data_25941 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25941 _Entry.Title ; NMR Structure of retro-KR-12: A reversed sequence of a minimalized domain derived from human cathelicidin LL-37 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-01-05 _Entry.Accession_date 2016-01-05 _Entry.Last_release_date 2016-01-13 _Entry.Original_release_date 2016-01-13 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Sunithi Gunasekera . . . . 25941 2 Ulf Goransson . . . . 25941 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25941 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID antimicrobial . 25941 cathelicidin . 25941 helical . 25941 retro-peptide . 25941 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25941 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 99 25941 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2017-01-12 . original BMRB . 25941 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25926 KR-12 25941 PDB 2K6O 'Human LL-37 Structure' 25941 PDB 2NA3 'KR-12 structure' 25941 PDB 2NAL 'BMRB Entry Tracking System' 25941 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25941 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Backbone-cyclized stable peptide-dimers derived from the human cathelicidin LL-37 mediate potent antimicrobial activity ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _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 Sunithi Gunasekera . . . . 25941 1 2 Taj Muhammad . . . . 25941 1 3 Adam Stromstedt . A. . . 25941 1 4 K. Rosengren . J. . . 25941 1 5 Ulf Goransson . . . . 25941 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25941 _Assembly.ID 1 _Assembly.Name retro-KR-12 _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 entity 1 $entity A . yes native no no . . . 25941 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25941 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; RLFDKIRQVIRK ; _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 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1576.967 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ARG . 25941 1 2 . LEU . 25941 1 3 . PHE . 25941 1 4 . ASP . 25941 1 5 . LYS . 25941 1 6 . ILE . 25941 1 7 . ARG . 25941 1 8 . GLN . 25941 1 9 . VAL . 25941 1 10 . ILE . 25941 1 11 . ARG . 25941 1 12 . LYS . 25941 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 . ARG 1 1 25941 1 . LEU 2 2 25941 1 . PHE 3 3 25941 1 . ASP 4 4 25941 1 . LYS 5 5 25941 1 . ILE 6 6 25941 1 . ARG 7 7 25941 1 . GLN 8 8 25941 1 . VAL 9 9 25941 1 . ILE 10 10 25941 1 . ARG 11 11 25941 1 . LYS 12 12 25941 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 25941 _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 . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . 25941 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 25941 _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' . . . . . . . . . . . . . . . . 25941 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25941 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM peptide dissolved in 600 microleters of H2O/D2O (9:1 v/v) atpH 4.5' _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 entity 'natural abundance' . . 