data_30990 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30990 _Entry.Title ; Heterogeneous-backbone proteomimetic analogue of the disulfide-rich venom peptide lasiocepsin: D-Ala modified loop ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-02-04 _Entry.Accession_date 2022-02-04 _Entry.Last_release_date 2022-02-28 _Entry.Original_release_date 2022-02-28 _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 C. Cabalteja C. C. . . 30990 2 T. Harmon T. H. . . 30990 3 S. Rao S. R. . . 30990 4 W. Horne W. S. . . 30990 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID ANTIBIOTIC . 30990 foldamer . 30990 peptidomimetic . 30990 proteomimetic . 30990 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30990 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 200 30990 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 . . 2022-04-26 . original BMRB . 30990 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7TV8 'BMRB Entry Tracking System' 30990 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30990 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35290019 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Heterogeneous-Backbone Proteomimetic Analogues of Lasiocepsin, a Disulfide-Rich Antimicrobial Peptide with a Compact Tertiary Fold ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'ACS Chem. Biol.' _Citation.Journal_name_full 'ACS chemical biology' _Citation.Journal_volume 17 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1554-8937 _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 987 _Citation.Page_last 997 _Citation.Year 2022 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 C. Cabalteja C. C. . . 30990 1 2 Q. Lin Q. . . . 30990 1 3 T. Harmon T. H. . . 30990 1 4 S. Rao S. R. . . 30990 1 5 Y. Di Y. P. . . 30990 1 6 W. Horne W. S. . . 30990 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30990 _Assembly.ID 1 _Assembly.Name 'Lasiocepsin heterogeneous-backbone proteomimetic analogue' _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 . . . . . . 30990 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 8 8 SG . 1 . 1 CYS 25 25 SG . . . . . . . . . . . . 30990 1 2 disulfide single . 1 . 1 CYS 17 17 SG . 1 . 1 CYS 27 27 SG . . . . . . . . . . . . 30990 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30990 _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 ; GLXRKXLCAXAKKKAKCKAA XKLXCKCX ; _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 28 _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 2941.885 _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 . 30990 1 2 . LEU . 30990 1 3 . XCP . 30990 1 4 . ARG . 30990 1 5 . LYS . 30990 1 6 . XCP . 30990 1 7 . LEU . 30990 1 8 . CYS . 30990 1 9 . ALA . 30990 1 10 . XCP . 30990 1 11 . ALA . 30990 1 12 . LYS . 30990 1 13 . B3K . 30990 1 14 . LYS . 30990 1 15 . DAL . 30990 1 16 . LYS . 30990 1 17 . CYS . 30990 1 18 . LYS . 30990 1 19 . DAL . 30990 1 20 . ALA . 30990 1 21 . XCP . 30990 1 22 . LYS . 30990 1 23 . LEU . 30990 1 24 . 1VR . 30990 1 25 . CYS . 30990 1 26 . LYS . 30990 1 27 . CYS . 30990 1 28 . NH2 . 30990 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 30990 1 . LEU 2 2 30990 1 . XCP 3 3 30990 1 . ARG 4 4 30990 1 . LYS 5 5 30990 1 . XCP 6 6 30990 1 . LEU 7 7 30990 1 . CYS 8 8 30990 1 . ALA 9 9 30990 1 . XCP 10 10 30990 1 . ALA 11 11 30990 1 . LYS 12 12 30990 1 . B3K 13 13 30990 1 . LYS 14 14 30990 1 . DAL 15 15 30990 1 . LYS 16 16 30990 1 . CYS 17 17 30990 1 . LYS 18 18 30990 1 . DAL 19 19 30990 1 . ALA 20 20 30990 1 . XCP 21 21 30990 1 . LYS 22 22 30990 1 . LEU 23 23 30990 1 . 1VR 24 24 30990 1 . CYS 25 25 30990 1 . LYS 26 26 30990 1 . CYS 27 27 30990 1 . NH2 28 28 30990 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 30990 _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 . 88510 organism . 'Lasioglossum laticeps' bees . . Eukaryota Metazoa Lasioglossum laticeps . . . . . . . . . . . . . 30990 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 30990 _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' . . . . . . . . . . . . . . . . 