data_4640 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4640 _Entry.Title ; Solution structure and activity of the four disulfide bond Mediterranean mussel defensin MGD-1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-08-08 _Entry.Accession_date 2001-03-16 _Entry.Last_release_date 2001-03-16 _Entry.Original_release_date 2001-03-16 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Y. Yang . S. . . 4640 2 G. Mitta . . . . 4640 3 A. Chavanieu . . . . 4640 4 B. Calas . . . . 4640 5 J. Sanchez . F. . . 4640 6 P. Roch . . . . 4640 7 A. Aumelas . . . . 4640 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4640 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 236 4640 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2008-07-16 . update BMRB 'Updating non-standard residue' 4640 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4640 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 11087396 _Citation.Full_citation . _Citation.Title ; Solution structure and activity of the four disulfide bond Mediterranean mussel defensin MGD-1 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 39 _Citation.Journal_issue . _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 14436 _Citation.Page_last 14447 _Citation.Year 2000 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Y. Yang . S. . . 4640 1 2 G. Mitta . . . . 4640 1 3 A. Chavanieu . . . . 4640 1 4 B. Calas . . . . 4640 1 5 J. Sanchez . F. . . 4640 1 6 P. Roch . . . . 4640 1 7 A. Aumelas . . . . 4640 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Cystine stabilized alpha-beta motif' 4640 1 Defensin 4640 1 antibacterial 4640 1 'disulfide bond' 4640 1 synthesis 4640 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_MGD-1 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_MGD-1 _Assembly.Entry_ID 4640 _Assembly.ID 1 _Assembly.Name 'DEFENSIN MGD-1' _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 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4640 1 stop_ 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 'DEFENSIN MGD-1' 1 $MGD-1 . . yes native . . . . . 4640 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 4 4 SG . 1 . 1 CYS 25 25 SG . . . . . . . . . . . . 4640 1 2 disulfide single . 1 . 1 CYS 10 10 SG . 1 . 1 CYS 33 33 SG . . . . . . . . . . . . 4640 1 3 disulfide single . 1 . 1 CYS 14 14 SG . 1 . 1 CYS 35 35 SG . . . . . . . . . . . . 4640 1 4 disulfide single . 1 . 1 CYS 21 21 SG . 1 . 1 CYS 38 38 SG . . . . . . . . . . . . 4640 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1FJN . . . . . . 4640 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'DEFENSIN MGD-1' system 4640 1 MGD-1 abbreviation 4640 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MGD-1 _Entity.Sf_category entity _Entity.Sf_framecode MGD-1 _Entity.Entry_ID 4640 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'DEFENSIN MGD-1' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GFGCPNNYQCHRHCKSIPGR CGGYCGGWHRLRCTCYRCGX ; _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 . