . . . 5 VAL HB . 20125 1 13 . 1 1 5 5 VAL HG11 H 1 0.905 0.000 . 1 . . . . 5 VAL HG13 . 20125 1 14 . 1 1 5 5 VAL HG12 H 1 1.044 0.002 . 1 . . . . 5 VAL HG12 . 20125 1 15 . 1 1 5 5 VAL HG13 H 1 0.905 0.000 . 1 . . . . 5 VAL HG13 . 20125 1 16 . 1 1 6 6 ILE H H 1 7.597 0.005 . 1 . . . . 6 ILE H . 20125 1 17 . 1 1 6 6 ILE HA H 1 4.110 0.005 . 1 . . . . 6 ILE HA . 20125 1 18 . 1 1 6 6 ILE HB H 1 1.994 0.007 . 1 . . . . 6 ILE HB . 20125 1 19 . 1 1 6 6 ILE HD11 H 1 0.892 0.000 . 2 . . . . 6 ILE HD . 20125 1 20 . 1 1 6 6 ILE HD12 H 1 0.892 0.000 . 2 . . . . 6 ILE HD . 20125 1 21 . 1 1 6 6 ILE HD13 H 1 0.892 0.000 . 2 . . . . 6 ILE HD . 20125 1 22 . 1 1 6 6 ILE HG21 H 1 1.600 0.001 . 2 . . . . 6 ILE HG21 . 20125 1 23 . 1 1 6 6 ILE HG22 H 1 1.197 0.000 . 2 . . . . 6 ILE HG23 . 20125 1 24 . 1 1 6 6 ILE HG23 H 1 1.197 0.000 . 2 . . . . 6 ILE HG23 . 20125 1 25 . 1 1 7 7 ARG H H 1 8.088 0.002 . 1 . . . . 7 ARG H . 20125 1 26 . 1 1 7 7 ARG HA H 1 3.986 0.019 . 1 . . . . 7 ARG HA . 20125 1 27 . 1 1 7 7 ARG HB2 H 1 1.965 0.008 . 2 . . . . 7 ARG HB2 . 20125 1 28 . 1 1 7 7 ARG HB3 H 1 1.828 0.002 . 2 . . . . 7 ARG HB3 . 20125 1 29 . 1 1 7 7 ARG HD2 H 1 3.223 0.000 . 1 . . . . 7 ARG HD . 20125 1 30 . 1 1 7 7 ARG HD3 H 1 3.223 0.000 . 1 . . . . 7 ARG HD . 20125 1 31 . 1 1 7 7 ARG HG2 H 1 1.718 0.000 . 1 . . . . 7 ARG HG . 20125 1 32 . 1 1 7 7 ARG HG3 H 1 1.718 0.000 . 1 . . . . 7 ARG HG . 20125 1 33 . 1 1 8 8 THR H H 1 7.990 0.013 . 1 . . . . 8 THR H . 20125 1 34 . 1 1 8 8 THR HA H 1 4.296 0.009 . 1 . . . . 8 THR HA . 20125 1 35 . 1 1 8 8 THR HB H 1 3.854 0.008 . 1 . . . . 8 THR HB . 20125 1 36 . 1 1 8 8 THR HG21 H 1 1.163 0.002 . 2 . . . . 8 THR HG2 . 20125 1 37 . 1 1 8 8 THR HG22 H 1 1.163 0.002 . 2 . . . . 8 THR HG2 . 20125 1 38 . 1 1 8 8 THR HG23 H 1 1.163 0.002 . 2 . . . . 8 THR HG2 . 20125 1 39 . 1 1 9 9 VAL H H 1 8.089 0.001 . 1 . . . . 9 VAL H . 20125 1 40 . 1 1 9 9 VAL HA H 1 3.639 0.003 . 1 . . . . 9 VAL HA . 20125 1 41 . 1 1 9 9 VAL HB H 1 2.216 0.003 . 1 . . . . 9 VAL HB . 20125 1 42 . 1 1 9 9 VAL HG11 H 1 0.910 0.004 . 2 . . . . 9 VAL HG13 . 20125 1 43 . 1 1 9 9 VAL HG12 H 1 1.050 0.004 . 2 . . . . 9 VAL HG12 . 20125 1 44 . 1 1 9 9 VAL HG13 H 1 0.910 0.004 . 2 . . . . 9 VAL HG13 . 20125 1 45 . 1 1 10 10 ILE H H 1 8.178 0.001 . 1 . . . . 10 ILE H . 20125 1 46 . 1 1 10 10 ILE HB H 1 1.897 0.006 . 1 . . . . 10 ILE HB . 20125 1 47 . 1 1 10 10 ILE HD11 H 1 0.812 0.000 . 2 . . . . 10 ILE HD1 . 20125 1 48 . 1 1 10 10 ILE HD12 H 1 0.812 0.000 . 2 . . . . 10 ILE HD1 . 20125 1 49 . 1 1 10 10 ILE HD13 H 1 0.812 0.000 . 2 . . . . 10 ILE HD1 . 20125 1 50 . 