data_18875 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18875 _Entry.Title ; [Aba5,14]BTD-2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-12-04 _Entry.Accession_date 2012-12-04 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'Head-to-tail (Arg-Gly) cyclic peptide. Residues 5 and 14 are replaced by alpha-aminobuytyric acid.' _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.Entry_ID 1 Anne Conibear . C. . 18875 2 'K. Johan' Rosengren . . . 18875 3 Norelle Daly . L. . 18875 4 Sonia 'Troiera Henriques' . . . 18875 5 David Craik . J. . 18875 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18875 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'cyclic cystine ladder' . 18875 'cyclic peptides' . 18875 'disulfide bond' . 18875 theta-defensin . 18875 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18875 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 54 18875 '1H chemical shifts' 122 18875 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 . . 2013-04-18 2012-12-04 update BMRB 'update entry citation' 18875 1 . . 2013-02-27 2012-12-04 original author 'original release' 18875 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18722 'High resolution NMR solution structure of a symmetrical theta-defensin, BTD-2' 18875 PDB 2lye 'High resolution NMR solution structure of a symmetrical theta-defensin, BTD-2' 18875 PDB 2M1P 'BMRB Entry Tracking System' 18875 stop_ save_ ############### # Citations # ############### save_SSbonds_JBC _Citation.Sf_category citations _Citation.Sf_framecode SSbonds_JBC _Citation.Entry_ID 18875 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23430740 _Citation.Full_citation . _Citation.Title 'The Cyclic Cystine Ladder in -Defensins Is Important for Structure and Stability, but Not Antibacterial Activity.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 288 _Citation.Journal_issue 15 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _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 10830 _Citation.Page_last 10840 _Citation.Year 2013 _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.Entry_ID _Citation_author.Citation_ID 1 Anne Conibear . C. . 18875 1 2 'K. Johan' Rosengren . . . 18875 1 3 Norelle Daly . L. . 18875 1 4 'Sonia Troeira' Henriques . . . 18875 1 5 David Craik . J. . 18875 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18875 _Assembly.ID 1 _Assembly.Name '[Aba5,14]BTD-2, cyclic peptide' _Assembly.BMRB_code . _Assembly.Number_of_components 5 _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 [Aba5,14]BTD-2 1 $Aba5_14_BTD-2 A . yes native no no . . . 18875 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_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_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 [Aba5,14]BTD-2 1 CYS 3 3 SG . 1 [Aba5,14]BTD-2 1 CYS 16 16 SG 1 [Aba5,14]BTD-2 3 CYS SG 1 [Aba5,14]BTD-2 16 CYS SG 18875 1 2 disulfide single . 1 [Aba5,14]BTD-2 1 CYS 7 7 SG . 1 [Aba5,14]BTD-2 1 CYS 12 12 SG 1 [Aba5,14]BTD-2 7 CYS SG 1 [Aba5,14]BTD-2 12 CYS SG 18875 1 3 peptide single . 1 [Aba5,14]BTD-2 1 GLY 1 1 N . 