data_36522 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36522 _Entry.Title ; Solution structure of cysteine-rich peptide Bidentatide (Achyranthes bidentata peptide) with glycation ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-11-23 _Entry.Accession_date 2023-08-02 _Entry.Last_release_date 2023-08-02 _Entry.Original_release_date 2023-08-02 _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 Y. Feng Y. . . . 36522 2 M. He M. . . . 36522 3 X. Zhang X. . . . 36522 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Cysteine rich peptides' . 36522 'PLANT PROTEIN' . 36522 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36522 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 103 36522 '15N chemical shifts' 30 36522 '1H chemical shifts' 208 36522 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 . . 2025-10-27 . original BMRB . 36522 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 36497 ; Solution structure of S3C mutant of carbohydrate binding module (CBM) of the glycoside hydrolase Family 7 cellobiohydrolase from Trichoderma reesei ; 36522 BMRB 36521 'Solution structure of cysteine-rich peptide Bidentatide (Achyranthes bidentata peptide)' 36522 PDB 8HJD 'BMRB Entry Tracking System' 36522 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36522 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36270560 _Citation.DOI 10.1016/j.fitote.2022.105338 _Citation.Full_citation . _Citation.Title ; Discovery of a cysteine-rich peptide with glycation modification from Achyranthes bidentata Blume. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Fitoterapia _Citation.Journal_name_full Fitoterapia _Citation.Journal_volume 163 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 0367-326X _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 105338 _Citation.Page_last 105338 _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 Meixi He M. . . . 36522 1 2 Yingang Feng Y. . . . 36522 1 3 Yi Wang Y. . . . 36522 1 4 Mengchun Cheng M. . . . 36522 1 5 Xiaozhe Zhang X. . . . 36522 1 6 Lihua Zhang L. . . . 36522 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36522 _Assembly.ID 1 _Assembly.Name Gly-bidentatide _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _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 3606.151 _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 . . . . . . 36522 1 2 entity_BDF 2 $entity_BDF B A yes . . . . . . 36522 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 17 17 SG . . A 1 CYS SG . . A 17 CYS SG 36522 1 2 disulfide sing . 1 entity_1 1 CYS 8 8 SG . 1 entity_1 1 CYS 21 21 SG . . A 8 CYS SG . . A 21 CYS SG 36522 1 3 disulfide sing . 1 entity_1 1 CYS 16 16 SG . 1 entity_1 1 CYS 32 32 SG . . A 16 CYS SG . . A 32 CYS SG 36522 1 4 covalent sing . 1 entity_1 1 CYS 1 1 N . 2 entity_BDF 2 BDF 1 1 C1 . . A 1 CYS N . . A 101 BDF C1 36522 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 36522 1 2 . 1 . CYS 17 17 HG A 17 CYS HG 36522 1 3 . 1 . CYS 8 8 HG A 8 CYS HG 36522 1 4 . 1 . CYS 21 21 HG A 21 CYS HG 36522 1 5 . 1 . CYS 16 16 HG A 16 CYS HG 36522 1 6 . 1 . CYS 32 32 HG A 32 CYS HG 36522 1 7 . 1 . CYS 1 1 H2 A 1 CYS H2 36522 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 . . 36522 1 . 1 1 10 PRO 10 . A 10 PRO . middle no . 36522 1 . 1 1 11 GLY 11 . A 11 GLY . middle no . 36522 1 . 1 1 12 ALA 12 . A 12 ALA . middle . . 36522 1 . 1 1 13 GLN 13 . A 13 GLN . middle . . 36522 1 . 1 1 14 HIS 14 . A 14 HIS . middle . . 36522 1 . 1 1 15 ASN 15 . A 15 ASN . middle . . 36522 1 . 1 1 16 CYS 16 . A 16 CYS . middle . . 36522 1 . 1 1 17 CYS 17 . A 17 CYS . middle . . 36522 1 . 1 1 18 SER 18 . A 18 SER . middle . . 36522 1 . 1 1 19 GLY 19 . A 19 GLY . middle no . 36522 1 . 1 1 2 LEU 2 . A 2 LEU . middle . . 36522 1 . 1 1 20 VAL 20 . A 20 VAL . middle . . 36522 1 . 1 1 21 CYS 21 . A 21 CYS . middle . . 36522 1 . 1 1 22 VAL 22 . A 22 VAL . middle . . 36522 1 . 1 1 23 PRO 23 . A 23 PRO . middle no . 36522 1 . 1 1 24 ILE 24 . A 24 ILE . middle . . 36522 1 . 1 1 25 VAL 25 . A 25 VAL . middle . . 36522 1 . 1 1 26 THR 26 . A 26 THR . middle . . 36522 1 . 1 1 27 ILE 27 . A 27 ILE . middle . . 36522 1 . 1 1 28 PHE 28 . A 28 PHE . middle . . 36522 1 . 1 1 29 TYR 29 . A 29 TYR . middle . . 36522 1 . 1 1 3 GLU 3 . A 3 GLU . middle . . 36522 1 . 1 1 30 GLY 30 . A 30 GLY . middle no . 36522 1 . 1 1 31 VAL 31 . A 31 VAL . middle . . 36522 1 . 1 1 32 CYS 32 . A 32 CYS . middle . . 36522 1 . 1 1 33 TYR 33 . A 33 TYR . end . . 36522 1 . 1 1 4 SER 4 . A 4 SER . middle . . 36522 1 . 1 1 5 GLY 5 . A 5 GLY . middle no . 36522 1 . 1 1 6 THR 6 . A 6 THR . middle . . 36522 1 . 1 1 7 SER 7 . A 7 SER . middle . . 36522 1 . 1 1 8 CYS 8 . A 8 CYS . middle . . 36522 1 . 1 1 9 ILE 9 . A 9 ILE . middle . . 36522 1 . 2 2 1 BDF 1 . A 101 BDF . . . . 36522 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36522 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Gly-bidentatide _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 ; CLESGTSCIPGAQHNCCSGV CVPIVTIFYGVCY ; _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 33 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method nat _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3425.995 _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 . 36522 1 2 2 LEU . 36522 1 3 3 GLU . 36522 1 4 4 SER . 36522 1 5 5 GLY . 36522 1 6 6 THR . 36522 1 7 7 SER . 36522 1 8 8 CYS . 36522 1 9 9 ILE . 36522 1 10 10 PRO . 