data_26321 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 26321 _Entry.Title ; Backbone resonance assignment of a LysM domain of a chitinase-A from Equisetum arvense ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-10-05 _Entry.Accession_date 2021-10-19 _Entry.Last_release_date 2021-10-19 _Entry.Original_release_date 2021-10-19 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Yoshihito Kitaoku . . . 0000-0002-6411-0394 26321 2 Takayuki Ohnuma . . . 0000-0002-6882-1716 26321 3 Tamo Fukamizo . . . 0000-0002-4713-0246 26321 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Department of Advanced Bioscience, Kindai University' . 26321 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26321 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 146 26321 '15N chemical shifts' 48 26321 '1H chemical shifts' 48 26321 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 . . 2022-06-16 . original BMRB . 26321 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5bum 'Crystal structure of the identical protein.' 26321 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 26321 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35696910 _Citation.DOI 10.1016/j.plantsci.2022.111310 _Citation.Full_citation . _Citation.Title ; Structure, mechanism, and phylogeny of LysM-chitinase conjugates specifically found in fern plants. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Plant Sci.' _Citation.Journal_name_full 'Plant science : an international journal of experimental plant biology' _Citation.Journal_volume 321 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 0168-9452 _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 111310 _Citation.Page_last . _Citation.Year 2022 _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 Yoshihito Kitaoku . . . . 26321 1 2 Toki Taira . . . . 26321 1 3 Tomoyuki Numata . . . . 26321 1 4 Takayuki Ohnuma . . . . 26321 1 5 Tamo Fukamizo . . . . 26321 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'LysM, chitinase, GH18' 26321 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 26321 _Assembly.ID 1 _Assembly.Name LysM _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 LysM 1 $entity_1 . . yes native no no . . . 26321 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 entity_1 1 CYS 2 2 SG . 1 entity_1 1 CYS 47 47 SG . . . 2 CYS . . . . 47 CYS . 26321 1 2 disulfide single . 1 entity_1 1 CYS 14 14 SG . 1 entity_1 1 CYS 37 37 SG . . . 14 CYS . . . . 37 CYS . 26321 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 26321 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name LysM _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 ; ACTSYYTVKSGDICYNIAQT YGIDVATLQSYNPGLQCDNL QIGQQLCVAD ; _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 50 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Chitin-binding domain' 26321 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 1 ALA . 26321 1 2 2 CYS . 26321 1 3 3 THR . 26321 1 4 4 SER . 26321 1 5 5 TYR . 26321 1 6 6 TYR . 26321 1 7 7 THR . 26321 1 8 8 VAL . 26321 1 9 9 LYS . 26321 1 10 10 SER . 26321 1 11 11 GLY . 26321 1 12 12 ASP . 26321 1 13 13 ILE . 26321 1 14 14 CYS . 26321 1 15 15 TYR . 26321 1 16 16 ASN . 26321 1 17 17 ILE . 26321 1 18 18 ALA . 26321 1 19 19 GLN . 26321 1 20 20 THR . 26321 1 21 21 TYR . 26321 1 22 22 GLY . 