1 [Aba5,14]BTD-2 1 ARG 18 18 C 1 [Aba5,14]BTD-2 1 GLY N 1 [Aba5,14]BTD-2 18 ARG C 18875 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Aba5_14_BTD-2 _Entity.Sf_category entity _Entity.Sf_framecode Aba5_14_BTD-2 _Entity.Entry_ID 18875 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name [Aba5,14]BTD-2 _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 GVCRXVCRRGVCRXVCRR _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'This is a head-to-tail cyclic peptide with a peptide bond between Arg18 and Gly1. Residues 5 and 14 are alpha-aminobutyric acid Aba (B)' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 18 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1884.371 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 18875 1 2 . VAL . 18875 1 3 . CYS . 18875 1 4 . ARG . 18875 1 5 . ABU . 18875 1 6 . VAL . 18875 1 7 . CYS . 18875 1 8 . ARG . 18875 1 9 . ARG . 18875 1 10 . GLY . 18875 1 11 . VAL . 18875 1 12 . CYS . 18875 1 13 . ARG . 18875 1 14 . ABU . 18875 1 15 . VAL . 18875 1 16 . CYS . 18875 1 17 . ARG . 18875 1 18 . ARG . 18875 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 18875 1 . VAL 2 2 18875 1 . CYS 3 3 18875 1 . ARG 4 4 18875 1 . ABU 5 5 18875 1 . VAL 6 6 18875 1 . CYS 7 7 18875 1 . ARG 8 8 18875 1 . ARG 9 9 18875 1 . GLY 10 10 18875 1 . VAL 11 11 18875 1 . CYS 12 12 18875 1 . ARG 13 13 18875 1 . ABU 14 14 18875 1 . VAL 15 15 18875 1 . CYS 16 16 18875 1 . ARG 17 17 18875 1 . ARG 18 18 18875 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 18875 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Aba5_14_BTD-2 . 9555 organism . 'Papio anubis' 'Olive Baboon' . . Eukaryota Metazoa Papio anubis . . . . . . . . . . . . . . . . . . '[Aba5,14]BTD-2 is an analogue of naturally-occurring BTD-2 from Papio anubis' . . 18875 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 18875 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Aba5_14_BTD-2 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'Solid phase peptide synthesis' . . 18875 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ABU _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ABU _Chem_comp.Entry_ID 18875 _Chem_comp.ID ABU _Chem_comp.Provenance PDB _Chem_comp.Name 'GAMMA-AMINO-BUTANOIC ACID' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ABU _Chem_comp.PDB_code ABU _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 . _Chem_comp.Three_letter_code ABU _Chem_comp.Number_atoms_all 16 _Chem_comp.Number_atoms_nh 7 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(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 . _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 'GAMMA(AMINO)-BUTYRIC ACID' _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1QUR _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 BTCSSZJGUNDROE-UHFFFAOYSA-N InChIKey InChI 1.03 18875 ABU C(CC(=O)O)CN SMILES 'OpenEye OEToolkits' 1.7.0 18875 ABU C(CC(=O)O)CN SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 18875 ABU InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) InChI InChI 1.03 18875 ABU NCCCC(O)=O SMILES CACTVS 3.370 18875 ABU NCCCC(O)=O SMILES_CANONICAL CACTVS 3.370 18875 ABU O=C(O)CCCN SMILES ACDLabs 12.01 18875 ABU 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 '4-aminobutanoic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 18875 ABU '4-azanylbutanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 18875 ABU 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 . . . . 