data_30498 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30498 _Entry.Title ; Heterogeneous-Backbone Mimics of a Designed Disulfide-Rich Protein: Aib turn, beta3 helix, N-methyl hairpin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-07-20 _Entry.Accession_date 2018-07-20 _Entry.Last_release_date 2018-07-31 _Entry.Original_release_date 2018-07-31 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30498 stop_ 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. . . 30498 2 D. Mihalko D. S. . . 30498 3 W. Horne W. S. . . 30498 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DE NOVO PROTEIN' . 30498 'heterogeneous backbone foldamer' . 30498 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30498 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 177 30498 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 2 . . 2019-05-15 2018-07-20 update BMRB 'update entry citation' 30498 1 . . 2018-11-12 2018-07-20 original author 'original release' 30498 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6E5J . 30498 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30498 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30326175 _Citation.Full_citation . _Citation.Title ; Heterogeneous-Backbone Foldamer Mimics of a Computationally Designed, Disulfide-Rich Miniprotein ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Chembiochem. _Citation.Journal_name_full . _Citation.Journal_volume 20 _Citation.Journal_issue 1 _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 103 _Citation.Page_last 110 _Citation.Year 2019 _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. . . 30498 1 2 D. Mihalko D. S. . . 30498 1 3 W. Horne W. S. . . 30498 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30498 _Assembly.ID 1 _Assembly.Name 'Designed peptide NC_HEE_D1: Aib turn, beta3 helix, N-methyl hairpin mutant' _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 entity_1 1 $entity_1 A A yes . . . . . . 30498 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 4 4 SG . 1 . 1 CYS 18 18 SG . . . . . . . . . . . . 30498 1 2 disulfide single . 1 . 1 CYS 14 14 SG . 1 . 1 CYS 27 27 SG . . . . . . . . . . . . 30498 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30498 _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 ; NDXCKXLKXRYXGCEXRCDX PRYEXHCX ; _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 3328.933 _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 . ASN . 30498 1 2 . ASP . 30498 1 3 . B3K . 30498 1 4 . CYS . 30498 1 5 . LYS . 30498 1 6 . B3E . 30498 1 7 . LEU . 30498 1 8 . LYS . 30498 1 9 . B3K . 30498 1 10 . ARG . 30498 1 11 . TYR . 30498 1 12 . AIB . 30498 1 13 . GLY . 30498 1 14 . CYS . 30498 1 15 . GLU . 30498 1 16 . MVA . 30498 1 17 . ARG . 30498 1 18 . CYS . 30498 1 19 . ASP . 30498 1 20 . DPR . 30498 1 21 . PRO . 30498 1 22 . ARG . 30498 1 23 . TYR . 30498 1 24 . GLU . 30498 1 25 . MVA . 30498 1 26 . HIS . 30498 1 27 . CYS . 30498 1 28 . NH2 . 30498 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 . ASN 1 1 30498 1 . ASP 2 2 30498 1 . B3K 3 3 30498 1 . CYS 4 4 30498 1 . LYS 5 5 30498 1 . B3E 6 6 30498 1 . LEU 7 7 30498 1 . LYS 8 8 30498 1 . B3K 9 9 30498 1 . ARG 10 10 30498 1 . TYR 11 11 30498 1 . AIB 12 12 30498 1 . GLY 13 13 30498 1 . CYS 14 14 30498 1 . GLU 15 15 30498 1 . MVA 16 16 30498 1 . ARG 17 17 30498 1 . CYS 18 18 30498 1 . ASP 19 19 30498 1 . DPR 20 20 30498 1 . PRO 21 21 30498 1 . ARG 22 22 30498 1 . TYR 23 23 30498 1 . GLU 24 24 30498 1 . MVA 25 25 30498 1 . HIS 26 26 30498 1 . CYS 27 27 30498 1 . NH2 28 28 30498 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 30498 _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 . 32630 'no natural source' . 'synthetic construct' . . . . . . . . . . . . . . . . . . . . 30498 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 30498 _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' . . . . . . . . . . . . . . . . 30498 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_B3E _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_B3E _Chem_comp.Entry_ID 30498 _Chem_comp.ID B3E _Chem_comp.Provenance PDB _Chem_comp.Name '(3S)-3-AMINOHEXANEDIOIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code B3E _Chem_comp.PDB_code B3E _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code E _Chem_comp.Three_letter_code B3E _Chem_comp.Number_atoms_all 22 _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/C6H11NO4/c7-4(3-6(10)11)1-2-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID GLU _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 O4' _Chem_comp.Formula_weight 161.156 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details '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(CC(=O)O)C(CC(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 30498 B3E C(CC(=O)O)[C@@H](CC(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30498 B3E InChI=1S/C6H11NO4/c7-4(3-6(10)11)1-2-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1 InChI InChI 1.03 30498 B3E N[C@@H](CCC(O)=O)CC(O)=O SMILES_CANONICAL CACTVS 3.341 30498 B3E N[CH](CCC(O)=O)CC(O)=O SMILES CACTVS 3.341 30498 B3E O=C(O)CCC(N)CC(=O)O SMILES ACDLabs 10.04 30498 B3E XABCFXXGZPWJQP-BYPYZUCNSA-N InChIKey InChI 1.03 30498 B3E 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-aminohexanedioic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 30498 B3E '(3S)-3-aminohexanedioic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30498 B3E 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 no no . . . . -3.923 . -5.219 . 