data_30983 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30983 _Entry.Title ; Backbone-modified variant of the B domain of Staphylococcal protein A: beta3-residues in helix 3 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-01-14 _Entry.Accession_date 2022-01-14 _Entry.Last_release_date 2022-02-03 _Entry.Original_release_date 2022-02-03 _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 J. Santhouse J. R. . . 30983 2 J. Leung J. M.G. . . 30983 3 L. Chong L. T. . . 30983 4 W. Horne W. S. . . 30983 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DE NOVO PROTEIN' . 30983 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30983 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 427 30983 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 . . 2023-02-24 2022-01-14 update BMRB 'update entry citation' 30983 1 . . 2022-12-20 2022-01-14 original author 'original release' 30983 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7TIR 'BMRB Entry Tracking System' 30983 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30983 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36320921 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Implications of the unfolded state in the folding energetics of heterogeneous-backbone protein mimetics ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Chem Sci.' _Citation.Journal_name_full 'Chemical science' _Citation.Journal_volume 13 _Citation.Journal_issue 40 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-6520 _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 11798 _Citation.Page_last 11806 _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 J. Santhouse J. R. . . 30983 1 2 J. Leung J. M.G. . . 30983 1 3 L. Chong L. T. . . 30983 1 4 W. Horne W. S. . . 30983 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30983 _Assembly.ID 1 _Assembly.Name 'Immunoglobulin G binding protein A' _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 . . . . . . 30983 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30983 _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 ; ADNKFNKEQQNAFYEILHLP NLNEEQRNAFIQSLKDDPSQ SAXLLAXAKXLNDXQAPKX ; _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 59 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment 'B domain, residues 185-242' _Entity.Mutation G29A _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6673.370 _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 . ALA . 30983 1 2 . ASP . 30983 1 3 . ASN . 30983 1 4 . LYS . 30983 1 5 . PHE . 30983 1 6 . ASN . 30983 1 7 . LYS . 30983 1 8 . GLU . 30983 1 9 . GLN . 30983 1 10 . GLN . 30983 1 11 . ASN . 30983 1 12 . ALA . 30983 1 13 . PHE . 30983 1 14 . TYR . 30983 1 15 . GLU . 30983 1 16 . ILE . 30983 1 17 . LEU . 30983 1 18 . HIS . 30983 1 19 . LEU . 30983 1 20 . PRO . 30983 1 21 . ASN . 30983 1 22 . LEU . 30983 1 23 . ASN . 30983 1 24 . GLU . 30983 1 25 . GLU . 30983 1 26 . GLN . 30983 1 27 . ARG . 30983 1 28 . ASN . 30983 1 29 . ALA . 30983 1 30 . PHE . 30983 1 31 . ILE . 30983 1 32 . GLN . 30983 1 33 . SER . 30983 1 34 . LEU . 30983 1 35 . LYS . 30983 1 36 . ASP . 30983 1 37 . ASP . 30983 1 38 . PRO . 30983 1 39 . SER . 30983 1 40 . GLN . 30983 1 41 . SER . 30983 1 42 . ALA . 30983 1 43 . B3X . 30983 1 44 . LEU . 30983 1 45 . LEU . 30983 1 46 . ALA . 30983 1 47 . B3E . 30983 1 48 . ALA . 30983 1 49 . LYS . 30983 1 50 . B3K . 30983 1 51 . LEU . 30983 1 52 . ASN . 30983 1 53 . ASP . 30983 1 54 . B3A . 30983 1 55 . GLN . 30983 1 56 . ALA . 30983 1 57 . PRO . 30983 1 58 . LYS . 30983 1 59 . NH2 . 30983 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 . ALA 1 1 30983 1 . ASP 2 2 30983 1 . ASN 3 3 30983 1 . LYS 4 4 30983 1 . PHE 5 5 30983 1 . ASN 6 6 30983 1 . LYS 7 7 30983 1 . GLU 8 8 30983 1 . GLN 9 9 30983 1 . GLN 10 10 30983 1 . ASN 11 11 30983 1 . ALA 12 12 30983 1 . PHE 13 13 30983 1 . TYR 14 14 30983 1 . GLU 15 15 30983 1 . ILE 16 16 30983 1 . LEU 17 17 30983 1 . HIS 18 18 30983 1 . LEU 19 19 30983 1 . PRO 20 20 30983 1 . ASN 21 21 30983 1 . LEU 22 22 30983 1 . ASN 23 23 30983 1 . GLU 24 24 30983 1 . GLU 25 25 30983 1 . GLN 26 26 30983 1 . ARG 27 27 30983 1 . ASN 28 28 30983 1 . ALA 29 29 30983 1 . PHE 30 30 30983 1 . ILE 31 31 30983 1 . GLN 32 32 30983 1 . SER 33 33 30983 1 . LEU 34 34 30983 1 . LYS 35 35 30983 1 . ASP 36 36 30983 1 . ASP 37 37 30983 1 . PRO 38 38 30983 1 . SER 39 39 30983 1 . GLN 40 40 30983 1 . SER 41 41 30983 1 . ALA 42 42 30983 1 . B3X 43 43 30983 1 . LEU 44 44 30983 1 . LEU 45 45 30983 1 . ALA 46 46 30983 1 . B3E 47 47 30983 1 . ALA 48 48 30983 1 . LYS 49 49 30983 1 . B3K 50 50 30983 1 . LEU 51 51 30983 1 . ASN 52 52 30983 1 . ASP 53 53 30983 1 . B3A 54 54 30983 1 . GLN 55 55 30983 1 . ALA 56 56 30983 1 . PRO 57 57 30983 1 . LYS 58 58 30983 1 . NH2 59 59 30983 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 30983 _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 . 1280 organism . 'Staphylococcus aureus' 'Staphylococcus aureus' . . Bacteria . Staphylococcus aureus . . . . . . . . . . . . . 30983 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 30983 _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' . . . . . . . . . . . . . . . . 30983 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_B3A _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_B3A _Chem_comp.Entry_ID 30983 _Chem_comp.ID B3A _Chem_comp.Provenance PDB _Chem_comp.Name '(3S)-3-AMINOBUTANOIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code B3A _Chem_comp.PDB_code B3A _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 B3A _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/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID 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 '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 CC(CC(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 30983 B3A C[C@@H](CC(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30983 B3A C[C@H](N)CC(O)=O SMILES_CANONICAL CACTVS 3.341 30983 B3A C[CH](N)CC(O)=O SMILES CACTVS 3.341 30983 B3A InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 InChI InChI 1.03 30983 B3A O=C(O)CC(N)C SMILES ACDLabs 10.04 30983 B3A OQEBBZSWEGYTPG-VKHMYHEASA-N InChIKey InChI 1.03 30983 B3A 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-aminobutanoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 30983 B3A '(3S)-3-aminobutanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30983 B3A 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 CG CG CG CG . C . . N 0 . . . 1 N N . . . . -6.514 . -7.393 . 24.068 . 0.110 -0.393 -1.017 1 . 30983 B3A CB CB CB CB . C . . S 0 . . . 1 N N . . . . -5.387 . -6.741 . 24.901 . 1.582 -0.618 -1.361 2 . 30983 B3A N N N N . N . . N 0 . . . 1 N N . . . . -4.893 . -5.572 . 24.222 . 2.301 0.647 -1.199 3 . 30983 B3A CA CA CA CA . C . . N 0 . . . 1 N N . . . . -4.317 . -7.770 . 25.001 . 1.770 -1.118 -2.795 4 . 30983 B3A C C C C . C . . N 0 . . . 1 N N . . . . -3.330 . -7.500 . 26.113 . 1.075 -2.440 -3.019 5 . 30983 B3A O O O O . O . . N 0 . . . 1 N N . . . . -3.662 . -7.599 . 27.283 . 1.346 -3.464 -2.406 6 . 30983 B3A OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . -2.106 . -7.158 . 