13.246 . -18.712 . 19.165 . 3.318 0.347 -0.032 1 . 18875 ABU CA CA CA CA . C . . N 0 . . . 1 no no . . . . 12.063 . -19.105 . 18.351 . 2.177 -0.578 -0.010 2 . 18875 ABU CB CB CB CB . C . . N 0 . . . 1 no no . . . . 11.695 . -20.569 . 18.523 . 0.872 0.221 -0.016 3 . 18875 ABU CG CG CG CG . C . . N 0 . . . 1 no no . . . . 10.628 . -21.063 . 17.545 . -0.316 -0.743 0.006 4 . 18875 ABU CD CD CD CD . C . . N 0 . . . 1 no no . . . . 11.230 . -21.255 . 16.152 . -1.601 0.044 0.001 5 . 18875 ABU OE1 OE1 OE1 OE1 . O . . N 0 . . . 1 no no . . . . 12.260 . -21.917 . 15.994 . -1.570 1.252 -0.019 6 . 18875 ABU OE2 OE2 OE2 OE2 . O . . N 0 . . . 1 no yes . . . . 10.626 . -20.688 . 15.093 . -2.780 -0.596 0.018 7 . 18875 ABU H H H H . H . . N 0 . . . 1 no no . . . . 13.446 . -17.744 . 19.017 . 3.272 0.997 0.739 8 . 18875 ABU HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no yes . . . . 13.051 . -18.868 . 20.133 . 4.192 -0.156 -0.028 9 . 18875 ABU HA1 HA1 HA1 HA1 . H . . N 0 . . . 1 no no . . . . 11.206 . -18.492 . 18.665 . 2.214 -1.220 -0.890 10 . 18875 ABU HA2 HA2 HA2 HA2 . H . . N 0 . . . 1 no no . . . . 12.296 . -18.927 . 17.291 . 2.224 -1.191 0.890 11 . 18875 ABU HB1 HB1 HB1 HB1 . H . . N 0 . . . 1 no no . . . . 12.604 . -21.168 . 18.365 . 0.836 0.863 0.864 12 . 18875 ABU HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 no no . . . . 11.308 . -20.704 . 19.544 . 0.826 0.834 -0.916 13 . 18875 ABU HG1 HG1 HG1 HG1 . H . . N 0 . . . 1 no no . . . . 10.229 . -22.024 . 17.901 . -0.279 -1.385 -0.874 14 . 18875 ABU HG2 HG2 HG2 HG2 . H . . N 0 . . . 1 no no . . . . 9.818 . -20.321 . 17.489 . -0.269 -1.356 0.906 15 . 18875 ABU HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no yes . . . . 11.114 . -20.891 . 14.304 . -3.578 -0.049 0.013 16 . 18875 ABU 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 . 18875 ABU 2 . SING N H no N 2 . 18875 ABU 3 . SING N HN2 no N 3 . 18875 ABU 4 . SING CA CB no N 4 . 18875 ABU 5 . SING CA HA1 no N 5 . 18875 ABU 6 . SING CA HA2 no N 6 . 18875 ABU 7 . SING CB CG no N 7 . 18875 ABU 8 . SING CB HB1 no N 8 . 18875 ABU 9 . SING CB HB2 no N 9 . 18875 ABU 10 . SING CG CD no N 10 . 18875 ABU 11 . SING CG HG1 no N 11 . 18875 ABU 12 . SING CG HG2 no N 12 . 18875 ABU 13 . DOUB CD OE1 no N 13 . 18875 ABU 14 . SING CD OE2 no N 14 . 18875 ABU 15 . SING OE2 HE2 no N 15 . 18875 ABU stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_H2O_D2Osample _Sample.Sf_category sample _Sample.Sf_framecode H2O_D2Osample _Sample.Entry_ID 18875 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.6 mM, pH 4' _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 [Aba5,14]BTD-2 'natural abundance' . . 1 $Aba5_14_BTD-2 . . 0.6 . . mM . . . . 18875 1 2 DSS 'natural abundance' . . . . . . 10 . . ug . . . . 