data_25691 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25691 _Entry.Title ; The solution structure of the kallikrein inhibitor SPINK6 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-07-06 _Entry.Accession_date 2015-07-06 _Entry.Last_release_date 2016-03-14 _Entry.Original_release_date 2016-03-14 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.99 _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 Joachim Groetzinger . . . . 25691 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' . 25691 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'SPINK6 Inhibitor' . 25691 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25691 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 55 25691 '1H chemical shifts' 263 25691 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 . . 2016-03-14 . original BMRB . 25691 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2N52 'BMRB Entry Tracking System' 25691 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25691 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26828269 _Citation.Full_citation . _Citation.Title ; The solution structure of the kallikrein-related peptidases inhibitor SPINK6 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochem. Biophys. Res. Commun.' _Citation.Journal_name_full . _Citation.Journal_volume 471 _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 103 _Citation.Page_last 108 _Citation.Year 2016 _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 Sascha Jung . . . . 25691 1 2 Jan Fischer . . . . 25691 1 3 Bjorn Spudy . . . . 25691 1 4 Tim Kerkow . . . . 25691 1 5 Frank Sonnichsen . D. . . 25691 1 6 Li Xue . . . . 25691 1 7 Alexandre Bonvin . M.J.J. . . 25691 1 8 Peter Goettig . . . . 25691 1 9 Viktor Magdolen . . . . 25691 1 10 Ulf Meyer-Hoffert . . . . 25691 1 11 Joachim Groetzinger . . . . 25691 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25691 _Assembly.ID 1 _Assembly.Name 'kallikrein inhibitor SPINK6' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity 1 $entity A . yes native no no . . . 25691 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 7 7 SG . 1 . 1 CYS 39 39 SG . . . . . . . . . . 25691 1 2 disulfide single . 1 . 1 CYS 17 17 SG . 1 . 1 CYS 36 36 SG . . . . . . . . . . 25691 1 3 disulfide single . 1 . 1 CYS 25 25 SG . 1 . 1 CYS 57 57 SG . . . . . . . . . . 25691 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25691 _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 ; QGGQVDCGEFQDTKVYCTRE SNPHCGSDGQTYGNKCAFCK AIVKSGGKISLKHPGKC ; _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 57 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6077.895 _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 1 GLN . 25691 1 2 2 GLY . 25691 1 3 3 GLY . 25691 1 4 4 GLN . 25691 1 5 5 VAL . 25691 1 6 6 ASP . 25691 1 7 7 CYS . 25691 1 8 8 GLY . 25691 1 9 9 GLU . 25691 1 10 10 PHE . 25691 1 11 11 GLN . 25691 1 12 12 ASP . 25691 1 13 13 THR . 25691 1 14 14 LYS . 25691 1 15 15 VAL . 25691 1 16 16 TYR . 25691 1 17 17 CYS . 25691 1 18 18 THR . 25691 1 19 19 ARG . 25691 1 20 20 GLU . 25691 1 21 21 SER . 25691 1 22 22 ASN . 25691 1 23 23 PRO . 25691 1 24 24 HIS . 25691 1 25 25 CYS . 25691 1 26 26 GLY . 25691 1 27 27 SER . 25691 1 28 28 ASP . 25691 1 29 29 GLY . 25691 1 30 30 GLN . 25691 1 31 31 THR . 25691 1 32 32 TYR . 25691 1 33 33 GLY . 25691 1 34 34 ASN . 25691 1 35 35 LYS . 25691 1 36 36 CYS . 25691 1 37 37 ALA . 25691 1 38 38 PHE . 25691 1 39 39 CYS . 25691 1 40 40 LYS . 25691 1 41 41 ALA . 25691 1 42 42 ILE . 25691 1 43 43 VAL . 25691 1 44 44 LYS . 25691 1 45 45 SER . 25691 1 46 46 GLY . 25691 1 47 47 GLY . 25691 1 48 48 LYS . 25691 1 49 49 ILE . 25691 1 50 50 SER . 25691 1 51 51 LEU . 25691 1 52 52 LYS . 