3.478 . 1.125 -1.960 0.018 1 . 30498 B3E CB CB CB CB . C . . S 0 . . . 1 no no . . . . -3.635 . -6.488 . 4.152 . 0.951 -3.339 0.484 2 . 30498 B3E CG CG CG CG . C . . N 0 . . . 1 no no . . . . -4.245 . -7.630 . 3.355 . -0.437 -3.867 0.064 3 . 30498 B3E CD CD CD CD . C . . N 0 . . . 1 no no . . . . -5.158 . -8.465 . 4.254 . -1.615 -3.035 0.586 4 . 30498 B3E CE CE CE CE . C . . N 0 . . . 1 no no . . . . -6.560 . -8.661 . 3.678 . -2.962 -3.617 0.219 5 . 30498 B3E OF2 OF2 OF2 OF2 . O . . N 0 . . . 1 no no . . . . -6.699 . -8.336 . 2.482 . -3.144 -4.607 -0.476 6 . 30498 B3E OF1 OF1 OF1 OF1 . O . . N 0 . . . 1 no no . . . . -7.497 . -9.153 . 4.407 . -3.978 -2.912 0.783 7 . 30498 B3E CA CA CA CA . C . . N 0 . . . 1 no no . . . . -2.148 . -6.708 . 4.216 . 2.081 -4.205 -0.091 8 . 30498 B3E C C C C . C . . N 0 . . . 1 no no . . . . -1.505 . -6.023 . 5.372 . 2.014 -5.633 0.387 9 . 30498 B3E O O O O . O . . N 0 . . . 1 no no . . . . -1.810 . -6.392 . 6.483 . 1.521 -5.989 1.448 10 . 30498 B3E OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . -0.614 . -5.064 . 5.099 . 2.583 -6.478 -0.507 11 . 30498 B3E H H H 1HN . H . . N 0 . . . 1 no no . . . . -3.989 . -4.488 . 4.157 . 1.909 -1.451 0.356 12 . 30498 B3E H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . -3.188 . -5.010 . 2.833 . 0.358 -1.528 -0.445 13 . 30498 B3E HB HB HB HB . H . . N 0 . . . 1 no no . . . . -4.056 . -6.454 . 5.168 . 1.021 -3.334 1.578 14 . 30498 B3E HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . -4.833 . -7.218 . 2.521 . -0.498 -3.917 -1.030 15 . 30498 B3E HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . -3.439 . -8.269 . 2.964 . -0.557 -4.897 0.426 16 . 30498 B3E HD2 HD2 HD2 1HD . H . . N 0 . . . 1 no no . . . . -4.699 . -9.456 . 4.385 . -1.554 -2.008 0.213 17 . 30498 B3E HD3 HD3 HD3 2HD . H . . N 0 . . . 1 no no . . . . -5.267 . -7.922 . 5.204 . -1.565 -3.007 1.681 18 . 30498 B3E HOF1 HOF1 HOF1 HOF1 . H . . N 0 . . . 0 no no . . . . -8.293 . -9.225 . 3.894 . -4.877 -3.256 0.593 19 . 30498 B3E HA1 HA1 HA1 1HA . H . . N 0 . . . 1 no no . . . . -1.963 . -7.788 . 4.309 . 2.048 -4.228 -1.188 20 . 30498 B3E HA2 HA2 HA2 2HA . H . . N 0 . . . 1 no no . . . . -1.712 . -6.286 . 3.298 . 3.064 -3.799 0.180 21 . 30498 B3E HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . -0.260 . -4.720 . 5.911 . 2.551 -7.410 -0.201 22 . 30498 B3E 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 no N 1 . 30498 B3E 2 . SING N H no N 2 . 30498 B3E 3 . SING N H2 no N 3 . 30498 B3E 4 . SING CB CG no N 4 . 30498 B3E 5 . SING CB CA no N 5 . 30498 B3E 6 . SING CB HB no N 6 . 30498 B3E 7 . SING CG CD no N 7 . 30498 B3E 8 . SING CG HG2 no N 8 . 30498 B3E 9 . SING CG HG3 no N 9 . 30498 B3E 10 . SING CD CE no N 10 . 30498 B3E 11 . SING CD HD2 no N 11 . 30498 B3E 12 . SING CD HD3 no N 12 . 30498 B3E 13 . DOUB CE OF2 no N 13 . 30498 B3E 14 . SING CE OF1 no N 14 . 30498 B3E 15 . SING OF1 HOF1 no N 15 . 30498 B3E 16 . SING CA C no N 16 . 30498 B3E 17 . SING CA HA1 no N 17 . 30498 B3E 18 . SING CA HA2 no N 18 . 30498 B3E 19 . SING C OXT no N 19 . 30498 B3E 20 . DOUB C O no N 20 . 30498 B3E 21 . SING OXT HXT no N 21 . 30498 B3E stop_ save_ save_chem_comp_B3K _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_B3K _Chem_comp.Entry_ID 30498 _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 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _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 . _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 30498 B3K C(CCN)C[C@@H](CC(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30498 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 30498 B3K NCCCC[C@H](N)CC(O)=O SMILES_CANONICAL CACTVS 3.341 30498 B3K NCCCC[CH](N)CC(O)=O SMILES CACTVS 3.341 30498 B3K O=C(O)CC(N)CCCCN SMILES ACDLabs 10.04 30498 B3K PJDINCOFOROBQW-LURJTMIESA-N InChIKey InChI 1.03 30498 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 30498 B3K '(3S)-3,7-diaminoheptanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30498 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 no no . . . . -4.637 . -7.266 . 29.890 . 0.348 -3.287 -0.934 1 . 30498 B3K CB CB CB CB . C . . S 0 . . . 1 no no . . . . -4.334 . -8.529 . 30.560 . 0.720 -2.031 -0.275 2 . 30498 B3K CG CG CG CG . C . . N 0 . . . 1 no no . . . . -4.810 . -9.671 . 29.699 . 2.199 -1.706 -0.570 3 . 30498 B3K CD CD CD CD . C . . N 0 . . . 1 no no . . . . -6.288 . -9.600 . 29.401 . 3.214 -2.740 -0.063 4 . 30498 B3K CE CE CE CE . C . . N 0 . . . 1 no no . . . . -6.541 . -9.873 . 27.927 . 4.670 -2.338 -0.313 5 . 30498 B3K CF CF CF CF . C . . N 0 . . . 1 no no . . . . -6.958 . -11.287 . 27.644 . 5.633 -3.392 0.233 6 . 30498 B3K NZ NZ NZ NZ . N . . N 0 . . . 1 no no . . . . -7.572 . -11.356 . 26.331 . 7.013 -3.002 -0.031 7 . 30498 B3K CA CA CA CA . C . . N 0 . . . 1 no no . . . . -2.864 . -8.813 . 30.822 . -0.211 -0.910 -0.769 8 . 30498 B3K C C C C . C . . N 0 . . . 1 no no . . . . -2.336 . -8.086 . 