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 40 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-03-24 _Entity.DB_query_revised_last_date 2008-03-03 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . no PDB 1FJN . 'A Chain A, Solution Structure And ActivityOf The Four Disulfide Bond Mediterranean MusselDefensin Mgd-1' . . . . . 100.00 39 100 100 7e-21 . . . . 4640 1 . no GenBank AAD45117.1 . 'MGD1 antimicrobial peptide precursor[Mytilus galloprovincialis]' . . . . . 68.42 57 100 100 9e-19 . . . . 4640 1 . no SWISS-PROT P80571 . 'DEFI_MYTGA Defensin MGD-1 precursor' . . . . . 65.00 60 100 100 7e-21 . . . . 4640 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'DEFENSIN MGD-1' common 4640 1 MGD-1 abbreviation 4640 1 stop_ 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 . 4640 1 2 . PHE . 4640 1 3 . GLY . 4640 1 4 . CYS . 4640 1 5 . PRO . 4640 1 6 . ASN . 4640 1 7 . ASN . 4640 1 8 . TYR . 4640 1 9 . GLN . 4640 1 10 . CYS . 4640 1 11 . HIS . 4640 1 12 . ARG . 4640 1 13 . HIS . 4640 1 14 . CYS . 4640 1 15 . LYS . 4640 1 16 . SER . 4640 1 17 . ILE . 4640 1 18 . PRO . 4640 1 19 . GLY . 4640 1 20 . ARG . 4640 1 21 . CYS . 4640 1 22 . GLY . 4640 1 23 . GLY . 4640 1 24 . TYR . 4640 1 25 . CYS . 4640 1 26 . GLY . 4640 1 27 . GLY . 4640 1 28 . TRP . 4640 1 29 . HIS . 4640 1 30 . ARG . 4640 1 31 . LEU . 4640 1 32 . ARG . 4640 1 33 . CYS . 4640 1 34 . THR . 4640 1 35 . CYS . 4640 1 36 . TYR . 4640 1 37 . ARG . 4640 1 38 . CYS . 4640 1 39 . GLY . 4640 1 40 . NH2 . 4640 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 4640 1 . PHE 2 2 4640 1 . GLY 3 3 4640 1 . CYS 4 4 4640 1 . PRO 5 5 4640 1 . ASN 6 6 4640 1 . ASN 7 7 4640 1 . TYR 8 8 4640 1 . GLN 9 9 4640 1 . CYS 10 10 4640 1 . HIS 11 11 4640 1 . ARG 12 12 4640 1 . HIS 13 13 4640 1 . CYS 14 14 4640 1 . LYS 15 15 4640 1 . SER 16 16 4640 1 . ILE 17 17 4640 1 . PRO 18 18 4640 1 . GLY 19 19 4640 1 . ARG 20 20 4640 1 . CYS 21 21 4640 1 . GLY 22 22 4640 1 . GLY 23 23 4640 1 . TYR 24 24 4640 1 . CYS 25 25 4640 1 . GLY 26 26 4640 1 . GLY 27 27 4640 1 . TRP 28 28 4640 1 . HIS 29 29 4640 1 . ARG 30 30 4640 1 . LEU 31 31 4640 1 . ARG 32 32 4640 1 . CYS 33 33 4640 1 . THR 34 34 4640 1 . CYS 35 35 4640 1 . TYR 36 36 4640 1 . ARG 37 37 4640 1 . CYS 38 38 4640 1 . GLY 39 39 4640 1 . NH2 40 40 4640 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 4640 _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 $MGD-1 . 29158 organism . 'Mytilus galloprovincialis' 'Mediterranean mussel' . . Eukaryota Metazoa Mytilus galloprovincialis . . . . . . . . . . . . . 