25691 1 53 53 HIS . 25691 1 54 54 PRO . 25691 1 55 55 GLY . 25691 1 56 56 LYS . 25691 1 57 57 CYS . 25691 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 . GLN 1 1 25691 1 . GLY 2 2 25691 1 . GLY 3 3 25691 1 . GLN 4 4 25691 1 . VAL 5 5 25691 1 . ASP 6 6 25691 1 . CYS 7 7 25691 1 . GLY 8 8 25691 1 . GLU 9 9 25691 1 . PHE 10 10 25691 1 . GLN 11 11 25691 1 . ASP 12 12 25691 1 . THR 13 13 25691 1 . LYS 14 14 25691 1 . VAL 15 15 25691 1 . TYR 16 16 25691 1 . CYS 17 17 25691 1 . THR 18 18 25691 1 . ARG 19 19 25691 1 . GLU 20 20 25691 1 . SER 21 21 25691 1 . ASN 22 22 25691 1 . PRO 23 23 25691 1 . HIS 24 24 25691 1 . CYS 25 25 25691 1 . GLY 26 26 25691 1 . SER 27 27 25691 1 . ASP 28 28 25691 1 . GLY 29 29 25691 1 . GLN 30 30 25691 1 . THR 31 31 25691 1 . TYR 32 32 25691 1 . GLY 33 33 25691 1 . ASN 34 34 25691 1 . LYS 35 35 25691 1 . CYS 36 36 25691 1 . ALA 37 37 25691 1 . PHE 38 38 25691 1 . CYS 39 39 25691 1 . LYS 40 40 25691 1 . ALA 41 41 25691 1 . ILE 42 42 25691 1 . VAL 43 43 25691 1 . LYS 44 44 25691 1 . SER 45 45 25691 1 . GLY 46 46 25691 1 . GLY 47 47 25691 1 . LYS 48 48 25691 1 . ILE 49 49 25691 1 . SER 50 50 25691 1 . LEU 51 51 25691 1 . LYS 52 52 25691 1 . HIS 53 53 25691 1 . PRO 54 54 25691 1 . GLY 55 55 25691 1 . LYS 56 56 25691 1 . CYS 57 57 25691 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 25691 _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 . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 25691 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 25691 _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 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pet32a . . . 25691 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25691 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 '[U-100% 13C; U-100% 15N]' . . 1 $entity . . 0.5 . . mM . . . . 25691 1 2 Phosphat 'natural abundance' . . . . . . 10 . . mM . . . . 25691 1 3 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 25691 1 4 H2O 'natural abundance' . . . . . . 93 . . % . . . . 25691 1 5 D2O 'natural abundance' . . . . . . 7 . . % . . . . 25691 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 25691 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.15 . M 25691 1 pH 7.4 . pH 25691 1 pressure 1 . atm 25691 1 temperature 303 . K 25691 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25691 _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.' . . 25691 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25691 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 25691 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _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 25691 _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 AMX . 600 . . . 25691 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 25691 _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-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25691 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25691 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25691 1 4 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25691 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25691 1 6 '3D HN(COCA)CB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25691 1 7 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25691 1 8 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25691 1 9 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25691 1 10 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25691 1 11 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25691 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 25691 _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 C 13 TMS 'methyl carbon' . . . . ppm 0 na indirect 0.25145020 . . . . . . . . . 