30990 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1VR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1VR _Chem_comp.Entry_ID 30990 _Chem_comp.ID 1VR _Chem_comp.Provenance PDB _Chem_comp.Name '(3R)-3-amino-4-methylpentanoic acid' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code 1VR _Chem_comp.PDB_code 1VR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 1VR _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)5(7)3-6(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 beta-3-homovaline _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 4KGS _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)C(CC(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.6 30990 1VR CC(C)[C@@H](CC(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 30990 1VR CC(C)[C@H](N)CC(O)=O SMILES_CANONICAL CACTVS 3.370 30990 1VR CC(C)[CH](N)CC(O)=O SMILES CACTVS 3.370 30990 1VR GLUJNGJDHCTUJY-RXMQYKEDSA-N InChIKey InChI 1.03 30990 1VR InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1 InChI InChI 1.03 30990 1VR O=C(O)CC(N)C(C)C SMILES ACDLabs 12.01 30990 1VR 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 '(3R)-3-amino-4-methylpentanoic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 30990 1VR '(3R)-3-azanyl-4-methyl-pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 30990 1VR 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 . . . . 6.003 . 0.278 . -18.599 . 1.964 -0.876 -0.767 1 . 30990 1VR C C C C . C . . N 0 . . . 1 N N . . . . 6.143 . 0.768 . -19.706 . 1.916 0.112 -0.073 2 . 30990 1VR CA CA CA CA . C . . N 0 . . . 1 N N . . . . 5.830 . -0.072 . -20.920 . 0.587 0.623 0.420 3 . 30990 1VR CB CB CB CB . C . . R 0 . . . 1 N N . . . . 4.422 . -0.612 . -20.702 . -0.531 -0.283 -0.096 4 . 30990 1VR N N N N . N . . N 0 . . . 1 N N . . . . 3.574 . 0.499 . -21.088 . -0.387 -1.622 0.491 5 . 30990 1VR CG CG CG CG . C . . N 0 . . . 1 N N . . . . 4.136 . -1.868 . -21.528 . -1.888 0.304 0.300 6 . 30990 1VR CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 N N . . . . 2.931 . -2.618 . -20.972 . -2.037 1.698 -0.312 7 . 30990 1VR CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 N N . . . . 3.925 . -1.514 . -22.997 . -3.007 -0.603 -0.217 8 . 30990 1VR OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 6.566 . 2.020 . -19.880 . 3.048 0.751 0.262 9 . 30990 1VR HA1 HA1 HA1 HA1 . H . . N 0 . . . 1 N N . . . . 6.548 . -0.900 . -21.008 . 0.581 0.624 1.510 10 . 30990 1VR HA2 HA2 HA2 HA2 . H . . N 0 . . . 1 N N . . . . 5.867 . 0.543 . -21.831 . 0.430 1.638 0.055 11 . 30990 1VR HB HB HB HB . H . . N 0 . . . 1 N N . . . . 4.284 . -0.843 . -19.635 . -0.469 -0.355 -1.182 12 . 30990 1VR H H H H . H . . N 0 . . . 1 N N . . . . 3.793 . 1.297 . -20.526 . -0.442 -1.583 1.498 13 . 30990 1VR H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . 3.729 . 0.718 . -22.051 . -1.076 -2.257 0.117 14 . 30990 1VR HG HG HG HG . H . . N 0 . . . 1 N N . . . . 5.013 . -2.529 . -21.458 . -1.950 0.375 1.386 15 . 30990 1VR H3 H3 H3 H3 . H . . N 0 . . . 1 N N . . . . 3.106 . -2.862 . -19.914 . -3.004 2.117 -0.030 16 . 30990 1VR H4 H4 H4 H4 . H . . N 0 . . . 1 N N . . . . 2.034 . -1.987 . -21.059 . -1.240 2.344 0.056 17 . 30990 1VR H5 H5 H5 H5 . H . . N 0 . . . 1 N N . . . . 2.782 . -3.547 . -21.542 . -1.975 1.627 -1.398 18 . 30990 1VR H6 H6 H6 H6 . H . . N 0 . . . 1 N N . . . . 4.806 . -0.975 . -23.375 . -2.944 -0.674 -1.303 19 . 30990 1VR H7 H7 H7 H7 . H . . N 0 . . . 1 N N . . . . 3.782 . -2.436 . -23.579 . -2.900 -1.596 0.219 20 . 30990 1VR H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . 3.034 . -0.876 . -23.096 . -3.973 -0.184 0.065 21 . 30990 1VR HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 6.724 . 2.422 . -19.034 . 3.876 0.384 -0.075 22 . 30990 1VR 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 CD1 CG N N 1 . 30990 1VR 2 . SING CG CD2 N N 2 . 30990 1VR 3 . SING CG CB N N 3 . 30990 1VR 4 . SING N CB N N 4 . 30990 1VR 5 . SING CA CB N N 5 . 30990 1VR 6 . SING CA C N N 6 . 30990 1VR 7 . DOUB C O N N 7 . 30990 1VR 8 . SING C OXT N N 8 . 30990 1VR 9 . SING CA HA1 N N 9 . 30990 1VR 10 . SING CA HA2 N N 10 . 30990 1VR 11 . SING CB HB N N 11 . 30990 1VR 12 . SING N H N N 12 . 30990 1VR 13 . SING N H1 N N 13 . 30990 1VR 14 . SING CG HG N N 14 . 30990 1VR 15 . SING CD2 H3 N N 15 . 30990 1VR 16 . SING CD2 H4 N N 16 . 30990 1VR 17 . SING CD2 H5 N N 17 . 30990 1VR 18 . SING CD1 H6 N N 18 . 30990 1VR 19 . SING CD1 H7 N N 19 . 30990 1VR 20 . SING CD1 H8 N N 20 . 30990 1VR 21 . SING OXT HXT N N 21 . 30990 1VR stop_ save_ save_chem_comp_B3K _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_B3K _Chem_comp.Entry_ID 30990 _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 30990 B3K C(CCN)C[C@@H](CC(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30990 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 30990 B3K NCCCC[C@H](N)CC(O)=O SMILES_CANONICAL CACTVS 3.341 30990 B3K NCCCC[CH](N)CC(O)=O SMILES CACTVS 3.341 30990 B3K O=C(O)CC(N)CCCCN SMILES ACDLabs 10.04 30990 B3K PJDINCOFOROBQW-LURJTMIESA-N InChIKey InChI 1.03 30990 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 30990 B3K '(3S)-3,7-diaminoheptanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30990 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 . 30990 B3K CB CB CB CB . C . . S 0 . . . 1 N N . . . . -4.334 . -8.529 . 30.560 . 0.720 -2.031 -0.275 2 . 30990 B3K CG CG CG CG . C . . N 0 . . . 1 N N . . . . -4.810 . -9.671 . 29.699 . 