4640 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 4640 _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 $MGD-1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 4640 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 4640 _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 1999-07-08 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/H3N/h1H3 InChI InChI 1.02b 4640 NH2 N SMILES ACDLabs 10.04 4640 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 4640 NH2 [NH2] SMILES CACTVS 3.341 4640 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 4640 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 4640 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4640 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 4640 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4640 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 4640 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 4640 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 4640 NH2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN1 no N 1 . 4640 NH2 2 . SING N HN2 no N 2 . 4640 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4640 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'DEFENSIN MGD-1' . . . 1 $MGD-1 . . 3 . . mM . . . . 4640 1 2 H2O . . . . . . . 95 . . % . . . . 4640 1 3 D2O . . . . . . . 5 . . % . . . . 4640 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 4640 _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 3.3 . pH 4640 1 pressure 1 . atm 4640 1 temperature 285 . K 4640 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 4640 _Software.ID 1 _Software.Type . _Software.Name X-PLOR _Software.Version 3.1 _Software.DOI . _Software.Details Brunger loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 4640 1 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 4640 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4640 _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 AMX . 600 . . . 4640 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 4640 _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 COSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4640 1 2 TOCSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4640 1 3 NOESY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4640 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4640 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TSP 'methyl protons' . . . . ppm 0.0 . . 1.0 . . . . . 4640 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4640 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 COSY' 1 $sample_1 . 4640 1 2 TOCSY 1 $sample_1 . 4640 1 3 NOESY 1 $sample_1 . 4640 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY HA2 H 1 3.76 0.01 . 1 . . . . . . . . . 4640 1 2 . 1 1 1 1 GLY HA3 H 1 3.64 0.01 . 1 . . . . . . . . . 4640 1 3 . 1 1 2 2 PHE H H 1 8.55 0.01 . 1 . . . . . . . . . 4640 1 4 . 1 1 2 2 PHE HA H 1 3.96 0.01 . 1 . . . . . . . . . 4640 1 5 . 1 1 2 2 PHE HB2 H 1 2.99 0.01 . 1 . . . . . . . . . 4640 1 6 . 1 1 2 2 PHE HB3 H 1 2.72 0.01 . 1 . . . . . . . . . 4640 1 7 . 1 1 2 2 PHE HD1 H 1 7.18 0.01 . 1 . . . . . . . . . 4640 1 8 . 1 1 2 2 PHE HD2 H 1 7.18 0.01 . 1 . . . . . . . . . 4640 1 9 . 1 1 2 2 PHE HE1 H 1 6.82 0.01 . 1 . . . . . . . . . 4640 1 10 . 1 1 2 2 PHE HE2 H 1 6.82 0.01 . 1 . . . . . . . . . 4640 1 11 . 1 1 3 3 GLY H H 1 8.25 0.01 . 