25691 1 H 1 water protons . . . . ppm 4.79 internal direct 1 . . . . . . . . . 25691 1 N 15 'liquid anhydrous ammonia' nitrogen . . . . ppm 0 na indirect 0.10132912 . . . . . . . . . 25691 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 25691 _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 2 '3D HNCA' . . . 25691 1 3 '3D HNCO' . . . 25691 1 4 '3D H(CCO)NH' . . . 25691 1 7 '3D HNCACB' . . . 25691 1 8 '3D 1H-15N TOCSY' . . . 25691 1 11 '3D HCCH-TOCSY' . . . 25691 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 GLN H H 1 7.9120 . . 1 . . . A 1 GLN H . 25691 1 2 . 1 1 1 1 GLN N N 15 125.0520 . . 1 . . . A 1 GLN N . 25691 1 3 . 1 1 2 2 GLY H H 1 8.5580 . . 1 . . . A 2 GLY HN . 25691 1 4 . 1 1 2 2 GLY HA2 H 1 4.0030 . . 2 . . . A 2 GLY HA2 . 25691 1 5 . 1 1 2 2 GLY HA3 H 1 4.0030 . . 2 . . . A 2 GLY HA3 . 25691 1 6 . 1 1 2 2 GLY N N 15 109.2550 . . 1 . . . A 2 GLY N . 25691 1 7 . 1 1 3 3 GLY H H 1 8.4260 . . 1 . . . A 3 GLY HN . 25691 1 8 . 1 1 3 3 GLY HA2 H 1 3.9700 . . 2 . . . A 3 GLY HA2 . 25691 1 9 . 1 1 3 3 GLY HA3 H 1 3.9700 . . 2 . . . A 3 GLY HA3 . 25691 1 10 . 1 1 3 3 GLY N N 15 108.7600 . . 1 . . . A 3 GLY N . 25691 1 11 . 1 1 4 4 GLN H H 1 8.2470 . . 1 . . . A 4 GLN HN . 25691 1 12 . 1 1 4 4 GLN HA H 1 4.3960 . . 1 . . . A 4 GLN HA . 25691 1 13 . 1 1 4 4 GLN HB2 H 1 2.1060 . . 2 . . . A 4 GLN HB2 . 25691 1 14 . 1 1 4 4 GLN HB3 H 1 1.9660 . . 2 . . . A 4 GLN HB3 . 25691 1 15 . 1 1 4 4 GLN HG2 H 1 2.3450 . . 2 . . . A 4 GLN HG2 . 25691 1 16 . 1 1 4 4 GLN HG3 H 1 2.3450 . . 2 . . . A 4 GLN HG3 . 25691 1 17 . 1 1 4 4 GLN N N 15 119.4810 . . 1 . . . A 4 GLN N . 25691 1 18 . 1 1 5 5 VAL H H 1 8.4020 . . 1 . . . A 5 VAL HN . 25691 1 19 . 1 1 5 5 VAL HA H 1 4.1250 . . 1 . . . A 5 VAL HA . 25691 1 20 . 1 1 5 5 VAL HB H 1 2.0180 . . 1 . . . A 5 VAL HB . 25691 1 21 . 1 1 5 5 VAL HG21 H 1 0.9580 . . 2 . . . A 5 VAL HG21 . 25691 1 22 . 1 1 5 5 VAL HG22 H 1 0.9580 . . 2 . . . A 5 VAL HG22 . 25691 1 23 . 1 1 5 5 VAL HG23 H 1 0.9580 . . 2 . . . A 5 VAL HG23 . 25691 1 24 . 1 1 5 5 VAL N N 15 121.6150 . . 1 . . . A 5 VAL N . 25691 1 25 . 1 1 6 6 ASP H H 1 8.6940 . . 1 . . . A 6 ASP HN . 25691 1 26 . 1 1 6 6 ASP HB2 H 1 2.8640 . . 2 . . . A 6 ASP HB2 . 25691 1 27 . 1 1 6 6 ASP HB3 H 1 2.5660 . . 2 . . . A 6 ASP HB3 . 25691 1 28 . 1 1 6 6 ASP N N 15 125.3720 . . 1 . . . A 6 ASP N . 25691 1 29 . 1 1 7 7 CYS H H 1 8.7660 . . 1 . . . A 7 CYS HN . 25691 1 30 . 1 1 7 7 CYS HA H 1 5.0260 . . 1 . . . A 7 CYS HA . 25691 1 31 . 1 1 7 7 CYS HB2 H 1 3.3310 . . 2 . . . A 7 CYS HB2 . 25691 1 32 . 1 1 7 7 CYS HB3 H 1 2.6800 . . 2 . . . A 7 CYS HB3 . 25691 1 33 . 1 1 7 7 CYS N N 15 123.7280 . . 1 . . . A 7 CYS N . 25691 1 34 . 1 1 8 8 GLY H H 1 8.7600 . . 1 . . . A 8 GLY HN . 25691 1 35 . 1 1 8 8 GLY HA2 H 1 3.9360 . . 2 . . . A 8 GLY HA2 . 25691 1 36 . 1 1 8 8 GLY HA3 H 1 3.6820 . . 2 . . . A 8 GLY HA3 . 25691 1 37 . 1 1 8 8 GLY N N 15 111.7170 . . 1 . . . A 8 GLY N . 25691 1 38 . 1 1 9 9 GLU H H 1 8.8560 . . 1 . . . A 9 GLU HN . 25691 1 39 . 1 1 9 9 GLU HA H 1 4.0410 . . 1 . . . A 9 GLU HA . 25691 1 40 . 1 1 9 9 GLU HB2 H 1 1.4240 . . 2 . . . A 9 GLU HB2 . 25691 1 41 . 1 1 9 9 GLU HB3 H 1 1.4240 . . 2 . . . A 9 GLU HB3 . 25691 1 42 . 1 1 9 9 GLU HG2 H 1 1.4240 . . 2 . . . A 9 GLU HG2 . 25691 1 43 . 1 1 9 9 GLU N N 15 119.5020 . . 1 . . . A 9 GLU N . 25691 1 44 . 1 1 10 10 PHE H H 1 7.5950 . . 1 . . . A 10 PHE HN . 25691 1 45 . 1 1 10 10 PHE HA H 1 4.7820 . . 1 . . . A 10 PHE HA . 25691 1 46 . 1 1 10 10 PHE HB2 H 1 3.4510 . . 2 . . . A 10 PHE HB2 . 25691 1 47 . 1 1 10 10 PHE HB3 H 1 2.4920 . . 2 . . . A 10 PHE HB3 . 25691 1 48 . 1 1 10 10 PHE N N 15 116.5130 . . 1 . . . A 10 PHE N . 25691 1 49 . 1 1 11 11 GLN H H 1 7.4670 . . 1 . . . A 11 GLN HN . 25691 1 50 . 