32.051 . 0.063 0.418 -0.101 9 . 30498 B3K O O O O . O . . N 0 . . . 1 no no . . . . -2.663 . -8.462 . 33.167 . 0.516 0.579 1.022 10 . 30498 B3K OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . -1.525 . -7.056 . 31.828 . -0.232 1.437 -0.948 11 . 30498 B3K H H H 1HN . H . . N 0 . . . 1 no no . . . . -4.706 . -6.536 . 30.570 . 0.329 -3.300 -1.928 12 . 30498 B3K H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . -3.907 . -7.049 . 29.241 . -0.061 -4.000 -0.374 13 . 30498 B3K HB HB HB HB . H . . N 0 . . . 1 no no . . . . -4.838 . -8.438 . 31.533 . 0.582 -2.160 0.804 14 . 30498 B3K HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . -4.608 . -10.613 . 30.229 . 2.341 -1.588 -1.651 15 . 30498 B3K HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . -4.273 . -9.613 . 28.741 . 2.454 -0.735 -0.124 16 . 30498 B3K HD2 HD2 HD2 1HD . H . . N 0 . . . 1 no no . . . . -6.660 . -8.596 . 29.652 . 3.017 -3.719 -0.517 17 . 30498 B3K HD3 HD3 HD3 2HD . H . . N 0 . . . 1 no no . . . . -6.812 . -10.358 . 30.002 . 3.058 -2.864 1.016 18 . 30498 B3K HE2 HE2 HE2 1HE . H . . N 0 . . . 1 no no . . . . -5.610 . -9.673 . 27.377 . 4.845 -2.212 -1.387 19 . 30498 B3K HE3 HE3 HE3 2HE . H . . N 0 . . . 1 no no . . . . -7.368 . -9.220 . 27.611 . 4.869 -1.370 0.165 20 . 30498 B3K HF1 HF1 HF1 1HF . H . . N 0 . . . 1 no no . . . . -7.681 . -11.615 . 28.405 . 5.491 -3.514 1.312 21 . 30498 B3K HF2 HF2 HF2 2HF . H . . N 0 . . . 1 no no . . . . -6.075 . -11.942 . 27.671 . 5.439 -4.360 -0.242 22 . 30498 B3K HNZ1 HNZ1 HNZ1 1HNZ . H . . N 0 . . . 0 no no . . . . -8.567 . -11.372 . 26.428 . 7.477 -2.427 0.640 23 . 30498 B3K HNZ2 HNZ2 HNZ2 2HNZ . H . . N 0 . . . 0 no no . . . . -7.302 . -10.556 . 25.795 . 7.376 -3.145 -0.950 24 . 30498 B3K HA1 HA1 HA1 1HA . H . . N 0 . . . 1 no no . . . . -2.742 . -9.895 . 30.979 . -0.078 -0.751 -1.846 25 . 30498 B3K HA2 HA2 HA2 2HA . H . . N 0 . . . 1 no no . . . . -2.294 . -8.456 . 29.952 . -1.257 -1.188 -0.590 26 . 30498 B3K HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . -1.256 . -6.679 . 32.657 . -0.037 2.312 -0.548 27 . 30498 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 no N 1 . 30498 B3K 2 . SING N H no N 2 . 30498 B3K 3 . SING N H2 no N 3 . 30498 B3K 4 . SING CB CG no N 4 . 30498 B3K 5 . SING CB CA no N 5 . 30498 B3K 6 . SING CB HB no N 6 . 30498 B3K 7 . SING CG CD no N 7 . 30498 B3K 8 . SING CG HG2 no N 8 . 30498 B3K 9 . SING CG HG3 no N 9 . 30498 B3K 10 . SING CD CE no N 10 . 30498 B3K 11 . SING CD HD2 no N 11 . 30498 B3K 12 . SING CD HD3 no N 12 . 30498 B3K 13 . SING CE CF no N 13 . 30498 B3K 14 . SING CE HE2 no N 14 . 30498 B3K 15 . SING CE HE3 no N 15 . 30498 B3K 16 . SING CF NZ no N 16 . 30498 B3K 17 . SING CF HF1 no N 17 . 30498 B3K 18 . SING CF HF2 no N 18 . 30498 B3K 19 . SING NZ HNZ1 no N 19 . 30498 B3K 20 . SING NZ HNZ2 no N 20 . 30498 B3K 21 . SING CA C no N 21 . 30498 B3K 22 . SING CA HA1 no N 22 . 30498 B3K 23 . SING CA HA2 no N 23 . 30498 B3K 24 . SING C OXT no N 24 . 30498 B3K 25 . DOUB C O no N 25 . 30498 B3K 26 . SING OXT HXT no N 26 . 30498 B3K stop_ save_ save_chem_comp_MVA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MVA _Chem_comp.Entry_ID 30498 _Chem_comp.ID MVA _Chem_comp.Provenance PDB _Chem_comp.Name N-METHYLVALINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code MVA _Chem_comp.PDB_code MVA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code V _Chem_comp.Three_letter_code MVA _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/h4-5,7H,1-3H3,(H,8,9)/t5-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID VAL _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 yes _Chem_comp.Ideal_coordinates_details Corina _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 AKCRVYNORCOYQT-YFKPBYRVSA-N InChIKey InChI 1.03 30498 MVA CC(C)C(C(=O)O)NC SMILES 'OpenEye OEToolkits' 1.7.0 30498 MVA CC(C)[C@@H](C(=O)O)NC SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 30498 MVA CN[C@@H](C(C)C)C(O)=O SMILES_CANONICAL CACTVS 3.370 30498 MVA CN[CH](C(C)C)C(O)=O SMILES CACTVS 3.370 30498 MVA InChI=1S/C6H13NO2/c1-4(2)5(7-3)6(8)9/h4-5,7H,1-3H3,(H,8,9)/t5-/m0/s1 InChI InChI 1.03 30498 MVA O=C(O)C(NC)C(C)C SMILES ACDLabs 12.01 30498 MVA 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 '(2S)-3-methyl-2-(methylamino)butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 30498 MVA N-methyl-L-valine 'SYSTEMATIC NAME' ACDLabs 12.01 30498 MVA 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 no no . . . . 2.302 . 33.720 . 20.379 . -0.221 -1.592 -0.317 1 . 30498 MVA CN CN CN CN . C . . N 0 . . . 1 no no . . . . 2.140 . 32.333 . 19.874 . -1.035 -2.384 0.616 2 . 30498 MVA CA CA CA CA . C . . S 0 . . . 1 no no . . . . 3.419 . 34.046 . 21.268 . 0.072 -0.264 0.237 3 . 30498 MVA CB CB CB CB . C . . N 0 . . . 1 no no . . . . 3.436 . 33.107 . 22.557 . 1.362 0.275 -0.385 4 . 30498 MVA CG1 CG1 CG1 CG1 . C . . N 0 . . . 1 no no . . . . 4.442 . 33.606 . 23.582 . 1.667 1.659 0.192 5 . 30498 MVA CG2 CG2 CG2 CG2 . C . . N 0 . . . 1 no no . . . . 2.092 . 33.174 . 23.311 . 2.517 -0.676 -0.068 6 . 30498 MVA C C C C . C . . N 0 . . . 1 no no . . . . 4.699 . 33.893 . 20.424 . -1.066 0.673 -0.075 7 . 30498 MVA O O O O . O . . N 0 . . . 1 no no . . . . 5.302 . 32.805 . 