36522 1 11 11 GLY . 36522 1 12 12 ALA . 36522 1 13 13 GLN . 36522 1 14 14 HIS . 36522 1 15 15 ASN . 36522 1 16 16 CYS . 36522 1 17 17 CYS . 36522 1 18 18 SER . 36522 1 19 19 GLY . 36522 1 20 20 VAL . 36522 1 21 21 CYS . 36522 1 22 22 VAL . 36522 1 23 23 PRO . 36522 1 24 24 ILE . 36522 1 25 25 VAL . 36522 1 26 26 THR . 36522 1 27 27 ILE . 36522 1 28 28 PHE . 36522 1 29 29 TYR . 36522 1 30 30 GLY . 36522 1 31 31 VAL . 36522 1 32 32 CYS . 36522 1 33 33 TYR . 36522 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 36522 1 . LEU 2 2 36522 1 . GLU 3 3 36522 1 . SER 4 4 36522 1 . GLY 5 5 36522 1 . THR 6 6 36522 1 . SER 7 7 36522 1 . CYS 8 8 36522 1 . ILE 9 9 36522 1 . PRO 10 10 36522 1 . GLY 11 11 36522 1 . ALA 12 12 36522 1 . GLN 13 13 36522 1 . HIS 14 14 36522 1 . ASN 15 15 36522 1 . CYS 16 16 36522 1 . CYS 17 17 36522 1 . SER 18 18 36522 1 . GLY 19 19 36522 1 . VAL 20 20 36522 1 . CYS 21 21 36522 1 . VAL 22 22 36522 1 . PRO 23 23 36522 1 . ILE 24 24 36522 1 . VAL 25 25 36522 1 . THR 26 26 36522 1 . ILE 27 27 36522 1 . PHE 28 28 36522 1 . TYR 29 29 36522 1 . GLY 30 30 36522 1 . VAL 31 31 36522 1 . CYS 32 32 36522 1 . TYR 33 33 36522 1 stop_ save_ save_entity_BDF _Entity.Sf_category entity _Entity.Sf_framecode entity_BDF _Entity.Entry_ID 36522 _Entity.ID 2 _Entity.BMRB_code BDF _Entity.Name beta-D-fructopyranose _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID BDF _Entity.Nonpolymer_comp_label $chem_comp_BDF _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 180.156 _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 1 101 BDF $chem_comp_BDF 36522 2 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 36522 _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 . 384659 organism . 'Achyranthes bidentata' . . . Eukaryota Viridiplantae Achyranthes bidentata . . . . . . . . . . . . . 36522 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_BDF _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_BDF _Chem_comp.Entry_ID 36522 _Chem_comp.ID BDF _Chem_comp.Provenance PDB _Chem_comp.Name BETA-D-FRUCTOPYRANOSE _Chem_comp.Type 'D-SACCHARIDE, BETA LINKING' _Chem_comp.BMRB_code BDF _Chem_comp.PDB_code BDF _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 . _Chem_comp.Three_letter_code BDF _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/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/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 . _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 O6' _Chem_comp.Formula_weight 180.156 _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 1N3Q _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 C1C(C(C(C(O1)(CO)O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 36522 BDF C1[C@H]([C@H]([C@@H]([C@](O1)(CO)O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 36522 BDF InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1 InChI InChI 1.03 36522 BDF LKDRXBCSQODPBY-ARQDHWQXSA-N InChIKey InChI 1.03 36522 BDF OC1C(O)(OCC(O)C1O)CO SMILES ACDLabs 10.04 36522 BDF OC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.341 36522 BDF OC[C]1(O)OC[CH](O)[CH](O)[CH]1O SMILES CACTVS 3.341 36522 BDF 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,3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 36522 BDF DFrupb 'CONDENSED IUPAC CARBOHYDRATE SYMBOL' GMML 1.0 36522 BDF Fru 'SNFG CARBOHYDRATE SYMBOL' GMML 1.0 36522 BDF b-D-Frup 'IUPAC CARBOHYDRATE SYMBOL' PDB-CARE 1.0 36522 BDF b-D-fructopyranose 'COMMON NAME' GMML 1.0 36522 BDF beta-D-fructopyranose 'SYSTEMATIC NAME' ACDLabs 10.04 36522 BDF 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 C1 C1 C1 C1 . C . . N 0 . . . 1 N N . . . . -2.883 . -16.858 . -16.449 . 0.442 0.733 2.191 1 . 36522 BDF C2 C2 C2 C2 . C . . R 0 . . . 1 N N . . . . -1.962 . -16.425 . -17.579 . 0.031 -0.052 0.944 2 . 36522 BDF C3 C3 C3 C3 . C . . S 0 . . . 1 N N . . . . -1.942 . -14.877 . -17.738 . 0.910 0.369 -0.234 3 . 36522 BDF C4 C4 C4 C4 . C . . R 0 . . . 1 N N . . . . -1.212 . -14.499 . -19.032 . 0.515 -0.448 -1.469 4 . 36522 BDF C5 C5 C5 C5 . C . . R 0 . . . 1 N N . . . . -1.765 . -15.228 . -20.254 . -0.993 -0.295 -1.694 5 . 36522 BDF C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . -1.760 . -16.721 . -19.976 . -1.730 -0.665 -0.405 6 . 36522 BDF O1 O1 O1 O1 . O . . N 0 . . . 1 N N . . . . -4.221 . -16.413 . -16.631 . -0.376 0.338 3.294 7 . 36522 BDF O2 O2 O2 O2 . O . . N 0 . . . 1 N Y . . . . -0.634 . -16.918 . -17.382 . 0.199 -1.450 1.187 8 . 36522 BDF O3 O3 O3 O3 . O . . N 0 . . . 1 N N . . . . -1.250 . -14.269 . -16.633 . 2.282 0.124 0.080 9 . 36522 BDF O4 O4 O4 O4 . O . . N 0 . . . 1 N N . . . . -1.279 . -13.085 . -19.244 . 1.221 0.033 -2.614 10 . 36522 BDF O5 O5 O5 O5 . O . . N 0 . . . 1 N N . . . . -3.115 . -14.805 . -20.534 . -1.292 1.057 -2.044 11 . 36522 BDF O6 O6 O6 O6 . O . . N 0 . . . 1 N N . . . . -2.518 . -17.003 . -18.769 . -1.337 0.215 0.645 12 . 36522 BDF H11 H11 H11 1H1 . H . . N 0 . . . 1 N N . . . . -2.845 . -17.962 . -16.303 . 0.314 1.800 2.007 13 . 36522 BDF H12 H12 H12 2H1 . H . . N 0 . . . 1 N N . . . . -2.483 . -16.531 . -15.460 . 1.487 0.527 2.422 14 . 36522 BDF H3 H3 H3 H3 . H . . N 0 . . . 1 N N . . . . -2.995 . -14.513 . -17.767 . 0.766 1.430 -0.438 15 . 36522 BDF H4 H4 H4 H4 . H . . N 0 . . . 1 N N . . . . -0.150 . -14.815 . -18.906 . 0.755 -1.499 -1.306 16 . 36522 BDF H5 H5 H5 H5 . H . . N 0 . . . 1 N N . . . . -1.126 . -14.990 . -21.136 . -1.311 -0.959 -2.499 17 . 