data_36386 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36386 _Entry.Title ; Solution structure of Acm2-precursor peptide of Heat-stable enterotoxin produced by Enterotoxigenic Escherichia coli ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-09-18 _Entry.Accession_date 2021-01-29 _Entry.Last_release_date 2021-01-29 _Entry.Original_release_date 2021-01-29 _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 S. Shimamoto S. . . . 36386 2 Y. Hidaka Y. . . . 36386 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Heat-stable enterotoxin' . 36386 STh . 36386 STh(6-18) . 36386 TOXIN . 36386 'topological isomer' . 36386 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36386 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 56 36386 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 . . 2025-10-24 . original BMRB . 36386 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7D37 'BMRB Entry Tracking System' 36386 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36386 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33096591 _Citation.DOI 10.3390/molecules25204798 _Citation.Full_citation . _Citation.Title ; Topological Regulation of the Bioactive Conformation of a Disulfide-Rich Peptide, Heat-Stable Enterotoxin. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Molecules _Citation.Journal_name_full 'Molecules (Basel, Switzerland)' _Citation.Journal_volume 25 _Citation.Journal_issue 20 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1420-3049 _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 4798 _Citation.Page_last 4798 _Citation.Year 2020 _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 Shiegru Shimamoto S. . . . 36386 1 2 Mayu Fukutsuji M. . . . 36386 1 3 Toi Osumi T. . . . 36386 1 4 Masaya Goto M. . . . 36386 1 5 Hiroshi Toyoda H. . . . 36386 1 6 Yuji Hidaka Y. . . . 36386 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36386 _Assembly.ID 1 _Assembly.Name 'Acm2-precursor peptide Heat-stable enterotoxin produced by Enterotoxigenic Escherichia coli' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _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 1461.751 _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 . . . . . . 36386 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 1 1 SG . 1 entity_1 1 CYS 6 6 SG . . A 1 CYS SG . . A 6 CYS SG 36386 1 2 disulfide sing . 1 entity_1 1 CYS 5 5 SG . 1 entity_1 1 CYS 13 13 SG . . A 5 CYS SG . . A 13 CYS SG 36386 1 3 covalent sing . 1 entity_1 1 CYS 1 1 C . 1 entity_1 1 CY1 2 2 N . . A 1 CYS C . . A 2 CY1 N 36386 1 4 covalent sing . 1 entity_1 1 CY1 2 2 C . 1 entity_1 1 GLU 3 3 N . . A 2 CY1 C . . A 3 GLU N 36386 1 5 covalent sing . 1 entity_1 1 ALA 9 9 C . 1 entity_1 1 CY1 10 10 N . . A 9 ALA C . . A 10 CY1 N 36386 1 6 covalent sing . 1 entity_1 1 CY1 10 10 C . 1 entity_1 1 THR 11 11 N . . A 10 CY1 C . . A 11 THR N 36386 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 1 1 HG A 1 CYS HG 36386 1 2 . 1 . CYS 6 6 HG A 6 CYS HG 36386 1 3 . 1 . CYS 5 5 HG A 5 CYS HG 36386 1 4 . 1 . CYS 13 13 HG A 13 CYS HG 36386 1 5 . 1 . CYS 1 1 OXT A 1 CYS OXT 36386 1 6 . 1 . CY1 2 2 H2 A 2 CY1 H2 36386 1 7 . 1 . CY1 2 2 OXT A 2 CY1 OXT 36386 1 8 . 1 . GLU 3 3 H2 A 3 GLU H2 36386 1 9 . 1 . ALA 9 9 OXT A 9 ALA OXT 36386 1 10 . 1 . CY1 10 10 H2 A 10 CY1 H2 36386 1 11 . 1 . CY1 10 10 OXT A 10 CY1 OXT 36386 1 12 . 1 . THR 11 11 H2 A 11 THR H2 36386 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 CYS 1 . A 1 CYS . start . . 