data_36363 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36363 _Entry.Title ; Solution structure of NCR169 oxidized form 2 from Medicago truncatula ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-07-16 _Entry.Accession_date 2021-02-03 _Entry.Last_release_date 2021-02-03 _Entry.Original_release_date 2021-02-03 _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 NMR' _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 N. Isozumi N. . . . 36363 2 Y. Masubuchi Y. . . . 36363 3 S. Ohki S. . . . 36363 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Medicago truncatula' . 36363 'PLANT PROTEIN' . 36363 'antimicrobial peptide' . 36363 'disulfide bond' . 36363 'nodule-specific cysteine-rich peptide' . 36363 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36363 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 293 36363 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 . . 2025-10-13 . original BMRB . 36363 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 36362 'Solution structure of NCR169 oxidized form 1 from Medicago truncatula' 36363 PDB 7CKE 'BMRB Entry Tracking System' 36363 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36363 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33972675 _Citation.DOI 10.1038/s41598-021-89485-w _Citation.Full_citation . _Citation.Title ; Structure and antimicrobial activity of NCR169, a nodule-specific cysteine-rich peptide of Medicago truncatula. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Rep.' _Citation.Journal_name_full 'Scientific reports' _Citation.Journal_volume 11 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2045-2322 _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 9923 _Citation.Page_last 9923 _Citation.Year 2021 _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 Noriyoshi Isozumi N. . . . 36363 1 2 Yuya Masubuchi Y. . . . 36363 1 3 Tomohiro Imamura T. . . . 36363 1 4 Masashi Mori M. . . . 36363 1 5 Hironori Koga H. . . . 36363 1 6 Shinya Ohki S. . . . 36363 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36363 _Assembly.ID 1 _Assembly.Name 'Nodule Cysteine-Rich (NCR) secreted peptide' _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 'all disulfide bound' _Assembly.Molecular_mass 4630.519 _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 1 $entity_1 A A yes . . . . 'Nodule-specific cysteine-rich peptide 169' . 36363 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 sing . 1 entity_1 1 CYS 10 10 SG . 1 entity_1 1 CYS 29 29 SG . . A 10 CYS SG . . A 29 CYS SG 36363 1 2 disulfide sing . 1 entity_1 1 CYS 16 16 SG . 1 entity_1 1 CYS 34 34 SG . . A 16 CYS SG . . A 34 CYS SG 36363 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 . CYS 10 10 HG A 10 CYS HG 36363 1 2 . 1 . CYS 29 29 HG A 29 CYS HG 36363 1 3 . 1 . CYS 16 16 HG A 16 CYS HG 36363 1 4 . 1 . CYS 34 34 HG A 34 CYS HG 36363 1 stop_ loop_ _Chem_comp_assembly.Assembly_chem_comp_ID _Chem_comp_assembly.Entity_assembly_ID _Chem_comp_assembly.Entity_ID _Chem_comp_assembly.Comp_index_ID _Chem_comp_assembly.Comp_ID _Chem_comp_assembly.Seq_ID _Chem_comp_assembly.Auth_entity_assembly_ID _Chem_comp_assembly.Auth_asym_ID _Chem_comp_assembly.Auth_seq_ID _Chem_comp_assembly.Auth_comp_ID _Chem_comp_assembly.Auth_variant_ID _Chem_comp_assembly.Sequence_linking _Chem_comp_assembly.Cis_residue _Chem_comp_assembly.NEF_index _Chem_comp_assembly.Entry_ID _Chem_comp_assembly.Assembly_ID . 1 1 1 GLY 1 . A 1 GLY . start no . 36363 1 . 1 1 10 CYS 10 . A 10 CYS . middle . . 36363 1 . 1 1 11 GLY 11 . A 11 GLY . middle no . 36363 1 . 1 1 12 ILE 12 . A 12 ILE . middle . . 36363 1 . 1 1 13 VAL 13 . A 13 VAL . middle . . 36363 1 . 1 1 14 ASP 14 . A 14 ASP . middle . . 36363 1 . 1 1 15 ASP 15 . A 15 ASP . middle . . 36363 1 . 1 1 16 CYS 16 . A 16 CYS . middle . . 36363 1 . 1 1 17 TYR 17 . A 17 TYR . middle . . 36363 1 . 1 1 18 LYS 18 . A 18 LYS . middle . . 36363 1 . 1 1 19 SER 19 . A 19 SER . middle . . 36363 1 . 1 1 2 GLU 2 . A 2 GLU . middle . . 36363 1 . 1 1 20 LYS 20 . A 20 LYS . middle . . 