25.750 . 0.097 -2.371 -3.955 7 . 30983 B3A HG1 HG1 HG1 1HG . H . . N 0 . . . 1 N N . . . . -7.398 . -7.548 . 24.704 . -0.359 0.319 -1.706 8 . 30983 B3A HG2 HG2 HG2 2HG . H . . N 0 . . . 1 N N . . . . -6.778 . -6.733 . 23.228 . 0.000 -0.000 0.000 9 . 30983 B3A HG3 HG3 HG3 3HG . H . . N 0 . . . 1 N N . . . . -6.168 . -8.362 . 23.679 . -0.453 -1.330 -1.065 10 . 30983 B3A HB HB HB HB . H . . N 0 . . . 1 N N . . . . -5.738 . -6.424 . 25.894 . 1.998 -1.348 -0.656 11 . 30983 B3A H H H 1HN . H . . N 0 . . . 1 N N . . . . -4.778 . -4.827 . 24.880 . 3.142 0.640 -0.666 12 . 30983 B3A H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . -4.012 . -5.781 . 23.798 . 1.827 1.486 -1.447 13 . 30983 B3A HA1 HA1 HA1 1HA . H . . N 0 . . . 1 N N . . . . -4.793 . -8.743 . 25.192 . 2.832 -1.287 -3.015 14 . 30983 B3A HA2 HA2 HA2 2HA . H . . N 0 . . . 1 N N . . . . -3.757 . -7.754 . 24.054 . 1.430 -0.379 -3.530 15 . 30983 B3A HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . -1.574 . -7.015 . 26.524 . -0.393 -3.205 -4.118 16 . 30983 B3A 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 CG CB N N 1 . 30983 B3A 2 . SING CG HG1 N N 2 . 30983 B3A 3 . SING CG HG2 N N 3 . 30983 B3A 4 . SING CG HG3 N N 4 . 30983 B3A 5 . SING CB N N N 5 . 30983 B3A 6 . SING CB CA N N 6 . 30983 B3A 7 . SING CB HB N N 7 . 30983 B3A 8 . SING N H N N 8 . 30983 B3A 9 . SING N H2 N N 9 . 30983 B3A 10 . SING CA C N N 10 . 30983 B3A 11 . SING CA HA1 N N 11 . 30983 B3A 12 . SING CA HA2 N N 12 . 30983 B3A 13 . SING C OXT N N 13 . 30983 B3A 14 . DOUB C O N N 14 . 30983 B3A 15 . SING OXT HXT N N 15 . 30983 B3A stop_ save_ save_chem_comp_B3E _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_B3E _Chem_comp.Entry_ID 30983 _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 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 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 no _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 30983 B3E C(CC(=O)O)[C@@H](CC(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30983 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 30983 B3E N[C@@H](CCC(O)=O)CC(O)=O SMILES_CANONICAL CACTVS 3.341 30983 B3E N[CH](CCC(O)=O)CC(O)=O SMILES CACTVS 3.341 30983 B3E O=C(O)CCC(N)CC(=O)O SMILES ACDLabs 10.04 30983 B3E XABCFXXGZPWJQP-BYPYZUCNSA-N InChIKey InChI 1.03 30983 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 30983 B3E '(3S)-3-aminohexanedioic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30983 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 N N . . . . -3.923 . -5.219 . 3.478 . 1.125 -1.960 0.018 1 . 30983 B3E CB CB CB CB . C . . S 0 . . . 1 N N . . . . -3.635 . -6.488 . 4.152 . 0.951 -3.339 0.484 2 . 30983 B3E CG CG CG CG . C . . N 0 . . . 1 N N . . . . -4.245 . -7.630 . 3.355 . -0.437 -3.867 0.064 3 . 30983 B3E CD CD CD CD . C . . N 0 . . . 1 N N . . . . -5.158 . -8.465 . 4.254 . -1.615 -3.035 0.586 4 . 30983 B3E CE CE CE CE . C . . N 0 . . . 1 N N . . . . -6.560 . -8.661 . 3.678 . -2.962 -3.617 0.219 5 . 30983 B3E OF2 OF2 OF2 OF2 . O . . N 0 . . . 1 N N . . . . -6.699 . -8.336 . 2.482 . -3.144 -4.607 -0.476 6 . 30983 B3E OF1 OF1 OF1 OF1 . O . . N 0 . . . 1 N N . . . . -7.497 . -9.153 . 4.407 . -3.978 -2.912 0.783 7 . 30983 B3E CA CA CA CA . C . . N 0 . . . 1 N N . . . . -2.148 . -6.708 . 4.216 . 2.081 -4.205 -0.091 8 . 30983 B3E C C C C . C . . N 0 . . . 1 N N . . . . -1.505 . -6.023 . 5.372 . 2.014 -5.633 0.387 9 . 30983 B3E O O O O . O . . N 0 . . . 1 N N . . . . -1.810 . -6.392 . 6.483 . 1.521 -5.989 1.448 10 . 30983 B3E OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . -0.614 . -5.064 . 5.099 . 2.583 -6.478 -0.507 11 . 30983 B3E H H H 1HN . H . . N 0 . . . 1 N N . . . . -3.989 . -4.488 . 4.157 . 1.909 -1.451 0.356 12 . 30983 B3E H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . -3.188 . -5.010 . 2.833 . 0.358 -1.528 -0.445 13 . 30983 B3E HB HB HB HB . H . . N 0 . . . 1 N N . . . . -4.056 . -6.454 . 5.168 . 1.021 -3.334 1.578 14 . 30983 B3E HG2 HG2 HG2 1HG . H . . N 0 . . . 1 N N . . . . -4.833 . -7.218 . 2.521 . -0.498 -3.917 -1.030 15 . 30983 B3E HG3 HG3 HG3 2HG . H . . N 0 . . . 1 N N . . . . -3.439 . -8.269 . 2.964 . -0.557 -4.897 0.426 16 . 30983 B3E HD2 HD2 HD2 1HD . H . . N 0 . . . 1 N N . . . . -4.699 . -9.456 . 4.385 . -1.554 -2.008 0.213 17 . 30983 B3E HD3 HD3 HD3 2HD . H . . N 0 . . . 1 N N . . . . -5.267 . -7.922 . 5.204 . -1.565 -3.007 1.681 18 . 30983 B3E HOF1 HOF1 HOF1 HOF1 . H . . N 0 . . . 0 N N . . . . -8.293 . -9.225 . 3.894 . -4.877 -3.256 0.593 19 . 30983 B3E HA1 HA1 HA1 1HA . H . . N 0 . . . 1 N N . . . . -1.963 . -7.788 . 4.309 . 2.048 -4.228 -1.188 20 . 30983 B3E HA2 HA2 HA2 2HA . H . . N 0 . . . 1 N N . . . . -1.712 . -6.286 . 3.298 . 3.064 -3.799 0.180 21 . 30983 B3E HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . -0.260 . -4.720 . 5.911 . 2.551 -7.410 -0.201 22 . 30983 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 N N 1 . 30983 B3E 2 . SING N H N N 2 . 30983 B3E 3 . SING N H2 N N 3 . 30983 B3E 4 . SING CB CG N N 4 . 30983 B3E 5 . SING CB CA N N 5 . 30983 B3E 6 . SING CB HB N N 6 . 30983 B3E 7 . SING CG CD N N 7 . 30983 B3E 8 . SING CG HG2 N N 8 . 30983 B3E 9 . SING CG HG3 N N 9 . 30983 B3E 10 . SING CD CE N N 10 . 30983 B3E 11 . SING CD HD2 N N 11 . 30983 B3E 12 . SING CD HD3 N N 12 . 30983 B3E 13 . DOUB CE OF2 N N 13 . 30983 B3E 14 . SING CE OF1 N N 14 . 30983 B3E 15 . SING OF1 HOF1 N N 15 . 30983 B3E 16 . SING CA C N N 16 . 30983 B3E 17 . SING CA HA1 N N 17 . 30983 B3E 18 . SING CA HA2 N N 18 . 30983 B3E 19 . SING C OXT N N 19 . 30983 B3E 20 . DOUB C O N N 20 . 30983 B3E 21 . SING OXT HXT N N 21 . 30983 B3E stop_ save_ save_chem_comp_B3K _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_B3K _Chem_comp.Entry_ID 30983 _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 30983 B3K C(CCN)C[C@@H](CC(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30983 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 30983 B3K NCCCC[C@H](N)CC(O)=O SMILES_CANONICAL CACTVS 3.341 30983 B3K NCCCC[CH](N)CC(O)=O SMILES CACTVS 3.341 30983 B3K O=C(O)CC(N)CCCCN SMILES ACDLabs 10.04 30983 B3K PJDINCOFOROBQW-LURJTMIESA-N InChIKey InChI 1.03 30983 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 30983 B3K '(3S)-3,7-diaminoheptanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30983 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 . 30983 B3K CB CB CB CB . C . . S 0 . . . 1 N N . . . . -4.334 . -8.529 . 30.560 . 0.720 -2.031 -0.275 2 . 30983 B3K CG CG CG CG . C . . N 0 . . . 1 N N . . . . -4.810 . -9.671 . 29.699 . 2.199 -1.706 -0.570 3 . 30983 B3K CD CD CD CD . C . . N 0 . . . 1 N N . . . . -6.288 . -9.600 . 29.401 . 3.214 -2.740 -0.063 4 . 30983 B3K CE CE CE CE . C . . N 0 . . . 1 N N . . . . -6.541 . -9.873 . 27.927 . 4.670 -2.338 -0.313 5 . 30983 B3K CF CF CF CF . C . . N 0 . . . 1 N N . . . . -6.958 . -11.287 . 27.644 . 5.633 -3.392 0.233 6 . 30983 B3K NZ NZ NZ NZ . N . . N 0 . . . 1 N N . . . . -7.572 . -11.356 . 26.331 . 7.013 -3.002 -0.031 7 . 30983 B3K CA CA CA CA . C . . N 0 . . . 1 N N . . . . -2.864 . -8.813 . 30.822 . -0.211 -0.910 -0.769 8 . 30983 B3K C C C C . C . . N 0 . . . 1 N N . . . . -2.336 . -8.086 . 