data_6737 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6737 _Entry.Title ; Curvacin A ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-07-21 _Entry.Accession_date 2005-08-11 _Entry.Last_release_date 2005-08-11 _Entry.Original_release_date 2005-08-11 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _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 H. Haugen . S. . . 6737 2 P. Kristiansen . E. . . 6737 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6737 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 34 6737 '1H chemical shifts' 263 6737 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 . . 2005-12-28 . original BMRB . 6737 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6737 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16331975 _Citation.Full_citation . _Citation.Title ; Three-Dimensional Structure in Lipid Micelles of the Pediocin-like Antimicrobial Peptide Curvacin A ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 44 _Citation.Journal_issue 49 _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 16149 _Citation.Page_last 16157 _Citation.Year 2005 _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 H. Haugen . S. . . 6737 1 2 G. Fimland . . . . 6737 1 3 J. Nissen-Meyer . . . . 6737 1 4 P. Kristiansen . E. . . 6737 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Peptide 6737 1 'alfa helix' 6737 1 'beta-sheet like strukture' 6737 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_curvacin_A _Assembly.Sf_category assembly _Assembly.Sf_framecode system_curvacin_A _Assembly.Entry_ID 6737 _Assembly.ID 1 _Assembly.Name 'Bacteriocin curvacin A' _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 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6737 1 stop_ 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 'Bacteriocin curvacin A' 1 $curvacin_A . . . native . . . . . 6737 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 10 10 SG . 1 . 1 CYS 15 15 SG . . . . . . . . . . . . 6737 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 2A2B . . . . . . 6737 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Bacteriocin curvacin A' abbreviation 6737 1 'Bacteriocin curvacin A' system 6737 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_curvacin_A _Entity.Sf_category entity _Entity.Sf_framecode curvacin_A _Entity.Entry_ID 6737 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Bacteriocin curvacin A' _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 ; ARSYGNGVYCNNKKCWVNRG EATQSIIGGMISGWASGLAG M ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 41 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _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 . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 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 . . PDB 2A2B . 'Curvacin A' . . . . . 100.00 41 100.00 100.00 6.69e-15 . . . . 6737 1 . . DBJ BAF74808 . 'pre-peptide of curvacin A [Lactobacillus curvatus]' . . . . . 100.00 59 100.00 100.00 2.58e-15 . . . . 6737 1 . . EMBL CAA51023 . 'pre-curvacinA [Lactobacillus curvatus]' . . . . . 100.00 59 100.00 100.00 2.58e-15 . . . . 6737 1 . . EMBL CAA78600 . 'sakA [Lactobacillus sakei]' . . . . . 100.00 59 100.00 100.00 2.58e-15 . . . . 6737 1 . . EMBL CAA86942 . 'sakacin A precursor [Lactobacillus sakei]' . . . . . 100.00 59 100.00 100.00 2.58e-15 . . . . 6737 1 . . GenBank AAB28845 . 'curvacin A [Lactobacillus curvatus]' . . . . . 100.00 59 100.00 100.00 2.58e-15 . . . . 6737 1 . . SWISS-PROT P0A310 . 'Bacteriocin sakacin-A precursor' . . . . . 100.00 59 100.00 100.00 2.58e-15 . . . . 