data_34019 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34019 _Entry.Title ; Zinc bound dimer of the fragment of human amyloid-beta peptide with Alzheimer's disease pathogenic Taiwanese mutation D7H ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-07-05 _Entry.Accession_date 2016-07-05 _Entry.Last_release_date 2016-11-11 _Entry.Original_release_date 2016-11-11 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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 V. Polshakov V. I. . . 34019 2 A. Mantsyzov A. B. . . 34019 3 S. Kozin S. A. . . 34019 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID "Alzheimer's disease" . 34019 'amyloid-beta peptide' . 34019 'structural protein' . 34019 'zinc complex' . 34019 'zinc-bound dimer' . 34019 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34019 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 35 34019 '15N chemical shifts' 8 34019 '1H chemical shifts' 60 34019 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 . . 2017-10-18 2016-07-05 update BMRB 'update entry citation' 34019 1 . . 2017-08-18 2016-07-05 original author 'original release' 34019 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5LFY 'BMRB Entry Tracking System' 34019 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34019 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1002/anie.201704615 _Citation.PubMed_ID 28570778 _Citation.Full_citation . _Citation.Title ; A Binuclear Zinc Interaction Fold Discovered in the Homodimer of Alzheimer's Amyloid-beta Fragment with Taiwanese Mutation D7H ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Angew. Chem. Int. Ed. Engl.' _Citation.Journal_name_full 'Angewandte Chemie (International ed. in English)' _Citation.Journal_volume 56 _Citation.Journal_issue 39 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1521-3773 _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 11734 _Citation.Page_last 11739 _Citation.Year 2017 _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 Vladimir Polshakov V. I. . . 34019 1 2 Alexey Mantsyzov A. B. . . 34019 1 3 Sergey Kozin S. A. . . 34019 1 4 Alexei Adzhubei A. A. . . 34019 1 5 Sergey Zhokhov S. S. . . 34019 1 6 Wouter 'van Beek' W. . . . 34019 1 7 Alexandra Kulikova A. A. . . 34019 1 8 Maria Indeykina M. I. . . 34019 1 9 Vladimir Mitkevich V. A. . . 34019 1 10 Alexander Makarov A. A. . . 34019 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34019 _Assembly.ID 1 _Assembly.Name 'Amyloid beta A4 protein' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'entity_1, 1' 1 $entity_1 A A yes . . . . . . 34019 1 2 'entity_1, 2' 1 $entity_1 B B yes . . . . . . 34019 1 3 'ZINC ION, 1' 2 $entity_ZN C A no . . . . . . 34019 1 4 'ZINC ION, 2' 2 $entity_ZN D B no . . . . . . 34019 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34019 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; DAEFRHHSGYX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 11 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1219.267 _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 . ASP . 34019 1 2 . ALA . 34019 1 3 . GLU . 34019 1 4 . PHE . 34019 1 5 . ARG . 34019 1 6 . HIS . 34019 1 7 . HIS . 34019 1 8 . SER . 34019 1 9 . GLY . 34019 1 10 . TYR . 34019 1 11 . NH2 . 34019 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 . ASP 1 1 34019 1 . ALA 2 2 34019 1 . GLU 3 3 34019 1 . PHE 4 4 34019 1 . ARG 5 5 34019 1 . HIS 6 6 34019 1 . HIS 7 7 34019 1 . SER 8 8 34019 1 . GLY 9 9 34019 1 . TYR 10 10 34019 1 . NH2 11 11 34019 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 34019 _Entity.ID 2 _Entity.BMRB_code ZN _Entity.Name entity_ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 65.409 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'ZINC ION' BMRB 34019 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 34019 2 ZN 'Three letter code' 34019 2 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 1 ZN $chem_comp_ZN 34019 2 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 34019 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 34019 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 34019 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34019 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 34019 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _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 ZN _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _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 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Zn/q+2 InChI InChI 1.03 34019 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 34019 ZN [Zn++] SMILES CACTVS 3.341 34019 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 34019 ZN [Zn+2] SMILES ACDLabs 10.04 34019 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 34019 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34019 ZN 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 zinc 'SYSTEMATIC NAME' ACDLabs 10.04 34019 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34019 ZN 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 ZN ZN ZN ZN . ZN . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 34019 ZN stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 34019 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.