36522 BDF H61 H61 H61 1H6 . H . . N 0 . . . 1 N N . . . . -2.128 . -17.310 . -20.848 . -1.484 -1.690 -0.128 18 . 36522 BDF H62 H62 H62 2H6 . H . . N 0 . . . 1 N N . . . . -0.725 . -17.133 . -19.926 . -2.805 -0.582 -0.565 19 . 36522 BDF HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 N Y . . . . -4.796 . -16.683 . -15.925 . -0.085 0.855 4.057 20 . 36522 BDF HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 N Y . . . . -0.058 . -16.647 . -18.087 . -0.368 -1.674 1.936 21 . 36522 BDF HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 N Y . . . . -1.237 . -13.324 . -16.730 . 2.799 0.396 -0.690 22 . 36522 BDF HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 N Y . . . . -0.826 . -12.850 . -20.045 . 0.932 -0.500 -3.366 23 . 36522 BDF HO5 HO5 HO5 HO5 . H . . N 0 . . . 1 N Y . . . . -3.459 . -15.258 . -21.294 . -2.249 1.108 -2.170 24 . 36522 BDF 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 C1 C2 N N 1 . 36522 BDF 2 . SING C1 O1 N N 2 . 36522 BDF 3 . SING C1 H11 N N 3 . 36522 BDF 4 . SING C1 H12 N N 4 . 36522 BDF 5 . SING C2 C3 N N 5 . 36522 BDF 6 . SING C2 O2 N N 6 . 36522 BDF 7 . SING C2 O6 N N 7 . 36522 BDF 8 . SING C3 C4 N N 8 . 36522 BDF 9 . SING C3 O3 N N 9 . 36522 BDF 10 . SING C3 H3 N N 10 . 36522 BDF 11 . SING C4 C5 N N 11 . 36522 BDF 12 . SING C4 O4 N N 12 . 36522 BDF 13 . SING C4 H4 N N 13 . 36522 BDF 14 . SING C5 C6 N N 14 . 36522 BDF 15 . SING C5 O5 N N 15 . 36522 BDF 16 . SING C5 H5 N N 16 . 36522 BDF 17 . SING C6 O6 N N 17 . 36522 BDF 18 . SING C6 H61 N N 18 . 36522 BDF 19 . SING C6 H62 N N 19 . 36522 BDF 20 . SING O1 HO1 N N 20 . 36522 BDF 21 . SING O2 HO2 N N 21 . 36522 BDF 22 . SING O3 HO3 N N 22 . 36522 BDF 23 . SING O4 HO4 N N 23 . 36522 BDF 24 . SING O5 HO5 N N 24 . 36522 BDF stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample1 _Sample.Sf_category sample _Sample.Sf_framecode sample1 _Sample.Entry_ID 36522 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 4 mg/mL Gly-bidentatide, 10 % v/v [U-2H] D2O, 60 % v/v H2O, 30 % v/v [U-2H] acetonitrile, 0.01 % w/v DSS, 60% H2O/10% D2O/30% ACN ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '60% H2O/10% D2O/30% ACN' _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 Gly-bidentatide 'natural abundance' 1 $assembly 1 $entity_1 . protein 4 . . mg/mL . . . . 36522 1 2 DSS 'natural abundance' . . . . . 'internal reference' 0.01 . . '% w/v' . . . . 36522 1 3 D2O [U-2H] . . . . . solvent 10 . . '% v/v' . . . . 36522 1 4 H2O 'natural abundance' . . . . . solvent 60 . . '% v/v' . . . . 36522 1 5 ACN 'natural abundance' . . . . . solvent 30 . . % . . . . 36522 1 stop_ save_ save_sample2 _Sample.Sf_category sample _Sample.Sf_framecode sample2 _Sample.Entry_ID 36522 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '4 mg/mL Gly-bidentatide, 70 % v/v [U-2H] D2O, 30 % v/v [U-2H] acetonitrile, 0.01 % w/v DSS, 70% D2O/30% ACN' _Sample.Aggregate_sample_number . _Sample.Solvent_system '70% D2O/30% ACN' _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 Gly-bidentatide 'natural abundance' 1 $assembly 1 $entity_1 . protein 4 . . mg/mL . . . . 36522 2 2 DSS 'natural abundance' . . . . . 'internal reference' 0.01 . . '% w/v' . . . . 36522 2 3 D2O [U-2H] . . . . . solvent 70 . . '% v/v' . . . . 36522 2 4 ACN 'natural abundance' . . . . . solvent 30 . . % . . . . 36522 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 36522 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details condition1 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 36522 1 pH 7 . 'Not defined' 36522 1 pressure 1 . atm 36522 1 temperature 298 . K 36522 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36522 _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' . . 36522 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 36522 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36522 _Software.ID 2 _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' . . 36522 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 36522 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36522 _Software.ID 3 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 36522 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 36522 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 36522 _Software.ID 4 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 36522 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 36522 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 36522 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 36522 _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 III' . 600 . . . 36522 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 36522 _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 NOESY' . . . . . . . . . . . . . 1 $sample1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36522 1 2 '2D 1H-1H TOCSY' . . . . . . . . . . . . . 1 $sample1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36522 1 3 '2D DQF-COSY' . . . . . . . . . . . . . 1 $sample1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36522 1 4 '2D 1H-13C HSQC' . . . . . . . . . . . . . 1 $sample1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36522 1 5 '2D 1H-15N HSQC' . . . . . . . . . . . . . 1 $sample1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36522 1 6 '2D 1H-13C HSQC-TOCSY' . . . . . . . . . . . . . 1 $sample1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36522 1 7 '2D 1H-1H NOESY' . . . . . . . . . . . . . 