data_31208 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31208 _Entry.Title ; Backbone Modification in the Fungal Defensin Plectasin: beta3-Residues in the helix ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-10-24 _Entry.Accession_date 2024-10-24 _Entry.Last_release_date 2024-11-01 _Entry.Original_release_date 2024-11-01 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _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 T. Harmon T. W. . . 31208 2 J. Song J. . . . 31208 3 A. Gulewicz A. J. . . 31208 4 Y. Di Y. P. . . 31208 5 W. Horne W. S. . . 31208 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 31208 antibiotic . 31208 defensin . 31208 'plectasin derivative' . 31208 proteomimetic . 31208 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31208 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 240 31208 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 . . 2025-01-28 . original BMRB . 31208 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9E3W 'BMRB Entry Tracking System' 31208 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31208 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 39714882 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural and Functional Mimicry of the Antimicrobial Defensin Plectasin by Analogues with Engineered Backbone Composition ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Chembiochem _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 . _Citation.Page_last . _Citation.Year 2024 _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 T. Harmon T. W. . . 31208 1 2 J. Song J. . . . 31208 1 3 A. Gulewicz A. J. . . 31208 1 4 Y. Di Y. P. . . 31208 1 5 W. Horne W. S. . . 31208 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31208 _Assembly.ID 1 _Assembly.Name 'Fungal defensin plectasin variant NZ2114' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 31208 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 4 4 SG . 1 . 1 CYS 30 30 SG . . . . . . . . . . . . 31208 1 2 disulfide single . 1 . 1 CYS 15 15 SG . 1 . 1 CYS 37 37 SG . . . . . . . . . . . . 31208 1 3 disulfide single . 1 . 1 CYS 19 19 SG . 1 . 1 CYS 39 39 SG . . . . . . . . . . . . 31208 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31208 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GFGCNGPWNEDDXRCHXHCX SIKGYKGGYCAKGGFVCKCY X ; _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 41 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4464.146 _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 . GLY . 31208 1 2 . PHE . 31208 1 3 . GLY . 31208 1 4 . CYS . 31208 1 5 . ASN . 31208 1 6 . GLY . 31208 1 7 . PRO . 31208 1 8 . TRP . 31208 1 9 . ASN . 31208 1 10 . GLU . 31208 1 11 . ASP . 31208 1 12 . ASP . 31208 1 13 . B3L . 31208 1 14 . ARG . 31208 1 15 . CYS . 31208 1 16 . HIS . 31208 1 17 . B3X . 31208 1 18 . HIS . 31208 1 19 . CYS . 31208 1 20 . B3K . 31208 1 21 . SER . 31208 1 22 . ILE . 31208 1 23 . LYS . 31208 1 24 . GLY . 31208 1 25 . TYR . 31208 1 26 . LYS . 31208 1 27 . GLY . 31208 1 28 . GLY . 31208 1 29 . TYR . 31208 1 30 . CYS . 31208 1 31 . ALA . 31208 1 32 . LYS . 31208 1 33 . GLY . 31208 1 34 . GLY . 31208 1 35 . PHE . 31208 1 36 . VAL . 31208 1 37 . CYS . 31208 1 38 . LYS . 31208 1 39 . CYS . 31208 1 40 . TYR . 31208 1 41 . NH2 . 31208 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 31208 1 . PHE 2 2 31208 1 . GLY 3 3 31208 1 . CYS 4 4 31208 1 . ASN 5 5 31208 1 . GLY 6 6 31208 1 . PRO 7 7 31208 1 . TRP 8 8 31208 1 . ASN 9 9 31208 1 . GLU 10 10 31208 1 . ASP 11 11 31208 1 . ASP 12 12 31208 1 . B3L 13 13 31208 1 . ARG 14 14 31208 1 . CYS 15 15 31208 1 . HIS 16 16 31208 1 . B3X 17 17 31208 1 . HIS 18 18 31208 1 . CYS 19 19 31208 1 . B3K 20 20 31208 1 . SER 21 21 31208 1 . ILE 22 22 31208 1 . LYS 23 23 31208 1 . GLY 24 24 31208 1 . TYR 25 25 31208 1 . LYS 26 26 31208 1 . GLY 27 27 31208 1 . GLY 28 28 31208 1 . TYR 29 29 31208 1 . CYS 30 30 31208 1 . ALA 31 31 31208 1 . LYS 32 32 31208 1 . GLY 33 33 31208 1 . GLY 34 34 31208 1 . PHE 35 35 31208 1 . VAL 36 36 31208 1 . CYS 37 37 31208 1 . LYS 38 38 31208 1 . CYS 39 39 31208 1 . TYR 40 40 31208 1 . NH2 41 41 31208 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 31208 _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 . 96584 organism . 'Pseudoplectania nigrella' 'Ebony cup' . . Eukaryota Fungi Pseudoplectania nigrella . . . . . . . . . . . . . 31208 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 31208 _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' . . . . . . . . . . . . . . . . 