2.199 -1.706 -0.570 3 . 30990 B3K CD CD CD CD . C . . N 0 . . . 1 N N . . . . -6.288 . -9.600 . 29.401 . 3.214 -2.740 -0.063 4 . 30990 B3K CE CE CE CE . C . . N 0 . . . 1 N N . . . . -6.541 . -9.873 . 27.927 . 4.670 -2.338 -0.313 5 . 30990 B3K CF CF CF CF . C . . N 0 . . . 1 N N . . . . -6.958 . -11.287 . 27.644 . 5.633 -3.392 0.233 6 . 30990 B3K NZ NZ NZ NZ . N . . N 0 . . . 1 N N . . . . -7.572 . -11.356 . 26.331 . 7.013 -3.002 -0.031 7 . 30990 B3K CA CA CA CA . C . . N 0 . . . 1 N N . . . . -2.864 . -8.813 . 30.822 . -0.211 -0.910 -0.769 8 . 30990 B3K C C C C . C . . N 0 . . . 1 N N . . . . -2.336 . -8.086 . 32.051 . 0.063 0.418 -0.101 9 . 30990 B3K O O O O . O . . N 0 . . . 1 N N . . . . -2.663 . -8.462 . 33.167 . 0.516 0.579 1.022 10 . 30990 B3K OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . -1.525 . -7.056 . 31.828 . -0.232 1.437 -0.948 11 . 30990 B3K H H H 1HN . H . . N 0 . . . 1 N N . . . . -4.706 . -6.536 . 30.570 . 0.329 -3.300 -1.928 12 . 30990 B3K H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . -3.907 . -7.049 . 29.241 . -0.061 -4.000 -0.374 13 . 30990 B3K HB HB HB HB . H . . N 0 . . . 1 N N . . . . -4.838 . -8.438 . 31.533 . 0.582 -2.160 0.804 14 . 30990 B3K HG2 HG2 HG2 1HG . H . . N 0 . . . 1 N N . . . . -4.608 . -10.613 . 30.229 . 2.341 -1.588 -1.651 15 . 30990 B3K HG3 HG3 HG3 2HG . H . . N 0 . . . 1 N N . . . . -4.273 . -9.613 . 28.741 . 2.454 -0.735 -0.124 16 . 30990 B3K HD2 HD2 HD2 1HD . H . . N 0 . . . 1 N N . . . . -6.660 . -8.596 . 29.652 . 3.017 -3.719 -0.517 17 . 30990 B3K HD3 HD3 HD3 2HD . H . . N 0 . . . 1 N N . . . . -6.812 . -10.358 . 30.002 . 3.058 -2.864 1.016 18 . 30990 B3K HE2 HE2 HE2 1HE . H . . N 0 . . . 1 N N . . . . -5.610 . -9.673 . 27.377 . 4.845 -2.212 -1.387 19 . 30990 B3K HE3 HE3 HE3 2HE . H . . N 0 . . . 1 N N . . . . -7.368 . -9.220 . 27.611 . 4.869 -1.370 0.165 20 . 30990 B3K HF1 HF1 HF1 1HF . H . . N 0 . . . 1 N N . . . . -7.681 . -11.615 . 28.405 . 5.491 -3.514 1.312 21 . 30990 B3K HF2 HF2 HF2 2HF . H . . N 0 . . . 1 N N . . . . -6.075 . -11.942 . 27.671 . 5.439 -4.360 -0.242 22 . 30990 B3K HNZ1 HNZ1 HNZ1 1HNZ . H . . N 0 . . . 0 N N . . . . -8.567 . -11.372 . 26.428 . 7.477 -2.427 0.640 23 . 30990 B3K HNZ2 HNZ2 HNZ2 2HNZ . H . . N 0 . . . 0 N N . . . . -7.302 . -10.556 . 25.795 . 7.376 -3.145 -0.950 24 . 30990 B3K HA1 HA1 HA1 1HA . H . . N 0 . . . 1 N N . . . . -2.742 . -9.895 . 30.979 . -0.078 -0.751 -1.846 25 . 30990 B3K HA2 HA2 HA2 2HA . H . . N 0 . . . 1 N N . . . . -2.294 . -8.456 . 29.952 . -1.257 -1.188 -0.590 26 . 30990 B3K HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . -1.256 . -6.679 . 32.657 . -0.037 2.312 -0.548 27 . 30990 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 . 30990 B3K 2 . SING N H N N 2 . 30990 B3K 3 . SING N H2 N N 3 . 30990 B3K 4 . SING CB CG N N 4 . 30990 B3K 5 . SING CB CA N N 5 . 30990 B3K 6 . SING CB HB N N 6 . 30990 B3K 7 . SING CG CD N N 7 . 30990 B3K 8 . SING CG HG2 N N 8 . 30990 B3K 9 . SING CG HG3 N N 9 . 30990 B3K 10 . SING CD CE N N 10 . 30990 B3K 11 . SING CD HD2 N N 11 . 30990 B3K 12 . SING CD HD3 N N 12 . 30990 B3K 13 . SING CE CF N N 13 . 30990 B3K 14 . SING CE HE2 N N 14 . 30990 B3K 15 . SING CE HE3 N N 15 . 30990 B3K 16 . SING CF NZ N N 16 . 30990 B3K 17 . SING CF HF1 N N 17 . 30990 B3K 18 . SING CF HF2 N N 18 . 30990 B3K 19 . SING NZ HNZ1 N N 19 . 30990 B3K 20 . SING NZ HNZ2 N N 20 . 30990 B3K 21 . SING CA C N N 21 . 30990 B3K 22 . SING CA HA1 N N 22 . 30990 B3K 23 . SING CA HA2 N N 23 . 30990 B3K 24 . SING C OXT N N 24 . 30990 B3K 25 . DOUB C O N N 25 . 30990 B3K 26 . SING OXT HXT N N 26 . 30990 B3K stop_ save_ save_chem_comp_DAL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAL _Chem_comp.Entry_ID 30990 _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 30990 DAL C[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 30990 DAL C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30990 DAL C[CH](N)C(O)=O SMILES CACTVS 3.341 30990 DAL InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 InChI InChI 1.03 30990 DAL O=C(O)C(N)C SMILES ACDLabs 10.04 30990 DAL QNAYBMKLOCPYGJ-UWTATZPHSA-N InChIKey InChI 1.03 30990 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 30990 DAL D-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 30990 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 . 30990 DAL CA CA CA CA . C . . R 0 . . . 1 N N . . . . 17.495 . 30.650 . 26.346 . -0.724 0.176 0.402 2 . 30990 DAL CB CB CB CB . C . . N 0 . . . 1 N N . . . . 16.859 . 31.287 . 25.124 . -1.205 1.374 -0.420 3 . 30990 DAL C C C C . C . . N 0 . . . 1 N N . . . . 17.165 . 29.151 . 26.377 . 0.709 -0.132 0.051 4 . 30990 DAL O O O O . O . . N 0 . . . 1 N N . . . . 16.244 . 28.758 . 27.139 . 1.001 -1.213 -0.403 5 . 