18875 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18875 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18875 1 stop_ save_ save_D2Osample _Sample.Sf_category sample _Sample.Sf_framecode D2Osample _Sample.Entry_ID 18875 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.6 mM, pH 4' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 [Aba5,14]BTD-2 'natural abundance' . . 1 $Aba5_14_BTD-2 . . 0.6 . . mM . . . . 18875 2 2 DSS 'natural abundance' . . . . . . 10 . . ug . . . . 18875 2 3 D2O 'natural abundance' . . . . . . 100 . . % . . . . 18875 2 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 18875 _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 pH 4 . pH 18875 1 pressure 1 . atm 18875 1 temperature 298 . K 18875 1 stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr _Software.Sf_category software _Software.Sf_framecode CcpNmr _Software.Entry_ID 18875 _Software.ID 1 _Software.Name CcpNMR _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . http://www.ccpn.ac.uk/software/analysis 18875 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18875 1 'data analysis' 18875 1 'peak picking' 18875 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18875 _Software.ID 2 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 18875 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18875 2 processing 18875 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 18875 _Software.ID 3 _Software.Name CYANA _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 18875 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18875 3 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 18875 _Software.ID 4 _Software.Name CNS _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 18875 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 18875 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18875 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18875 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 18875 _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 spectrometer_1 Bruker Avance . 500 . . . 18875 1 2 spectrometer_2 Bruker Avance . 600 . . . 18875 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 18875 _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 1H-1H TOCSY' no . . . . . . . . . . 1 $H2O_D2Osample isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18875 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $H2O_D2Osample isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18875 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $D2Osample isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18875 1 4 '2D DQF-COSY' no . . . . . . . . . . 1 $H2O_D2Osample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18875 1 5 '2D 1H-1H ECOSY' no . . . . . . . . . . 2 $D2Osample isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18875 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18875 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 internal indirect 0.251449530 . . . . . . . . . 18875 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18875 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18875 _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 $chemical_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' . . . 