1 . . . . . . . . . 4640 1 12 . 1 1 3 3 GLY HA2 H 1 4.34 0.01 . 1 . . . . . . . . . 4640 1 13 . 1 1 3 3 GLY HA3 H 1 3.53 0.01 . 1 . . . . . . . . . 4640 1 14 . 1 1 4 4 CYS H H 1 7.99 0.01 . 1 . . . . . . . . . 4640 1 15 . 1 1 4 4 CYS HA H 1 4.79 0.01 . 1 . . . . . . . . . 4640 1 16 . 1 1 4 4 CYS HB2 H 1 4.29 0.01 . 1 . . . . . . . . . 4640 1 17 . 1 1 4 4 CYS HB3 H 1 2.81 0.01 . 1 . . . . . . . . . 4640 1 18 . 1 1 5 5 PRO HA H 1 4.88 0.01 . 1 . . . . . . . . . 4640 1 19 . 1 1 5 5 PRO HB2 H 1 2.43 0.01 . 2 . . . . . . . . . 4640 1 20 . 1 1 5 5 PRO HB3 H 1 2.25 0.01 . 2 . . . . . . . . . 4640 1 21 . 1 1 5 5 PRO HG2 H 1 1.92 0.01 . 2 . . . . . . . . . 4640 1 22 . 1 1 5 5 PRO HG3 H 1 1.71 0.01 . 2 . . . . . . . . . 4640 1 23 . 1 1 5 5 PRO HD2 H 1 3.49 0.01 . 1 . . . . . . . . . 4640 1 24 . 1 1 5 5 PRO HD3 H 1 3.49 0.01 . 1 . . . . . . . . . 4640 1 25 . 1 1 6 6 ASN H H 1 9.00 0.01 . 1 . . . . . . . . . 4640 1 26 . 1 1 6 6 ASN HA H 1 4.77 0.01 . 1 . . . . . . . . . 4640 1 27 . 1 1 6 6 ASN HB2 H 1 3.13 0.01 . 1 . . . . . . . . . 4640 1 28 . 1 1 6 6 ASN HB3 H 1 2.79 0.01 . 1 . . . . . . . . . 4640 1 29 . 1 1 6 6 ASN HD21 H 1 7.94 0.01 . 2 . . . . . . . . . 4640 1 30 . 1 1 6 6 ASN HD22 H 1 7.23 0.01 . 2 . . . . . . . . . 4640 1 31 . 1 1 7 7 ASN H H 1 9.78 0.01 . 1 . . . . . . . . . 4640 1 32 . 1 1 7 7 ASN HA H 1 4.58 0.01 . 1 . . . . . . . . . 4640 1 33 . 1 1 7 7 ASN HB2 H 1 3.04 0.01 . 1 . . . . . . . . . 4640 1 34 . 1 1 7 7 ASN HB3 H 1 2.83 0.01 . 1 . . . . . . . . . 4640 1 35 . 1 1 7 7 ASN HD21 H 1 7.82 0.01 . 2 . . . . . . . . . 4640 1 36 . 1 1 7 7 ASN HD22 H 1 7.25 0.01 . 2 . . . . . . . . . 4640 1 37 . 1 1 8 8 TYR H H 1 8.32 0.01 . 1 . . . . . . . . . 4640 1 38 . 1 1 8 8 TYR HA H 1 4.37 0.01 . 1 . . . . . . . . . 4640 1 39 . 1 1 8 8 TYR HB2 H 1 3.28 0.01 . 1 . . . . . . . . . 4640 1 40 . 1 1 8 8 TYR HB3 H 1 3.17 0.01 . 1 . . . . . . . . . 4640 1 41 . 1 1 8 8 TYR HD1 H 1 7.19 0.01 . 1 . . . . . . . . . 4640 1 42 . 1 1 8 8 TYR HD2 H 1 7.19 0.01 . 1 . . . . . . . . . 4640 1 43 . 1 1 8 8 TYR HE1 H 1 6.86 0.01 . 1 . . . . . . . . . 4640 1 44 . 1 1 8 8 TYR HE2 H 1 6.86 0.01 . 1 . . . . . . . . . 4640 1 45 . 1 1 9 9 GLN H H 1 7.96 0.01 . 1 . . . . . . . . . 4640 1 46 . 1 1 9 9 GLN HA H 1 3.98 0.01 . 1 . . . . . . . . . 4640 1 47 . 1 1 9 9 GLN HB2 H 1 2.30 0.01 . 1 . . . . . . . . . 4640 1 48 . 1 1 9 9 GLN HB3 H 1 2.12 0.01 . 1 . . . . . . . . . 4640 1 49 . 1 1 9 9 GLN HG2 H 1 2.56 0.01 . 2 . . . . . . . . . 4640 1 50 . 1 1 9 9 GLN HG3 H 1 2.46 0.01 . 2 . . . . . . . . . 4640 1 51 . 1 1 9 9 GLN HE21 H 1 7.62 0.01 . 2 . . . . . . . . . 4640 1 52 . 1 1 9 9 GLN HE22 H 1 7.07 0.01 . 2 . . . . . . . . . 4640 1 53 . 1 1 10 10 CYS H H 1 7.45 0.01 . 1 . . . . . . . . . 4640 1 54 . 1 1 10 10 CYS HA H 1 4.70 0.01 . 1 . . . . . . . . . 4640 1 55 . 1 1 10 10 CYS HB2 H 1 3.44 0.01 . 2 . . . . . . . . . 4640 1 56 . 1 1 10 10 CYS HB3 H 1 2.64 0.01 . 2 . . . . . . . . . 4640 1 57 . 1 1 11 11 HIS H H 1 9.01 0.01 . 1 . . . . . . . . . 4640 1 58 . 