2 $sample2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36522 1 8 '2D 1H-1H TOCSY' . . . . . . . . . . . . . 2 $sample2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36522 1 9 '2D 1H-13C HSQC' . . . . . . . . . . . . . 2 $sample2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36522 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 36522 _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 C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 36522 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 36522 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 36522 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 36522 _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 1H-1H NOESY' 1 $sample1 isotropic 36522 1 2 '2D 1H-1H TOCSY' 1 $sample1 isotropic 36522 1 3 '2D DQF-COSY' 1 $sample1 isotropic 36522 1 4 '2D 1H-13C HSQC' 1 $sample1 isotropic 36522 1 5 '2D 1H-15N HSQC' 1 $sample1 isotropic 36522 1 6 '2D 1H-13C HSQC-TOCSY' 1 $sample1 isotropic 36522 1 7 '2D 1H-1H NOESY' 2 $sample2 isotropic 36522 1 8 '2D 1H-1H TOCSY' 2 $sample2 isotropic 36522 1 9 '2D 1H-13C HSQC' 2 $sample2 isotropic 36522 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 3.9250 0.02 . 1 . . . . A 1 CYS HA . 36522 1 2 . 1 . 1 1 1 CYS HB2 H 1 3.0840 0.02 . 2 . . . . A 1 CYS HB2 . 36522 1 3 . 1 . 1 1 1 CYS HB3 H 1 3.0840 0.02 . 2 . . . . A 1 CYS HB3 . 36522 1 4 . 1 . 1 1 1 CYS CA C 13 61.2660 0.3 . 1 . . . . A 1 CYS CA . 36522 1 5 . 1 . 1 1 1 CYS CB C 13 44.6750 0.3 . 1 . . . . A 1 CYS CB . 36522 1 6 . 1 . 1 2 2 LEU H H 1 9.0010 0.02 . 1 . . . . A 2 LEU H . 36522 1 7 . 1 . 1 2 2 LEU HA H 1 4.5470 0.02 . 1 . . . . A 2 LEU HA . 36522 1 8 . 1 . 1 2 2 LEU HB2 H 1 2.0950 0.02 . 2 . . . . A 2 LEU HB2 . 36522 1 9 . 1 . 1 2 2 LEU HB3 H 1 1.4720 0.02 . 2 . . . . A 2 LEU HB3 . 36522 1 10 . 1 . 1 2 2 LEU HG H 1 1.7020 0.02 . 1 . . . . A 2 LEU HG . 36522 1 11 . 1 . 1 2 2 LEU HD11 H 1 1.0150 0.02 . 2 . . . . A 2 LEU HD11 . 36522 1 12 . 1 . 1 2 2 LEU HD12 H 1 1.0150 0.02 . 2 . . . . A 2 LEU HD12 . 36522 1 13 . 1 . 1 2 2 LEU HD13 H 1 1.0150 0.02 . 2 . . . . A 2 LEU HD13 . 36522 1 14 . 1 . 1 2 2 LEU HD21 H 1 0.9160 0.02 . 2 . . . . A 2 LEU HD21 . 36522 1 15 . 1 . 1 2 2 LEU HD22 H 1 0.9160 0.02 . 2 . . . . A 2 LEU HD22 . 36522 1 16 . 1 . 1 2 2 LEU HD23 H 1 0.9160 0.02 . 2 . . . . A 2 LEU HD23 . 36522 1 17 . 1 . 1 2 2 LEU CA C 13 54.4870 0.3 . 1 . . . . A 2 LEU CA . 36522 1 18 . 1 . 1 2 2 LEU CB C 13 42.7500 0.3 . 1 . . . . A 2 LEU CB . 36522 1 19 . 1 . 1 2 2 LEU CG C 13 26.8590 0.3 . 1 . . . . A 2 LEU CG . 36522 1 20 . 1 . 1 2 2 LEU CD1 C 13 25.4020 0.3 . 2 . . . . A 2 LEU CD1 . 36522 1 21 . 1 . 1 2 2 LEU CD2 C 13 22.2880 0.3 . 2 . . . . A 2 LEU CD2 . 36522 1 22 . 1 . 1 2 2 LEU N N 15 120.6180 0.2 . 1 . . . . A 2 LEU N . 36522 1 23 . 1 . 1 3 3 GLU H H 1 8.8740 0.02 . 1 . . . . A 3 GLU H . 36522 1 24 . 1 . 1 3 3 GLU HA H 1 4.1230 0.02 . 1 . . . . A 3 GLU HA . 36522 1 25 . 1 . 1 3 3 GLU HB2 H 1 2.0870 0.02 . 2 . . . . A 3 GLU HB2 . 36522 1 26 . 1 . 1 3 3 GLU HB3 H 1 1.9350 0.02 . 2 . . . . A 3 GLU HB3 . 36522 1 27 . 1 . 1 3 3 GLU HG2 H 1 2.3780 0.02 . 2 . . . . A 3 GLU HG2 . 36522 1 28 . 1 . 1 3 3 GLU HG3 H 1 2.3570 0.02 . 2 . . . . A 3 GLU HG3 . 36522 1 29 . 1 . 1 3 3 GLU CA C 13 56.1250 0.3 . 1 . . . . A 3 GLU CA . 36522 1 30 . 1 . 1 3 3 GLU CB C 13 30.8690 0.3 . 1 . . . . A 3 GLU CB . 36522 1 31 . 1 . 1 3 3 GLU CG C 13 36.3150 0.3 . 1 . . . . A 3 GLU CG . 36522 1 32 . 1 . 1 3 3 GLU N N 15 124.8900 0.2 . 1 . . . . A 3 GLU N . 36522 1 33 . 1 . 1 4 4 SER H H 1 8.6700 0.02 . 1 . . . . A 4 SER H . 36522 1 34 . 1 . 1 4 4 SER HA H 1 3.7450 0.02 . 1 . . . . A 4 SER HA . 36522 1 35 . 1 . 1 4 4 SER HB2 H 1 3.7260 0.02 . 2 . . . . A 4 SER HB2 . 36522 1 36 . 1 . 1 4 4 SER HB3 H 1 3.5990 0.02 . 2 . . . . A 4 SER HB3 . 36522 1 37 . 1 . 1 4 4 SER CA C 13 61.1200 0.3 . 1 . . . . A 4 SER CA . 36522 1 38 . 1 . 1 4 4 SER CB C 13 62.9600 0.3 . 1 . . . . A 4 SER CB . 36522 1 39 . 1 . 1 4 4 SER N N 15 118.4280 0.2 . 1 . . . . A 4 SER N . 36522 1 40 . 1 . 1 5 5 GLY H H 1 9.3100 0.02 . 1 . . . . A 5 GLY H . 36522 1 41 . 1 . 1 5 5 GLY HA2 H 1 3.4010 0.02 . 2 . . . . A 5 GLY HA2 . 36522 1 42 . 1 . 1 5 5 GLY HA3 H 1 4.3580 0.02 . 2 . . . . A 5 GLY HA3 . 36522 1 43 . 1 . 1 5 5 GLY CA C 13 45.1750 0.3 . 1 . . . . A 5 GLY CA . 36522 1 44 . 1 . 1 5 5 GLY N N 15 113.5050 0.2 . 1 . . . . A 5 GLY N . 36522 1 45 . 1 . 1 6 6 THR H H 1 7.6410 0.02 . 1 . . . . A 6 THR H . 36522 1 46 . 1 . 1 6 6 THR HA H 1 4.2540 0.02 . 1 . . . . A 6 THR HA . 36522 1 47 . 1 . 1 6 6 THR HB H 1 4.0100 0.02 . 1 . . . . A 6 THR HB . 36522 1 48 . 1 . 1 6 6 THR HG21 H 1 1.5000 0.02 . 1 . . . . A 6 THR HG21 . 36522 1 49 . 1 . 1 6 6 THR HG22 H 1 1.5000 0.02 . 1 . . . . A 6 THR HG22 . 36522 1 50 . 1 . 1 6 6 THR HG23 H 1 1.5000 0.02 . 1 . . . . A 6 THR HG23 . 36522 1 51 . 1 . 1 6 6 THR CA C 13 62.9600 0.3 . 1 . . . . A 6 THR CA . 36522 1 52 . 1 . 1 6 6 THR CB C 13 69.4890 0.3 . 1 . . . . A 6 THR CB . 36522 1 53 . 1 . 1 6 6 THR CG2 C 13 22.6150 0.3 . 1 . . . . A 6 THR CG2 . 36522 1 54 . 1 . 1 6 6 THR N N 15 116.0150 0.2 . 1 . . . . A 6 THR N . 36522 1 55 . 1 . 1 7 7 SER H H 1 8.3370 0.02 . 1 . . . . A 7 SER H . 36522 1 56 . 1 . 1 7 7 SER HA H 1 4.7700 0.02 . 1 . . . . A 7 SER HA . 36522 1 57 . 1 . 1 7 7 SER HB2 H 1 3.9110 0.02 . 2 . . . . A 7 SER HB2 . 36522 1 58 . 1 . 1 7 7 SER HB3 H 1 3.8320 0.02 . 2 . . . . A 7 SER HB3 . 36522 1 59 . 