1 $entity . . 1 . . mM . . . . 25941 1 2 H2O 'natural abundance' . . . . . . 90 . . '% v/v' . . . . 25941 1 3 D2O 'natural abundance' . . . . . . 10 . . '% v/v' . . . . 25941 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 25941 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM peptide dissolved in 600 microleters of D2O at pH 4.5' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 entity 'natural abundance' . . 1 $entity . . 1 . . mM . . . . 25941 2 2 D2O 'natural abundance' . . . . . . 100 . . '% v/v' . . . . 25941 2 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 25941 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'H2O/D2O (9:1, v/v) at pH 4.5, 298K' 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 4.5 . pH 25941 1 temperature 298 . K 25941 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 25941 _Sample_condition_list.ID 2 _Sample_condition_list.Details '1 mM peptide dissolved in 600 ul of D2O at pH 4.5' 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 4.5 . pH 25941 2 temperature 298 . K 25941 2 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25941 _Software.ID 1 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'G??ntert P.' . . 25941 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25941 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 25941 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'BRUKER Avance HDIII equipped with a 5 mm TCI cryo probe.' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 25941 _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 . 800 'BRUKER Avance HDIII equipped with a 5 mm TCI cryo probe.' . . 25941 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 25941 _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 . . . . . . . . . . . . . . . . 25941 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25941 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25941 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25941 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25941 1 6 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25941 1 7 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25941 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 25941 _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 4.755 internal direct 1 . . . . . 25941 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 25941 _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' . . . 25941 1 2 '2D 1H-1H NOESY' . . . 25941 1 3 '2D DQF-COSY' . . . 25941 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 ARG HA H 1 4.093 0.001 . . . . . A 1 ARG HA . 25941 1 2 . 1 1 1 1 ARG HB2 H 1 2.142 0.000 . . . . . A 1 ARG HB2 . 25941 1 3 . 1 1 1 1 ARG HB3 H 1 1.954 0.000 . . . . . A 1 ARG HB3 . 25941 1 4 . 1 1 1 1 ARG HG2 H 1 1.733 0.000 . . . . . A 1 ARG HG2 . 25941 1 5 . 1 1 1 1 ARG HG3 H 1 1.733 0.000 . . . . . A 1 ARG HG3 . 25941 1 6 . 1 1 1 1 ARG HD2 H 1 3.247 0.000 . . . . . A 1 ARG HD2 . 25941 1 7 . 1 1 1 1 ARG HD3 H 1 3.247 0.000 . . . . . A 1 ARG HD3 . 25941 1 8 . 1 1 2 2 LEU H H 1 8.634 0.001 . . . . . A 2 LEU H . 25941 1 9 . 1 1 2 2 LEU HA H 1 4.015 0.002 . . . . . A 2 LEU HA . 