36363 1 . 1 1 21 LYS 21 . A 21 LYS . middle . . 36363 1 . 1 1 22 PRO 22 . A 22 PRO . middle no . 36363 1 . 1 1 23 LEU 23 . A 23 LEU . middle . . 36363 1 . 1 1 24 PHE 24 . A 24 PHE . middle . . 36363 1 . 1 1 25 LYS 25 . A 25 LYS . middle . . 36363 1 . 1 1 26 ILE 26 . A 26 ILE . middle . . 36363 1 . 1 1 27 TRP 27 . A 27 TRP . middle . . 36363 1 . 1 1 28 LYS 28 . A 28 LYS . middle . . 36363 1 . 1 1 29 CYS 29 . A 29 CYS . middle . . 36363 1 . 1 1 3 ASP 3 . A 3 ASP . middle . . 36363 1 . 1 1 30 VAL 30 . A 30 VAL . middle . . 36363 1 . 1 1 31 GLU 31 . A 31 GLU . middle . . 36363 1 . 1 1 32 ASN 32 . A 32 ASN . middle . . 36363 1 . 1 1 33 VAL 33 . A 33 VAL . middle . . 36363 1 . 1 1 34 CYS 34 . A 34 CYS . middle . . 36363 1 . 1 1 35 VAL 35 . A 35 VAL . middle . . 36363 1 . 1 1 36 LEU 36 . A 36 LEU . middle . . 36363 1 . 1 1 37 TRP 37 . A 37 TRP . middle . . 36363 1 . 1 1 38 TYR 38 . A 38 TYR . middle . . 36363 1 . 1 1 39 LYS 39 . A 39 LYS . end . . 36363 1 . 1 1 4 ILE 4 . A 4 ILE . middle . . 36363 1 . 1 1 5 GLY 5 . A 5 GLY . middle no . 36363 1 . 1 1 6 HIS 6 . A 6 HIS . middle . . 36363 1 . 1 1 7 ILE 7 . A 7 ILE . middle . . 36363 1 . 1 1 8 LYS 8 . A 8 LYS . middle . . 36363 1 . 1 1 9 TYR 9 . A 9 TYR . middle . . 36363 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36363 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Nodule Cysteine-Rich (NCR) secreted peptide' _Entity.Type polymer _Entity.Polymer_common_type protein _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 ; GEDIGHIKYCGIVDDCYKSK KPLFKIWKCVENVCVLWYK ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 39 _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 4630.519 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Nodule-specific cysteine-rich peptide 169' common 36363 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 GLY . 36363 1 2 2 GLU . 36363 1 3 3 ASP . 36363 1 4 4 ILE . 36363 1 5 5 GLY . 36363 1 6 6 HIS . 36363 1 7 7 ILE . 36363 1 8 8 LYS . 36363 1 9 9 TYR . 36363 1 10 10 CYS . 36363 1 11 11 GLY . 36363 1 12 12 ILE . 36363 1 13 13 VAL . 36363 1 14 14 ASP . 36363 1 15 15 ASP . 36363 1 16 16 CYS . 36363 1 17 17 TYR . 36363 1 18 18 LYS . 36363 1 19 19 SER . 36363 1 20 20 LYS . 36363 1 21 21 LYS . 36363 1 22 22 PRO . 36363 1 23 23 LEU . 36363 1 24 24 PHE . 36363 1 25 25 LYS . 36363 1 26 26 ILE . 36363 1 27 27 TRP . 36363 1 28 28 LYS . 36363 1 29 29 CYS . 36363 1 30 30 VAL . 36363 1 31 31 GLU . 36363 1 32 32 ASN . 36363 1 33 33 VAL . 36363 1 34 34 CYS . 36363 1 35 35 VAL . 36363 1 36 36 LEU . 36363 1 37 37 TRP . 36363 1 38 38 TYR . 36363 1 39 39 LYS . 36363 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 . GLY 1 1 36363 1 . GLU 2 2 36363 1 . ASP 3 3 36363 1 . ILE 4 4 36363 1 . GLY 5 5 36363 1 . HIS 6 6 36363 1 . ILE 7 7 36363 1 . LYS 8 8 36363 1 . TYR 9 9 36363 1 . CYS 10 10 36363 1 . GLY 11 11 36363 1 . ILE 12 12 36363 1 . VAL 13 13 36363 1 . ASP 14 14 36363 1 . ASP 15 15 36363 1 . CYS 16 16 36363 1 . TYR 17 17 36363 1 . LYS 18 18 36363 1 . SER 19 19 36363 1 . LYS 20 20 36363 1 . LYS 21 21 36363 1 . PRO 22 22 36363 1 . LEU 23 23 36363 1 . PHE 24 24 36363 1 . LYS 25 25 36363 1 . ILE 26 26 36363 1 . TRP 27 27 36363 1 . LYS 28 28 36363 1 . CYS 29 29 36363 1 . VAL 30 30 36363 1 . GLU 31 31 36363 1 . ASN 32 32 36363 1 . VAL 33 33 36363 1 . CYS 34 34 36363 1 . VAL 35 35 36363 1 . LEU 36 36 36363 1 . TRP 37 37 36363 1 . TYR 38 38 36363 1 . LYS 39 39 36363 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 36363 _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 . 3880 organism . 'Medicago truncatula' 'barrel medic' . . . Viridiplantae Medicago truncatula . . . . . . . . . . . MTR_7g029760 . 36363 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 36363 _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' 'E. coli' . 562 Escherichia coli . . . . . . . . . . 36363 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36363 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.6 mM peptide, 90% H2O/10% D2O, DCL' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 peptide 'natural abundance' 1 $assembly 1 $entity_1 . protein 0.6 . . mM . . . . 