data_36684 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36684 _Entry.Title ; D-Amino Acid Substituted Antimicrobial Peptides Derived from Tilapia piscidin 4 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-07-08 _Entry.Accession_date 2024-07-11 _Entry.Last_release_date 2024-07-11 _Entry.Original_release_date 2024-07-11 _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. Huang Y. P. . . 36684 2 C. Chang C. F. . . 36684 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 36684 'STRUCTURE FROM CYANA 3.98.15' . 36684 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36684 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 202 36684 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 . . 2026-02-06 . original BMRB . 36684 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 36683 'Tilapia Piscidin-TP2-5' 36684 PDB 9IO3 'BMRB Entry Tracking System' 36684 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36684 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; D-Amino Acid Substituted Antimicrobial Peptides Derived from Tilapia piscidin 4 ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _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 . _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 Y. Huang Y. P. . . 36684 1 2 C. Chang C. F. . . 36684 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36684 _Assembly.ID 1 _Assembly.Name 'Tilapia piscidin 4 alpha' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass 3089.948 _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 . . . . . . 36684 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 covalent sing . 1 entity_1 1 LEU 2 2 C . 1 entity_1 1 DLY 3 3 N . . A 2 LEU C . . A 3 DLY N 36684 1 2 covalent sing . 1 entity_1 1 DLY 3 3 C . 1 entity_1 1 LYS 4 4 N . . A 3 DLY C . . A 4 LYS N 36684 1 3 covalent sing . 1 entity_1 1 LEU 5 5 C . 1 entity_1 1 DLE 6 6 N . . A 5 LEU C . . A 6 DLE N 36684 1 4 covalent sing . 1 entity_1 1 DLE 6 6 C . 1 entity_1 1 LYS 7 7 N . . A 6 DLE C . . A 7 LYS N 36684 1 5 covalent sing . 1 entity_1 1 ALA 8 8 C . 1 entity_1 1 DLE 9 9 N . . A 8 ALA C . . A 9 DLE N 36684 1 6 covalent sing . 1 entity_1 1 DLE 9 9 C . 1 entity_1 1 PHE 10 10 N . . A 9 DLE C . . A 10 PHE N 36684 1 7 covalent sing . 1 entity_1 1 SER 11 11 C . 1 entity_1 1 DAL 12 12 N . . A 11 SER C . . A 12 DAL N 36684 1 8 covalent sing . 1 entity_1 1 DAL 12 12 C . 1 entity_1 1 PRO 13 13 N . . A 12 DAL C . . A 13 PRO N 36684 1 9 covalent sing . 1 entity_1 1 LYS 14 14 C . 1 entity_1 1 DAL 15 15 N . . A 14 LYS C . . A 15 DAL N 36684 1 10 covalent sing . 1 entity_1 1 DAL 15 15 C . 1 entity_1 1 LEU 16 16 N . . A 15 DAL C . . A 16 LEU N 36684 1 11 covalent sing . 1 entity_1 1 LYS 17 17 C . 1 entity_1 1 DAR 18 18 N . . A 17 LYS C . . A 18 DAR N 36684 1 12 covalent sing . 1 entity_1 1 DAR 18 18 C . 1 entity_1 1 LEU 19 19 N . . A 18 DAR C . . A 19 LEU N 36684 1 13 covalent sing . 1 entity_1 1 LEU 20 20 C . 1 entity_1 1 DAR 21 21 N . . A 20 LEU C . . A 21 DAR N 36684 1 14 covalent sing . 1 entity_1 1 DAR 21 21 C . 1 entity_1 1 ARG 22 22 N . . A 21 DAR C . . A 22 ARG N 36684 1 15 covalent sing . 1 entity_1 1 ARG 23 23 C . 1 entity_1 1 DAR 24 24 N . . A 23 ARG C . . A 24 DAR N 36684 1 16 covalent sing . 1 entity_1 1 DAR 24 24 C . 1 entity_1 1 ARG 25 25 N . . A 24 DAR C . . A 25 ARG N 36684 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 . LEU 2 2 OXT A 2 LEU OXT 36684 1 2 . 1 . DLY 3 3 H2 A 3 DLY H2 36684 1 3 . 1 . DLY 3 3 OXT A 3 DLY OXT 36684 1 4 . 1 . LYS 4 4 H2 A 4 LYS H2 36684 1 5 . 1 . LEU 5 5 OXT A 5 LEU OXT 36684 1 6 . 1 . DLE 6 6 H2 A 6 DLE H2 36684 1 7 . 1 . DLE 6 6 OXT A 6 DLE OXT 36684 1 8 . 1 . LYS 7 7 H2 A 7 LYS H2 36684 1 9 . 1 . ALA 8 8 OXT A 8 ALA OXT 36684 1 10 . 1 . DLE 9 9 H2 A 9 DLE H2 36684 1 11 . 1 . DLE 9 9 OXT A 9 DLE OXT 36684 1 12 . 1 . PHE 10 10 H2 A 10 PHE H2 36684 1 13 . 1 . SER 11 11 OXT A 11 SER OXT 36684 1 14 . 1 . DAL 12 12 H2 A 12 DAL H2 36684 1 15 . 1 . DAL 12 12 OXT A 12 DAL OXT 36684 1 16 . 1 . PRO 13 13 H A 13 PRO H 36684 1 17 . 1 . LYS 14 14 OXT A 14 LYS OXT 36684 1 18 . 1 . DAL 15 15 H2 A 15 DAL H2 36684 1 19 . 1 . DAL 15 15 OXT A 15 DAL OXT 36684 1 20 . 1 . LEU 16 16 H2 A 16 LEU H2 36684 1 21 . 1 . LYS 17 17 OXT A 17 LYS OXT 36684 1 22 . 1 . DAR 18 18 H2 A 18 DAR H2 36684 1 23 . 1 . DAR 18 18 OXT A 18 DAR OXT 36684 1 24 . 1 . LEU 19 19 H2 A 19 LEU H2 36684 1 25 . 1 . LEU 20 20 OXT A 20 LEU OXT 36684 1 26 . 1 . DAR 21 21 H2 A 21 DAR H2 36684 1 27 . 1 . DAR 21 21 OXT A 21 DAR OXT 36684 1 28 . 1 . ARG 22 22 H2 A 22 ARG H2 36684 1 29 . 1 . ARG 23 23 OXT A 23 ARG OXT 36684 1 30 . 1 . DAR 24 24 H2 A 24 DAR H2 36684 1 31 . 1 . DAR 24 24 OXT A 24 DAR OXT 36684 1 32 . 1 . ARG 25 25 H2 A 25 ARG H2 36684 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 PHE 1 . A 1 PHE . start . . 36684 1 . 1 1 10 PHE 10 . A 10 PHE . middle . . 36684 1 . 1 1 11 SER 11 . A 11 SER . middle . . 36684 1 . 1 1 12 DAL 12 . A 12 DAL . middle . . 36684 1 . 1 1 13 PRO 13 . A 13 PRO . middle no . 36684 1 . 1 1 14 LYS 14 . A 14 LYS . middle . . 36684 1 . 1 1 15 DAL 15 . A 15 DAL . middle . . 36684 1 . 1 1 16 LEU 16 . A 16 LEU . middle . . 36684 1 . 1 1 17 LYS 17 . A 17 LYS . middle . . 36684 1 . 1 1 18 DAR 18 . A 18 DAR . middle . . 36684 1 . 1 1 19 LEU 19 . A 19 LEU . middle . . 36684 1 . 1 1 2 LEU 2 . A 2 LEU . middle . . 36684 1 . 1 1 20 LEU 20 . A 20 LEU . middle . . 36684 1 . 