18875 1 3 '2D 1H-13C HSQC' . . . 18875 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.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY H H 1 8.688 0.002 . 1 . . . . 1 GLY H . 18875 1 2 . 1 1 1 1 GLY HA2 H 1 3.602 0.003 . 2 . . . . 1 GLY HA2 . 18875 1 3 . 1 1 1 1 GLY HA3 H 1 4.176 0.004 . 2 . . . . 1 GLY HA3 . 18875 1 4 . 1 1 1 1 GLY CA C 13 45.255 0.01 . 1 . . . . 1 GLY CA . 18875 1 5 . 1 1 2 2 VAL H H 1 7.800 0.002 . 1 . . . . 2 VAL H . 18875 1 6 . 1 1 2 2 VAL HA H 1 4.275 0.002 . 1 . . . . 2 VAL HA . 18875 1 7 . 1 1 2 2 VAL HB H 1 2.132 0.009 . 1 . . . . 2 VAL HB . 18875 1 8 . 1 1 2 2 VAL HG11 H 1 0.938 0.003 . 2 . . . . 2 VAL QQG . 18875 1 9 . 1 1 2 2 VAL HG12 H 1 0.938 0.003 . 2 . . . . 2 VAL QQG . 18875 1 10 . 1 1 2 2 VAL HG13 H 1 0.938 0.003 . 2 . . . . 2 VAL QQG . 18875 1 11 . 1 1 2 2 VAL HG21 H 1 0.938 0.003 . 2 . . . . 2 VAL QQG . 18875 1 12 . 1 1 2 2 VAL HG22 H 1 0.938 0.003 . 2 . . . . 2 VAL QQG . 18875 1 13 . 1 1 2 2 VAL HG23 H 1 0.938 0.003 . 2 . . . . 2 VAL QQG . 18875 1 14 . 1 1 2 2 VAL CA C 13 61.930 0.01 . 1 . . . . 2 VAL CA . 18875 1 15 . 1 1 2 2 VAL CB C 13 33.240 0.01 . 1 . . . . 2 VAL CB . 18875 1 16 . 1 1 2 2 VAL CG1 C 13 20.894 0.01 . 2 . . . . 2 VAL CG1 . 18875 1 17 . 1 1 2 2 VAL CG2 C 13 20.894 0.01 . 2 . . . . 2 VAL CG2 . 18875 1 18 . 1 1 3 3 CYS H H 1 9.072 0.01 . 1 . . . . 3 CYS H . 18875 1 19 . 1 1 3 3 CYS HA H 1 5.481 0.002 . 1 . . . . 3 CYS HA . 18875 1 20 . 1 1 3 3 CYS HB2 H 1 2.974 0.003 . 2 . . . . 3 CYS HB2 . 18875 1 21 . 1 1 3 3 CYS HB3 H 1 2.584 0.002 . 2 . . . . 3 CYS HB3 . 18875 1 22 . 1 1 3 3 CYS CA C 13 55.307 0.01 . 1 . . . . 3 CYS CA . 18875 1 23 . 1 1 3 3 CYS CB C 13 46.464 0.034 . 1 . . . . 3 CYS CB . 18875 1 24 . 1 1 4 4 ARG H H 1 8.701 0.001 . 1 . . . . 4 ARG H . 18875 1 25 . 1 1 4 4 ARG HA H 1 4.650 0.003 . 1 . . . . 4 ARG HA . 18875 1 26 . 1 1 4 4 ARG HB2 H 1 1.834 0.001 . 2 . . . . 4 ARG HB2 . 18875 1 27 . 1 1 4 4 ARG HB3 H 1 1.766 0.002 . 2 . . . . 4 ARG HB3 . 18875 1 28 . 1 1 4 4 ARG HG2 H 1 1.600 0.012 . 2 . . . . 4 ARG HG2 . 18875 1 29 . 1 1 4 4 ARG HG3 H 1 1.535 0.009 . 2 . . . . 4 ARG HG3 . 18875 1 30 . 1 1 4 4 ARG HD2 H 1 3.188 0.002 . 2 . . . . 4 ARG QD . 18875 1 31 . 1 1 4 4 ARG HD3 H 1 3.188 0.002 . 2 . . . . 4 ARG QD . 18875 1 32 . 1 1 4 4 ARG HE H 1 7.137 0.01 . 1 . . . . 4 ARG HE . 18875 1 33 . 1 1 4 4 ARG CA C 13 54.333 0.01 . 1 . . . . 4 ARG CA . 18875 1 34 . 1 1 4 4 ARG CB C 13 33.653 0.016 . 1 . . . . 4 ARG CB . 18875 1 35 . 1 1 4 4 ARG CG C 13 27.079 0.01 . 1 . . . . 4 ARG CG . 18875 1 36 . 1 1 4 4 ARG CD C 13 43.370 0.01 . 1 . . . . 4 ARG CD . 18875 1 37 . 1 1 5 5 ABU CA C 13 57.902 0.01 . 1 . . . . 5 ABA CA . 18875 1 38 . 1 1 5 5 ABU CB C 13 27.157 0.01 . 1 . . . . 5 ABA CB . 18875 1 39 . 1 1 5 5 ABU H H 1 8.693 0.002 . 1 . . . . 5 ABA H . 18875 1 40 . 1 1 5 5 ABU HA H 1 4.559 0.004 . 1 . . . . 5 ABA HA . 18875 1 41 . 1 1 5 5 ABU HG H 1 0.814 0.002 . 1 . . . . 5 ABA HG . 18875 1 42 . 1 1 5 5 ABU HB1 H 1 1.663 0.01 . 1 . . . . 5 ABA QB . 18875 1 43 . 1 1 5 5 ABU HB2 H 1 1.663 0.01 . 1 . . . . 5 ABA QB . 18875 1 44 . 1 1 6 6 VAL H H 1 8.989 0.001 . 