32.051 . 0.063 0.418 -0.101 9 . 30983 B3K O O O O . O . . N 0 . . . 1 N N . . . . -2.663 . -8.462 . 33.167 . 0.516 0.579 1.022 10 . 30983 B3K OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . -1.525 . -7.056 . 31.828 . -0.232 1.437 -0.948 11 . 30983 B3K H H H 1HN . H . . N 0 . . . 1 N N . . . . -4.706 . -6.536 . 30.570 . 0.329 -3.300 -1.928 12 . 30983 B3K H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . -3.907 . -7.049 . 29.241 . -0.061 -4.000 -0.374 13 . 30983 B3K HB HB HB HB . H . . N 0 . . . 1 N N . . . . -4.838 . -8.438 . 31.533 . 0.582 -2.160 0.804 14 . 30983 B3K HG2 HG2 HG2 1HG . H . . N 0 . . . 1 N N . . . . -4.608 . -10.613 . 30.229 . 2.341 -1.588 -1.651 15 . 30983 B3K HG3 HG3 HG3 2HG . H . . N 0 . . . 1 N N . . . . -4.273 . -9.613 . 28.741 . 2.454 -0.735 -0.124 16 . 30983 B3K HD2 HD2 HD2 1HD . H . . N 0 . . . 1 N N . . . . -6.660 . -8.596 . 29.652 . 3.017 -3.719 -0.517 17 . 30983 B3K HD3 HD3 HD3 2HD . H . . N 0 . . . 1 N N . . . . -6.812 . -10.358 . 30.002 . 3.058 -2.864 1.016 18 . 30983 B3K HE2 HE2 HE2 1HE . H . . N 0 . . . 1 N N . . . . -5.610 . -9.673 . 27.377 . 4.845 -2.212 -1.387 19 . 30983 B3K HE3 HE3 HE3 2HE . H . . N 0 . . . 1 N N . . . . -7.368 . -9.220 . 27.611 . 4.869 -1.370 0.165 20 . 30983 B3K HF1 HF1 HF1 1HF . H . . N 0 . . . 1 N N . . . . -7.681 . -11.615 . 28.405 . 5.491 -3.514 1.312 21 . 30983 B3K HF2 HF2 HF2 2HF . H . . N 0 . . . 1 N N . . . . -6.075 . -11.942 . 27.671 . 5.439 -4.360 -0.242 22 . 30983 B3K HNZ1 HNZ1 HNZ1 1HNZ . H . . N 0 . . . 0 N N . . . . -8.567 . -11.372 . 26.428 . 7.477 -2.427 0.640 23 . 30983 B3K HNZ2 HNZ2 HNZ2 2HNZ . H . . N 0 . . . 0 N N . . . . -7.302 . -10.556 . 25.795 . 7.376 -3.145 -0.950 24 . 30983 B3K HA1 HA1 HA1 1HA . H . . N 0 . . . 1 N N . . . . -2.742 . -9.895 . 30.979 . -0.078 -0.751 -1.846 25 . 30983 B3K HA2 HA2 HA2 2HA . H . . N 0 . . . 1 N N . . . . -2.294 . -8.456 . 29.952 . -1.257 -1.188 -0.590 26 . 30983 B3K HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . -1.256 . -6.679 . 32.657 . -0.037 2.312 -0.548 27 . 30983 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 . 30983 B3K 2 . SING N H N N 2 . 30983 B3K 3 . SING N H2 N N 3 . 30983 B3K 4 . SING CB CG N N 4 . 30983 B3K 5 . SING CB CA N N 5 . 30983 B3K 6 . SING CB HB N N 6 . 30983 B3K 7 . SING CG CD N N 7 . 30983 B3K 8 . SING CG HG2 N N 8 . 30983 B3K 9 . SING CG HG3 N N 9 . 30983 B3K 10 . SING CD CE N N 10 . 30983 B3K 11 . SING CD HD2 N N 11 . 30983 B3K 12 . SING CD HD3 N N 12 . 30983 B3K 13 . SING CE CF N N 13 . 30983 B3K 14 . SING CE HE2 N N 14 . 30983 B3K 15 . SING CE HE3 N N 15 . 30983 B3K 16 . SING CF NZ N N 16 . 30983 B3K 17 . SING CF HF1 N N 17 . 30983 B3K 18 . SING CF HF2 N N 18 . 30983 B3K 19 . SING NZ HNZ1 N N 19 . 30983 B3K 20 . SING NZ HNZ2 N N 20 . 30983 B3K 21 . SING CA C N N 21 . 30983 B3K 22 . SING CA HA1 N N 22 . 30983 B3K 23 . SING CA HA2 N N 23 . 30983 B3K 24 . SING C OXT N N 24 . 30983 B3K 25 . DOUB C O N N 25 . 30983 B3K 26 . SING OXT HXT N N 26 . 30983 B3K stop_ save_ save_chem_comp_B3X _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_B3X _Chem_comp.Entry_ID 30983 _Chem_comp.ID B3X _Chem_comp.Provenance PDB _Chem_comp.Name '(3S)-3,5-DIAMINO-5-OXOPENTANOIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code B3X _Chem_comp.PDB_code B3X _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code N _Chem_comp.Three_letter_code B3X _Chem_comp.Number_atoms_all 20 _Chem_comp.Number_atoms_nh 10 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H10N2O3/c6-3(1-4(7)8)2-5(9)10/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID ASN _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H10 N2 O3' _Chem_comp.Formula_weight 146.144 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details 'OpenEye/OEToolkits V1.4.2' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(C(CC(=O)O)N)C(=O)N SMILES 'OpenEye OEToolkits' 1.5.0 30983 B3X C([C@@H](CC(=O)O)N)C(=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30983 B3X InChI=1S/C5H10N2O3/c6-3(1-4(7)8)2-5(9)10/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 InChI InChI 1.03 30983 B3X N[C@@H](CC(N)=O)CC(O)=O SMILES_CANONICAL CACTVS 3.341 30983 B3X N[CH](CC(N)=O)CC(O)=O SMILES CACTVS 3.341 30983 B3X O=C(N)CC(N)CC(=O)O SMILES ACDLabs 10.04 30983 B3X XOYSDPUJMJWCBH-VKHMYHEASA-N InChIKey InChI 1.03 30983 B3X stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(3S)-3,5-diamino-5-oxo-pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30983 B3X '(3S)-3,5-diamino-5-oxopentanoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 30983 B3X stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID OE1 OE1 OE1 OE1 . O . . N 0 . . . 1 N N . . . . -5.125 . -9.871 . 19.976 . -1.020 -2.900 0.220 1 . 30983 B3X CD CD CD CD . C . . N 0 . . . 1 N N . . . . -4.304 . -9.526 . 19.167 . -0.885 -1.746 -0.176 2 . 30983 B3X NE2 NE2 NE2 NE2 . N . . N 0 . . . 1 N N . . . . -4.581 . -9.434 . 17.854 . -1.904 -1.009 -0.737 3 . 30983 B3X CG CG CG CG . C . . N 0 . . . 1 N N . . . . -2.897 . -9.234 . 19.649 . 0.436 -0.995 -0.152 4 . 30983 B3X CB CB CB CB . C . . S 0 . . . 1 N N . . . . -2.801 . -7.909 . 20.465 . 1.343 -1.371 1.031 5 . 30983 B3X N N N N . N . . N 0 . . . 1 N N . . . . -3.455 . -6.848 . 19.718 . 0.607 -1.105 2.273 6 . 30983 B3X CA CA CA CA . C . . N 0 . . . 1 N N . . . . -1.352 . -7.543 . 20.669 . 2.637 -0.544 1.073 7 . 30983 B3X C C C C . C . . N 0 . . . 1 N N . . . . -1.154 . -6.646 . 21.864 . 3.516 -0.777 -0.130 8 . 30983 B3X O O O O . O . . N 0 . . . 1 N N . . . . -1.300 . -7.114 . 22.989 . 3.628 -1.860 -0.692 9 . 30983 B3X OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . -0.828 . -5.391 . 21.624 . 4.190 0.333 -0.518 10 . 30983 B3X HE21 HE21 HE21 1HE2 . H . . N 0 . . . 0 N N . . . . -3.742 . -9.166 . 17.380 . -1.719 -0.066 -1.065 11 . 30983 B3X HE22 HE22 HE22 2HE2 . H . . N 0 . . . 0 N N . . . . -5.469 . -9.603 . 17.427 . -2.838 -1.396 -0.828 12 . 30983 B3X HG3 HG3 HG3 1HG . H . . N 0 . . . 1 N N . . . . -2.572 . -10.063 . 20.295 . 0.928 -1.247 -1.102 13 . 30983 B3X HG2 HG2 HG2 2HG . H . . N 0 . . . 1 N N . . . . -2.257 . -9.126 . 18.761 . 0.250 0.086 -0.165 14 . 30983 B3X HB HB HB HB . H . . N 0 . . . 1 N N . . . . -3.287 . -8.042 . 21.443 . 1.587 -2.439 0.999 15 . 30983 B3X H H H 1HN . H . . N 0 . . . 1 N N . . . . -3.605 . -6.062 . 20.317 . -0.091 -1.758 2.544 16 . 30983 B3X H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . -2.876 . -6.576 . 18.950 . 0.691 -0.200 2.675 17 . 30983 B3X HA1 HA1 HA1 1HA . H . . N 0 . . . 1 N N . . . . -0.776 . -8.467 . 20.825 . 3.198 -0.726 1.998 18 . 30983 B3X HA2 HA2 HA2 2HA . H . . N 0 . . . 1 N N . . . . -1.011 . -6.999 . 19.776 . 2.411 0.531 1.076 19 . 30983 B3X HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . -0.729 . -4.926 . 22.447 . 4.784 0.221 -1.289 20 . 30983 B3X stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB OE1 CD N N 1 . 30983 B3X 2 . SING CD NE2 N N 2 . 30983 B3X 3 . SING CD CG N N 3 . 30983 B3X 4 . SING NE2 HE21 N N 4 . 30983 B3X 5 . SING NE2 HE22 N N 5 . 30983 B3X 6 . SING CG CB N N 6 . 30983 B3X 7 . SING CG HG3 N N 7 . 30983 B3X 8 . SING CG HG2 N N 8 . 30983 B3X 9 . SING CB N N N 9 . 30983 B3X 10 . SING CB CA N N 10 . 