30990 DAL OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 17.840 . 28.394 . 25.631 . 1.660 0.795 0.243 6 . 30990 DAL H H H H . H . . N 0 . . . 1 N N . . . . 16.893 . 30.656 . 28.287 . -1.281 -1.723 0.736 7 . 30990 DAL H2 H2 H2 HN2 . H . . N 0 . . . 1 N Y . . . . 17.663 . 32.023 . 27.834 . -2.509 -0.741 0.351 8 . 30990 DAL HA HA HA HA . H . . N 0 . . . 1 N N . . . . 18.589 . 30.759 . 26.304 . -0.796 0.411 1.464 9 . 30990 DAL HB1 HB1 HB1 1HB . H . . N 0 . . . 1 N N . . . . 16.705 . 32.361 . 25.308 . -1.133 1.139 -1.481 10 . 30990 DAL HB2 HB2 HB2 2HB . H . . N 0 . . . 1 N N . . . . 17.521 . 31.155 . 24.255 . -2.241 1.597 -0.166 11 . 30990 DAL HB3 HB3 HB3 3HB . H . . N 0 . . . 1 N N . . . . 15.890 . 30.807 . 24.923 . -0.582 2.240 -0.197 12 . 30990 DAL HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 17.544 . 27.498 . 25.738 . 2.580 0.598 0.018 13 . 30990 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 . 30990 DAL 2 . SING N H N N 2 . 30990 DAL 3 . SING N H2 N N 3 . 30990 DAL 4 . SING CA CB N N 4 . 30990 DAL 5 . SING CA C N N 5 . 30990 DAL 6 . SING CA HA N N 6 . 30990 DAL 7 . SING CB HB1 N N 7 . 30990 DAL 8 . SING CB HB2 N N 8 . 30990 DAL 9 . SING CB HB3 N N 9 . 30990 DAL 10 . DOUB C O N N 10 . 30990 DAL 11 . SING C OXT N N 11 . 30990 DAL 12 . SING OXT HXT N N 12 . 30990 DAL stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 30990 _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 30990 NH2 N SMILES ACDLabs 10.04 30990 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 30990 NH2 [NH2] SMILES CACTVS 3.341 30990 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 30990 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 30990 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30990 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 30990 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 . 30990 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 30990 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 30990 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 . 30990 NH2 2 . SING N HN2 N N 2 . 30990 NH2 stop_ save_ save_chem_comp_XCP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_XCP _Chem_comp.Entry_ID 30990 _Chem_comp.ID XCP _Chem_comp.Provenance PDB _Chem_comp.Name '(1S,2S)-2-aminocyclopentanecarboxylic acid' _Chem_comp.Type PEPTIDE-LIKE _Chem_comp.BMRB_code XCP _Chem_comp.PDB_code XCP _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 XCP _Chem_comp.Number_atoms_all 20 _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/C6H11NO2/c7-5-3-1-2-4(5)6(8)9/h4-5H,1-3,7H2,(H,8,9)/t4-,5-/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 . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H11 N O2' _Chem_comp.Formula_weight 129.157 _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 3C3H _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 C1CC(C(C1)N)C(=O)O SMILES 'OpenEye OEToolkits' 1.7.6 30990 XCP C1C[C@@H]([C@H](C1)N)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 30990 XCP InChI=1S/C6H11NO2/c7-5-3-1-2-4(5)6(8)9/h4-5H,1-3,7H2,(H,8,9)/t4-,5-/m0/s1 InChI InChI 1.03 30990 XCP JWYOAMOZLZXDER-WHFBIAKZSA-N InChIKey InChI 1.03 30990 XCP N[C@H]1CCC[C@@H]1C(O)=O SMILES_CANONICAL CACTVS 3.370 30990 XCP N[CH]1CCC[CH]1C(O)=O SMILES CACTVS 3.370 30990 XCP O=C(O)C1CCCC1N SMILES ACDLabs 12.01 30990 XCP 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 '(1S,2S)-2-aminocyclopentanecarboxylic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 30990 XCP '(1S,2S)-2-azanylcyclopentane-1-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 30990 XCP 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 . . . . 11.257 . -2.955 . -7.436 . -1.149 -1.907 0.687 1 . 30990 XCP CB CB CB CB . C . . S 0 . . . 1 N N . . . . 12.055 . -2.006 . -8.233 . -0.862 -0.785 -0.217 2 . 30990 XCP CG CG CG CG . C . . N 0 . . . 1 N N . . . . 12.162 . -0.600 . -7.637 . -2.148 0.011 -0.496 3 . 30990 XCP CD CD CD CD . C . . N 0 . . . 1 N N . . . . 13.419 . 0.010 . -8.264 . -1.898 1.445 0.014 4 . 30990 XCP CE CE CE CE . C . . N 0 . . . 1 N N . . . . 14.318 . -1.184 . -8.704 . -0.357 1.592 -0.005 5 . 30990 XCP CA CA CA CA . C . . S 0 . . . 1 N N . . . . 13.549 . -2.473 . -8.338 . 0.126 0.193 0.452 6 . 30990 XCP C C C C . C . . N 0 . . . 1 N N . . . . 13.812 . -3.594 . -9.349 . 1.531 -0.064 -0.029 7 . 30990 XCP O O O O . O . . N 0 . . . 1 N N . . . . 13.712 . -3.408 . -10.526 . 1.754 -0.985 -0.778 8 . 30990 XCP HN HN HN HN . H . . N 0 . . . 1 N N . . . . 11.239 . -3.843 . -7.895 . -1.812 -2.545 0.272 9 . 30990 XCP HB HB HB HB . H . . N 0 . . . 1 N N . . . . 11.640 . -1.933 . -9.249 . -0.443 -1.158 -1.152 10 . 30990 XCP HG HG HG HG . H . . N 0 . . . 1 N N . . . . 12.264 . -0.652 . -6.543 . -2.355 0.025 -1.566 11 . 30990 XCP HGA HGA HGA HGA . H . . N 0 . . . 