1 1 21 DAR 21 . A 21 DAR . middle . . 36684 1 . 1 1 22 ARG 22 . A 22 ARG . middle . . 36684 1 . 1 1 23 ARG 23 . A 23 ARG . middle . . 36684 1 . 1 1 24 DAR 24 . A 24 DAR . middle . . 36684 1 . 1 1 25 ARG 25 . A 25 ARG . end . . 36684 1 . 1 1 3 DLY 3 . A 3 DLY . middle . . 36684 1 . 1 1 4 LYS 4 . A 4 LYS . middle . . 36684 1 . 1 1 5 LEU 5 . A 5 LEU . middle . . 36684 1 . 1 1 6 DLE 6 . A 6 DLE . middle . . 36684 1 . 1 1 7 LYS 7 . A 7 LYS . middle . . 36684 1 . 1 1 8 ALA 8 . A 8 ALA . middle . . 36684 1 . 1 1 9 DLE 9 . A 9 DLE . middle . . 36684 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36684 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Tilapia piscidin 4 alpha' _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 ; FLXKLXKAXFSXPKXLKXLL XRRXR ; _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 25 _Entity.Number_of_nonpolymer_components . _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 3089.948 _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 PHE . 36684 1 2 2 LEU . 36684 1 3 3 DLY $chem_comp_DLY 36684 1 4 4 LYS . 36684 1 5 5 LEU . 36684 1 6 6 DLE $chem_comp_DLE 36684 1 7 7 LYS . 36684 1 8 8 ALA . 36684 1 9 9 DLE $chem_comp_DLE 36684 1 10 10 PHE . 36684 1 11 11 SER . 36684 1 12 12 DAL $chem_comp_DAL 36684 1 13 13 PRO . 36684 1 14 14 LYS . 36684 1 15 15 DAL $chem_comp_DAL 36684 1 16 16 LEU . 36684 1 17 17 LYS . 36684 1 18 18 DAR $chem_comp_DAR 36684 1 19 19 LEU . 36684 1 20 20 LEU . 36684 1 21 21 DAR $chem_comp_DAR 36684 1 22 22 ARG . 36684 1 23 23 ARG . 36684 1 24 24 DAR $chem_comp_DAR 36684 1 25 25 ARG . 36684 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 . PHE 1 1 36684 1 . LEU 2 2 36684 1 . DLY 3 3 36684 1 . LYS 4 4 36684 1 . LEU 5 5 36684 1 . DLE 6 6 36684 1 . LYS 7 7 36684 1 . ALA 8 8 36684 1 . DLE 9 9 36684 1 . PHE 10 10 36684 1 . SER 11 11 36684 1 . DAL 12 12 36684 1 . PRO 13 13 36684 1 . LYS 14 14 36684 1 . DAL 15 15 36684 1 . LEU 16 16 36684 1 . LYS 17 17 36684 1 . DAR 18 18 36684 1 . LEU 19 19 36684 1 . LEU 20 20 36684 1 . DAR 21 21 36684 1 . ARG 22 22 36684 1 . ARG 23 23 36684 1 . DAR 24 24 36684 1 . ARG 25 25 36684 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 36684 _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 . 8128 organism . 'Oreochromis niloticus' 'Nile tilapia' . . Eukaryota Metazoa Oreochromis niloticus . . . . . . . . . . . . . 36684 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 36684 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' unidentified . . . . . . . . . . . . . . . 36684 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DLY _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DLY _Chem_comp.Entry_ID 36684 _Chem_comp.ID DLY _Chem_comp.Provenance PDB _Chem_comp.Name D-LYSINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DLY _Chem_comp.PDB_code DLY _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 DLY _Chem_comp.Number_atoms_all 24 _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/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/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 H14 N2 O2' _Chem_comp.Formula_weight 146.188 _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 1C4B _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(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 36684 DLY C(CCN)C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 36684 DLY InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m1/s1 InChI InChI 1.03 36684 DLY KDXKERNSBIXSRK-RXMQYKEDSA-N InChIKey InChI 1.03 36684 DLY NCCCC[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 36684 DLY NCCCC[CH](N)C(O)=O SMILES CACTVS 3.341 36684 DLY O=C(O)C(N)CCCCN SMILES ACDLabs 10.04 36684 DLY 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)-2,6-diaminohexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 36684 DLY D-lysine 'SYSTEMATIC NAME' ACDLabs 10.04 36684 DLY 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 . . . . 1.958 . -1.185 . 0.419 . 1.770 0.232 -1.331 1 . 36684 DLY CA CA CA CA . C . . R 0 . . . 1 N N . . . . 2.544 . 0.113 . 0.712 . 0.326 0.498 -1.348 2 . 36684 DLY C C C C . C . . N 0 . . . 1 N N . . . . 1.902 . 1.172 . -0.185 . -0.271 -0.054 -2.616 3 . 36684 DLY O O O O . O . . N 0 . . . 1 N N . . . . 0.678 . 1.242 . -0.292 . 0.220 -1.024 -3.143 4 . 36684 DLY CB CB CB CB . C . . N 0 . . . 1 N N . . . . 2.435 . 0.424 . 2.206 . -0.329 -0.173 -0.140 5 . 36684 DLY CG CG CG CG . C . . N 0 . . . 1 N N . . . . 2.618 . -0.842 . 3.046 . 0.277 0.387 1.147 6 . 36684 DLY CD CD CD CD . C . . N 0 . . . 1 N N . . . . 1.297 . -1.601 . 3.190 . -0.378 -0.283 2.355 7 . 36684 DLY CE CE CE CE . C . . N 0 . . . 1 N N . . . . 1.544 . -3.098 . 3.389 . 0.228 0.277 3.642 8 . 36684 DLY NZ NZ NZ NZ . N . . N 0 . . . 1 N N . . . . 1.361 . -3.467 . 4.810 . -0.401 -0.367 4.802 9 . 36684 DLY OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 2.756 . 1.971 . -0.809 . -1.350 0.530 -3.160 10 . 36684 DLY H H H H . H . . N 0 . . . 1 N N . . . . 0.978 . -1.170 . 0.222 . 2.143 0.602 -2.193 11 . 36684 DLY H2 H2 H2 HN2 . H . . N 0 . . . 1 N Y . . . . 2.024 . -1.424 . -0.570 . 1.882 -0.769 -1.373 12 . 36684 DLY HA HA HA HA . H . . N 0 . . . 1 N N . . . . 3.606 . 0.053 . 0.471 . 0.153 1.573 -1.304 13 . 36684 DLY HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 1.462 . 0.868 . 2.419 . -0.157 -1.248 -0.184 14 . 36684 DLY HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 3.189 . 