6737 1 . . SWISS-PROT P0A311 . 'Bacteriocin curvacin-A precursor' . . . . . 100.00 59 100.00 100.00 2.58e-15 . . . . 6737 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Bacteriocin curvacin A' abbreviation 6737 1 'Bacteriocin curvacin A' common 6737 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 . ALA . 6737 1 2 . ARG . 6737 1 3 . SER . 6737 1 4 . TYR . 6737 1 5 . GLY . 6737 1 6 . ASN . 6737 1 7 . GLY . 6737 1 8 . VAL . 6737 1 9 . TYR . 6737 1 10 . CYS . 6737 1 11 . ASN . 6737 1 12 . ASN . 6737 1 13 . LYS . 6737 1 14 . LYS . 6737 1 15 . CYS . 6737 1 16 . TRP . 6737 1 17 . VAL . 6737 1 18 . ASN . 6737 1 19 . ARG . 6737 1 20 . GLY . 6737 1 21 . GLU . 6737 1 22 . ALA . 6737 1 23 . THR . 6737 1 24 . GLN . 6737 1 25 . SER . 6737 1 26 . ILE . 6737 1 27 . ILE . 6737 1 28 . GLY . 6737 1 29 . GLY . 6737 1 30 . MET . 6737 1 31 . ILE . 6737 1 32 . SER . 6737 1 33 . GLY . 6737 1 34 . TRP . 6737 1 35 . ALA . 6737 1 36 . SER . 6737 1 37 . GLY . 6737 1 38 . LEU . 6737 1 39 . ALA . 6737 1 40 . GLY . 6737 1 41 . MET . 6737 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 . ALA 1 1 6737 1 . ARG 2 2 6737 1 . SER 3 3 6737 1 . TYR 4 4 6737 1 . GLY 5 5 6737 1 . ASN 6 6 6737 1 . GLY 7 7 6737 1 . VAL 8 8 6737 1 . TYR 9 9 6737 1 . CYS 10 10 6737 1 . ASN 11 11 6737 1 . ASN 12 12 6737 1 . LYS 13 13 6737 1 . LYS 14 14 6737 1 . CYS 15 15 6737 1 . TRP 16 16 6737 1 . VAL 17 17 6737 1 . ASN 18 18 6737 1 . ARG 19 19 6737 1 . GLY 20 20 6737 1 . GLU 21 21 6737 1 . ALA 22 22 6737 1 . THR 23 23 6737 1 . GLN 24 24 6737 1 . SER 25 25 6737 1 . ILE 26 26 6737 1 . ILE 27 27 6737 1 . GLY 28 28 6737 1 . GLY 29 29 6737 1 . MET 30 30 6737 1 . ILE 31 31 6737 1 . SER 32 32 6737 1 . GLY 33 33 6737 1 . TRP 34 34 6737 1 . ALA 35 35 6737 1 . SER 36 36 6737 1 . GLY 37 37 6737 1 . LEU 38 38 6737 1 . ALA 39 39 6737 1 . GLY 40 40 6737 1 . MET 41 41 6737 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 6737 _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 $curvacin_A . 28038 . . 'Lactobacillus curvatus' 'Lactobacillus curvatus LTH 1174' . . Eubacteria . Lactobacillus curvatus . . . . . . . . . . . . . 6737 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 6737 _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 $curvacin_A . 'purified from the natural source' . . . . . . . . . . . . . . . . 6737 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6737 _Sample.ID 1 _Sample.Type micelles _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Bacteriocin curvacin A' . . . 1 $curvacin_A . . 2.1 . . mM . . . . 6737 1 2 TFA . . . . . . . 0.1 . . % . . . . 6737 1 3 DPC . . . . . . . 350 . . mM . . . . 6737 1 4 H2O . . . . . . . 89.9 . . % . . . . 6737 1 5 D2O . . . . . . . 10 . . % . . . . 6737 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 6737 _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 2.8 . pH 6737 1 pressure 1 . atm 6737 1 temperature 308 . K 6737 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 6737 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version 2.3 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Delaglio . . 6737 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 6737 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 6737 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version 1.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, P.' . . 