20.434 . -1.754 0.484 -1.050 8 . 30498 MVA OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . . . . . . . -1.316 1.718 0.730 9 . 30498 MVA H H H HN . H . . N 0 . . . 1 no yes . . . . 2.411 . 34.299 . 19.571 . 0.629 -2.079 -0.558 10 . 30498 MVA HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 1.253 . 32.280 . 19.226 . -0.463 -2.576 1.524 11 . 30498 MVA HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no no . . . . 3.032 . 32.046 . 19.298 . -1.941 -1.832 0.866 12 . 30498 MVA HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 no no . . . . 2.015 . 31.646 . 20.724 . -1.304 -3.331 0.149 13 . 30498 MVA HA HA HA HA . H . . N 0 . . . 1 no no . . . . 3.331 . 35.071 . 21.658 . 0.194 -0.340 1.318 14 . 30498 MVA HB HB HB HB . H . . N 0 . . . 1 no no . . . . 3.667 . 32.098 . 22.184 . 1.240 0.351 -1.465 15 . 30498 MVA HG11 HG11 HG11 HG11 . H . . N 0 . . . 0 no no . . . . 4.433 . 32.942 . 24.459 . 2.586 2.042 -0.251 16 . 30498 MVA HG12 HG12 HG12 HG12 . H . . N 0 . . . 0 no no . . . . 5.448 . 33.611 . 23.136 . 0.844 2.336 -0.034 17 . 30498 MVA HG13 HG13 HG13 HG13 . H . . N 0 . . . 0 no no . . . . 4.173 . 34.626 . 23.893 . 1.789 1.583 1.273 18 . 30498 MVA HG21 HG21 HG21 HG21 . H . . N 0 . . . 0 no no . . . . 2.133 . 32.518 . 24.193 . 2.300 -1.662 -0.479 19 . 30498 MVA HG22 HG22 HG22 HG22 . H . . N 0 . . . 0 no no . . . . 1.903 . 34.209 . 23.632 . 3.436 -0.293 -0.511 20 . 30498 MVA HG23 HG23 HG23 HG23 . H . . N 0 . . . 0 no no . . . . 1.281 . 32.843 . 22.645 . 2.639 -0.752 1.013 21 . 30498 MVA HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 0.789 . -0.094 . -0.520 . -2.056 2.291 0.488 22 . 30498 MVA 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 CN no N 1 . 30498 MVA 2 . SING N CA no N 2 . 30498 MVA 3 . SING N H no N 3 . 30498 MVA 4 . SING CN HN1 no N 4 . 30498 MVA 5 . SING CN HN2 no N 5 . 30498 MVA 6 . SING CN HN3 no N 6 . 30498 MVA 7 . SING CA CB no N 7 . 30498 MVA 8 . SING CA C no N 8 . 30498 MVA 9 . SING CA HA no N 9 . 30498 MVA 10 . SING CB CG1 no N 10 . 30498 MVA 11 . SING CB CG2 no N 11 . 30498 MVA 12 . SING CB HB no N 12 . 30498 MVA 13 . SING CG1 HG11 no N 13 . 30498 MVA 14 . SING CG1 HG12 no N 14 . 30498 MVA 15 . SING CG1 HG13 no N 15 . 30498 MVA 16 . SING CG2 HG21 no N 16 . 30498 MVA 17 . SING CG2 HG22 no N 17 . 30498 MVA 18 . SING CG2 HG23 no N 18 . 30498 MVA 19 . DOUB C O no N 19 . 30498 MVA 20 . SING C OXT no N 20 . 30498 MVA 21 . SING OXT HXT no N 21 . 30498 MVA stop_ save_ save_chem_comp_AIB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_AIB _Chem_comp.Entry_ID 30498 _Chem_comp.ID AIB _Chem_comp.Provenance PDB _Chem_comp.Name 'ALPHA-AMINOISOBUTYRIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code AIB _Chem_comp.PDB_code AIB _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code AIB _Chem_comp.Number_atoms_all 16 _Chem_comp.Number_atoms_nh 7 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID ALA _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 'C4 H9 N O2' _Chem_comp.Formula_weight 103.120 _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 1AMT _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(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 30498 AIB CC(C)(C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30498 AIB CC(C)(N)C(O)=O SMILES CACTVS 3.341 30498 AIB CC(C)(N)C(O)=O SMILES_CANONICAL CACTVS 3.341 30498 AIB FUOOLUPWFVMBKG-UHFFFAOYSA-N InChIKey InChI 1.03 30498 AIB InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) InChI InChI 1.03 30498 AIB O=C(O)C(N)(C)C SMILES ACDLabs 10.04 30498 AIB 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 '2-amino-2-methyl-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30498 AIB 2-methyl-L-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 30498 AIB 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 no no . . . . 48.065 . 2.462 . -1.964 . -1.298 0.711 0.969 1 . 30498 AIB CA CA CA CA . C . . N 0 . . . 1 no no . . . . 46.920 . 3.266 . -2.573 . -0.053 0.002 0.646 2 . 30498 AIB C C C C . C . . N 0 . . . 1 no no . . . . 45.865 . 2.301 . -3.116 . 0.144 -0.009 -0.847 3 . 30498 AIB O O O O1 . O . . N 0 . . . 1 no no . . . . 44.700 . 2.587 . -2.746 . 1.261 -0.025 -1.308 4 . 30498 AIB OXT OXT OXT O2 . O . . N 0 . . . 1 no yes . . . . 46.136 . 1.294 . -3.808 . -0.919 -0.003 -1.665 5 . 30498 AIB CB1 CB1 CB1 CB1 . C . . N 0 . . . 1 no no . . . . 47.457 . 4.132 . -3.656 . 1.126 0.715 1.311 6 . 30498 AIB CB2 CB2 CB2 CB2 . C . . N 0 . . . 1 no no . . . . 46.329 . 4.215 . -1.516 . -0.136 -1.435 1.161 7 . 30498 AIB H H H 1HN . H . . N 0 . . . 1 no no . . . . 48.768 . 3.105 . -1.601 . -1.199 1.649 0.612 8 . 30498 AIB H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 48.457 . 1.787 . -2.620 . -2.030 0.272 0.430 9 . 30498 AIB HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . 45.480 . 0.694 . -4.145 . -0.792 -0.010 -2.624 10 . 30498 AIB HB11 HB11 HB11 1HB1 . H . . N 0 . . . 0 no no . . . . 46.620 . 4.719 . -4.101 . 0.983 0.723 2.391 11 . 30498 AIB HB12 HB12 HB12 2HB1 . H . . N 0 . . . 0 no no . . . . 48.291 . 4.782 . -3.304 . 2.050 0.189 1.071 12 . 30498 AIB HB13 HB13 HB13 3HB1 . H . . N 0 . . . 0 no no . . . . 48.022 . 3.551 . -4.422 . 1.185 1.739 0.944 13 . 30498 AIB HB21 HB21 HB21 1HB2 . H . . N 0 . . . 