1.161 . 2.484 . -1.401 0.023 -0.152 15 . 36684 DLY HG2 HG2 HG2 1HG . H . . N 0 . . . 1 N N . . . . 2.999 . -0.577 . 4.031 . 0.104 1.463 1.191 16 . 36684 DLY HG3 HG3 HG3 2HG . H . . N 0 . . . 1 N N . . . . 3.363 . -1.486 . 2.579 . 1.349 0.191 1.159 17 . 36684 DLY HD2 HD2 HD2 1HD . H . . N 0 . . . 1 N N . . . . 0.685 . -1.444 . 2.301 . -0.206 -1.359 2.311 18 . 36684 DLY HD3 HD3 HD3 2HD . H . . N 0 . . . 1 N N . . . . 0.737 . -1.204 . 4.036 . -1.450 -0.087 2.343 19 . 36684 DLY HE2 HE2 HE2 1HE . H . . N 0 . . . 1 N N . . . . 2.554 . -3.352 . 3.067 . 0.055 1.352 3.686 20 . 36684 DLY HE3 HE3 HE3 2HE . H . . N 0 . . . 1 N N . . . . 0.857 . -3.671 . 2.766 . 1.300 0.080 3.655 21 . 36684 DLY HZ1 HZ1 HZ1 1HZ . H . . N 0 . . . 1 N N . . . . 0.413 . -3.297 . 5.129 . 0.027 0.031 5.624 22 . 36684 DLY HZ2 HZ2 HZ2 2HZ . H . . N 0 . . . 1 N N . . . . 1.976 . -2.941 . 5.422 . -1.367 -0.074 4.808 23 . 36684 DLY HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 2.357 . 2.628 . -1.366 . -1.734 0.175 -3.974 24 . 36684 DLY stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA N N 1 . 36684 DLY 2 . SING N H N N 2 . 36684 DLY 3 . SING N H2 N N 3 . 36684 DLY 4 . SING CA C N N 4 . 36684 DLY 5 . SING CA CB N N 5 . 36684 DLY 6 . SING CA HA N N 6 . 36684 DLY 7 . DOUB C O N N 7 . 36684 DLY 8 . SING C OXT N N 8 . 36684 DLY 9 . SING CB CG N N 9 . 36684 DLY 10 . SING CB HB2 N N 10 . 36684 DLY 11 . SING CB HB3 N N 11 . 36684 DLY 12 . SING CG CD N N 12 . 36684 DLY 13 . SING CG HG2 N N 13 . 36684 DLY 14 . SING CG HG3 N N 14 . 36684 DLY 15 . SING CD CE N N 15 . 36684 DLY 16 . SING CD HD2 N N 16 . 36684 DLY 17 . SING CD HD3 N N 17 . 36684 DLY 18 . SING CE NZ N N 18 . 36684 DLY 19 . SING CE HE2 N N 19 . 36684 DLY 20 . SING CE HE3 N N 20 . 36684 DLY 21 . SING NZ HZ1 N N 21 . 36684 DLY 22 . SING NZ HZ2 N N 22 . 36684 DLY 23 . SING OXT HXT N N 23 . 36684 DLY stop_ save_ save_chem_comp_DLE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DLE _Chem_comp.Entry_ID 36684 _Chem_comp.ID DLE _Chem_comp.Provenance PDB _Chem_comp.Name D-LEUCINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DLE _Chem_comp.PDB_code DLE _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 L _Chem_comp.Three_letter_code DLE _Chem_comp.Number_atoms_all 22 _Chem_comp.Number_atoms_nh 9 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/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 H13 N O2' _Chem_comp.Formula_weight 131.173 _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 1GMK _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(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 36684 DLE CC(C)C[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 36684 DLE CC(C)C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 36684 DLE CC(C)C[CH](N)C(O)=O SMILES CACTVS 3.341 36684 DLE InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1 InChI InChI 1.03 36684 DLE O=C(O)C(N)CC(C)C SMILES ACDLabs 10.04 36684 DLE ROHFNLRQFUQHCH-RXMQYKEDSA-N InChIKey InChI 1.03 36684 DLE 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)-2-amino-4-methyl-pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 36684 DLE D-leucine 'SYSTEMATIC NAME' ACDLabs 10.04 36684 DLE 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 . . . . 13.228 . -0.750 . 7.284 . 1.579 0.865 -0.459 1 . 36684 DLE CA CA CA CA . C . . R 0 . . . 1 N N . . . . 12.726 . -1.779 . 8.236 . 0.165 0.466 -0.464 2 . 36684 DLE CB CB CB CB . C . . N 0 . . . 1 N N . . . . 11.198 . -1.770 . 8.316 . -0.068 -0.596 0.610 3 . 36684 DLE CG CG CG CG . C . . N 0 . . . 1 N N . . . . 10.552 . -0.587 . 9.017 . 0.176 0.012 1.992 4 . 36684 DLE CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 N N . . . . 9.440 . 0.069 . 8.179 . -0.879 1.083 2.272 5 . 36684 DLE CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 N N . . . . 9.991 . -1.069 . 10.349 . 0.086 -1.083 3.055 6 . 36684 DLE C C C C . C . . N 0 . . . 1 N N . . . . 13.370 . -1.627 . 9.629 . -0.192 -0.096 -1.815 7 . 36684 DLE O O O O . O . . N 0 . . . 1 N N . . . . 13.261 . -0.584 . 10.279 . 0.647 -0.660 -2.477 8 . 36684 DLE OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 14.037 . -2.675 . 10.093 . -1.444 0.027 -2.284 9 . 36684 DLE H H H H . H . . N 0 . . . 1 N N . . . . 14.246 . -0.756 . 7.230 . 1.708 1.485 -1.245 10 . 36684 DLE H2 H2 H2 HN2 . H . . N 0 . . . 1 N Y . . . . 12.871 . 0.177 . 7.514 . 2.115 0.033 -0.655 11 . 36684 DLE HA HA HA HA . H . . N 0 . . . 1 N N . . . . 13.031 . -2.775 . 7.839 . -0.457 1.336 -0.256 12 . 36684 DLE HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 10.771 . -1.873 . 7.291 . 0.617 -1.429 0.452 13 . 36684 DLE HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 10.844 . -2.718 . 8.783 . -1.095 -0.955 0.548 14 . 36684 DLE HG HG HG HG . H . . N 0 . . . 1 N N . . . . 11.330 . 0.195 . 9.171 . 1.168 0.463 2.019 15 . 36684 DLE HD11 HD11 HD11 1HD1 . H . . N 0 . . . 0 N N . . . . 8.965 . 0.937 . 8.693 . -0.704 1.517 3.256 16 . 36684 DLE HD12 HD12 HD12 2HD1 . H . . N 0 . . . 0 N N . . . . 9.818 . 0.360 . 7.171 . -0.814 1.864 1.514 17 . 36684 DLE HD13 HD13 HD13 3HD1 . H . . N 0 . . . 0 N N . . . . 8.673 . -0.681 . 7.874 . -1.871 0.631 2.244 18 . 36684 DLE HD21 HD21 HD21 1HD2 . H . . N 0 . . . 0 N N . . . . 9.516 . -0.200 . 10.863 . -0.930 -1.475 3.088 19 . 36684 DLE HD22 HD22 HD22 2HD2 . H . . N 0 . . . 0 N N . . . . 9.295 . -1.932 . 10.234 . 0.777 -1.889 2.807 20 . 