30983 B3X 11 . SING CB HB N N 11 . 30983 B3X 12 . SING N H N N 12 . 30983 B3X 13 . SING N H2 N N 13 . 30983 B3X 14 . SING CA C N N 14 . 30983 B3X 15 . SING CA HA1 N N 15 . 30983 B3X 16 . SING CA HA2 N N 16 . 30983 B3X 17 . SING C OXT N N 17 . 30983 B3X 18 . DOUB C O N N 18 . 30983 B3X 19 . SING OXT HXT N N 19 . 30983 B3X stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 30983 _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 30983 NH2 N SMILES ACDLabs 10.04 30983 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 30983 NH2 [NH2] SMILES CACTVS 3.341 30983 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 30983 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 30983 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30983 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 30983 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 . 30983 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 30983 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 30983 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 . 30983 NH2 2 . SING N HN2 N N 2 . 30983 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30983 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.9 mM B Domain of Staphylococcal protein A: beta3-N43, beta3-E47, beta3-K50, beta3-A54, 0.2 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 'B Domain of Staphylococcal protein A: beta3-N43, beta3-E47, beta3-K50, beta3-A54' 'natural abundance' . . 1 $entity_1 . . 0.9 . . mM . . . . 30983 1 2 DSS 'natural abundance' . . . . . . 0.2 . . mM . . . . 30983 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 30983 _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 30983 1 pH 5 . pH* 30983 1 pressure 1 . atm 30983 1 temperature 283 . K 30983 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30983 _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' . . 30983 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 30983 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30983 _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' . . 30983 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 30983 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30983 _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" . . 30983 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30983 3 'structure calculation' . 30983 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 30983 _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 30983 _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 . . . 30983 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 30983 _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 . . . . . . . . . . . . . . . . . 30983 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30983 1 3 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30983 1 4 '2D DQF-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30983 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 30983 _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 . . . . . 30983 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 30983 _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' . . . 30983 1 2 '2D 1H-1H NOESY' . . . 30983 1 3 '2D 1H-1H COSY' . . . 30983 1 4 '2D DQF-COSY' . . . 30983 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 ALA HA H 1 4.095 0.000 . 1 . . . . A 1 ALA HA . 30983 1 2 . 1 . 1 1 1 ALA HB1 H 1 1.529 0.000 . 1 . . . . A 1 ALA HB1 . 30983 1 3 . 1 . 1 1 1 ALA HB2 H 1 1.529 0.000 . 1 . . . . A 1 ALA HB2 . 30983 1 4 . 1 . 1 1 1 ALA HB3 H 1 1.529 0.000 . 1 . . . . A 1 ALA HB3 . 30983 1 5 . 1 . 1 2 2 ASP H H 1 8.788 0.001 . 1 . . . . A 2 ASP H . 30983 1 6 . 1 . 1 2 2 ASP HA H 1 4.633 0.001 . 1 . . . . A 2 ASP HA . 30983 1 7 . 1 . 1 2 2 ASP HB2 H 1 2.583 0.001 . 2 . . . . A 2 ASP HB2 . 30983 1 8 . 1 . 1 2 2 ASP HB3 H 1 2.708 0.002 . 2 . . . . A 2 ASP HB3 . 30983 1 9 . 1 . 1 3 3 ASN H H 1 8.584 0.000 . 1 . . . . A 3 ASN H . 30983 1 10 . 1 . 1 3 3 ASN HA H 1 4.588 0.000 . 1 . . . . A 3 ASN HA . 30983 1 11 . 1 . 1 3 3 ASN HB2 H 1 2.577 0.000 . 1 . . . . A 3 ASN HB2 . 30983 1 12 . 1 . 1 3 3 ASN HB3 H 1 2.577 0.000 . 1 . . . . A 3 ASN HB3 . 30983 1 13 . 1 . 1 3 3 ASN HD21 H 1 6.971 0.000 . 2 . . . . A 3 ASN HD21 . 30983 1 14 . 1 . 1 3 3 ASN HD22 H 1 7.624 0.000 . 2 . . . . A 3 ASN HD22 . 30983 1 15 . 1 . 1 4 4 LYS H H 1 8.414 0.001 . 1 . . . . A 4 LYS H . 30983 1 16 . 1 . 1 4 4 LYS HA H 1 4.166 0.000 . 1 . . . . A 4 LYS HA . 30983 1 17 . 1 . 1 4 4 LYS HB2 H 1 1.654 0.000 . 2 . . . . A 4 LYS HB2 . 30983 1 18 . 1 . 1 4 4 LYS HB3 H 1 1.689 0.000 . 2 . . . . A 4 LYS HB3 . 30983 1 19 . 1 . 1 4 4 LYS HG2 H 1 1.250 0.001 . 1 . . . . A 4 LYS HG2 . 30983 1 20 . 1 . 1 4 4 LYS HG3 H 1 1.250 0.001 . 1 . . . . A 4 LYS HG3 . 30983 1 21 . 1 . 1 4 4 LYS HD2 H 1 1.608 0.000 . 1 . . . . A 4 LYS HD2 . 30983 1 22 . 1 . 1 4 4 LYS HD3 H 1 1.608 0.000 . 1 . . . . A 4 LYS HD3 . 30983 1 23 . 1 . 1 4 4 LYS HE2 H 1 2.944 0.001 . 1 . . . . A 4 LYS HE2 . 30983 1 24 . 1 . 1 4 4 LYS HE3 H 1 2.944 0.001 . 1 . . . . A 4 LYS HE3 . 30983 1 25 . 1 . 1 5 5 PHE H H 1 8.285 0.002 . 1 . . . . A 5 PHE H . 30983 1 26 . 1 . 1 5 5 PHE HA H 1 4.973 0.000 . 1 . . . . A 5 PHE HA . 30983 1 27 . 1 . 1 5 5 PHE HB2 H 1 3.010 0.000 . 2 . . . . A 5 PHE HB2 . 30983 1 28 . 1 . 1 5 5 PHE HB3 H 1 3.328 0.002 . 2 . . . . A 5 PHE HB3 . 30983 1 29 . 1 . 1 5 5 PHE HD1 H 1 7.170 0.000 . 1 . . . . A 5 PHE HD1 . 30983 1 30 . 1 . 1 5 5 PHE HD2 H 1 7.170 0.000 . 1 . . . . A 5 PHE HD2 . 30983 1 31 . 1 . 1 5 5 PHE HE1 H 1 7.106 0.000 . 1 . . . . A 5 PHE HE1 . 30983 1 32 . 1 . 1 5 5 PHE HE2 H 1 7.106 0.000 . 1 . . . . A 5 PHE HE2 . 30983 1 33 . 1 . 1 6 6 ASN H H 1 8.535 0.000 . 1 . . . . A 6 ASN H . 30983 1 34 . 1 . 1 6 6 ASN HA H 1 4.702 0.001 . 1 . . . . A 6 ASN HA . 30983 1 35 . 1 . 1 6 6 ASN HB2 H 1 2.950 0.000 . 2 . . . . A 6 ASN HB2 . 30983 1 36 . 1 . 1 6 6 ASN HB3 H 1 3.236 0.000 . 2 . . . . A 6 ASN HB3 . 30983 1 37 . 1 . 1 6 6 ASN HD21 H 1 7.012 0.000 . 2 . . . . A 6 ASN HD21 . 30983 1 38 . 1 . 1 6 6 ASN HD22 H 1 7.644 0.000 . 2 . . . . A 6 ASN HD22 . 30983 1 39 . 1 . 1 7 7 LYS H H 1 8.484 0.000 . 1 . . . . A 7 LYS H . 30983 1 40 . 1 . 1 7 7 LYS HA H 1 3.992 0.000 . 1 . . . . A 7 LYS HA . 30983 1 41 . 1 . 1 7 7 LYS HB2 H 1 1.826 0.000 . 2 . . . . A 7 LYS HB2 . 30983 1 42 . 1 . 1 7 7 LYS HB3 H 1 1.884 0.000 . 2 . . . . A 7 LYS HB3 . 30983 1 43 . 1 . 1 7 7 LYS HG2 H 1 1.435 0.000 . 2 . . . . A 7 LYS HG2 . 30983 1 44 . 1 . 1 7 7 LYS HG3 H 1 1.510 0.000 . 2 . . . . A 7 LYS HG3 . 30983 1 45 . 1 . 1 7 7 LYS HD2 H 1 1.716 0.000 . 1 . . . . A 7 LYS HD2 . 30983 1 46 . 1 . 1 7 7 LYS HD3 H 1 1.716 0.000 . 1 . . . . A 7 LYS HD3 . 30983 1 47 . 1 . 1 7 7 LYS HE2 H 1 3.011 0.000 . 1 . . . . A 7 LYS HE2 . 30983 1 48 . 1 . 1 7 7 LYS HE3 H 1 3.011 0.000 . 1 . . . . A 7 LYS HE3 . 30983 1 49 . 1 . 1 8 8 GLU H H 1 8.391 0.000 . 1 . . . . A 8 GLU H . 30983 1 50 . 1 . 1 8 8 GLU HA H 1 4.110 0.001 . 1 . . . . A 8 GLU HA . 30983 1 51 . 1 . 1 8 8 GLU HB2 H 1 2.069 0.000 . 2 . . . . A 8 GLU HB2 . 30983 1 52 . 1 . 1 8 8 GLU HB3 H 1 2.162 0.000 . 2 . . . . A 8 GLU HB3 . 30983 1 53 . 1 . 1 8 8 GLU HG2 H 1 2.374 0.000 . 1 . . . . A 8 GLU HG2 . 30983 1 54 . 1 . 1 8 8 GLU HG3 H 1 2.374 0.000 . 