1 1 10 10 ILE HG12 H 1 0.985 0.004 . 2 . . . . 10 ILE HG12 . 20125 1 51 . 1 1 10 10 ILE HG21 H 1 1.817 0.003 . 2 . . . . 10 ILE HG21 . 20125 1 52 . 1 1 10 10 ILE HG22 H 1 1.817 0.003 . 2 . . . . 10 ILE HG21 . 20125 1 53 . 1 1 10 10 ILE HG23 H 1 1.817 0.003 . 2 . . . . 10 ILE HG21 . 20125 1 54 . 1 1 11 11 ALA H H 1 8.037 0.003 . 1 . . . . 11 ALA H . 20125 1 55 . 1 1 11 11 ALA HA H 1 4.301 0.006 . 1 . . . . 11 ALA HA . 20125 1 56 . 1 1 11 11 ALA HB1 H 1 1.602 0.001 . 1 . . . . 11 ALA HB . 20125 1 57 . 1 1 11 11 ALA HB2 H 1 1.602 0.001 . 1 . . . . 11 ALA HB . 20125 1 58 . 1 1 11 11 ALA HB3 H 1 1.602 0.001 . 1 . . . . 11 ALA HB . 20125 1 59 . 1 1 12 12 GLY H H 1 8.785 0.002 . 1 . . . . 12 GLY H . 20125 1 60 . 1 1 12 12 GLY HA2 H 1 3.781 0.003 . 1 . . . . 12 GLY HA2 . 20125 1 61 . 1 1 12 12 GLY HA3 H 1 3.649 0.013 . 1 . . . . 12 GLY HA3 . 20125 1 62 . 1 1 13 13 TYR H H 1 8.769 0.029 . 1 . . . . 13 TYR H . 20125 1 63 . 1 1 13 13 TYR HA H 1 4.259 0.007 . 1 . . . . 13 TYR HA . 20125 1 64 . 1 1 13 13 TYR HB2 H 1 3.285 0.005 . 2 . . . . 13 TYR HB2 . 20125 1 65 . 1 1 13 13 TYR HB3 H 1 3.033 0.015 . 2 . . . . 13 TYR HB3 . 20125 1 66 . 1 1 13 13 TYR HD1 H 1 7.014 0.003 . 2 . . . . 13 TYR HD1 . 20125 1 67 . 1 1 14 14 ASN H H 1 8.585 0.001 . 1 . . . . 14 ASN H . 20125 1 68 . 1 1 14 14 ASN HA H 1 4.408 0.215 . 1 . . . . 14 ASN HA . 20125 1 69 . 1 1 14 14 ASN HB2 H 1 3.004 0.001 . 2 . . . . 14 ASN HB2 . 20125 1 70 . 1 1 14 14 ASN HB3 H 1 2.734 0.002 . 2 . . . . 14 ASN HB3 . 20125 1 71 . 1 1 15 15 LEU H H 1 8.245 0.002 . 1 . . . . 15 LEU H . 20125 1 72 . 1 1 15 15 LEU HA H 1 4.181 0.001 . 1 . . . . 15 LEU HA . 20125 1 73 . 1 1 15 15 LEU HB2 H 1 1.907 0.004 . 1 . . . . 15 LEU HB2 . 20125 1 74 . 1 1 15 15 LEU HB3 H 1 1.823 0.000 . 1 . . . . 15 LEU HB3 . 20125 1 75 . 1 1 15 15 LEU HD11 H 1 0.956 0.016 . 2 . . . . 15 LEU HD . 20125 1 76 . 1 1 15 15 LEU HD12 H 1 0.956 0.016 . 2 . . . . 15 LEU HD . 20125 1 77 . 1 1 15 15 LEU HD13 H 1 0.956 0.016 . 2 . . . . 15 LEU HD . 20125 1 78 . 1 1 15 15 LEU HD21 H 1 0.956 0.016 . 2 . . . . 15 LEU HD . 20125 1 79 . 1 1 15 15 LEU HD22 H 1 0.956 0.016 . 2 . . . . 15 LEU HD . 20125 1 80 . 1 1 15 15 LEU HD23 H 1 0.956 0.016 . 2 . . . . 15 LEU HD . 20125 1 81 . 1 1 16 16 TYR H H 1 8.362 0.002 . 1 . . . . 16 TYR H . 20125 1 82 . 1 1 16 16 TYR HA H 1 3.972 0.003 . 1 . . . . 16 TYR HA . 20125 1 83 . 1 1 16 16 TYR HB2 H 1 3.275 0.002 . 2 . . . . 16 TYR HB2 . 20125 1 84 . 1 1 16 16 TYR HB3 H 1 3.014 0.002 . 2 . . . . 16 TYR HB3 . 20125 1 85 . 1 1 16 16 TYR HD1 H 1 6.820 0.002 . 2 . . . . 16 TYR HD1 . 20125 1 86 . 