36684 DLE HD23 HD23 HD23 3HD2 . H . . N 0 . . . 0 N N . . . . 10.758 . -1.575 . 10.980 . 0.347 -0.668 4.028 21 . 36684 DLE HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 14.433 . -2.581 . 10.951 . -1.674 -0.334 -3.150 22 . 36684 DLE stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA N N 1 . 36684 DLE 2 . SING N H N N 2 . 36684 DLE 3 . SING N H2 N N 3 . 36684 DLE 4 . SING CA CB N N 4 . 36684 DLE 5 . SING CA C N N 5 . 36684 DLE 6 . SING CA HA N N 6 . 36684 DLE 7 . SING CB CG N N 7 . 36684 DLE 8 . SING CB HB2 N N 8 . 36684 DLE 9 . SING CB HB3 N N 9 . 36684 DLE 10 . SING CG CD1 N N 10 . 36684 DLE 11 . SING CG CD2 N N 11 . 36684 DLE 12 . SING CG HG N N 12 . 36684 DLE 13 . SING CD1 HD11 N N 13 . 36684 DLE 14 . SING CD1 HD12 N N 14 . 36684 DLE 15 . SING CD1 HD13 N N 15 . 36684 DLE 16 . SING CD2 HD21 N N 16 . 36684 DLE 17 . SING CD2 HD22 N N 17 . 36684 DLE 18 . SING CD2 HD23 N N 18 . 36684 DLE 19 . DOUB C O N N 19 . 36684 DLE 20 . SING C OXT N N 20 . 36684 DLE 21 . SING OXT HXT N N 21 . 36684 DLE stop_ save_ save_chem_comp_DAL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAL _Chem_comp.Entry_ID 36684 _Chem_comp.ID DAL _Chem_comp.Provenance PDB _Chem_comp.Name D-ALANINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DAL _Chem_comp.PDB_code DAL _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 A _Chem_comp.Three_letter_code DAL _Chem_comp.Number_atoms_all 13 _Chem_comp.Number_atoms_nh 6 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/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 'C3 H7 N O2' _Chem_comp.Formula_weight 89.093 _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 . _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(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 36684 DAL C[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 36684 DAL C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 36684 DAL C[CH](N)C(O)=O SMILES CACTVS 3.341 36684 DAL InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 InChI InChI 1.03 36684 DAL O=C(O)C(N)C SMILES ACDLabs 10.04 36684 DAL QNAYBMKLOCPYGJ-UWTATZPHSA-N InChIKey InChI 1.03 36684 DAL 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)-2-aminopropanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 36684 DAL D-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 36684 DAL 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 . . . . 17.005 . 31.325 . 27.552 . -1.564 -0.992 0.101 1 . 36684 DAL CA CA CA CA . C . . R 0 . . . 1 N N . . . . 17.495 . 30.650 . 26.346 . -0.724 0.176 0.402 2 . 36684 DAL CB CB CB CB . C . . N 0 . . . 1 N N . . . . 16.859 . 31.287 . 25.124 . -1.205 1.374 -0.420 3 . 36684 DAL C C C C . C . . N 0 . . . 1 N N . . . . 17.165 . 29.151 . 26.377 . 0.709 -0.132 0.051 4 . 36684 DAL O O O O . O . . N 0 . . . 1 N N . . . . 16.244 . 28.758 . 27.139 . 1.001 -1.213 -0.403 5 . 36684 DAL OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 17.840 . 28.394 . 25.631 . 1.660 0.795 0.243 6 . 36684 DAL H H H H . H . . N 0 . . . 1 N N . . . . 16.893 . 30.656 . 28.287 . -1.281 -1.723 0.736 7 . 36684 DAL H2 H2 H2 HN2 . H . . N 0 . . . 1 N Y . . . . 17.663 . 32.023 . 27.834 . -2.509 -0.741 0.351 8 . 36684 DAL HA HA HA HA . H . . N 0 . . . 1 N N . . . . 18.589 . 30.759 . 26.304 . -0.796 0.411 1.464 9 . 36684 DAL HB1 HB1 HB1 1HB . H . . N 0 . . . 1 N N . . . . 16.705 . 32.361 . 25.308 . -1.133 1.139 -1.481 10 . 36684 DAL HB2 HB2 HB2 2HB . H . . N 0 . . . 1 N N . . . . 17.521 . 31.155 . 24.255 . -2.241 1.597 -0.166 11 . 36684 DAL HB3 HB3 HB3 3HB . H . . N 0 . . . 1 N N . . . . 15.890 . 30.807 . 24.923 . -0.582 2.240 -0.197 12 . 36684 DAL HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 17.544 . 27.498 . 25.738 . 2.580 0.598 0.018 13 . 36684 DAL stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA N N 1 . 36684 DAL 2 . SING N H N N 2 . 36684 DAL 3 . SING N H2 N N 3 . 36684 DAL 4 . SING CA CB N N 4 . 36684 DAL 5 . SING CA C N N 5 . 36684 DAL 6 . SING CA HA N N 6 . 36684 DAL 7 . SING CB HB1 N N 7 . 36684 DAL 8 . SING CB HB2 N N 8 . 36684 DAL 9 . SING CB HB3 N N 9 . 36684 DAL 10 . DOUB C O N N 10 . 36684 DAL 11 . SING C OXT N N 11 . 36684 DAL 12 . SING OXT HXT N N 12 . 36684 DAL stop_ save_ save_chem_comp_DAR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAR _Chem_comp.Entry_ID 36684 _Chem_comp.ID DAR _Chem_comp.Provenance PDB _Chem_comp.Name D-ARGININE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DAR _Chem_comp.PDB_code DAR _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 R _Chem_comp.Three_letter_code DAR _Chem_comp.Number_atoms_all 27 _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/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/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 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H15 N4 O2' _Chem_comp.Formula_weight 175.209 _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 yes _Chem_comp.Model_coordinates_db_code 1CZQ _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(CC(C(=O)O)N)CNC(=[NH2+])N SMILES 'OpenEye OEToolkits' 1.5.0 36684 DAR C(C[C@H](C(=O)O)N)CNC(=[NH2+])N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 36684 DAR InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m1/s1 InChI InChI 1.03 36684 DAR N[C@H](CCCNC(N)=[NH2+])C(O)=O SMILES_CANONICAL CACTVS 3.341 36684 DAR N[CH](CCCNC(N)=[NH2+])C(O)=O SMILES CACTVS 3.341 36684 DAR O=C(O)C(N)CCCN\C(=[NH2+])N SMILES ACDLabs 10.04 36684 DAR ODKSFYDXXFIFQN-SCSAIBSYSA-O InChIKey InChI 1.03 36684 DAR 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 [amino-[[(4R)-4-amino-5-hydroxy-5-oxo-pentyl]amino]methylidene]azanium 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 36684 DAR amino{[(4R)-4-amino-4-carboxybutyl]amino}methaniminium 'SYSTEMATIC NAME' ACDLabs 10.04 36684 DAR 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 . . . . 