6737 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 6737 2 'structure solution' 6737 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 6737 _Software.ID 3 _Software.Type . _Software.Name SPARKY _Software.Version 3.110 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 6737 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6737 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 6737 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6737 _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 NMR_spectrometer Varian INOVA . 800 . . . 6737 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 6737 _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 TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6737 1 2 '2D NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6737 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6737 _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 DSS 'methyl protons' . . . . ppm 0.0 internal . 1.0 . . . . . 6737 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . . . . . . . . 6737 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6737 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 TOCSY' 1 $sample_1 . 6737 1 2 '2D NOESY' 1 $sample_1 . 6737 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ARG H H 1 8.634 0.002 . 1 . . . . . . . . . 6737 1 2 . 1 1 2 2 ARG HA H 1 4.367 0.010 . 1 . . . . . . . . . 6737 1 3 . 1 1 2 2 ARG HB2 H 1 1.688 0.003 . 1 . . . . . . . . . 6737 1 4 . 1 1 2 2 ARG HB3 H 1 1.688 0.003 . 1 . . . . . . . . . 6737 1 5 . 1 1 2 2 ARG HG2 H 1 1.521 0.010 . 1 . . . . . . . . . 6737 1 6 . 1 1 2 2 ARG HG3 H 1 1.521 0.010 . 1 . . . . . . . . . 6737 1 7 . 1 1 2 2 ARG HD2 H 1 3.110 0.001 . 1 . . . . . . . . . 6737 1 8 . 1 1 2 2 ARG HD3 H 1 3.110 0.001 . 1 . . . . . . . . . 6737 1 9 . 1 1 2 2 ARG HE H 1 7.213 0.004 . 1 . . . . . . . . . 6737 1 10 . 1 1 2 2 ARG HH21 H 1 6.736 0.005 . 1 . . . . . . . . . 6737 1 11 . 1 1 2 2 ARG HH22 H 1 6.736 0.005 . 1 . . . . . . . . . 6737 1 12 . 1 1 2 2 ARG N N 15 120.900 0.010 . 1 . . . . . . . . . 6737 1 13 . 1 1 3 3 SER H H 1 8.330 0.006 . 1 . . . . . . . . . 6737 1 14 . 1 1 3 3 SER HA H 1 4.462 0.002 . 1 . . . . . . . . . 6737 1 15 . 1 1 3 3 SER HB2 H 1 3.768 0.010 . 2 . . . . . . . . . 6737 1 16 . 1 1 3 3 SER HB3 H 1 3.726 0.010 . 2 . . . . . . . . . 6737 1 17 . 1 1 3 3 SER N N 15 117.134 0.010 . 1 . . . . . . . . . 6737 1 18 . 1 1 4 4 TYR H H 1 8.220 0.010 . 1 . . . . . . . . . 6737 1 19 . 1 1 4 4 TYR HA H 1 4.583 0.010 . 1 . . . . . . . . . 6737 1 20 . 1 1 4 4 TYR HB2 H 1 3.025 0.001 . 2 . . . . . . . . . 6737 1 21 . 1 1 4 4 TYR HB3 H 1 2.815 0.002 . 2 . . . . . . . . . 6737 1 22 . 1 1 4 4 TYR HD1 H 1 7.018 0.001 . 1 . . . . . . . . . 6737 1 23 . 1 1 4 4 TYR HD2 H 1 7.018 0.001 . 1 . . . . . . . . . 6737 1 24 . 1 1 4 4 TYR HE1 H 1 6.735 0.003 . 1 . . . . . . . . . 6737 1 25 . 1 1 4 4 TYR HE2 H 1 6.735 0.003 . 1 . . . . . . . . . 6737 1 26 . 1 1 5 5 GLY H H 1 8.384 0.003 . 1 . . . . . . . . . 6737 1 27 . 1 1 5 5 GLY HA2 H 1 3.855 0.010 . 1 . . . . . . . . . 6737 1 28 . 1 1 5 5 GLY HA3 H 1 3.855 0.010 . 1 . . . . . . . . . 6737 1 29 . 1 1 5 5 GLY N N 15 108.046 0.010 . 1 . . . . . . . . . 6737 1 30 . 1 1 6 6 ASN H H 1 8.601 0.002 . 1 . . . . . . . . . 6737 1 31 . 1 1 6 6 ASN HA H 1 4.106 0.010 . 1 . . . . . . . . . 6737 1 32 . 1 1 6 6 ASN HB2 H 1 2.893 0.001 . 1 . . . . . . . . . 6737 1 33 . 1 1 6 6 ASN HB3 H 1 2.893 0.001 . 1 . . . . . . . . . 6737 1 34 . 1 1 6 6 ASN HD21 H 1 7.565 0.003 . 2 . . . . . . . . . 6737 1 35 . 1 1 6 6 ASN HD22 H 1 6.851 0.002 . 2 . . . . . . . . . 6737 1 36 . 1 1 6 6 ASN ND2 N 15 113.799 0.010 . 1 . . . . . . . . . 6737 1 37 . 1 1 7 7 GLY H H 1 8.332 0.003 . 1 . . . . . . . . . 6737 1 38 . 1 1 7 7 GLY HA2 H 1 3.952 0.010 . 2 . . . . . . . . . 6737 1 39 . 1 1 7 7 GLY HA3 H 1 3.901 0.010 . 2 . . . . . . . . . 6737 1 40 . 1 1 7 7 GLY N N 15 109.177 0.010 . 