26321 1 23 23 ILE . 26321 1 24 24 ASP . 26321 1 25 25 VAL . 26321 1 26 26 ALA . 26321 1 27 27 THR . 26321 1 28 28 LEU . 26321 1 29 29 GLN . 26321 1 30 30 SER . 26321 1 31 31 TYR . 26321 1 32 32 ASN . 26321 1 33 33 PRO . 26321 1 34 34 GLY . 26321 1 35 35 LEU . 26321 1 36 36 GLN . 26321 1 37 37 CYS . 26321 1 38 38 ASP . 26321 1 39 39 ASN . 26321 1 40 40 LEU . 26321 1 41 41 GLN . 26321 1 42 42 ILE . 26321 1 43 43 GLY . 26321 1 44 44 GLN . 26321 1 45 45 GLN . 26321 1 46 46 LEU . 26321 1 47 47 CYS . 26321 1 48 48 VAL . 26321 1 49 49 ALA . 26321 1 50 50 ASP . 26321 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 26321 1 . CYS 2 2 26321 1 . THR 3 3 26321 1 . SER 4 4 26321 1 . TYR 5 5 26321 1 . TYR 6 6 26321 1 . THR 7 7 26321 1 . VAL 8 8 26321 1 . LYS 9 9 26321 1 . SER 10 10 26321 1 . GLY 11 11 26321 1 . ASP 12 12 26321 1 . ILE 13 13 26321 1 . CYS 14 14 26321 1 . TYR 15 15 26321 1 . ASN 16 16 26321 1 . ILE 17 17 26321 1 . ALA 18 18 26321 1 . GLN 19 19 26321 1 . THR 20 20 26321 1 . TYR 21 21 26321 1 . GLY 22 22 26321 1 . ILE 23 23 26321 1 . ASP 24 24 26321 1 . VAL 25 25 26321 1 . ALA 26 26 26321 1 . THR 27 27 26321 1 . LEU 28 28 26321 1 . GLN 29 29 26321 1 . SER 30 30 26321 1 . TYR 31 31 26321 1 . ASN 32 32 26321 1 . PRO 33 33 26321 1 . GLY 34 34 26321 1 . LEU 35 35 26321 1 . GLN 36 36 26321 1 . CYS 37 37 26321 1 . ASP 38 38 26321 1 . ASN 39 39 26321 1 . LEU 40 40 26321 1 . GLN 41 41 26321 1 . ILE 42 42 26321 1 . GLY 43 43 26321 1 . GLN 44 44 26321 1 . GLN 45 45 26321 1 . LEU 46 46 26321 1 . CYS 47 47 26321 1 . VAL 48 48 26321 1 . ALA 49 49 26321 1 . ASP 50 50 26321 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 26321 _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_1 . 3258 organism . 'Equisetum arvense' . . . Eukaryota Viridiplantae Equisetum arvense . . . . . . . . . . . . . 26321 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 26321 _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_1 . 'recombinant technology' 'Escherichia coli' . . 469008 Escherichia coli 'Rosetta-gami (DE3)' . . plasmid . . pETBlue-1 . . . 26321 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26321 _Sample.ID 1 _Sample.Name 'EaChiA LysM' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 LysM '[U-99% 13C; U-99% 15N]' 1 $assembly_1 1 $entity_1 . protein 151 . . uM . . . . 26321 1 2 'sodium acetate' 'natural abundance' . . . . . buffer 20 . . mM . . . . 26321 1 3 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 26321 1 4 D2O U-2H . . . . . solvent 10 . . % . . . . 26321 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 26321 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'General condition' _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' 20 . mM 26321 1 pH 5 . pH 26321 1 pressure 1 . atm 26321 1 temperature 298 . K 26321 1 stop_ save_ ############################ # Computer software used # ############################ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 26321 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 26321 1 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 26321 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 26321 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 26321 _Software.ID 3 _Software.Type . _Software.Name NMRDraw _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 26321 