31208 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_B3K _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_B3K _Chem_comp.Entry_ID 31208 _Chem_comp.ID B3K _Chem_comp.Provenance PDB _Chem_comp.Name '(3S)-3,7-DIAMINOHEPTANOIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code B3K _Chem_comp.PDB_code B3K _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 K _Chem_comp.Three_letter_code B3K _Chem_comp.Number_atoms_all 27 _Chem_comp.Number_atoms_nh 11 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C7H16N2O2/c8-4-2-1-3-6(9)5-7(10)11/h6H,1-5,8-9H2,(H,10,11)/t6-/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 LYS _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 'C7 H16 N2 O2' _Chem_comp.Formula_weight 160.214 _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 'OpenEye/OEToolkits V1.4.2' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _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 C(CCN)CC(CC(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 31208 B3K C(CCN)C[C@@H](CC(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31208 B3K InChI=1S/C7H16N2O2/c8-4-2-1-3-6(9)5-7(10)11/h6H,1-5,8-9H2,(H,10,11)/t6-/m0/s1 InChI InChI 1.03 31208 B3K NCCCC[C@H](N)CC(O)=O SMILES_CANONICAL CACTVS 3.341 31208 B3K NCCCC[CH](N)CC(O)=O SMILES CACTVS 3.341 31208 B3K O=C(O)CC(N)CCCCN SMILES ACDLabs 10.04 31208 B3K PJDINCOFOROBQW-LURJTMIESA-N InChIKey InChI 1.03 31208 B3K 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 '(3S)-3,7-diaminoheptanoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 31208 B3K '(3S)-3,7-diaminoheptanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 31208 B3K 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 . . . . -4.637 . -7.266 . 29.890 . 0.348 -3.287 -0.934 1 . 31208 B3K CB CB CB CB . C . . S 0 . . . 1 N N . . . . -4.334 . -8.529 . 30.560 . 0.720 -2.031 -0.275 2 . 31208 B3K CG CG CG CG . C . . N 0 . . . 1 N N . . . . -4.810 . -9.671 . 29.699 . 2.199 -1.706 -0.570 3 . 31208 B3K CD CD CD CD . C . . N 0 . . . 1 N N . . . . -6.288 . -9.600 . 29.401 . 3.214 -2.740 -0.063 4 . 31208 B3K CE CE CE CE . C . . N 0 . . . 1 N N . . . . -6.541 . -9.873 . 27.927 . 4.670 -2.338 -0.313 5 . 31208 B3K CF CF CF CF . C . . N 0 . . . 1 N N . . . . -6.958 . -11.287 . 27.644 . 5.633 -3.392 0.233 6 . 31208 B3K NZ NZ NZ NZ . N . . N 0 . . . 1 N N . . . . -7.572 . -11.356 . 26.331 . 7.013 -3.002 -0.031 7 . 31208 B3K CA CA CA CA . C . . N 0 . . . 1 N N . . . . -2.864 . -8.813 . 30.822 . -0.211 -0.910 -0.769 8 . 31208 B3K C C C C . C . . N 0 . . . 1 N N . . . . -2.336 . -8.086 . 32.051 . 0.063 0.418 -0.101 9 . 31208 B3K O O O O . O . . N 0 . . . 1 N N . . . . -2.663 . -8.462 . 33.167 . 0.516 0.579 1.022 10 . 31208 B3K OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . -1.525 . -7.056 . 31.828 . -0.232 1.437 -0.948 11 . 31208 B3K H H H 1HN . H . . N 0 . . . 1 N N . . . . -4.706 . -6.536 . 30.570 . 0.329 -3.300 -1.928 12 . 31208 B3K H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . -3.907 . -7.049 . 29.241 . -0.061 -4.000 -0.374 13 . 31208 B3K HB HB HB HB . H . . N 0 . . . 1 N N . . . . -4.838 . -8.438 . 31.533 . 0.582 -2.160 0.804 14 . 31208 B3K HG2 HG2 HG2 1HG . H . . N 0 . . . 1 N N . . . . -4.608 . -10.613 . 30.229 . 2.341 -1.588 -1.651 15 . 31208 B3K HG3 HG3 HG3 2HG . H . . N 0 . . . 1 N N . . . . -4.273 . -9.613 . 28.741 . 2.454 -0.735 -0.124 16 . 31208 B3K HD2 HD2 HD2 1HD . H . . N 0 . . . 1 N N . . . . -6.660 . -8.596 . 29.652 . 3.017 -3.719 -0.517 17 . 31208 B3K HD3 HD3 HD3 2HD . H . . N 0 . . . 1 N N . . . . -6.812 . -10.358 . 30.002 . 3.058 -2.864 1.016 18 . 31208 B3K HE2 HE2 HE2 1HE . H . . N 0 . . . 1 N N . . . . -5.610 . -9.673 . 27.377 . 4.845 -2.212 -1.387 19 . 31208 B3K HE3 HE3 HE3 2HE . H . . N 0 . . . 1 N N . . . . -7.368 . -9.220 . 27.611 . 4.869 -1.370 0.165 20 . 31208 B3K HF1 HF1 HF1 1HF . H . . N 0 . . . 1 N N . . . . -7.681 . -11.615 . 28.405 . 5.491 -3.514 1.312 21 . 31208 B3K HF2 HF2 HF2 2HF . H . . N 0 . . . 1 N N . . . . -6.075 . -11.942 . 27.671 . 5.439 -4.360 -0.242 22 . 31208 B3K HNZ1 HNZ1 HNZ1 1HNZ . H . . N 0 . . . 0 N N . . . . -8.567 . -11.372 . 26.428 . 7.477 -2.427 0.640 23 . 31208 B3K HNZ2 HNZ2 HNZ2 2HNZ . H . . N 0 . . . 0 N N . . . . -7.302 . -10.556 . 25.795 . 7.376 -3.145 -0.950 24 . 31208 B3K HA1 HA1 HA1 1HA . H . . N 0 . . . 1 N N . . . . -2.742 . -9.895 . 30.979 . -0.078 -0.751 -1.846 25 . 31208 B3K HA2 HA2 HA2 2HA . H . . N 0 . . . 1 N N . . . . -2.294 . -8.456 . 29.952 . -1.257 -1.188 -0.590 26 . 31208 B3K HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . -1.256 . -6.679 . 32.657 . -0.037 2.312 -0.548 27 . 31208 B3K 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 CB N N 1 . 31208 B3K 2 . SING N H N N 2 . 31208 B3K 3 . SING N H2 N N 3 . 31208 B3K 4 . SING CB CG N N 4 . 31208 B3K 5 . SING CB CA N N 5 . 31208 B3K 6 . SING CB HB N N 6 . 31208 B3K 7 . SING CG CD N N 7 . 31208 B3K 8 . SING CG HG2 N N 8 . 31208 B3K 9 . SING CG HG3 N N 9 . 31208 B3K 10 . SING CD CE N N 10 . 31208 B3K 11 . SING CD HD2 N N 11 . 31208 B3K 12 . SING CD HD3 N N 12 . 31208 B3K 13 . SING CE CF N N 13 . 31208 B3K 14 . SING CE HE2 N N 14 . 31208 B3K 15 . SING CE HE3 N N 15 . 31208 B3K 16 . SING CF NZ N N 16 . 31208 B3K 17 . SING CF HF1 N N 17 . 31208 B3K 18 . SING CF HF2 N N 18 . 31208 B3K 19 . SING NZ HNZ1 N N 19 . 31208 B3K 20 . SING NZ HNZ2 N N 20 . 31208 B3K 21 . SING CA C N N 21 . 31208 B3K 22 . SING CA HA1 N N 22 . 31208 B3K 23 . SING CA HA2 N N 23 . 31208 B3K 24 . SING C OXT N N 24 . 31208 B3K 25 . DOUB C O N N 25 . 31208 B3K 26 . SING OXT HXT N N 26 . 