36363 1 2 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36363 1 3 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36363 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 36363 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.3 mM [U-99% 15N] peptide, 90% H2O/10% D2O, DCL' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 peptide '[U-99% 15N]' 1 $assembly 1 $entity_1 . protein 0.3 . . mM . . . . 36363 2 2 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36363 2 3 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36363 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 36363 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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 . mM 36363 1 pH 2.2 . pH 36363 1 pressure 1 . atm 36363 1 temperature 298 . K 36363 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36363 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert P.' . . 36363 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 36363 1 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 36363 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list_1 _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list_1 _NMR_spectrometer_list.Entry_ID 36363 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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_1 Bruker AVANCE . 800 . . . 36363 1 stop_ 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 36363 _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-1H TOCSY' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36363 1 2 '2D 1H-1H NOESY' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36363 1 3 '3D 1H-15N TOCSY' . . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36363 1 4 '3D 1H-15N NOESY' . . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36363 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 36363 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.78 internal direct 1.0 . . . . . 36363 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_starch_output _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode starch_output _Assigned_chem_shift_list.Entry_ID 36363 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 36363 1 2 '2D 1H-1H NOESY' 1 $sample_1 isotropic 36363 1 3 '3D 1H-15N TOCSY' 2 $sample_2 isotropic 36363 1 4 '3D 1H-15N NOESY' 2 $sample_2 isotropic 36363 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 2 2 GLU H H 1 8.653 0.002 . 1 . . . . A 2 GLU H . 36363 1 2 . 1 . 1 2 2 GLU HA H 1 4.416 0.001 . 1 . . . . A 2 GLU HA . 36363 1 3 . 1 . 1 2 2 GLU HB2 H 1 2.096 0.003 . . . . . . A 2 GLU HB2 . 36363 1 4 . 1 . 1 2 2 GLU HB3 H 1 1.975 0 . . . . . . A 2 GLU HB3 . 36363 1 5 . 1 . 1 2 2 GLU HG2 H 1 2.45 0 . . . . . . A 2 GLU HG2 . 36363 1 6 . 1 . 1 2 2 GLU HG3 H 1 2.45 0 . . . . . . A 2 GLU HG3 . 36363 1 7 . 1 . 1 3 3 ASP H H 1 8.722 0.001 . 1 . . . . A 3 ASP H . 36363 1 8 . 1 . 1 3 3 ASP HA H 1 4.733 0.009 . 1 . . . . A 3 ASP HA . 36363 1 9 . 1 . 1 3 3 ASP HB2 H 1 2.916 0.001 . . . . . . A 3 ASP HB2 . 36363 1 10 . 1 . 1 3 3 ASP HB3 H 1 2.787 0.004 . . . . . . A 3 ASP HB3 . 36363 1 11 . 1 . 1 4 4 ILE H H 1 8.189 0.001 . 1 . . . . A 4 ILE H . 36363 1 12 . 1 . 1 4 4 ILE HA H 1 4.173 0.002 . 1 . . . . A 4 ILE HA . 36363 1 13 . 1 . 1 4 4 ILE HB H 1 1.904 0 . 1 . . . . A 4 ILE HB . 36363 1 14 . 1 . 1 4 4 ILE HG21 H 1 1.19 0 . 1 . . . . A 4 ILE HG21 . 36363 1 15 . 1 . 1 4 4 ILE HG22 H 1 1.19 0 . 1 . . . . A 4 ILE HG22 . 36363 1 16 . 1 . 1 4 4 ILE HG23 H 1 1.19 0 . 1 . . . . A 4 ILE HG23 . 36363 1 17 . 1 . 1 4 4 ILE HG12 H 1 1.449 0 . . . . . . A 4 ILE HG12 . 36363 1 18 . 1 . 1 4 4 ILE HG13 H 1 1.449 0 . . . . . . A 4 ILE HG13 . 36363 1 19 . 1 . 1 4 4 ILE HD11 H 1 0.897 0.002 . 1 . . . . A 4 ILE HD11 . 36363 1 20 . 1 . 1 4 4 ILE HD12 H 1 0.897 0.002 . 1 . . . . A 4 ILE HD12 . 36363 1 21 . 1 . 1 4 4 ILE HD13 H 1 0.897 0.002 . 1 . . . . A 4 ILE HD13 . 36363 1 22 . 1 . 1 5 5 GLY H H 1 8.441 0.001 . 1 . . . . A 5 GLY H . 36363 1 23 . 