1 1 11 11 HIS HA H 1 3.80 0.01 . 1 . . . . . . . . . 4640 1 59 . 1 1 11 11 HIS HB2 H 1 3.36 0.01 . 1 . . . . . . . . . 4640 1 60 . 1 1 11 11 HIS HB3 H 1 3.24 0.01 . 1 . . . . . . . . . 4640 1 61 . 1 1 11 11 HIS HD2 H 1 8.13 0.01 . 1 . . . . . . . . . 4640 1 62 . 1 1 11 11 HIS HE1 H 1 7.05 0.01 . 1 . . . . . . . . . 4640 1 63 . 1 1 12 12 ARG H H 1 7.99 0.01 . 1 . . . . . . . . . 4640 1 64 . 1 1 12 12 ARG HA H 1 3.67 0.01 . 1 . . . . . . . . . 4640 1 65 . 1 1 12 12 ARG HB2 H 1 1.80 0.01 . 2 . . . . . . . . . 4640 1 66 . 1 1 12 12 ARG HB3 H 1 1.68 0.01 . 2 . . . . . . . . . 4640 1 67 . 1 1 12 12 ARG HG2 H 1 1.59 0.01 . 2 . . . . . . . . . 4640 1 68 . 1 1 12 12 ARG HG3 H 1 1.48 0.01 . 2 . . . . . . . . . 4640 1 69 . 1 1 12 12 ARG HD2 H 1 3.09 0.01 . 2 . . . . . . . . . 4640 1 70 . 1 1 12 12 ARG HD3 H 1 3.03 0.01 . 2 . . . . . . . . . 4640 1 71 . 1 1 12 12 ARG HE H 1 7.25 0.01 . 1 . . . . . . . . . 4640 1 72 . 1 1 13 13 HIS H H 1 7.95 0.01 . 1 . . . . . . . . . 4640 1 73 . 1 1 13 13 HIS HA H 1 4.29 0.01 . 1 . . . . . . . . . 4640 1 74 . 1 1 13 13 HIS HB2 H 1 3.34 0.01 . 1 . . . . . . . . . 4640 1 75 . 1 1 13 13 HIS HB3 H 1 3.50 0.01 . 1 . . . . . . . . . 4640 1 76 . 1 1 13 13 HIS HD2 H 1 8.21 0.01 . 1 . . . . . . . . . 4640 1 77 . 1 1 13 13 HIS HE1 H 1 6.54 0.01 . 1 . . . . . . . . . 4640 1 78 . 1 1 14 14 CYS H H 1 8.69 0.01 . 1 . . . . . . . . . 4640 1 79 . 1 1 14 14 CYS HA H 1 3.67 0.01 . 1 . . . . . . . . . 4640 1 80 . 1 1 14 14 CYS HB2 H 1 2.26 0.01 . 1 . . . . . . . . . 4640 1 81 . 1 1 14 14 CYS HB3 H 1 2.26 0.01 . 1 . . . . . . . . . 4640 1 82 . 1 1 15 15 LYS H H 1 7.53 0.01 . 1 . . . . . . . . . 4640 1 83 . 1 1 15 15 LYS HA H 1 3.66 0.01 . 1 . . . . . . . . . 4640 1 84 . 1 1 15 15 LYS HB2 H 1 1.67 0.01 . 1 . . . . . . . . . 4640 1 85 . 1 1 15 15 LYS HB3 H 1 1.47 0.01 . 1 . . . . . . . . . 4640 1 86 . 1 1 15 15 LYS HG2 H 1 1.00 0.01 . 1 . . . . . . . . . 4640 1 87 . 1 1 15 15 LYS HG3 H 1 1.00 0.01 . 1 . . . . . . . . . 4640 1 88 . 1 1 15 15 LYS HD2 H 1 1.16 0.01 . 1 . . . . . . . . . 4640 1 89 . 1 1 15 15 LYS HD3 H 1 1.16 0.01 . 1 . . . . . . . . . 4640 1 90 . 1 1 15 15 LYS HE2 H 1 2.87 0.01 . 1 . . . . . . . . . 4640 1 91 . 1 1 15 15 LYS HE3 H 1 2.87 0.01 . 1 . . . . . . . . . 4640 1 92 . 1 1 16 16 SER H H 1 7.30 0.01 . 1 . . . . . . . . . 4640 1 93 . 1 1 16 16 SER HA H 1 4.37 0.01 . 1 . . . . . . . . . 4640 1 94 . 1 1 16 16 SER HB2 H 1 4.01 0.01 . 2 . . . . . . . . . 4640 1 95 . 1 1 16 16 SER HB3 H 1 3.84 0.01 . 2 . . . . . . . . . 4640 1 96 . 1 1 17 17 ILE H H 1 7.47 0.01 . 1 . . . . . . . . . 4640 1 97 . 1 1 17 17 ILE HA H 1 4.33 0.01 . 1 . . . . . . . . . 4640 1 98 . 1 1 17 17 ILE HB H 1 1.80 0.01 . 1 . . . . . . . . . 4640 1 99 . 1 1 17 17 ILE HG12 H 1 1.23 0.01 . 1 . . . . . . . . . 4640 1 100 . 1 1 17 17 ILE HG13 H 1 1.23 0.01 . 1 . . . . . . . . . 4640 1 101 . 1 1 17 17 ILE HG21 H 1 0.81 0.01 . 1 . . . . . . . . . 4640 1 102 . 1 1 17 17 ILE HG22 H 1 0.81 0.01 . 1 . . . . . . . . . 4640 1 103 . 