1 . . . . 6 VAL H . 18875 1 45 . 1 1 6 6 VAL HA H 1 4.302 0.003 . 1 . . . . 6 VAL HA . 18875 1 46 . 1 1 6 6 VAL HB H 1 2.007 0.001 . 1 . . . . 6 VAL HB . 18875 1 47 . 1 1 6 6 VAL HG11 H 1 0.929 0.006 . 2 . . . . 6 VAL QQG . 18875 1 48 . 1 1 6 6 VAL HG12 H 1 0.929 0.006 . 2 . . . . 6 VAL QQG . 18875 1 49 . 1 1 6 6 VAL HG13 H 1 0.929 0.006 . 2 . . . . 6 VAL QQG . 18875 1 50 . 1 1 6 6 VAL HG21 H 1 0.929 0.006 . 2 . . . . 6 VAL QQG . 18875 1 51 . 1 1 6 6 VAL HG22 H 1 0.929 0.006 . 2 . . . . 6 VAL QQG . 18875 1 52 . 1 1 6 6 VAL HG23 H 1 0.929 0.006 . 2 . . . . 6 VAL QQG . 18875 1 53 . 1 1 6 6 VAL CA C 13 61.833 0.01 . 1 . . . . 6 VAL CA . 18875 1 54 . 1 1 6 6 VAL CB C 13 34.385 0.01 . 1 . . . . 6 VAL CB . 18875 1 55 . 1 1 6 6 VAL CG1 C 13 20.894 0.01 . 2 . . . . 6 VAL CG1 . 18875 1 56 . 1 1 6 6 VAL CG2 C 13 20.894 0.01 . 2 . . . . 6 VAL CG2 . 18875 1 57 . 1 1 7 7 CYS H H 1 9.093 0.001 . 1 . . . . 7 CYS H . 18875 1 58 . 1 1 7 7 CYS HA H 1 5.583 0.002 . 1 . . . . 7 CYS HA . 18875 1 59 . 1 1 7 7 CYS HB2 H 1 3.087 0.002 . 2 . . . . 7 CYS HB2 . 18875 1 60 . 1 1 7 7 CYS HB3 H 1 2.650 0.002 . 2 . . . . 7 CYS HB3 . 18875 1 61 . 1 1 7 7 CYS CA C 13 55.198 0.01 . 1 . . . . 7 CYS CA . 18875 1 62 . 1 1 7 7 CYS CB C 13 47.739 0.01 . 1 . . . . 7 CYS CB . 18875 1 63 . 1 1 8 8 ARG H H 1 8.684 0.003 . 1 . . . . 8 ARG H . 18875 1 64 . 1 1 8 8 ARG HA H 1 4.507 0.001 . 1 . . . . 8 ARG HA . 18875 1 65 . 1 1 8 8 ARG HB2 H 1 1.777 0.001 . 2 . . . . 8 ARG QB . 18875 1 66 . 1 1 8 8 ARG HB3 H 1 1.777 0.001 . 2 . . . . 8 ARG QB . 18875 1 67 . 1 1 8 8 ARG HG2 H 1 1.519 0.001 . 2 . . . . 8 ARG HG2 . 18875 1 68 . 1 1 8 8 ARG HG3 H 1 1.625 0.002 . 2 . . . . 8 ARG HG3 . 18875 1 69 . 1 1 8 8 ARG HD2 H 1 3.207 0.003 . 2 . . . . 8 ARG QD . 18875 1 70 . 1 1 8 8 ARG HD3 H 1 3.207 0.003 . 2 . . . . 8 ARG QD . 18875 1 71 . 1 1 8 8 ARG HE H 1 7.225 0.01 . 1 . . . . 8 ARG HE . 18875 1 72 . 1 1 8 8 ARG CA C 13 55.577 0.01 . 1 . . . . 8 ARG CA . 18875 1 73 . 1 1 8 8 ARG CB C 13 32.596 0.01 . 1 . . . . 8 ARG CB . 18875 1 74 . 1 1 8 8 ARG CG C 13 27.139 0.001 . 1 . . . . 8 ARG CG . 18875 1 75 . 1 1 8 8 ARG CD C 13 43.265 0.01 . 1 . . . . 8 ARG CD . 18875 1 76 . 1 1 9 9 ARG H H 1 9.602 0.001 . 1 . . . . 9 ARG H . 18875 1 77 . 1 1 9 9 ARG HA H 1 3.911 0.003 . 1 . . . . 9 ARG HA . 18875 1 78 . 1 1 9 9 ARG HB2 H 1 2.085 0.008 . 2 . . . . 9 ARG HB2 . 18875 1 79 . 1 1 9 9 ARG HB3 H 1 1.830 0.002 . 2 . . . . 9 ARG HB3 . 18875 1 80 . 1 1 9 9 ARG HG2 H 1 1.633 0.001 . 2 . . . . 9 ARG QG . 18875 1 81 . 1 1 9 9 ARG HG3 H 1 1.633 0.001 . 2 . . . . 9 ARG QG . 18875 1 82 . 1 1 9 9 ARG HD2 H 1 3.226 0.002 . 2 . . . . 9 ARG QD . 18875 1 83 . 1 1 9 9 ARG HD3 H 1 3.226 0.002 . 2 . . . . 9 ARG QD . 18875 1 84 . 1 1 9 9 ARG HE H 1 7.230 0.01 . 1 . . . . 9 ARG HE . 18875 1 85 . 1 1 9 9 ARG CA C 13 57.091 0.01 . 1 . . . . 9 ARG CA . 18875 1 86 . 1 1 9 9 ARG CB C 13 28.163 0.01 . 1 . . . . 9 ARG CB . 18875 1 87 . 1 1 9 9 ARG CG C 13 27.774 0.01 . 1 . . . . 9 ARG CG . 18875 1 88 . 1 1 9 9 ARG CD C 13 43.300 0.01 . 1 . . . . 9 ARG CD . 18875 1 89 . 1 1 10 10 GLY H H 1 8.688 0.002 . 1 . . . . 10 GLY H . 18875 1 90 . 