36386 1 . 1 1 10 CY1 10 . A 10 CY1 . middle . . 36386 1 . 1 1 11 THR 11 . A 11 THR . middle . . 36386 1 . 1 1 12 GLY 12 . A 12 GLY . middle no . 36386 1 . 1 1 13 CYS 13 . A 13 CYS . end . . 36386 1 . 1 1 2 CY1 2 . A 2 CY1 . middle . . 36386 1 . 1 1 3 GLU 3 . A 3 GLU . middle . . 36386 1 . 1 1 4 LEU 4 . A 4 LEU . middle . . 36386 1 . 1 1 5 CYS 5 . A 5 CYS . middle . . 36386 1 . 1 1 6 CYS 6 . A 6 CYS . middle . . 36386 1 . 1 1 7 ASN 7 . A 7 ASN . middle . . 36386 1 . 1 1 8 PRO 8 . A 8 PRO . middle no . 36386 1 . 1 1 9 ALA 9 . A 9 ALA . middle . . 36386 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36386 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CYS-CY1-GLU-LEU-CYS-CYS-ASN-PRO-ALA-CY1-THR-GLY-CYS _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 ; CXELCCNPAXTGC ; _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 yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 13 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1461.751 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 CYS . 36386 1 2 2 CY1 $chem_comp_CY1 36386 1 3 3 GLU . 36386 1 4 4 LEU . 36386 1 5 5 CYS . 36386 1 6 6 CYS . 36386 1 7 7 ASN . 36386 1 8 8 PRO . 36386 1 9 9 ALA . 36386 1 10 10 CY1 $chem_comp_CY1 36386 1 11 11 THR . 36386 1 12 12 GLY . 36386 1 13 13 CYS . 36386 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 . CYS 1 1 36386 1 . CY1 2 2 36386 1 . GLU 3 3 36386 1 . LEU 4 4 36386 1 . CYS 5 5 36386 1 . CYS 6 6 36386 1 . ASN 7 7 36386 1 . PRO 8 8 36386 1 . ALA 9 9 36386 1 . CY1 10 10 36386 1 . THR 11 11 36386 1 . GLY 12 12 36386 1 . CYS 13 13 36386 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 36386 _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 . 562 'no natural source' . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 36386 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 36386 _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 . 'chemical synthesis' unidentified . . . . . . . . . . . . . . . 36386 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CY1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CY1 _Chem_comp.Entry_ID 36386 _Chem_comp.ID CY1 _Chem_comp.Provenance PDB _Chem_comp.Name ACETAMIDOMETHYLCYSTEINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code CY1 _Chem_comp.PDB_code CY1 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code C _Chem_comp.Three_letter_code CY1 _Chem_comp.Number_atoms_all 24 _Chem_comp.Number_atoms_nh 12 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H12N2O3S/c1-4(9)8-3-12-2-5(7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID CYS _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H12 N2 O3 S' _Chem_comp.Formula_weight 192.236 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1D5M _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(=O)NCSCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 36386 CY1 CC(=O)NCSC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 36386 CY1 CC(=O)NCSC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 36386 CY1 CC(=O)NCSC[CH](N)C(O)=O SMILES CACTVS 3.341 36386 CY1 InChI=1S/C6H12N2O3S/c1-4(9)8-3-12-2-5(7)6(10)11/h5H,2-3,7H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1 InChI InChI 1.03 36386 CY1 O=C(NCSCC(C(=O)O)N)C SMILES ACDLabs 10.04 36386 CY1 QFQYGJMNIDGZSG-YFKPBYRVSA-N InChIKey InChI 1.03 36386 CY1 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-3-(acetamidomethylsulfanyl)-2-amino-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 36386 CY1 S-[(acetylamino)methyl]-L-cysteine 'SYSTEMATIC NAME' ACDLabs 10.04 36386 CY1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . 21.951 . 26.116 . 28.902 . 1.539 -0.873 -2.034 1 . 36386 CY1 CA CA CA CA . C . . R 0 . . . 1 N N . . . . 22.766 . 25.062 . 28.334 . 0.120 -0.577 -2.272 2 . 36386 CY1 CB CB CB CB . C . . N 0 . . . 1 N N . . . . 23.081 . 24.047 . 29.421 . -0.424 0.266 -1.118 3 . 36386 CY1 SG SG SG SG . S . . N 0 . . . 1 N N . . . . 21.496 . 23.070 . 29.750 . -0.249 -0.650 0.437 4 . 36386 CY1 CD CD CD CD . C . . N 0 . . . 1 N N . . . . 21.734 . 22.392 . 31.375 . -0.954 0.554 1.594 5 . 36386 CY1 NE NE NE NE . N . . N 0 . . . 1 N N . . . . 21.558 . 20.943 . 31.511 . -0.914 0.008 2.953 6 . 36386 CY1 CZ CZ CZ CZ . C . . N 0 . . . 1 N N . . . . 21.944 . 20.022 . 30.630 . 0.161 0.225 3.735 7 . 36386 CY1 OAC OAC OAC OAC . O . . N 0 . . . 1 N N . . . . 22.505 . 20.284 . 29.565 . 1.096 0.872 3.314 8 . 36386 CY1 CM CM CM CM . C . . N 0 . . . 1 N N . . . . 21.637 . 18.570 . 31.015 . 0.202 -0.336 5.133 9 . 36386 CY1 C C C C . C . . N 0 . . . 1 N N . . . . 22.011 . 24.333 . 27.235 . -0.025 0.184 -3.564 10 . 36386 CY1 O O O O . O . . N 0 . . . 1 N N . . . . 20.784 . 24.148 . 27.330 . 0.864 0.909 -3.941 11 . 36386 CY1 OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 22.720 . 23.968 . 26.165 . -1.143 0.057 -4.295 12 . 36386 CY1 H H H H . H . . N 0 . . . 1 N N . . . . 21.739 . 26.797 . 28.172 . 1.600 -1.287 -1.117 13 . 36386 CY1 H2 H2 H2 HN1 . H . . N 0 . . . 1 N Y . . . . 22.382 . 26.543 . 29.721 . 2.016 0.015 -1.983 14 . 36386 CY1 HA HA HA HA . H . . N 0 . . . 1 N N . . . . 23.693 . 25.518 . 27.916 . -0.439 -1.510 -2.335 15 . 36386 CY1 HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 N N . . . . 23.951 . 23.396 . 29.171 . -1.477 0.485 -1.294 16 . 36386 CY1 HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 N N . . . . 23.507 . 24.510 . 30.341 . 0.135 1.199 -1.054 17 . 36386 CY1 HD2 HD2 HD2 HD1 . H . . N 0 . . . 1 N N . . . . 22.738 . 22.685 . 31.760 . -1.988 0.763 1.317 18 . 36386 CY1 HD3 HD3 HD3 HD2 . H . . N 0 . . . 1 N N . . . . 21.074 . 22.920 . 32.102 . -0.375 1.477 1.556 19 . 36386 CY1 HE HE HE HE1 . H . . N 0 . . . 1 N N . . . . 21.108 . 20.521 . 32.323 . -1.662 -0.509 3.290 20 . 36386 CY1 HM1 HM1 HM1 1HM . H . . N 0 . . . 1 N N . . . . 21.960 . 17.798 . 30.277 . 1.143 -0.060 5.608 21 . 36386 CY1 HM2 HM2 HM2 2HM . H . . N 0 . . . 1 N N . . . . 22.067 . 18.342 . 32.018 . -0.628 0.066 5.711 22 . 36386 CY1 HM3 HM3 HM3 3HM . H . . N 0 . . . 1 N N . . . . 20.550 . 18.455 . 31.235 . 0.123 -1.423 5.090 23 . 36386 CY1 HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 22.248 . 23.512 . 25.478 . -1.236 0.546 -5.125 24 . 36386 CY1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA N N 1 . 36386 CY1 2 . SING N H N N 2 . 36386 CY1 3 . SING N H2 N N 3 . 36386 CY1 4 . SING CA CB N N 4 . 36386 CY1 5 . SING CA C N N 5 . 36386 CY1 6 . SING CA HA N N 6 . 36386 CY1 7 . SING CB SG N N 7 . 36386 CY1 8 . SING CB HB2 N N 8 . 36386 CY1 9 . SING CB HB3 N N 9 . 36386 CY1 10 . SING SG CD N N 10 . 36386 CY1 11 . SING CD NE N N 11 . 36386 CY1 12 . SING CD HD2 N N 12 . 36386 CY1 13 . SING CD HD3 N N 13 . 36386 CY1 14 . SING NE CZ N N 14 . 36386 CY1 15 . SING NE HE N N 15 . 36386 CY1 16 . DOUB CZ OAC N N 16 . 36386 CY1 17 . SING CZ CM N N 17 . 36386 CY1 18 . SING CM HM1 N N 18 . 