31208 B3K stop_ save_ save_chem_comp_B3L _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_B3L _Chem_comp.Entry_ID 31208 _Chem_comp.ID B3L _Chem_comp.Provenance PDB _Chem_comp.Name '(3S)-3-amino-5-methylhexanoic acid' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code B3L _Chem_comp.PDB_code B3L _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 X _Chem_comp.Three_letter_code B3L _Chem_comp.Number_atoms_all 25 _Chem_comp.Number_atoms_nh 10 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C7H15NO2/c1-5(2)3-6(8)4-7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t6-/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 . _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 (S)-beta-3-homoleucine _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C7 H15 N O2' _Chem_comp.Formula_weight 145.200 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 3C3F _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(C)CC(CC(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 31208 B3L CC(C)C[C@@H](CC(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31208 B3L CC(C)C[C@H](N)CC(O)=O SMILES_CANONICAL CACTVS 3.341 31208 B3L CC(C)C[CH](N)CC(O)=O SMILES CACTVS 3.341 31208 B3L InChI=1S/C7H15NO2/c1-5(2)3-6(8)4-7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t6-/m0/s1 InChI InChI 1.03 31208 B3L MLYMSIKVLAPCAK-LURJTMIESA-N InChIKey InChI 1.03 31208 B3L O=C(O)CC(N)CC(C)C SMILES ACDLabs 10.04 31208 B3L 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 '(3S)-3-amino-5-methyl-hexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 31208 B3L '(3S)-3-amino-5-methylhexanoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 31208 B3L 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 O O O O . O . . N 0 . . . 1 N N . . . . 13.557 . -5.521 . 27.933 . 2.383 -1.147 -0.022 1 . 31208 B3L C C C C . C . . N 0 . . . 1 N N . . . . 14.050 . -5.689 . 26.840 . 2.448 0.049 -0.176 2 . 31208 B3L CA CA CA CA . C . . N 0 . . . 1 N N . . . . 13.272 . -5.365 . 25.602 . 1.193 0.882 -0.147 3 . 31208 B3L CB CB CB CB . C . . S 0 . . . 1 N N . . . . 12.749 . -3.939 . 25.567 . -0.016 -0.025 0.093 4 . 31208 B3L N N N N . N . . N 0 . . . 1 N N . . . . 13.757 . -3.104 . 24.938 . 0.082 -0.628 1.429 5 . 31208 B3L CG CG CG CG . C . . N 0 . . . 1 N N . . . . 11.449 . -3.951 . 24.776 . -1.300 0.801 -0.001 6 . 31208 B3L CD CD CD CD . C . . N 0 . . . 1 N N . . . . 10.885 . -2.571 . 24.519 . -2.512 -0.127 0.102 7 . 31208 B3L CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 N N . . . . 9.718 . -2.680 . 23.554 . -3.792 0.709 0.151 8 . 31208 B3L CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 N N . . . . 10.453 . -1.883 . 25.813 . -2.552 -1.051 -1.117 9 . 31208 B3L HA HA HA HA . H . . N 0 . . . 1 N N . . . . 13.934 . -5.508 . 24.735 . 1.262 1.615 0.657 10 . 31208 B3L HAA HAA HAA HAA . H . . N 0 . . . 1 N N . . . . 12.397 . -6.032 . 25.585 . 1.076 1.398 -1.100 11 . 31208 B3L HB HB HB HB . H . . N 0 . . . 1 N N . . . . 12.550 . -3.538 . 26.572 . -0.034 -0.812 -0.660 12 . 31208 B3L HN HN HN HN . H . . N 0 . . . 1 N N . . . . 13.840 . -2.244 . 25.442 . 0.066 0.080 2.147 13 . 31208 B3L HG HG HG HG . H . . N 0 . . . 1 N N . . . . 11.644 . -4.428 . 23.804 . -1.327 1.525 0.813 14 . 31208 B3L HGA HGA HGA HGA . H . . N 0 . . . 1 N N . . . . 10.708 . -4.499 . 25.377 . -1.325 1.326 -0.956 15 . 31208 B3L HD HD HD HD . H . . N 0 . . . 1 N N . . . . 11.676 . -1.949 . 24.075 . -2.435 -0.726 1.010 16 . 31208 B3L H3E2 H3E2 H3E2 H3E2 . H . . N 0 . . . 0 N N . . . . 9.717 . -1.810 . 22.880 . -4.657 0.047 0.201 17 . 31208 B3L H2E2 H2E2 H2E2 H2E2 . H . . N 0 . . . 0 N N . . . . 9.816 . -3.602 . 22.963 . -3.774 1.350 1.032 18 . 31208 B3L H1E2 H1E2 H1E2 H1E2 . H . . N 0 . . . 0 N N . . . . 8.775 . -2.706 . 24.120 . -3.858 1.326 -0.746 19 . 31208 B3L H3E1 H3E1 H3E1 H3E1 . H . . N 0 . . . 0 N N . . . . 11.211 . -1.141 . 26.104 . -3.415 -1.712 -1.043 20 . 31208 B3L H2E1 H2E1 H2E1 H2E1 . H . . N 0 . . . 0 N N . . . . 9.488 . -1.380 . 25.656 . -2.629 -0.452 -2.024 21 . 31208 B3L H1E1 H1E1 H1E1 H1E1 . H . . N 0 . . . 0 N N . . . . 10.349 . -2.633 . 26.611 . -1.640 -1.647 -1.151 22 . 31208 B3L OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 15.382 . -6.199 . 26.731 . 3.639 0.637 -0.369 23 . 31208 B3L HNA HNA HNA HNA . H . . N 0 . . . 1 N Y . . . . 13.490 . -2.912 . 23.994 . -0.650 -1.307 1.574 24 . 31208 B3L HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 15.735 . -6.352 . 27.600 . 4.417 0.062 -0.376 25 . 31208 B3L 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 . DOUB C O N N 1 . 31208 B3L 2 . SING C OXT N N 2 . 31208 B3L 3 . SING CA C N N 3 . 31208 B3L 4 . SING CB CA N N 4 . 31208 B3L 5 . SING CB HB N N 5 . 31208 B3L 6 . SING N CB N N 6 . 31208 B3L 7 . SING N HNA N N 7 . 31208 B3L 8 . SING CG CB N N 8 . 31208 B3L 9 . SING CG HG N N 9 . 31208 B3L 10 . SING CD CG N N 10 . 31208 B3L 11 . SING CD CE1 N N 11 . 31208 B3L 12 . SING CE2 CD N N 12 . 31208 B3L 13 . SING CE2 H1E2 N N 13 . 31208 B3L 14 . SING CE1 H1E1 N N 14 . 31208 B3L 15 . SING CE1 H3E1 N N 15 . 31208 B3L 16 . SING HA CA N N 16 . 31208 B3L 17 . SING HAA CA N N 17 . 31208 B3L 18 . SING HN N N N 18 . 31208 B3L 19 . SING HGA CG N N 19 . 31208 B3L 20 . SING HD CD N N 20 . 31208 B3L 21 . SING H3E2 CE2 N N 21 . 31208 B3L 22 . SING H2E2 CE2 N N 22 . 31208 B3L 23 . SING H2E1 CE1 N N 23 . 31208 B3L 24 . SING OXT HXT N N 24 . 