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 26321 _Software.ID 4 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 26321 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 26321 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker AVANCE 500 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 26321 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' yes no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 26321 1 2 '3D HNCO' yes no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 26321 1 3 '3D HN(CO)CA' yes no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 26321 1 4 '3D HNCACB' yes no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 26321 1 5 '3D CBCA(CO)NH' yes no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 26321 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Experiment_name _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 '2D 1H-15N HSQC' HSQC . 'NMR experiment directory' . . 26321 1 2 '3D HNCO' HNCO . 'NMR experiment directory' . . 26321 1 3 '3D HN(CO)CA' HNCACO . 'NMR experiment directory' . . 26321 1 4 '3D HNCACB' HNCACB . 'NMR experiment directory' . . 26321 1 5 '3D CBCA(CO)NH' CBCACONH . 'NMR experiment directory' . . 26321 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 26321 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name H2O _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 C 13 water protons . . . . ppm 4.7 internal indirect 0.251449530 . . . . . 26321 1 H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . 26321 1 N 15 water protons . . . . ppm 4.7 internal indirect 0.101329118 . . . . . 26321 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 26321 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name EaLysM_backbone_NMR_STAR _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' 1 $sample_1 isotropic 26321 1 2 '3D HNCO' 1 $sample_1 isotropic 26321 1 3 '3D HN(CO)CA' 1 $sample_1 isotropic 26321 1 4 '3D HNCACB' 1 $sample_1 isotropic 26321 1 5 '3D CBCA(CO)NH' 1 $sample_1 isotropic 26321 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 4 $software_4 . . 26321 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 1 1 ALA C C 13 172.437 0.000 . 1 . . . . . 1 A CO . 26321 1 2 . 1 . 1 1 1 ALA CA C 13 51.488 0.000 . 1 . . . . . 1 A CA . 26321 1 3 . 1 . 1 1 1 ALA CB C 13 19.001 0.000 . 1 . . . . . 1 A CB . 26321 1 4 . 1 . 1 2 2 CYS H H 1 8.541 0.003 . 1 . . . . . 2 C HN . 26321 1 5 . 1 . 1 2 2 CYS C C 13 175.917 0.006 . 1 . . . . . 2 C CO . 26321 1 6 . 1 . 1 2 2 CYS CA C 13 58.255 0.052 . 1 . . . . . 2 C CA . 26321 1 7 . 1 . 1 2 2 CYS CB C 13 44.745 0.047 . 1 . . . . . 2 C CB . 26321 1 8 . 1 . 1 2 2 CYS N N 15 119.211 0.015 . 1 . . . . . 2 C N . 26321 1 9 . 1 . 1 3 3 THR H H 1 8.768 0.002 . 1 . . . . . 3 T HN . 26321 1 10 . 1 . 1 3 3 THR C C 13 174.824 0.004 . 1 . . . . . 3 T CO . 26321 1 11 . 1 . 1 3 3 THR CA C 13 61.872 0.086 . 1 . . . . . 3 T CA . 26321 1 12 . 1 . 1 3 3 THR CB C 13 69.849 0.026 . 1 . . . . . 3 T CB . 26321 1 13 . 1 . 1 3 3 THR N N 15 118.432 0.029 . 1 . . . . . 3 T N . 26321 1 14 . 1 . 1 4 4 SER H H 1 7.306 0.003 . 1 . . . . . 4 S HN . 26321 1 15 . 1 . 1 4 4 SER C C 13 171.603 0.016 . 1 . . . . . 4 S CO . 26321 1 16 . 1 . 1 4 4 SER CA C 13 58.599 0.027 . 1 . . . . . 4 S CA . 26321 1 17 . 1 . 1 4 4 SER CB C 13 65.577 0.043 . 1 . . . . . 