1 . . . . . . . . . 6737 1 41 . 1 1 8 8 VAL H H 1 7.760 0.002 . 1 . . . . . . . . . 6737 1 42 . 1 1 8 8 VAL HA H 1 4.116 0.010 . 1 . . . . . . . . . 6737 1 43 . 1 1 8 8 VAL HB H 1 1.985 0.010 . 1 . . . . . . . . . 6737 1 44 . 1 1 8 8 VAL HG11 H 1 0.818 0.010 . 2 . . . . . . . . . 6737 1 45 . 1 1 8 8 VAL HG12 H 1 0.818 0.010 . 2 . . . . . . . . . 6737 1 46 . 1 1 8 8 VAL HG13 H 1 0.818 0.010 . 2 . . . . . . . . . 6737 1 47 . 1 1 8 8 VAL HG21 H 1 0.790 0.010 . 2 . . . . . . . . . 6737 1 48 . 1 1 8 8 VAL HG22 H 1 0.790 0.010 . 2 . . . . . . . . . 6737 1 49 . 1 1 8 8 VAL HG23 H 1 0.790 0.010 . 2 . . . . . . . . . 6737 1 50 . 1 1 8 8 VAL N N 15 119.563 0.010 . 1 . . . . . . . . . 6737 1 51 . 1 1 9 9 TYR H H 1 8.218 0.002 . 1 . . . . . . . . . 6737 1 52 . 1 1 9 9 TYR HA H 1 4.111 0.001 . 1 . . . . . . . . . 6737 1 53 . 1 1 9 9 TYR HB2 H 1 2.899 0.010 . 2 . . . . . . . . . 6737 1 54 . 1 1 9 9 TYR HB3 H 1 2.818 0.001 . 2 . . . . . . . . . 6737 1 55 . 1 1 9 9 TYR HD1 H 1 6.981 0.002 . 1 . . . . . . . . . 6737 1 56 . 1 1 9 9 TYR HD2 H 1 6.981 0.002 . 1 . . . . . . . . . 6737 1 57 . 1 1 9 9 TYR HE1 H 1 6.736 0.003 . 1 . . . . . . . . . 6737 1 58 . 1 1 9 9 TYR HE2 H 1 6.736 0.003 . 1 . . . . . . . . . 6737 1 59 . 1 1 10 10 CYS H H 1 8.136 0.002 . 9 . . . . . . . . . 6737 1 60 . 1 1 10 10 CYS HB2 H 1 2.923 0.010 . 9 . . . . . . . . . 6737 1 61 . 1 1 10 10 CYS HB3 H 1 2.617 0.010 . 9 . . . . . . . . . 6737 1 62 . 1 1 11 11 ASN H H 1 8.609 0.002 . 5 . . . . . . . . . 6737 1 63 . 1 1 11 11 ASN HA H 1 4.794 0.010 . 5 . . . . . . . . . 6737 1 64 . 1 1 11 11 ASN HB2 H 1 3.014 0.010 . 5 . . . . . . . . . 6737 1 65 . 1 1 11 11 ASN HB3 H 1 2.822 0.004 . 5 . . . . . . . . . 6737 1 66 . 1 1 11 11 ASN HD21 H 1 7.660 0.002 . 5 . . . . . . . . . 6737 1 67 . 1 1 11 11 ASN HD22 H 1 6.852 0.003 . 5 . . . . . . . . . 6737 1 68 . 1 1 11 11 ASN N N 15 120.900 0.010 . 5 . . . . . . . . . 6737 1 69 . 1 1 12 12 ASN H H 1 8.333 0.010 . 5 . . . . . . . . . 6737 1 70 . 1 1 12 12 ASN HB2 H 1 2.814 0.001 . 5 . . . . . . . . . 6737 1 71 . 1 1 12 12 ASN HB3 H 1 2.727 0.001 . 5 . . . . . . . . . 6737 1 72 . 1 1 12 12 ASN HD21 H 1 7.516 0.003 . 5 . . . . . . . . . 6737 1 73 . 1 1 12 12 ASN HD22 H 1 6.819 0.004 . 5 . . . . . . . . . 6737 1 74 . 1 1 12 12 ASN N N 15 118.200 0.010 . 5 . . . . . . . . . 6737 1 75 . 1 1 12 12 ASN ND2 N 15 112.600 0.010 . 5 . . . . . . . . . 6737 1 76 . 1 1 13 13 LYS H H 1 8.599 0.005 . 1 . . . . . . . . . 6737 1 77 . 1 1 13 13 LYS HA H 1 4.112 0.010 . 1 . . . . . . . . . 6737 1 78 . 1 1 13 13 LYS HB2 H 1 1.877 0.010 . 1 . . . . . . . . . 6737 1 79 . 1 1 13 13 LYS HB3 H 1 1.877 0.010 . 1 . . . . . . . . . 6737 1 80 . 1 1 13 13 LYS HG2 H 1 1.440 0.010 . 2 . . . . . . . . . 6737 1 81 . 1 1 13 13 LYS HG3 H 1 1.376 0.010 . 2 . . . . . . . . . 6737 1 82 . 1 1 13 13 LYS HD2 H 1 1.668 0.002 . 1 . . . . . . . . . 6737 1 83 . 1 1 13 13 LYS HD3 H 1 1.668 0.002 . 1 . . . . . . . . . 6737 1 84 . 1 1 13 13 LYS HE2 H 1 2.939 0.010 . 1 . . . . . . . . . 6737 1 85 . 1 1 13 13 LYS HE3 H 1 2.939 0.010 . 1 . . . . . . . . . 6737 1 86 . 1 1 13 13 LYS HZ1 H 1 7.623 0.001 . 2 . . . . . . . . . 6737 1 87 . 1 1 13 13 LYS HZ2 H 1 7.623 0.001 . 2 . . . . . . . . . 6737 1 88 . 1 1 13 13 LYS HZ3 H 1 7.623 0.001 . 2 . . . . . . . . . 6737 1 89 . 1 1 14 14 LYS H H 1 8.195 0.003 . 1 . . . . . . . . . 6737 1 90 . 1 1 14 14 LYS HA H 1 4.279 0.001 . 1 . . . . . . . . . 6737 1 91 . 1 1 14 14 LYS HB2 H 1 1.780 0.010 . 1 . . . . . . . . . 6737 1 92 . 1 1 14 14 LYS HB3 H 1 1.780 0.010 . 1 . . . . . . . . . 6737 1 93 . 1 1 14 14 LYS HG2 H 1 1.357 0.010 . 1 . . . . . . . . . 6737 1 94 . 