1 1 11 11 GLN HA H 1 3.9630 . . 1 . . . A 11 GLN HA . 25691 1 51 . 1 1 11 11 GLN HB2 H 1 2.0190 . . 2 . . . A 11 GLN HB2 . 25691 1 52 . 1 1 11 11 GLN HB3 H 1 2.0190 . . 2 . . . A 11 GLN HB3 . 25691 1 53 . 1 1 11 11 GLN HG2 H 1 2.3100 . . 2 . . . A 11 GLN HG2 . 25691 1 54 . 1 1 11 11 GLN HG3 H 1 2.3100 . . 2 . . . A 11 GLN HG3 . 25691 1 55 . 1 1 11 11 GLN N N 15 118.0420 . . 1 . . . A 11 GLN N . 25691 1 56 . 1 1 12 12 ASP H H 1 7.9500 . . 1 . . . A 12 ASP HN . 25691 1 57 . 1 1 12 12 ASP HA H 1 4.5030 . . 1 . . . A 12 ASP HA . 25691 1 58 . 1 1 12 12 ASP HB2 H 1 2.5610 . . 2 . . . A 12 ASP HB2 . 25691 1 59 . 1 1 12 12 ASP HB3 H 1 2.6920 . . 2 . . . A 12 ASP HB3 . 25691 1 60 . 1 1 12 12 ASP N N 15 120.3130 . . 1 . . . A 12 ASP N . 25691 1 61 . 1 1 13 13 THR H H 1 8.2390 . . 1 . . . A 13 THR HN . 25691 1 62 . 1 1 13 13 THR HA H 1 4.0900 . . 1 . . . A 13 THR HA . 25691 1 63 . 1 1 13 13 THR HB H 1 4.2800 . . 1 . . . A 13 THR HB . 25691 1 64 . 1 1 13 13 THR HG21 H 1 1.2810 . . 1 . . . A 13 THR HG21 . 25691 1 65 . 1 1 13 13 THR HG22 H 1 1.2810 . . 1 . . . A 13 THR HG22 . 25691 1 66 . 1 1 13 13 THR HG23 H 1 1.2810 . . 1 . . . A 13 THR HG23 . 25691 1 67 . 1 1 13 13 THR N N 15 118.0130 . . 1 . . . A 13 THR N . 25691 1 68 . 1 1 14 14 LYS H H 1 8.4530 . . 1 . . . A 14 LYS HN . 25691 1 69 . 1 1 14 14 LYS HA H 1 4.1610 . . 1 . . . A 14 LYS HA . 25691 1 70 . 1 1 14 14 LYS HB2 H 1 1.7730 . . 2 . . . A 14 LYS HB2 . 25691 1 71 . 1 1 14 14 LYS HB3 H 1 1.7730 . . 2 . . . A 14 LYS HB3 . 25691 1 72 . 1 1 14 14 LYS HG2 H 1 1.3900 . . 2 . . . A 14 LYS HG2 . 25691 1 73 . 1 1 14 14 LYS N N 15 119.9420 . . 1 . . . A 14 LYS N . 25691 1 74 . 1 1 15 15 VAL H H 1 7.2890 . . 1 . . . A 15 VAL HN . 25691 1 75 . 1 1 15 15 VAL HA H 1 3.8880 . . 1 . . . A 15 VAL HA . 25691 1 76 . 1 1 15 15 VAL HB H 1 2.0090 . . 1 . . . A 15 VAL HB . 25691 1 77 . 1 1 15 15 VAL HG21 H 1 0.9750 . . 2 . . . A 15 VAL HG21 . 25691 1 78 . 1 1 15 15 VAL HG22 H 1 0.9750 . . 2 . . . A 15 VAL HG22 . 25691 1 79 . 1 1 15 15 VAL HG23 H 1 0.9750 . . 2 . . . A 15 VAL HG23 . 25691 1 80 . 1 1 15 15 VAL N N 15 120.2120 . . 1 . . . A 15 VAL N . 25691 1 81 . 1 1 16 16 TYR H H 1 8.4150 . . 1 . . . A 16 TYR HN . 25691 1 82 . 1 1 16 16 TYR HA H 1 4.6830 . . 1 . . . A 16 TYR HA . 25691 1 83 . 1 1 16 16 TYR HB2 H 1 3.0240 . . 2 . . . A 16 TYR HB2 . 25691 1 84 . 1 1 16 16 TYR HB3 H 1 2.8410 . . 2 . . . A 16 TYR HB3 . 25691 1 85 . 1 1 16 16 TYR N N 15 126.8870 . . 1 . . . A 16 TYR N . 25691 1 86 . 1 1 17 17 CYS H H 1 8.6710 . . 1 . . . A 17 CYS HN . 25691 1 87 . 1 1 17 17 CYS HA H 1 4.9480 . . 1 . . . A 17 CYS HA . 25691 1 88 . 1 1 17 17 CYS HB2 H 1 3.2920 . . 2 . . . A 17 CYS HB2 . 25691 1 89 . 1 1 17 17 CYS HB3 H 1 2.6910 . . 2 . . . A 17 CYS HB3 . 25691 1 90 . 1 1 17 17 CYS N N 15 120.4740 . . 1 . . . A 17 CYS N . 25691 1 91 . 1 1 18 18 THR H H 1 8.3770 . . 1 . . . A 18 THR HN . 25691 1 92 . 1 1 18 18 THR HA H 1 4.6560 . . 1 . . . A 18 THR HA . 25691 1 93 . 1 1 18 18 THR HB H 1 4.5190 . . 1 . . . A 18 THR HB . 25691 1 94 . 1 1 18 18 THR HG21 H 1 1.3530 . . 1 . . . A 18 THR HG21 . 25691 1 95 . 1 1 18 18 THR HG22 H 1 1.3530 . . 1 . . . A 18 THR HG22 . 25691 1 96 . 1 1 18 18 THR HG23 H 1 1.3530 . . 1 . . . A 18 THR HG23 . 25691 1 97 . 1 1 18 18 THR N N 15 113.7660 . . 1 . . . A 18 THR N . 25691 1 98 . 1 1 19 19 ARG H H 1 8.3340 . . 1 . . . A 19 ARG HN . 25691 1 99 . 1 1 19 19 ARG HA H 1 4.3140 . . 1 . . . A 19 ARG HA . 25691 1 100 . 1 1 19 19 ARG HB2 H 1 2.0560 . . 2 . . . A 19 ARG HB2 . 25691 1 101 . 1 1 19 19 ARG HG2 H 1 1.6350 . . 2 . . . A 19 ARG HG2 . 25691 1 102 . 1 1 19 19 ARG HG3 H 1 1.6350 . . 2 . . . A 19 ARG HG3 . 25691 1 103 . 1 1 19 19 ARG HD2 H 1 3.1800 . . 2 . . . A 19 ARG HD2 . 25691 1 104 . 1 1 19 19 ARG HD3 H 1 3.1800 . . 