36386 CY1 19 . SING CM HM2 N N 19 . 36386 CY1 20 . SING CM HM3 N N 20 . 36386 CY1 21 . DOUB C O N N 21 . 36386 CY1 22 . SING C OXT N N 22 . 36386 CY1 23 . SING OXT HXT N N 23 . 36386 CY1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36386 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '2 mg/mL Acm2-precursor peptide of STh, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Acm2-precursor peptide of STh' 'natural abundance' 1 $assembly 1 $entity_1 . peptide 2 . . mg/mL . . . . 36386 1 2 D2O [U-2H] . . . . . solvent 100 . . % . . . . 36386 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 36386 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '2 mg/mL Acm2-precursor peptide of STh, 90% H2O/10% D2O' _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 'Acm2-precursor peptide of STh' 'natural abundance' 1 $assembly 1 $entity_1 . peptide 2 . . mg/mL . . . . 36386 2 2 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36386 2 3 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36386 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 36386 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details conditions_1 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' 1 . mM 36386 1 pH 3.0 . pH 36386 1 pressure 1.0 . atm 36386 1 temperature 298.15 . K 36386 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36386 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 36386 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 36386 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 36386 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer JEOL _NMR_spectrometer.Model JNM-ECA800 _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 36386 _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 JEOL JNM-ECA800 . 800 . . . 36386 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 36386 _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 DQF-COSY' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36386 1 2 '2D DQF-COSY' . . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36386 1 3 '2D 1H-1H NOESY' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36386 1 4 '2D 1H-1H NOESY' . . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36386 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 36386 _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 DSS 'methyl protons' . . . . ppm 0 external direct 1.0 . . . . . 36386 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 36386 _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 . _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 DQF-COSY' 1 $sample_1 isotropic 36386 1 2 '2D DQF-COSY' 2 $sample_2 isotropic 36386 1 3 '2D 1H-1H NOESY' 1 $sample_1 isotropic 36386 1 4 '2D 1H-1H NOESY' 2 $sample_2 isotropic 36386 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 CYS HA H 1 4.445 0.010 . 1 . . . . A 1 CYS HA . 36386 1 2 . 1 . 1 1 1 CYS HB2 H 1 3.350 0.010 . 2 . . . . A 1 CYS HB2 . 36386 1 3 . 1 . 1 2 2 CY1 H H 1 8.757 0.010 . 1 . . . . A 2 CY1 H . 36386 1 4 . 1 . 1 2 2 CY1 HA H 1 4.760 0.010 . 1 . . . . A 2 CY1 HA . 36386 1 5 . 1 . 1 2 2 CY1 HB3 H 1 3.050 0.010 . 1 . . . . A 2 CY1 HB3 . 36386 1 6 . 1 . 1 3 3 GLU H H 1 7.908 0.010 . 1 . . . . A 3 GLU H . 36386 1 7 . 1 . 1 3 3 GLU HA H 1 4.284 0.010 . 1 . . . . A 3 GLU HA . 36386 1 8 . 1 . 1 3 3 GLU HB2 H 1 2.004 0.010 . 1 . . . . A 3 GLU HB2 . 36386 1 9 . 1 . 1 3 3 GLU HB3 H 1 2.170 0.010 . 1 . . . . A 3 GLU HB3 . 36386 1 10 . 1 . 