0 no no . . . . 45.492 . 4.802 . -1.961 . 0.787 -1.961 0.921 14 . 30498 AIB HB22 HB22 HB22 2HB2 . H . . N 0 . . . 0 no no . . . . 46.015 . 3.672 . -0.593 . -0.279 -1.426 2.242 15 . 30498 AIB HB23 HB23 HB23 3HB2 . H . . N 0 . . . 0 no no . . . . 47.106 . 4.871 . -1.060 . -0.976 -1.943 0.687 16 . 30498 AIB 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 no N 1 . 30498 AIB 2 . SING N H no N 2 . 30498 AIB 3 . SING N H2 no N 3 . 30498 AIB 4 . SING CA C no N 4 . 30498 AIB 5 . SING CA CB1 no N 5 . 30498 AIB 6 . SING CA CB2 no N 6 . 30498 AIB 7 . DOUB C O no N 7 . 30498 AIB 8 . SING C OXT no N 8 . 30498 AIB 9 . SING OXT HO2 no N 9 . 30498 AIB 10 . SING CB1 HB11 no N 10 . 30498 AIB 11 . SING CB1 HB12 no N 11 . 30498 AIB 12 . SING CB1 HB13 no N 12 . 30498 AIB 13 . SING CB2 HB21 no N 13 . 30498 AIB 14 . SING CB2 HB22 no N 14 . 30498 AIB 15 . SING CB2 HB23 no N 15 . 30498 AIB stop_ save_ save_chem_comp_DPR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DPR _Chem_comp.Entry_ID 30498 _Chem_comp.ID DPR _Chem_comp.Provenance PDB _Chem_comp.Name D-PROLINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DPR _Chem_comp.PDB_code DPR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code P _Chem_comp.Three_letter_code DPR _Chem_comp.Number_atoms_all 17 _Chem_comp.Number_atoms_nh 8 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1 _Chem_comp.Mon_nstd_flag . _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 'C5 H9 N O2' _Chem_comp.Formula_weight 115.130 _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 yes _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _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(NC1)C(=O)O SMILES 'OpenEye OEToolkits' 1.7.0 30498 DPR C1C[C@@H](NC1)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 30498 DPR InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1 InChI InChI 1.03 30498 DPR O=C(O)C1NCCC1 SMILES ACDLabs 12.01 30498 DPR OC(=O)[C@H]1CCCN1 SMILES_CANONICAL CACTVS 3.370 30498 DPR OC(=O)[CH]1CCCN1 SMILES CACTVS 3.370 30498 DPR ONIBWKKTOPOVIA-SCSAIBSYSA-N InChIKey InChI 1.03 30498 DPR 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)-pyrrolidine-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 30498 DPR D-proline 'SYSTEMATIC NAME' ACDLabs 12.01 30498 DPR 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 no no . . . . -4.206 . 7.451 . -17.843 . 0.814 0.974 0.670 1 . 30498 DPR CA CA CA CA . C . . R 0 . . . 1 no no . . . . -3.893 . 8.671 . -18.566 . -0.014 -0.244 0.598 2 . 30498 DPR CB CB CB CB . C . . N 0 . . . 1 no no . . . . -5.242 . 9.255 . -18.952 . 0.728 -1.247 -0.310 3 . 30498 DPR CG CG CG CG . C . . N 0 . . . 1 no no . . . . -6.239 . 8.113 . -18.840 . 2.199 -0.759 -0.242 4 . 30498 DPR CD CD CD CD . C . . N 0 . . . 1 no no . . . . -5.571 . 6.986 . -18.070 . 2.016 0.777 -0.168 5 . 30498 DPR C C C C . C . . N 0 . . . 1 no no . . . . -2.999 . 8.379 . -19.774 . -1.360 0.086 0.006 6 . 30498 DPR O O O O . O . . N 0 . . . 1 no no . . . . -3.431 . 7.734 . -20.727 . -1.509 1.105 -0.626 7 . 30498 DPR OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . . . . . . . -2.393 -0.753 0.180 8 . 30498 DPR H H H HT1 . H . . N 0 . . . 1 no yes . . . . -3.576 . 6.736 . -18.147 . 0.293 1.784 0.370 9 . 30498 DPR HA HA HA HA . H . . N 0 . . . 1 no no . . . . -3.318 . 9.388 . -17.962 . -0.138 -0.667 1.595 10 . 30498 DPR HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 no no . . . . -5.517 . 10.078 . -18.276 . 0.639 -2.260 0.083 11 . 30498 DPR HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 no no . . . . -5.215 . 9.648 . -19.979 . 0.351 -1.194 -1.331 12 . 30498 DPR HG2 HG2 HG2 HG1 . H . . N 0 . . . 1 no no . . . . -7.140 . 8.451 . -18.307 . 2.695 -1.137 0.653 13 . 30498 DPR HG3 HG3 HG3 HG2 . H . . N 0 . . . 1 no no . . . . -6.527 . 7.765 . -19.843 . 2.747 -1.045 -1.140 14 . 30498 DPR HD2 HD2 HD2 HD1 . H . . N 0 . . . 1 no no . . . . -5.580 . 6.051 . -18.650 . 1.855 1.188 -1.165 15 . 30498 DPR HD3 HD3 HD3 HD2 . H . . N 0 . . . 1 no no . . . . -6.088 . 6.796 . -17.118 . 2.885 1.241 0.299 16 . 30498 DPR HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . . . . . . . -3.237 -0.500 -0.219 17 . 30498 DPR 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 no N 1 . 30498 DPR 2 . SING N CD no N 2 . 30498 DPR 3 . SING N H no N 3 . 30498 DPR 4 . SING CA CB no N 4 . 30498 DPR 5 . SING CA C no N 5 . 30498 DPR 6 . SING CA HA no N 6 . 30498 DPR 7 . SING CB CG no N 7 . 30498 DPR 8 . SING CB HB2 no N 8 . 30498 DPR 9 . SING CB HB3 no N 9 . 30498 DPR 10 . SING CG CD no N 10 . 30498 DPR 11 . SING CG HG2 no N 11 . 30498 DPR 12 . SING CG HG3 no N 12 . 30498 DPR 13 . SING CD HD2 no N 13 . 30498 DPR 14 . SING CD HD3 no N 14 . 30498 DPR 15 . DOUB C O no N 15 . 30498 DPR 16 . SING C OXT no N 16 . 30498 DPR 17 . SING OXT HXT no N 17 . 