1 1 14 14 LYS HG3 H 1 1.357 0.010 . 1 . . . . . . . . . 6737 1 95 . 1 1 14 14 LYS HD2 H 1 1.626 0.001 . 1 . . . . . . . . . 6737 1 96 . 1 1 14 14 LYS HD3 H 1 1.626 0.001 . 1 . . . . . . . . . 6737 1 97 . 1 1 14 14 LYS HE2 H 1 2.889 0.010 . 1 . . . . . . . . . 6737 1 98 . 1 1 14 14 LYS HE3 H 1 2.889 0.010 . 1 . . . . . . . . . 6737 1 99 . 1 1 14 14 LYS HZ1 H 1 7.467 0.010 . 2 . . . . . . . . . 6737 1 100 . 1 1 14 14 LYS HZ2 H 1 7.467 0.010 . 2 . . . . . . . . . 6737 1 101 . 1 1 14 14 LYS HZ3 H 1 7.467 0.010 . 2 . . . . . . . . . 6737 1 102 . 1 1 14 14 LYS N N 15 119.127 0.010 . 1 . . . . . . . . . 6737 1 103 . 1 1 15 15 CYS H H 1 8.082 0.002 . 1 . . . . . . . . . 6737 1 104 . 1 1 15 15 CYS HA H 1 4.185 0.002 . 1 . . . . . . . . . 6737 1 105 . 1 1 15 15 CYS HB2 H 1 3.042 0.010 . 2 . . . . . . . . . 6737 1 106 . 1 1 15 15 CYS HB3 H 1 2.988 0.010 . 2 . . . . . . . . . 6737 1 107 . 1 1 15 15 CYS N N 15 109.716 0.010 . 1 . . . . . . . . . 6737 1 108 . 1 1 16 16 TRP H H 1 8.124 0.002 . 1 . . . . . . . . . 6737 1 109 . 1 1 16 16 TRP HA H 1 4.111 0.001 . 1 . . . . . . . . . 6737 1 110 . 1 1 16 16 TRP HB2 H 1 3.283 0.002 . 1 . . . . . . . . . 6737 1 111 . 1 1 16 16 TRP HB3 H 1 3.283 0.002 . 1 . . . . . . . . . 6737 1 112 . 1 1 16 16 TRP HD1 H 1 7.164 0.001 . 1 . . . . . . . . . 6737 1 113 . 1 1 16 16 TRP HE1 H 1 10.210 0.001 . 1 . . . . . . . . . 6737 1 114 . 1 1 16 16 TRP HE3 H 1 7.467 0.001 . 1 . . . . . . . . . 6737 1 115 . 1 1 16 16 TRP HZ2 H 1 7.387 0.002 . 1 . . . . . . . . . 6737 1 116 . 1 1 16 16 TRP HZ3 H 1 6.954 0.002 . 1 . . . . . . . . . 6737 1 117 . 1 1 16 16 TRP HH2 H 1 7.059 0.004 . 1 . . . . . . . . . 6737 1 118 . 1 1 16 16 TRP NE1 N 15 129.885 0.010 . 1 . . . . . . . . . 6737 1 119 . 1 1 17 17 VAL H H 1 7.988 0.002 . 1 . . . . . . . . . 6737 1 120 . 1 1 17 17 VAL HA H 1 3.932 0.010 . 1 . . . . . . . . . 6737 1 121 . 1 1 17 17 VAL HB H 1 1.960 0.010 . 1 . . . . . . . . . 6737 1 122 . 1 1 17 17 VAL HG11 H 1 0.925 0.010 . 2 . . . . . . . . . 6737 1 123 . 1 1 17 17 VAL HG12 H 1 0.925 0.010 . 2 . . . . . . . . . 6737 1 124 . 1 1 17 17 VAL HG13 H 1 0.925 0.010 . 2 . . . . . . . . . 6737 1 125 . 1 1 17 17 VAL HG21 H 1 0.868 0.010 . 2 . . . . . . . . . 6737 1 126 . 1 1 17 17 VAL HG22 H 1 0.868 0.010 . 2 . . . . . . . . . 6737 1 127 . 1 1 17 17 VAL HG23 H 1 0.868 0.010 . 2 . . . . . . . . . 6737 1 128 . 1 1 18 18 ASN H H 1 8.372 0.001 . 1 . . . . . . . . . 6737 1 129 . 1 1 18 18 ASN HA H 1 4.627 0.010 . 1 . . . . . . . . . 6737 1 130 . 1 1 18 18 ASN HB2 H 1 2.890 0.002 . 2 . . . . . . . . . 6737 1 131 . 1 1 18 18 ASN HB3 H 1 2.801 0.001 . 2 . . . . . . . . . 6737 1 132 . 1 1 18 18 ASN HD21 H 1 7.531 0.002 . 2 . . . . . . . . . 6737 1 133 . 1 1 18 18 ASN HD22 H 1 6.830 0.005 . 2 . . . . . . . . . 6737 1 134 . 1 1 18 18 ASN ND2 N 15 113.717 0.010 . 2 . . . . . . . . . 6737 1 135 . 1 1 19 19 ARG H H 1 8.370 0.005 . 1 . . . . . . . . . 6737 1 136 . 1 1 19 19 ARG HA H 1 4.179 0.001 . 1 . . . . . . . . . 6737 1 137 . 1 1 19 19 ARG HB2 H 1 1.868 0.001 . 2 . . . . . . . . . 6737 1 138 . 1 1 19 19 ARG HB3 H 1 1.696 0.002 . 2 . . . . . . . . . 6737 1 139 . 1 1 19 19 ARG HG2 H 1 1.611 0.010 . 1 . . . . . . . . . 6737 1 140 . 1 1 19 19 ARG HG3 H 1 1.611 0.010 . 1 . . . . . . . . . 6737 1 141 . 1 1 19 19 ARG HD2 H 1 3.024 0.001 . 1 . . . . . . . . . 6737 1 142 . 1 1 19 19 ARG HD3 H 1 3.024 0.001 . 1 . . . . . . . . . 6737 1 143 . 1 1 19 19 ARG HE H 1 7.408 0.002 . 1 . . . . . . . . . 6737 1 144 . 1 1 19 19 ARG HH21 H 1 6.697 0.001 . 1 . . . . . . . . . 6737 1 145 . 1 1 19 19 ARG HH22 H 1 6.697 0.001 . 1 . . . . . . . . . 6737 1 146 . 