4 S CB . 26321 1 18 . 1 . 1 4 4 SER N N 15 116.817 0.013 . 1 . . . . . 4 S N . 26321 1 19 . 1 . 1 5 5 TYR H H 1 8.749 0.007 . 1 . . . . . 5 Y HN . 26321 1 20 . 1 . 1 5 5 TYR C C 13 174.658 0.005 . 1 . . . . . 5 Y CO . 26321 1 21 . 1 . 1 5 5 TYR CA C 13 57.085 0.003 . 1 . . . . . 5 Y CA . 26321 1 22 . 1 . 1 5 5 TYR CB C 13 42.326 0.001 . 1 . . . . . 5 Y CB . 26321 1 23 . 1 . 1 5 5 TYR N N 15 124.658 0.006 . 1 . . . . . 5 Y N . 26321 1 24 . 1 . 1 6 6 TYR H H 1 9.445 0.002 . 1 . . . . . 6 Y HN . 26321 1 25 . 1 . 1 6 6 TYR C C 13 173.516 0.034 . 1 . . . . . 6 Y CO . 26321 1 26 . 1 . 1 6 6 TYR CA C 13 57.172 0.043 . 1 . . . . . 6 Y CA . 26321 1 27 . 1 . 1 6 6 TYR CB C 13 43.534 0.051 . 1 . . . . . 6 Y CB . 26321 1 28 . 1 . 1 6 6 TYR N N 15 124.123 0.011 . 1 . . . . . 6 Y N . 26321 1 29 . 1 . 1 7 7 THR H H 1 7.440 0.002 . 1 . . . . . 7 T HN . 26321 1 30 . 1 . 1 7 7 THR C C 13 172.026 0.021 . 1 . . . . . 7 T CO . 26321 1 31 . 1 . 1 7 7 THR CA C 13 61.502 0.047 . 1 . . . . . 7 T CA . 26321 1 32 . 1 . 1 7 7 THR CB C 13 68.796 0.009 . 1 . . . . . 7 T CB . 26321 1 33 . 1 . 1 7 7 THR N N 15 124.596 0.008 . 1 . . . . . 7 T N . 26321 1 34 . 1 . 1 8 8 VAL H H 1 8.539 0.004 . 1 . . . . . 8 V HN . 26321 1 35 . 1 . 1 8 8 VAL C C 13 176.389 0.000 . 1 . . . . . 8 V CO . 26321 1 36 . 1 . 1 8 8 VAL CA C 13 64.529 0.050 . 1 . . . . . 8 V CA . 26321 1 37 . 1 . 1 8 8 VAL CB C 13 31.806 0.031 . 1 . . . . . 8 V CB . 26321 1 38 . 1 . 1 8 8 VAL N N 15 126.024 0.008 . 1 . . . . . 8 V N . 26321 1 39 . 1 . 1 9 9 LYS H H 1 9.293 0.003 . 1 . . . . . 9 K HN . 26321 1 40 . 1 . 1 9 9 LYS C C 13 175.629 0.029 . 1 . . . . . 9 K CO . 26321 1 41 . 1 . 1 9 9 LYS CA C 13 53.915 0.026 . 1 . . . . . 9 K CA . 26321 1 42 . 1 . 1 9 9 LYS CB C 13 35.461 0.056 . 1 . . . . . 9 K CB . 26321 1 43 . 1 . 1 9 9 LYS N N 15 130.471 0.014 . 1 . . . . . 9 K N . 26321 1 44 . 1 . 1 10 10 SER H H 1 8.576 0.003 . 1 . . . . . 10 S HN . 26321 1 45 . 1 . 1 10 10 SER C C 13 176.053 0.000 . 1 . . . . . 10 S CO . 26321 1 46 . 1 . 1 10 10 SER CA C 13 59.828 0.062 . 1 . . . . . 10 S CA . 26321 1 47 . 1 . 1 10 10 SER CB C 13 62.612 0.014 . 1 . . . . . 10 S CB . 26321 1 48 . 1 . 1 10 10 SER N N 15 114.533 0.011 . 1 . . . . . 10 S N . 26321 1 49 . 1 . 1 11 11 GLY H H 1 8.941 0.004 . 1 . . . . . 11 G HN . 26321 1 50 . 1 . 1 11 11 GLY C C 13 174.590 0.036 . 1 . . . . . 11 G CO . 26321 1 51 . 1 . 1 11 11 GLY CA C 13 44.974 0.036 . 1 . . . . . 11 G CA . 26321 1 52 . 1 . 1 11 11 GLY N N 15 115.989 0.010 . 1 . . . . . 11 G N . 26321 1 53 . 1 . 1 12 12 ASP H H 1 7.692 0.003 . 1 . . . . . 12 D HN . 26321 1 54 . 1 . 1 12 12 ASP C C 13 175.681 0.012 . 1 . . . . . 12 D CO . 26321 1 55 . 1 . 1 12 12 ASP CA C 13 55.265 0.009 . 1 . . . . . 12 D CA . 26321 1 56 . 1 . 1 12 12 ASP CB C 13 41.925 0.082 . 1 . . . . . 12 D CB . 26321 1 57 . 1 . 1 12 12 ASP N N 15 120.790 0.011 . 1 . . . . . 12 D N . 26321 1 58 . 1 . 1 13 13 ILE H H 1 7.709 0.002 . 1 . . . . . 13 I HN . 26321 1 59 . 1 . 1 13 13 ILE C C 13 176.936 0.012 . 1 . . . . . 13 I CO . 26321 1 60 . 1 . 1 13 13 ILE CA C 13 58.824 0.037 . 1 . . . . . 13 I CA . 26321 1 61 . 1 . 1 13 13 ILE CB C 13 41.846 0.040 . 1 . . . . . 13 I CB . 26321 1 62 . 1 . 1 13 13 ILE N N 15 112.526 0.008 . 1 . . . . . 13 I N . 26321 1 63 . 1 . 1 14 14 CYS H H 1 10.034 0.003 . 1 . . . . . 14 C HN . 26321 1 64 . 1 . 