1 1 10 10 GLY HA2 H 1 3.602 0.003 . 2 . . . . 10 GLY HA2 . 18875 1 91 . 1 1 10 10 GLY HA3 H 1 4.176 0.004 . 2 . . . . 10 GLY HA3 . 18875 1 92 . 1 1 10 10 GLY CA C 13 45.255 0.01 . 1 . . . . 10 GLY CA . 18875 1 93 . 1 1 11 11 VAL H H 1 7.800 0.002 . 1 . . . . 11 VAL H . 18875 1 94 . 1 1 11 11 VAL HA H 1 4.275 0.002 . 1 . . . . 11 VAL HA . 18875 1 95 . 1 1 11 11 VAL HB H 1 2.132 0.009 . 1 . . . . 11 VAL HB . 18875 1 96 . 1 1 11 11 VAL HG11 H 1 0.938 0.003 . 2 . . . . 11 VAL QQG . 18875 1 97 . 1 1 11 11 VAL HG12 H 1 0.938 0.003 . 2 . . . . 11 VAL QQG . 18875 1 98 . 1 1 11 11 VAL HG13 H 1 0.938 0.003 . 2 . . . . 11 VAL QQG . 18875 1 99 . 1 1 11 11 VAL HG21 H 1 0.938 0.003 . 2 . . . . 11 VAL QQG . 18875 1 100 . 1 1 11 11 VAL HG22 H 1 0.938 0.003 . 2 . . . . 11 VAL QQG . 18875 1 101 . 1 1 11 11 VAL HG23 H 1 0.938 0.003 . 2 . . . . 11 VAL QQG . 18875 1 102 . 1 1 11 11 VAL CA C 13 61.930 0.01 . 1 . . . . 11 VAL CA . 18875 1 103 . 1 1 11 11 VAL CB C 13 33.240 0.01 . 1 . . . . 11 VAL CB . 18875 1 104 . 1 1 11 11 VAL CG1 C 13 20.894 0.01 . 2 . . . . 11 VAL CG1 . 18875 1 105 . 1 1 11 11 VAL CG2 C 13 20.894 0.01 . 2 . . . . 11 VAL CG2 . 18875 1 106 . 1 1 12 12 CYS H H 1 9.072 0.01 . 1 . . . . 12 CYS H . 18875 1 107 . 1 1 12 12 CYS HA H 1 5.481 0.002 . 1 . . . . 12 CYS HA . 18875 1 108 . 1 1 12 12 CYS HB2 H 1 2.974 0.003 . 2 . . . . 12 CYS HB2 . 18875 1 109 . 1 1 12 12 CYS HB3 H 1 2.584 0.002 . 2 . . . . 12 CYS HB3 . 18875 1 110 . 1 1 12 12 CYS CA C 13 55.307 0.01 . 1 . . . . 12 CYS CA . 18875 1 111 . 1 1 12 12 CYS CB C 13 46.464 0.034 . 1 . . . . 12 CYS CB . 18875 1 112 . 1 1 13 13 ARG H H 1 8.701 0.001 . 1 . . . . 13 ARG H . 18875 1 113 . 1 1 13 13 ARG HA H 1 4.650 0.003 . 1 . . . . 13 ARG HA . 18875 1 114 . 1 1 13 13 ARG HB2 H 1 1.834 0.001 . 2 . . . . 13 ARG HB2 . 18875 1 115 . 1 1 13 13 ARG HB3 H 1 1.766 0.002 . 2 . . . . 13 ARG HB3 . 18875 1 116 . 1 1 13 13 ARG HG2 H 1 1.600 0.012 . 2 . . . . 13 ARG HG2 . 18875 1 117 . 1 1 13 13 ARG HG3 H 1 1.535 0.009 . 2 . . . . 13 ARG HG3 . 18875 1 118 . 1 1 13 13 ARG HD2 H 1 3.188 0.002 . 2 . . . . 13 ARG QD . 18875 1 119 . 1 1 13 13 ARG HD3 H 1 3.188 0.002 . 2 . . . . 13 ARG QD . 18875 1 120 . 1 1 13 13 ARG HE H 1 7.137 0.01 . 1 . . . . 13 ARG HE . 18875 1 121 . 1 1 13 13 ARG CA C 13 54.333 0.01 . 1 . . . . 13 ARG CA . 18875 1 122 . 1 1 13 13 ARG CB C 13 33.653 0.016 . 1 . . . . 13 ARG CB . 18875 1 123 . 1 1 13 13 ARG CG C 13 27.079 0.01 . 1 . . . . 13 ARG CG . 18875 1 124 . 1 1 13 13 ARG CD C 13 43.370 0.01 . 1 . . . . 13 ARG CD . 18875 1 125 . 1 1 14 14 ABU CA C 13 57.902 0.01 . 1 . . . . 14 ABA CA . 18875 1 126 . 1 1 14 14 ABU CB C 13 27.157 0.01 . 1 . . . . 14 ABA CB . 18875 1 127 . 1 1 14 14 ABU H H 1 8.693 0.002 . 1 . . . . 14 ABA H . 18875 1 128 . 1 1 14 14 ABU HA H 1 4.559 0.004 . 1 . . . . 14 ABA HA . 18875 1 129 . 1 1 14 14 ABU HG H 1 0.814 0.002 . 1 . . . . 14 ABA HG . 18875 1 130 . 1 1 14 14 ABU HB1 H 1 1.663 0.01 . 1 . . . . 14 ABA QB . 18875 1 131 . 1 1 14 14 ABU HB2 H 1 1.663 0.01 . 1 . . . . 14 ABA QB . 18875 1 132 . 1 1 15 15 VAL H H 1 8.989 0.001 . 1 . . . . 15 VAL H . 18875 1 133 . 1 1 15 15 VAL HA H 1 4.302 0.003 . 1 . . . . 15 VAL HA . 