1 1 19 19 ARG NE N 15 121.900 0.010 . 1 . . . . . . . . . 6737 1 147 . 1 1 20 20 GLY H H 1 8.620 0.010 . 1 . . . . . . . . . 6737 1 148 . 1 1 20 20 GLY HA2 H 1 3.879 0.010 . 1 . . . . . . . . . 6737 1 149 . 1 1 20 20 GLY HA3 H 1 3.879 0.010 . 1 . . . . . . . . . 6737 1 150 . 1 1 20 20 GLY N N 15 106.867 0.010 . 1 . . . . . . . . . 6737 1 151 . 1 1 21 21 GLU H H 1 8.229 0.002 . 1 . . . . . . . . . 6737 1 152 . 1 1 21 21 GLU HA H 1 4.237 0.001 . 1 . . . . . . . . . 6737 1 153 . 1 1 21 21 GLU HB2 H 1 2.114 0.010 . 2 . . . . . . . . . 6737 1 154 . 1 1 21 21 GLU HB3 H 1 2.079 0.006 . 2 . . . . . . . . . 6737 1 155 . 1 1 21 21 GLU HG2 H 1 2.525 0.010 . 2 . . . . . . . . . 6737 1 156 . 1 1 21 21 GLU HG3 H 1 2.454 0.010 . 2 . . . . . . . . . 6737 1 157 . 1 1 22 22 ALA H H 1 8.213 0.001 . 1 . . . . . . . . . 6737 1 158 . 1 1 22 22 ALA HA H 1 4.238 0.002 . 1 . . . . . . . . . 6737 1 159 . 1 1 22 22 ALA HB1 H 1 1.449 0.010 . 1 . . . . . . . . . 6737 1 160 . 1 1 22 22 ALA HB2 H 1 1.449 0.010 . 1 . . . . . . . . . 6737 1 161 . 1 1 22 22 ALA HB3 H 1 1.449 0.010 . 1 . . . . . . . . . 6737 1 162 . 1 1 22 22 ALA N N 15 123.060 0.010 . 1 . . . . . . . . . 6737 1 163 . 1 1 23 23 THR H H 1 8.001 0.002 . 1 . . . . . . . . . 6737 1 164 . 1 1 23 23 THR HA H 1 4.245 0.001 . 1 . . . . . . . . . 6737 1 165 . 1 1 23 23 THR HB H 1 4.024 0.003 . 1 . . . . . . . . . 6737 1 166 . 1 1 23 23 THR HG21 H 1 1.207 0.010 . 1 . . . . . . . . . 6737 1 167 . 1 1 23 23 THR HG22 H 1 1.207 0.010 . 1 . . . . . . . . . 6737 1 168 . 1 1 23 23 THR HG23 H 1 1.207 0.010 . 1 . . . . . . . . . 6737 1 169 . 1 1 23 23 THR N N 15 115.111 0.010 . 1 . . . . . . . . . 6737 1 170 . 1 1 24 24 GLN H H 1 8.352 0.002 . 1 . . . . . . . . . 6737 1 171 . 1 1 24 24 GLN HA H 1 4.032 0.010 . 1 . . . . . . . . . 6737 1 172 . 1 1 24 24 GLN HB2 H 1 2.145 0.002 . 2 . . . . . . . . . 6737 1 173 . 1 1 24 24 GLN HB3 H 1 2.098 0.007 . 2 . . . . . . . . . 6737 1 174 . 1 1 24 24 GLN HG2 H 1 2.350 0.002 . 1 . . . . . . . . . 6737 1 175 . 1 1 24 24 GLN HG3 H 1 2.350 0.002 . 1 . . . . . . . . . 6737 1 176 . 1 1 24 24 GLN HE21 H 1 6.714 0.002 . 2 . . . . . . . . . 6737 1 177 . 1 1 24 24 GLN HE22 H 1 7.359 0.001 . 2 . . . . . . . . . 6737 1 178 . 1 1 24 24 GLN NE2 N 15 110.695 0.010 . 2 . . . . . . . . . 6737 1 179 . 1 1 25 25 SER H H 1 7.989 0.001 . 1 . . . . . . . . . 6737 1 180 . 1 1 25 25 SER HA H 1 4.394 0.004 . 1 . . . . . . . . . 6737 1 181 . 1 1 25 25 SER HB2 H 1 4.024 0.002 . 2 . . . . . . . . . 6737 1 182 . 1 1 25 25 SER HB3 H 1 3.925 0.010 . 2 . . . . . . . . . 6737 1 183 . 1 1 25 25 SER N N 15 115.228 0.010 . 1 . . . . . . . . . 6737 1 184 . 1 1 26 26 ILE H H 1 8.212 0.003 . 1 . . . . . . . . . 6737 1 185 . 1 1 26 26 ILE HA H 1 4.024 0.010 . 1 . . . . . . . . . 6737 1 186 . 1 1 26 26 ILE HB H 1 1.970 0.003 . 1 . . . . . . . . . 6737 1 187 . 1 1 26 26 ILE HG12 H 1 0.925 0.010 . 4 . . . . . . . . . 6737 1 188 . 1 1 26 26 ILE HG13 H 1 0.925 0.010 . 4 . . . . . . . . . 6737 1 189 . 1 1 26 26 ILE HG21 H 1 1.208 0.010 . 4 . . . . . . . . . 6737 1 190 . 1 1 26 26 ILE HG22 H 1 1.208 0.010 . 4 . . . . . . . . . 6737 1 191 . 1 1 26 26 ILE HG23 H 1 1.208 0.010 . 4 . . . . . . . . . 6737 1 192 . 1 1 26 26 ILE HD11 H 1 0.872 0.010 . 4 . . . . . . . . . 6737 1 193 . 1 1 26 26 ILE HD12 H 1 0.872 0.010 . 4 . . . . . . . . . 6737 1 194 . 1 1 26 26 ILE HD13 H 1 0.872 0.010 . 4 . . . . . . . . . 6737 1 195 . 1 1 26 26 ILE N N 15 122.157 0.010 . 1 . . . . . . . . . 6737 1 196 . 1 1 27 27 ILE H H 1 8.172 0.004 . 1 . . . . . . . . . 6737 1 197 . 1 1 27 27 ILE HA H 1 3.852 0.010 . 1 . . . . . . . . . 6737 1 198 . 1 1 27 27 ILE HB H 1 1.905 0.003 . 