30498 DPR stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 30498 _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 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _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 . _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 30498 NH2 N SMILES ACDLabs 10.04 30498 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 30498 NH2 [NH2] SMILES CACTVS 3.341 30498 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 30498 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 30498 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30498 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 30498 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30498 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 no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 30498 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 30498 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 30498 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 no N 1 . 30498 NH2 2 . SING N HN2 no N 2 . 30498 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30498 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.2 mM NA DSS, 1.4 mM NA Designed peptide NC_HEE_D1: Aib turn, beta3 helix, N-methyl hairpin mutant, 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 DSS 'natural abundance' . . . . . . 0.2 . . mM . . . . 30498 1 2 'Designed peptide NC_HEE_D1: Aib turn, beta3 helix, N-methyl hairpin mutant' 'natural abundance' 1 $assembly 1 $entity_1 . . 1.4 . . mM . . . . 30498 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 30498 _Sample_condition_list.ID 1 _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' 5 . mM 30498 1 pH 4.0 . pH 30498 1 pressure 1 . atm 30498 1 temperature 275 . K 30498 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30498 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30498 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30498 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30498 _Software.ID 2 _Software.Type . _Software.Name ARIA _Software.Version 2.3 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 30498 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30498 2 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 30498 _NMR_spectrometer.ID 1 _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 30498 _NMR_spectrometer_list.ID 1 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 . . . 30498 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 30498 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '2D TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30498 1 2 '2D NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30498 1 3 '2D COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30498 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 30498 _Chem_shift_reference.ID 1 _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 . . . . . 30498 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 30498 _Assigned_chem_shift_list.ID 1 _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 TOCSY' . . . 30498 1 2 '2D NOESY' . . . 30498 1 3 '2D COSY' . . . 30498 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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 ASN HA H 1 4.352 0.000 . 1 . . . . A 1 ASN HA . 30498 1 2 . 1 1 1 1 ASN HB2 H 1 3.044 0.000 . 1 . . . . A 1 ASN HB2 . 30498 1 3 . 1 1 1 1 ASN HB3 H 1 3.044 0.000 . 1 . . . . A 1 ASN HB3 . 30498 1 4 . 1 1 1 1 ASN HD21 H 1 7.100 0.000 . 2 . . . . A 1 ASN HD21 . 30498 1 5 . 1 1 1 1 ASN HD22 H 1 7.755 0.001 . 2 . . . . A 1 ASN HD22 . 30498 1 6 . 1 1 2 2 ASP H H 1 8.800 0.001 . 1 . . . . A 2 ASP H . 30498 1 7 . 1 1 2 2 ASP HA H 1 4.665 0.000 . 1 . . . . A 2 ASP HA . 30498 1 8 . 1 1 2 2 ASP HB2 H 1 2.761 0.000 . 1 . . . . A 2 ASP HB2 . 30498 1 9 . 1 1 2 2 ASP HB3 H 1 2.761 0.000 . 1 . . . . A 2 ASP HB3 . 30498 1 10 . 1 1 3 3 B3K H H 1 7.939 0.001 . 1 . . . . A 3 B3K H . 30498 1 11 . 1 1 3 3 B3K HA1 H 1 2.466 0.000 . 1 . . . . A 3 B3K HA1 . 30498 1 12 . 1 1 3 3 B3K HB H 1 4.171 0.000 . 1 . . . . A 3 B3K HB . 30498 1 13 . 1 1 3 3 B3K HD3 H 1 1.415 0.000 . 2 . . . . A 3 B3K HD3 . 30498 1 14 . 1 1 3 3 B3K HE3 H 1 1.650 0.000 . 1 . . . . A 3 B3K HE3 . 30498 1 15 . 1 1 3 3 B3K HF1 H 1 2.990 0.000 . 1 . . . . A 3 B3K HF1 . 30498 1 16 . 1 1 3 3 B3K HG3 H 1 1.568 0.001 . 1 . . . . A 3 B3K HG3 . 30498 1 17 . 1 1 3 3 B3K HNZ1 H 1 7.538 0.000 . 1 . . . . A 3 B3K HNZ1 . 30498 1 18 . 1 1 4 4 CYS H H 1 8.307 0.000 . 1 . . . . A 4 CYS H . 30498 1 19 . 1 1 4 4 CYS HA H 1 4.356 0.001 . 1 . . . . A 4 CYS HA . 30498 1 20 . 1 1 4 4 CYS HB2 H 1 3.100 0.000 . 2 . . . . A 4 CYS HB2 . 30498 1 21 . 1 1 4 4 CYS HB3 H 1 2.878 0.001 . 2 . . . . A 4 CYS HB3 . 30498 1 22 . 1 1 5 5 LYS H H 1 8.215 0.001 . 1 . . . . A 5 LYS H . 30498 1 23 . 1 1 5 5 LYS HA H 1 4.154 0.000 . 1 . . . . A 5 LYS HA . 30498 1 24 . 1 1 5 5 LYS HB2 H 1 1.822 0.005 . 2 . . . . A 5 LYS HB2 . 30498 1 25 . 1 1 5 5 LYS HB3 H 1 1.780 0.001 . 2 . . . . A 5 LYS HB3 . 30498 1 26 . 1 1 5 5 LYS HG2 H 1 1.483 0.000 . 2 . . . . A 5 LYS HG2 . 30498 1 27 . 1 1 5 5 LYS HG3 H 1 1.382 0.001 . 2 . . . . A 5 LYS HG3 . 30498 1 28 . 1 1 5 5 LYS HD2 H 1 1.679 0.000 . 1 . . . . A 5 LYS HD2 . 30498 1 29 . 1 1 5 5 LYS HD3 H 1 1.679 0.000 . 1 . . . . A 5 LYS HD3 . 30498 1 30 . 1 1 5 5 LYS HE2 H 1 2.984 0.001 . 1 . . . . A 5 LYS HE2 . 30498 1 31 . 1 1 5 5 LYS HE3 H 1 2.984 0.001 . 1 . . . . A 5 LYS HE3 . 30498 1 32 . 1 1 5 5 LYS HZ1 H 1 7.541 0.000 . 1 . . . . A 5 LYS HZ1 . 30498 1 33 . 1 1 5 5 LYS HZ2 H 1 7.541 0.000 . 1 . . . . A 5 LYS HZ2 . 30498 1 34 . 1 1 5 5 LYS HZ3 H 1 7.541 0.000 . 1 . . . . A 5 LYS HZ3 . 30498 1 35 . 1 1 6 6 B3E H H 1 7.849 0.002 . 