1 . 1 7 7 SER CA C 13 59.8450 0.3 . 1 . . . . A 7 SER CA . 36522 1 60 . 1 . 1 7 7 SER CB C 13 63.9490 0.3 . 1 . . . . A 7 SER CB . 36522 1 61 . 1 . 1 7 7 SER N N 15 120.3960 0.2 . 1 . . . . A 7 SER N . 36522 1 62 . 1 . 1 8 8 CYS H H 1 8.2310 0.02 . 1 . . . . A 8 CYS H . 36522 1 63 . 1 . 1 8 8 CYS HA H 1 4.8550 0.02 . 1 . . . . A 8 CYS HA . 36522 1 64 . 1 . 1 8 8 CYS HB2 H 1 2.7670 0.02 . 2 . . . . A 8 CYS HB2 . 36522 1 65 . 1 . 1 8 8 CYS HB3 H 1 3.1510 0.02 . 2 . . . . A 8 CYS HB3 . 36522 1 66 . 1 . 1 8 8 CYS CA C 13 53.4480 0.3 . 1 . . . . A 8 CYS CA . 36522 1 67 . 1 . 1 8 8 CYS CB C 13 47.8200 0.3 . 1 . . . . A 8 CYS CB . 36522 1 68 . 1 . 1 8 8 CYS N N 15 117.0690 0.2 . 1 . . . . A 8 CYS N . 36522 1 69 . 1 . 1 9 9 ILE H H 1 8.3600 0.02 . 1 . . . . A 9 ILE H . 36522 1 70 . 1 . 1 9 9 ILE HA H 1 4.4270 0.02 . 1 . . . . A 9 ILE HA . 36522 1 71 . 1 . 1 9 9 ILE HB H 1 1.7900 0.02 . 1 . . . . A 9 ILE HB . 36522 1 72 . 1 . 1 9 9 ILE HG12 H 1 1.5190 0.02 . 2 . . . . A 9 ILE HG12 . 36522 1 73 . 1 . 1 9 9 ILE HG13 H 1 1.1870 0.02 . 2 . . . . A 9 ILE HG13 . 36522 1 74 . 1 . 1 9 9 ILE HG21 H 1 0.8830 0.02 . 1 . . . . A 9 ILE HG21 . 36522 1 75 . 1 . 1 9 9 ILE HG22 H 1 0.8830 0.02 . 1 . . . . A 9 ILE HG22 . 36522 1 76 . 1 . 1 9 9 ILE HG23 H 1 0.8830 0.02 . 1 . . . . A 9 ILE HG23 . 36522 1 77 . 1 . 1 9 9 ILE HD11 H 1 0.8920 0.02 . 1 . . . . A 9 ILE HD11 . 36522 1 78 . 1 . 1 9 9 ILE HD12 H 1 0.8920 0.02 . 1 . . . . A 9 ILE HD12 . 36522 1 79 . 1 . 1 9 9 ILE HD13 H 1 0.8920 0.02 . 1 . . . . A 9 ILE HD13 . 36522 1 80 . 1 . 1 9 9 ILE CA C 13 57.4160 0.3 . 1 . . . . A 9 ILE CA . 36522 1 81 . 1 . 1 9 9 ILE CB C 13 38.4240 0.3 . 1 . . . . A 9 ILE CB . 36522 1 82 . 1 . 1 9 9 ILE CG1 C 13 27.2740 0.3 . 1 . . . . A 9 ILE CG1 . 36522 1 83 . 1 . 1 9 9 ILE CG2 C 13 16.9930 0.3 . 1 . . . . A 9 ILE CG2 . 36522 1 84 . 1 . 1 9 9 ILE CD1 C 13 12.3760 0.3 . 1 . . . . A 9 ILE CD1 . 36522 1 85 . 1 . 1 9 9 ILE N N 15 121.9980 0.2 . 1 . . . . A 9 ILE N . 36522 1 86 . 1 . 1 10 10 PRO HA H 1 3.8830 0.02 . 1 . . . . A 10 PRO HA . 36522 1 87 . 1 . 1 10 10 PRO HB2 H 1 1.8600 0.02 . 2 . . . . A 10 PRO HB2 . 36522 1 88 . 1 . 1 10 10 PRO HB3 H 1 2.0740 0.02 . 2 . . . . A 10 PRO HB3 . 36522 1 89 . 1 . 1 10 10 PRO HG2 H 1 1.8140 0.02 . 2 . . . . A 10 PRO HG2 . 36522 1 90 . 1 . 1 10 10 PRO HG3 H 1 1.3650 0.02 . 2 . . . . A 10 PRO HG3 . 36522 1 91 . 1 . 1 10 10 PRO HD2 H 1 3.3680 0.02 . 2 . . . . A 10 PRO HD2 . 36522 1 92 . 1 . 1 10 10 PRO HD3 H 1 3.7600 0.02 . 2 . . . . A 10 PRO HD3 . 36522 1 93 . 1 . 1 10 10 PRO CA C 13 64.0090 0.3 . 1 . . . . A 10 PRO CA . 36522 1 94 . 1 . 1 10 10 PRO CB C 13 32.1250 0.3 . 1 . . . . A 10 PRO CB . 36522 1 95 . 1 . 1 10 10 PRO CG C 13 27.8040 0.3 . 1 . . . . A 10 PRO CG . 36522 1 96 . 1 . 1 10 10 PRO CD C 13 51.1270 0.3 . 1 . . . . A 10 PRO CD . 36522 1 97 . 1 . 1 11 11 GLY H H 1 8.2750 0.02 . 1 . . . . A 11 GLY H . 36522 1 98 . 1 . 1 11 11 GLY HA2 H 1 4.2400 0.02 . 2 . . . . A 11 GLY HA2 . 36522 1 99 . 1 . 1 11 11 GLY HA3 H 1 3.7680 0.02 . 2 . . . . A 11 GLY HA3 . 36522 1 100 . 1 . 1 11 11 GLY CA C 13 44.7180 0.3 . 1 . . . . A 11 GLY CA . 36522 1 101 . 1 . 1 11 11 GLY N N 15 108.6860 0.2 . 1 . . . . A 11 GLY N . 36522 1 102 . 1 . 1 12 12 ALA H H 1 8.1130 0.02 . 1 . . . . A 12 ALA H . 36522 1 103 . 1 . 1 12 12 ALA HA H 1 4.4590 0.02 . 1 . . . . A 12 ALA HA . 36522 1 104 . 1 . 1 12 12 ALA HB1 H 1 1.3840 0.02 . 1 . . . . A 12 ALA HB1 . 36522 1 105 . 1 . 1 12 12 ALA HB2 H 1 1.3840 0.02 . 1 . . . . A 12 ALA HB2 . 36522 1 106 . 1 . 1 12 12 ALA HB3 H 1 1.3840 0.02 . 1 . . . . A 12 ALA HB3 . 36522 1 107 . 1 . 1 12 12 ALA CA C 13 52.0000 0.3 . 1 . . . . A 12 ALA CA . 36522 1 108 . 1 . 1 12 12 ALA CB C 13 19.7570 0.3 . 1 . . . . A 12 ALA CB . 36522 1 109 . 1 . 1 12 12 ALA N N 15 122.1800 0.2 . 1 . . . . A 12 ALA N . 36522 1 110 . 1 . 1 13 13 GLN H H 1 8.2360 0.02 . 1 . . . . A 13 GLN H . 36522 1 111 . 1 . 1 13 13 GLN HA H 1 4.2470 0.02 . 1 . . . . A 13 GLN HA . 36522 1 112 . 1 . 1 13 13 GLN HB2 H 1 1.8480 0.02 . 2 . . . . A 13 GLN HB2 . 36522 1 113 . 1 . 1 13 13 GLN HB3 H 1 2.1220 0.02 . 2 . . . . A 13 GLN HB3 . 36522 1 114 . 1 . 1 13 13 GLN HG2 H 1 2.2350 0.02 . 2 . . . . A 13 GLN HG2 . 36522 1 115 . 1 . 1 13 13 GLN HG3 H 1 2.2350 0.02 . 2 . . . . A 13 GLN HG3 . 36522 1 116 . 1 . 1 13 13 GLN HE21 H 1 7.4220 0.02 . 2 . . . . A 13 GLN HE21 . 36522 1 117 . 1 . 1 13 13 GLN HE22 H 1 6.6690 0.02 . 2 . . . . A 13 GLN HE22 . 36522 1 118 . 1 . 1 13 13 GLN CA C 13 55.2670 0.3 . 1 . . . . A 13 GLN CA . 36522 1 119 . 1 . 1 13 13 GLN CB C 13 27.8240 0.3 . 1 . . . . A 13 GLN CB . 36522 1 120 . 1 . 1 13 13 GLN CG C 13 33.7800 0.3 . 1 . . . . A 13 GLN CG . 36522 1 121 . 1 . 1 13 13 GLN N N 15 118.1100 0.2 . 1 . . . . A 13 GLN N . 36522 1 122 . 1 . 1 13 13 GLN NE2 N 15 111.3000 0.2 . 1 . . . . A 13 GLN NE2 . 36522 1 123 . 1 . 1 14 14 HIS H H 1 6.9250 0.02 . 1 . . . . A 14 HIS H . 36522 1 124 . 1 . 1 14 14 HIS HA H 1 4.3800 0.02 . 1 . . . . A 14 HIS HA . 36522 1 125 . 1 . 1 14 14 HIS HB2 H 1 3.0270 0.02 . 2 . . . . A 14 HIS HB2 . 36522 1 126 . 1 . 1 14 14 HIS HB3 H 1 3.2400 0.02 . 2 . . . . A 14 HIS HB3 . 36522 1 127 . 1 . 1 14 14 HIS HD2 H 1 7.4000 0.02 . 1 . . . . A 14 HIS HD2 . 36522 1 128 . 1 . 1 14 14 HIS CA C 13 56.6810 0.3 . 1 . . . . A 14 HIS CA . 36522 1 129 . 1 . 1 14 14 HIS CB C 13 31.7020 0.3 . 1 . . . . A 14 HIS CB . 36522 1 130 . 1 . 1 14 14 HIS CD2 C 13 120.2400 0.3 . 1 . . . . A 14 HIS CD2 . 36522 1 131 . 1 . 