25941 1 10 . 1 1 2 2 LEU HB2 H 1 1.597 0.000 . . . . . A 2 LEU HB2 . 25941 1 11 . 1 1 2 2 LEU HB3 H 1 1.597 0.000 . . . . . A 2 LEU HB3 . 25941 1 12 . 1 1 2 2 LEU HG H 1 1.417 0.000 . . . . . A 2 LEU HG . 25941 1 13 . 1 1 2 2 LEU HD11 H 1 0.825 0.000 . . . . . A 2 LEU HD11 . 25941 1 14 . 1 1 2 2 LEU HD12 H 1 0.825 0.000 . . . . . A 2 LEU HD12 . 25941 1 15 . 1 1 2 2 LEU HD13 H 1 0.825 0.000 . . . . . A 2 LEU HD13 . 25941 1 16 . 1 1 2 2 LEU HD21 H 1 0.760 0.000 . . . . . A 2 LEU HD21 . 25941 1 17 . 1 1 2 2 LEU HD22 H 1 0.760 0.000 . . . . . A 2 LEU HD22 . 25941 1 18 . 1 1 2 2 LEU HD23 H 1 0.760 0.000 . . . . . A 2 LEU HD23 . 25941 1 19 . 1 1 3 3 PHE H H 1 8.273 0.001 . . . . . A 3 PHE H . 25941 1 20 . 1 1 3 3 PHE HA H 1 4.289 0.003 . . . . . A 3 PHE HA . 25941 1 21 . 1 1 3 3 PHE HB2 H 1 3.233 0.000 . . . . . A 3 PHE HB2 . 25941 1 22 . 1 1 3 3 PHE HB3 H 1 3.069 0.000 . . . . . A 3 PHE HB3 . 25941 1 23 . 1 1 3 3 PHE HD1 H 1 7.155 0.003 . . . . . A 3 PHE HD1 . 25941 1 24 . 1 1 3 3 PHE HD2 H 1 7.155 0.003 . . . . . A 3 PHE HD2 . 25941 1 25 . 1 1 4 4 ASP H H 1 7.771 0.003 . . . . . A 4 ASP H . 25941 1 26 . 1 1 4 4 ASP HA H 1 4.313 0.001 . . . . . A 4 ASP HA . 25941 1 27 . 1 1 4 4 ASP HB2 H 1 2.901 0.000 . . . . . A 4 ASP HB2 . 25941 1 28 . 1 1 4 4 ASP HB3 H 1 2.796 0.000 . . . . . A 4 ASP HB3 . 25941 1 29 . 1 1 5 5 LYS H H 1 7.831 0.003 . . . . . A 5 LYS H . 25941 1 30 . 1 1 5 5 LYS HA H 1 4.103 0.003 . . . . . A 5 LYS HA . 25941 1 31 . 1 1 5 5 LYS HB2 H 1 1.805 0.000 . . . . . A 5 LYS HB2 . 25941 1 32 . 1 1 5 5 LYS HB3 H 1 1.805 0.000 . . . . . A 5 LYS HB3 . 25941 1 33 . 1 1 5 5 LYS HG2 H 1 1.619 0.000 . . . . . A 5 LYS HG2 . 25941 1 34 . 1 1 5 5 LYS HG3 H 1 1.619 0.000 . . . . . A 5 LYS HG3 . 25941 1 35 . 1 1 5 5 LYS HD2 H 1 1.385 0.000 . . . . . A 5 LYS HD2 . 25941 1 36 . 1 1 5 5 LYS HD3 H 1 1.385 0.000 . . . . . A 5 LYS HD3 . 25941 1 37 . 1 1 5 5 LYS HE2 H 1 2.913 0.000 . . . . . A 5 LYS HE2 . 25941 1 38 . 1 1 5 5 LYS HE3 H 1 2.913 0.000 . . . . . A 5 LYS HE3 . 25941 1 39 . 1 1 6 6 ILE H H 1 7.687 0.000 . . . . . A 6 ILE H . 25941 1 40 . 1 1 6 6 ILE HA H 1 3.676 0.001 . . . . . A 6 ILE HA . 25941 1 41 . 1 1 6 6 ILE HB H 1 1.838 0.000 . . . . . A 6 ILE HB . 25941 1 42 . 1 1 6 6 ILE HG12 H 1 1.627 0.000 . . . . . A 6 ILE HG12 . 25941 1 43 . 1 1 6 6 ILE HG13 H 1 1.076 0.000 . . . . . A 6 ILE HG13 . 25941 1 44 . 1 1 6 6 ILE HD11 H 1 0.820 0.000 . . . . . A 6 ILE HD11 . 25941 1 45 . 1 1 6 6 ILE HD12 H 1 0.820 0.000 . . . . . A 6 ILE HD12 . 25941 1 46 . 1 1 6 6 ILE HD13 H 1 0.820 0.000 . . . . . A 6 ILE HD13 . 25941 1 47 . 1 1 7 7 ARG H H 1 7.912 0.001 . . . . . A 7 ARG H . 25941 1 48 . 1 1 7 7 ARG HA H 1 3.809 0.002 . . . . . A 7 ARG HA . 25941 1 49 . 1 1 7 7 ARG HB2 H 1 1.798 0.000 . . . . . A 7 ARG HB2 . 25941 1 50 . 1 1 7 7 ARG HB3 H 1 1.735 0.000 . . . . . A 7 ARG HB3 . 25941 1 51 . 1 1 7 7 ARG HG2 H 1 1.659 0.000 . . . . . A 7 ARG HG2 . 25941 1 52 . 1 1 7 7 ARG HG3 H 1 1.533 0.000 . . . . . A 7 ARG HG3 . 25941 1 53 . 1 1 7 7 ARG HD2 H 1 3.103 0.001 . . . . . A 7 ARG HD2 . 25941 1 54 . 1 1 7 7 ARG HD3 H 1 3.103 0.001 . . . . . A 7 ARG HD3 . 25941 1 55 . 1 1 7 7 ARG HE H 1 7.092 0.001 . . . . . A 7 ARG HE . 