1 N N . . . . 11.274 . -0.004 . -7.895 . -2.987 -0.435 0.040 12 . 30990 XCP HD HD HD HD . H . . N 0 . . . 1 N N . . . . 13.149 . 0.624 . -9.136 . -2.359 2.173 -0.653 13 . 30990 XCP HDA HDA HDA HDA . H . . N 0 . . . 1 N N . . . . 13.948 . 0.632 . -7.527 . -2.282 1.562 1.028 14 . 30990 XCP HE HE HE HE . H . . N 0 . . . 1 N N . . . . 14.498 . -1.144 . -9.788 . -0.002 1.812 -1.012 15 . 30990 XCP HEA HEA HEA HEA . H . . N 0 . . . 1 N N . . . . 15.280 . -1.152 . -8.171 . -0.033 2.361 0.696 16 . 30990 XCP HA HA HA HA . H . . N 0 . . . 1 N N . . . . 13.878 . -2.808 . -7.343 . 0.071 0.107 1.538 17 . 30990 XCP HNA HNA HNA HNA . H . . N 0 . . . 1 N Y . . . . 11.667 . -3.056 . -6.530 . -0.301 -2.386 0.949 18 . 30990 XCP OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 14.184 . -4.891 . -8.875 . 2.534 0.730 0.376 19 . 30990 XCP HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 14.311 . -5.474 . -9.614 . 3.418 0.526 0.041 20 . 30990 XCP 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 HN N N 1 . 30990 XCP 2 . SING N HNA N N 2 . 30990 XCP 3 . SING CB N N N 3 . 30990 XCP 4 . SING CB CG N N 4 . 30990 XCP 5 . SING CG HGA N N 5 . 30990 XCP 6 . SING CD CG N N 6 . 30990 XCP 7 . SING CD HD N N 7 . 30990 XCP 8 . SING CE CD N N 8 . 30990 XCP 9 . SING CE CA N N 9 . 30990 XCP 10 . SING CE HE N N 10 . 30990 XCP 11 . SING CA CB N N 11 . 30990 XCP 12 . SING CA HA N N 12 . 30990 XCP 13 . SING C CA N N 13 . 30990 XCP 14 . SING C OXT N N 14 . 30990 XCP 15 . DOUB O C N N 15 . 30990 XCP 16 . SING HB CB N N 16 . 30990 XCP 17 . SING HG CG N N 17 . 30990 XCP 18 . SING HDA CD N N 18 . 30990 XCP 19 . SING HEA CE N N 19 . 30990 XCP 20 . SING OXT HXT N N 20 . 30990 XCP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30990 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1.6 mM Heterogeneous-backbone proteomimetic analogue of the disulfide-rich venom peptide lasiocepsin: D-Ala modified loop, 0.25 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 proteomimetic analogue of the disulfide-rich venom peptide lasiocepsin: D-Ala modified loop' 'natural abundance' . . 1 $entity_1 . . 1.6 . . mM . . . . 30990 1 2 DSS 'natural abundance' . . . . . . 0.25 . . mM . . . . 30990 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 30990 _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' 10 . mM 30990 1 pH 4 . pH* 30990 1 pressure 1 . atm 30990 1 temperature 300 . K 30990 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30990 _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' . . 30990 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 30990 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30990 _Software.ID 2 _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 'Lee, Tonelli, Markley' . . 30990 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 30990 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30990 _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" . . 30990 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30990 3 'structure calculation' . 30990 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 30990 _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 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 30990 _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 . 700 . . . 30990 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 30990 _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 . . . . . . . . . . . . . . . . . 30990 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30990 1 3 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30990 1 4 '2D DQF-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30990 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 30990 _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 . . . . . 30990 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 30990 _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' . . . 30990 1 2 '2D 1H-1H NOESY' . . . 30990 1 3 '2D 1H-1H COSY' . . . 30990 1 4 '2D DQF-COSY' . . . 30990 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 3.859 0.000 . 1 . . . . A 1 GLY HA2 . 30990 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.859 0.000 . 1 . . . . A 1 GLY HA3 . 30990 1 3 . 1 . 1 2 2 LEU H H 1 8.504 0.001 . 1 . . . . A 2 LEU H . 30990 1 4 . 1 . 1 2 2 LEU HA H 1 4.251 0.000 . 1 . . . . A 2 LEU HA . 30990 1 5 . 1 . 1 2 2 LEU HB2 H 1 1.543 0.000 . 2 . . . . A 2 LEU HB2 . 30990 1 6 . 1 . 1 2 2 LEU HB3 H 1 1.589 0.000 . 2 . . . . A 2 LEU HB3 . 30990 1 7 . 1 . 1 2 2 LEU HG H 1 1.592 0.001 . 1 . . . . A 2 LEU HG . 30990 1 8 . 1 . 1 2 2 LEU HD11 H 1 0.869 0.000 . 2 . . . . A 2 LEU HD11 . 30990 1 9 . 1 . 1 2 2 LEU HD12 H 1 0.869 0.000 . 2 . . . . A 2 LEU HD12 . 30990 1 10 . 1 . 1 2 2 LEU HD13 H 1 0.869 0.000 . 2 . . . . A 2 LEU HD13 . 30990 1 11 . 