1 . . . . A 6 B3E H . 30498 1 36 . 1 1 6 6 B3E HA1 H 1 2.498 0.001 . 1 . . . . A 6 B3E HA1 . 30498 1 37 . 1 1 6 6 B3E HB H 1 4.189 0.001 . 1 . . . . A 6 B3E HB . 30498 1 38 . 1 1 6 6 B3E HD3 H 1 2.381 0.003 . 2 . . . . A 6 B3E HD3 . 30498 1 39 . 1 1 6 6 B3E HG3 H 1 1.890 0.000 . 2 . . . . A 6 B3E HG3 . 30498 1 40 . 1 1 7 7 LEU H H 1 8.233 0.000 . 1 . . . . A 7 LEU H . 30498 1 41 . 1 1 7 7 LEU HA H 1 4.213 0.001 . 1 . . . . A 7 LEU HA . 30498 1 42 . 1 1 7 7 LEU HB2 H 1 1.746 0.000 . 2 . . . . A 7 LEU HB2 . 30498 1 43 . 1 1 7 7 LEU HB3 H 1 1.588 0.000 . 2 . . . . A 7 LEU HB3 . 30498 1 44 . 1 1 7 7 LEU HG H 1 1.471 0.001 . 1 . . . . A 7 LEU HG . 30498 1 45 . 1 1 7 7 LEU HD11 H 1 0.758 0.002 . 2 . . . . A 7 LEU HD11 . 30498 1 46 . 1 1 7 7 LEU HD12 H 1 0.758 0.002 . 2 . . . . A 7 LEU HD12 . 30498 1 47 . 1 1 7 7 LEU HD13 H 1 0.758 0.002 . 2 . . . . A 7 LEU HD13 . 30498 1 48 . 1 1 7 7 LEU HD21 H 1 0.788 0.002 . 2 . . . . A 7 LEU HD21 . 30498 1 49 . 1 1 7 7 LEU HD22 H 1 0.788 0.002 . 2 . . . . A 7 LEU HD22 . 30498 1 50 . 1 1 7 7 LEU HD23 H 1 0.788 0.002 . 2 . . . . A 7 LEU HD23 . 30498 1 51 . 1 1 8 8 LYS H H 1 8.076 0.001 . 1 . . . . A 8 LYS H . 30498 1 52 . 1 1 8 8 LYS HA H 1 4.163 0.000 . 1 . . . . A 8 LYS HA . 30498 1 53 . 1 1 8 8 LYS HB2 H 1 1.845 0.000 . 2 . . . . A 8 LYS HB2 . 30498 1 54 . 1 1 8 8 LYS HB3 H 1 1.741 0.000 . 2 . . . . A 8 LYS HB3 . 30498 1 55 . 1 1 8 8 LYS HG2 H 1 1.544 0.000 . 2 . . . . A 8 LYS HG2 . 30498 1 56 . 1 1 8 8 LYS HG3 H 1 1.365 0.000 . 2 . . . . A 8 LYS HG3 . 30498 1 57 . 1 1 8 8 LYS HD2 H 1 1.655 0.000 . 1 . . . . A 8 LYS HD2 . 30498 1 58 . 1 1 8 8 LYS HD3 H 1 1.655 0.000 . 1 . . . . A 8 LYS HD3 . 30498 1 59 . 1 1 8 8 LYS HE2 H 1 2.959 0.000 . 1 . . . . A 8 LYS HE2 . 30498 1 60 . 1 1 8 8 LYS HE3 H 1 2.959 0.000 . 1 . . . . A 8 LYS HE3 . 30498 1 61 . 1 1 9 9 B3K H H 1 7.734 0.001 . 1 . . . . A 9 B3K H . 30498 1 62 . 1 1 9 9 B3K HA1 H 1 2.444 0.001 . 1 . . . . A 9 B3K HA1 . 30498 1 63 . 1 1 9 9 B3K HB H 1 4.125 0.000 . 1 . . . . A 9 B3K HB . 30498 1 64 . 1 1 9 9 B3K HD3 H 1 1.436 0.000 . 1 . . . . A 9 B3K HD3 . 30498 1 65 . 1 1 9 9 B3K HE3 H 1 1.661 0.001 . 1 . . . . A 9 B3K HE3 . 30498 1 66 . 1 1 9 9 B3K HF1 H 1 2.982 0.000 . 1 . . . . A 9 B3K HF1 . 30498 1 67 . 1 1 9 9 B3K HG3 H 1 1.558 0.000 . 1 . . . . A 9 B3K HG3 . 30498 1 68 . 1 1 9 9 B3K HNZ1 H 1 7.542 0.000 . 1 . . . . A 9 B3K HNZ1 . 30498 1 69 . 1 1 10 10 ARG H H 1 8.133 0.001 . 1 . . . . A 10 ARG H . 30498 1 70 . 1 1 10 10 ARG HA H 1 4.151 0.000 . 1 . . . . A 10 ARG HA . 30498 1 71 . 1 1 10 10 ARG HB2 H 1 1.656 0.001 . 2 . . . . A 10 ARG HB2 . 30498 1 72 . 1 1 10 10 ARG HB3 H 1 1.536 0.002 . 2 . . . . A 10 ARG HB3 . 30498 1 73 . 1 1 10 10 ARG HG2 H 1 1.257 0.000 . 2 . . . . A 10 ARG HG2 . 30498 1 74 . 1 1 10 10 ARG HG3 H 1 1.206 0.000 . 2 . . . . A 10 ARG HG3 . 30498 1 75 . 1 1 10 10 ARG HD2 H 1 3.034 0.000 . 2 . . . . A 10 ARG HD2 . 30498 1 76 . 1 1 10 10 ARG HD3 H 1 2.987 0.002 . 2 . . . . A 10 ARG HD3 . 30498 1 77 . 1 1 10 10 ARG HE H 1 7.078 0.000 . 1 . . . . A 10 ARG HE . 30498 1 78 . 1 1 11 11 TYR H H 1 8.283 0.001 . 1 . . . . A 11 TYR H . 30498 1 79 . 1 1 11 11 TYR HA H 1 4.697 0.000 . 1 . . . . A 11 TYR HA . 30498 1 80 . 1 1 11 11 TYR HB2 H 1 3.076 0.000 . 2 . . . . A 11 TYR HB2 . 30498 1 81 . 1 1 11 11 TYR HB3 H 1 2.759 0.000 . 2 . . . . A 11 TYR HB3 . 30498 1 82 . 1 1 11 11 TYR HD1 H 1 7.103 0.001 . 1 . . . . A 11 TYR HD1 . 30498 1 83 . 1 1 11 11 TYR HD2 H 1 7.103 0.001 . 1 . . . . A 11 TYR HD2 . 30498 1 84 . 1 1 11 11 TYR HE1 H 1 6.771 0.001 . 1 . . . . A 11 TYR HE1 . 30498 1 85 . 1 1 11 11 TYR HE2 H 1 6.771 0.001 . 1 . . . . A 11 TYR HE2 . 30498 1 86 . 1 1 12 12 AIB H H 1 7.905 0.000 . 1 . . . . A 12 AIB H . 30498 1 87 . 1 1 12 12 AIB HB11 H 1 1.431 0.000 . 2 . . . . A 12 AIB HB11 . 30498 1 88 . 1 1 12 12 AIB HB21 H 1 1.483 0.000 . 2 . . . . A 12 AIB HB21 . 30498 1 89 . 1 1 13 13 GLY H H 1 8.542 0.000 . 1 . . . . A 13 GLY H . 30498 1 90 . 1 1 13 13 GLY HA2 H 1 4.051 0.001 . 2 . . . . A 13 GLY HA2 . 30498 1 91 . 1 1 13 13 GLY HA3 H 1 3.894 0.001 . 2 . . . . A 13 GLY HA3 . 30498 1 92 . 1 1 14 14 CYS H H 1 8.151 0.000 . 1 . . . . A 14 CYS H . 30498 1 93 . 1 1 14 14 CYS HA H 1 5.131 0.001 . 1 . . . . A 14 CYS HA . 30498 1 94 . 1 1 14 14 CYS HB2 H 1 3.376 0.000 . 2 . . . . A 14 CYS HB2 . 30498 1 95 . 1 1 14 14 CYS HB3 H 1 2.534 0.000 . 2 . . . . A 14 CYS HB3 . 30498 1 96 . 1 1 15 15 GLU H H 1 8.794 0.001 . 1 . . . . A 15 GLU H . 30498 1 97 . 1 1 15 15 GLU HA H 1 5.079 0.002 . 1 . . . . A 15 GLU HA . 30498 1 98 . 1 1 15 15 GLU HB2 H 1 2.160 0.000 . 1 . . . . A 15 GLU HB2 . 30498 1 99 . 1 1 15 15 GLU HB3 H 1 2.160 0.000 . 1 . . . . A 15 GLU HB3 . 30498 1 100 . 1 1 15 15 GLU HG2 H 1 2.530 0.000 . 2 . . . . A 15 GLU HG2 . 30498 1 101 . 1 1 15 15 GLU HG3 H 1 2.445 0.005 . 2 . . . . A 15 GLU HG3 . 30498 1 102 . 1 1 16 16 MVA HA H 1 5.115 0.001 . 1 . . . . A 16 MVA HA . 30498 1 103 . 1 1 16 16 MVA HB H 1 2.173 0.001 . 1 . . . . A 16 MVA HB . 30498 1 104 . 1 1 16 16 MVA HG13 H 1 0.741 0.001 . 2 . . . . A 16 MVA HG13 . 30498 1 105 . 1 1 16 16 MVA HG21 H 1 0.826 0.001 . 2 . . . . A 16 MVA HG21 . 30498 1 106 . 1 1 16 16 MVA HN1 H 1 3.318 0.001 . 1 . . . . A 16 MVA HN1 . 30498 1 107 . 1 1 17 17 ARG H H 1 8.501 0.000 . 1 . . . . A 17 ARG H . 