1 . . . . . . . . . 6737 1 199 . 1 1 27 27 ILE HG12 H 1 0.882 0.010 . 1 . . . . . . . . . 6737 1 200 . 1 1 27 27 ILE HG13 H 1 0.882 0.010 . 1 . . . . . . . . . 6737 1 201 . 1 1 27 27 ILE HG21 H 1 1.633 0.010 . 1 . . . . . . . . . 6737 1 202 . 1 1 27 27 ILE HG22 H 1 1.633 0.010 . 1 . . . . . . . . . 6737 1 203 . 1 1 27 27 ILE HG23 H 1 1.633 0.010 . 1 . . . . . . . . . 6737 1 204 . 1 1 27 27 ILE HD11 H 1 0.830 0.010 . 1 . . . . . . . . . 6737 1 205 . 1 1 27 27 ILE HD12 H 1 0.830 0.010 . 1 . . . . . . . . . 6737 1 206 . 1 1 27 27 ILE HD13 H 1 0.830 0.010 . 1 . . . . . . . . . 6737 1 207 . 1 1 27 27 ILE N N 15 119.183 0.010 . 1 . . . . . . . . . 6737 1 208 . 1 1 28 28 GLY H H 1 8.382 0.002 . 1 . . . . . . . . . 6737 1 209 . 1 1 28 28 GLY HA2 H 1 3.966 0.010 . 2 . . . . . . . . . 6737 1 210 . 1 1 28 28 GLY HA3 H 1 3.698 0.010 . 2 . . . . . . . . . 6737 1 211 . 1 1 28 28 GLY N N 15 107.992 0.010 . 1 . . . . . . . . . 6737 1 212 . 1 1 29 29 GLY H H 1 8.045 0.002 . 1 . . . . . . . . . 6737 1 213 . 1 1 29 29 GLY HA2 H 1 3.950 0.010 . 2 . . . . . . . . . 6737 1 214 . 1 1 29 29 GLY HA3 H 1 3.869 0.010 . 2 . . . . . . . . . 6737 1 215 . 1 1 29 29 GLY N N 15 105.740 0.010 . 1 . . . . . . . . . 6737 1 216 . 1 1 30 30 MET H H 1 7.899 0.003 . 1 . . . . . . . . . 6737 1 217 . 1 1 30 30 MET HA H 1 4.155 0.004 . 1 . . . . . . . . . 6737 1 218 . 1 1 30 30 MET HB2 H 1 2.139 0.003 . 2 . . . . . . . . . 6737 1 219 . 1 1 30 30 MET HB3 H 1 1.905 0.008 . 2 . . . . . . . . . 6737 1 220 . 1 1 30 30 MET HG2 H 1 2.600 0.010 . 2 . . . . . . . . . 6737 1 221 . 1 1 30 30 MET HG3 H 1 2.373 0.010 . 2 . . . . . . . . . 6737 1 222 . 1 1 31 31 ILE H H 1 7.959 0.002 . 1 . . . . . . . . . 6737 1 223 . 1 1 31 31 ILE HA H 1 3.844 0.010 . 1 . . . . . . . . . 6737 1 224 . 1 1 31 31 ILE HB H 1 1.949 0.005 . 1 . . . . . . . . . 6737 1 225 . 1 1 31 31 ILE HG12 H 1 0.905 0.010 . 1 . . . . . . . . . 6737 1 226 . 1 1 31 31 ILE HG13 H 1 0.905 0.010 . 1 . . . . . . . . . 6737 1 227 . 1 1 31 31 ILE HG21 H 1 1.649 0.010 . 1 . . . . . . . . . 6737 1 228 . 1 1 31 31 ILE HG22 H 1 1.649 0.010 . 1 . . . . . . . . . 6737 1 229 . 1 1 31 31 ILE HG23 H 1 1.649 0.010 . 1 . . . . . . . . . 6737 1 230 . 1 1 31 31 ILE HD11 H 1 0.809 0.010 . 1 . . . . . . . . . 6737 1 231 . 1 1 31 31 ILE HD12 H 1 0.809 0.010 . 1 . . . . . . . . . 6737 1 232 . 1 1 31 31 ILE HD13 H 1 0.809 0.010 . 1 . . . . . . . . . 6737 1 233 . 1 1 31 31 ILE N N 15 116.818 0.010 . 1 . . . . . . . . . 6737 1 234 . 1 1 32 32 SER H H 1 8.099 0.010 . 1 . . . . . . . . . 6737 1 235 . 1 1 32 32 SER HA H 1 4.179 0.006 . 1 . . . . . . . . . 6737 1 236 . 1 1 32 32 SER HB2 H 1 3.967 0.010 . 2 . . . . . . . . . 6737 1 237 . 1 1 32 32 SER HB3 H 1 3.930 0.010 . 2 . . . . . . . . . 6737 1 238 . 1 1 32 32 SER N N 15 115.332 0.010 . 1 . . . . . . . . . 6737 1 239 . 1 1 33 33 GLY H H 1 7.988 0.002 . 1 . . . . . . . . . 6737 1 240 . 1 1 33 33 GLY HA2 H 1 4.238 0.010 . 1 . . . . . . . . . 6737 1 241 . 1 1 33 33 GLY HA3 H 1 4.238 0.010 . 1 . . . . . . . . . 6737 1 242 . 1 1 34 34 TRP H H 1 8.046 0.003 . 1 . . . . . . . . . 6737 1 243 . 1 1 34 34 TRP HA H 1 4.577 0.010 . 1 . . . . . . . . . 6737 1 244 . 1 1 34 34 TRP HB2 H 1 3.359 0.001 . 2 . . . . . . . . . 6737 1 245 . 1 1 34 34 TRP HB3 H 1 3.327 0.001 . 2 . . . . . . . . . 6737 1 246 . 1 1 34 34 TRP HD1 H 1 7.269 0.001 . 1 . . . . . . . . . 6737 1 247 . 1 1 34 34 TRP HE1 H 1 10.406 0.003 . 1 . . . . . . . . . 6737 1 248 . 1 1 34 34 TRP HE3 H 1 7.444 0.002 . 1 . . . . . . . . . 6737 1 249 . 1 1 34 34 TRP HZ2 H 1 7.388 0.002 . 1 . . . . . . . . . 6737 1 250 . 1 1 34 34 TRP HZ3 H 1 6.896 0.001 . 