1 3 3 GLU HG2 H 1 2.431 0.010 . 2 . . . . A 3 GLU HG2 . 36386 1 11 . 1 . 1 4 4 LEU H H 1 8.001 0.010 . 1 . . . . A 4 LEU H . 36386 1 12 . 1 . 1 4 4 LEU HA H 1 4.073 0.010 . 1 . . . . A 4 LEU HA . 36386 1 13 . 1 . 1 4 4 LEU HB2 H 1 1.566 0.010 . 1 . . . . A 4 LEU HB2 . 36386 1 14 . 1 . 1 4 4 LEU HB3 H 1 1.636 0.010 . 1 . . . . A 4 LEU HB3 . 36386 1 15 . 1 . 1 4 4 LEU HG H 1 1.600 0.010 . 1 . . . . A 4 LEU HG . 36386 1 16 . 1 . 1 4 4 LEU HD11 H 1 0.804 0.010 . 1 . . . . A 4 LEU HD11 . 36386 1 17 . 1 . 1 4 4 LEU HD12 H 1 0.804 0.010 . 1 . . . . A 4 LEU HD12 . 36386 1 18 . 1 . 1 4 4 LEU HD13 H 1 0.804 0.010 . 1 . . . . A 4 LEU HD13 . 36386 1 19 . 1 . 1 4 4 LEU HD21 H 1 0.850 0.010 . 1 . . . . A 4 LEU HD21 . 36386 1 20 . 1 . 1 4 4 LEU HD22 H 1 0.850 0.010 . 1 . . . . A 4 LEU HD22 . 36386 1 21 . 1 . 1 4 4 LEU HD23 H 1 0.850 0.010 . 1 . . . . A 4 LEU HD23 . 36386 1 22 . 1 . 1 5 5 CYS H H 1 8.029 0.010 . 1 . . . . A 5 CYS H . 36386 1 23 . 1 . 1 5 5 CYS HA H 1 4.662 0.010 . 1 . . . . A 5 CYS HA . 36386 1 24 . 1 . 1 5 5 CYS HB2 H 1 3.005 0.010 . 1 . . . . A 5 CYS HB2 . 36386 1 25 . 1 . 1 5 5 CYS HB3 H 1 3.171 0.010 . 1 . . . . A 5 CYS HB3 . 36386 1 26 . 1 . 1 6 6 CYS H H 1 8.195 0.010 . 1 . . . . A 6 CYS H . 36386 1 27 . 1 . 1 6 6 CYS HA H 1 4.614 0.010 . 1 . . . . A 6 CYS HA . 36386 1 28 . 1 . 1 6 6 CYS HB2 H 1 3.005 0.010 . 2 . . . . A 6 CYS HB2 . 36386 1 29 . 1 . 1 7 7 ASN H H 1 7.762 0.010 . 1 . . . . A 7 ASN H . 36386 1 30 . 1 . 1 7 7 ASN HA H 1 4.970 0.010 . 1 . . . . A 7 ASN HA . 36386 1 31 . 1 . 1 7 7 ASN HB2 H 1 2.711 0.010 . 1 . . . . A 7 ASN HB2 . 36386 1 32 . 1 . 1 7 7 ASN HB3 H 1 3.046 0.010 . 1 . . . . A 7 ASN HB3 . 36386 1 33 . 1 . 1 8 8 PRO HA H 1 4.321 0.010 . 1 . . . . A 8 PRO HA . 36386 1 34 . 1 . 1 8 8 PRO HB2 H 1 2.251 0.010 . 2 . . . . A 8 PRO HB2 . 36386 1 35 . 1 . 1 8 8 PRO HG2 H 1 1.915 0.010 . 2 . . . . A 8 PRO HG2 . 36386 1 36 . 1 . 1 8 8 PRO HD2 H 1 3.759 0.010 . 2 . . . . A 8 PRO HD2 . 36386 1 37 . 1 . 1 9 9 ALA H H 1 7.966 0.010 . 1 . . . . A 9 ALA H . 36386 1 38 . 1 . 1 9 9 ALA HA H 1 4.245 0.010 . 1 . . . . A 9 ALA HA . 36386 1 39 . 1 . 1 9 9 ALA HB1 H 1 1.316 0.010 . 1 . . . . A 9 ALA HB1 . 36386 1 40 . 1 . 1 9 9 ALA HB2 H 1 1.316 0.010 . 1 . . . . A 9 ALA HB2 . 36386 1 41 . 1 . 1 9 9 ALA HB3 H 1 1.316 0.010 . 1 . . . . A 9 ALA HB3 . 36386 1 42 . 1 . 1 10 10 CY1 H H 1 7.732 0.010 . 1 . . . . A 10 CY1 H . 36386 1 43 . 1 . 1 10 10 CY1 HA H 1 4.512 0.010 . 1 . . . . A 10 CY1 HA . 36386 1 44 . 1 . 1 10 10 CY1 HB3 H 1 3.122 0.010 . 1 . . . . A 10 CY1 HB3 . 36386 1 45 . 1 . 1 11 11 THR H H 1 7.975 0.010 . 1 . . . . A 11 THR H . 36386 1 46 . 1 . 1 11 11 THR HA H 1 4.211 0.010 . 1 . . . . A 11 THR HA . 36386 1 47 . 1 . 1 11 11 THR HB H 1 4.183 0.010 . 1 . . . . A 11 THR HB . 36386 1 48 . 1 . 1 11 11 THR HG21 H 1 1.169 0.010 . 1 . . . . A 11 THR HG21 . 36386 1 49 . 1 . 1 11 11 THR HG22 H 1 1.169 0.010 . 1 . . . . A 11 THR HG22 . 36386 1 50 . 1 . 1 11 11 THR HG23 H 1 1.169 0.010 . 1 . . . . A 11 THR HG23 . 36386 1 51 . 1 . 1 12 12 GLY H H 1 8.310 0.010 . 1 . . . . A 12 GLY H . 36386 1 52 . 1 . 1 12 12 GLY HA2 H 1 3.846 0.010 . 1 . . . . A 12 GLY HA2 . 36386 1 53 . 1 . 1 12 12 GLY HA3 H 1 4.059 0.010 . 1 . . . . A 12 GLY HA3 . 36386 1 54 . 1 . 1 13 13 CYS H H 1 7.839 0.010 . 1 . . . . A 13 CYS H . 36386 1 55 . 1 . 1 13 13 CYS HA H 1 4.690 0.010 . 1 . . . . A 13 CYS HA . 36386 1 56 . 1 . 1 13 13 CYS HB2 H 1 3.125 0.010 . 2 . . . . A 13 CYS HB2 . 36386 1 stop_ save_