1 1 17 17 ILE HG23 H 1 0.81 0.01 . 1 . . . . . . . . . 4640 1 104 . 1 1 17 17 ILE HD11 H 1 0.51 0.01 . 1 . . . . . . . . . 4640 1 105 . 1 1 17 17 ILE HD12 H 1 0.51 0.01 . 1 . . . . . . . . . 4640 1 106 . 1 1 17 17 ILE HD13 H 1 0.51 0.01 . 1 . . . . . . . . . 4640 1 107 . 1 1 18 18 PRO HA H 1 4.25 0.01 . 1 . . . . . . . . . 4640 1 108 . 1 1 18 18 PRO HB2 H 1 2.30 0.01 . 2 . . . . . . . . . 4640 1 109 . 1 1 18 18 PRO HB3 H 1 1.88 0.01 . 2 . . . . . . . . . 4640 1 110 . 1 1 18 18 PRO HG2 H 1 2.12 0.01 . 2 . . . . . . . . . 4640 1 111 . 1 1 18 18 PRO HG3 H 1 1.99 0.01 . 2 . . . . . . . . . 4640 1 112 . 1 1 18 18 PRO HD2 H 1 4.09 0.01 . 2 . . . . . . . . . 4640 1 113 . 1 1 18 18 PRO HD3 H 1 3.62 0.01 . 2 . . . . . . . . . 4640 1 114 . 1 1 19 19 GLY H H 1 9.00 0.01 . 1 . . . . . . . . . 4640 1 115 . 1 1 19 19 GLY HA2 H 1 4.24 0.01 . 1 . . . . . . . . . 4640 1 116 . 1 1 19 19 GLY HA3 H 1 3.77 0.01 . 1 . . . . . . . . . 4640 1 117 . 1 1 20 20 ARG H H 1 8.38 0.01 . 1 . . . . . . . . . 4640 1 118 . 1 1 20 20 ARG HA H 1 4.97 0.01 . 1 . . . . . . . . . 4640 1 119 . 1 1 20 20 ARG HB2 H 1 2.60 0.01 . 1 . . . . . . . . . 4640 1 120 . 1 1 20 20 ARG HB3 H 1 1.26 0.01 . 1 . . . . . . . . . 4640 1 121 . 1 1 20 20 ARG HG2 H 1 1.42 0.01 . 2 . . . . . . . . . 4640 1 122 . 1 1 20 20 ARG HG3 H 1 1.36 0.01 . 2 . . . . . . . . . 4640 1 123 . 1 1 20 20 ARG HD2 H 1 2.79 0.01 . 2 . . . . . . . . . 4640 1 124 . 1 1 20 20 ARG HD3 H 1 2.57 0.01 . 2 . . . . . . . . . 4640 1 125 . 1 1 20 20 ARG HE H 1 7.45 0.01 . 1 . . . . . . . . . 4640 1 126 . 1 1 21 21 CYS H H 1 8.05 0.01 . 1 . . . . . . . . . 4640 1 127 . 1 1 21 21 CYS HA H 1 4.96 0.01 . 1 . . . . . . . . . 4640 1 128 . 1 1 21 21 CYS HB2 H 1 3.41 0.01 . 1 . . . . . . . . . 4640 1 129 . 1 1 21 21 CYS HB3 H 1 2.60 0.01 . 1 . . . . . . . . . 4640 1 130 . 1 1 22 22 GLY H H 1 6.72 0.01 . 1 . . . . . . . . . 4640 1 131 . 1 1 22 22 GLY HA2 H 1 4.04 0.01 . 1 . . . . . . . . . 4640 1 132 . 1 1 22 22 GLY HA3 H 1 3.02 0.01 . 1 . . . . . . . . . 4640 1 133 . 1 1 23 23 GLY H H 1 9.00 0.01 . 1 . . . . . . . . . 4640 1 134 . 1 1 23 23 GLY HA2 H 1 4.71 0.01 . 1 . . . . . . . . . 4640 1 135 . 1 1 23 23 GLY HA3 H 1 4.36 0.01 . 1 . . . . . . . . . 4640 1 136 . 1 1 24 24 TYR H H 1 8.43 0.01 . 1 . . . . . . . . . 4640 1 137 . 1 1 24 24 TYR HA H 1 4.89 0.01 . 1 . . . . . . . . . 4640 1 138 . 1 1 24 24 TYR HB2 H 1 3.19 0.01 . 2 . . . . . . . . . 4640 1 139 . 1 1 24 24 TYR HB3 H 1 3.03 0.01 . 2 . . . . . . . . . 4640 1 140 . 1 1 24 24 TYR HD1 H 1 7.01 0.01 . 1 . . . . . . . . . 4640 1 141 . 1 1 24 24 TYR HD2 H 1 7.01 0.01 . 1 . . . . . . . . . 4640 1 142 . 1 1 24 24 TYR HE1 H 1 6.78 0.01 . 1 . . . . . . . . . 4640 1 143 . 1 1 24 24 TYR HE2 H 1 6.78 0.01 . 1 . . . . . . . . . 4640 1 144 . 1 1 25 25 CYS H H 1 8.86 0.01 . 1 . . . . . . . . . 4640 1 145 . 1 1 25 25 CYS HA H 1 5.33 0.01 . 1 . . . . . . . . . 4640 1 146 . 1 1 25 25 CYS HB2 H 1 3.67 0.01 . 1 . . . . . . . . . 4640 1 147 . 1 1 25 25 CYS HB3 H 1 2.89 0.01 . 1 . . . . . . . . . 