1 14 14 CYS C C 13 175.359 0.017 . 1 . . . . . 14 C CO . 26321 1 65 . 1 . 1 14 14 CYS CA C 13 59.711 0.004 . 1 . . . . . 14 C CA . 26321 1 66 . 1 . 1 14 14 CYS CB C 13 40.590 0.031 . 1 . . . . . 14 C CB . 26321 1 67 . 1 . 1 14 14 CYS N N 15 123.107 0.019 . 1 . . . . . 14 C N . 26321 1 68 . 1 . 1 15 15 TYR H H 1 8.993 0.004 . 1 . . . . . 15 Y HN . 26321 1 69 . 1 . 1 15 15 TYR C C 13 176.248 0.005 . 1 . . . . . 15 Y CO . 26321 1 70 . 1 . 1 15 15 TYR CA C 13 62.295 0.042 . 1 . . . . . 15 Y CA . 26321 1 71 . 1 . 1 15 15 TYR CB C 13 38.735 0.053 . 1 . . . . . 15 Y CB . 26321 1 72 . 1 . 1 15 15 TYR N N 15 116.668 0.020 . 1 . . . . . 15 Y N . 26321 1 73 . 1 . 1 16 16 ASN H H 1 6.720 0.004 . 1 . . . . . 16 N HN . 26321 1 74 . 1 . 1 16 16 ASN C C 13 177.632 0.025 . 1 . . . . . 16 N CO . 26321 1 75 . 1 . 1 16 16 ASN CA C 13 55.578 0.043 . 1 . . . . . 16 N CA . 26321 1 76 . 1 . 1 16 16 ASN CB C 13 37.571 0.031 . 1 . . . . . 16 N CB . 26321 1 77 . 1 . 1 16 16 ASN N N 15 114.896 0.009 . 1 . . . . . 16 N N . 26321 1 78 . 1 . 1 17 17 ILE H H 1 7.755 0.003 . 1 . . . . . 17 I HN . 26321 1 79 . 1 . 1 17 17 ILE C C 13 176.899 0.003 . 1 . . . . . 17 I CO . 26321 1 80 . 1 . 1 17 17 ILE CA C 13 65.287 0.023 . 1 . . . . . 17 I CA . 26321 1 81 . 1 . 1 17 17 ILE CB C 13 38.583 0.002 . 1 . . . . . 17 I CB . 26321 1 82 . 1 . 1 17 17 ILE N N 15 123.491 0.003 . 1 . . . . . 17 I N . 26321 1 83 . 1 . 1 18 18 ALA H H 1 8.004 0.004 . 1 . . . . . 18 A HN . 26321 1 84 . 1 . 1 18 18 ALA C C 13 178.875 0.033 . 1 . . . . . 18 A CO . 26321 1 85 . 1 . 1 18 18 ALA CA C 13 55.170 0.049 . 1 . . . . . 18 A CA . 26321 1 86 . 1 . 1 18 18 ALA CB C 13 17.402 0.032 . 1 . . . . . 18 A CB . 26321 1 87 . 1 . 1 18 18 ALA N N 15 118.970 0.011 . 1 . . . . . 18 A N . 26321 1 88 . 1 . 1 19 19 GLN H H 1 7.722 0.003 . 1 . . . . . 19 Q HN . 26321 1 89 . 1 . 1 19 19 GLN C C 13 179.941 0.002 . 1 . . . . . 19 Q CO . 26321 1 90 . 1 . 1 19 19 GLN CA C 13 58.960 0.012 . 1 . . . . . 19 Q CA . 26321 1 91 . 1 . 1 19 19 GLN CB C 13 28.936 0.044 . 1 . . . . . 19 Q CB . 26321 1 92 . 1 . 1 19 19 GLN N N 15 115.409 0.014 . 1 . . . . . 19 Q N . 26321 1 93 . 1 . 1 20 20 THR H H 1 7.936 0.005 . 1 . . . . . 20 T HN . 26321 1 94 . 1 . 1 20 20 THR C C 13 174.648 0.024 . 1 . . . . . 20 T CO . 26321 1 95 . 1 . 1 20 20 THR CA C 13 66.631 0.032 . 1 . . . . . 20 T CA . 26321 1 96 . 1 . 1 20 20 THR CB C 13 68.457 0.017 . 1 . . . . . 20 T CB . 26321 1 97 . 1 . 1 20 20 THR N N 15 118.004 0.012 . 1 . . . . . 20 T N . 26321 1 98 . 1 . 1 21 21 TYR H H 1 7.206 0.004 . 1 . . . . . 21 Y HN . 26321 1 99 . 1 . 1 21 21 TYR C C 13 174.799 0.044 . 1 . . . . . 21 Y CO . 26321 1 100 . 1 . 1 21 21 TYR CA C 13 59.383 0.001 . 1 . . . . . 21 Y CA . 26321 1 101 . 1 . 1 21 21 TYR CB C 13 38.001 0.015 . 1 . . . . . 21 Y CB . 26321 1 102 . 1 . 1 21 21 TYR N N 15 117.451 0.013 . 1 . . . . . 21 Y N . 26321 1 103 . 1 . 1 22 22 GLY H H 1 7.683 0.003 . 1 . . . . . 22 G HN . 26321 1 104 . 1 . 1 22 22 GLY C C 13 174.358 0.016 . 1 . . . . . 22 G CO . 26321 1 105 . 1 . 1 22 22 GLY CA C 13 46.869 0.031 . 1 . . . . . 22 G CA . 26321 1 106 . 1 . 1 22 22 GLY N N 15 108.573 0.006 . 1 . . . . . 22 G N . 26321 1 107 . 1 . 1 23 23 ILE H H 1 7.897 0.004 . 1 . . . . . 23 I HN . 26321 1 108 . 1 . 1 23 23 ILE C C 13 173.431 0.008 . 1 . . . . . 23 I CO . 26321 1 109 . 1 . 