1 . 1 5 5 GLY HA2 H 1 3.918 0.002 . . . . . . A 5 GLY HA2 . 36363 1 24 . 1 . 1 5 5 GLY HA3 H 1 3.918 0.002 . . . . . . A 5 GLY HA3 . 36363 1 25 . 1 . 1 6 6 HIS H H 1 8.359 0.003 . 1 . . . . A 6 HIS H . 36363 1 26 . 1 . 1 6 6 HIS HA H 1 4.711 0.001 . 1 . . . . A 6 HIS HA . 36363 1 27 . 1 . 1 6 6 HIS HB2 H 1 3.283 0 . . . . . . A 6 HIS HB2 . 36363 1 28 . 1 . 1 6 6 HIS HB3 H 1 3.152 0 . . . . . . A 6 HIS HB3 . 36363 1 29 . 1 . 1 6 6 HIS HD2 H 1 7.279 0.005 . 1 . . . . A 6 HIS HD2 . 36363 1 30 . 1 . 1 6 6 HIS HE1 H 1 8.609 0.001 . 1 . . . . A 6 HIS HE1 . 36363 1 31 . 1 . 1 7 7 ILE H H 1 8.103 0.001 . 1 . . . . A 7 ILE H . 36363 1 32 . 1 . 1 7 7 ILE HA H 1 4.034 0 . 1 . . . . A 7 ILE HA . 36363 1 33 . 1 . 1 7 7 ILE HB H 1 1.712 0.001 . 1 . . . . A 7 ILE HB . 36363 1 34 . 1 . 1 7 7 ILE HG21 H 1 0.833 0 . 1 . . . . A 7 ILE HG21 . 36363 1 35 . 1 . 1 7 7 ILE HG22 H 1 0.833 0 . 1 . . . . A 7 ILE HG22 . 36363 1 36 . 1 . 1 7 7 ILE HG23 H 1 0.833 0 . 1 . . . . A 7 ILE HG23 . 36363 1 37 . 1 . 1 7 7 ILE HG12 H 1 1.419 0 . . . . . . A 7 ILE HG12 . 36363 1 38 . 1 . 1 7 7 ILE HG13 H 1 1.08 0 . . . . . . A 7 ILE HG13 . 36363 1 39 . 1 . 1 7 7 ILE HD11 H 1 0.688 0.001 . 1 . . . . A 7 ILE HD11 . 36363 1 40 . 1 . 1 7 7 ILE HD12 H 1 0.688 0.001 . 1 . . . . A 7 ILE HD12 . 36363 1 41 . 1 . 1 7 7 ILE HD13 H 1 0.688 0.001 . 1 . . . . A 7 ILE HD13 . 36363 1 42 . 1 . 1 8 8 LYS H H 1 8.576 0.001 . 1 . . . . A 8 LYS H . 36363 1 43 . 1 . 1 8 8 LYS HA H 1 4.351 0.003 . 1 . . . . A 8 LYS HA . 36363 1 44 . 1 . 1 8 8 LYS HB2 H 1 1.61 0.001 . . . . . . A 8 LYS HB2 . 36363 1 45 . 1 . 1 8 8 LYS HB3 H 1 1.61 0.001 . . . . . . A 8 LYS HB3 . 36363 1 46 . 1 . 1 8 8 LYS HG2 H 1 1.286 0.006 . . . . . . A 8 LYS HG2 . 36363 1 47 . 1 . 1 8 8 LYS HG3 H 1 1.286 0.006 . . . . . . A 8 LYS HG3 . 36363 1 48 . 1 . 1 8 8 LYS HD2 H 1 1.507 0.002 . . . . . . A 8 LYS HD2 . 36363 1 49 . 1 . 1 8 8 LYS HD3 H 1 1.507 0.002 . . . . . . A 8 LYS HD3 . 36363 1 50 . 1 . 1 8 8 LYS HE2 H 1 2.849 0 . . . . . . A 8 LYS HE2 . 36363 1 51 . 1 . 1 8 8 LYS HE3 H 1 2.849 0 . . . . . . A 8 LYS HE3 . 36363 1 52 . 1 . 1 9 9 TYR H H 1 8.044 0.004 . 1 . . . . A 9 TYR H . 36363 1 53 . 1 . 1 9 9 TYR HA H 1 4.854 0.006 . 1 . . . . A 9 TYR HA . 36363 1 54 . 1 . 1 9 9 TYR HB2 H 1 2.906 0.006 . . . . . . A 9 TYR HB2 . 36363 1 55 . 1 . 1 9 9 TYR HB3 H 1 2.906 0.006 . . . . . . A 9 TYR HB3 . 36363 1 56 . 1 . 1 9 9 TYR HD1 H 1 7.135 0.002 . . . . . . A 9 TYR HD1 . 36363 1 57 . 1 . 1 9 9 TYR HD2 H 1 7.135 0.002 . . . . . . A 9 TYR HD2 . 36363 1 58 . 1 . 1 9 9 TYR HE1 H 1 6.715 0.001 . . . . . . A 9 TYR HE1 . 36363 1 59 . 1 . 1 9 9 TYR HE2 H 1 6.715 0.001 . . . . . . A 9 TYR HE2 . 36363 1 60 . 1 . 1 10 10 CYS H H 1 7.858 0.001 . 1 . . . . A 10 CYS H . 36363 1 61 . 1 . 1 10 10 CYS HA H 1 4.519 0 . 1 . . . . A 10 CYS HA . 36363 1 62 . 1 . 1 10 10 CYS HB2 H 1 2.998 0 . . . . . . A 10 CYS HB2 . 36363 1 63 . 1 . 1 10 10 CYS HB3 H 1 2.998 0 . . . . . . A 10 CYS HB3 . 36363 1 64 . 1 . 1 11 11 GLY H H 1 8.979 0.007 . 1 . . . . A 11 GLY H . 36363 1 65 . 1 . 1 11 11 GLY HA2 H 1 3.988 0 . . . . . . A 11 GLY HA2 . 36363 1 66 . 1 . 1 11 11 GLY HA3 H 1 3.8 0.006 . . . . . . A 11 GLY HA3 . 36363 1 67 . 1 . 1 12 12 ILE H H 1 7.692 0.003 . 1 . . . . A 12 ILE H . 36363 1 68 . 1 . 1 12 12 ILE HA H 1 3.992 0 . 1 . . . . A 12 ILE HA . 36363 1 69 . 1 . 1 12 12 ILE HB H 1 1.686 0 . 1 . . . . A 12 ILE HB . 36363 1 70 . 1 . 1 12 12 ILE HG21 H 1 1.209 0 . 1 . . . . A 12 ILE HG21 . 36363 1 71 . 1 . 1 12 12 ILE HG22 H 1 1.209 0 . 1 . . . . A 12 ILE HG22 . 36363 1 72 . 1 . 1 12 12 ILE HG23 H 1 1.209 0 . 1 . . . . A 12 ILE HG23 . 36363 1 73 . 1 . 1 12 12 ILE HG12 H 1 1.543 0 . . . . . . A 12 ILE HG12 . 36363 1 74 . 1 . 1 12 12 ILE HG13 H 1 1.543 0 . . . . . . A 12 ILE HG13 . 36363 1 75 . 1 . 1 12 12 ILE HD11 H 1 1.175 0 . 1 . . . . A 12 ILE HD11 . 36363 1 76 . 1 . 1 12 12 ILE HD12 H 1 1.175 0 . 1 . . . . A 12 ILE HD12 . 36363 1 77 . 1 . 1 12 12 ILE HD13 H 1 1.175 0 . 1 . . . . A 12 ILE HD13 . 36363 1 78 . 1 . 1 13 13 VAL H H 1 7.702 0 . 1 . . . . A 13 VAL H . 36363 1 79 . 