4640 1 148 . 1 1 26 26 GLY H H 1 9.02 0.01 . 1 . . . . . . . . . 4640 1 149 . 1 1 26 26 GLY HA2 H 1 4.50 0.01 . 1 . . . . . . . . . 4640 1 150 . 1 1 26 26 GLY HA3 H 1 4.08 0.01 . 1 . . . . . . . . . 4640 1 151 . 1 1 27 27 GLY H H 1 8.66 0.01 . 1 . . . . . . . . . 4640 1 152 . 1 1 27 27 GLY HA2 H 1 4.21 0.01 . 1 . . . . . . . . . 4640 1 153 . 1 1 27 27 GLY HA3 H 1 3.97 0.01 . 1 . . . . . . . . . 4640 1 154 . 1 1 28 28 TRP H H 1 8.91 0.01 . 1 . . . . . . . . . 4640 1 155 . 1 1 28 28 TRP HA H 1 4.40 0.01 . 1 . . . . . . . . . 4640 1 156 . 1 1 28 28 TRP HB2 H 1 3.25 0.01 . 1 . . . . . . . . . 4640 1 157 . 1 1 28 28 TRP HB3 H 1 3.25 0.01 . 1 . . . . . . . . . 4640 1 158 . 1 1 28 28 TRP HD1 H 1 7.25 0.01 . 1 . . . . . . . . . 4640 1 159 . 1 1 28 28 TRP HE1 H 1 10.04 0.01 . 1 . . . . . . . . . 4640 1 160 . 1 1 28 28 TRP HE3 H 1 7.15 0.01 . 1 . . . . . . . . . 4640 1 161 . 1 1 28 28 TRP HZ2 H 1 7.47 0.01 . 1 . . . . . . . . . 4640 1 162 . 1 1 28 28 TRP HZ3 H 1 7.15 0.01 . 1 . . . . . . . . . 4640 1 163 . 1 1 28 28 TRP HH2 H 1 7.01 0.01 . 1 . . . . . . . . . 4640 1 164 . 1 1 29 29 HIS H H 1 9.38 0.01 . 1 . . . . . . . . . 4640 1 165 . 1 1 29 29 HIS HA H 1 3.93 0.01 . 1 . . . . . . . . . 4640 1 166 . 1 1 29 29 HIS HB2 H 1 3.00 0.01 . 2 . . . . . . . . . 4640 1 167 . 1 1 29 29 HIS HB3 H 1 2.51 0.01 . 2 . . . . . . . . . 4640 1 168 . 1 1 29 29 HIS HD2 H 1 8.39 0.01 . 1 . . . . . . . . . 4640 1 169 . 1 1 29 29 HIS HE1 H 1 6.08 0.01 . 1 . . . . . . . . . 4640 1 170 . 1 1 30 30 ARG H H 1 8.44 0.01 . 1 . . . . . . . . . 4640 1 171 . 1 1 30 30 ARG HA H 1 3.24 0.01 . 1 . . . . . . . . . 4640 1 172 . 1 1 30 30 ARG HB2 H 1 1.62 0.01 . 2 . . . . . . . . . 4640 1 173 . 1 1 30 30 ARG HB3 H 1 1.50 0.01 . 2 . . . . . . . . . 4640 1 174 . 1 1 30 30 ARG HG2 H 1 1.91 0.01 . 2 . . . . . . . . . 4640 1 175 . 1 1 30 30 ARG HG3 H 1 1.87 0.01 . 2 . . . . . . . . . 4640 1 176 . 1 1 30 30 ARG HD2 H 1 3.24 0.01 . 1 . . . . . . . . . 4640 1 177 . 1 1 30 30 ARG HD3 H 1 3.24 0.01 . 1 . . . . . . . . . 4640 1 178 . 1 1 30 30 ARG HE H 1 7.19 0.01 . 1 . . . . . . . . . 4640 1 179 . 1 1 31 31 LEU H H 1 6.80 0.01 . 1 . . . . . . . . . 4640 1 180 . 1 1 31 31 LEU HA H 1 4.03 0.01 . 1 . . . . . . . . . 4640 1 181 . 1 1 31 31 LEU HB2 H 1 1.90 0.01 . 1 . . . . . . . . . 4640 1 182 . 1 1 31 31 LEU HB3 H 1 1.60 0.01 . 1 . . . . . . . . . 4640 1 183 . 1 1 31 31 LEU HG H 1 1.66 0.01 . 1 . . . . . . . . . 4640 1 184 . 1 1 31 31 LEU HD11 H 1 1.05 0.01 . 2 . . . . . . . . . 4640 1 185 . 1 1 31 31 LEU HD12 H 1 1.05 0.01 . 2 . . . . . . . . . 4640 1 186 . 1 1 31 31 LEU HD13 H 1 1.05 0.01 . 2 . . . . . . . . . 4640 1 187 . 1 1 31 31 LEU HD21 H 1 0.72 0.01 . 2 . . . . . . . . . 4640 1 188 . 1 1 31 31 LEU HD22 H 1 0.72 0.01 . 2 . . . . . . . . . 4640 1 189 . 1 1 31 31 LEU HD23 H 1 0.72 0.01 . 2 . . . . . . . . . 4640 1 190 . 1 1 32 32 ARG H H 1 8.69 0.01 . 1 . . . . . . . . . 4640 1 191 . 1 1 32 32 ARG HA H 1 4.59 0.01 . 1 . . . . . . . . . 4640 1 192 . 1 1 32 32 ARG HB2 H 1 1.75 0.01 . 