1 15 15 ASN H H 1 7.9320 0.02 . 1 . . . . A 15 ASN H . 36522 1 132 . 1 . 1 15 15 ASN HA H 1 4.3700 0.02 . 1 . . . . A 15 ASN HA . 36522 1 133 . 1 . 1 15 15 ASN HB2 H 1 3.0790 0.02 . 2 . . . . A 15 ASN HB2 . 36522 1 134 . 1 . 1 15 15 ASN HB3 H 1 2.5300 0.02 . 2 . . . . A 15 ASN HB3 . 36522 1 135 . 1 . 1 15 15 ASN HD21 H 1 7.2090 0.02 . 2 . . . . A 15 ASN HD21 . 36522 1 136 . 1 . 1 15 15 ASN HD22 H 1 6.7180 0.02 . 2 . . . . A 15 ASN HD22 . 36522 1 137 . 1 . 1 15 15 ASN CA C 13 53.6070 0.3 . 1 . . . . A 15 ASN CA . 36522 1 138 . 1 . 1 15 15 ASN CB C 13 38.6080 0.3 . 1 . . . . A 15 ASN CB . 36522 1 139 . 1 . 1 15 15 ASN N N 15 114.7850 0.2 . 1 . . . . A 15 ASN N . 36522 1 140 . 1 . 1 15 15 ASN ND2 N 15 110.6400 0.2 . 1 . . . . A 15 ASN ND2 . 36522 1 141 . 1 . 1 16 16 CYS H H 1 7.2790 0.02 . 1 . . . . A 16 CYS H . 36522 1 142 . 1 . 1 16 16 CYS HA H 1 4.9260 0.02 . 1 . . . . A 16 CYS HA . 36522 1 143 . 1 . 1 16 16 CYS HB2 H 1 2.4900 0.02 . 2 . . . . A 16 CYS HB2 . 36522 1 144 . 1 . 1 16 16 CYS HB3 H 1 3.2740 0.02 . 2 . . . . A 16 CYS HB3 . 36522 1 145 . 1 . 1 16 16 CYS CA C 13 56.6000 0.3 . 1 . . . . A 16 CYS CA . 36522 1 146 . 1 . 1 16 16 CYS CB C 13 35.4370 0.3 . 1 . . . . A 16 CYS CB . 36522 1 147 . 1 . 1 17 17 CYS H H 1 10.1240 0.02 . 1 . . . . A 17 CYS H . 36522 1 148 . 1 . 1 17 17 CYS HA H 1 4.3190 0.02 . 1 . . . . A 17 CYS HA . 36522 1 149 . 1 . 1 17 17 CYS HB2 H 1 2.8650 0.02 . 2 . . . . A 17 CYS HB2 . 36522 1 150 . 1 . 1 17 17 CYS HB3 H 1 3.1420 0.02 . 2 . . . . A 17 CYS HB3 . 36522 1 151 . 1 . 1 17 17 CYS CA C 13 57.5770 0.3 . 1 . . . . A 17 CYS CA . 36522 1 152 . 1 . 1 17 17 CYS CB C 13 39.8500 0.3 . 1 . . . . A 17 CYS CB . 36522 1 153 . 1 . 1 17 17 CYS N N 15 128.1670 0.2 . 1 . . . . A 17 CYS N . 36522 1 154 . 1 . 1 18 18 SER H H 1 9.0570 0.02 . 1 . . . . A 18 SER H . 36522 1 155 . 1 . 1 18 18 SER HA H 1 4.1620 0.02 . 1 . . . . A 18 SER HA . 36522 1 156 . 1 . 1 18 18 SER HB2 H 1 4.0460 0.02 . 2 . . . . A 18 SER HB2 . 36522 1 157 . 1 . 1 18 18 SER HB3 H 1 3.9510 0.02 . 2 . . . . A 18 SER HB3 . 36522 1 158 . 1 . 1 18 18 SER CA C 13 58.7410 0.3 . 1 . . . . A 18 SER CA . 36522 1 159 . 1 . 1 18 18 SER CB C 13 64.5900 0.3 . 1 . . . . A 18 SER CB . 36522 1 160 . 1 . 1 18 18 SER N N 15 112.3200 0.2 . 1 . . . . A 18 SER N . 36522 1 161 . 1 . 1 19 19 GLY H H 1 7.8190 0.02 . 1 . . . . A 19 GLY H . 36522 1 162 . 1 . 1 19 19 GLY HA2 H 1 3.8480 0.02 . 2 . . . . A 19 GLY HA2 . 36522 1 163 . 1 . 1 19 19 GLY HA3 H 1 4.3710 0.02 . 2 . . . . A 19 GLY HA3 . 36522 1 164 . 1 . 1 19 19 GLY CA C 13 45.1080 0.3 . 1 . . . . A 19 GLY CA . 36522 1 165 . 1 . 1 19 19 GLY N N 15 106.7940 0.2 . 1 . . . . A 19 GLY N . 36522 1 166 . 1 . 1 20 20 VAL H H 1 7.5410 0.02 . 1 . . . . A 20 VAL H . 36522 1 167 . 1 . 1 20 20 VAL HA H 1 4.2060 0.02 . 1 . . . . A 20 VAL HA . 36522 1 168 . 1 . 1 20 20 VAL HB H 1 1.8530 0.02 . 1 . . . . A 20 VAL HB . 36522 1 169 . 1 . 1 20 20 VAL HG11 H 1 0.6840 0.02 . 2 . . . . A 20 VAL HG11 . 36522 1 170 . 1 . 1 20 20 VAL HG12 H 1 0.6840 0.02 . 2 . . . . A 20 VAL HG12 . 36522 1 171 . 1 . 1 20 20 VAL HG13 H 1 0.6840 0.02 . 2 . . . . A 20 VAL HG13 . 36522 1 172 . 1 . 1 20 20 VAL HG21 H 1 0.7400 0.02 . 2 . . . . A 20 VAL HG21 . 36522 1 173 . 1 . 1 20 20 VAL HG22 H 1 0.7400 0.02 . 2 . . . . A 20 VAL HG22 . 36522 1 174 . 1 . 1 20 20 VAL HG23 H 1 0.7400 0.02 . 2 . . . . A 20 VAL HG23 . 36522 1 175 . 1 . 1 20 20 VAL CA C 13 61.9260 0.3 . 1 . . . . A 20 VAL CA . 36522 1 176 . 1 . 1 20 20 VAL CB C 13 35.3730 0.3 . 1 . . . . A 20 VAL CB . 36522 1 177 . 1 . 1 20 20 VAL CG1 C 13 21.0400 0.3 . 2 . . . . A 20 VAL CG1 . 36522 1 178 . 1 . 1 20 20 VAL CG2 C 13 20.5670 0.3 . 2 . . . . A 20 VAL CG2 . 36522 1 179 . 1 . 1 20 20 VAL N N 15 119.9390 0.2 . 1 . . . . A 20 VAL N . 36522 1 180 . 1 . 1 21 21 CYS H H 1 7.9560 0.02 . 1 . . . . A 21 CYS H . 36522 1 181 . 1 . 1 21 21 CYS HA H 1 4.7310 0.02 . 1 . . . . A 21 CYS HA . 36522 1 182 . 1 . 1 21 21 CYS HB2 H 1 2.1230 0.02 . 2 . . . . A 21 CYS HB2 . 36522 1 183 . 1 . 1 21 21 CYS HB3 H 1 2.3780 0.02 . 2 . . . . A 21 CYS HB3 . 36522 1 184 . 1 . 1 21 21 CYS CA C 13 54.0610 0.3 . 1 . . . . A 21 CYS CA . 36522 1 185 . 1 . 1 21 21 CYS CB C 13 42.2420 0.3 . 1 . . . . A 21 CYS CB . 36522 1 186 . 1 . 1 21 21 CYS N N 15 127.7180 0.2 . 1 . . . . A 21 CYS N . 36522 1 187 . 1 . 1 22 22 VAL H H 1 9.0810 0.02 . 1 . . . . A 22 VAL H . 36522 1 188 . 1 . 1 22 22 VAL HA H 1 4.0780 0.02 . 1 . . . . A 22 VAL HA . 36522 1 189 . 1 . 1 22 22 VAL HB H 1 2.2480 0.02 . 1 . . . . A 22 VAL HB . 36522 1 190 . 1 . 1 22 22 VAL HG11 H 1 0.8980 0.02 . 2 . . . . A 22 VAL HG11 . 36522 1 191 . 1 . 1 22 22 VAL HG12 H 1 0.8980 0.02 . 2 . . . . A 22 VAL HG12 . 36522 1 192 . 1 . 1 22 22 VAL HG13 H 1 0.8980 0.02 . 2 . . . . A 22 VAL HG13 . 36522 1 193 . 1 . 1 22 22 VAL HG21 H 1 0.9800 0.02 . 2 . . . . A 22 VAL HG21 . 36522 1 194 . 1 . 1 22 22 VAL HG22 H 1 0.9800 0.02 . 2 . . . . A 22 VAL HG22 . 36522 1 195 . 1 . 1 22 22 VAL HG23 H 1 0.9800 0.02 . 2 . . . . A 22 VAL HG23 . 36522 1 196 . 1 . 1 22 22 VAL CA C 13 60.6870 0.3 . 1 . . . . A 22 VAL CA . 36522 1 197 . 1 . 1 22 22 VAL CB C 13 33.1090 0.3 . 1 . . . . A 22 VAL CB . 36522 1 198 . 1 . 1 22 22 VAL CG1 C 13 20.6270 0.3 . 2 . . . . A 22 VAL CG1 . 36522 1 199 . 1 . 1 22 22 VAL CG2 C 13 21.7770 0.3 . 2 . . . . A 22 VAL CG2 . 36522 1 200 . 1 . 1 22 22 VAL N N 15 131.5550 0.2 . 1 . . . . A 22 VAL N . 36522 1 201 . 1 . 1 23 23 PRO HA H 1 4.5070 0.02 . 1 . . . . A 23 PRO HA . 