1 . 1 13 13 VAL HA H 1 4.511 0 . 1 . . . . A 13 VAL HA . 36363 1 80 . 1 . 1 13 13 VAL HB H 1 2.007 0 . 1 . . . . A 13 VAL HB . 36363 1 81 . 1 . 1 13 13 VAL HG11 H 1 0.945 0 . . . . . . A 13 VAL HG11 . 36363 1 82 . 1 . 1 13 13 VAL HG12 H 1 0.945 0 . . . . . . A 13 VAL HG12 . 36363 1 83 . 1 . 1 13 13 VAL HG13 H 1 0.945 0 . . . . . . A 13 VAL HG13 . 36363 1 84 . 1 . 1 13 13 VAL HG21 H 1 0.945 0 . . . . . . A 13 VAL HG21 . 36363 1 85 . 1 . 1 13 13 VAL HG22 H 1 0.945 0 . . . . . . A 13 VAL HG22 . 36363 1 86 . 1 . 1 13 13 VAL HG23 H 1 0.945 0 . . . . . . A 13 VAL HG23 . 36363 1 87 . 1 . 1 14 14 ASP H H 1 8.222 0.001 . 1 . . . . A 14 ASP H . 36363 1 88 . 1 . 1 14 14 ASP HA H 1 4.64 0 . 1 . . . . A 14 ASP HA . 36363 1 89 . 1 . 1 14 14 ASP HB2 H 1 3.176 0 . . . . . . A 14 ASP HB2 . 36363 1 90 . 1 . 1 14 14 ASP HB3 H 1 3.026 0 . . . . . . A 14 ASP HB3 . 36363 1 91 . 1 . 1 15 15 ASP H H 1 8.05 0.008 . 1 . . . . A 15 ASP H . 36363 1 92 . 1 . 1 15 15 ASP HA H 1 4.256 0.004 . 1 . . . . A 15 ASP HA . 36363 1 93 . 1 . 1 15 15 ASP HB2 H 1 2.589 0.007 . . . . . . A 15 ASP HB2 . 36363 1 94 . 1 . 1 15 15 ASP HB3 H 1 2.589 0.007 . . . . . . A 15 ASP HB3 . 36363 1 95 . 1 . 1 16 16 CYS H H 1 7.917 0.002 . 1 . . . . A 16 CYS H . 36363 1 96 . 1 . 1 16 16 CYS HA H 1 4.445 0.001 . 1 . . . . A 16 CYS HA . 36363 1 97 . 1 . 1 16 16 CYS HB2 H 1 2.993 0.001 . . . . . . A 16 CYS HB2 . 36363 1 98 . 1 . 1 16 16 CYS HB3 H 1 2.77 0.001 . . . . . . A 16 CYS HB3 . 36363 1 99 . 1 . 1 17 17 TYR H H 1 8.008 0.001 . 1 . . . . A 17 TYR H . 36363 1 100 . 1 . 1 17 17 TYR HA H 1 3.948 0 . 1 . . . . A 17 TYR HA . 36363 1 101 . 1 . 1 17 17 TYR HB2 H 1 2.324 0.001 . . . . . . A 17 TYR HB2 . 36363 1 102 . 1 . 1 17 17 TYR HB3 H 1 1.923 0.009 . . . . . . A 17 TYR HB3 . 36363 1 103 . 1 . 1 17 17 TYR HD1 H 1 7.244 0.001 . . . . . . A 17 TYR HD1 . 36363 1 104 . 1 . 1 17 17 TYR HD2 H 1 7.244 0.001 . . . . . . A 17 TYR HD2 . 36363 1 105 . 1 . 1 17 17 TYR HE1 H 1 7.015 0.001 . . . . . . A 17 TYR HE1 . 36363 1 106 . 1 . 1 17 17 TYR HE2 H 1 7.015 0.001 . . . . . . A 17 TYR HE2 . 36363 1 107 . 1 . 1 18 18 LYS H H 1 7.942 0.001 . 1 . . . . A 18 LYS H . 36363 1 108 . 1 . 1 18 18 LYS HA H 1 4.303 0 . 1 . . . . A 18 LYS HA . 36363 1 109 . 1 . 1 18 18 LYS HB2 H 1 1.787 0 . . . . . . A 18 LYS HB2 . 36363 1 110 . 1 . 1 18 18 LYS HB3 H 1 1.787 0 . . . . . . A 18 LYS HB3 . 36363 1 111 . 1 . 1 18 18 LYS HG2 H 1 1.391 0 . . . . . . A 18 LYS HG2 . 36363 1 112 . 1 . 1 18 18 LYS HG3 H 1 1.391 0 . . . . . . A 18 LYS HG3 . 36363 1 113 . 1 . 1 18 18 LYS HD2 H 1 1.493 0 . . . . . . A 18 LYS HD2 . 36363 1 114 . 1 . 1 18 18 LYS HD3 H 1 1.493 0 . . . . . . A 18 LYS HD3 . 36363 1 115 . 1 . 1 18 18 LYS HE2 H 1 2.958 0 . . . . . . A 18 LYS HE2 . 36363 1 116 . 1 . 1 18 18 LYS HE3 H 1 2.958 0 . . . . . . A 18 LYS HE3 . 36363 1 117 . 1 . 1 19 19 SER H H 1 7.979 0.002 . 1 . . . . A 19 SER H . 36363 1 118 . 1 . 1 19 19 SER HA H 1 4.479 0.001 . 1 . . . . A 19 SER HA . 36363 1 119 . 1 . 1 19 19 SER HB2 H 1 3.933 0.003 . . . . . . A 19 SER HB2 . 36363 1 120 . 1 . 1 19 19 SER HB3 H 1 3.839 0.003 . . . . . . A 19 SER HB3 . 36363 1 121 . 1 . 1 20 20 LYS H H 1 8.354 0.002 . 1 . . . . A 20 LYS H . 36363 1 122 . 1 . 1 20 20 LYS HA H 1 4.313 0.001 . 1 . . . . A 20 LYS HA . 36363 1 123 . 1 . 1 20 20 LYS HB2 H 1 1.848 0 . . . . . . A 20 LYS HB2 . 36363 1 124 . 1 . 1 20 20 LYS HB3 H 1 1.848 0 . . . . . . A 20 LYS HB3 . 36363 1 125 . 1 . 1 20 20 LYS HG2 H 1 1.488 0 . . . . . . A 20 LYS HG2 . 36363 1 126 . 1 . 1 20 20 LYS HG3 H 1 1.441 0 . . . . . . A 20 LYS HG3 . 36363 1 127 . 1 . 1 20 20 LYS HD2 H 1 1.698 0 . . . . . . A 20 LYS HD2 . 36363 1 128 . 1 . 1 20 20 LYS HD3 H 1 1.698 0 . . . . . . A 20 LYS HD3 . 36363 1 129 . 1 . 1 20 20 LYS HE2 H 1 2.677 0 . . . . . . A 20 LYS HE2 . 36363 1 130 . 1 . 1 20 20 LYS HE3 H 1 2.677 0 . . . . . . A 20 LYS HE3 . 36363 1 131 . 1 . 1 21 21 LYS H H 1 8.14 0.002 . 1 . . . . A 21 LYS H . 36363 1 132 . 1 . 1 21 21 LYS HA H 1 4.566 0.003 . 1 . . . . A 21 LYS HA . 36363 1 133 . 1 . 1 21 21 LYS HB2 H 1 1.724 0 . . . . . . A 21 LYS HB2 . 