1 23 23 ILE CA C 13 58.733 0.014 . 1 . . . . . 23 I CA . 26321 1 110 . 1 . 1 23 23 ILE CB C 13 41.835 0.033 . 1 . . . . . 23 I CB . 26321 1 111 . 1 . 1 23 23 ILE N N 15 113.246 0.012 . 1 . . . . . 23 I N . 26321 1 112 . 1 . 1 24 24 ASP H H 1 7.468 0.002 . 1 . . . . . 24 D HN . 26321 1 113 . 1 . 1 24 24 ASP C C 13 176.614 0.020 . 1 . . . . . 24 D CO . 26321 1 114 . 1 . 1 24 24 ASP CA C 13 51.040 0.060 . 1 . . . . . 24 D CA . 26321 1 115 . 1 . 1 24 24 ASP CB C 13 41.811 0.034 . 1 . . . . . 24 D CB . 26321 1 116 . 1 . 1 24 24 ASP N N 15 116.374 0.016 . 1 . . . . . 24 D N . 26321 1 117 . 1 . 1 25 25 VAL H H 1 8.555 0.004 . 1 . . . . . 25 V HN . 26321 1 118 . 1 . 1 25 25 VAL C C 13 177.103 0.023 . 1 . . . . . 25 V CO . 26321 1 119 . 1 . 1 25 25 VAL CA C 13 67.303 0.020 . 1 . . . . . 25 V CA . 26321 1 120 . 1 . 1 25 25 VAL CB C 13 31.303 0.061 . 1 . . . . . 25 V CB . 26321 1 121 . 1 . 1 25 25 VAL N N 15 120.614 0.015 . 1 . . . . . 25 V N . 26321 1 122 . 1 . 1 26 26 ALA H H 1 8.363 0.003 . 1 . . . . . 26 A HN . 26321 1 123 . 1 . 1 26 26 ALA C C 13 181.110 0.034 . 1 . . . . . 26 A CO . 26321 1 124 . 1 . 1 26 26 ALA CA C 13 55.095 0.006 . 1 . . . . . 26 A CA . 26321 1 125 . 1 . 1 26 26 ALA CB C 13 17.418 0.023 . 1 . . . . . 26 A CB . 26321 1 126 . 1 . 1 26 26 ALA N N 15 122.512 0.024 . 1 . . . . . 26 A N . 26321 1 127 . 1 . 1 27 27 THR H H 1 8.248 0.003 . 1 . . . . . 27 T HN . 26321 1 128 . 1 . 1 27 27 THR C C 13 175.574 0.003 . 1 . . . . . 27 T CO . 26321 1 129 . 1 . 1 27 27 THR CA C 13 66.447 0.051 . 1 . . . . . 27 T CA . 26321 1 130 . 1 . 1 27 27 THR CB C 13 67.311 0.061 . 1 . . . . . 27 T CB . 26321 1 131 . 1 . 1 27 27 THR N N 15 118.063 0.004 . 1 . . . . . 27 T N . 26321 1 132 . 1 . 1 28 28 LEU H H 1 7.999 0.004 . 1 . . . . . 28 L HN . 26321 1 133 . 1 . 1 28 28 LEU C C 13 179.583 0.027 . 1 . . . . . 28 L CO . 26321 1 134 . 1 . 1 28 28 LEU CA C 13 58.121 0.019 . 1 . . . . . 28 L CA . 26321 1 135 . 1 . 1 28 28 LEU CB C 13 41.962 0.056 . 1 . . . . . 28 L CB . 26321 1 136 . 1 . 1 28 28 LEU N N 15 123.965 0.031 . 1 . . . . . 28 L N . 26321 1 137 . 1 . 1 29 29 GLN H H 1 8.770 0.004 . 1 . . . . . 29 Q HN . 26321 1 138 . 1 . 1 29 29 GLN C C 13 178.828 0.000 . 1 . . . . . 29 Q CO . 26321 1 139 . 1 . 1 29 29 GLN CA C 13 59.719 0.038 . 1 . . . . . 29 Q CA . 26321 1 140 . 1 . 1 29 29 GLN CB C 13 28.207 0.000 . 1 . . . . . 29 Q CB . 26321 1 141 . 1 . 1 29 29 GLN N N 15 118.107 0.002 . 1 . . . . . 29 Q N . 26321 1 142 . 1 . 1 30 30 SER H H 1 7.933 0.005 . 1 . . . . . 30 S HN . 26321 1 143 . 1 . 1 30 30 SER C C 13 176.232 0.000 . 1 . . . . . 30 S CO . 26321 1 144 . 1 . 1 30 30 SER CA C 13 61.254 0.063 . 1 . . . . . 30 S CA . 26321 1 145 . 1 . 1 30 30 SER CB C 13 62.643 0.012 . 1 . . . . . 30 S CB . 26321 1 146 . 1 . 1 30 30 SER N N 15 118.024 0.023 . 1 . . . . . 30 S N . 26321 1 147 . 1 . 1 31 31 TYR H H 1 7.607 0.004 . 1 . . . . . 31 Y HN . 26321 1 148 . 1 . 1 31 31 TYR C C 13 175.675 0.018 . 1 . . . . . 31 Y CO . 26321 1 149 . 1 . 1 31 31 TYR CA C 13 54.439 0.018 . 1 . . . . . 31 Y CA . 26321 1 150 . 1 . 1 31 31 TYR CB C 13 38.070 0.016 . 1 . . . . . 31 Y CB . 26321 1 151 . 1 . 1 31 31 TYR N N 15 117.925 0.007 . 1 . . . . . 31 Y N . 26321 1 152 . 1 . 1 32 32 ASN H H 1 7.526 0.005 . 1 . . . . . 32 N HN . 26321 1 153 . 1 . 1 32 32 ASN C C 13 169.386 0.000 . 1 . . . . . 32 N CO . 