25941 1 56 . 1 1 8 8 GLN H H 1 7.489 0.001 . . . . . A 8 GLN H . 25941 1 57 . 1 1 8 8 GLN HA H 1 4.085 0.003 . . . . . A 8 GLN HA . 25941 1 58 . 1 1 8 8 GLN HB2 H 1 2.427 0.000 . . . . . A 8 GLN HB2 . 25941 1 59 . 1 1 8 8 GLN HB3 H 1 2.398 0.000 . . . . . A 8 GLN HB3 . 25941 1 60 . 1 1 8 8 GLN HG3 H 1 2.133 0.000 . . . . . A 8 GLN HG3 . 25941 1 61 . 1 1 9 9 VAL H H 1 7.530 0.000 . . . . . A 9 VAL H . 25941 1 62 . 1 1 9 9 VAL HA H 1 4.034 0.000 . . . . . A 9 VAL HA . 25941 1 63 . 1 1 9 9 VAL HB H 1 2.203 0.000 . . . . . A 9 VAL HB . 25941 1 64 . 1 1 9 9 VAL HG11 H 1 0.997 0.000 . . . . . A 9 VAL HG11 . 25941 1 65 . 1 1 9 9 VAL HG12 H 1 0.997 0.000 . . . . . A 9 VAL HG12 . 25941 1 66 . 1 1 9 9 VAL HG13 H 1 0.997 0.000 . . . . . A 9 VAL HG13 . 25941 1 67 . 1 1 9 9 VAL HG21 H 1 0.920 0.000 . . . . . A 9 VAL HG21 . 25941 1 68 . 1 1 9 9 VAL HG22 H 1 0.920 0.000 . . . . . A 9 VAL HG22 . 25941 1 69 . 1 1 9 9 VAL HG23 H 1 0.920 0.000 . . . . . A 9 VAL HG23 . 25941 1 70 . 1 1 10 10 ILE H H 1 7.399 0.002 . . . . . A 10 ILE H . 25941 1 71 . 1 1 10 10 ILE HA H 1 3.987 0.003 . . . . . A 10 ILE HA . 25941 1 72 . 1 1 10 10 ILE HB H 1 1.892 0.000 . . . . . A 10 ILE HB . 25941 1 73 . 1 1 10 10 ILE HG12 H 1 1.512 0.000 . . . . . A 10 ILE HG12 . 25941 1 74 . 1 1 10 10 ILE HG13 H 1 1.240 0.000 . . . . . A 10 ILE HG13 . 25941 1 75 . 1 1 10 10 ILE HG21 H 1 0.881 0.000 . . . . . A 10 ILE HG21 . 25941 1 76 . 1 1 10 10 ILE HG22 H 1 0.881 0.000 . . . . . A 10 ILE HG22 . 25941 1 77 . 1 1 10 10 ILE HG23 H 1 0.881 0.000 . . . . . A 10 ILE HG23 . 25941 1 78 . 1 1 10 10 ILE HD11 H 1 0.771 0.000 . . . . . A 10 ILE HD11 . 25941 1 79 . 1 1 10 10 ILE HD12 H 1 0.771 0.000 . . . . . A 10 ILE HD12 . 25941 1 80 . 1 1 10 10 ILE HD13 H 1 0.771 0.000 . . . . . A 10 ILE HD13 . 25941 1 81 . 1 1 11 11 ARG H H 1 7.831 0.001 . . . . . A 11 ARG H . 25941 1 82 . 1 1 11 11 ARG HA H 1 4.270 0.002 . . . . . A 11 ARG HA . 25941 1 83 . 1 1 11 11 ARG HB2 H 1 1.873 0.000 . . . . . A 11 ARG HB2 . 25941 1 84 . 1 1 11 11 ARG HB3 H 1 1.791 0.000 . . . . . A 11 ARG HB3 . 25941 1 85 . 1 1 11 11 ARG HG2 H 1 1.617 0.000 . . . . . A 11 ARG HG2 . 25941 1 86 . 1 1 11 11 ARG HG3 H 1 1.617 0.000 . . . . . A 11 ARG HG3 . 25941 1 87 . 1 1 11 11 ARG HD2 H 1 3.161 0.000 . . . . . A 11 ARG HD2 . 25941 1 88 . 1 1 11 11 ARG HD3 H 1 3.095 0.000 . . . . . A 11 ARG HD3 . 25941 1 89 . 1 1 11 11 ARG HE H 1 7.025 0.002 . . . . . A 11 ARG HE . 25941 1 90 . 1 1 12 12 LYS H H 1 7.761 0.002 . . . . . A 12 LYS H . 25941 1 91 . 1 1 12 12 LYS HA H 1 4.215 0.000 . . . . . A 12 LYS HA . 25941 1 92 . 1 1 12 12 LYS HB2 H 1 1.846 0.000 . . . . . A 12 LYS HB2 . 25941 1 93 . 1 1 12 12 LYS HB3 H 1 1.744 0.000 . . . . . A 12 LYS HB3 . 25941 1 94 . 1 1 12 12 LYS HG2 H 1 1.634 0.000 . . . . . A 12 LYS HG2 . 25941 1 95 . 1 1 12 12 LYS HG3 H 1 1.634 0.000 . . . . . A 12 LYS HG3 . 25941 1 96 . 1 1 12 12 LYS HD2 H 1 1.409 0.000 . . . . . A 12 LYS HD2 . 25941 1 97 . 1 1 12 12 LYS HD3 H 1 1.409 0.000 . . . . . A 12 LYS HD3 . 25941 1 98 . 1 1 12 12 LYS HE2 H 1 2.957 0.000 . . . . . A 12 LYS HE2 . 25941 1 99 . 1 1 12 12 LYS HE3 H 1 2.957 0.000 . . . . . A 12 LYS HE3 . 25941 1 stop_ save_