36363 1 134 . 1 . 1 21 21 LYS HB3 H 1 1.724 0 . . . . . . A 21 LYS HB3 . 36363 1 135 . 1 . 1 21 21 LYS HG2 H 1 1.313 0.002 . . . . . . A 21 LYS HG2 . 36363 1 136 . 1 . 1 21 21 LYS HG3 H 1 1.313 0.002 . . . . . . A 21 LYS HG3 . 36363 1 137 . 1 . 1 21 21 LYS HD2 H 1 1.543 0.003 . . . . . . A 21 LYS HD2 . 36363 1 138 . 1 . 1 21 21 LYS HD3 H 1 1.543 0.003 . . . . . . A 21 LYS HD3 . 36363 1 139 . 1 . 1 21 21 LYS HE2 H 1 2.988 0 . . . . . . A 21 LYS HE2 . 36363 1 140 . 1 . 1 21 21 LYS HE3 H 1 2.988 0 . . . . . . A 21 LYS HE3 . 36363 1 141 . 1 . 1 22 22 PRO HA H 1 4.175 0.003 . 1 . . . . A 22 PRO HA . 36363 1 142 . 1 . 1 22 22 PRO HB2 H 1 1.93 0.006 . . . . . . A 22 PRO HB2 . 36363 1 143 . 1 . 1 22 22 PRO HB3 H 1 1.93 0.006 . . . . . . A 22 PRO HB3 . 36363 1 144 . 1 . 1 22 22 PRO HG2 H 1 1.738 0.001 . . . . . . A 22 PRO HG2 . 36363 1 145 . 1 . 1 22 22 PRO HG3 H 1 1.61 0.002 . . . . . . A 22 PRO HG3 . 36363 1 146 . 1 . 1 22 22 PRO HD2 H 1 3.567 0.003 . . . . . . A 22 PRO HD2 . 36363 1 147 . 1 . 1 22 22 PRO HD3 H 1 3.388 0.001 . . . . . . A 22 PRO HD3 . 36363 1 148 . 1 . 1 23 23 LEU H H 1 8.118 0.001 . 1 . . . . A 23 LEU H . 36363 1 149 . 1 . 1 23 23 LEU HA H 1 4.124 0.003 . 1 . . . . A 23 LEU HA . 36363 1 150 . 1 . 1 23 23 LEU HB2 H 1 1.454 0.002 . . . . . . A 23 LEU HB2 . 36363 1 151 . 1 . 1 23 23 LEU HB3 H 1 1.454 0.002 . . . . . . A 23 LEU HB3 . 36363 1 152 . 1 . 1 23 23 LEU HG H 1 1.255 0.001 . 1 . . . . A 23 LEU HG . 36363 1 153 . 1 . 1 23 23 LEU HD11 H 1 0.772 0 . . . . . . A 23 LEU HD11 . 36363 1 154 . 1 . 1 23 23 LEU HD12 H 1 0.772 0 . . . . . . A 23 LEU HD12 . 36363 1 155 . 1 . 1 23 23 LEU HD13 H 1 0.772 0 . . . . . . A 23 LEU HD13 . 36363 1 156 . 1 . 1 23 23 LEU HD21 H 1 0.772 0 . . . . . . A 23 LEU HD21 . 36363 1 157 . 1 . 1 23 23 LEU HD22 H 1 0.772 0 . . . . . . A 23 LEU HD22 . 36363 1 158 . 1 . 1 23 23 LEU HD23 H 1 0.772 0 . . . . . . A 23 LEU HD23 . 36363 1 159 . 1 . 1 24 24 PHE H H 1 7.812 0.002 . 1 . . . . A 24 PHE H . 36363 1 160 . 1 . 1 24 24 PHE HA H 1 4.604 0.001 . 1 . . . . A 24 PHE HA . 36363 1 161 . 1 . 1 24 24 PHE HB2 H 1 3.188 0 . . . . . . A 24 PHE HB2 . 36363 1 162 . 1 . 1 24 24 PHE HB3 H 1 3.053 0.002 . . . . . . A 24 PHE HB3 . 36363 1 163 . 1 . 1 24 24 PHE HD1 H 1 7.211 0.002 . . . . . . A 24 PHE HD1 . 36363 1 164 . 1 . 1 24 24 PHE HD2 H 1 7.211 0.002 . . . . . . A 24 PHE HD2 . 36363 1 165 . 1 . 1 24 24 PHE HE1 H 1 7.324 0.002 . . . . . . A 24 PHE HE1 . 36363 1 166 . 1 . 1 24 24 PHE HE2 H 1 7.324 0.002 . . . . . . A 24 PHE HE2 . 36363 1 167 . 1 . 1 25 25 LYS H H 1 8.288 0.002 . 1 . . . . A 25 LYS H . 36363 1 168 . 1 . 1 25 25 LYS HA H 1 4.303 0 . 1 . . . . A 25 LYS HA . 36363 1 169 . 1 . 1 25 25 LYS HB2 H 1 1.868 0 . . . . . . A 25 LYS HB2 . 36363 1 170 . 1 . 1 25 25 LYS HB3 H 1 1.761 0 . . . . . . A 25 LYS HB3 . 36363 1 171 . 1 . 1 25 25 LYS HG2 H 1 1.401 0 . . . . . . A 25 LYS HG2 . 36363 1 172 . 1 . 1 25 25 LYS HG3 H 1 1.401 0 . . . . . . A 25 LYS HG3 . 36363 1 173 . 1 . 1 25 25 LYS HD2 H 1 1.64 0 . . . . . . A 25 LYS HD2 . 36363 1 174 . 1 . 1 25 25 LYS HD3 H 1 1.64 0 . . . . . . A 25 LYS HD3 . 36363 1 175 . 1 . 1 25 25 LYS HE2 H 1 2.975 0 . . . . . . A 25 LYS HE2 . 36363 1 176 . 1 . 1 25 25 LYS HE3 H 1 2.975 0 . . . . . . A 25 LYS HE3 . 36363 1 177 . 1 . 1 26 26 ILE H H 1 8.031 0.002 . 1 . . . . A 26 ILE H . 36363 1 178 . 1 . 1 26 26 ILE HA H 1 4.322 0.003 . 1 . . . . A 26 ILE HA . 36363 1 179 . 1 . 1 26 26 ILE HB H 1 1.765 0.002 . 1 . . . . A 26 ILE HB . 36363 1 180 . 1 . 1 26 26 ILE HG21 H 1 0.746 0 . 1 . . . . A 26 ILE HG21 . 36363 1 181 . 1 . 1 26 26 ILE HG22 H 1 0.746 0 . 1 . . . . A 26 ILE HG22 . 36363 1 182 . 1 . 1 26 26 ILE HG23 H 1 0.746 0 . 1 . . . . A 26 ILE HG23 . 36363 1 183 . 1 . 1 26 26 ILE HG12 H 1 1.029 0 . . . . . . A 26 ILE HG12 . 36363 1 184 . 1 . 1 26 26 ILE HG13 H 1 1.029 0 . . . . . . A 26 ILE HG13 . 36363 1 185 . 1 . 1 26 26 ILE HD11 H 1 0.613 0.001 . 1 . . . . A 26 ILE HD11 . 36363 1 186 . 1 . 1 26 26 ILE HD12 H 1 0.613 0.001 . 1 . . . . A 26 ILE HD12 . 36363 1 187 . 1 . 