36522 1 202 . 1 . 1 23 23 PRO HB2 H 1 1.8560 0.02 . 2 . . . . A 23 PRO HB2 . 36522 1 203 . 1 . 1 23 23 PRO HB3 H 1 2.2070 0.02 . 2 . . . . A 23 PRO HB3 . 36522 1 204 . 1 . 1 23 23 PRO HG2 H 1 2.0830 0.02 . 2 . . . . A 23 PRO HG2 . 36522 1 205 . 1 . 1 23 23 PRO HG3 H 1 1.7590 0.02 . 2 . . . . A 23 PRO HG3 . 36522 1 206 . 1 . 1 23 23 PRO HD2 H 1 3.6370 0.02 . 2 . . . . A 23 PRO HD2 . 36522 1 207 . 1 . 1 23 23 PRO HD3 H 1 4.1260 0.02 . 2 . . . . A 23 PRO HD3 . 36522 1 208 . 1 . 1 23 23 PRO CA C 13 63.1950 0.3 . 1 . . . . A 23 PRO CA . 36522 1 209 . 1 . 1 23 23 PRO CB C 13 32.3600 0.3 . 1 . . . . A 23 PRO CB . 36522 1 210 . 1 . 1 23 23 PRO CG C 13 27.7070 0.3 . 1 . . . . A 23 PRO CG . 36522 1 211 . 1 . 1 23 23 PRO CD C 13 50.9700 0.3 . 1 . . . . A 23 PRO CD . 36522 1 212 . 1 . 1 24 24 ILE H H 1 8.4770 0.02 . 1 . . . . A 24 ILE H . 36522 1 213 . 1 . 1 24 24 ILE HA H 1 4.3030 0.02 . 1 . . . . A 24 ILE HA . 36522 1 214 . 1 . 1 24 24 ILE HB H 1 1.8270 0.02 . 1 . . . . A 24 ILE HB . 36522 1 215 . 1 . 1 24 24 ILE HG12 H 1 1.5410 0.02 . 2 . . . . A 24 ILE HG12 . 36522 1 216 . 1 . 1 24 24 ILE HG13 H 1 1.2500 0.02 . 2 . . . . A 24 ILE HG13 . 36522 1 217 . 1 . 1 24 24 ILE HG21 H 1 0.9740 0.02 . 1 . . . . A 24 ILE HG21 . 36522 1 218 . 1 . 1 24 24 ILE HG22 H 1 0.9740 0.02 . 1 . . . . A 24 ILE HG22 . 36522 1 219 . 1 . 1 24 24 ILE HG23 H 1 0.9740 0.02 . 1 . . . . A 24 ILE HG23 . 36522 1 220 . 1 . 1 24 24 ILE HD11 H 1 0.8070 0.02 . 1 . . . . A 24 ILE HD11 . 36522 1 221 . 1 . 1 24 24 ILE HD12 H 1 0.8070 0.02 . 1 . . . . A 24 ILE HD12 . 36522 1 222 . 1 . 1 24 24 ILE HD13 H 1 0.8070 0.02 . 1 . . . . A 24 ILE HD13 . 36522 1 223 . 1 . 1 24 24 ILE CA C 13 61.2300 0.3 . 1 . . . . A 24 ILE CA . 36522 1 224 . 1 . 1 24 24 ILE CB C 13 39.2630 0.3 . 1 . . . . A 24 ILE CB . 36522 1 225 . 1 . 1 24 24 ILE CG1 C 13 27.3360 0.3 . 1 . . . . A 24 ILE CG1 . 36522 1 226 . 1 . 1 24 24 ILE CG2 C 13 17.9380 0.3 . 1 . . . . A 24 ILE CG2 . 36522 1 227 . 1 . 1 24 24 ILE CD1 C 13 12.7620 0.3 . 1 . . . . A 24 ILE CD1 . 36522 1 228 . 1 . 1 24 24 ILE N N 15 121.7820 0.2 . 1 . . . . A 24 ILE N . 36522 1 229 . 1 . 1 25 25 VAL H H 1 8.1490 0.02 . 1 . . . . A 25 VAL H . 36522 1 230 . 1 . 1 25 25 VAL HA H 1 3.9580 0.02 . 1 . . . . A 25 VAL HA . 36522 1 231 . 1 . 1 25 25 VAL HB H 1 2.3840 0.02 . 1 . . . . A 25 VAL HB . 36522 1 232 . 1 . 1 25 25 VAL HG11 H 1 1.0580 0.02 . 2 . . . . A 25 VAL HG11 . 36522 1 233 . 1 . 1 25 25 VAL HG12 H 1 1.0580 0.02 . 2 . . . . A 25 VAL HG12 . 36522 1 234 . 1 . 1 25 25 VAL HG13 H 1 1.0580 0.02 . 2 . . . . A 25 VAL HG13 . 36522 1 235 . 1 . 1 25 25 VAL HG21 H 1 0.9950 0.02 . 2 . . . . A 25 VAL HG21 . 36522 1 236 . 1 . 1 25 25 VAL HG22 H 1 0.9950 0.02 . 2 . . . . A 25 VAL HG22 . 36522 1 237 . 1 . 1 25 25 VAL HG23 H 1 0.9950 0.02 . 2 . . . . A 25 VAL HG23 . 36522 1 238 . 1 . 1 25 25 VAL CA C 13 64.9230 0.3 . 1 . . . . A 25 VAL CA . 36522 1 239 . 1 . 1 25 25 VAL CB C 13 32.5050 0.3 . 1 . . . . A 25 VAL CB . 36522 1 240 . 1 . 1 25 25 VAL CG1 C 13 21.6160 0.3 . 2 . . . . A 25 VAL CG1 . 36522 1 241 . 1 . 1 25 25 VAL CG2 C 13 21.1980 0.3 . 2 . . . . A 25 VAL CG2 . 36522 1 242 . 1 . 1 25 25 VAL N N 15 119.0060 0.2 . 1 . . . . A 25 VAL N . 36522 1 243 . 1 . 1 26 26 THR H H 1 8.3790 0.02 . 1 . . . . A 26 THR H . 36522 1 244 . 1 . 1 26 26 THR HA H 1 4.2460 0.02 . 1 . . . . A 26 THR HA . 36522 1 245 . 1 . 1 26 26 THR HB H 1 4.3320 0.02 . 1 . . . . A 26 THR HB . 36522 1 246 . 1 . 1 26 26 THR HG21 H 1 1.2890 0.02 . 1 . . . . A 26 THR HG21 . 36522 1 247 . 1 . 1 26 26 THR HG22 H 1 1.2890 0.02 . 1 . . . . A 26 THR HG22 . 36522 1 248 . 1 . 1 26 26 THR HG23 H 1 1.2890 0.02 . 1 . . . . A 26 THR HG23 . 36522 1 249 . 1 . 1 26 26 THR CB C 13 70.8030 0.3 . 1 . . . . A 26 THR CB . 36522 1 250 . 1 . 1 26 26 THR CG2 C 13 22.1230 0.3 . 1 . . . . A 26 THR CG2 . 36522 1 251 . 1 . 1 26 26 THR N N 15 113.3480 0.2 . 1 . . . . A 26 THR N . 36522 1 252 . 1 . 1 27 27 ILE H H 1 7.6580 0.02 . 1 . . . . A 27 ILE H . 36522 1 253 . 1 . 1 27 27 ILE HA H 1 4.0620 0.02 . 1 . . . . A 27 ILE HA . 36522 1 254 . 1 . 1 27 27 ILE HB H 1 1.8440 0.02 . 1 . . . . A 27 ILE HB . 36522 1 255 . 1 . 1 27 27 ILE HG12 H 1 0.6030 0.02 . 2 . . . . A 27 ILE HG12 . 36522 1 256 . 1 . 1 27 27 ILE HG13 H 1 0.7550 0.02 . 2 . . . . A 27 ILE HG13 . 36522 1 257 . 1 . 1 27 27 ILE HG21 H 1 0.6510 0.02 . 1 . . . . A 27 ILE HG21 . 36522 1 258 . 1 . 1 27 27 ILE HG22 H 1 0.6510 0.02 . 1 . . . . A 27 ILE HG22 . 36522 1 259 . 1 . 1 27 27 ILE HG23 H 1 0.6510 0.02 . 1 . . . . A 27 ILE HG23 . 36522 1 260 . 1 . 1 27 27 ILE HD11 H 1 0.6110 0.02 . 1 . . . . A 27 ILE HD11 . 36522 1 261 . 1 . 1 27 27 ILE HD12 H 1 0.6110 0.02 . 1 . . . . A 27 ILE HD12 . 36522 1 262 . 1 . 1 27 27 ILE HD13 H 1 0.6110 0.02 . 1 . . . . A 27 ILE HD13 . 36522 1 263 . 1 . 1 27 27 ILE CA C 13 61.5080 0.3 . 1 . . . . A 27 ILE CA . 36522 1 264 . 1 . 1 27 27 ILE CB C 13 38.5530 0.3 . 1 . . . . A 27 ILE CB . 36522 1 265 . 1 . 1 27 27 ILE CG1 C 13 26.1800 0.3 . 1 . . . . A 27 ILE CG1 . 36522 1 266 . 1 . 1 27 27 ILE CG2 C 13 17.8920 0.3 . 1 . . . . A 27 ILE CG2 . 36522 1 267 . 1 . 1 27 27 ILE CD1 C 13 14.0310 0.3 . 1 . . . . A 27 ILE CD1 . 36522 1 268 . 1 . 1 27 27 ILE N N 15 112.8050 0.2 . 1 . . . . A 27 ILE N . 36522 1 269 . 1 . 1 28 28 PHE H H 1 7.9130 0.02 . 1 . . . . A 28 PHE H . 36522 1 270 . 1 . 1 28 28 PHE HA H 1 4.4400 0.02 . 1 . . . . A 28 PHE HA . 36522 1 271 . 1 . 1 28 28 PHE HB2 H 1 2.6840 0.02 . 2 . . . . A 28 PHE HB2 . 