2 . . . A 19 ARG HD3 . 25691 1 105 . 1 1 19 19 ARG N N 15 116.6210 . . 1 . . . A 19 ARG N . 25691 1 106 . 1 1 20 20 GLU H H 1 8.1850 . . 1 . . . A 20 GLU HN . 25691 1 107 . 1 1 20 20 GLU HA H 1 4.1110 . . 1 . . . A 20 GLU HA . 25691 1 108 . 1 1 20 20 GLU HB2 H 1 1.9900 . . 2 . . . A 20 GLU HB2 . 25691 1 109 . 1 1 20 20 GLU HB3 H 1 1.9900 . . 2 . . . A 20 GLU HB3 . 25691 1 110 . 1 1 20 20 GLU HG2 H 1 2.2990 . . 2 . . . A 20 GLU HG2 . 25691 1 111 . 1 1 20 20 GLU N N 15 121.8870 . . 1 . . . A 20 GLU N . 25691 1 112 . 1 1 21 21 SER H H 1 8.8590 . . 1 . . . A 21 SER HN . 25691 1 113 . 1 1 21 21 SER HA H 1 3.8580 . . 1 . . . A 21 SER HA . 25691 1 114 . 1 1 21 21 SER HB2 H 1 3.7360 . . 2 . . . A 21 SER HB2 . 25691 1 115 . 1 1 21 21 SER HB3 H 1 3.7360 . . 2 . . . A 21 SER HB3 . 25691 1 116 . 1 1 21 21 SER N N 15 118.5960 . . 1 . . . A 21 SER N . 25691 1 117 . 1 1 22 22 ASN H H 1 9.0450 . . 1 . . . A 22 ASN HN . 25691 1 118 . 1 1 22 22 ASN HA H 1 5.0190 . . 1 . . . A 22 ASN HA . 25691 1 119 . 1 1 22 22 ASN HB2 H 1 2.9230 . . 2 . . . A 22 ASN HB2 . 25691 1 120 . 1 1 22 22 ASN HB3 H 1 2.9230 . . 2 . . . A 22 ASN HB3 . 25691 1 121 . 1 1 22 22 ASN N N 15 122.8070 . . 1 . . . A 22 ASN N . 25691 1 122 . 1 1 24 24 HIS H H 1 9.0470 . . 1 . . . A 24 HIS HN . 25691 1 123 . 1 1 24 24 HIS HA H 1 4.1290 . . 1 . . . A 24 HIS HA . 25691 1 124 . 1 1 24 24 HIS HB2 H 1 2.3200 . . 2 . . . A 24 HIS HB2 . 25691 1 125 . 1 1 24 24 HIS HB3 H 1 2.0540 . . 2 . . . A 24 HIS HB3 . 25691 1 126 . 1 1 24 24 HIS N N 15 121.4610 . . 1 . . . A 24 HIS N . 25691 1 127 . 1 1 25 25 CYS H H 1 7.8740 . . 1 . . . A 25 CYS HN . 25691 1 128 . 1 1 25 25 CYS HA H 1 5.0960 . . 1 . . . A 25 CYS HA . 25691 1 129 . 1 1 25 25 CYS HB2 H 1 2.4660 . . 2 . . . A 25 CYS HB2 . 25691 1 130 . 1 1 25 25 CYS HB3 H 1 1.7830 . . 2 . . . A 25 CYS HB3 . 25691 1 131 . 1 1 25 25 CYS N N 15 122.3060 . . 1 . . . A 25 CYS N . 25691 1 132 . 1 1 26 26 GLY H H 1 9.4680 . . 1 . . . A 26 GLY HN . 25691 1 133 . 1 1 26 26 GLY HA2 H 1 4.4570 . . 2 . . . A 26 GLY HA2 . 25691 1 134 . 1 1 26 26 GLY HA3 H 1 4.4570 . . 2 . . . A 26 GLY HA3 . 25691 1 135 . 1 1 26 26 GLY N N 15 116.5610 . . 1 . . . A 26 GLY N . 25691 1 136 . 1 1 27 27 SER H H 1 9.4550 . . 1 . . . A 27 SER HN . 25691 1 137 . 1 1 27 27 SER HA H 1 3.9990 . . 1 . . . A 27 SER HA . 25691 1 138 . 1 1 27 27 SER N N 15 116.7050 . . 1 . . . A 27 SER N . 25691 1 139 . 1 1 28 28 ASP H H 1 8.8320 . . 1 . . . A 28 ASP HN . 25691 1 140 . 1 1 28 28 ASP HA H 1 4.4770 . . 1 . . . A 28 ASP HA . 25691 1 141 . 1 1 28 28 ASP HB2 H 1 3.0090 . . 2 . . . A 28 ASP HB2 . 25691 1 142 . 1 1 28 28 ASP HB3 H 1 2.6470 . . 2 . . . A 28 ASP HB3 . 25691 1 143 . 1 1 28 28 ASP N N 15 121.1840 . . 1 . . . A 28 ASP N . 25691 1 144 . 1 1 29 29 GLY H H 1 8.5510 . . 1 . . . A 29 GLY HN . 25691 1 145 . 1 1 29 29 GLY HA2 H 1 4.0750 . . 2 . . . A 29 GLY HA2 . 25691 1 146 . 1 1 29 29 GLY HA3 H 1 3.7370 . . 2 . . . A 29 GLY HA3 . 25691 1 147 . 1 1 29 29 GLY N N 15 109.7170 . . 1 . . . A 29 GLY N . 25691 1 148 . 1 1 30 30 GLN H H 1 7.7030 . . 1 . . . A 30 GLN HN . 25691 1 149 . 1 1 30 30 GLN HA H 1 4.2940 . . 1 . . . A 30 GLN HA . 25691 1 150 . 1 1 30 30 GLN HB2 H 1 1.7520 . . 2 . . . A 30 GLN HB2 . 25691 1 151 . 1 1 30 30 GLN HB3 H 1 1.5860 . . 2 . . . A 30 GLN HB3 . 25691 1 152 . 1 1 30 30 GLN HG2 H 1 1.9300 . . 2 . . . A 30 GLN HG2 . 25691 1 153 . 1 1 30 30 GLN HG3 H 1 1.9300 . . 2 . . . A 30 GLN HG3 . 25691 1 154 . 1 1 30 30 GLN N N 15 119.9190 . . 1 . . . A 30 GLN N . 25691 1 155 . 1 1 31 31 THR H H 1 8.3730 . . 1 . . . A 31 THR HN . 25691 1 156 . 1 1 31 31 THR HA H 1 4.6120 . . 1 . . . A 31 THR HA . 25691 1 157 . 1 1 31 31 THR HB H 1 3.9470 . . 1 . . . A 31 THR HB . 25691 1 158 . 1 1 31 31 THR HG21 H 1 1.0610 . . 