1 . . . . A 8 GLU HG3 . 30983 1 55 . 1 . 1 9 9 GLN H H 1 8.630 0.000 . 1 . . . . A 9 GLN H . 30983 1 56 . 1 . 1 9 9 GLN HA H 1 3.874 0.001 . 1 . . . . A 9 GLN HA . 30983 1 57 . 1 . 1 9 9 GLN HB2 H 1 1.660 0.000 . 2 . . . . A 9 GLN HB2 . 30983 1 58 . 1 . 1 9 9 GLN HB3 H 1 2.160 0.000 . 2 . . . . A 9 GLN HB3 . 30983 1 59 . 1 . 1 9 9 GLN HG2 H 1 2.243 0.000 . 2 . . . . A 9 GLN HG2 . 30983 1 60 . 1 . 1 9 9 GLN HG3 H 1 2.423 0.000 . 2 . . . . A 9 GLN HG3 . 30983 1 61 . 1 . 1 9 9 GLN HE21 H 1 7.254 0.000 . 2 . . . . A 9 GLN HE21 . 30983 1 62 . 1 . 1 9 9 GLN HE22 H 1 7.441 0.000 . 2 . . . . A 9 GLN HE22 . 30983 1 63 . 1 . 1 10 10 GLN H H 1 8.629 0.000 . 1 . . . . A 10 GLN H . 30983 1 64 . 1 . 1 10 10 GLN HA H 1 3.989 0.002 . 1 . . . . A 10 GLN HA . 30983 1 65 . 1 . 1 10 10 GLN HB2 H 1 2.200 0.000 . 1 . . . . A 10 GLN HB2 . 30983 1 66 . 1 . 1 10 10 GLN HB3 H 1 2.200 0.000 . 1 . . . . A 10 GLN HB3 . 30983 1 67 . 1 . 1 10 10 GLN HG2 H 1 2.483 0.000 . 1 . . . . A 10 GLN HG2 . 30983 1 68 . 1 . 1 10 10 GLN HG3 H 1 2.483 0.000 . 1 . . . . A 10 GLN HG3 . 30983 1 69 . 1 . 1 10 10 GLN HE21 H 1 6.984 0.000 . 2 . . . . A 10 GLN HE21 . 30983 1 70 . 1 . 1 10 10 GLN HE22 H 1 7.364 0.000 . 2 . . . . A 10 GLN HE22 . 30983 1 71 . 1 . 1 11 11 ASN H H 1 8.343 0.000 . 1 . . . . A 11 ASN H . 30983 1 72 . 1 . 1 11 11 ASN HA H 1 4.605 0.001 . 1 . . . . A 11 ASN HA . 30983 1 73 . 1 . 1 11 11 ASN HB2 H 1 2.907 0.000 . 1 . . . . A 11 ASN HB2 . 30983 1 74 . 1 . 1 11 11 ASN HB3 H 1 2.907 0.000 . 1 . . . . A 11 ASN HB3 . 30983 1 75 . 1 . 1 11 11 ASN HD21 H 1 7.125 0.000 . 2 . . . . A 11 ASN HD21 . 30983 1 76 . 1 . 1 11 11 ASN HD22 H 1 7.872 0.000 . 2 . . . . A 11 ASN HD22 . 30983 1 77 . 1 . 1 12 12 ALA H H 1 8.013 0.000 . 1 . . . . A 12 ALA H . 30983 1 78 . 1 . 1 12 12 ALA HA H 1 4.114 0.001 . 1 . . . . A 12 ALA HA . 30983 1 79 . 1 . 1 12 12 ALA HB1 H 1 1.474 0.000 . 1 . . . . A 12 ALA HB1 . 30983 1 80 . 1 . 1 12 12 ALA HB2 H 1 1.474 0.000 . 1 . . . . A 12 ALA HB2 . 30983 1 81 . 1 . 1 12 12 ALA HB3 H 1 1.474 0.000 . 1 . . . . A 12 ALA HB3 . 30983 1 82 . 1 . 1 13 13 PHE H H 1 8.341 0.000 . 1 . . . . A 13 PHE H . 30983 1 83 . 1 . 1 13 13 PHE HA H 1 3.961 0.001 . 1 . . . . A 13 PHE HA . 30983 1 84 . 1 . 1 13 13 PHE HB2 H 1 3.061 0.000 . 2 . . . . A 13 PHE HB2 . 30983 1 85 . 1 . 1 13 13 PHE HB3 H 1 3.343 0.000 . 2 . . . . A 13 PHE HB3 . 30983 1 86 . 1 . 1 13 13 PHE HD1 H 1 7.105 0.000 . 1 . . . . A 13 PHE HD1 . 30983 1 87 . 1 . 1 13 13 PHE HD2 H 1 7.105 0.000 . 1 . . . . A 13 PHE HD2 . 30983 1 88 . 1 . 1 13 13 PHE HE1 H 1 7.288 0.000 . 1 . . . . A 13 PHE HE1 . 30983 1 89 . 1 . 1 13 13 PHE HE2 H 1 7.288 0.000 . 1 . . . . A 13 PHE HE2 . 30983 1 90 . 1 . 1 13 13 PHE HZ H 1 7.157 0.000 . 1 . . . . A 13 PHE HZ . 30983 1 91 . 1 . 1 14 14 TYR H H 1 8.098 0.000 . 1 . . . . A 14 TYR H . 30983 1 92 . 1 . 1 14 14 TYR HA H 1 3.991 0.002 . 1 . . . . A 14 TYR HA . 30983 1 93 . 1 . 1 14 14 TYR HB2 H 1 3.230 0.000 . 2 . . . . A 14 TYR HB2 . 30983 1 94 . 1 . 1 14 14 TYR HB3 H 1 3.267 0.000 . 2 . . . . A 14 TYR HB3 . 30983 1 95 . 1 . 1 14 14 TYR HD1 H 1 6.693 0.000 . 1 . . . . A 14 TYR HD1 . 30983 1 96 . 1 . 1 14 14 TYR HD2 H 1 6.693 0.000 . 1 . . . . A 14 TYR HD2 . 30983 1 97 . 1 . 1 14 14 TYR HE1 H 1 7.135 0.000 . 1 . . . . A 14 TYR HE1 . 30983 1 98 . 1 . 1 14 14 TYR HE2 H 1 7.135 0.000 . 1 . . . . A 14 TYR HE2 . 30983 1 99 . 1 . 1 15 15 GLU H H 1 8.638 0.000 . 1 . . . . A 15 GLU H . 30983 1 100 . 1 . 1 15 15 GLU HA H 1 4.035 0.002 . 1 . . . . A 15 GLU HA . 30983 1 101 . 1 . 1 15 15 GLU HB2 H 1 2.059 0.000 . 2 . . . . A 15 GLU HB2 . 30983 1 102 . 1 . 1 15 15 GLU HB3 H 1 2.195 0.000 . 2 . . . . A 15 GLU HB3 . 30983 1 103 . 1 . 1 15 15 GLU HG2 H 1 2.281 0.002 . 2 . . . . A 15 GLU HG2 . 30983 1 104 . 1 . 1 15 15 GLU HG3 H 1 2.567 0.002 . 2 . . . . A 15 GLU HG3 . 30983 1 105 . 1 . 1 16 16 ILE H H 1 8.572 0.000 . 1 . . . . A 16 ILE H . 30983 1 106 . 1 . 1 16 16 ILE HA H 1 3.445 0.000 . 1 . . . . A 16 ILE HA . 30983 1 107 . 1 . 1 16 16 ILE HB H 1 1.924 0.001 . 1 . . . . A 16 ILE HB . 30983 1 108 . 1 . 1 16 16 ILE HG12 H 1 1.743 0.000 . 1 . . . . A 16 ILE HG12 . 30983 1 109 . 1 . 1 16 16 ILE HG13 H 1 1.743 0.000 . 1 . . . . A 16 ILE HG13 . 30983 1 110 . 1 . 1 16 16 ILE HG21 H 1 0.826 0.000 . 1 . . . . A 16 ILE HG21 . 30983 1 111 . 1 . 1 16 16 ILE HG22 H 1 0.826 0.000 . 1 . . . . A 16 ILE HG22 . 30983 1 112 . 1 . 1 16 16 ILE HG23 H 1 0.826 0.000 . 1 . . . . A 16 ILE HG23 . 30983 1 113 . 1 . 1 16 16 ILE HD11 H 1 0.568 0.000 . 1 . . . . A 16 ILE HD11 . 30983 1 114 . 1 . 1 16 16 ILE HD12 H 1 0.568 0.000 . 1 . . . . A 16 ILE HD12 . 30983 1 115 . 1 . 1 16 16 ILE HD13 H 1 0.568 0.000 . 1 . . . . A 16 ILE HD13 . 30983 1 116 . 1 . 1 17 17 LEU H H 1 7.886 0.000 . 1 . . . . A 17 LEU H . 30983 1 117 . 1 . 1 17 17 LEU HA H 1 3.736 0.001 . 1 . . . . A 17 LEU HA . 30983 1 118 . 1 . 1 17 17 LEU HB2 H 1 1.117 0.001 . 2 . . . . A 17 LEU HB2 . 30983 1 119 . 1 . 1 17 17 LEU HB3 H 1 1.538 0.004 . 2 . . . . A 17 LEU HB3 . 30983 1 120 . 1 . 1 17 17 LEU HG H 1 1.459 0.002 . 1 . . . . A 17 LEU HG . 30983 1 121 . 1 . 1 17 17 LEU HD11 H 1 0.621 0.001 . 2 . . . . A 17 LEU HD11 . 30983 1 122 . 1 . 1 17 17 LEU HD12 H 1 0.621 0.001 . 2 . . . . A 17 LEU HD12 . 30983 1 123 . 1 . 1 17 17 LEU HD13 H 1 0.621 0.001 . 2 . . . . A 17 LEU HD13 . 30983 1 124 . 1 . 1 17 17 LEU HD21 H 1 0.682 0.001 . 2 . . . . A 17 LEU HD21 . 30983 1 125 . 1 . 1 17 17 LEU HD22 H 1 0.682 0.001 . 2 . . . . A 17 LEU HD22 . 30983 1 126 . 1 . 1 17 17 LEU HD23 H 1 0.682 0.001 . 2 . . . . A 17 LEU HD23 . 30983 1 127 . 1 . 1 18 18 HIS H H 1 7.336 0.000 . 1 . . . . A 18 HIS H . 30983 1 128 . 1 . 1 18 18 HIS HA H 1 4.479 0.002 . 1 . . . . A 18 HIS HA . 30983 1 129 . 1 . 1 18 18 HIS HB2 H 1 2.750 0.000 . 2 . . . . A 18 HIS HB2 . 30983 1 130 . 1 . 1 18 18 HIS HB3 H 1 3.469 0.000 . 2 . . . . A 18 HIS HB3 . 30983 1 131 . 1 . 1 18 18 HIS HD2 H 1 7.071 0.000 . 1 . . . . A 18 HIS HD2 . 30983 1 132 . 1 . 1 18 18 HIS HE1 H 1 8.268 0.000 . 1 . . . . A 18 HIS HE1 . 30983 1 133 . 1 . 1 19 19 LEU H H 1 7.298 0.000 . 1 . . . . A 19 LEU H . 30983 1 134 . 1 . 1 19 19 LEU HA H 1 4.539 0.001 . 1 . . . . A 19 LEU HA . 30983 1 135 . 1 . 1 19 19 LEU HB2 H 1 1.440 0.000 . 2 . . . . A 19 LEU HB2 . 30983 1 136 . 1 . 1 19 19 LEU HB3 H 1 1.734 0.000 . 2 . . . . A 19 LEU HB3 . 30983 1 137 . 1 . 1 19 19 LEU HG H 1 2.156 0.001 . 1 . . . . A 19 LEU HG . 30983 1 138 . 1 . 1 19 19 LEU HD11 H 1 0.688 0.000 . 2 . . . . A 19 LEU HD11 . 30983 1 139 . 1 . 1 19 19 LEU HD12 H 1 0.688 0.000 . 2 . . . . A 19 LEU HD12 . 30983 1 140 . 1 . 1 19 19 LEU HD13 H 1 0.688 0.000 . 2 . . . . A 19 LEU HD13 . 30983 1 141 . 1 . 1 19 19 LEU HD21 H 1 0.872 0.000 . 2 . . . . A 19 LEU HD21 . 30983 1 142 . 1 . 1 19 19 LEU HD22 H 1 0.872 0.000 . 2 . . . . A 19 LEU HD22 . 30983 1 143 . 1 . 1 19 19 LEU HD23 H 1 0.872 0.000 . 2 . . . . A 19 LEU HD23 . 30983 1 144 . 1 . 1 20 20 PRO HA H 1 4.408 0.000 . 1 . . . . A 20 PRO HA . 30983 1 145 . 1 . 1 20 20 PRO HB2 H 1 2.325 0.000 . 1 . . . . A 20 PRO HB2 . 30983 1 146 . 1 . 1 20 20 PRO HB3 H 1 2.325 0.000 . 1 . . . . A 20 PRO HB3 . 30983 1 147 . 1 . 1 20 20 PRO HG2 H 1 2.181 0.000 . 1 . . . . A 20 PRO HG2 . 30983 1 148 . 1 . 1 20 20 PRO HG3 H 1 2.181 0.000 . 