1 . . . . . . . . . 6737 1 251 . 1 1 34 34 TRP HH2 H 1 7.005 0.002 . 1 . . . . . . . . . 6737 1 252 . 1 1 34 34 TRP N N 15 122.900 0.010 . 1 . . . . . . . . . 6737 1 253 . 1 1 34 34 TRP NE1 N 15 129.900 0.010 . 1 . . . . . . . . . 6737 1 254 . 1 1 35 35 ALA H H 1 8.319 0.001 . 1 . . . . . . . . . 6737 1 255 . 1 1 35 35 ALA HA H 1 3.993 0.008 . 1 . . . . . . . . . 6737 1 256 . 1 1 35 35 ALA HB1 H 1 1.402 0.010 . 1 . . . . . . . . . 6737 1 257 . 1 1 35 35 ALA HB2 H 1 1.402 0.010 . 1 . . . . . . . . . 6737 1 258 . 1 1 35 35 ALA HB3 H 1 1.402 0.010 . 1 . . . . . . . . . 6737 1 259 . 1 1 35 35 ALA N N 15 120.873 0.010 . 1 . . . . . . . . . 6737 1 260 . 1 1 36 36 SER H H 1 7.932 0.002 . 1 . . . . . . . . . 6737 1 261 . 1 1 36 36 SER HA H 1 4.210 0.010 . 1 . . . . . . . . . 6737 1 262 . 1 1 36 36 SER HB2 H 1 3.942 0.010 . 1 . . . . . . . . . 6737 1 263 . 1 1 36 36 SER HB3 H 1 3.942 0.010 . 1 . . . . . . . . . 6737 1 264 . 1 1 36 36 SER N N 15 112.619 0.010 . 1 . . . . . . . . . 6737 1 265 . 1 1 37 37 GLY H H 1 8.096 0.004 . 1 . . . . . . . . . 6737 1 266 . 1 1 37 37 GLY HA2 H 1 3.956 0.010 . 2 . . . . . . . . . 6737 1 267 . 1 1 37 37 GLY HA3 H 1 3.864 0.010 . 2 . . . . . . . . . 6737 1 268 . 1 1 37 37 GLY N N 15 109.600 0.010 . 1 . . . . . . . . . 6737 1 269 . 1 1 38 38 LEU H H 1 7.869 0.002 . 1 . . . . . . . . . 6737 1 270 . 1 1 38 38 LEU HA H 1 4.195 0.001 . 1 . . . . . . . . . 6737 1 271 . 1 1 38 38 LEU HB2 H 1 1.547 0.010 . 1 . . . . . . . . . 6737 1 272 . 1 1 38 38 LEU HB3 H 1 1.547 0.010 . 1 . . . . . . . . . 6737 1 273 . 1 1 38 38 LEU HG H 1 1.710 0.001 . 1 . . . . . . . . . 6737 1 274 . 1 1 38 38 LEU HD11 H 1 0.822 0.010 . 1 . . . . . . . . . 6737 1 275 . 1 1 38 38 LEU HD12 H 1 0.822 0.010 . 1 . . . . . . . . . 6737 1 276 . 1 1 38 38 LEU HD13 H 1 0.822 0.010 . 1 . . . . . . . . . 6737 1 277 . 1 1 38 38 LEU HD21 H 1 0.822 0.010 . 1 . . . . . . . . . 6737 1 278 . 1 1 38 38 LEU HD22 H 1 0.822 0.010 . 1 . . . . . . . . . 6737 1 279 . 1 1 38 38 LEU HD23 H 1 0.822 0.010 . 1 . . . . . . . . . 6737 1 280 . 1 1 38 38 LEU N N 15 120.877 0.010 . 1 . . . . . . . . . 6737 1 281 . 1 1 39 39 ALA H H 1 7.860 0.002 . 1 . . . . . . . . . 6737 1 282 . 1 1 39 39 ALA HA H 1 4.152 0.002 . 1 . . . . . . . . . 6737 1 283 . 1 1 39 39 ALA HB1 H 1 1.406 0.010 . 1 . . . . . . . . . 6737 1 284 . 1 1 39 39 ALA HB2 H 1 1.406 0.010 . 1 . . . . . . . . . 6737 1 285 . 1 1 39 39 ALA HB3 H 1 1.406 0.010 . 1 . . . . . . . . . 6737 1 286 . 1 1 39 39 ALA N N 15 120.713 0.010 . 1 . . . . . . . . . 6737 1 287 . 1 1 40 40 GLY H H 1 8.042 0.005 . 1 . . . . . . . . . 6737 1 288 . 1 1 40 40 GLY HA2 H 1 3.960 0.010 . 1 . . . . . . . . . 6737 1 289 . 1 1 40 40 GLY HA3 H 1 3.960 0.010 . 1 . . . . . . . . . 6737 1 290 . 1 1 40 40 GLY N N 15 105.696 0.010 . 1 . . . . . . . . . 6737 1 291 . 1 1 41 41 MET H H 1 7.780 0.002 . 1 . . . . . . . . . 6737 1 292 . 1 1 41 41 MET HA H 1 4.429 0.004 . 1 . . . . . . . . . 6737 1 293 . 1 1 41 41 MET HB2 H 1 2.095 0.010 . 1 . . . . . . . . . 6737 1 294 . 1 1 41 41 MET HB3 H 1 2.095 0.010 . 1 . . . . . . . . . 6737 1 295 . 1 1 41 41 MET HG2 H 1 2.594 0.010 . 2 . . . . . . . . . 6737 1 296 . 1 1 41 41 MET HG3 H 1 2.523 0.010 . 2 . . . . . . . . . 6737 1 297 . 1 1 41 41 MET N N 15 119.567 0.010 . 1 . . . . . . . . . 6737 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 62 6737 1 1 63 6737 1 1 69 6737 1 2 64 6737 1 2 65 6737 1 2 70 6737 1 2 71 6737 1 3 66 6737 1 3 67 6737 1 3 72 6737 1 3 73 6737 1 4 68 6737 1 4 74 6737 1 4 75 6737 1 5 187 6737 1 5 188 6737 1 5 189 6737 1 5 190 6737 1 5 191 6737 1 5 192 6737 1 5 193 6737 1 5 194 6737 1 stop_ save_