2 . . . . . . . . . 4640 1 193 . 1 1 32 32 ARG HB3 H 1 1.69 0.01 . 2 . . . . . . . . . 4640 1 194 . 1 1 32 32 ARG HG2 H 1 1.33 0.01 . 1 . . . . . . . . . 4640 1 195 . 1 1 32 32 ARG HG3 H 1 1.33 0.01 . 1 . . . . . . . . . 4640 1 196 . 1 1 32 32 ARG HD2 H 1 3.23 0.01 . 1 . . . . . . . . . 4640 1 197 . 1 1 32 32 ARG HD3 H 1 3.23 0.01 . 1 . . . . . . . . . 4640 1 198 . 1 1 32 32 ARG HE H 1 7.08 0.01 . 1 . . . . . . . . . 4640 1 199 . 1 1 33 33 CYS H H 1 9.52 0.01 . 1 . . . . . . . . . 4640 1 200 . 1 1 33 33 CYS HA H 1 4.93 0.01 . 1 . . . . . . . . . 4640 1 201 . 1 1 33 33 CYS HB2 H 1 3.46 0.01 . 1 . . . . . . . . . 4640 1 202 . 1 1 33 33 CYS HB3 H 1 2.81 0.01 . 1 . . . . . . . . . 4640 1 203 . 1 1 34 34 THR H H 1 9.10 0.01 . 1 . . . . . . . . . 4640 1 204 . 1 1 34 34 THR HA H 1 4.32 0.01 . 1 . . . . . . . . . 4640 1 205 . 1 1 34 34 THR HB H 1 3.45 0.01 . 1 . . . . . . . . . 4640 1 206 . 1 1 34 34 THR HG21 H 1 1.13 0.01 . 1 . . . . . . . . . 4640 1 207 . 1 1 34 34 THR HG22 H 1 1.13 0.01 . 1 . . . . . . . . . 4640 1 208 . 1 1 34 34 THR HG23 H 1 1.13 0.01 . 1 . . . . . . . . . 4640 1 209 . 1 1 35 35 CYS H H 1 8.86 0.01 . 1 . . . . . . . . . 4640 1 210 . 1 1 35 35 CYS HA H 1 4.45 0.01 . 1 . . . . . . . . . 4640 1 211 . 1 1 35 35 CYS HB2 H 1 2.76 0.01 . 1 . . . . . . . . . 4640 1 212 . 1 1 36 36 TYR H H 1 8.32 0.01 . 1 . . . . . . . . . 4640 1 213 . 1 1 36 36 TYR HA H 1 5.18 0.01 . 1 . . . . . . . . . 4640 1 214 . 1 1 36 36 TYR HB2 H 1 3.24 0.01 . 2 . . . . . . . . . 4640 1 215 . 1 1 36 36 TYR HB3 H 1 2.98 0.01 . 2 . . . . . . . . . 4640 1 216 . 1 1 36 36 TYR HD1 H 1 6.98 0.01 . 1 . . . . . . . . . 4640 1 217 . 1 1 36 36 TYR HD2 H 1 6.98 0.01 . 1 . . . . . . . . . 4640 1 218 . 1 1 36 36 TYR HE1 H 1 6.60 0.01 . 1 . . . . . . . . . 4640 1 219 . 1 1 36 36 TYR HE2 H 1 6.60 0.01 . 1 . . . . . . . . . 4640 1 220 . 1 1 37 37 ARG H H 1 9.10 0.01 . 1 . . . . . . . . . 4640 1 221 . 1 1 37 37 ARG HA H 1 4.60 0.01 . 1 . . . . . . . . . 4640 1 222 . 1 1 37 37 ARG HB2 H 1 2.07 0.01 . 2 . . . . . . . . . 4640 1 223 . 1 1 37 37 ARG HB3 H 1 1.86 0.01 . 2 . . . . . . . . . 4640 1 224 . 1 1 37 37 ARG HG2 H 1 1.77 0.01 . 2 . . . . . . . . . 4640 1 225 . 1 1 37 37 ARG HG3 H 1 1.62 0.01 . 2 . . . . . . . . . 4640 1 226 . 1 1 37 37 ARG HD2 H 1 3.23 0.01 . 1 . . . . . . . . . 4640 1 227 . 1 1 37 37 ARG HD3 H 1 3.23 0.01 . 1 . . . . . . . . . 4640 1 228 . 1 1 37 37 ARG HE H 1 7.29 0.01 . 1 . . . . . . . . . 4640 1 229 . 1 1 38 38 CYS H H 1 8.33 0.01 . 1 . . . . . . . . . 4640 1 230 . 1 1 38 38 CYS HA H 1 4.72 0.01 . 1 . . . . . . . . . 4640 1 231 . 1 1 38 38 CYS HB2 H 1 3.30 0.01 . 2 . . . . . . . . . 4640 1 232 . 1 1 38 38 CYS HB3 H 1 2.78 0.01 . 2 . . . . . . . . . 4640 1 233 . 1 1 39 39 GLY H H 1 8.92 0.01 . 1 . . . . . . . . . 4640 1 234 . 1 1 39 39 GLY HA2 H 1 3.95 0.01 . 1 . . . . . . . . . 4640 1 235 . 1 1 40 40 NH2 HN1 H 1 7.57 0.01 . 2 . . . . . . . . . 4640 1 236 . 1 1 40 40 NH2 HN2 H 1 7.18 0.01 . 2 . . . . . . . . . 4640 1 stop_ save_