1 1 16 16 TYR HE1 H 1 6.767 0.022 . 1 . . . . 16 TYR HE1 . 20125 1 87 . 1 1 17 17 ARG H H 1 8.183 0.065 . 1 . . . . 17 ARG H . 20125 1 88 . 1 1 17 17 ARG HA H 1 3.590 0.101 . 1 . . . . 17 ARG HA . 20125 1 89 . 1 1 17 17 ARG HB2 H 1 1.806 0.103 . 1 . . . . 17 ARG HB2 . 20125 1 90 . 1 1 17 17 ARG HB3 H 1 1.488 0.009 . 1 . . . . 17 ARG HB3 . 20125 1 91 . 1 1 17 17 ARG HG2 H 1 1.526 0.208 . 2 . . . . 17 ARG HG . 20125 1 92 . 1 1 17 17 ARG HG3 H 1 1.526 0.208 . 2 . . . . 17 ARG HG . 20125 1 93 . 1 1 18 18 ALA H H 1 7.631 0.001 . 1 . . . . 18 ALA H . 20125 1 94 . 1 1 18 18 ALA HA H 1 4.124 0.000 . 1 . . . . 18 ALA HA . 20125 1 95 . 1 1 18 18 ALA HB1 H 1 1.508 0.000 . 1 . . . . 18 ALA HB . 20125 1 96 . 1 1 18 18 ALA HB2 H 1 1.508 0.000 . 1 . . . . 18 ALA HB . 20125 1 97 . 1 1 18 18 ALA HB3 H 1 1.508 0.000 . 1 . . . . 18 ALA HB . 20125 1 98 . 1 1 19 19 ILE H H 1 7.800 0.002 . 1 . . . . 19 ILE H . 20125 1 99 . 1 1 19 19 ILE HA H 1 3.895 0.001 . 1 . . . . 19 ILE HA . 20125 1 100 . 1 1 19 19 ILE HB H 1 1.846 0.001 . 1 . . . . 19 ILE HB . 20125 1 101 . 1 1 19 19 ILE HD11 H 1 0.871 0.002 . 2 . . . . 19 ILE HD1 . 20125 1 102 . 1 1 19 19 ILE HD12 H 1 0.871 0.002 . 2 . . . . 19 ILE HD1 . 20125 1 103 . 1 1 19 19 ILE HD13 H 1 0.871 0.002 . 2 . . . . 19 ILE HD1 . 20125 1 104 . 1 1 19 19 ILE HG21 H 1 1.647 0.000 . 2 . . . . 19 ILE HG21 . 20125 1 105 . 1 1 19 19 ILE HG22 H 1 1.285 0.045 . 2 . . . . 19 ILE HG23 . 20125 1 106 . 1 1 19 19 ILE HG23 H 1 1.285 0.045 . 2 . . . . 19 ILE HG23 . 20125 1 107 . 1 1 20 20 LYS H H 1 7.728 0.002 . 1 . . . . 20 LYS H . 20125 1 108 . 1 1 20 20 LYS HA H 1 4.087 0.001 . 1 . . . . 20 LYS HA . 20125 1 109 . 1 1 20 20 LYS HB2 H 1 1.823 0.000 . 1 . . . . 20 LYS HB2 . 20125 1 110 . 1 1 20 20 LYS HG2 H 1 1.428 0.009 . 2 . . . . 20 LYS HG . 20125 1 111 . 1 1 20 20 LYS HG3 H 1 1.428 0.009 . 2 . . . . 20 LYS HG . 20125 1 112 . 1 1 21 21 LYS H H 1 7.632 0.002 . 1 . . . . 21 LYS H . 20125 1 113 . 1 1 21 21 LYS HA H 1 4.174 0.000 . 1 . . . . 21 LYS HA . 20125 1 114 . 1 1 21 21 LYS HB2 H 1 1.842 0.000 . 1 . . . . 21 LYS HB2 . 20125 1 115 . 1 1 22 22 LYS H H 1 7.742 0.000 . 1 . . . . 22 LYS H . 20125 1 116 . 1 1 22 22 LYS HA H 1 4.133 0.000 . 1 . . . . 22 LYS HA . 20125 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 20125 _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 'closest to the average' _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 20125 _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 'DGSA-distance geometry simulated annealing' . . . 20125 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 . 20125 1 stop_ save_