1 26 26 ILE HD13 H 1 0.613 0.001 . 1 . . . . A 26 ILE HD13 . 36363 1 188 . 1 . 1 27 27 TRP H H 1 7.659 0.003 . 1 . . . . A 27 TRP H . 36363 1 189 . 1 . 1 27 27 TRP HA H 1 5.37 0.002 . 1 . . . . A 27 TRP HA . 36363 1 190 . 1 . 1 27 27 TRP HB2 H 1 2.606 0.012 . . . . . . A 27 TRP HB2 . 36363 1 191 . 1 . 1 27 27 TRP HB3 H 1 3.058 0.001 . . . . . . A 27 TRP HB3 . 36363 1 192 . 1 . 1 27 27 TRP HD1 H 1 6.098 0.004 . 1 . . . . A 27 TRP HD1 . 36363 1 193 . 1 . 1 27 27 TRP HE3 H 1 7.359 0.004 . 1 . . . . A 27 TRP HE3 . 36363 1 194 . 1 . 1 27 27 TRP HE1 H 1 9.914 0.002 . 1 . . . . A 27 TRP HE1 . 36363 1 195 . 1 . 1 27 27 TRP HZ3 H 1 6.856 0.001 . 1 . . . . A 27 TRP HZ3 . 36363 1 196 . 1 . 1 27 27 TRP HZ2 H 1 7.37 0.002 . 1 . . . . A 27 TRP HZ2 . 36363 1 197 . 1 . 1 27 27 TRP HH2 H 1 7.166 0.002 . 1 . . . . A 27 TRP HH2 . 36363 1 198 . 1 . 1 28 28 LYS H H 1 9.475 0.001 . 1 . . . . A 28 LYS H . 36363 1 199 . 1 . 1 28 28 LYS HA H 1 4.526 0.004 . 1 . . . . A 28 LYS HA . 36363 1 200 . 1 . 1 28 28 LYS HB2 H 1 1.547 0.001 . . . . . . A 28 LYS HB2 . 36363 1 201 . 1 . 1 28 28 LYS HB3 H 1 1.42 0.001 . . . . . . A 28 LYS HB3 . 36363 1 202 . 1 . 1 28 28 LYS HG2 H 1 1.002 0 . . . . . . A 28 LYS HG2 . 36363 1 203 . 1 . 1 28 28 LYS HG3 H 1 1.002 0 . . . . . . A 28 LYS HG3 . 36363 1 204 . 1 . 1 28 28 LYS HD2 H 1 1.105 0 . . . . . . A 28 LYS HD2 . 36363 1 205 . 1 . 1 28 28 LYS HD3 H 1 1.105 0 . . . . . . A 28 LYS HD3 . 36363 1 206 . 1 . 1 28 28 LYS HE2 H 1 2.859 0 . . . . . . A 28 LYS HE2 . 36363 1 207 . 1 . 1 28 28 LYS HE3 H 1 2.859 0 . . . . . . A 28 LYS HE3 . 36363 1 208 . 1 . 1 29 29 CYS H H 1 8.784 0.002 . 1 . . . . A 29 CYS H . 36363 1 209 . 1 . 1 29 29 CYS HA H 1 5.209 0.003 . 1 . . . . A 29 CYS HA . 36363 1 210 . 1 . 1 29 29 CYS HB2 H 1 2.234 0.007 . . . . . . A 29 CYS HB2 . 36363 1 211 . 1 . 1 29 29 CYS HB3 H 1 3.002 0.001 . . . . . . A 29 CYS HB3 . 36363 1 212 . 1 . 1 30 30 VAL H H 1 9.069 0.001 . 1 . . . . A 30 VAL H . 36363 1 213 . 1 . 1 30 30 VAL HA H 1 4.218 0.001 . 1 . . . . A 30 VAL HA . 36363 1 214 . 1 . 1 30 30 VAL HB H 1 1.96 0 . 1 . . . . A 30 VAL HB . 36363 1 215 . 1 . 1 30 30 VAL HG11 H 1 0.986 0 . . . . . . A 30 VAL HG11 . 36363 1 216 . 1 . 1 30 30 VAL HG12 H 1 0.986 0 . . . . . . A 30 VAL HG12 . 36363 1 217 . 1 . 1 30 30 VAL HG13 H 1 0.986 0 . . . . . . A 30 VAL HG13 . 36363 1 218 . 1 . 1 30 30 VAL HG21 H 1 0.806 0.001 . . . . . . A 30 VAL HG21 . 36363 1 219 . 1 . 1 30 30 VAL HG22 H 1 0.806 0.001 . . . . . . A 30 VAL HG22 . 36363 1 220 . 1 . 1 30 30 VAL HG23 H 1 0.806 0.001 . . . . . . A 30 VAL HG23 . 36363 1 221 . 1 . 1 31 31 GLU H H 1 9.404 0.001 . 1 . . . . A 31 GLU H . 36363 1 222 . 1 . 1 31 31 GLU HA H 1 3.825 0.01 . 1 . . . . A 31 GLU HA . 36363 1 223 . 1 . 1 31 31 GLU HB2 H 1 2.461 0 . . . . . . A 31 GLU HB2 . 36363 1 224 . 1 . 1 31 31 GLU HB3 H 1 2.298 0.001 . . . . . . A 31 GLU HB3 . 36363 1 225 . 1 . 1 31 31 GLU HG2 H 1 2.065 0 . . . . . . A 31 GLU HG2 . 36363 1 226 . 1 . 1 31 31 GLU HG3 H 1 2.065 0 . . . . . . A 31 GLU HG3 . 36363 1 227 . 1 . 1 32 32 ASN H H 1 8.456 0.002 . 1 . . . . A 32 ASN H . 36363 1 228 . 1 . 1 32 32 ASN HA H 1 4.431 0.004 . 1 . . . . A 32 ASN HA . 36363 1 229 . 1 . 1 32 32 ASN HB2 H 1 3.243 0.003 . . . . . . A 32 ASN HB2 . 36363 1 230 . 1 . 1 32 32 ASN HB3 H 1 3 0.002 . . . . . . A 32 ASN HB3 . 36363 1 231 . 1 . 1 32 32 ASN HD21 H 1 7.858 0.001 . . . . . . A 32 ASN HD21 . 36363 1 232 . 1 . 1 32 32 ASN HD22 H 1 6.945 0.001 . . . . . . A 32 ASN HD22 . 36363 1 233 . 1 . 1 33 33 VAL H H 1 7.68 0.002 . 1 . . . . A 33 VAL H . 36363 1 234 . 1 . 1 33 33 VAL HA H 1 4.551 0.002 . 1 . . . . A 33 VAL HA . 36363 1 235 . 1 . 1 33 33 VAL HB H 1 1.978 0.001 . 1 . . . . A 33 VAL HB . 36363 1 236 . 1 . 1 33 33 VAL HG11 H 1 0.914 0.005 . . . . . . A 33 VAL HG11 . 36363 1 237 . 1 . 1 33 33 VAL HG12 H 1 0.914 0.005 . . . . . . A 33 VAL HG12 . 36363 1 238 . 1 . 1 33 33 VAL HG13 H 1 0.914 0.005 . . . . . . A 33 VAL HG13 . 36363 1 239 . 1 . 1 33 33 VAL HG21 H 1 0.914 0.005 . . . . . . A 33 VAL HG21 . 36363 1 240 . 1 . 1 33 33 VAL HG22 H 1 0.914 0.005 . . . . . . A 33 VAL HG22 . 