36522 1 272 . 1 . 1 28 28 PHE HB3 H 1 3.0970 0.02 . 2 . . . . A 28 PHE HB3 . 36522 1 273 . 1 . 1 28 28 PHE HD1 H 1 7.2050 0.02 . 3 . . . . A 28 PHE HD1 . 36522 1 274 . 1 . 1 28 28 PHE HD2 H 1 7.2050 0.02 . 3 . . . . A 28 PHE HD2 . 36522 1 275 . 1 . 1 28 28 PHE HE1 H 1 7.3110 0.02 . 3 . . . . A 28 PHE HE1 . 36522 1 276 . 1 . 1 28 28 PHE HE2 H 1 7.3110 0.02 . 3 . . . . A 28 PHE HE2 . 36522 1 277 . 1 . 1 28 28 PHE HZ H 1 7.2640 0.02 . 1 . . . . A 28 PHE HZ . 36522 1 278 . 1 . 1 28 28 PHE CA C 13 59.1650 0.3 . 1 . . . . A 28 PHE CA . 36522 1 279 . 1 . 1 28 28 PHE CB C 13 40.1750 0.3 . 1 . . . . A 28 PHE CB . 36522 1 280 . 1 . 1 28 28 PHE CD1 C 13 131.7000 0.3 . 3 . . . . A 28 PHE CD1 . 36522 1 281 . 1 . 1 28 28 PHE CD2 C 13 131.7000 0.3 . 3 . . . . A 28 PHE CD2 . 36522 1 282 . 1 . 1 28 28 PHE CE1 C 13 131.7000 0.3 . 3 . . . . A 28 PHE CE1 . 36522 1 283 . 1 . 1 28 28 PHE CE2 C 13 131.5000 0.3 . 3 . . . . A 28 PHE CE2 . 36522 1 284 . 1 . 1 28 28 PHE CZ C 13 129.7490 0.3 . 1 . . . . A 28 PHE CZ . 36522 1 285 . 1 . 1 28 28 PHE N N 15 117.4600 0.2 . 1 . . . . A 28 PHE N . 36522 1 286 . 1 . 1 29 29 TYR H H 1 7.3940 0.02 . 1 . . . . A 29 TYR H . 36522 1 287 . 1 . 1 29 29 TYR HA H 1 4.8890 0.02 . 1 . . . . A 29 TYR HA . 36522 1 288 . 1 . 1 29 29 TYR HB2 H 1 3.0650 0.02 . 2 . . . . A 29 TYR HB2 . 36522 1 289 . 1 . 1 29 29 TYR HB3 H 1 2.9370 0.02 . 2 . . . . A 29 TYR HB3 . 36522 1 290 . 1 . 1 29 29 TYR HD1 H 1 7.1110 0.02 . 3 . . . . A 29 TYR HD1 . 36522 1 291 . 1 . 1 29 29 TYR HD2 H 1 7.1110 0.02 . 3 . . . . A 29 TYR HD2 . 36522 1 292 . 1 . 1 29 29 TYR HE1 H 1 6.7700 0.02 . 3 . . . . A 29 TYR HE1 . 36522 1 293 . 1 . 1 29 29 TYR HE2 H 1 6.7700 0.02 . 3 . . . . A 29 TYR HE2 . 36522 1 294 . 1 . 1 29 29 TYR CA C 13 57.7030 0.3 . 1 . . . . A 29 TYR CA . 36522 1 295 . 1 . 1 29 29 TYR CB C 13 41.7000 0.3 . 1 . . . . A 29 TYR CB . 36522 1 296 . 1 . 1 29 29 TYR CD1 C 13 133.4000 0.3 . 3 . . . . A 29 TYR CD1 . 36522 1 297 . 1 . 1 29 29 TYR CD2 C 13 133.4000 0.3 . 3 . . . . A 29 TYR CD2 . 36522 1 298 . 1 . 1 29 29 TYR CE1 C 13 118.1500 0.3 . 3 . . . . A 29 TYR CE1 . 36522 1 299 . 1 . 1 29 29 TYR CE2 C 13 118.1500 0.3 . 3 . . . . A 29 TYR CE2 . 36522 1 300 . 1 . 1 29 29 TYR N N 15 115.3100 0.2 . 1 . . . . A 29 TYR N . 36522 1 301 . 1 . 1 30 30 GLY H H 1 8.2880 0.02 . 1 . . . . A 30 GLY H . 36522 1 302 . 1 . 1 30 30 GLY HA2 H 1 4.7820 0.02 . 2 . . . . A 30 GLY HA2 . 36522 1 303 . 1 . 1 30 30 GLY HA3 H 1 3.6260 0.02 . 2 . . . . A 30 GLY HA3 . 36522 1 304 . 1 . 1 30 30 GLY CA C 13 45.5480 0.3 . 1 . . . . A 30 GLY CA . 36522 1 305 . 1 . 1 30 30 GLY N N 15 113.3700 0.2 . 1 . . . . A 30 GLY N . 36522 1 306 . 1 . 1 31 31 VAL H H 1 8.4580 0.02 . 1 . . . . A 31 VAL H . 36522 1 307 . 1 . 1 31 31 VAL HA H 1 4.8660 0.02 . 1 . . . . A 31 VAL HA . 36522 1 308 . 1 . 1 31 31 VAL HB H 1 1.6790 0.02 . 1 . . . . A 31 VAL HB . 36522 1 309 . 1 . 1 31 31 VAL HG11 H 1 0.8060 0.02 . 2 . . . . A 31 VAL HG11 . 36522 1 310 . 1 . 1 31 31 VAL HG12 H 1 0.8060 0.02 . 2 . . . . A 31 VAL HG12 . 36522 1 311 . 1 . 1 31 31 VAL HG13 H 1 0.8060 0.02 . 2 . . . . A 31 VAL HG13 . 36522 1 312 . 1 . 1 31 31 VAL HG21 H 1 0.8210 0.02 . 2 . . . . A 31 VAL HG21 . 36522 1 313 . 1 . 1 31 31 VAL HG22 H 1 0.8210 0.02 . 2 . . . . A 31 VAL HG22 . 36522 1 314 . 1 . 1 31 31 VAL HG23 H 1 0.8210 0.02 . 2 . . . . A 31 VAL HG23 . 36522 1 315 . 1 . 1 31 31 VAL CA C 13 59.7870 0.3 . 1 . . . . A 31 VAL CA . 36522 1 316 . 1 . 1 31 31 VAL CB C 13 36.1840 0.3 . 1 . . . . A 31 VAL CB . 36522 1 317 . 1 . 1 31 31 VAL CG1 C 13 20.4280 0.3 . 2 . . . . A 31 VAL CG1 . 36522 1 318 . 1 . 1 31 31 VAL CG2 C 13 21.3480 0.3 . 2 . . . . A 31 VAL CG2 . 36522 1 319 . 1 . 1 31 31 VAL N N 15 115.7800 0.2 . 1 . . . . A 31 VAL N . 36522 1 320 . 1 . 1 32 32 CYS H H 1 9.1230 0.02 . 1 . . . . A 32 CYS H . 36522 1 321 . 1 . 1 32 32 CYS HA H 1 5.0290 0.02 . 1 . . . . A 32 CYS HA . 36522 1 322 . 1 . 1 32 32 CYS HB2 H 1 2.7130 0.02 . 2 . . . . A 32 CYS HB2 . 36522 1 323 . 1 . 1 32 32 CYS HB3 H 1 3.3130 0.02 . 2 . . . . A 32 CYS HB3 . 36522 1 324 . 1 . 1 32 32 CYS CA C 13 54.2100 0.3 . 1 . . . . A 32 CYS CA . 36522 1 325 . 1 . 1 32 32 CYS CB C 13 35.7650 0.3 . 1 . . . . A 32 CYS CB . 36522 1 326 . 1 . 1 32 32 CYS N N 15 125.1400 0.2 . 1 . . . . A 32 CYS N . 36522 1 327 . 1 . 1 33 33 TYR H H 1 8.8250 0.02 . 1 . . . . A 33 TYR H . 36522 1 328 . 1 . 1 33 33 TYR HA H 1 4.0450 0.02 . 1 . . . . A 33 TYR HA . 36522 1 329 . 1 . 1 33 33 TYR HB2 H 1 2.7000 0.02 . 2 . . . . A 33 TYR HB2 . 36522 1 330 . 1 . 1 33 33 TYR HB3 H 1 2.9320 0.02 . 2 . . . . A 33 TYR HB3 . 36522 1 331 . 1 . 1 33 33 TYR HD1 H 1 6.9810 0.02 . 3 . . . . A 33 TYR HD1 . 36522 1 332 . 1 . 1 33 33 TYR HD2 H 1 6.9810 0.02 . 3 . . . . A 33 TYR HD2 . 36522 1 333 . 1 . 1 33 33 TYR HE1 H 1 6.7790 0.02 . 3 . . . . A 33 TYR HE1 . 36522 1 334 . 1 . 1 33 33 TYR HE2 H 1 6.7790 0.02 . 3 . . . . A 33 TYR HE2 . 36522 1 335 . 1 . 1 33 33 TYR CA C 13 61.0750 0.3 . 1 . . . . A 33 TYR CA . 36522 1 336 . 1 . 1 33 33 TYR CB C 13 39.1550 0.3 . 1 . . . . A 33 TYR CB . 36522 1 337 . 1 . 1 33 33 TYR CD1 C 13 132.7500 0.3 . 3 . . . . A 33 TYR CD1 . 36522 1 338 . 1 . 1 33 33 TYR CD2 C 13 132.7500 0.3 . 3 . . . . A 33 TYR CD2 . 36522 1 339 . 1 . 1 33 33 TYR CE1 C 13 118.1500 0.3 . 3 . . . . A 33 TYR CE1 . 36522 1 340 . 1 . 1 33 33 TYR CE2 C 13 118.1500 0.3 . 3 . . . . A 33 TYR CE2 . 36522 1 341 . 1 . 1 33 33 TYR N N 15 132.8600 0.2 . 1 . . . . A 33 TYR N . 36522 1 stop_ save_