1 . . . . A 20 PRO HG3 . 30983 1 149 . 1 . 1 20 20 PRO HD2 H 1 3.847 0.000 . 2 . . . . A 20 PRO HD2 . 30983 1 150 . 1 . 1 20 20 PRO HD3 H 1 4.053 0.000 . 2 . . . . A 20 PRO HD3 . 30983 1 151 . 1 . 1 21 21 ASN H H 1 8.763 0.000 . 1 . . . . A 21 ASN H . 30983 1 152 . 1 . 1 21 21 ASN HA H 1 5.014 0.000 . 1 . . . . A 21 ASN HA . 30983 1 153 . 1 . 1 21 21 ASN HB2 H 1 2.901 0.000 . 2 . . . . A 21 ASN HB2 . 30983 1 154 . 1 . 1 21 21 ASN HB3 H 1 3.063 0.000 . 2 . . . . A 21 ASN HB3 . 30983 1 155 . 1 . 1 21 21 ASN HD21 H 1 7.199 0.000 . 2 . . . . A 21 ASN HD21 . 30983 1 156 . 1 . 1 21 21 ASN HD22 H 1 7.535 0.000 . 2 . . . . A 21 ASN HD22 . 30983 1 157 . 1 . 1 22 22 LEU H H 1 6.598 0.000 . 1 . . . . A 22 LEU H . 30983 1 158 . 1 . 1 22 22 LEU HA H 1 4.619 0.000 . 1 . . . . A 22 LEU HA . 30983 1 159 . 1 . 1 22 22 LEU HB2 H 1 1.689 0.000 . 1 . . . . A 22 LEU HB2 . 30983 1 160 . 1 . 1 22 22 LEU HB3 H 1 1.689 0.000 . 1 . . . . A 22 LEU HB3 . 30983 1 161 . 1 . 1 22 22 LEU HG H 1 1.716 0.000 . 1 . . . . A 22 LEU HG . 30983 1 162 . 1 . 1 22 22 LEU HD11 H 1 0.831 0.000 . 2 . . . . A 22 LEU HD11 . 30983 1 163 . 1 . 1 22 22 LEU HD12 H 1 0.831 0.000 . 2 . . . . A 22 LEU HD12 . 30983 1 164 . 1 . 1 22 22 LEU HD13 H 1 0.831 0.000 . 2 . . . . A 22 LEU HD13 . 30983 1 165 . 1 . 1 22 22 LEU HD21 H 1 0.926 0.000 . 2 . . . . A 22 LEU HD21 . 30983 1 166 . 1 . 1 22 22 LEU HD22 H 1 0.926 0.000 . 2 . . . . A 22 LEU HD22 . 30983 1 167 . 1 . 1 22 22 LEU HD23 H 1 0.926 0.000 . 2 . . . . A 22 LEU HD23 . 30983 1 168 . 1 . 1 23 23 ASN H H 1 8.620 0.000 . 1 . . . . A 23 ASN H . 30983 1 169 . 1 . 1 23 23 ASN HA H 1 4.904 0.001 . 1 . . . . A 23 ASN HA . 30983 1 170 . 1 . 1 23 23 ASN HB2 H 1 2.840 0.001 . 2 . . . . A 23 ASN HB2 . 30983 1 171 . 1 . 1 23 23 ASN HB3 H 1 3.324 0.000 . 2 . . . . A 23 ASN HB3 . 30983 1 172 . 1 . 1 23 23 ASN HD21 H 1 7.082 0.000 . 2 . . . . A 23 ASN HD21 . 30983 1 173 . 1 . 1 23 23 ASN HD22 H 1 7.519 0.000 . 2 . . . . A 23 ASN HD22 . 30983 1 174 . 1 . 1 24 24 GLU H H 1 8.619 0.000 . 1 . . . . A 24 GLU H . 30983 1 175 . 1 . 1 24 24 GLU HA H 1 3.924 0.002 . 1 . . . . A 24 GLU HA . 30983 1 176 . 1 . 1 24 24 GLU HB2 H 1 2.013 0.000 . 1 . . . . A 24 GLU HB2 . 30983 1 177 . 1 . 1 24 24 GLU HB3 H 1 2.013 0.000 . 1 . . . . A 24 GLU HB3 . 30983 1 178 . 1 . 1 24 24 GLU HG2 H 1 2.371 0.000 . 1 . . . . A 24 GLU HG2 . 30983 1 179 . 1 . 1 24 24 GLU HG3 H 1 2.371 0.000 . 1 . . . . A 24 GLU HG3 . 30983 1 180 . 1 . 1 25 25 GLU H H 1 8.274 0.000 . 1 . . . . A 25 GLU H . 30983 1 181 . 1 . 1 25 25 GLU HA H 1 4.054 0.000 . 1 . . . . A 25 GLU HA . 30983 1 182 . 1 . 1 25 25 GLU HB2 H 1 2.075 0.000 . 2 . . . . A 25 GLU HB2 . 30983 1 183 . 1 . 1 25 25 GLU HB3 H 1 2.128 0.000 . 2 . . . . A 25 GLU HB3 . 30983 1 184 . 1 . 1 25 25 GLU HG2 H 1 2.371 0.000 . 1 . . . . A 25 GLU HG2 . 30983 1 185 . 1 . 1 25 25 GLU HG3 H 1 2.371 0.000 . 1 . . . . A 25 GLU HG3 . 30983 1 186 . 1 . 1 26 26 GLN H H 1 8.712 0.000 . 1 . . . . A 26 GLN H . 30983 1 187 . 1 . 1 26 26 GLN HA H 1 4.044 0.000 . 1 . . . . A 26 GLN HA . 30983 1 188 . 1 . 1 26 26 GLN HB2 H 1 2.380 0.000 . 2 . . . . A 26 GLN HB2 . 30983 1 189 . 1 . 1 26 26 GLN HB3 H 1 2.443 0.000 . 2 . . . . A 26 GLN HB3 . 30983 1 190 . 1 . 1 26 26 GLN HG2 H 1 2.795 0.000 . 1 . . . . A 26 GLN HG2 . 30983 1 191 . 1 . 1 26 26 GLN HG3 H 1 2.795 0.000 . 1 . . . . A 26 GLN HG3 . 30983 1 192 . 1 . 1 26 26 GLN HE21 H 1 7.085 0.000 . 2 . . . . A 26 GLN HE21 . 30983 1 193 . 1 . 1 26 26 GLN HE22 H 1 7.948 0.000 . 2 . . . . A 26 GLN HE22 . 30983 1 194 . 1 . 1 27 27 ARG H H 1 8.686 0.000 . 1 . . . . A 27 ARG H . 30983 1 195 . 1 . 1 27 27 ARG HA H 1 3.800 0.001 . 1 . . . . A 27 ARG HA . 30983 1 196 . 1 . 1 27 27 ARG HB2 H 1 1.715 0.000 . 2 . . . . A 27 ARG HB2 . 30983 1 197 . 1 . 1 27 27 ARG HB3 H 1 1.925 0.002 . 2 . . . . A 27 ARG HB3 . 30983 1 198 . 1 . 1 27 27 ARG HG2 H 1 1.493 0.000 . 2 . . . . A 27 ARG HG2 . 30983 1 199 . 1 . 1 27 27 ARG HG3 H 1 1.756 0.000 . 2 . . . . A 27 ARG HG3 . 30983 1 200 . 1 . 1 27 27 ARG HD2 H 1 3.150 0.000 . 2 . . . . A 27 ARG HD2 . 30983 1 201 . 1 . 1 27 27 ARG HD3 H 1 3.325 0.000 . 2 . . . . A 27 ARG HD3 . 30983 1 202 . 1 . 1 28 28 ASN H H 1 8.539 0.000 . 1 . . . . A 28 ASN H . 30983 1 203 . 1 . 1 28 28 ASN HA H 1 4.416 0.000 . 1 . . . . A 28 ASN HA . 30983 1 204 . 1 . 1 28 28 ASN HB2 H 1 2.795 0.000 . 2 . . . . A 28 ASN HB2 . 30983 1 205 . 1 . 1 28 28 ASN HB3 H 1 2.915 0.000 . 2 . . . . A 28 ASN HB3 . 30983 1 206 . 1 . 1 28 28 ASN HD21 H 1 7.085 0.000 . 2 . . . . A 28 ASN HD21 . 30983 1 207 . 1 . 1 28 28 ASN HD22 H 1 7.728 0.000 . 2 . . . . A 28 ASN HD22 . 30983 1 208 . 1 . 1 29 29 ALA H H 1 8.032 0.000 . 1 . . . . A 29 ALA H . 30983 1 209 . 1 . 1 29 29 ALA HA H 1 4.192 0.001 . 1 . . . . A 29 ALA HA . 30983 1 210 . 1 . 1 29 29 ALA HB1 H 1 1.385 0.002 . 1 . . . . A 29 ALA HB1 . 30983 1 211 . 1 . 1 29 29 ALA HB2 H 1 1.385 0.002 . 1 . . . . A 29 ALA HB2 . 30983 1 212 . 1 . 1 29 29 ALA HB3 H 1 1.385 0.002 . 1 . . . . A 29 ALA HB3 . 30983 1 213 . 1 . 1 30 30 PHE H H 1 8.141 0.000 . 1 . . . . A 30 PHE H . 30983 1 214 . 1 . 1 30 30 PHE HA H 1 4.284 0.002 . 1 . . . . A 30 PHE HA . 30983 1 215 . 1 . 1 30 30 PHE HB2 H 1 2.981 0.000 . 2 . . . . A 30 PHE HB2 . 30983 1 216 . 1 . 1 30 30 PHE HB3 H 1 3.147 0.001 . 2 . . . . A 30 PHE HB3 . 30983 1 217 . 1 . 1 30 30 PHE HD1 H 1 7.326 0.000 . 1 . . . . A 30 PHE HD1 . 30983 1 218 . 1 . 1 30 30 PHE HD2 H 1 7.326 0.000 . 1 . . . . A 30 PHE HD2 . 30983 1 219 . 1 . 1 30 30 PHE HE1 H 1 7.356 0.000 . 1 . . . . A 30 PHE HE1 . 30983 1 220 . 1 . 1 30 30 PHE HE2 H 1 7.356 0.000 . 1 . . . . A 30 PHE HE2 . 30983 1 221 . 1 . 1 30 30 PHE HZ H 1 7.092 0.001 . 1 . . . . A 30 PHE HZ . 30983 1 222 . 1 . 1 31 31 ILE H H 1 8.480 0.000 . 1 . . . . A 31 ILE H . 30983 1 223 . 1 . 1 31 31 ILE HA H 1 3.757 0.002 . 1 . . . . A 31 ILE HA . 30983 1 224 . 1 . 1 31 31 ILE HB H 1 2.091 0.002 . 1 . . . . A 31 ILE HB . 30983 1 225 . 1 . 1 31 31 ILE HG12 H 1 1.336 0.000 . 2 . . . . A 31 ILE HG12 . 30983 1 226 . 1 . 1 31 31 ILE HG13 H 1 1.703 0.000 . 2 . . . . A 31 ILE HG13 . 30983 1 227 . 1 . 1 31 31 ILE HG21 H 1 0.924 0.000 . 1 . . . . A 31 ILE HG21 . 30983 1 228 . 1 . 1 31 31 ILE HG22 H 1 0.924 0.000 . 1 . . . . A 31 ILE HG22 . 30983 1 229 . 1 . 1 31 31 ILE HG23 H 1 0.924 0.000 . 1 . . . . A 31 ILE HG23 . 30983 1 230 . 1 . 1 31 31 ILE HD11 H 1 0.728 0.001 . 1 . . . . A 31 ILE HD11 . 30983 1 231 . 1 . 1 31 31 ILE HD12 H 1 0.728 0.001 . 1 . . . . A 31 ILE HD12 . 30983 1 232 . 1 . 1 31 31 ILE HD13 H 1 0.728 0.001 . 1 . . . . A 31 ILE HD13 . 30983 1 233 . 1 . 1 32 32 GLN H H 1 8.243 0.000 . 1 . . . . A 32 GLN H . 30983 1 234 . 1 . 1 32 32 GLN HA H 1 3.937 0.001 . 1 . . . . A 32 GLN HA . 30983 1 235 . 1 . 1 32 32 GLN HB2 H 1 2.194 0.000 . 1 . . . . A 32 GLN HB2 . 30983 1 236 . 1 . 1 32 32 GLN HB3 H 1 2.194 0.000 . 1 . . . . A 32 GLN HB3 . 30983 1 237 . 1 . 1 32 32 GLN HG2 H 1 2.415 0.000 . 1 . . . . A 32 GLN HG2 . 30983 1 238 . 1 . 1 32 32 GLN HG3 H 1 2.415 0.000 . 1 . . . . A 32 GLN HG3 . 30983 1 239 . 1 . 1 33 33 SER H H 1 8.137 0.000 . 1 . . . . A 33 SER H . 30983 1 240 . 1 . 1 33 33 SER HA H 1 4.278 0.001 . 1 . . . . A 33 SER HA . 30983 1 241 . 1 . 1 33 33 SER HB2 H 1 4.002 0.000 . 