36363 1 241 . 1 . 1 33 33 VAL HG23 H 1 0.914 0.005 . . . . . . A 33 VAL HG23 . 36363 1 242 . 1 . 1 34 34 CYS H H 1 8.303 0.001 . 1 . . . . A 34 CYS H . 36363 1 243 . 1 . 1 34 34 CYS HA H 1 5.011 0.005 . 1 . . . . A 34 CYS HA . 36363 1 244 . 1 . 1 34 34 CYS HB2 H 1 2.622 0.005 . . . . . . A 34 CYS HB2 . 36363 1 245 . 1 . 1 34 34 CYS HB3 H 1 2.622 0.005 . . . . . . A 34 CYS HB3 . 36363 1 246 . 1 . 1 35 35 VAL H H 1 9.647 0.001 . 1 . . . . A 35 VAL H . 36363 1 247 . 1 . 1 35 35 VAL HA H 1 4.681 0.01 . 1 . . . . A 35 VAL HA . 36363 1 248 . 1 . 1 35 35 VAL HB H 1 2.085 0.001 . 1 . . . . A 35 VAL HB . 36363 1 249 . 1 . 1 35 35 VAL HG11 H 1 0.99 0 . . . . . . A 35 VAL HG11 . 36363 1 250 . 1 . 1 35 35 VAL HG12 H 1 0.99 0 . . . . . . A 35 VAL HG12 . 36363 1 251 . 1 . 1 35 35 VAL HG13 H 1 0.99 0 . . . . . . A 35 VAL HG13 . 36363 1 252 . 1 . 1 35 35 VAL HG21 H 1 0.99 0 . . . . . . A 35 VAL HG21 . 36363 1 253 . 1 . 1 35 35 VAL HG22 H 1 0.99 0 . . . . . . A 35 VAL HG22 . 36363 1 254 . 1 . 1 35 35 VAL HG23 H 1 0.99 0 . . . . . . A 35 VAL HG23 . 36363 1 255 . 1 . 1 36 36 LEU H H 1 8.569 0.001 . 1 . . . . A 36 LEU H . 36363 1 256 . 1 . 1 36 36 LEU HA H 1 4.193 0.004 . 1 . . . . A 36 LEU HA . 36363 1 257 . 1 . 1 36 36 LEU HB2 H 1 1.23 0 . . . . . . A 36 LEU HB2 . 36363 1 258 . 1 . 1 36 36 LEU HB3 H 1 1.23 0 . . . . . . A 36 LEU HB3 . 36363 1 259 . 1 . 1 36 36 LEU HG H 1 1.122 0 . 1 . . . . A 36 LEU HG . 36363 1 260 . 1 . 1 36 36 LEU HD11 H 1 0.425 0.001 . . . . . . A 36 LEU HD11 . 36363 1 261 . 1 . 1 36 36 LEU HD12 H 1 0.425 0.001 . . . . . . A 36 LEU HD12 . 36363 1 262 . 1 . 1 36 36 LEU HD13 H 1 0.425 0.001 . . . . . . A 36 LEU HD13 . 36363 1 263 . 1 . 1 36 36 LEU HD21 H 1 -0.002 0.002 . . . . . . A 36 LEU HD21 . 36363 1 264 . 1 . 1 36 36 LEU HD22 H 1 -0.002 0.002 . . . . . . A 36 LEU HD22 . 36363 1 265 . 1 . 1 36 36 LEU HD23 H 1 -0.002 0.002 . . . . . . A 36 LEU HD23 . 36363 1 266 . 1 . 1 37 37 TRP H H 1 8.657 0.002 . 1 . . . . A 37 TRP H . 36363 1 267 . 1 . 1 37 37 TRP HA H 1 4.415 0 . 1 . . . . A 37 TRP HA . 36363 1 268 . 1 . 1 37 37 TRP HB2 H 1 3.024 0.001 . . . . . . A 37 TRP HB2 . 36363 1 269 . 1 . 1 37 37 TRP HB3 H 1 2.87 0 . . . . . . A 37 TRP HB3 . 36363 1 270 . 1 . 1 37 37 TRP HD1 H 1 6.996 0.001 . 1 . . . . A 37 TRP HD1 . 36363 1 271 . 1 . 1 37 37 TRP HE3 H 1 7.483 0.001 . 1 . . . . A 37 TRP HE3 . 36363 1 272 . 1 . 1 37 37 TRP HE1 H 1 10.051 0.002 . 1 . . . . A 37 TRP HE1 . 36363 1 273 . 1 . 1 37 37 TRP HZ3 H 1 7.158 0.004 . 1 . . . . A 37 TRP HZ3 . 36363 1 274 . 1 . 1 37 37 TRP HZ2 H 1 7.488 0.002 . 1 . . . . A 37 TRP HZ2 . 36363 1 275 . 1 . 1 37 37 TRP HH2 H 1 7.251 0.005 . 1 . . . . A 37 TRP HH2 . 36363 1 276 . 1 . 1 38 38 TYR H H 1 7.399 0.001 . 1 . . . . A 38 TYR H . 36363 1 277 . 1 . 1 38 38 TYR HA H 1 4.395 0.002 . 1 . . . . A 38 TYR HA . 36363 1 278 . 1 . 1 38 38 TYR HB2 H 1 2.746 0.001 . . . . . . A 38 TYR HB2 . 36363 1 279 . 1 . 1 38 38 TYR HB3 H 1 2.746 0.001 . . . . . . A 38 TYR HB3 . 36363 1 280 . 1 . 1 38 38 TYR HD1 H 1 6.895 0.002 . . . . . . A 38 TYR HD1 . 36363 1 281 . 1 . 1 38 38 TYR HD2 H 1 6.895 0.002 . . . . . . A 38 TYR HD2 . 36363 1 282 . 1 . 1 38 38 TYR HE1 H 1 6.688 0.002 . . . . . . A 38 TYR HE1 . 36363 1 283 . 1 . 1 38 38 TYR HE2 H 1 6.688 0.002 . . . . . . A 38 TYR HE2 . 36363 1 284 . 1 . 1 39 39 LYS H H 1 7.794 0.003 . 1 . . . . A 39 LYS H . 36363 1 285 . 1 . 1 39 39 LYS HA H 1 4.032 0 . 1 . . . . A 39 LYS HA . 36363 1 286 . 1 . 1 39 39 LYS HB2 H 1 1.717 0 . . . . . . A 39 LYS HB2 . 36363 1 287 . 1 . 1 39 39 LYS HB3 H 1 1.717 0 . . . . . . A 39 LYS HB3 . 36363 1 288 . 1 . 1 39 39 LYS HG2 H 1 1.21 0 . . . . . . A 39 LYS HG2 . 36363 1 289 . 1 . 1 39 39 LYS HG3 H 1 1.21 0 . . . . . . A 39 LYS HG3 . 36363 1 290 . 1 . 1 39 39 LYS HD2 H 1 1.576 0 . . . . . . A 39 LYS HD2 . 36363 1 291 . 1 . 1 39 39 LYS HD3 H 1 1.576 0 . . . . . . A 39 LYS HD3 . 36363 1 292 . 1 . 1 39 39 LYS HE2 H 1 2.883 0 . . . . . . A 39 LYS HE2 . 36363 1 293 . 1 . 1 39 39 LYS HE3 H 1 2.883 0 . . . . . . A 39 LYS HE3 . 36363 1 stop_ save_