17.418 . -6.202 . 32.216 . -2.318 1.786 -0.308 1 . 36684 DAR CA CA CA CA . C . . R 0 . . . 1 N N . . . . 18.673 . -6.893 . 32.489 . -2.260 0.486 0.373 2 . 36684 DAR CB CB CB CB . C . . N 0 . . . 1 N N . . . . 18.480 . -8.408 . 32.369 . -1.023 -0.282 -0.099 3 . 36684 DAR CG CG CG CG . C . . N 0 . . . 1 N N . . . . 18.169 . -8.847 . 30.969 . 0.238 0.463 0.342 4 . 36684 DAR CD CD CD CD . C . . N 0 . . . 1 N N . . . . 19.397 . -8.762 . 30.070 . 1.475 -0.305 -0.130 5 . 36684 DAR NE NE NE NE . N . . N 0 . . . 1 N N . . . . 19.715 . -7.408 . 29.607 . 2.683 0.409 0.292 6 . 36684 DAR CZ CZ CZ CZ . C . . N 0 . . . 1 N N . . . . 20.121 . -7.134 . 28.370 . 3.917 -0.093 -0.019 7 . 36684 DAR NH1 NH1 NH1 NH1 . N . . N 0 . . . 1 N N . . . . 20.248 . -8.118 . 27.481 . 4.020 -1.229 -0.705 8 . 36684 DAR NH2 NH2 NH2 NH2 . N . . N 1 . . . 1 N N . . . . 20.409 . -5.891 . 28.015 . 5.015 0.556 0.365 9 . 36684 DAR C C C C . C . . N 0 . . . 1 N N . . . . 19.313 . -6.582 . 33.833 . -3.499 -0.308 0.047 10 . 36684 DAR O O O O . O . . N 0 . . . 1 N N . . . . 19.994 . -7.423 . 34.421 . -3.870 -1.327 0.838 11 . 36684 DAR OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 19.100 . -5.379 . 34.342 . -4.157 -0.028 -0.926 12 . 36684 DAR H H H H . H . . N 0 . . . 1 N N . . . . 17.546 . -5.193 . 32.295 . -2.371 1.593 -1.297 13 . 36684 DAR H2 H2 H2 HN2 . H . . N 0 . . . 1 N Y . . . . 16.660 . -6.537 . 32.811 . -3.196 2.210 -0.048 14 . 36684 DAR HA HA HA HA . H . . N 0 . . . 1 N N . . . . 19.378 . -6.505 . 31.717 . -2.201 0.642 1.450 15 . 36684 DAR HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 19.363 . -8.955 . 32.771 . -1.027 -1.281 0.338 16 . 36684 DAR HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 17.702 . -8.768 . 33.082 . -1.037 -0.361 -1.186 17 . 36684 DAR HG2 HG2 HG2 1HG . H . . N 0 . . . 1 N N . . . . 17.721 . -9.868 . 30.951 . 0.242 1.462 -0.095 18 . 36684 DAR HG3 HG3 HG3 2HG . H . . N 0 . . . 1 N N . . . . 17.311 . -8.275 . 30.543 . 0.253 0.542 1.429 19 . 36684 DAR HD2 HD2 HD2 1HD . H . . N 0 . . . 1 N N . . . . 20.280 . -9.218 . 30.574 . 1.471 -1.303 0.307 20 . 36684 DAR HD3 HD3 HD3 2HD . H . . N 0 . . . 1 N N . . . . 19.293 . -9.455 . 29.202 . 1.461 -0.383 -1.217 21 . 36684 DAR HE HE HE HNE . H . . N 0 . . . 1 N N . . . . 20.411 . -7.025 . 30.246 . 2.608 1.236 0.793 22 . 36684 DAR HH11 HH11 HH11 1HH1 . H . . N 0 . . . 0 N N . . . . 20.559 . -7.907 . 26.532 . 3.221 -1.701 -0.985 23 . 36684 DAR HH12 HH12 HH12 2HH1 . H . . N 0 . . . 0 N N . . . . 19.362 . -8.621 . 27.426 . 4.896 -1.584 -0.926 24 . 36684 DAR HH21 HH21 HH21 1HH2 . H . . N 0 . . . 0 N N . . . . 20.311 . -5.137 . 28.695 . 5.890 0.200 0.145 25 . 36684 DAR HH22 HH22 HH22 2HH2 . H . . N 0 . . . 0 N N . . . . 20.720 . -5.680 . 27.066 . 4.940 1.384 0.865 26 . 36684 DAR HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 19.499 . -5.184 . 35.181 . . . . 27 . 36684 DAR stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA N N 1 . 36684 DAR 2 . SING N H N N 2 . 36684 DAR 3 . SING N H2 N N 3 . 36684 DAR 4 . SING CA CB N N 4 . 36684 DAR 5 . SING CA C N N 5 . 36684 DAR 6 . SING CA HA N N 6 . 36684 DAR 7 . SING CB CG N N 7 . 36684 DAR 8 . SING CB HB2 N N 8 . 36684 DAR 9 . SING CB HB3 N N 9 . 36684 DAR 10 . SING CG CD N N 10 . 36684 DAR 11 . SING CG HG2 N N 11 . 36684 DAR 12 . SING CG HG3 N N 12 . 36684 DAR 13 . SING CD NE N N 13 . 36684 DAR 14 . SING CD HD2 N N 14 . 36684 DAR 15 . SING CD HD3 N N 15 . 36684 DAR 16 . SING NE CZ N N 16 . 36684 DAR 17 . SING NE HE N N 17 . 36684 DAR 18 . SING CZ NH1 N N 18 . 36684 DAR 19 . DOUB CZ NH2 N N 19 . 36684 DAR 20 . SING NH1 HH11 N N 20 . 36684 DAR 21 . SING NH1 HH12 N N 21 . 36684 DAR 22 . SING NH2 HH21 N N 22 . 36684 DAR 23 . SING NH2 HH22 N N 23 . 36684 DAR 24 . DOUB C O N N 24 . 36684 DAR 25 . SING C OXT N N 25 . 36684 DAR 26 . SING OXT HXT N N 26 . 36684 DAR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36684 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '2 mM TP4a, 40 % v/v [U-2H] TFE, 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 TP4a 'natural abundance' 1 $assembly 1 $entity_1 . protein 2 . . mM . . . . 36684 1 2 PBS 'natural abundance' . . . . . buffer 50 . . '% v/v' . . . . 36684 1 3 D2O [U-2H] . . . . . solvent 10 . . '% v/v' . . . . 36684 1 4 TFE-d3 [U-2H] . . . . . solvent 40 . . '% v/v' . . . . 36684 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 36684 _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' 150 . mM 36684 1 pH 6.92 . pH 36684 1 pressure 1 . atm 36684 1 temperature 293 . K 36684 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36684 _Software.ID 1 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Woonghee Lee and Poky Team Members (CU Denver)' . . 