2 . . . . A 33 SER HB2 . 30983 1 242 . 1 . 1 33 33 SER HB3 H 1 4.053 0.000 . 2 . . . . A 33 SER HB3 . 30983 1 243 . 1 . 1 34 34 LEU H H 1 8.261 0.001 . 1 . . . . A 34 LEU H . 30983 1 244 . 1 . 1 34 34 LEU HA H 1 3.811 0.000 . 1 . . . . A 34 LEU HA . 30983 1 245 . 1 . 1 34 34 LEU HB2 H 1 1.668 0.000 . 2 . . . . A 34 LEU HB2 . 30983 1 246 . 1 . 1 34 34 LEU HB3 H 1 1.906 0.000 . 2 . . . . A 34 LEU HB3 . 30983 1 247 . 1 . 1 34 34 LEU HG H 1 1.760 0.003 . 1 . . . . A 34 LEU HG . 30983 1 248 . 1 . 1 34 34 LEU HD11 H 1 0.795 0.001 . 2 . . . . A 34 LEU HD11 . 30983 1 249 . 1 . 1 34 34 LEU HD12 H 1 0.795 0.001 . 2 . . . . A 34 LEU HD12 . 30983 1 250 . 1 . 1 34 34 LEU HD13 H 1 0.795 0.001 . 2 . . . . A 34 LEU HD13 . 30983 1 251 . 1 . 1 34 34 LEU HD21 H 1 0.835 0.000 . 2 . . . . A 34 LEU HD21 . 30983 1 252 . 1 . 1 34 34 LEU HD22 H 1 0.835 0.000 . 2 . . . . A 34 LEU HD22 . 30983 1 253 . 1 . 1 34 34 LEU HD23 H 1 0.835 0.000 . 2 . . . . A 34 LEU HD23 . 30983 1 254 . 1 . 1 35 35 LYS H H 1 7.904 0.000 . 1 . . . . A 35 LYS H . 30983 1 255 . 1 . 1 35 35 LYS HA H 1 4.021 0.001 . 1 . . . . A 35 LYS HA . 30983 1 256 . 1 . 1 35 35 LYS HB2 H 1 1.828 0.000 . 2 . . . . A 35 LYS HB2 . 30983 1 257 . 1 . 1 35 35 LYS HB3 H 1 2.026 0.000 . 2 . . . . A 35 LYS HB3 . 30983 1 258 . 1 . 1 35 35 LYS HG2 H 1 1.428 0.002 . 1 . . . . A 35 LYS HG2 . 30983 1 259 . 1 . 1 35 35 LYS HG3 H 1 1.428 0.002 . 1 . . . . A 35 LYS HG3 . 30983 1 260 . 1 . 1 35 35 LYS HD2 H 1 1.648 0.000 . 2 . . . . A 35 LYS HD2 . 30983 1 261 . 1 . 1 35 35 LYS HD3 H 1 1.693 0.000 . 2 . . . . A 35 LYS HD3 . 30983 1 262 . 1 . 1 35 35 LYS HE2 H 1 2.766 0.000 . 2 . . . . A 35 LYS HE2 . 30983 1 263 . 1 . 1 35 35 LYS HE3 H 1 2.874 0.000 . 2 . . . . A 35 LYS HE3 . 30983 1 264 . 1 . 1 36 36 ASP H H 1 8.126 0.000 . 1 . . . . A 36 ASP H . 30983 1 265 . 1 . 1 36 36 ASP HA H 1 4.471 0.001 . 1 . . . . A 36 ASP HA . 30983 1 266 . 1 . 1 36 36 ASP HB2 H 1 2.782 0.000 . 1 . . . . A 36 ASP HB2 . 30983 1 267 . 1 . 1 36 36 ASP HB3 H 1 2.782 0.000 . 1 . . . . A 36 ASP HB3 . 30983 1 268 . 1 . 1 37 37 ASP H H 1 7.804 0.000 . 1 . . . . A 37 ASP H . 30983 1 269 . 1 . 1 37 37 ASP HA H 1 5.011 0.000 . 1 . . . . A 37 ASP HA . 30983 1 270 . 1 . 1 37 37 ASP HB2 H 1 2.604 0.000 . 2 . . . . A 37 ASP HB2 . 30983 1 271 . 1 . 1 37 37 ASP HB3 H 1 3.000 0.000 . 2 . . . . A 37 ASP HB3 . 30983 1 272 . 1 . 1 38 38 PRO HA H 1 4.494 0.000 . 1 . . . . A 38 PRO HA . 30983 1 273 . 1 . 1 38 38 PRO HB2 H 1 2.021 0.000 . 2 . . . . A 38 PRO HB2 . 30983 1 274 . 1 . 1 38 38 PRO HB3 H 1 2.342 0.000 . 2 . . . . A 38 PRO HB3 . 30983 1 275 . 1 . 1 38 38 PRO HG2 H 1 2.126 0.000 . 2 . . . . A 38 PRO HG2 . 30983 1 276 . 1 . 1 38 38 PRO HG3 H 1 2.234 0.000 . 2 . . . . A 38 PRO HG3 . 30983 1 277 . 1 . 1 38 38 PRO HD2 H 1 3.660 0.000 . 2 . . . . A 38 PRO HD2 . 30983 1 278 . 1 . 1 38 38 PRO HD3 H 1 3.868 0.000 . 2 . . . . A 38 PRO HD3 . 30983 1 279 . 1 . 1 39 39 SER H H 1 8.305 0.000 . 1 . . . . A 39 SER H . 30983 1 280 . 1 . 1 39 39 SER HA H 1 4.209 0.000 . 1 . . . . A 39 SER HA . 30983 1 281 . 1 . 1 39 39 SER HB2 H 1 3.986 0.000 . 1 . . . . A 39 SER HB2 . 30983 1 282 . 1 . 1 39 39 SER HB3 H 1 3.986 0.000 . 1 . . . . A 39 SER HB3 . 30983 1 283 . 1 . 1 40 40 GLN H H 1 7.743 0.000 . 1 . . . . A 40 GLN H . 30983 1 284 . 1 . 1 40 40 GLN HA H 1 4.731 0.001 . 1 . . . . A 40 GLN HA . 30983 1 285 . 1 . 1 40 40 GLN HB2 H 1 1.917 0.000 . 2 . . . . A 40 GLN HB2 . 30983 1 286 . 1 . 1 40 40 GLN HB3 H 1 2.593 0.000 . 2 . . . . A 40 GLN HB3 . 30983 1 287 . 1 . 1 40 40 GLN HG2 H 1 2.323 0.000 . 2 . . . . A 40 GLN HG2 . 30983 1 288 . 1 . 1 40 40 GLN HG3 H 1 2.426 0.000 . 2 . . . . A 40 GLN HG3 . 30983 1 289 . 1 . 1 40 40 GLN HE21 H 1 6.920 0.000 . 2 . . . . A 40 GLN HE21 . 30983 1 290 . 1 . 1 40 40 GLN HE22 H 1 7.755 0.000 . 2 . . . . A 40 GLN HE22 . 30983 1 291 . 1 . 1 41 41 SER H H 1 7.649 0.000 . 1 . . . . A 41 SER H . 30983 1 292 . 1 . 1 41 41 SER HA H 1 3.769 0.001 . 1 . . . . A 41 SER HA . 30983 1 293 . 1 . 1 41 41 SER HB2 H 1 3.878 0.000 . 1 . . . . A 41 SER HB2 . 30983 1 294 . 1 . 1 41 41 SER HB3 H 1 3.878 0.000 . 1 . . . . A 41 SER HB3 . 30983 1 295 . 1 . 1 42 42 ALA H H 1 8.389 0.000 . 1 . . . . A 42 ALA H . 30983 1 296 . 1 . 1 42 42 ALA HA H 1 4.095 0.000 . 1 . . . . A 42 ALA HA . 30983 1 297 . 1 . 1 42 42 ALA HB1 H 1 1.389 0.002 . 1 . . . . A 42 ALA HB1 . 30983 1 298 . 1 . 1 42 42 ALA HB2 H 1 1.389 0.002 . 1 . . . . A 42 ALA HB2 . 30983 1 299 . 1 . 1 42 42 ALA HB3 H 1 1.389 0.002 . 1 . . . . A 42 ALA HB3 . 30983 1 300 . 1 . 1 43 43 B3X H H 1 7.626 0.000 . 1 . . . . A 43 B3X H . 30983 1 301 . 1 . 1 43 43 B3X HA1 H 1 2.484 0.000 . 2 . . . . A 43 B3X HA1 . 30983 1 302 . 1 . 1 43 43 B3X HA2 H 1 2.621 0.000 . 2 . . . . A 43 B3X HA2 . 30983 1 303 . 1 . 1 43 43 B3X HB H 1 4.704 0.001 . 1 . . . . A 43 B3X HB . 30983 1 304 . 1 . 1 43 43 B3X HE21 H 1 7.039 0.000 . 2 . . . . A 43 B3X HE21 . 30983 1 305 . 1 . 1 43 43 B3X HE22 H 1 7.720 0.000 . 2 . . . . A 43 B3X HE22 . 30983 1 306 . 1 . 1 43 43 B3X HG2 H 1 2.491 0.000 . 2 . . . . A 43 B3X HG2 . 30983 1 307 . 1 . 1 43 43 B3X HG3 H 1 2.552 0.000 . 2 . . . . A 43 B3X HG3 . 30983 1 308 . 1 . 1 44 44 LEU H H 1 8.526 0.000 . 1 . . . . A 44 LEU H . 30983 1 309 . 1 . 1 44 44 LEU HA H 1 4.140 0.000 . 1 . . . . A 44 LEU HA . 30983 1 310 . 1 . 1 44 44 LEU HB2 H 1 1.346 0.000 . 2 . . . . A 44 LEU HB2 . 30983 1 311 . 1 . 1 44 44 LEU HB3 H 1 1.980 0.000 . 2 . . . . A 44 LEU HB3 . 30983 1 312 . 1 . 1 44 44 LEU HG H 1 1.831 0.002 . 1 . . . . A 44 LEU HG . 30983 1 313 . 1 . 1 44 44 LEU HD11 H 1 0.838 0.000 . 2 . . . . A 44 LEU HD11 . 30983 1 314 . 1 . 1 44 44 LEU HD12 H 1 0.838 0.000 . 2 . . . . A 44 LEU HD12 . 30983 1 315 . 1 . 1 44 44 LEU HD13 H 1 0.838 0.000 . 2 . . . . A 44 LEU HD13 . 30983 1 316 . 1 . 1 44 44 LEU HD21 H 1 1.051 0.000 . 2 . . . . A 44 LEU HD21 . 30983 1 317 . 1 . 1 44 44 LEU HD22 H 1 1.051 0.000 . 2 . . . . A 44 LEU HD22 . 30983 1 318 . 1 . 1 44 44 LEU HD23 H 1 1.051 0.000 . 2 . . . . A 44 LEU HD23 . 30983 1 319 . 1 . 1 45 45 LEU H H 1 8.505 0.000 . 1 . . . . A 45 LEU H . 30983 1 320 . 1 . 1 45 45 LEU HA H 1 3.894 0.001 . 1 . . . . A 45 LEU HA . 30983 1 321 . 1 . 1 45 45 LEU HB2 H 1 1.545 0.000 . 2 . . . . A 45 LEU HB2 . 30983 1 322 . 1 . 1 45 45 LEU HB3 H 1 1.993 0.000 . 2 . . . . A 45 LEU HB3 . 30983 1 323 . 1 . 1 45 45 LEU HG H 1 1.550 0.000 . 1 . . . . A 45 LEU HG . 30983 1 324 . 1 . 1 45 45 LEU HD11 H 1 0.905 0.000 . 1 . . . . A 45 LEU HD11 . 30983 1 325 . 1 . 1 45 45 LEU HD12 H 1 0.905 0.000 . 1 . . . . A 45 LEU HD12 . 30983 1 326 . 1 . 1 45 45 LEU HD13 H 1 0.905 0.000 . 1 . . . . A 45 LEU HD13 . 30983 1 327 . 1 . 1 45 45 LEU HD21 H 1 0.905 0.000 . 1 . . . . A 45 LEU HD21 . 30983 1 328 . 1 . 1 45 45 LEU HD22 H 1 0.905 0.000 . 1 . . . . A 45 LEU HD22 . 30983 1 329 . 1 . 1 45 45 LEU HD23 H 1 0.905 0.000 . 1 . . . . A 45 LEU HD23 . 30983 1 330 . 1 . 1 46 46 ALA H H 1 7.427 0.000 . 1 . . . . A 46 ALA H . 30983 1 331 . 1 . 1 46 46 ALA HA H 1 4.005 0.001 . 1 . . . . A 46 ALA HA . 30983 1 332 . 1 . 1 46 46 ALA HB1 H 1 1.579 0.000 . 1 . . . . A 46 ALA HB1 . 30983 1 333 . 1 . 1 46 46 ALA HB2 H 1 1.579 0.000 . 1 . . . . A 46 ALA HB2 . 30983 1 334 . 1 . 1 46 46 ALA HB3 H 1 1.579 0.000 . 