1 . 1 2 2 LEU HD21 H 1 0.905 0.000 . 2 . . . . A 2 LEU HD21 . 30990 1 12 . 1 . 1 2 2 LEU HD22 H 1 0.905 0.000 . 2 . . . . A 2 LEU HD22 . 30990 1 13 . 1 . 1 2 2 LEU HD23 H 1 0.905 0.000 . 2 . . . . A 2 LEU HD23 . 30990 1 14 . 1 . 1 3 3 XCP HA H 1 2.660 0.002 . 1 . . . . A 3 XCP HA . 30990 1 15 . 1 . 1 3 3 XCP HB H 1 4.253 0.001 . 1 . . . . A 3 XCP HB . 30990 1 16 . 1 . 1 3 3 XCP HD H 1 1.639 0.000 . 1 . . . . A 3 XCP HD . 30990 1 17 . 1 . 1 3 3 XCP HE H 1 1.781 0.000 . 2 . . . . A 3 XCP HE . 30990 1 18 . 1 . 1 3 3 XCP HEA H 1 2.078 0.000 . 2 . . . . A 3 XCP HEA . 30990 1 19 . 1 . 1 3 3 XCP HG H 1 1.721 0.000 . 2 . . . . A 3 XCP HG . 30990 1 20 . 1 . 1 3 3 XCP HGA H 1 2.067 0.001 . 2 . . . . A 3 XCP HGA . 30990 1 21 . 1 . 1 3 3 XCP HN H 1 8.225 0.001 . 1 . . . . A 3 XCP HN . 30990 1 22 . 1 . 1 4 4 ARG H H 1 8.313 0.000 . 1 . . . . A 4 ARG H . 30990 1 23 . 1 . 1 4 4 ARG HA H 1 4.191 0.006 . 1 . . . . A 4 ARG HA . 30990 1 24 . 1 . 1 4 4 ARG HB2 H 1 1.840 0.000 . 2 . . . . A 4 ARG HB2 . 30990 1 25 . 1 . 1 4 4 ARG HB3 H 1 1.779 0.000 . 2 . . . . A 4 ARG HB3 . 30990 1 26 . 1 . 1 4 4 ARG HG2 H 1 1.649 0.000 . 1 . . . . A 4 ARG HG2 . 30990 1 27 . 1 . 1 4 4 ARG HG3 H 1 1.649 0.000 . 1 . . . . A 4 ARG HG3 . 30990 1 28 . 1 . 1 4 4 ARG HD2 H 1 3.212 0.001 . 1 . . . . A 4 ARG HD2 . 30990 1 29 . 1 . 1 4 4 ARG HD3 H 1 3.212 0.001 . 1 . . . . A 4 ARG HD3 . 30990 1 30 . 1 . 1 4 4 ARG HE H 1 7.239 0.000 . 1 . . . . A 4 ARG HE . 30990 1 31 . 1 . 1 5 5 LYS H H 1 8.225 0.002 . 1 . . . . A 5 LYS H . 30990 1 32 . 1 . 1 5 5 LYS HA H 1 4.163 0.000 . 1 . . . . A 5 LYS HA . 30990 1 33 . 1 . 1 5 5 LYS HB2 H 1 1.818 0.000 . 2 . . . . A 5 LYS HB2 . 30990 1 34 . 1 . 1 5 5 LYS HB3 H 1 1.840 0.000 . 2 . . . . A 5 LYS HB3 . 30990 1 35 . 1 . 1 5 5 LYS HG2 H 1 1.490 0.000 . 2 . . . . A 5 LYS HG2 . 30990 1 36 . 1 . 1 5 5 LYS HG3 H 1 1.627 0.000 . 2 . . . . A 5 LYS HG3 . 30990 1 37 . 1 . 1 5 5 LYS HD2 H 1 1.681 0.000 . 1 . . . . A 5 LYS HD2 . 30990 1 38 . 1 . 1 5 5 LYS HD3 H 1 1.681 0.000 . 1 . . . . A 5 LYS HD3 . 30990 1 39 . 1 . 1 5 5 LYS HE2 H 1 2.997 0.000 . 1 . . . . A 5 LYS HE2 . 30990 1 40 . 1 . 1 5 5 LYS HE3 H 1 2.997 0.000 . 1 . . . . A 5 LYS HE3 . 30990 1 41 . 1 . 1 6 6 XCP HA H 1 2.698 0.001 . 1 . . . . A 6 XCP HA . 30990 1 42 . 1 . 1 6 6 XCP HB H 1 4.238 0.000 . 1 . . . . A 6 XCP HB . 30990 1 43 . 1 . 1 6 6 XCP HD H 1 1.552 0.000 . 1 . . . . A 6 XCP HD . 30990 1 44 . 1 . 1 6 6 XCP HE H 1 1.793 0.000 . 2 . . . . A 6 XCP HE . 30990 1 45 . 1 . 1 6 6 XCP HEA H 1 2.003 0.000 . 2 . . . . A 6 XCP HEA . 30990 1 46 . 1 . 1 6 6 XCP HG H 1 1.731 0.001 . 2 . . . . A 6 XCP HG . 30990 1 47 . 1 . 1 6 6 XCP HGA H 1 2.026 0.000 . 2 . . . . A 6 XCP HGA . 30990 1 48 . 1 . 1 6 6 XCP HN H 1 7.967 0.001 . 1 . . . . A 6 XCP HN . 30990 1 49 . 1 . 1 7 7 LEU H H 1 8.237 0.001 . 1 . . . . A 7 LEU H . 30990 1 50 . 1 . 1 7 7 LEU HA H 1 4.185 0.003 . 1 . . . . A 7 LEU HA . 30990 1 51 . 1 . 1 7 7 LEU HB2 H 1 1.606 0.000 . 2 . . . . A 7 LEU HB2 . 30990 1 52 . 1 . 1 7 7 LEU HB3 H 1 1.717 0.000 . 2 . . . . A 7 LEU HB3 . 30990 1 53 . 1 . 1 7 7 LEU HG H 1 1.678 0.001 . 1 . . . . A 7 LEU HG . 30990 1 54 . 1 . 1 7 7 LEU HD11 H 1 0.888 0.000 . 2 . . . . A 7 LEU HD11 . 30990 1 55 . 1 . 1 7 7 LEU HD12 H 1 0.888 0.000 . 2 . . . . A 7 LEU HD12 . 30990 1 56 . 1 . 1 7 7 LEU HD13 H 1 0.888 0.000 . 2 . . . . A 7 LEU HD13 . 30990 1 57 . 1 . 1 7 7 LEU HD21 H 1 0.933 0.000 . 2 . . . . A 7 LEU HD21 . 30990 1 58 . 1 . 1 7 7 LEU HD22 H 1 0.933 0.000 . 2 . . . . A 7 LEU HD22 . 30990 1 59 . 1 . 1 7 7 LEU HD23 H 1 0.933 0.000 . 2 . . . . A 7 LEU HD23 . 30990 1 60 . 1 . 1 8 8 CYS H H 1 8.294 0.001 . 1 . . . . A 8 CYS H . 30990 1 61 . 1 . 1 8 8 CYS HA H 1 4.658 0.002 . 1 . . . . A 8 CYS HA . 30990 1 62 . 1 . 1 8 8 CYS HB2 H 1 3.079 0.004 . 2 . . . . A 8 CYS HB2 . 30990 1 63 . 1 . 1 8 8 CYS HB3 H 1 3.266 0.001 . 2 . . . . A 8 CYS HB3 . 30990 1 64 . 1 . 1 9 9 ALA H H 1 8.009 0.001 . 1 . . . . A 9 ALA H . 30990 1 65 . 1 . 1 9 9 ALA HA H 1 4.140 0.001 . 1 . . . . A 9 ALA HA . 30990 1 66 . 1 . 1 9 9 ALA HB1 H 1 1.389 0.001 . 1 . . . . A 9 ALA HB1 . 30990 1 67 . 1 . 1 9 9 ALA HB2 H 1 1.389 0.001 . 1 . . . . A 9 ALA HB2 . 30990 1 68 . 1 . 1 9 9 ALA HB3 H 1 1.389 0.001 . 1 . . . . A 9 ALA HB3 . 30990 1 69 . 1 . 1 10 10 XCP HA H 1 2.674 0.003 . 1 . . . . A 10 XCP HA . 30990 1 70 . 1 . 1 10 10 XCP HB H 1 4.207 0.001 . 1 . . . . A 10 XCP HB . 30990 1 71 . 1 . 1 10 10 XCP HD H 1 1.654 0.003 . 1 . . . . A 10 XCP HD . 30990 1 72 . 1 . 1 10 10 XCP HE H 1 1.792 0.000 . 2 . . . . A 10 XCP HE . 30990 1 73 . 1 . 1 10 10 XCP HEA H 1 2.024 0.000 . 2 . . . . A 10 XCP HEA . 30990 1 74 . 1 . 1 10 10 XCP HG H 1 1.784 0.000 . 2 . . . . A 10 XCP HG . 30990 1 75 . 1 . 1 10 10 XCP HGA H 1 2.028 0.000 . 2 . . . . A 10 XCP HGA . 30990 1 76 . 1 . 