1 . . . A 31 THR HG21 . 25691 1 159 . 1 1 31 31 THR HG22 H 1 1.0610 . . 1 . . . A 31 THR HG22 . 25691 1 160 . 1 1 31 31 THR HG23 H 1 1.0610 . . 1 . . . A 31 THR HG23 . 25691 1 161 . 1 1 31 31 THR N N 15 120.8520 . . 1 . . . A 31 THR N . 25691 1 162 . 1 1 32 32 TYR H H 1 9.4680 . . 1 . . . A 32 TYR HN . 25691 1 163 . 1 1 32 32 TYR HA H 1 4.4850 . . 1 . . . A 32 TYR HA . 25691 1 164 . 1 1 32 32 TYR HB2 H 1 2.8880 . . 2 . . . A 32 TYR HB2 . 25691 1 165 . 1 1 32 32 TYR HB3 H 1 2.7080 . . 2 . . . A 32 TYR HB3 . 25691 1 166 . 1 1 32 32 TYR N N 15 129.1070 . . 1 . . . A 32 TYR N . 25691 1 167 . 1 1 33 33 GLY H H 1 9.1920 . . 1 . . . A 33 GLY HN . 25691 1 168 . 1 1 33 33 GLY HA2 H 1 3.9240 . . 2 . . . A 33 GLY HA2 . 25691 1 169 . 1 1 33 33 GLY HA3 H 1 3.6610 . . 2 . . . A 33 GLY HA3 . 25691 1 170 . 1 1 33 33 GLY N N 15 109.0970 . . 1 . . . A 33 GLY N . 25691 1 171 . 1 1 34 34 ASN H H 1 7.3450 . . 1 . . . A 34 ASN HN . 25691 1 172 . 1 1 34 34 ASN HA H 1 5.0640 . . 1 . . . A 34 ASN HA . 25691 1 173 . 1 1 34 34 ASN HB2 H 1 3.0420 . . 2 . . . A 34 ASN HB2 . 25691 1 174 . 1 1 34 34 ASN HB3 H 1 3.5100 . . 2 . . . A 34 ASN HB3 . 25691 1 175 . 1 1 34 34 ASN N N 15 109.9420 . . 1 . . . A 34 ASN N . 25691 1 176 . 1 1 35 35 LYS H H 1 8.7360 . . 1 . . . A 35 LYS HN . 25691 1 177 . 1 1 35 35 LYS HA H 1 3.0290 . . 1 . . . A 35 LYS HA . 25691 1 178 . 1 1 35 35 LYS HB2 H 1 1.7220 . . 2 . . . A 35 LYS HB2 . 25691 1 179 . 1 1 35 35 LYS HB3 H 1 1.7220 . . 2 . . . A 35 LYS HB3 . 25691 1 180 . 1 1 35 35 LYS N N 15 119.1280 . . 1 . . . A 35 LYS N . 25691 1 181 . 1 1 36 36 CYS H H 1 7.9580 . . 1 . . . A 36 CYS HN . 25691 1 182 . 1 1 36 36 CYS HA H 1 2.5690 . . 1 . . . A 36 CYS HA . 25691 1 183 . 1 1 36 36 CYS HB2 H 1 2.1380 . . 2 . . . A 36 CYS HB2 . 25691 1 184 . 1 1 36 36 CYS HB3 H 1 2.7980 . . 2 . . . A 36 CYS HB3 . 25691 1 185 . 1 1 36 36 CYS N N 15 119.7990 . . 1 . . . A 36 CYS N . 25691 1 186 . 1 1 37 37 ALA H H 1 8.4820 . . 1 . . . A 37 ALA HN . 25691 1 187 . 1 1 37 37 ALA HA H 1 3.8790 . . 1 . . . A 37 ALA HA . 25691 1 188 . 1 1 37 37 ALA HB1 H 1 1.5260 . . 1 . . . A 37 ALA HB1 . 25691 1 189 . 1 1 37 37 ALA HB2 H 1 1.5260 . . 1 . . . A 37 ALA HB2 . 25691 1 190 . 1 1 37 37 ALA HB3 H 1 1.5260 . . 1 . . . A 37 ALA HB3 . 25691 1 191 . 1 1 37 37 ALA N N 15 122.3560 . . 1 . . . A 37 ALA N . 25691 1 192 . 1 1 38 38 PHE H H 1 7.9990 . . 1 . . . A 38 PHE HN . 25691 1 193 . 1 1 38 38 PHE HA H 1 3.5880 . . 1 . . . A 38 PHE HA . 25691 1 194 . 1 1 38 38 PHE HB2 H 1 2.7230 . . 2 . . . A 38 PHE HB2 . 25691 1 195 . 1 1 38 38 PHE HB3 H 1 2.7230 . . 2 . . . A 38 PHE HB3 . 25691 1 196 . 1 1 38 38 PHE N N 15 119.3150 . . 1 . . . A 38 PHE N . 25691 1 197 . 1 1 39 39 CYS H H 1 8.8070 . . 1 . . . A 39 CYS HN . 25691 1 198 . 1 1 39 39 CYS HA H 1 3.9860 . . 1 . . . A 39 CYS HA . 25691 1 199 . 1 1 39 39 CYS HB2 H 1 2.8770 . . 2 . . . A 39 CYS HB2 . 25691 1 200 . 1 1 39 39 CYS HB3 H 1 2.6990 . . 2 . . . A 39 CYS HB3 . 25691 1 201 . 1 1 39 39 CYS N N 15 117.5110 . . 1 . . . A 39 CYS N . 25691 1 202 . 1 1 40 40 LYS H H 1 8.5270 . . 1 . . . A 40 LYS HN . 25691 1 203 . 1 1 40 40 LYS HA H 1 3.8540 . . 1 . . . A 40 LYS HA . 25691 1 204 . 1 1 40 40 LYS HB2 H 1 1.9110 . . 2 . . . A 40 LYS HB2 . 25691 1 205 . 1 1 40 40 LYS HB3 H 1 1.9110 . . 2 . . . A 40 LYS HB3 . 25691 1 206 . 1 1 40 40 LYS HG2 H 1 1.5680 . . 2 . . . A 40 LYS HG2 . 25691 1 207 . 1 1 40 40 LYS HD2 H 1 1.7160 . . 2 . . . A 40 LYS HD2 . 25691 1 208 . 1 1 40 40 LYS HD3 H 1 1.7160 . . 2 . . . A 40 LYS HD3 . 25691 1 209 . 1 1 40 40 LYS N N 15 119.4650 . . 1 . . . A 40 LYS N . 25691 1 210 . 1 1 41 41 ALA H H 1 7.3330 . . 1 . . . A 41 ALA HN . 25691 1 211 . 1 1 41 41 ALA HA H 1 4.0520 . . 1 . . . A 41 ALA HA . 25691 1 212 . 