1 . . . . A 46 ALA HB3 . 30983 1 335 . 1 . 1 47 47 B3E H H 1 7.640 0.000 . 1 . . . . A 47 B3E H . 30983 1 336 . 1 . 1 47 47 B3E HA1 H 1 2.498 0.002 . 2 . . . . A 47 B3E HA1 . 30983 1 337 . 1 . 1 47 47 B3E HA2 H 1 2.815 0.002 . 2 . . . . A 47 B3E HA2 . 30983 1 338 . 1 . 1 47 47 B3E HB H 1 4.166 0.000 . 1 . . . . A 47 B3E HB . 30983 1 339 . 1 . 1 47 47 B3E HD2 H 1 2.296 0.000 . 2 . . . . A 47 B3E HD2 . 30983 1 340 . 1 . 1 47 47 B3E HD3 H 1 2.346 0.000 . 2 . . . . A 47 B3E HD3 . 30983 1 341 . 1 . 1 47 47 B3E HG2 H 1 1.930 0.000 . 2 . . . . A 47 B3E HG2 . 30983 1 342 . 1 . 1 47 47 B3E HG3 H 1 2.061 0.000 . 2 . . . . A 47 B3E HG3 . 30983 1 343 . 1 . 1 48 48 ALA H H 1 8.595 0.000 . 1 . . . . A 48 ALA H . 30983 1 344 . 1 . 1 48 48 ALA HA H 1 3.390 0.003 . 1 . . . . A 48 ALA HA . 30983 1 345 . 1 . 1 48 48 ALA HB1 H 1 0.603 0.000 . 1 . . . . A 48 ALA HB1 . 30983 1 346 . 1 . 1 48 48 ALA HB2 H 1 0.603 0.000 . 1 . . . . A 48 ALA HB2 . 30983 1 347 . 1 . 1 48 48 ALA HB3 H 1 0.603 0.000 . 1 . . . . A 48 ALA HB3 . 30983 1 348 . 1 . 1 49 49 LYS H H 1 8.503 0.000 . 1 . . . . A 49 LYS H . 30983 1 349 . 1 . 1 49 49 LYS HA H 1 3.739 0.000 . 1 . . . . A 49 LYS HA . 30983 1 350 . 1 . 1 49 49 LYS HB2 H 1 1.827 0.000 . 1 . . . . A 49 LYS HB2 . 30983 1 351 . 1 . 1 49 49 LYS HB3 H 1 1.827 0.000 . 1 . . . . A 49 LYS HB3 . 30983 1 352 . 1 . 1 49 49 LYS HG2 H 1 1.331 0.002 . 1 . . . . A 49 LYS HG2 . 30983 1 353 . 1 . 1 49 49 LYS HG3 H 1 1.331 0.002 . 1 . . . . A 49 LYS HG3 . 30983 1 354 . 1 . 1 49 49 LYS HD2 H 1 1.900 0.000 . 1 . . . . A 49 LYS HD2 . 30983 1 355 . 1 . 1 49 49 LYS HD3 H 1 1.900 0.000 . 1 . . . . A 49 LYS HD3 . 30983 1 356 . 1 . 1 49 49 LYS HE2 H 1 2.819 0.001 . 2 . . . . A 49 LYS HE2 . 30983 1 357 . 1 . 1 49 49 LYS HE3 H 1 2.964 0.001 . 2 . . . . A 49 LYS HE3 . 30983 1 358 . 1 . 1 50 50 B3K H H 1 7.089 0.000 . 1 . . . . A 50 B3K H . 30983 1 359 . 1 . 1 50 50 B3K HA1 H 1 2.342 0.000 . 2 . . . . A 50 B3K HA1 . 30983 1 360 . 1 . 1 50 50 B3K HA2 H 1 2.427 0.000 . 2 . . . . A 50 B3K HA2 . 30983 1 361 . 1 . 1 50 50 B3K HB H 1 4.218 0.001 . 1 . . . . A 50 B3K HB . 30983 1 362 . 1 . 1 50 50 B3K HG2 H 1 1.649 0.000 . 2 . . . . A 50 B3K HG2 . 30983 1 363 . 1 . 1 50 50 B3K HG3 H 1 1.726 0.000 . 2 . . . . A 50 B3K HG3 . 30983 1 364 . 1 . 1 50 50 B3K HD2 H 1 1.486 0.002 . 1 . . . . A 50 B3K QD . 30983 1 365 . 1 . 1 50 50 B3K HD3 H 1 1.486 0.002 . 1 . . . . A 50 B3K QD . 30983 1 366 . 1 . 1 50 50 B3K HE2 H 1 1.682 0.000 . 1 . . . . A 50 B3K QE . 30983 1 367 . 1 . 1 50 50 B3K HE3 H 1 1.682 0.000 . 1 . . . . A 50 B3K QE . 30983 1 368 . 1 . 1 50 50 B3K HF1 H 1 2.974 0.001 . 1 . . . . A 50 B3K QF . 30983 1 369 . 1 . 1 50 50 B3K HF2 H 1 2.974 0.001 . 1 . . . . A 50 B3K QF . 30983 1 370 . 1 . 1 51 51 LEU H H 1 7.951 0.000 . 1 . . . . A 51 LEU H . 30983 1 371 . 1 . 1 51 51 LEU HA H 1 4.071 0.002 . 1 . . . . A 51 LEU HA . 30983 1 372 . 1 . 1 51 51 LEU HB2 H 1 1.593 0.000 . 2 . . . . A 51 LEU HB2 . 30983 1 373 . 1 . 1 51 51 LEU HB3 H 1 1.774 0.000 . 2 . . . . A 51 LEU HB3 . 30983 1 374 . 1 . 1 51 51 LEU HG H 1 1.706 0.003 . 1 . . . . A 51 LEU HG . 30983 1 375 . 1 . 1 51 51 LEU HD11 H 1 0.978 0.000 . 2 . . . . A 51 LEU HD11 . 30983 1 376 . 1 . 1 51 51 LEU HD12 H 1 0.978 0.000 . 2 . . . . A 51 LEU HD12 . 30983 1 377 . 1 . 1 51 51 LEU HD13 H 1 0.978 0.000 . 2 . . . . A 51 LEU HD13 . 30983 1 378 . 1 . 1 51 51 LEU HD21 H 1 1.025 0.000 . 2 . . . . A 51 LEU HD21 . 30983 1 379 . 1 . 1 51 51 LEU HD22 H 1 1.025 0.000 . 2 . . . . A 51 LEU HD22 . 30983 1 380 . 1 . 1 51 51 LEU HD23 H 1 1.025 0.000 . 2 . . . . A 51 LEU HD23 . 30983 1 381 . 1 . 1 52 52 ASN H H 1 8.915 0.000 . 1 . . . . A 52 ASN H . 30983 1 382 . 1 . 1 52 52 ASN HA H 1 4.127 0.000 . 1 . . . . A 52 ASN HA . 30983 1 383 . 1 . 1 52 52 ASN HB2 H 1 2.411 0.000 . 2 . . . . A 52 ASN HB2 . 30983 1 384 . 1 . 1 52 52 ASN HB3 H 1 3.219 0.001 . 2 . . . . A 52 ASN HB3 . 30983 1 385 . 1 . 1 52 52 ASN HD21 H 1 6.716 0.000 . 2 . . . . A 52 ASN HD21 . 30983 1 386 . 1 . 1 52 52 ASN HD22 H 1 7.978 0.000 . 2 . . . . A 52 ASN HD22 . 30983 1 387 . 1 . 1 53 53 ASP H H 1 7.955 0.000 . 1 . . . . A 53 ASP H . 30983 1 388 . 1 . 1 53 53 ASP HA H 1 4.599 0.000 . 1 . . . . A 53 ASP HA . 30983 1 389 . 1 . 1 53 53 ASP HB2 H 1 2.670 0.001 . 2 . . . . A 53 ASP HB2 . 30983 1 390 . 1 . 1 53 53 ASP HB3 H 1 2.818 0.001 . 2 . . . . A 53 ASP HB3 . 30983 1 391 . 1 . 1 54 54 B3A H H 1 7.512 0.001 . 1 . . . . A 54 B3A H . 30983 1 392 . 1 . 1 54 54 B3A HA1 H 1 2.421 0.000 . 2 . . . . A 54 B3A HA1 . 30983 1 393 . 1 . 1 54 54 B3A HA2 H 1 2.688 0.000 . 2 . . . . A 54 B3A HA2 . 30983 1 394 . 1 . 1 54 54 B3A HB H 1 4.245 0.001 . 1 . . . . A 54 B3A HB . 30983 1 395 . 1 . 1 54 54 B3A HG1 H 1 1.276 0.001 . 1 . . . . A 54 B3A QG . 30983 1 396 . 1 . 1 54 54 B3A HG2 H 1 1.276 0.001 . 1 . . . . A 54 B3A QG . 30983 1 397 . 1 . 1 54 54 B3A HG3 H 1 1.276 0.001 . 1 . . . . A 54 B3A QG . 30983 1 398 . 1 . 1 55 55 GLN H H 1 8.441 0.001 . 1 . . . . A 55 GLN H . 30983 1 399 . 1 . 1 55 55 GLN HA H 1 4.302 0.001 . 1 . . . . A 55 GLN HA . 30983 1 400 . 1 . 1 55 55 GLN HB2 H 1 1.940 0.001 . 2 . . . . A 55 GLN HB2 . 30983 1 401 . 1 . 1 55 55 GLN HB3 H 1 2.057 0.000 . 2 . . . . A 55 GLN HB3 . 30983 1 402 . 1 . 1 55 55 GLN HG2 H 1 2.376 0.003 . 2 . . . . A 55 GLN HG2 . 30983 1 403 . 1 . 1 55 55 GLN HG3 H 1 2.435 0.000 . 2 . . . . A 55 GLN HG3 . 30983 1 404 . 1 . 1 56 56 ALA H H 1 8.001 0.000 . 1 . . . . A 56 ALA H . 30983 1 405 . 1 . 1 56 56 ALA HA H 1 4.549 0.000 . 1 . . . . A 56 ALA HA . 30983 1 406 . 1 . 1 56 56 ALA HB1 H 1 1.399 0.002 . 1 . . . . A 56 ALA HB1 . 30983 1 407 . 1 . 1 56 56 ALA HB2 H 1 1.399 0.002 . 1 . . . . A 56 ALA HB2 . 30983 1 408 . 1 . 1 56 56 ALA HB3 H 1 1.399 0.002 . 1 . . . . A 56 ALA HB3 . 30983 1 409 . 1 . 1 57 57 PRO HA H 1 4.443 0.000 . 1 . . . . A 57 PRO HA . 30983 1 410 . 1 . 1 57 57 PRO HB2 H 1 1.925 0.000 . 2 . . . . A 57 PRO HB2 . 30983 1 411 . 1 . 1 57 57 PRO HB3 H 1 2.335 0.000 . 2 . . . . A 57 PRO HB3 . 30983 1 412 . 1 . 1 57 57 PRO HG2 H 1 2.066 0.000 . 1 . . . . A 57 PRO HG2 . 30983 1 413 . 1 . 1 57 57 PRO HG3 H 1 2.066 0.000 . 1 . . . . A 57 PRO HG3 . 30983 1 414 . 1 . 1 57 57 PRO HD2 H 1 3.660 0.002 . 2 . . . . A 57 PRO HD2 . 30983 1 415 . 1 . 1 57 57 PRO HD3 H 1 3.837 0.002 . 2 . . . . A 57 PRO HD3 . 30983 1 416 . 1 . 1 58 58 LYS H H 1 8.616 0.001 . 1 . . . . A 58 LYS H . 30983 1 417 . 1 . 1 58 58 LYS HA H 1 4.273 0.001 . 1 . . . . A 58 LYS HA . 30983 1 418 . 1 . 1 58 58 LYS HB2 H 1 1.793 0.000 . 2 . . . . A 58 LYS HB2 . 30983 1 419 . 1 . 1 58 58 LYS HB3 H 1 1.865 0.003 . 2 . . . . A 58 LYS HB3 . 30983 1 420 . 1 . 1 58 58 LYS HG2 H 1 1.480 0.002 . 2 . . . . A 58 LYS HG2 . 30983 1 421 . 1 . 1 58 58 LYS HG3 H 1 1.531 0.003 . 2 . . . . A 58 LYS HG3 . 30983 1 422 . 1 . 1 58 58 LYS HD2 H 1 1.706 0.000 . 1 . . . . A 58 LYS HD2 . 30983 1 423 . 1 . 1 58 58 LYS HD3 H 1 1.706 0.000 . 1 . . . . A 58 LYS HD3 . 30983 1 424 . 1 . 1 58 58 LYS HE2 H 1 3.027 0.003 . 1 . . . . A 58 LYS HE2 . 30983 1 425 . 1 . 1 58 58 LYS HE3 H 1 3.027 0.003 . 1 . . . . A 58 LYS HE3 . 30983 1 426 . 1 . 1 59 59 NH2 HN1 H 1 7.219 0.000 . 2 . . . . A 59 NH2 HN1 . 30983 1 427 . 1 . 1 59 59 NH2 HN2 H 1 7.706 0.000 . 2 . . . . A 59 NH2 HN2 . 30983 1 stop_ save_