31208 B3L stop_ save_ save_chem_comp_B3X _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_B3X _Chem_comp.Entry_ID 31208 _Chem_comp.ID B3X _Chem_comp.Provenance PDB _Chem_comp.Name '(3S)-3,5-DIAMINO-5-OXOPENTANOIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code B3X _Chem_comp.PDB_code B3X _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 N _Chem_comp.Three_letter_code B3X _Chem_comp.Number_atoms_all 20 _Chem_comp.Number_atoms_nh 10 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H10N2O3/c6-3(1-4(7)8)2-5(9)10/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/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 ASN _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 'C5 H10 N2 O3' _Chem_comp.Formula_weight 146.144 _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 'OpenEye/OEToolkits V1.4.2' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _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 C(C(CC(=O)O)N)C(=O)N SMILES 'OpenEye OEToolkits' 1.5.0 31208 B3X C([C@@H](CC(=O)O)N)C(=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31208 B3X InChI=1S/C5H10N2O3/c6-3(1-4(7)8)2-5(9)10/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 InChI InChI 1.03 31208 B3X N[C@@H](CC(N)=O)CC(O)=O SMILES_CANONICAL CACTVS 3.341 31208 B3X N[CH](CC(N)=O)CC(O)=O SMILES CACTVS 3.341 31208 B3X O=C(N)CC(N)CC(=O)O SMILES ACDLabs 10.04 31208 B3X XOYSDPUJMJWCBH-VKHMYHEASA-N InChIKey InChI 1.03 31208 B3X 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 '(3S)-3,5-diamino-5-oxo-pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 31208 B3X '(3S)-3,5-diamino-5-oxopentanoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 31208 B3X 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 OE1 OE1 OE1 OE1 . O . . N 0 . . . 1 N N . . . . -5.125 . -9.871 . 19.976 . -1.020 -2.900 0.220 1 . 31208 B3X CD CD CD CD . C . . N 0 . . . 1 N N . . . . -4.304 . -9.526 . 19.167 . -0.885 -1.746 -0.176 2 . 31208 B3X NE2 NE2 NE2 NE2 . N . . N 0 . . . 1 N N . . . . -4.581 . -9.434 . 17.854 . -1.904 -1.009 -0.737 3 . 31208 B3X CG CG CG CG . C . . N 0 . . . 1 N N . . . . -2.897 . -9.234 . 19.649 . 0.436 -0.995 -0.152 4 . 31208 B3X CB CB CB CB . C . . S 0 . . . 1 N N . . . . -2.801 . -7.909 . 20.465 . 1.343 -1.371 1.031 5 . 31208 B3X N N N N . N . . N 0 . . . 1 N N . . . . -3.455 . -6.848 . 19.718 . 0.607 -1.105 2.273 6 . 31208 B3X CA CA CA CA . C . . N 0 . . . 1 N N . . . . -1.352 . -7.543 . 20.669 . 2.637 -0.544 1.073 7 . 31208 B3X C C C C . C . . N 0 . . . 1 N N . . . . -1.154 . -6.646 . 21.864 . 3.516 -0.777 -0.130 8 . 31208 B3X O O O O . O . . N 0 . . . 1 N N . . . . -1.300 . -7.114 . 22.989 . 3.628 -1.860 -0.692 9 . 31208 B3X OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . -0.828 . -5.391 . 21.624 . 4.190 0.333 -0.518 10 . 31208 B3X HE21 HE21 HE21 1HE2 . H . . N 0 . . . 0 N N . . . . -3.742 . -9.166 . 17.380 . -1.719 -0.066 -1.065 11 . 31208 B3X HE22 HE22 HE22 2HE2 . H . . N 0 . . . 0 N N . . . . -5.469 . -9.603 . 17.427 . -2.838 -1.396 -0.828 12 . 31208 B3X HG3 HG3 HG3 1HG . H . . N 0 . . . 1 N N . . . . -2.572 . -10.063 . 20.295 . 0.928 -1.247 -1.102 13 . 31208 B3X HG2 HG2 HG2 2HG . H . . N 0 . . . 1 N N . . . . -2.257 . -9.126 . 18.761 . 0.250 0.086 -0.165 14 . 31208 B3X HB HB HB HB . H . . N 0 . . . 1 N N . . . . -3.287 . -8.042 . 21.443 . 1.587 -2.439 0.999 15 . 31208 B3X H H H 1HN . H . . N 0 . . . 1 N N . . . . -3.605 . -6.062 . 20.317 . -0.091 -1.758 2.544 16 . 31208 B3X H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . -2.876 . -6.576 . 18.950 . 0.691 -0.200 2.675 17 . 31208 B3X HA1 HA1 HA1 1HA . H . . N 0 . . . 1 N N . . . . -0.776 . -8.467 . 20.825 . 3.198 -0.726 1.998 18 . 31208 B3X HA2 HA2 HA2 2HA . H . . N 0 . . . 1 N N . . . . -1.011 . -6.999 . 19.776 . 2.411 0.531 1.076 19 . 31208 B3X HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . -0.729 . -4.926 . 22.447 . 4.784 0.221 -1.289 20 . 31208 B3X 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 . DOUB OE1 CD N N 1 . 31208 B3X 2 . SING CD NE2 N N 2 . 31208 B3X 3 . SING CD CG N N 3 . 31208 B3X 4 . SING NE2 HE21 N N 4 . 31208 B3X 5 . SING NE2 HE22 N N 5 . 31208 B3X 6 . SING CG CB N N 6 . 31208 B3X 7 . SING CG HG3 N N 7 . 31208 B3X 8 . SING CG HG2 N N 8 . 31208 B3X 9 . SING CB N N N 9 . 31208 B3X 10 . SING CB CA N N 10 . 31208 B3X 11 . SING CB HB N N 11 . 31208 B3X 12 . SING N H N N 12 . 31208 B3X 13 . SING N H2 N N 13 . 31208 B3X 14 . SING CA C N N 14 . 31208 B3X 15 . SING CA HA1 N N 15 . 31208 B3X 16 . SING CA HA2 N N 16 . 31208 B3X 17 . SING C OXT N N 17 . 31208 B3X 18 . DOUB C O N N 18 . 31208 B3X 19 . SING OXT HXT N N 19 . 31208 B3X stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 31208 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _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 NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _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 'H2 N' _Chem_comp.Formula_weight 16.023 _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 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _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 InChI=1/H3N/h1H3 InChI InChI 1.02b 31208 NH2 N SMILES ACDLabs 10.04 31208 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 31208 NH2 [NH2] SMILES CACTVS 3.341 31208 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 31208 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 31208 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31208 NH2 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 ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 31208 NH2 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 . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 31208 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 31208 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 31208 NH2 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 HN1 N N 1 . 31208 NH2 2 . SING N HN2 N N 2 . 31208 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31208 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.23 mM Heterogeneous-backbone analogue of plectasin variant NZ2114: beta3-Leu13, beta3-Asn17, beta3-Lys20, 20 mM [U-2H] sodium acetate, 0.09 mM DSS, 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 'Heterogeneous-backbone analogue of plectasin variant NZ2114: beta3-Leu13, beta3-Asn17, beta3-Lys20' 'natural abundance' . . 1 $entity_1 . . 0.23 . . mM . . . . 31208 1 2 'sodium acetate' [U-2H] . . . . . . 20 . . mM . . . . 31208 1 3 DSS 'natural abundance' . . . . . . 0.09 . . mM . . . . 31208 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 31208 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 20 . mM 31208 1 pH 3.8 . pH* 31208 1 pressure 1 . atm 31208 1 temperature 298 . K 31208 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31208 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 31208 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 31208 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31208 _Software.ID 2 _Software.Type . _Software.Name Poky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Manthey, Tonelli, Clos II, Rahimi, Markley and Lee' . . 31208 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 31208 2 'peak picking' . 31208 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31208 _Software.ID 3 _Software.Type . _Software.Name ARIA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 31208 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31208 3 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 31208 _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 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 31208 _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' . 700 . . . 31208 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 31208 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31208 1 2 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31208 1 3 '2D DQF-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31208 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31208 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 31208 _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 0.000 internal direct 1.0 . . . . . 31208 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 31208 _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 31208 1 2 '2D 1H-1H COSY' . . . 31208 1 3 '2D DQF-COSY' . . . 31208 1 4 '2D 1H-1H NOESY' . . . 31208 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 GLY HA2 H 1 3.613 0.000 . 2 . . . . A 1 GLY HA2 . 31208 1 2 . 1 . 1 2 2 PHE H H 1 8.657 0.001 . 1 . . . . A 2 PHE H . 31208 1 3 . 1 . 1 2 2 PHE HA H 1 4.024 0.002 . 1 . . . . A 2 PHE HA . 31208 1 4 . 1 . 1 2 2 PHE HB2 H 1 2.963 0.000 . 2 . . . . A 2 PHE HB2 . 31208 1 5 . 1 . 1 2 2 PHE HB3 H 1 2.728 0.001 . 2 . . . . A 2 PHE HB3 . 31208 1 6 . 1 . 1 2 2 PHE HD1 H 1 6.916 0.000 . 3 . . . . A 2 PHE HD1 . 31208 1 7 . 1 . 1 2 2 PHE HD2 H 1 6.916 0.000 . 3 . . . . A 2 PHE HD2 . 31208 1 8 . 1 . 1 2 2 PHE HE1 H 1 7.238 0.000 . 3 . . . . A 2 PHE HE1 . 31208 1 9 . 1 . 1 2 2 PHE HE2 H 1 7.238 0.000 . 3 . . . . A 2 PHE HE2 . 31208 1 10 . 1 . 1 3 3 GLY H H 1 8.182 0.000 . 1 . . . . A 3 GLY H . 31208 1 11 . 1 . 1 3 3 GLY HA2 H 1 3.474 0.000 . 2 . . . . A 3 GLY HA2 . 31208 1 12 . 1 . 1 4 4 CYS H H 1 7.651 0.002 . 1 . . . . A 4 CYS H . 31208 1 13 . 1 . 1 4 4 CYS HA H 1 4.713 0.002 . 1 . . . . A 4 CYS HA . 31208 1 14 . 1 . 1 4 4 CYS HB2 H 1 2.762 0.000 . 2 . . . . A 4 CYS HB2 . 31208 1 15 . 1 . 1 4 4 CYS HB3 H 1 2.631 0.000 . 2 . . . . A 4 CYS HB3 . 31208 1 16 . 1 . 1 5 5 ASN H H 1 8.084 0.001 . 1 . . . . A 5 ASN H . 31208 1 17 . 1 . 1 5 5 ASN HA H 1 5.168 0.001 . 1 . . . . A 5 ASN HA . 31208 1 18 . 1 . 1 5 5 ASN HB2 H 1 3.068 0.000 . 2 . . . . A 5 ASN HB2 . 31208 1 19 . 1 . 1 5 5 ASN HB3 H 1 2.716 0.000 . 2 . . . . A 5 ASN HB3 . 31208 1 20 . 1 . 1 5 5 ASN HD21 H 1 6.916 0.000 . 2 . . . . A 5 ASN HD21 . 31208 1 21 . 1 . 1 5 5 ASN HD22 H 1 7.377 0.000 . 2 . . . . A 5 ASN HD22 . 31208 1 22 . 1 . 1 6 6 GLY H H 1 7.261 0.000 . 1 . . . . A 6 GLY H . 31208 1 23 . 1 . 1 6 6 GLY HA2 H 1 1.688 0.002 . 2 . . . . A 6 GLY HA2 . 31208 1 24 . 1 . 1 7 7 PRO HA H 1 3.980 0.001 . 1 . . . . A 7 PRO HA . 31208 1 25 . 1 . 1 7 7 PRO HB2 H 1 1.843 0.000 . 2 . . . . A 7 PRO HB2 . 31208 1 26 . 1 . 1 7 7 PRO HB3 H 1 1.176 0.002 . 2 . . . . A 7 PRO HB3 . 31208 1 27 . 1 . 1 7 7 PRO HG2 H 1 1.768 0.002 . 2 . . . . A 7 PRO HG2 . 31208 1 28 . 1 . 1 7 7 PRO HG3 H 1 1.514 0.004 . 2 . . . . A 7 PRO HG3 . 31208 1 29 . 1 . 1 7 7 PRO HD2 H 1 3.195 0.001 . 2 . . . . A 7 PRO HD2 . 31208 1 30 . 1 . 1 7 7 PRO HD3 H 1 3.114 0.001 . 2 . . . . A 7 PRO HD3 . 31208 1 31 . 1 . 1 8 8 TRP H H 1 7.631 0.000 . 1 . . . . A 8 TRP H . 31208 1 32 . 1 . 1 8 8 TRP HA H 1 4.747 0.002 . 1 . . . . A 8 TRP HA . 31208 1 33 . 1 . 1 8 8 TRP HB2 H 1 3.472 0.001 . 2 . . . . A 8 TRP HB2 . 