1 1 41 41 ALA HB1 H 1 1.1580 . . 1 . . . A 41 ALA HB1 . 25691 1 213 . 1 1 41 41 ALA HB2 H 1 1.1580 . . 1 . . . A 41 ALA HB2 . 25691 1 214 . 1 1 41 41 ALA HB3 H 1 1.1580 . . 1 . . . A 41 ALA HB3 . 25691 1 215 . 1 1 41 41 ALA N N 15 123.0830 . . 1 . . . A 41 ALA N . 25691 1 216 . 1 1 42 42 ILE H H 1 7.9810 . . 1 . . . A 42 ILE HN . 25691 1 217 . 1 1 42 42 ILE HA H 1 3.2100 . . 1 . . . A 42 ILE HA . 25691 1 218 . 1 1 42 42 ILE HB H 1 1.7580 . . 1 . . . A 42 ILE HB . 25691 1 219 . 1 1 42 42 ILE HG12 H 1 0.5000 . . 2 . . . A 42 ILE HG12 . 25691 1 220 . 1 1 42 42 ILE HG21 H 1 0.6380 . . 1 . . . A 42 ILE HG21 . 25691 1 221 . 1 1 42 42 ILE HG22 H 1 0.8010 . . 2 . . . A 42 ILE HG22 . 25691 1 222 . 1 1 42 42 ILE HG23 H 1 0.8010 . . 2 . . . A 42 ILE HG23 . 25691 1 223 . 1 1 42 42 ILE HD11 H 1 0.2300 . . 1 . . . A 42 ILE HD11 . 25691 1 224 . 1 1 42 42 ILE HD12 H 1 0.2300 . . 1 . . . A 42 ILE HD12 . 25691 1 225 . 1 1 42 42 ILE HD13 H 1 0.2300 . . 1 . . . A 42 ILE HD13 . 25691 1 226 . 1 1 42 42 ILE N N 15 120.8320 . . 1 . . . A 42 ILE N . 25691 1 227 . 1 1 43 43 VAL H H 1 7.8160 . . 1 . . . A 43 VAL HN . 25691 1 228 . 1 1 43 43 VAL HA H 1 3.6900 . . 1 . . . A 43 VAL HA . 25691 1 229 . 1 1 43 43 VAL HB H 1 2.0640 . . 1 . . . A 43 VAL HB . 25691 1 230 . 1 1 43 43 VAL HG21 H 1 0.9920 . . 2 . . . A 43 VAL HG21 . 25691 1 231 . 1 1 43 43 VAL HG22 H 1 0.9920 . . 2 . . . A 43 VAL HG22 . 25691 1 232 . 1 1 43 43 VAL HG23 H 1 0.9920 . . 2 . . . A 43 VAL HG23 . 25691 1 233 . 1 1 43 43 VAL N N 15 121.3410 . . 1 . . . A 43 VAL N . 25691 1 234 . 1 1 44 44 LYS H H 1 8.1300 . . 1 . . . A 44 LYS HN . 25691 1 235 . 1 1 44 44 LYS HA H 1 4.0740 . . 1 . . . A 44 LYS HA . 25691 1 236 . 1 1 44 44 LYS HB2 H 1 1.9070 . . 2 . . . A 44 LYS HB2 . 25691 1 237 . 1 1 44 44 LYS HB3 H 1 1.9070 . . 2 . . . A 44 LYS HB3 . 25691 1 238 . 1 1 44 44 LYS HG2 H 1 1.5050 . . 2 . . . A 44 LYS HG2 . 25691 1 239 . 1 1 44 44 LYS HD2 H 1 1.6800 . . 2 . . . A 44 LYS HD2 . 25691 1 240 . 1 1 44 44 LYS HD3 H 1 1.6800 . . 2 . . . A 44 LYS HD3 . 25691 1 241 . 1 1 44 44 LYS N N 15 122.2020 . . 1 . . . A 44 LYS N . 25691 1 242 . 1 1 45 45 SER H H 1 7.8630 . . 1 . . . A 45 SER HN . 25691 1 243 . 1 1 45 45 SER HA H 1 4.4750 . . 1 . . . A 45 SER HA . 25691 1 244 . 1 1 45 45 SER N N 15 111.5170 . . 1 . . . A 45 SER N . 25691 1 245 . 1 1 46 46 GLY H H 1 8.1050 . . 1 . . . A 46 GLY HN . 25691 1 246 . 1 1 46 46 GLY HA2 H 1 3.9490 . . 2 . . . A 46 GLY HA2 . 25691 1 247 . 1 1 46 46 GLY HA3 H 1 3.9490 . . 2 . . . A 46 GLY HA3 . 25691 1 248 . 1 1 46 46 GLY N N 15 112.1390 . . 1 . . . A 46 GLY N . 25691 1 249 . 1 1 47 47 GLY H H 1 8.1550 . . 1 . . . A 47 GLY HN . 25691 1 250 . 1 1 47 47 GLY HA2 H 1 4.1300 . . 2 . . . A 47 GLY HA2 . 25691 1 251 . 1 1 47 47 GLY HA3 H 1 3.4370 . . 2 . . . A 47 GLY HA3 . 25691 1 252 . 1 1 47 47 GLY N N 15 105.5130 . . 1 . . . A 47 GLY N . 25691 1 253 . 1 1 48 48 LYS H H 1 7.2910 . . 1 . . . A 48 LYS HN . 25691 1 254 . 1 1 48 48 LYS HA H 1 4.1470 . . 1 . . . A 48 LYS HA . 25691 1 255 . 1 1 48 48 LYS HB2 H 1 1.8930 . . 2 . . . A 48 LYS HB2 . 25691 1 256 . 1 1 48 48 LYS HB3 H 1 1.6780 . . 2 . . . A 48 LYS HB3 . 25691 1 257 . 1 1 48 48 LYS HG2 H 1 1.3680 . . 2 . . . A 48 LYS HG2 . 25691 1 258 . 1 1 48 48 LYS HD2 H 1 1.5230 . . 2 . . . A 48 LYS HD2 . 25691 1 259 . 1 1 48 48 LYS HD3 H 1 1.5230 . . 2 . . . A 48 LYS HD3 . 25691 1 260 . 1 1 48 48 LYS HE2 H 1 3.8500 . . 2 . . . A 48 LYS HE2 . 25691 1 261 . 1 1 48 48 LYS HE3 H 1 3.8500 . . 2 . . . A 48 LYS HE3 . 25691 1 262 . 1 1 48 48 LYS N N 15 118.9180 . . 1 . . . A 48 LYS N . 25691 1 263 . 1 1 49 49 ILE H H 1 7.0530 . . 1 . . . A 49 ILE HN . 25691 1 264 . 1 1 49 49 ILE HA H 1 3.9630 . . 1 . . . A 49 ILE HA . 25691 1 265 . 1 1 49 49 ILE HB H 1 1.2710 . . 1 . . . A 49 ILE HB . 