30498 1 108 . 1 1 17 17 ARG HA H 1 4.674 0.001 . 1 . . . . A 17 ARG HA . 30498 1 109 . 1 1 17 17 ARG HB2 H 1 1.859 0.003 . 2 . . . . A 17 ARG HB2 . 30498 1 110 . 1 1 17 17 ARG HB3 H 1 1.739 0.002 . 2 . . . . A 17 ARG HB3 . 30498 1 111 . 1 1 17 17 ARG HG2 H 1 1.612 0.000 . 2 . . . . A 17 ARG HG2 . 30498 1 112 . 1 1 17 17 ARG HG3 H 1 1.560 0.001 . 2 . . . . A 17 ARG HG3 . 30498 1 113 . 1 1 17 17 ARG HD2 H 1 3.137 0.006 . 1 . . . . A 17 ARG HD2 . 30498 1 114 . 1 1 17 17 ARG HD3 H 1 3.137 0.006 . 1 . . . . A 17 ARG HD3 . 30498 1 115 . 1 1 17 17 ARG HE H 1 7.189 0.001 . 1 . . . . A 17 ARG HE . 30498 1 116 . 1 1 18 18 CYS H H 1 8.777 0.000 . 1 . . . . A 18 CYS H . 30498 1 117 . 1 1 18 18 CYS HA H 1 5.056 0.000 . 1 . . . . A 18 CYS HA . 30498 1 118 . 1 1 18 18 CYS HB2 H 1 3.300 0.000 . 2 . . . . A 18 CYS HB2 . 30498 1 119 . 1 1 18 18 CYS HB3 H 1 2.966 0.001 . 2 . . . . A 18 CYS HB3 . 30498 1 120 . 1 1 19 19 ASP H H 1 8.684 0.000 . 1 . . . . A 19 ASP H . 30498 1 121 . 1 1 19 19 ASP HA H 1 5.147 0.002 . 1 . . . . A 19 ASP HA . 30498 1 122 . 1 1 19 19 ASP HB2 H 1 2.760 0.002 . 2 . . . . A 19 ASP HB2 . 30498 1 123 . 1 1 19 19 ASP HB3 H 1 2.556 0.001 . 2 . . . . A 19 ASP HB3 . 30498 1 124 . 1 1 20 20 DPR HA H 1 4.736 0.000 . 1 . . . . A 20 DPR HA . 30498 1 125 . 1 1 20 20 DPR HB2 H 1 1.923 0.001 . 2 . . . . A 20 DPR HB2 . 30498 1 126 . 1 1 20 20 DPR HB3 H 1 2.321 0.001 . 2 . . . . A 20 DPR HB3 . 30498 1 127 . 1 1 20 20 DPR HD2 H 1 3.518 0.002 . 2 . . . . A 20 DPR HD2 . 30498 1 128 . 1 1 20 20 DPR HD3 H 1 3.881 0.002 . 2 . . . . A 20 DPR HD3 . 30498 1 129 . 1 1 20 20 DPR HG2 H 1 2.031 0.001 . 2 . . . . A 20 DPR HG2 . 30498 1 130 . 1 1 20 20 DPR HG3 H 1 2.164 0.003 . 2 . . . . A 20 DPR HG3 . 30498 1 131 . 1 1 21 21 PRO HA H 1 4.543 0.000 . 1 . . . . A 21 PRO HA . 30498 1 132 . 1 1 21 21 PRO HB2 H 1 2.243 0.002 . 1 . . . . A 21 PRO HB2 . 30498 1 133 . 1 1 21 21 PRO HB3 H 1 2.243 0.002 . 1 . . . . A 21 PRO HB3 . 30498 1 134 . 1 1 21 21 PRO HG2 H 1 2.110 0.003 . 2 . . . . A 21 PRO HG2 . 30498 1 135 . 1 1 21 21 PRO HG3 H 1 1.905 0.003 . 2 . . . . A 21 PRO HG3 . 30498 1 136 . 1 1 21 21 PRO HD2 H 1 3.990 0.001 . 2 . . . . A 21 PRO HD2 . 30498 1 137 . 1 1 21 21 PRO HD3 H 1 3.730 0.002 . 2 . . . . A 21 PRO HD3 . 30498 1 138 . 1 1 22 22 ARG H H 1 7.656 0.000 . 1 . . . . A 22 ARG H . 30498 1 139 . 1 1 22 22 ARG HA H 1 4.460 0.001 . 1 . . . . A 22 ARG HA . 30498 1 140 . 1 1 22 22 ARG HB2 H 1 1.878 0.003 . 1 . . . . A 22 ARG HB2 . 30498 1 141 . 1 1 22 22 ARG HB3 H 1 1.878 0.003 . 1 . . . . A 22 ARG HB3 . 30498 1 142 . 1 1 22 22 ARG HG2 H 1 1.605 0.002 . 1 . . . . A 22 ARG HG2 . 30498 1 143 . 1 1 22 22 ARG HG3 H 1 1.605 0.002 . 1 . . . . A 22 ARG HG3 . 30498 1 144 . 1 1 22 22 ARG HD2 H 1 3.233 0.001 . 1 . . . . A 22 ARG HD2 . 30498 1 145 . 1 1 22 22 ARG HD3 H 1 3.233 0.001 . 1 . . . . A 22 ARG HD3 . 30498 1 146 . 1 1 22 22 ARG HE H 1 7.231 0.000 . 1 . . . . A 22 ARG HE . 30498 1 147 . 1 1 23 23 TYR H H 1 8.323 0.000 . 1 . . . . A 23 TYR H . 30498 1 148 . 1 1 23 23 TYR HA H 1 5.125 0.001 . 1 . . . . A 23 TYR HA . 30498 1 149 . 1 1 23 23 TYR HB2 H 1 2.780 0.002 . 1 . . . . A 23 TYR HB2 . 30498 1 150 . 1 1 23 23 TYR HB3 H 1 2.780 0.002 . 1 . . . . A 23 TYR HB3 . 30498 1 151 . 1 1 23 23 TYR HD1 H 1 6.937 0.002 . 1 . . . . A 23 TYR HD1 . 30498 1 152 . 1 1 23 23 TYR HD2 H 1 6.937 0.002 . 1 . . . . A 23 TYR HD2 . 30498 1 153 . 1 1 23 23 TYR HE1 H 1 6.797 0.001 . 1 . . . . A 23 TYR HE1 . 30498 1 154 . 1 1 23 23 TYR HE2 H 1 6.797 0.001 . 1 . . . . A 23 TYR HE2 . 30498 1 155 . 1 1 24 24 GLU H H 1 8.962 0.001 . 1 . . . . A 24 GLU H . 30498 1 156 . 1 1 24 24 GLU HA H 1 5.156 0.006 . 1 . . . . A 24 GLU HA . 30498 1 157 . 1 1 24 24 GLU HB2 H 1 1.968 0.002 . 2 . . . . A 24 GLU HB2 . 30498 1 158 . 1 1 24 24 GLU HB3 H 1 1.894 0.001 . 2 . . . . A 24 GLU HB3 . 30498 1 159 . 1 1 24 24 GLU HG2 H 1 2.322 0.002 . 1 . . . . A 24 GLU HG2 . 30498 1 160 . 1 1 24 24 GLU HG3 H 1 2.322 0.002 . 1 . . . . A 24 GLU HG3 . 30498 1 161 . 1 1 25 25 MVA HA H 1 5.017 0.000 . 1 . . . . A 25 MVA HA . 30498 1 162 . 1 1 25 25 MVA HB H 1 2.160 0.001 . 1 . . . . A 25 MVA HB . 30498 1 163 . 1 1 25 25 MVA HG13 H 1 0.610 0.001 . 2 . . . . A 25 MVA HG13 . 30498 1 164 . 1 1 25 25 MVA HG21 H 1 0.722 0.000 . 2 . . . . A 25 MVA HG21 . 30498 1 165 . 1 1 25 25 MVA HN1 H 1 3.217 0.000 . 1 . . . . A 25 MVA HN1 . 30498 1 166 . 1 1 26 26 HIS H H 1 8.833 0.000 . 1 . . . . A 26 HIS H . 30498 1 167 . 1 1 26 26 HIS HA H 1 5.039 0.000 . 1 . . . . A 26 HIS HA . 30498 1 168 . 1 1 26 26 HIS HB2 H 1 3.305 0.000 . 2 . . . . A 26 HIS HB2 . 30498 1 169 . 1 1 26 26 HIS HB3 H 1 3.121 0.000 . 2 . . . . A 26 HIS HB3 . 30498 1 170 . 1 1 26 26 HIS HD2 H 1 7.218 0.000 . 4 . . . . A 26 HIS HD2 . 30498 1 171 . 1 1 26 26 HIS HE1 H 1 8.645 0.000 . 4 . . . . A 26 HIS HE1 . 30498 1 172 . 1 1 27 27 CYS H H 1 9.142 0.000 . 1 . . . . A 27 CYS H . 30498 1 173 . 1 1 27 27 CYS HA H 1 4.916 0.004 . 1 . . . . A 27 CYS HA . 30498 1 174 . 1 1 27 27 CYS HB2 H 1 3.203 0.003 . 2 . . . . A 27 CYS HB2 . 30498 1 175 . 1 1 27 27 CYS HB3 H 1 2.931 0.001 . 2 . . . . A 27 CYS HB3 . 30498 1 176 . 1 1 28 28 NH2 HN1 H 1 7.183 0.000 . 2 . . . . A 28 NH2 HN1 . 30498 1 177 . 1 1 28 28 NH2 HN2 H 1 7.668 0.001 . 2 . . . . A 28 NH2 HN2 . 30498 1 stop_ save_