31208 1 34 . 1 . 1 8 8 TRP HB3 H 1 3.163 0.004 . 2 . . . . A 8 TRP HB3 . 31208 1 35 . 1 . 1 8 8 TRP HD1 H 1 7.195 0.000 . 1 . . . . A 8 TRP HD1 . 31208 1 36 . 1 . 1 8 8 TRP HE1 H 1 10.147 0.001 . 1 . . . . A 8 TRP HE1 . 31208 1 37 . 1 . 1 8 8 TRP HE3 H 1 7.690 0.000 . 1 . . . . A 8 TRP HE3 . 31208 1 38 . 1 . 1 8 8 TRP HZ2 H 1 7.561 0.002 . 1 . . . . A 8 TRP HZ2 . 31208 1 39 . 1 . 1 8 8 TRP HZ3 H 1 7.225 0.000 . 1 . . . . A 8 TRP HZ3 . 31208 1 40 . 1 . 1 8 8 TRP HH2 H 1 7.322 0.000 . 1 . . . . A 8 TRP HH2 . 31208 1 41 . 1 . 1 9 9 ASN H H 1 7.851 0.001 . 1 . . . . A 9 ASN H . 31208 1 42 . 1 . 1 9 9 ASN HA H 1 4.731 0.003 . 1 . . . . A 9 ASN HA . 31208 1 43 . 1 . 1 9 9 ASN HB2 H 1 2.610 0.002 . 2 . . . . A 9 ASN HB2 . 31208 1 44 . 1 . 1 9 9 ASN HB3 H 1 2.397 0.000 . 2 . . . . A 9 ASN HB3 . 31208 1 45 . 1 . 1 9 9 ASN HD21 H 1 6.959 0.000 . 2 . . . . A 9 ASN HD21 . 31208 1 46 . 1 . 1 9 9 ASN HD22 H 1 7.577 0.000 . 2 . . . . A 9 ASN HD22 . 31208 1 47 . 1 . 1 10 10 GLU H H 1 8.494 0.001 . 1 . . . . A 10 GLU H . 31208 1 48 . 1 . 1 10 10 GLU HA H 1 4.798 0.005 . 1 . . . . A 10 GLU HA . 31208 1 49 . 1 . 1 10 10 GLU HB2 H 1 1.944 0.005 . 2 . . . . A 10 GLU HB2 . 31208 1 50 . 1 . 1 10 10 GLU HG2 H 1 2.269 0.000 . 2 . . . . A 10 GLU HG2 . 31208 1 51 . 1 . 1 11 11 ASP H H 1 8.582 0.000 . 1 . . . . A 11 ASP H . 31208 1 52 . 1 . 1 11 11 ASP HA H 1 4.932 0.001 . 1 . . . . A 11 ASP HA . 31208 1 53 . 1 . 1 11 11 ASP HB2 H 1 2.586 0.001 . 2 . . . . A 11 ASP HB2 . 31208 1 54 . 1 . 1 12 12 ASP H H 1 8.211 0.001 . 1 . . . . A 12 ASP H . 31208 1 55 . 1 . 1 12 12 ASP HA H 1 4.193 0.001 . 1 . . . . A 12 ASP HA . 31208 1 56 . 1 . 1 12 12 ASP HB2 H 1 2.803 0.001 . 2 . . . . A 12 ASP HB2 . 31208 1 57 . 1 . 1 13 13 B3L H H 1 7.858 0.000 . 1 . . . . A 13 B3L H . 31208 1 58 . 1 . 1 13 13 B3L H1E1 H 1 0.723 0.002 . 2 . . . . A 13 B3L H1E1 . 31208 1 59 . 1 . 1 13 13 B3L H1E2 H 1 0.815 0.001 . 4 1 . . . A 13 B3L H1E2 . 31208 1 60 . 1 . 1 13 13 B3L H2E1 H 1 0.723 0.002 . 4 1 . . . A 13 B3L H2E1 . 31208 1 61 . 1 . 1 13 13 B3L H2E2 H 1 0.815 0.001 . 4 1 . . . A 13 B3L H2E2 . 31208 1 62 . 1 . 1 13 13 B3L H3E1 H 1 0.723 0.002 . 2 . . . . A 13 B3L H3E1 . 31208 1 63 . 1 . 1 13 13 B3L H3E2 H 1 0.815 0.001 . 4 1 . . . A 13 B3L H3E2 . 31208 1 64 . 1 . 1 13 13 B3L HA H 1 4.281 0.001 . 1 . . . . A 13 B3L HA . 31208 1 65 . 1 . 1 13 13 B3L HB1 H 1 2.410 0.003 . 4 1 . . . A 13 B3L HB1 . 31208 1 66 . 1 . 1 13 13 B3L HB2 H 1 2.558 0.002 . 4 1 . . . A 13 B3L HB2 . 31208 1 67 . 1 . 1 13 13 B3L HD H 1 1.589 0.006 . 1 . . . . A 13 B3L HD . 31208 1 68 . 1 . 1 13 13 B3L HG H 1 1.267 0.001 . 4 1 . . . A 13 B3L HG . 31208 1 69 . 1 . 1 13 13 B3L HGA H 1 1.660 0.001 . 4 1 . . . A 13 B3L HGA . 31208 1 70 . 1 . 1 14 14 ARG H H 1 7.593 0.001 . 1 . . . . A 14 ARG H . 31208 1 71 . 1 . 1 14 14 ARG HA H 1 4.011 0.001 . 1 . . . . A 14 ARG HA . 31208 1 72 . 1 . 1 14 14 ARG HB2 H 1 1.830 0.002 . 2 . . . . A 14 ARG HB2 . 31208 1 73 . 1 . 1 14 14 ARG HB3 H 1 1.788 0.001 . 2 . . . . A 14 ARG HB3 . 31208 1 74 . 1 . 1 14 14 ARG HG2 H 1 1.804 0.000 . 2 . . . . A 14 ARG HG2 . 31208 1 75 . 1 . 1 14 14 ARG HG3 H 1 1.631 0.000 . 2 . . . . A 14 ARG HG3 . 31208 1 76 . 1 . 1 14 14 ARG HD2 H 1 3.214 0.000 . 2 . . . . A 14 ARG HD2 . 31208 1 77 . 1 . 1 14 14 ARG HD3 H 1 3.214 0.000 . 2 . . . . A 14 ARG HD3 . 31208 1 78 . 1 . 1 14 14 ARG HE H 1 7.429 0.001 . 1 . . . . A 14 ARG HE . 31208 1 79 . 1 . 1 15 15 CYS H H 1 7.731 0.001 . 1 . . . . A 15 CYS H . 31208 1 80 . 1 . 1 15 15 CYS HA H 1 5.035 0.000 . 1 . . . . A 15 CYS HA . 31208 1 81 . 1 . 1 15 15 CYS HB2 H 1 3.748 0.001 . 2 . . . . A 15 CYS HB2 . 31208 1 82 . 1 . 1 15 15 CYS HB3 H 1 2.838 0.001 . 2 . . . . A 15 CYS HB3 . 31208 1 83 . 1 . 1 16 16 HIS H H 1 9.052 0.000 . 1 . . . . A 16 HIS H . 31208 1 84 . 1 . 1 16 16 HIS HA H 1 3.560 0.001 . 1 . . . . A 16 HIS HA . 31208 1 85 . 1 . 1 16 16 HIS HB2 H 1 3.760 0.001 . 2 . . . . A 16 HIS HB2 . 31208 1 86 . 1 . 1 16 16 HIS HB3 H 1 3.197 0.003 . 2 . . . . A 16 HIS HB3 . 31208 1 87 . 1 . 1 16 16 HIS HD2 H 1 7.632 0.000 . 1 . . . . A 16 HIS HD2 . 31208 1 88 . 1 . 1 16 16 HIS HE1 H 1 8.816 0.000 . 1 . . . . A 16 HIS HE1 . 31208 1 89 . 1 . 1 17 17 B3X H H 1 8.350 0.001 . 1 . . . . A 17 B3X H . 31208 1 90 . 1 . 1 17 17 B3X HA H 1 4.663 0.000 . 1 . . . . A 17 B3X HA . 31208 1 91 . 1 . 1 17 17 B3X HB1 H 1 2.409 0.001 . 2 . . . . A 17 B3X HB1 . 31208 1 92 . 1 . 1 17 17 B3X HB2 H 1 2.670 0.000 . 2 . . . . A 17 B3X HB2 . 31208 1 93 . 1 . 1 17 17 B3X HE21 H 1 7.466 0.000 . 2 . . . . A 17 B3X HE21 . 31208 1 94 . 1 . 1 17 17 B3X HE22 H 1 7.761 0.000 . 2 . . . . A 17 B3X HE22 . 31208 1 95 . 1 . 1 17 17 B3X HG2 H 1 2.641 0.000 . 2 . . . . A 17 B3X HG2 . 31208 1 96 . 1 . 1 17 17 B3X HG3 H 1 2.792 0.000 . 2 . . . . A 17 B3X HG3 . 31208 1 97 . 1 . 1 18 18 HIS H H 1 8.645 0.000 . 1 . . . . A 18 HIS H . 31208 1 98 . 1 . 1 18 18 HIS HA H 1 4.171 0.001 . 1 . . . . A 18 HIS HA . 31208 1 99 . 1 . 1 18 18 HIS HB2 H 1 3.888 0.001 . 2 . . . . A 18 HIS HB2 . 31208 1 100 . 1 . 1 18 18 HIS HB3 H 1 3.076 0.000 . 2 . . . . A 18 HIS HB3 . 31208 1 101 . 1 . 1 18 18 HIS HD2 H 1 6.716 0.000 . 1 . . . . A 18 HIS HD2 . 31208 1 102 . 1 . 1 18 18 HIS HE1 H 1 8.054 0.000 . 1 . . . . A 18 HIS HE1 . 31208 1 103 . 1 . 1 19 19 CYS H H 1 8.296 0.001 . 1 . . . . A 19 CYS H . 