36684 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 36684 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36684 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version 3.98.13 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 36684 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 36684 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36684 _Software.ID 3 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 36684 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 36684 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 36684 _Software.ID 4 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Woonghee Lee and Poky Team Members (CU Denver)' . . 36684 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 36684 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 36684 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 36684 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list_1 _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list_1 _NMR_spectrometer_list.Entry_ID 36684 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AVANCE . 800 . . . 36684 1 2 NMR_spectrometer_1 Bruker AVANCE . 800 . . . 36684 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 36684 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36684 1 2 '2D 1H-1H COSY' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36684 1 3 '2D 1H-1H NOESY' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36684 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 36684 _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 . . . . . 36684 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 36684 _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 0.04 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 36684 1 2 '2D 1H-1H COSY' 1 $sample_1 isotropic 36684 1 3 '2D 1H-1H NOESY' 1 $sample_1 isotropic 36684 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 PHE H H 1 8.162 0.004 . 1 . . . . A 1 PHE H1 . 36684 1 2 . 1 . 1 1 1 PHE HA H 1 4.627 0 . 1 . . . . A 1 PHE HA . 36684 1 3 . 1 . 1 1 1 PHE HB2 H 1 3.329 0 . 2 . . . . A 1 PHE HB2 . 36684 1 4 . 1 . 1 1 1 PHE HB3 H 1 3.014 0 . 2 . . . . A 1 PHE HB3 . 36684 1 5 . 1 . 1 2 2 LEU H H 1 8.16 0.002 . 1 . . . . A 2 LEU H . 36684 1 6 . 1 . 1 2 2 LEU HA H 1 4.238 0 . 1 . . . . A 2 LEU HA . 36684 1 7 . 1 . 1 2 2 LEU HB2 H 1 1.838 0 . 2 . . . . A 2 LEU HB2 . 36684 1 8 . 1 . 1 2 2 LEU HB3 H 1 1.838 0 . 2 . . . . A 2 LEU HB3 . 36684 1 9 . 1 . 1 2 2 LEU HG H 1 1.678 0 . 1 . . . . A 2 LEU HG . 36684 1 10 . 1 . 1 2 2 LEU HD11 H 1 0.912 0 . 2 . . . . A 2 LEU HD11 . 36684 1 11 . 1 . 1 2 2 LEU HD12 H 1 0.912 0 . 2 . . . . A 2 LEU HD12 . 36684 1 12 . 1 . 1 2 2 LEU HD13 H 1 0.912 0 . 2 . . . . A 2 LEU HD13 . 36684 1 13 . 1 . 1 2 2 LEU HD21 H 1 0.912 0 . 2 . . . . A 2 LEU HD21 . 36684 1 14 . 1 . 1 2 2 LEU HD22 H 1 0.912 0 . 2 . . . . A 2 LEU HD22 . 36684 1 15 . 1 . 1 2 2 LEU HD23 H 1 0.912 0 . 2 . . . . A 2 LEU HD23 . 36684 1 16 . 1 . 1 3 3 DLY H H 1 8.393 0 . 1 . . . . A 3 DLY H . 36684 1 17 . 1 . 1 3 3 DLY HA H 1 4.058 0 . 1 . . . . A 3 DLY HA . 36684 1 18 . 1 . 1 3 3 DLY HB2 H 1 1.974 0 . 2 . . . . A 3 DLY HB2 . 36684 1 19 . 1 . 1 3 3 DLY HB3 H 1 1.974 0 . 2 . . . . A 3 DLY HB3 . 36684 1 20 . 1 . 1 3 3 DLY HD2 H 1 1.687 0 . 2 . . . . A 3 DLY HD2 . 36684 1 21 . 1 . 1 3 3 DLY HD3 H 1 1.687 0 . 2 . . . . A 3 DLY HD3 . 36684 1 22 . 1 . 1 3 3 DLY HE2 H 1 3.23 0 . 2 . . . . A 3 DLY HE2 . 36684 1 23 . 1 . 1 3 3 DLY HE3 H 1 3.23 0 . 2 . . . . A 3 DLY HE3 . 36684 1 24 . 1 . 1 4 4 LYS H H 1 8.053 0.003 . 1 . . . . A 4 LYS H . 36684 1 25 . 1 . 1 4 4 LYS HA H 1 4.175 0 . 1 . . . . A 4 LYS HA . 36684 1 26 . 1 . 1 4 4 LYS HB2 H 1 1.929 0 . 2 . . . . A 4 LYS HB2 . 36684 1 27 . 1 . 1 4 4 LYS HB3 H 1 1.851 0 . 2 . . . . A 4 LYS HB3 . 36684 1 28 . 1 . 1 4 4 LYS HG2 H 1 1.75 0 . 2 . . . . A 4 LYS HG2 . 36684 1 29 . 1 . 1 4 4 LYS HG3 H 1 1.75 0 . 2 . . . . A 4 LYS HG3 . 36684 1 30 . 1 . 1 4 4 LYS HE2 H 1 3.007 0 . 2 . . . . A 4 LYS HE2 . 36684 1 31 . 1 . 1 4 4 LYS HE3 H 1 3.007 0 . 2 . . . . A 4 LYS HE3 . 36684 1 32 . 1 . 1 5 5 LEU H H 1 7.876 0.003 . 1 . . . . A 5 LEU H . 36684 1 33 . 1 . 1 5 5 LEU HA H 1 4.128 0 . 1 . . . . A 5 LEU HA . 36684 1 34 . 1 . 1 5 5 LEU HB2 H 1 1.735 0 . 2 . . . . A 5 LEU HB2 . 36684 1 35 . 1 . 1 5 5 LEU HB3 H 1 1.735 0 . 2 . . . . A 5 LEU HB3 . 36684 1 36 . 1 . 1 5 5 LEU HG H 1 1.668 0 . 1 . . . . A 5 LEU HG . 36684 1 37 . 1 . 1 5 5 LEU HD11 H 1 0.907 0 . 2 . . . . A 5 LEU HD11 . 36684 1 38 . 1 . 1 5 5 LEU HD12 H 1 0.907 0 . 2 . . . . A 5 LEU HD12 . 36684 1 39 . 1 . 1 5 5 LEU HD13 H 1 0.907 0 . 2 . . . . A 5 LEU HD13 . 36684 1 40 . 1 . 1 5 5 LEU HD21 H 1 0.907 0 . 2 . . . . A 5 LEU HD21 . 36684 1 41 . 1 . 1 5 5 LEU HD22 H 1 0.907 0 . 2 . . . . A 5 LEU HD22 . 36684 1 42 . 1 . 1 5 5 LEU HD23 H 1 0.907 0 . 2 . . . . A 5 LEU HD23 . 36684 1 43 . 1 . 1 6 6 DLE H H 1 8.514 0 . 1 . . . . A 6 DLE H . 36684 1 44 . 1 . 1 6 6 DLE HA H 1 3.978 0 . 1 . . . . A 6 DLE HA . 36684 1 45 . 1 . 1 6 6 DLE HB2 H 1 1.863 0 . 2 . . . . A 6 DLE HB2 . 36684 1 46 . 1 . 1 6 6 DLE HB3 H 1 1.863 0 . 2 . . . . A 6 DLE HB3 . 36684 1 47 . 1 . 1 6 6 DLE HD11 H 1 0.864 0 . 2 . . . . A 6 DLE HD11 . 36684 1 48 . 1 . 1 6 6 DLE HD12 H 1 0.864 0 . 2 . . . . A 6 DLE HD12 . 36684 1 49 . 1 . 1 6 6 DLE HD13 H 1 0.864 0 . 2 . . . . A 6 DLE HD13 . 36684 1 50 . 1 . 1 6 6 DLE HD21 H 1 0.864 0 . 2 . . . . A 6 DLE HD21 . 36684 1 51 . 1 . 1 6 6 DLE HD22 H 1 0.864 0 . 2 . . . . A 6 DLE HD22 . 36684 1 52 . 1 . 1 6 6 DLE HD23 H 1 0.864 0 . 2 . . . . A 6 DLE HD23 . 36684 1 53 . 1 . 1 6 6 DLE HG H 1 1.554 0 . 1 . . . . A 6 DLE HG . 36684 1 54 . 1 . 1 7 7 LYS H H 1 7.932 0.001 . 1 . . . . A 7 LYS H . 