1 10 10 XCP HN H 1 7.866 0.001 . 1 . . . . A 10 XCP HN . 30990 1 77 . 1 . 1 11 11 ALA H H 1 8.206 0.000 . 1 . . . . A 11 ALA H . 30990 1 78 . 1 . 1 11 11 ALA HA H 1 4.137 0.001 . 1 . . . . A 11 ALA HA . 30990 1 79 . 1 . 1 11 11 ALA HB1 H 1 1.433 0.002 . 1 . . . . A 11 ALA HB1 . 30990 1 80 . 1 . 1 11 11 ALA HB2 H 1 1.433 0.002 . 1 . . . . A 11 ALA HB2 . 30990 1 81 . 1 . 1 11 11 ALA HB3 H 1 1.433 0.002 . 1 . . . . A 11 ALA HB3 . 30990 1 82 . 1 . 1 12 12 LYS H H 1 8.035 0.001 . 1 . . . . A 12 LYS H . 30990 1 83 . 1 . 1 12 12 LYS HA H 1 4.172 0.000 . 1 . . . . A 12 LYS HA . 30990 1 84 . 1 . 1 12 12 LYS HB2 H 1 1.819 0.000 . 2 . . . . A 12 LYS HB2 . 30990 1 85 . 1 . 1 12 12 LYS HB3 H 1 1.881 0.000 . 2 . . . . A 12 LYS HB3 . 30990 1 86 . 1 . 1 12 12 LYS HG2 H 1 1.523 0.000 . 1 . . . . A 12 LYS HG2 . 30990 1 87 . 1 . 1 12 12 LYS HG3 H 1 1.523 0.000 . 1 . . . . A 12 LYS HG3 . 30990 1 88 . 1 . 1 12 12 LYS HD2 H 1 1.667 0.000 . 1 . . . . A 12 LYS HD2 . 30990 1 89 . 1 . 1 12 12 LYS HD3 H 1 1.667 0.000 . 1 . . . . A 12 LYS HD3 . 30990 1 90 . 1 . 1 12 12 LYS HE2 H 1 2.993 0.000 . 1 . . . . A 12 LYS HE2 . 30990 1 91 . 1 . 1 12 12 LYS HE3 H 1 2.993 0.000 . 1 . . . . A 12 LYS HE3 . 30990 1 92 . 1 . 1 13 13 B3K H H 1 7.630 0.002 . 1 . . . . A 13 B3K H . 30990 1 93 . 1 . 1 13 13 B3K HA1 H 1 2.471 0.002 . 2 . . . . A 13 B3K HA1 . 30990 1 94 . 1 . 1 13 13 B3K HA2 H 1 2.548 0.001 . 2 . . . . A 13 B3K HA2 . 30990 1 95 . 1 . 1 13 13 B3K HB H 1 4.182 0.003 . 1 . . . . A 13 B3K HB . 30990 1 96 . 1 . 1 13 13 B3K HD2 H 1 1.342 0.000 . 2 . . . . A 13 B3K HD2 . 30990 1 97 . 1 . 1 13 13 B3K HD3 H 1 1.414 0.000 . 2 . . . . A 13 B3K HD3 . 30990 1 98 . 1 . 1 13 13 B3K HE2 H 1 1.672 0.003 . 1 . . . . A 13 B3K HE2 . 30990 1 99 . 1 . 1 13 13 B3K HF1 H 1 2.958 0.000 . 1 . . . . A 13 B3K HF1 . 30990 1 100 . 1 . 1 13 13 B3K HG2 H 1 1.531 0.000 . 2 . . . . A 13 B3K HG2 . 30990 1 101 . 1 . 1 13 13 B3K HG3 H 1 1.578 0.000 . 2 . . . . A 13 B3K HG3 . 30990 1 102 . 1 . 1 14 14 LYS H H 1 8.286 0.000 . 1 . . . . A 14 LYS H . 30990 1 103 . 1 . 1 14 14 LYS HA H 1 4.196 0.000 . 1 . . . . A 14 LYS HA . 30990 1 104 . 1 . 1 14 14 LYS HB2 H 1 1.754 0.000 . 2 . . . . A 14 LYS HB2 . 30990 1 105 . 1 . 1 14 14 LYS HB3 H 1 1.799 0.000 . 2 . . . . A 14 LYS HB3 . 30990 1 106 . 1 . 1 14 14 LYS HG2 H 1 1.392 0.000 . 2 . . . . A 14 LYS HG2 . 30990 1 107 . 1 . 1 14 14 LYS HG3 H 1 1.465 0.000 . 2 . . . . A 14 LYS HG3 . 30990 1 108 . 1 . 1 14 14 LYS HD2 H 1 1.697 0.000 . 1 . . . . A 14 LYS HD2 . 30990 1 109 . 1 . 1 14 14 LYS HD3 H 1 1.697 0.000 . 1 . . . . A 14 LYS HD3 . 30990 1 110 . 1 . 1 15 15 DAL H H 1 8.422 0.001 . 1 . . . . A 15 DAL H . 30990 1 111 . 1 . 1 15 15 DAL HA H 1 4.316 0.000 . 1 . . . . A 15 DAL HA . 30990 1 112 . 1 . 1 15 15 DAL HB1 H 1 1.415 0.000 . 1 . . . . A 15 DAL HB1 . 30990 1 113 . 1 . 1 16 16 LYS H H 1 8.211 0.000 . 1 . . . . A 16 LYS H . 30990 1 114 . 1 . 1 16 16 LYS HA H 1 4.330 0.000 . 1 . . . . A 16 LYS HA . 30990 1 115 . 1 . 1 16 16 LYS HB2 H 1 1.775 0.000 . 2 . . . . A 16 LYS HB2 . 30990 1 116 . 1 . 1 16 16 LYS HB3 H 1 1.857 0.000 . 2 . . . . A 16 LYS HB3 . 30990 1 117 . 1 . 1 16 16 LYS HG2 H 1 1.367 0.000 . 2 . . . . A 16 LYS HG2 . 30990 1 118 . 1 . 1 16 16 LYS HG3 H 1 1.414 0.000 . 2 . . . . A 16 LYS HG3 . 30990 1 119 . 1 . 1 16 16 LYS HD2 H 1 1.714 0.001 . 1 . . . . A 16 LYS HD2 . 30990 1 120 . 1 . 1 16 16 LYS HD3 H 1 1.714 0.001 . 1 . . . . A 16 LYS HD3 . 30990 1 121 . 1 . 1 16 16 LYS HE2 H 1 3.000 0.000 . 1 . . . . A 16 LYS HE2 . 30990 1 122 . 1 . 1 16 16 LYS HE3 H 1 3.000 0.000 . 1 . . . . A 16 LYS HE3 . 30990 1 123 . 1 . 1 17 17 CYS H H 1 8.378 0.000 . 1 . . . . A 17 CYS H . 30990 1 124 . 1 . 1 17 17 CYS HA H 1 4.617 0.000 . 1 . . . . A 17 CYS HA . 30990 1 125 . 1 . 1 17 17 CYS HB2 H 1 3.064 0.001 . 2 . . . . A 17 CYS HB2 . 30990 1 126 . 1 . 1 17 17 CYS HB3 H 1 3.212 0.002 . 2 . . . . A 17 CYS HB3 . 30990 1 127 . 1 . 1 18 18 LYS H H 1 8.187 0.000 . 1 . . . . A 18 LYS H . 30990 1 128 . 1 . 1 18 18 LYS HA H 1 4.352 0.000 . 1 . . . . A 18 LYS HA . 30990 1 129 . 1 . 1 18 18 LYS HB2 H 1 1.730 0.000 . 2 . . . . A 18 LYS HB2 . 30990 1 130 . 1 . 1 18 18 LYS HB3 H 1 1.811 0.000 . 2 . . . . A 18 LYS HB3 . 30990 1 131 . 1 . 1 18 18 LYS HG2 H 1 1.416 0.000 . 1 . . . . A 18 LYS HG2 . 30990 1 132 . 1 . 1 18 18 LYS HG3 H 1 1.416 0.000 . 1 . . . . A 18 LYS HG3 . 30990 1 133 . 1 . 1 18 18 LYS HD2 H 1 1.684 0.001 . 1 . . . . A 18 LYS HD2 . 30990 1 134 . 1 . 1 18 18 LYS HD3 H 1 1.684 0.001 . 1 . . . . A 18 LYS HD3 . 30990 1 135 . 1 . 1 18 18 LYS HE2 H 1 2.998 0.000 . 1 . . . . A 18 LYS HE2 . 30990 1 136 . 1 . 1 18 18 LYS HE3 H 1 2.998 0.000 . 1 . . . . A 18 LYS HE3 . 30990 1 137 . 1 . 1 19 19 DAL H H 1 8.529 0.001 . 1 . . . . A 19 DAL H . 30990 1 138 . 1 . 1 19 19 DAL HA H 1 4.316 0.000 . 1 . . . . A 19 DAL HA . 