31208 1 104 . 1 . 1 19 19 CYS HA H 1 3.870 0.005 . 1 . . . . A 19 CYS HA . 31208 1 105 . 1 . 1 19 19 CYS HB2 H 1 2.368 0.001 . 2 . . . . A 19 CYS HB2 . 31208 1 106 . 1 . 1 19 19 CYS HB3 H 1 2.188 0.001 . 2 . . . . A 19 CYS HB3 . 31208 1 107 . 1 . 1 20 20 B3K H H 1 7.427 0.001 . 1 . . . . A 20 B3K H . 31208 1 108 . 1 . 1 20 20 B3K HA H 1 4.071 0.003 . 1 . . . . A 20 B3K HA . 31208 1 109 . 1 . 1 20 20 B3K HD2 H 1 1.378 0.000 . 2 . . . . A 20 B3K HD2 . 31208 1 110 . 1 . 1 20 20 B3K HD3 H 1 1.378 0.000 . 2 . . . . A 20 B3K HD3 . 31208 1 111 . 1 . 1 20 20 B3K HE2 H 1 1.686 0.000 . 2 . . . . A 20 B3K HE2 . 31208 1 112 . 1 . 1 20 20 B3K HE3 H 1 1.686 0.000 . 2 . . . . A 20 B3K HE3 . 31208 1 113 . 1 . 1 20 20 B3K HF1 H 1 3.074 0.000 . 2 . . . . A 20 B3K HF1 . 31208 1 114 . 1 . 1 20 20 B3K HF2 H 1 3.074 0.000 . 2 . . . . A 20 B3K HF2 . 31208 1 115 . 1 . 1 20 20 B3K HG2 H 1 1.139 0.000 . 2 . . . . A 20 B3K HG2 . 31208 1 116 . 1 . 1 21 21 SER H H 1 7.624 0.001 . 1 . . . . A 21 SER H . 31208 1 117 . 1 . 1 21 21 SER HA H 1 4.206 0.002 . 1 . . . . A 21 SER HA . 31208 1 118 . 1 . 1 21 21 SER HB2 H 1 4.044 0.000 . 2 . . . . A 21 SER HB2 . 31208 1 119 . 1 . 1 21 21 SER HB3 H 1 3.873 0.001 . 2 . . . . A 21 SER HB3 . 31208 1 120 . 1 . 1 22 22 ILE H H 1 7.549 0.001 . 1 . . . . A 22 ILE H . 31208 1 121 . 1 . 1 22 22 ILE HA H 1 4.191 0.001 . 1 . . . . A 22 ILE HA . 31208 1 122 . 1 . 1 22 22 ILE HB H 1 1.998 0.000 . 1 . . . . A 22 ILE HB . 31208 1 123 . 1 . 1 22 22 ILE HG12 H 1 1.280 0.000 . 2 . . . . A 22 ILE HG12 . 31208 1 124 . 1 . 1 22 22 ILE HG13 H 1 0.804 0.001 . 2 . . . . A 22 ILE HG13 . 31208 1 125 . 1 . 1 22 22 ILE HG21 H 1 0.739 0.000 . 1 . . . . A 22 ILE HG21 . 31208 1 126 . 1 . 1 22 22 ILE HG22 H 1 0.739 0.000 . 1 . . . . A 22 ILE HG22 . 31208 1 127 . 1 . 1 22 22 ILE HG23 H 1 0.739 0.000 . 1 . . . . A 22 ILE HG23 . 31208 1 128 . 1 . 1 22 22 ILE HD11 H 1 0.532 0.002 . 1 . . . . A 22 ILE HD11 . 31208 1 129 . 1 . 1 22 22 ILE HD12 H 1 0.532 0.002 . 1 . . . . A 22 ILE HD12 . 31208 1 130 . 1 . 1 22 22 ILE HD13 H 1 0.532 0.002 . 1 . . . . A 22 ILE HD13 . 31208 1 131 . 1 . 1 23 23 LYS H H 1 8.147 0.001 . 1 . . . . A 23 LYS H . 31208 1 132 . 1 . 1 23 23 LYS HA H 1 4.021 0.002 . 1 . . . . A 23 LYS HA . 31208 1 133 . 1 . 1 23 23 LYS HB2 H 1 1.745 0.000 . 2 . . . . A 23 LYS HB2 . 31208 1 134 . 1 . 1 23 23 LYS HB3 H 1 1.692 0.000 . 2 . . . . A 23 LYS HB3 . 31208 1 135 . 1 . 1 23 23 LYS HG2 H 1 1.417 0.050 . 2 . . . . A 23 LYS HG2 . 31208 1 136 . 1 . 1 23 23 LYS HG3 H 1 1.417 0.050 . 2 . . . . A 23 LYS HG3 . 31208 1 137 . 1 . 1 23 23 LYS HD2 H 1 1.664 0.001 . 2 . . . . A 23 LYS HD2 . 31208 1 138 . 1 . 1 23 23 LYS HD3 H 1 1.664 0.001 . 2 . . . . A 23 LYS HD3 . 31208 1 139 . 1 . 1 23 23 LYS HE2 H 1 2.975 0.001 . 2 . . . . A 23 LYS HE2 . 31208 1 140 . 1 . 1 23 23 LYS HE3 H 1 2.975 0.001 . 2 . . . . A 23 LYS HE3 . 31208 1 141 . 1 . 1 24 24 GLY H H 1 8.460 0.001 . 1 . . . . A 24 GLY H . 31208 1 142 . 1 . 1 24 24 GLY HA2 H 1 3.543 0.002 . 2 . . . . A 24 GLY HA2 . 31208 1 143 . 1 . 1 25 25 TYR H H 1 7.833 0.000 . 1 . . . . A 25 TYR H . 31208 1 144 . 1 . 1 25 25 TYR HA H 1 4.815 0.000 . 1 . . . . A 25 TYR HA . 31208 1 145 . 1 . 1 25 25 TYR HB2 H 1 3.113 0.000 . 2 . . . . A 25 TYR HB2 . 31208 1 146 . 1 . 1 25 25 TYR HB3 H 1 2.908 0.002 . 2 . . . . A 25 TYR HB3 . 31208 1 147 . 1 . 1 25 25 TYR HD1 H 1 6.986 0.001 . 3 . . . . A 25 TYR HD1 . 31208 1 148 . 1 . 1 25 25 TYR HD2 H 1 6.986 0.001 . 3 . . . . A 25 TYR HD2 . 31208 1 149 . 1 . 1 25 25 TYR HE1 H 1 6.677 0.000 . 3 . . . . A 25 TYR HE1 . 31208 1 150 . 1 . 1 25 25 TYR HE2 H 1 6.677 0.000 . 3 . . . . A 25 TYR HE2 . 31208 1 151 . 1 . 1 26 26 LYS H H 1 9.272 0.000 . 1 . . . . A 26 LYS H . 31208 1 152 . 1 . 1 26 26 LYS HA H 1 4.356 0.002 . 1 . . . . A 26 LYS HA . 31208 1 153 . 1 . 1 26 26 LYS HB2 H 1 1.915 0.001 . 2 . . . . A 26 LYS HB2 . 31208 1 154 . 1 . 1 26 26 LYS HB3 H 1 1.679 0.000 . 2 . . . . A 26 LYS HB3 . 31208 1 155 . 1 . 1 26 26 LYS HG2 H 1 1.552 0.000 . 2 . . . . A 26 LYS HG2 . 31208 1 156 . 1 . 1 26 26 LYS HG3 H 1 1.501 0.000 . 2 . . . . A 26 LYS HG3 . 31208 1 157 . 1 . 1 26 26 LYS HD2 H 1 1.774 0.000 . 2 . . . . A 26 LYS HD2 . 31208 1 158 . 1 . 1 26 26 LYS HD3 H 1 1.774 0.000 . 2 . . . . A 26 LYS HD3 . 31208 1 159 . 1 . 1 26 26 LYS HE2 H 1 3.074 0.000 . 2 . . . . A 26 LYS HE2 . 31208 1 160 . 1 . 1 26 26 LYS HE3 H 1 3.074 0.000 . 2 . . . . A 26 LYS HE3 . 31208 1 161 . 1 . 1 27 27 GLY H H 1 7.040 0.001 . 1 . . . . A 27 GLY H . 31208 1 162 . 1 . 1 27 27 GLY HA2 H 1 2.693 0.000 . 2 . . . . A 27 GLY HA2 . 31208 1 163 . 1 . 1 28 28 GLY H H 1 6.540 0.002 . 1 . . . . A 28 GLY H . 31208 1 164 . 1 . 1 28 28 GLY HA2 H 1 4.188 0.000 . 2 . . . . A 28 GLY HA2 . 31208 1 165 . 1 . 1 29 29 TYR H H 1 8.619 0.002 . 1 . . . . A 29 TYR H . 31208 1 166 . 1 . 1 29 29 TYR HA H 1 4.848 0.001 . 1 . . . . A 29 TYR HA . 31208 1 167 . 1 . 1 29 29 TYR HB2 H 1 3.286 0.000 . 2 . . . . A 29 TYR HB2 . 31208 1 168 . 1 . 1 29 29 TYR HB3 H 1 3.138 0.001 . 2 . . . . A 29 TYR HB3 . 31208 1 169 . 1 . 1 29 29 TYR HD1 H 1 7.058 0.000 . 3 . . . . A 29 TYR HD1 . 31208 1 170 . 1 . 1 29 29 TYR HD2 H 1 7.058 0.000 . 3 . . . . A 29 TYR HD2 . 31208 1 171 . 1 . 1 29 29 TYR HE1 H 1 6.683 0.000 . 3 . . . . A 29 TYR HE1 . 31208 1 172 . 1 . 1 29 29 TYR HE2 H 1 6.683 0.000 . 