36684 1 55 . 1 . 1 7 7 LYS HA H 1 4.163 0 . 1 . . . . A 7 LYS HA . 36684 1 56 . 1 . 1 7 7 LYS HB2 H 1 1.908 0 . 2 . . . . A 7 LYS HB2 . 36684 1 57 . 1 . 1 7 7 LYS HB3 H 1 1.752 0 . 2 . . . . A 7 LYS HB3 . 36684 1 58 . 1 . 1 7 7 LYS HG2 H 1 1.613 0 . 2 . . . . A 7 LYS HG2 . 36684 1 59 . 1 . 1 7 7 LYS HG3 H 1 1.613 0 . 2 . . . . A 7 LYS HG3 . 36684 1 60 . 1 . 1 7 7 LYS HE2 H 1 2.987 0 . 2 . . . . A 7 LYS HE2 . 36684 1 61 . 1 . 1 7 7 LYS HE3 H 1 2.987 0 . 2 . . . . A 7 LYS HE3 . 36684 1 62 . 1 . 1 8 8 ALA H H 1 8.035 0.003 . 1 . . . . A 8 ALA H . 36684 1 63 . 1 . 1 8 8 ALA HA H 1 4.173 0 . 1 . . . . A 8 ALA HA . 36684 1 64 . 1 . 1 8 8 ALA HB1 H 1 1.479 0 . 1 . . . . A 8 ALA HB1 . 36684 1 65 . 1 . 1 8 8 ALA HB2 H 1 1.479 0 . 1 . . . . A 8 ALA HB2 . 36684 1 66 . 1 . 1 8 8 ALA HB3 H 1 1.479 0 . 1 . . . . A 8 ALA HB3 . 36684 1 67 . 1 . 1 9 9 DLE H H 1 8.316 0.001 . 1 . . . . A 9 DLE H . 36684 1 68 . 1 . 1 9 9 DLE HA H 1 4.013 0 . 1 . . . . A 9 DLE HA . 36684 1 69 . 1 . 1 9 9 DLE HB2 H 1 1.771 0 . 2 . . . . A 9 DLE HB2 . 36684 1 70 . 1 . 1 9 9 DLE HB3 H 1 1.771 0 . 2 . . . . A 9 DLE HB3 . 36684 1 71 . 1 . 1 9 9 DLE HD11 H 1 0.812 0 . 2 . . . . A 9 DLE HD11 . 36684 1 72 . 1 . 1 9 9 DLE HD12 H 1 0.812 0 . 2 . . . . A 9 DLE HD12 . 36684 1 73 . 1 . 1 9 9 DLE HD13 H 1 0.812 0 . 2 . . . . A 9 DLE HD13 . 36684 1 74 . 1 . 1 9 9 DLE HD21 H 1 0.812 0 . 2 . . . . A 9 DLE HD21 . 36684 1 75 . 1 . 1 9 9 DLE HD22 H 1 0.812 0 . 2 . . . . A 9 DLE HD22 . 36684 1 76 . 1 . 1 9 9 DLE HD23 H 1 0.812 0 . 2 . . . . A 9 DLE HD23 . 36684 1 77 . 1 . 1 9 9 DLE HG H 1 1.45 0 . 1 . . . . A 9 DLE HG . 36684 1 78 . 1 . 1 10 10 PHE H H 1 8.192 0.001 . 1 . . . . A 10 PHE H . 36684 1 79 . 1 . 1 10 10 PHE HA H 1 4.614 0 . 1 . . . . A 10 PHE HA . 36684 1 80 . 1 . 1 10 10 PHE HB2 H 1 3.349 0 . 2 . . . . A 10 PHE HB2 . 36684 1 81 . 1 . 1 10 10 PHE HB3 H 1 3.047 0 . 2 . . . . A 10 PHE HB3 . 36684 1 82 . 1 . 1 11 11 SER H H 1 8.179 0 . 1 . . . . A 11 SER H . 36684 1 83 . 1 . 1 11 11 SER HA H 1 4.494 0.001 . 1 . . . . A 11 SER HA . 36684 1 84 . 1 . 1 11 11 SER HB2 H 1 4.001 0 . 2 . . . . A 11 SER HB2 . 36684 1 85 . 1 . 1 11 11 SER HB3 H 1 4.001 0 . 2 . . . . A 11 SER HB3 . 36684 1 86 . 1 . 1 12 12 DAL H H 1 7.905 0.004 . 1 . . . . A 12 DAL H . 36684 1 87 . 1 . 1 12 12 DAL HA H 1 4.469 0.002 . 1 . . . . A 12 DAL HA . 36684 1 88 . 1 . 1 12 12 DAL HB1 H 1 1.422 0.001 . 1 . . . . A 12 DAL HB1 . 36684 1 89 . 1 . 1 12 12 DAL HB2 H 1 1.422 0.001 . 1 . . . . A 12 DAL HB2 . 36684 1 90 . 1 . 1 12 12 DAL HB3 H 1 1.422 0.001 . 1 . . . . A 12 DAL HB3 . 36684 1 91 . 1 . 1 13 13 PRO HA H 1 4.36 0.001 . 1 . . . . A 13 PRO HA . 36684 1 92 . 1 . 1 13 13 PRO HB2 H 1 2.34 0 . 2 . . . . A 13 PRO HB2 . 36684 1 93 . 1 . 1 13 13 PRO HB3 H 1 2.04 0 . 2 . . . . A 13 PRO HB3 . 36684 1 94 . 1 . 1 13 13 PRO HG2 H 1 2.118 0 . 2 . . . . A 13 PRO HG2 . 36684 1 95 . 1 . 1 13 13 PRO HG3 H 1 2.118 0 . 2 . . . . A 13 PRO HG3 . 36684 1 96 . 1 . 1 13 13 PRO HD2 H 1 3.652 0 . 2 . . . . A 13 PRO HD2 . 36684 1 97 . 1 . 1 13 13 PRO HD3 H 1 3.652 0 . 2 . . . . A 13 PRO HD3 . 36684 1 98 . 1 . 1 14 14 LYS H H 1 7.851 0.001 . 1 . . . . A 14 LYS H . 36684 1 99 . 1 . 1 14 14 LYS HA H 1 4.111 0 . 1 . . . . A 14 LYS HA . 36684 1 100 . 1 . 1 14 14 LYS HB2 H 1 1.922 0 . 2 . . . . A 14 LYS HB2 . 36684 1 101 . 1 . 1 14 14 LYS HB3 H 1 1.922 0 . 2 . . . . A 14 LYS HB3 . 36684 1 102 . 1 . 1 14 14 LYS HG2 H 1 1.597 0 . 2 . . . . A 14 LYS HG2 . 36684 1 103 . 1 . 1 14 14 LYS HG3 H 1 1.597 0 . 2 . . . . A 14 LYS HG3 . 36684 1 104 . 1 . 1 14 14 LYS HD2 H 1 1.778 0 . 2 . . . . A 14 LYS HD2 . 36684 1 105 . 1 . 1 14 14 LYS HD3 H 1 1.778 0 . 2 . . . . A 14 LYS HD3 . 36684 1 106 . 1 . 1 14 14 LYS HE2 H 1 3.041 0 . 2 . . . . A 14 LYS HE2 . 36684 1 107 . 1 . 1 14 14 LYS HE3 H 1 3.041 0 . 2 . . . . A 14 LYS HE3 . 36684 1 108 . 1 . 1 15 15 DAL H H 1 7.892 0.001 . 1 . . . . A 15 DAL H . 36684 1 109 . 1 . 1 15 15 DAL HA H 1 4.152 0 . 1 . . . . A 15 DAL HA . 36684 1 110 . 1 . 1 15 15 DAL HB1 H 1 1.462 0 . 4 1 . . . A 15 DAL HB1 . 36684 1 111 . 1 . 1 15 15 DAL HB2 H 1 1.462 0 . 1 . . . . A 15 DAL HB2 . 36684 1 112 . 1 . 1 15 15 DAL HB3 H 1 1.462 0 . 1 . . . . A 15 DAL HB3 . 36684 1 113 . 1 . 1 16 16 LEU H H 1 7.988 0.003 . 1 . . . . A 16 LEU H . 36684 1 114 . 1 . 1 16 16 LEU HA H 1 4.236 0 . 1 . . . . A 16 LEU HA . 36684 1 115 . 1 . 1 16 16 LEU HB2 H 1 1.689 0 . 2 . . . . A 16 LEU HB2 . 36684 1 116 . 1 . 1 16 16 LEU HB3 H 1 1.689 0 . 2 . . . . A 16 LEU HB3 . 36684 1 117 . 1 . 1 16 16 LEU HG H 1 1.4 0 . 1 . . . . A 16 LEU HG . 36684 1 118 . 1 . 1 16 16 LEU HD11 H 1 0.894 0 . 2 . . . . A 16 LEU HD11 . 36684 1 119 . 1 . 1 16 16 LEU HD12 H 1 0.894 0 . 2 . . . . A 16 LEU HD12 . 36684 1 120 . 1 . 1 16 16 LEU HD13 H 1 0.894 0 . 2 . . . . A 16 LEU HD13 . 36684 1 121 . 1 . 1 16 16 LEU HD21 H 1 0.894 0 . 2 . . . . A 16 LEU HD21 . 36684 1 122 . 1 . 1 16 16 LEU HD22 H 1 0.894 0 . 2 . . . . A 16 LEU HD22 . 36684 1 123 . 1 . 1 16 16 LEU HD23 H 1 0.894 0 . 2 . . . . A 16 LEU HD23 . 36684 1 124 . 1 . 1 17 17 LYS H H 1 8.054 0.003 . 1 . . . . A 17 LYS H . 36684 1 125 . 1 . 1 17 17 LYS HA H 1 4.026 0 . 1 . . . . A 17 LYS HA . 36684 1 126 . 1 . 1 17 17 LYS HB2 H 1 1.934 0 . 2 . . . . A 17 LYS HB2 . 36684 1 127 . 1 . 1 17 17 LYS HB3 H 1 1.858 0 . 2 . . . . A 17 LYS HB3 . 36684 1 128 . 1 . 1 17 17 LYS HG2 H 1 1.445 0 . 2 . . . . A 17 LYS HG2 . 36684 1 129 . 1 . 1 17 17 LYS HG3 H 1 1.445 0 . 