30990 1 139 . 1 . 1 19 19 DAL HB1 H 1 1.391 0.001 . 1 . . . . A 19 DAL HB1 . 30990 1 140 . 1 . 1 20 20 ALA H H 1 8.082 0.001 . 1 . . . . A 20 ALA H . 30990 1 141 . 1 . 1 20 20 ALA HA H 1 4.191 0.001 . 1 . . . . A 20 ALA HA . 30990 1 142 . 1 . 1 20 20 ALA HB1 H 1 1.381 0.001 . 1 . . . . A 20 ALA HB1 . 30990 1 143 . 1 . 1 20 20 ALA HB2 H 1 1.381 0.001 . 1 . . . . A 20 ALA HB2 . 30990 1 144 . 1 . 1 20 20 ALA HB3 H 1 1.381 0.001 . 1 . . . . A 20 ALA HB3 . 30990 1 145 . 1 . 1 21 21 XCP HA H 1 2.628 0.001 . 1 . . . . A 21 XCP HA . 30990 1 146 . 1 . 1 21 21 XCP HB H 1 4.193 0.001 . 1 . . . . A 21 XCP HB . 30990 1 147 . 1 . 1 21 21 XCP HD H 1 1.659 0.000 . 1 . . . . A 21 XCP HD . 30990 1 148 . 1 . 1 21 21 XCP HE H 1 1.743 0.002 . 2 . . . . A 21 XCP HE . 30990 1 149 . 1 . 1 21 21 XCP HEA H 1 2.029 0.000 . 2 . . . . A 21 XCP HEA . 30990 1 150 . 1 . 1 21 21 XCP HG H 1 1.799 0.000 . 2 . . . . A 21 XCP HG . 30990 1 151 . 1 . 1 21 21 XCP HGA H 1 2.058 0.000 . 2 . . . . A 21 XCP HGA . 30990 1 152 . 1 . 1 21 21 XCP HN H 1 8.069 0.001 . 1 . . . . A 21 XCP HN . 30990 1 153 . 1 . 1 22 22 LYS H H 1 8.034 0.001 . 1 . . . . A 22 LYS H . 30990 1 154 . 1 . 1 22 22 LYS HA H 1 4.173 0.000 . 1 . . . . A 22 LYS HA . 30990 1 155 . 1 . 1 22 22 LYS HB2 H 1 1.796 0.000 . 1 . . . . A 22 LYS HB2 . 30990 1 156 . 1 . 1 22 22 LYS HB3 H 1 1.796 0.000 . 1 . . . . A 22 LYS HB3 . 30990 1 157 . 1 . 1 22 22 LYS HG2 H 1 1.382 0.000 . 2 . . . . A 22 LYS HG2 . 30990 1 158 . 1 . 1 22 22 LYS HG3 H 1 1.421 0.000 . 2 . . . . A 22 LYS HG3 . 30990 1 159 . 1 . 1 22 22 LYS HD2 H 1 1.683 0.001 . 1 . . . . A 22 LYS HD2 . 30990 1 160 . 1 . 1 22 22 LYS HD3 H 1 1.683 0.001 . 1 . . . . A 22 LYS HD3 . 30990 1 161 . 1 . 1 22 22 LYS HE2 H 1 2.997 0.000 . 1 . . . . A 22 LYS HE2 . 30990 1 162 . 1 . 1 22 22 LYS HE3 H 1 2.997 0.000 . 1 . . . . A 22 LYS HE3 . 30990 1 163 . 1 . 1 23 23 LEU H H 1 8.122 0.001 . 1 . . . . A 23 LEU H . 30990 1 164 . 1 . 1 23 23 LEU HA H 1 4.265 0.001 . 1 . . . . A 23 LEU HA . 30990 1 165 . 1 . 1 23 23 LEU HB2 H 1 1.559 0.000 . 2 . . . . A 23 LEU HB2 . 30990 1 166 . 1 . 1 23 23 LEU HB3 H 1 1.737 0.000 . 2 . . . . A 23 LEU HB3 . 30990 1 167 . 1 . 1 23 23 LEU HG H 1 1.614 0.002 . 1 . . . . A 23 LEU HG . 30990 1 168 . 1 . 1 23 23 LEU HD11 H 1 0.847 0.001 . 2 . . . . A 23 LEU HD11 . 30990 1 169 . 1 . 1 23 23 LEU HD12 H 1 0.847 0.001 . 2 . . . . A 23 LEU HD12 . 30990 1 170 . 1 . 1 23 23 LEU HD13 H 1 0.847 0.001 . 2 . . . . A 23 LEU HD13 . 30990 1 171 . 1 . 1 23 23 LEU HD21 H 1 0.907 0.002 . 2 . . . . A 23 LEU HD21 . 30990 1 172 . 1 . 1 23 23 LEU HD22 H 1 0.907 0.002 . 2 . . . . A 23 LEU HD22 . 30990 1 173 . 1 . 1 23 23 LEU HD23 H 1 0.907 0.002 . 2 . . . . A 23 LEU HD23 . 30990 1 174 . 1 . 1 24 24 1VR H H 1 7.793 0.000 . 1 . . . . A 24 1VR H . 30990 1 175 . 1 . 1 24 24 1VR H3 H 1 0.861 0.002 . 2 . . . . A 24 1VR H3 . 30990 1 176 . 1 . 1 24 24 1VR H6 H 1 0.820 0.000 . 2 . . . . A 24 1VR H6 . 30990 1 177 . 1 . 1 24 24 1VR HA1 H 1 2.512 0.000 . 2 . . . . A 24 1VR HA1 . 30990 1 178 . 1 . 1 24 24 1VR HA2 H 1 2.553 0.000 . 2 . . . . A 24 1VR HA2 . 30990 1 179 . 1 . 1 24 24 1VR HB H 1 3.976 0.002 . 1 . . . . A 24 1VR HB . 30990 1 180 . 1 . 1 24 24 1VR HG H 1 1.742 0.001 . 1 . . . . A 24 1VR HG . 30990 1 181 . 1 . 1 25 25 CYS H H 1 8.271 0.000 . 1 . . . . A 25 CYS H . 30990 1 182 . 1 . 1 25 25 CYS HA H 1 4.608 0.000 . 1 . . . . A 25 CYS HA . 30990 1 183 . 1 . 1 25 25 CYS HB2 H 1 3.030 0.000 . 2 . . . . A 25 CYS HB2 . 30990 1 184 . 1 . 1 25 25 CYS HB3 H 1 3.213 0.001 . 2 . . . . A 25 CYS HB3 . 30990 1 185 . 1 . 1 26 26 LYS H H 1 8.189 0.002 . 1 . . . . A 26 LYS H . 30990 1 186 . 1 . 1 26 26 LYS HA H 1 4.319 0.000 . 1 . . . . A 26 LYS HA . 30990 1 187 . 1 . 1 26 26 LYS HB2 H 1 1.827 0.000 . 2 . . . . A 26 LYS HB2 . 30990 1 188 . 1 . 1 26 26 LYS HB3 H 1 1.901 0.000 . 2 . . . . A 26 LYS HB3 . 30990 1 189 . 1 . 1 26 26 LYS HG2 H 1 1.354 0.000 . 2 . . . . A 26 LYS HG2 . 30990 1 190 . 1 . 1 26 26 LYS HG3 H 1 1.468 0.000 . 2 . . . . A 26 LYS HG3 . 30990 1 191 . 1 . 1 26 26 LYS HD2 H 1 1.685 0.000 . 1 . . . . A 26 LYS HD2 . 30990 1 192 . 1 . 1 26 26 LYS HD3 H 1 1.685 0.000 . 1 . . . . A 26 LYS HD3 . 30990 1 193 . 1 . 1 26 26 LYS HE2 H 1 2.999 0.000 . 1 . . . . A 26 LYS HE2 . 30990 1 194 . 1 . 1 26 26 LYS HE3 H 1 2.999 0.000 . 1 . . . . A 26 LYS HE3 . 30990 1 195 . 1 . 1 27 27 CYS H H 1 8.207 0.000 . 1 . . . . A 27 CYS H . 30990 1 196 . 1 . 1 27 27 CYS HA H 1 4.589 0.002 . 1 . . . . A 27 CYS HA . 30990 1 197 . 1 . 1 27 27 CYS HB2 H 1 3.148 0.002 . 2 . . . . A 27 CYS HB2 . 30990 1 198 . 1 . 1 27 27 CYS HB3 H 1 3.189 0.000 . 2 . . . . A 27 CYS HB3 . 30990 1 199 . 1 . 1 28 28 NH2 HN1 H 1 7.242 0.000 . 2 . . . . A 28 NH2 HN1 . 30990 1 200 . 1 . 1 28 28 NH2 HN2 H 1 7.645 0.000 . 2 . . . . A 28 NH2 HN2 . 30990 1 stop_ save_