3 . . . . A 29 TYR HE2 . 31208 1 173 . 1 . 1 30 30 CYS H H 1 8.777 0.002 . 1 . . . . A 30 CYS H . 31208 1 174 . 1 . 1 30 30 CYS HA H 1 5.521 0.001 . 1 . . . . A 30 CYS HA . 31208 1 175 . 1 . 1 30 30 CYS HB2 H 1 2.852 0.001 . 2 . . . . A 30 CYS HB2 . 31208 1 176 . 1 . 1 30 30 CYS HB3 H 1 2.571 0.000 . 2 . . . . A 30 CYS HB3 . 31208 1 177 . 1 . 1 31 31 ALA H H 1 9.457 0.000 . 1 . . . . A 31 ALA H . 31208 1 178 . 1 . 1 31 31 ALA HA H 1 4.690 0.000 . 1 . . . . A 31 ALA HA . 31208 1 179 . 1 . 1 31 31 ALA HB1 H 1 1.434 0.000 . 1 . . . . A 31 ALA HB1 . 31208 1 180 . 1 . 1 31 31 ALA HB2 H 1 1.434 0.000 . 1 . . . . A 31 ALA HB2 . 31208 1 181 . 1 . 1 31 31 ALA HB3 H 1 1.434 0.000 . 1 . . . . A 31 ALA HB3 . 31208 1 182 . 1 . 1 32 32 LYS H H 1 8.862 0.000 . 1 . . . . A 32 LYS H . 31208 1 183 . 1 . 1 32 32 LYS HA H 1 3.994 0.001 . 1 . . . . A 32 LYS HA . 31208 1 184 . 1 . 1 32 32 LYS HB2 H 1 1.982 0.003 . 2 . . . . A 32 LYS HB2 . 31208 1 185 . 1 . 1 32 32 LYS HB3 H 1 1.844 0.000 . 2 . . . . A 32 LYS HB3 . 31208 1 186 . 1 . 1 32 32 LYS HG2 H 1 1.477 0.000 . 2 . . . . A 32 LYS HG2 . 31208 1 187 . 1 . 1 32 32 LYS HG3 H 1 1.419 0.000 . 2 . . . . A 32 LYS HG3 . 31208 1 188 . 1 . 1 32 32 LYS HD2 H 1 1.712 0.000 . 2 . . . . A 32 LYS HD2 . 31208 1 189 . 1 . 1 32 32 LYS HD3 H 1 1.712 0.000 . 2 . . . . A 32 LYS HD3 . 31208 1 190 . 1 . 1 32 32 LYS HE2 H 1 3.000 0.003 . 2 . . . . A 32 LYS HE2 . 31208 1 191 . 1 . 1 32 32 LYS HE3 H 1 3.000 0.003 . 2 . . . . A 32 LYS HE3 . 31208 1 192 . 1 . 1 33 33 GLY H H 1 8.790 0.001 . 1 . . . . A 33 GLY H . 31208 1 193 . 1 . 1 33 33 GLY HA2 H 1 3.676 0.002 . 2 . . . . A 33 GLY HA2 . 31208 1 194 . 1 . 1 34 34 GLY H H 1 7.595 0.000 . 1 . . . . A 34 GLY H . 31208 1 195 . 1 . 1 34 34 GLY HA2 H 1 3.183 0.001 . 2 . . . . A 34 GLY HA2 . 31208 1 196 . 1 . 1 35 35 PHE H H 1 7.566 0.001 . 1 . . . . A 35 PHE H . 31208 1 197 . 1 . 1 35 35 PHE HA H 1 4.380 0.001 . 1 . . . . A 35 PHE HA . 31208 1 198 . 1 . 1 35 35 PHE HB2 H 1 3.348 0.002 . 2 . . . . A 35 PHE HB2 . 31208 1 199 . 1 . 1 35 35 PHE HB3 H 1 2.728 0.001 . 2 . . . . A 35 PHE HB3 . 31208 1 200 . 1 . 1 35 35 PHE HD1 H 1 7.325 0.000 . 3 . . . . A 35 PHE HD1 . 31208 1 201 . 1 . 1 35 35 PHE HD2 H 1 7.325 0.000 . 3 . . . . A 35 PHE HD2 . 31208 1 202 . 1 . 1 35 35 PHE HE1 H 1 7.367 0.000 . 3 . . . . A 35 PHE HE1 . 31208 1 203 . 1 . 1 35 35 PHE HE2 H 1 7.367 0.000 . 3 . . . . A 35 PHE HE2 . 31208 1 204 . 1 . 1 36 36 VAL H H 1 7.628 0.001 . 1 . . . . A 36 VAL H . 31208 1 205 . 1 . 1 36 36 VAL HA H 1 4.490 0.001 . 1 . . . . A 36 VAL HA . 31208 1 206 . 1 . 1 36 36 VAL HB H 1 1.728 0.002 . 1 . . . . A 36 VAL HB . 31208 1 207 . 1 . 1 36 36 VAL HG11 H 1 0.831 0.000 . 2 . . . . A 36 VAL HG11 . 31208 1 208 . 1 . 1 36 36 VAL HG12 H 1 0.831 0.000 . 2 . . . . A 36 VAL HG12 . 31208 1 209 . 1 . 1 36 36 VAL HG13 H 1 0.831 0.000 . 2 . . . . A 36 VAL HG13 . 31208 1 210 . 1 . 1 36 36 VAL HG21 H 1 0.939 0.002 . 2 . . . . A 36 VAL HG21 . 31208 1 211 . 1 . 1 36 36 VAL HG22 H 1 0.939 0.002 . 2 . . . . A 36 VAL HG22 . 31208 1 212 . 1 . 1 36 36 VAL HG23 H 1 0.939 0.002 . 2 . . . . A 36 VAL HG23 . 31208 1 213 . 1 . 1 37 37 CYS H H 1 8.770 0.001 . 1 . . . . A 37 CYS H . 31208 1 214 . 1 . 1 37 37 CYS HA H 1 5.073 0.002 . 1 . . . . A 37 CYS HA . 31208 1 215 . 1 . 1 37 37 CYS HB2 H 1 3.237 0.001 . 2 . . . . A 37 CYS HB2 . 31208 1 216 . 1 . 1 37 37 CYS HB3 H 1 2.597 0.002 . 2 . . . . A 37 CYS HB3 . 31208 1 217 . 1 . 1 38 38 LYS H H 1 9.079 0.001 . 1 . . . . A 38 LYS H . 31208 1 218 . 1 . 1 38 38 LYS HA H 1 4.391 0.002 . 1 . . . . A 38 LYS HA . 31208 1 219 . 1 . 1 38 38 LYS HB2 H 1 1.575 0.001 . 2 . . . . A 38 LYS HB2 . 31208 1 220 . 1 . 1 38 38 LYS HB3 H 1 1.575 0.001 . 2 . . . . A 38 LYS HB3 . 31208 1 221 . 1 . 1 38 38 LYS HG2 H 1 1.249 0.000 . 2 . . . . A 38 LYS HG2 . 31208 1 222 . 1 . 1 38 38 LYS HG3 H 1 1.176 0.000 . 2 . . . . A 38 LYS HG3 . 31208 1 223 . 1 . 1 38 38 LYS HD2 H 1 1.629 0.000 . 2 . . . . A 38 LYS HD2 . 31208 1 224 . 1 . 1 38 38 LYS HD3 H 1 1.629 0.000 . 2 . . . . A 38 LYS HD3 . 31208 1 225 . 1 . 1 38 38 LYS HE2 H 1 3.006 0.003 . 2 . . . . A 38 LYS HE2 . 31208 1 226 . 1 . 1 38 38 LYS HE3 H 1 3.006 0.003 . 2 . . . . A 38 LYS HE3 . 31208 1 227 . 1 . 1 39 39 CYS H H 1 8.202 0.001 . 1 . . . . A 39 CYS H . 31208 1 228 . 1 . 1 39 39 CYS HA H 1 5.226 0.001 . 1 . . . . A 39 CYS HA . 31208 1 229 . 1 . 1 39 39 CYS HB2 H 1 1.965 0.002 . 2 . . . . A 39 CYS HB2 . 31208 1 230 . 1 . 1 39 39 CYS HB3 H 1 1.385 0.000 . 2 . . . . A 39 CYS HB3 . 31208 1 231 . 1 . 1 40 40 TYR H H 1 8.049 0.001 . 1 . . . . A 40 TYR H . 31208 1 232 . 1 . 1 40 40 TYR HA H 1 4.967 0.000 . 1 . . . . A 40 TYR HA . 31208 1 233 . 1 . 1 40 40 TYR HB2 H 1 3.175 0.000 . 2 . . . . A 40 TYR HB2 . 31208 1 234 . 1 . 1 40 40 TYR HB3 H 1 2.877 0.000 . 2 . . . . A 40 TYR HB3 . 31208 1 235 . 1 . 1 40 40 TYR HD1 H 1 6.972 0.001 . 3 . . . . A 40 TYR HD1 . 31208 1 236 . 1 . 1 40 40 TYR HD2 H 1 6.972 0.001 . 3 . . . . A 40 TYR HD2 . 31208 1 237 . 1 . 1 40 40 TYR HE1 H 1 6.594 0.000 . 3 . . . . A 40 TYR HE1 . 31208 1 238 . 1 . 1 40 40 TYR HE2 H 1 6.594 0.000 . 3 . . . . A 40 TYR HE2 . 31208 1 239 . 1 . 1 41 41 NH2 HN1 H 1 7.691 0.000 . 2 . . . . A 41 NH2 HN1 . 31208 1 240 . 1 . 1 41 41 NH2 HN2 H 1 8.176 0.000 . 2 . . . . A 41 NH2 HN2 . 31208 1 stop_ save_