2 . . . . A 17 LYS HG3 . 36684 1 130 . 1 . 1 17 17 LYS HD2 H 1 1.752 0 . 2 . . . . A 17 LYS HD2 . 36684 1 131 . 1 . 1 17 17 LYS HD3 H 1 1.752 0 . 2 . . . . A 17 LYS HD3 . 36684 1 132 . 1 . 1 17 17 LYS HE2 H 1 3.007 0 . 2 . . . . A 17 LYS HE2 . 36684 1 133 . 1 . 1 17 17 LYS HE3 H 1 3.007 0 . 2 . . . . A 17 LYS HE3 . 36684 1 134 . 1 . 1 18 18 DAR H H 1 8.469 0.002 . 1 . . . . A 18 DAR H . 36684 1 135 . 1 . 1 18 18 DAR HA H 1 4.064 0 . 1 . . . . A 18 DAR HA . 36684 1 136 . 1 . 1 18 18 DAR HB2 H 1 1.92 0 . 2 . . . . A 18 DAR HB2 . 36684 1 137 . 1 . 1 18 18 DAR HB3 H 1 1.712 0 . 2 . . . . A 18 DAR HB3 . 36684 1 138 . 1 . 1 18 18 DAR HD2 H 1 3.244 0 . 2 . . . . A 18 DAR HD2 . 36684 1 139 . 1 . 1 18 18 DAR HD3 H 1 3.244 0 . 2 . . . . A 18 DAR HD3 . 36684 1 140 . 1 . 1 18 18 DAR HG2 H 1 1.431 0 . 2 . . . . A 18 DAR HG2 . 36684 1 141 . 1 . 1 18 18 DAR HG3 H 1 1.431 0 . 2 . . . . A 18 DAR HG3 . 36684 1 142 . 1 . 1 19 19 LEU H H 1 7.882 0.004 . 1 . . . . A 19 LEU H . 36684 1 143 . 1 . 1 19 19 LEU HA H 1 4.128 0 . 1 . . . . A 19 LEU HA . 36684 1 144 . 1 . 1 19 19 LEU HB2 H 1 1.731 0 . 2 . . . . A 19 LEU HB2 . 36684 1 145 . 1 . 1 19 19 LEU HB3 H 1 1.672 0 . 2 . . . . A 19 LEU HB3 . 36684 1 146 . 1 . 1 19 19 LEU HD11 H 1 0.911 0 . 2 . . . . A 19 LEU HD11 . 36684 1 147 . 1 . 1 19 19 LEU HD12 H 1 0.911 0 . 2 . . . . A 19 LEU HD12 . 36684 1 148 . 1 . 1 19 19 LEU HD13 H 1 0.911 0 . 2 . . . . A 19 LEU HD13 . 36684 1 149 . 1 . 1 19 19 LEU HD21 H 1 0.911 0 . 2 . . . . A 19 LEU HD21 . 36684 1 150 . 1 . 1 19 19 LEU HD22 H 1 0.911 0 . 2 . . . . A 19 LEU HD22 . 36684 1 151 . 1 . 1 19 19 LEU HD23 H 1 0.911 0 . 2 . . . . A 19 LEU HD23 . 36684 1 152 . 1 . 1 20 20 LEU H H 1 8.088 0.002 . 1 . . . . A 20 LEU H . 36684 1 153 . 1 . 1 20 20 LEU HA H 1 4.29 0 . 1 . . . . A 20 LEU HA . 36684 1 154 . 1 . 1 20 20 LEU HB2 H 1 1.808 0 . 2 . . . . A 20 LEU HB2 . 36684 1 155 . 1 . 1 20 20 LEU HB3 H 1 1.808 0 . 2 . . . . A 20 LEU HB3 . 36684 1 156 . 1 . 1 20 20 LEU HG H 1 1.589 0 . 1 . . . . A 20 LEU HG . 36684 1 157 . 1 . 1 20 20 LEU HD11 H 1 0.898 0 . 2 . . . . A 20 LEU HD11 . 36684 1 158 . 1 . 1 20 20 LEU HD12 H 1 0.898 0 . 2 . . . . A 20 LEU HD12 . 36684 1 159 . 1 . 1 20 20 LEU HD13 H 1 0.898 0 . 2 . . . . A 20 LEU HD13 . 36684 1 160 . 1 . 1 20 20 LEU HD21 H 1 0.898 0 . 2 . . . . A 20 LEU HD21 . 36684 1 161 . 1 . 1 20 20 LEU HD22 H 1 0.898 0 . 2 . . . . A 20 LEU HD22 . 36684 1 162 . 1 . 1 20 20 LEU HD23 H 1 0.898 0 . 2 . . . . A 20 LEU HD23 . 36684 1 163 . 1 . 1 21 21 DAR H H 1 8.126 0 . 1 . . . . A 21 DAR H . 36684 1 164 . 1 . 1 21 21 DAR HA H 1 4.225 0 . 1 . . . . A 21 DAR HA . 36684 1 165 . 1 . 1 21 21 DAR HB2 H 1 1.957 0 . 2 . . . . A 21 DAR HB2 . 36684 1 166 . 1 . 1 21 21 DAR HB3 H 1 1.957 0 . 2 . . . . A 21 DAR HB3 . 36684 1 167 . 1 . 1 21 21 DAR HD2 H 1 3.257 0 . 2 . . . . A 21 DAR HD2 . 36684 1 168 . 1 . 1 21 21 DAR HD3 H 1 3.257 0 . 2 . . . . A 21 DAR HD3 . 36684 1 169 . 1 . 1 21 21 DAR HG2 H 1 1.664 0 . 2 . . . . A 21 DAR HG2 . 36684 1 170 . 1 . 1 21 21 DAR HG3 H 1 1.664 0 . 2 . . . . A 21 DAR HG3 . 36684 1 171 . 1 . 1 22 22 ARG H H 1 8.47 0.004 . 1 . . . . A 22 ARG H . 36684 1 172 . 1 . 1 22 22 ARG HA H 1 4.386 0 . 1 . . . . A 22 ARG HA . 36684 1 173 . 1 . 1 22 22 ARG HB2 H 1 1.927 0 . 2 . . . . A 22 ARG HB2 . 36684 1 174 . 1 . 1 22 22 ARG HB3 H 1 1.721 0 . 2 . . . . A 22 ARG HB3 . 36684 1 175 . 1 . 1 22 22 ARG HG2 H 1 1.432 0 . 2 . . . . A 22 ARG HG2 . 36684 1 176 . 1 . 1 22 22 ARG HG3 H 1 1.432 0 . 2 . . . . A 22 ARG HG3 . 36684 1 177 . 1 . 1 22 22 ARG HD2 H 1 2.999 0 . 2 . . . . A 22 ARG HD2 . 36684 1 178 . 1 . 1 22 22 ARG HD3 H 1 2.999 0 . 2 . . . . A 22 ARG HD3 . 36684 1 179 . 1 . 1 23 23 ARG H H 1 7.934 0.002 . 1 . . . . A 23 ARG H . 36684 1 180 . 1 . 1 23 23 ARG HA H 1 4.164 0 . 1 . . . . A 23 ARG HA . 36684 1 181 . 1 . 1 23 23 ARG HB2 H 1 1.75 0 . 2 . . . . A 23 ARG HB2 . 36684 1 182 . 1 . 1 23 23 ARG HB3 H 1 1.75 0 . 2 . . . . A 23 ARG HB3 . 36684 1 183 . 1 . 1 23 23 ARG HG2 H 1 1.598 0 . 2 . . . . A 23 ARG HG2 . 36684 1 184 . 1 . 1 23 23 ARG HG3 H 1 1.598 0 . 2 . . . . A 23 ARG HG3 . 36684 1 185 . 1 . 1 23 23 ARG HD2 H 1 3.216 0 . 2 . . . . A 23 ARG HD2 . 36684 1 186 . 1 . 1 23 23 ARG HD3 H 1 3.216 0 . 2 . . . . A 23 ARG HD3 . 36684 1 187 . 1 . 1 24 24 DAR H H 1 7.971 0.001 . 1 . . . . A 24 DAR H . 36684 1 188 . 1 . 1 24 24 DAR HA H 1 4.236 0 . 1 . . . . A 24 DAR HA . 36684 1 189 . 1 . 1 24 24 DAR HB2 H 1 1.925 0 . 2 . . . . A 24 DAR HB2 . 36684 1 190 . 1 . 1 24 24 DAR HB3 H 1 1.448 0 . 2 . . . . A 24 DAR HB3 . 36684 1 191 . 1 . 1 24 24 DAR HD2 H 1 3.223 0 . 2 . . . . A 24 DAR HD2 . 36684 1 192 . 1 . 1 24 24 DAR HD3 H 1 3.223 0 . 2 . . . . A 24 DAR HD3 . 36684 1 193 . 1 . 1 24 24 DAR HG2 H 1 1.769 0 . 2 . . . . A 24 DAR HG2 . 36684 1 194 . 1 . 1 24 24 DAR HG3 H 1 1.628 0 . 2 . . . . A 24 DAR HG3 . 36684 1 195 . 1 . 1 25 25 ARG H H 1 8.373 0.001 . 1 . . . . A 25 ARG H . 36684 1 196 . 1 . 1 25 25 ARG HA H 1 4.361 0 . 1 . . . . A 25 ARG HA . 36684 1 197 . 1 . 1 25 25 ARG HB2 H 1 1.961 0 . 2 . . . . A 25 ARG HB2 . 36684 1 198 . 1 . 1 25 25 ARG HB3 H 1 1.961 0 . 2 . . . . A 25 ARG HB3 . 36684 1 199 . 1 . 1 25 25 ARG HG2 H 1 1.687 0 . 2 . . . . A 25 ARG HG2 . 36684 1 200 . 1 . 1 25 25 ARG HG3 H 1 1.687 0 . 2 . . . . A 25 ARG HG3 . 36684 1 201 . 1 . 1 25 25 ARG HD2 H 1 3.226 0 . 2 . . . . A 25 ARG HD2 . 36684 1 202 . 1 . 1 25 25 ARG HD3 H 1 3.226 0 . 2 . . . . A 25 ARG HD3 . 36684 1 stop_ save_