26321 1 154 . 1 . 1 32 32 ASN CA C 13 51.316 0.000 . 1 . . . . . 32 N CA . 26321 1 155 . 1 . 1 32 32 ASN CB C 13 42.765 0.000 . 1 . . . . . 32 N CB . 26321 1 156 . 1 . 1 32 32 ASN N N 15 116.685 0.004 . 1 . . . . . 32 N N . 26321 1 157 . 1 . 1 33 33 PRO C C 13 178.319 0.000 . 1 . . . . . 33 P CO . 26321 1 158 . 1 . 1 33 33 PRO CA C 13 64.445 0.000 . 1 . . . . . 33 P CA . 26321 1 159 . 1 . 1 33 33 PRO CB C 13 31.121 0.000 . 1 . . . . . 33 P CB . 26321 1 160 . 1 . 1 34 34 GLY H H 1 8.809 0.003 . 1 . . . . . 34 G HN . 26321 1 161 . 1 . 1 34 34 GLY C C 13 174.629 0.020 . 1 . . . . . 34 G CO . 26321 1 162 . 1 . 1 34 34 GLY CA C 13 44.955 0.049 . 1 . . . . . 34 G CA . 26321 1 163 . 1 . 1 34 34 GLY N N 15 112.942 0.020 . 1 . . . . . 34 G N . 26321 1 164 . 1 . 1 35 35 LEU H H 1 8.016 0.004 . 1 . . . . . 35 L HN . 26321 1 165 . 1 . 1 35 35 LEU C C 13 176.388 0.014 . 1 . . . . . 35 L CO . 26321 1 166 . 1 . 1 35 35 LEU CA C 13 56.283 0.000 . 1 . . . . . 35 L CA . 26321 1 167 . 1 . 1 35 35 LEU CB C 13 42.644 0.010 . 1 . . . . . 35 L CB . 26321 1 168 . 1 . 1 35 35 LEU N N 15 123.054 0.019 . 1 . . . . . 35 L N . 26321 1 169 . 1 . 1 36 36 GLN H H 1 8.939 0.004 . 1 . . . . . 36 Q HN . 26321 1 170 . 1 . 1 36 36 GLN C C 13 176.398 0.020 . 1 . . . . . 36 Q CO . 26321 1 171 . 1 . 1 36 36 GLN CA C 13 53.367 0.021 . 1 . . . . . 36 Q CA . 26321 1 172 . 1 . 1 36 36 GLN CB C 13 28.964 0.062 . 1 . . . . . 36 Q CB . 26321 1 173 . 1 . 1 36 36 GLN N N 15 128.084 0.013 . 1 . . . . . 36 Q N . 26321 1 174 . 1 . 1 37 37 CYS H H 1 9.313 0.004 . 1 . . . . . 37 C HN . 26321 1 175 . 1 . 1 37 37 CYS C C 13 174.726 0.006 . 1 . . . . . 37 C CO . 26321 1 176 . 1 . 1 37 37 CYS CA C 13 61.141 0.036 . 1 . . . . . 37 C CA . 26321 1 177 . 1 . 1 37 37 CYS CB C 13 41.239 0.034 . 1 . . . . . 37 C CB . 26321 1 178 . 1 . 1 37 37 CYS N N 15 123.034 0.019 . 1 . . . . . 37 C N . 26321 1 179 . 1 . 1 38 38 ASP H H 1 8.764 0.002 . 1 . . . . . 38 D HN . 26321 1 180 . 1 . 1 38 38 ASP C C 13 175.215 0.003 . 1 . . . . . 38 D CO . 26321 1 181 . 1 . 1 38 38 ASP CA C 13 53.887 0.026 . 1 . . . . . 38 D CA . 26321 1 182 . 1 . 1 38 38 ASP CB C 13 39.590 0.059 . 1 . . . . . 38 D CB . 26321 1 183 . 1 . 1 38 38 ASP N N 15 117.676 0.017 . 1 . . . . . 38 D N . 26321 1 184 . 1 . 1 39 39 ASN H H 1 7.904 0.003 . 1 . . . . . 39 N HN . 26321 1 185 . 1 . 1 39 39 ASN C C 13 174.659 0.011 . 1 . . . . . 39 N CO . 26321 1 186 . 1 . 1 39 39 ASN CA C 13 51.994 0.053 . 1 . . . . . 39 N CA . 26321 1 187 . 1 . 1 39 39 ASN CB C 13 39.323 0.053 . 1 . . . . . 39 N CB . 26321 1 188 . 1 . 1 39 39 ASN N N 15 119.778 0.005 . 1 . . . . . 39 N N . 26321 1 189 . 1 . 1 40 40 LEU H H 1 8.367 0.003 . 1 . . . . . 40 L HN . 26321 1 190 . 1 . 1 40 40 LEU C C 13 177.390 0.028 . 1 . . . . . 40 L CO . 26321 1 191 . 1 . 1 40 40 LEU CA C 13 55.568 0.057 . 1 . . . . . 40 L CA . 26321 1 192 . 1 . 1 40 40 LEU CB C 13 42.793 0.041 . 1 . . . . . 40 L CB . 26321 1 193 . 1 . 1 40 40 LEU N N 15 122.538 0.018 . 1 . . . . . 40 L N . 26321 1 194 . 1 . 1 41 41 GLN H H 1 8.504 0.002 . 1 . . . . . 41 Q HN . 26321 1 195 . 1 . 1 41 41 GLN C C 13 175.141 0.017 . 1 . . . . . 41 Q CO . 26321 1 196 . 1 . 1 41 41 GLN CA C 13 53.269 0.044 . 1 . . . . . 41 Q CA . 26321 1 197 . 1 . 1 41 41 GLN CB C 13 30.527 0.000 . 1 . . . . . 41 Q CB . 26321 1 198 . 1 . 1 41 41 GLN N N 15 121.631 0.008 . 