18875 1 134 . 1 1 15 15 VAL HB H 1 2.007 0.001 . 1 . . . . 15 VAL HB . 18875 1 135 . 1 1 15 15 VAL HG11 H 1 0.929 0.006 . 2 . . . . 15 VAL QQG . 18875 1 136 . 1 1 15 15 VAL HG12 H 1 0.929 0.006 . 2 . . . . 15 VAL QQG . 18875 1 137 . 1 1 15 15 VAL HG13 H 1 0.929 0.006 . 2 . . . . 15 VAL QQG . 18875 1 138 . 1 1 15 15 VAL HG21 H 1 0.929 0.006 . 2 . . . . 15 VAL QQG . 18875 1 139 . 1 1 15 15 VAL HG22 H 1 0.929 0.006 . 2 . . . . 15 VAL QQG . 18875 1 140 . 1 1 15 15 VAL HG23 H 1 0.929 0.006 . 2 . . . . 15 VAL QQG . 18875 1 141 . 1 1 15 15 VAL CA C 13 61.833 0.01 . 1 . . . . 15 VAL CA . 18875 1 142 . 1 1 15 15 VAL CB C 13 34.385 0.01 . 1 . . . . 15 VAL CB . 18875 1 143 . 1 1 15 15 VAL CG1 C 13 20.894 0.01 . 2 . . . . 15 VAL CG1 . 18875 1 144 . 1 1 15 15 VAL CG2 C 13 20.894 0.01 . 2 . . . . 15 VAL CG2 . 18875 1 145 . 1 1 16 16 CYS H H 1 9.093 0.001 . 1 . . . . 16 CYS H . 18875 1 146 . 1 1 16 16 CYS HA H 1 5.583 0.002 . 1 . . . . 16 CYS HA . 18875 1 147 . 1 1 16 16 CYS HB2 H 1 3.087 0.002 . 2 . . . . 16 CYS HB2 . 18875 1 148 . 1 1 16 16 CYS HB3 H 1 2.650 0.002 . 2 . . . . 16 CYS HB3 . 18875 1 149 . 1 1 16 16 CYS CA C 13 55.198 0.01 . 1 . . . . 16 CYS CA . 18875 1 150 . 1 1 16 16 CYS CB C 13 47.739 0.01 . 1 . . . . 16 CYS CB . 18875 1 151 . 1 1 17 17 ARG H H 1 8.684 0.003 . 1 . . . . 17 ARG H . 18875 1 152 . 1 1 17 17 ARG HA H 1 4.507 0.001 . 1 . . . . 17 ARG HA . 18875 1 153 . 1 1 17 17 ARG HB2 H 1 1.777 0.001 . 2 . . . . 17 ARG QB . 18875 1 154 . 1 1 17 17 ARG HB3 H 1 1.777 0.001 . 2 . . . . 17 ARG QB . 18875 1 155 . 1 1 17 17 ARG HG2 H 1 1.519 0.001 . 2 . . . . 17 ARG HG2 . 18875 1 156 . 1 1 17 17 ARG HG3 H 1 1.625 0.002 . 2 . . . . 17 ARG HG3 . 18875 1 157 . 1 1 17 17 ARG HD2 H 1 3.207 0.003 . 2 . . . . 17 ARG QD . 18875 1 158 . 1 1 17 17 ARG HD3 H 1 3.207 0.003 . 2 . . . . 17 ARG QD . 18875 1 159 . 1 1 17 17 ARG HE H 1 7.225 0.01 . 1 . . . . 17 ARG HE . 18875 1 160 . 1 1 17 17 ARG CA C 13 55.577 0.01 . 1 . . . . 17 ARG CA . 18875 1 161 . 1 1 17 17 ARG CB C 13 32.596 0.01 . 1 . . . . 17 ARG CB . 18875 1 162 . 1 1 17 17 ARG CG C 13 27.139 0.001 . 1 . . . . 17 ARG CG . 18875 1 163 . 1 1 17 17 ARG CD C 13 43.265 0.01 . 1 . . . . 17 ARG CD . 18875 1 164 . 1 1 18 18 ARG H H 1 9.602 0.001 . 1 . . . . 18 ARG H . 18875 1 165 . 1 1 18 18 ARG HA H 1 3.911 0.003 . 1 . . . . 18 ARG HA . 18875 1 166 . 1 1 18 18 ARG HB2 H 1 2.085 0.008 . 2 . . . . 18 ARG HB2 . 18875 1 167 . 1 1 18 18 ARG HB3 H 1 1.830 0.002 . 2 . . . . 18 ARG HB3 . 18875 1 168 . 1 1 18 18 ARG HG2 H 1 1.633 0.001 . 2 . . . . 18 ARG QG . 18875 1 169 . 1 1 18 18 ARG HG3 H 1 1.633 0.001 . 2 . . . . 18 ARG QG . 18875 1 170 . 1 1 18 18 ARG HD2 H 1 3.226 0.002 . 2 . . . . 18 ARG QD . 18875 1 171 . 1 1 18 18 ARG HD3 H 1 3.226 0.002 . 2 . . . . 18 ARG QD . 18875 1 172 . 1 1 18 18 ARG HE H 1 7.230 0.01 . 1 . . . . 18 ARG HE . 18875 1 173 . 1 1 18 18 ARG CA C 13 57.091 0.01 . 1 . . . . 18 ARG CA . 18875 1 174 . 1 1 18 18 ARG CB C 13 28.163 0.01 . 1 . . . . 18 ARG CB . 18875 1 175 . 1 1 18 18 ARG CG C 13 27.774 0.01 . 1 . . . . 18 ARG CG . 18875 1 176 . 1 1 18 18 ARG CD C 13 43.300 0.01 . 1 . . . . 18 ARG CD . 18875 1 stop_ save_