25691 1 266 . 1 1 49 49 ILE HG12 H 1 1.4450 . . 2 . . . A 49 ILE HG12 . 25691 1 267 . 1 1 49 49 ILE HG21 H 1 0.8610 . . 1 . . . A 49 ILE HG21 . 25691 1 268 . 1 1 49 49 ILE HG22 H 1 1.4450 . . 2 . . . A 49 ILE HG22 . 25691 1 269 . 1 1 49 49 ILE HG23 H 1 1.4450 . . 2 . . . A 49 ILE HG23 . 25691 1 270 . 1 1 49 49 ILE HD11 H 1 0.7620 . . 1 . . . A 49 ILE HD11 . 25691 1 271 . 1 1 49 49 ILE HD12 H 1 0.7620 . . 1 . . . A 49 ILE HD12 . 25691 1 272 . 1 1 49 49 ILE HD13 H 1 0.7620 . . 1 . . . A 49 ILE HD13 . 25691 1 273 . 1 1 49 49 ILE N N 15 118.0740 . . 1 . . . A 49 ILE N . 25691 1 274 . 1 1 50 50 SER H H 1 8.8190 . . 1 . . . A 50 SER HN . 25691 1 275 . 1 1 50 50 SER HA H 1 4.6770 . . 1 . . . A 50 SER HA . 25691 1 276 . 1 1 50 50 SER HB2 H 1 3.7370 . . 2 . . . A 50 SER HB2 . 25691 1 277 . 1 1 50 50 SER HB3 H 1 4.0020 . . 2 . . . A 50 SER HB3 . 25691 1 278 . 1 1 50 50 SER N N 15 118.5670 . . 1 . . . A 50 SER N . 25691 1 279 . 1 1 51 51 LEU H H 1 9.1080 . . 1 . . . A 51 LEU HN . 25691 1 280 . 1 1 51 51 LEU HA H 1 4.3360 . . 1 . . . A 51 LEU HA . 25691 1 281 . 1 1 51 51 LEU HB2 H 1 2.0030 . . 2 . . . A 51 LEU HB2 . 25691 1 282 . 1 1 51 51 LEU HB3 H 1 1.3180 . . 2 . . . A 51 LEU HB3 . 25691 1 283 . 1 1 51 51 LEU HG H 1 0.9510 . . 1 . . . A 51 LEU HG . 25691 1 284 . 1 1 51 51 LEU HD11 H 1 0.2940 . . 2 . . . A 51 LEU HD11 . 25691 1 285 . 1 1 51 51 LEU HD12 H 1 0.2940 . . 2 . . . A 51 LEU HD12 . 25691 1 286 . 1 1 51 51 LEU HD13 H 1 0.2940 . . 2 . . . A 51 LEU HD13 . 25691 1 287 . 1 1 51 51 LEU HD21 H 1 0.6950 . . 2 . . . A 51 LEU HD21 . 25691 1 288 . 1 1 51 51 LEU HD22 H 1 0.6950 . . 2 . . . A 51 LEU HD22 . 25691 1 289 . 1 1 51 51 LEU HD23 H 1 0.6950 . . 2 . . . A 51 LEU HD23 . 25691 1 290 . 1 1 51 51 LEU N N 15 121.9240 . . 1 . . . A 51 LEU N . 25691 1 291 . 1 1 52 52 LYS H H 1 9.2130 . . 1 . . . A 52 LYS HN . 25691 1 292 . 1 1 52 52 LYS HA H 1 4.3150 . . 1 . . . A 52 LYS HA . 25691 1 293 . 1 1 52 52 LYS HB2 H 1 1.4270 . . 2 . . . A 52 LYS HB2 . 25691 1 294 . 1 1 52 52 LYS HB3 H 1 1.4270 . . 2 . . . A 52 LYS HB3 . 25691 1 295 . 1 1 52 52 LYS HG2 H 1 1.1960 . . 2 . . . A 52 LYS HG2 . 25691 1 296 . 1 1 52 52 LYS HD2 H 1 1.7150 . . 2 . . . A 52 LYS HD2 . 25691 1 297 . 1 1 52 52 LYS HD3 H 1 1.7150 . . 2 . . . A 52 LYS HD3 . 25691 1 298 . 1 1 52 52 LYS N N 15 131.8590 . . 1 . . . A 52 LYS N . 25691 1 299 . 1 1 53 53 HIS H H 1 7.1090 . . 1 . . . A 53 HIS HN . 25691 1 300 . 1 1 53 53 HIS HA H 1 4.8800 . . 1 . . . A 53 HIS HA . 25691 1 301 . 1 1 53 53 HIS HB2 H 1 3.7500 . . 2 . . . A 53 HIS HB2 . 25691 1 302 . 1 1 53 53 HIS HB3 H 1 3.1120 . . 2 . . . A 53 HIS HB3 . 25691 1 303 . 1 1 53 53 HIS N N 15 107.3670 . . 1 . . . A 53 HIS N . 25691 1 304 . 1 1 55 55 GLY H H 1 7.8930 . . 1 . . . A 55 GLY HN . 25691 1 305 . 1 1 55 55 GLY HA2 H 1 4.4080 . . 2 . . . A 55 GLY HA2 . 25691 1 306 . 1 1 55 55 GLY HA3 H 1 3.4580 . . 2 . . . A 55 GLY HA3 . 25691 1 307 . 1 1 55 55 GLY N N 15 114.1040 . . 1 . . . A 55 GLY N . 25691 1 308 . 1 1 56 56 LYS H H 1 7.9600 . . 1 . . . A 56 LYS HN . 25691 1 309 . 1 1 56 56 LYS HA H 1 3.9780 . . 1 . . . A 56 LYS HA . 25691 1 310 . 1 1 56 56 LYS HB2 H 1 1.7310 . . 2 . . . A 56 LYS HB2 . 25691 1 311 . 1 1 56 56 LYS HB3 H 1 1.7310 . . 2 . . . A 56 LYS HB3 . 25691 1 312 . 1 1 56 56 LYS HG2 H 1 1.3990 . . 2 . . . A 56 LYS HG2 . 25691 1 313 . 1 1 56 56 LYS N N 15 113.7930 . . 1 . . . A 56 LYS N . 25691 1 314 . 1 1 57 57 CYS H H 1 8.1490 . . 1 . . . A 57 CYS HN . 25691 1 315 . 1 1 57 57 CYS HA H 1 4.3660 . . 1 . . . A 57 CYS HA . 25691 1 316 . 1 1 57 57 CYS HB2 H 1 3.0870 . . 2 . . . A 57 CYS HB2 . 25691 1 317 . 1 1 57 57 CYS HB3 H 1 2.5060 . . 2 . . . A 57 CYS HB3 . 25691 1 318 . 1 1 57 57 CYS N N 15 124.4070 . . 1 . . . A 57 CYS N . 25691 1 stop_ save_