1 . . . . . 41 Q N . 26321 1 199 . 1 . 1 42 42 ILE H H 1 8.485 0.003 . 1 . . . . . 42 I HN . 26321 1 200 . 1 . 1 42 42 ILE C C 13 177.805 0.020 . 1 . . . . . 42 I CO . 26321 1 201 . 1 . 1 42 42 ILE CA C 13 63.614 0.012 . 1 . . . . . 42 I CA . 26321 1 202 . 1 . 1 42 42 ILE CB C 13 36.975 0.056 . 1 . . . . . 42 I CB . 26321 1 203 . 1 . 1 42 42 ILE N N 15 123.887 0.011 . 1 . . . . . 42 I N . 26321 1 204 . 1 . 1 43 43 GLY H H 1 8.732 0.003 . 1 . . . . . 43 G HN . 26321 1 205 . 1 . 1 43 43 GLY C C 13 173.716 0.045 . 1 . . . . . 43 G CO . 26321 1 206 . 1 . 1 43 43 GLY CA C 13 44.737 0.047 . 1 . . . . . 43 G CA . 26321 1 207 . 1 . 1 43 43 GLY N N 15 116.057 0.008 . 1 . . . . . 43 G N . 26321 1 208 . 1 . 1 44 44 GLN H H 1 7.976 0.004 . 1 . . . . . 44 Q HN . 26321 1 209 . 1 . 1 44 44 GLN C C 13 174.332 0.009 . 1 . . . . . 44 Q CO . 26321 1 210 . 1 . 1 44 44 GLN CA C 13 56.333 0.030 . 1 . . . . . 44 Q CA . 26321 1 211 . 1 . 1 44 44 GLN CB C 13 29.495 0.024 . 1 . . . . . 44 Q CB . 26321 1 212 . 1 . 1 44 44 GLN N N 15 122.768 0.007 . 1 . . . . . 44 Q N . 26321 1 213 . 1 . 1 45 45 GLN H H 1 8.691 0.003 . 1 . . . . . 45 Q HN . 26321 1 214 . 1 . 1 45 45 GLN C C 13 175.709 0.004 . 1 . . . . . 45 Q CO . 26321 1 215 . 1 . 1 45 45 GLN CA C 13 54.584 0.020 . 1 . . . . . 45 Q CA . 26321 1 216 . 1 . 1 45 45 GLN CB C 13 30.226 0.002 . 1 . . . . . 45 Q CB . 26321 1 217 . 1 . 1 45 45 GLN N N 15 123.121 0.010 . 1 . . . . . 45 Q N . 26321 1 218 . 1 . 1 46 46 LEU H H 1 9.640 0.001 . 1 . . . . . 46 L HN . 26321 1 219 . 1 . 1 46 46 LEU C C 13 175.786 0.049 . 1 . . . . . 46 L CO . 26321 1 220 . 1 . 1 46 46 LEU CA C 13 52.599 0.066 . 1 . . . . . 46 L CA . 26321 1 221 . 1 . 1 46 46 LEU CB C 13 44.450 0.009 . 1 . . . . . 46 L CB . 26321 1 222 . 1 . 1 46 46 LEU N N 15 125.250 0.004 . 1 . . . . . 46 L N . 26321 1 223 . 1 . 1 47 47 CYS H H 1 10.334 0.003 . 1 . . . . . 47 C HN . 26321 1 224 . 1 . 1 47 47 CYS C C 13 175.827 0.002 . 1 . . . . . 47 C CO . 26321 1 225 . 1 . 1 47 47 CYS CA C 13 57.596 0.031 . 1 . . . . . 47 C CA . 26321 1 226 . 1 . 1 47 47 CYS CB C 13 43.340 0.015 . 1 . . . . . 47 C CB . 26321 1 227 . 1 . 1 47 47 CYS N N 15 124.800 0.005 . 1 . . . . . 47 C N . 26321 1 228 . 1 . 1 48 48 VAL H H 1 8.354 0.004 . 1 . . . . . 48 V HN . 26321 1 229 . 1 . 1 48 48 VAL C C 13 173.075 0.001 . 1 . . . . . 48 V CO . 26321 1 230 . 1 . 1 48 48 VAL CA C 13 60.354 0.032 . 1 . . . . . 48 V CA . 26321 1 231 . 1 . 1 48 48 VAL CB C 13 32.441 0.004 . 1 . . . . . 48 V CB . 26321 1 232 . 1 . 1 48 48 VAL N N 15 119.176 0.009 . 1 . . . . . 48 V N . 26321 1 233 . 1 . 1 49 49 ALA H H 1 7.399 0.004 . 1 . . . . . 49 A HN . 26321 1 234 . 1 . 1 49 49 ALA C C 13 173.807 0.001 . 1 . . . . . 49 A CO . 26321 1 235 . 1 . 1 49 49 ALA CA C 13 53.411 0.062 . 1 . . . . . 49 A CA . 26321 1 236 . 1 . 1 49 49 ALA CB C 13 22.043 0.030 . 1 . . . . . 49 A CB . 26321 1 237 . 1 . 1 49 49 ALA N N 15 122.242 0.007 . 1 . . . . . 49 A N . 26321 1 238 . 1 . 1 50 50 ASP H H 1 7.341 0.004 . 1 . . . . . 50 D HN . 26321 1 239 . 1 . 1 50 50 ASP C C 13 179.015 0.000 . 1 . . . . . 50 D C . 26321 1 240 . 1 . 1 50 50 ASP CA C 13 52.244 0.000 . 1 . . . . . 50 D CA . 26321 1 241 . 1 . 1 50 50 ASP CB C 13 40.236 0.000 . 1 . . . . . 50 D CB . 26321 1 242 . 1 . 1 50 50 ASP N N 15 125.500 0.009 . 1 . . . . . 50 D N . 26321 1 stop_ save_