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 34019 NH2 N SMILES ACDLabs 10.04 34019 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 34019 NH2 [NH2] SMILES CACTVS 3.341 34019 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 34019 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 34019 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34019 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 34019 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34019 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 . 34019 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 34019 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 34019 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 . 34019 NH2 2 . SING N HN2 no N 2 . 34019 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34019 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.4 mM D7H_Abeta(1-10), 2.8 mM ZnCl2, 10 mM [U-99% 2D] bis-Tris-d19, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 D7H_Abeta(1-10) 'natural abundance' . . 1 $entity_1 . . 1.4 . . mM . . . . 34019 1 2 ZnCl2 'natural abundance' . . . . . . 2.8 . . mM . . . . 34019 1 3 bis-Tris-d19 '[U-99% 2D]' . . . . . . 10 . . mM . . . . 34019 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34019 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.4 mM D7H_Abeta(1-10), 2.8 mM ZnCl2, 10 mM [U-99% 2D] bis-Tris-d19, 100% D2O' _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 D7H_Abeta(1-10) 'natural abundance' . . 1 $entity_1 . . 1.4 . . mM . . . . 34019 2 2 ZnCl2 'natural abundance' . . . . . . 2.8 . . mM . . . . 34019 2 3 bis-Tris-d19 '[U-99% 2D]' . . . . . . 10 . . mM . . . . 34019 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 34019 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 3 . mM 34019 1 pH 7.0 0.02 pH 34019 1 pressure 1 . atm 34019 1 temperature 278 . K 34019 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34019 _Software.ID 1 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 34019 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 34019 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34019 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 34019 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 34019 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34019 _Software.ID 3 _Software.Name ProcheckNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski and MacArthur' . . 34019 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 34019 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34019 _Software.ID 4 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 34019 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 34019 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 34019 _Software.ID 5 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34019 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 34019 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34019 _NMR_spectrometer.ID 1 _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 34019 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker Avance . 600 . . . 34019 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 34019 _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 DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34019 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34019 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34019 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34019 1 5 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34019 1 6 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34019 1 7 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34019 1 8 '2D 1H-1H ROESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34019 1 9 '2D DQF-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34019 1 10 '2D DOSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34019 1 11 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34019 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 34019 _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 C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 34019 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34019 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 34019 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34019 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.002 _Assigned_chem_shift_list.Chem_shift_13C_err 0.02 _Assigned_chem_shift_list.Chem_shift_15N_err 0.02 _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 DQF-COSY' . . . 34019 1 2 '2D 1H-1H TOCSY' . . . 34019 1 3 '2D 1H-1H NOESY' . . . 34019 1 4 '2D 1H-15N HSQC' . . . 34019 1 6 '2D 1H-13C HSQC aromatic' . . . 34019 1 7 '2D 1H-13C HSQC aliphatic' . . . 34019 1 9 '2D DQF-COSY' . . . 34019 1 11 '2D 1H-1H NOESY' . . . 34019 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 4 $software_4 . . 34019 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 ASP HA H 1 4.013 0.002 . 1 . . . A 1 ASP HA . 34019 1 2 . 1 1 1 1 ASP HB2 H 1 2.041 0.002 . 2 . . . A 1 ASP HB2 . 34019 1 3 . 1 1 1 1 ASP HB3 H 1 1.535 0.002 . 2 . . . A 1 ASP HB3 . 34019 1 4 . 1 1 1 1 ASP CA C 13 52.413 0.02 . 1 . . . A 1 ASP CA . 34019 1 5 . 1 1 1 1 ASP CB C 13 42.195 0.02 . 1 . . . A 1 ASP CB . 34019 1 6 . 1 1 2 2 ALA H H 1 8.707 0.002 . 1 . . . A 2 ALA H . 34019 1 7 . 1 1 2 2 ALA HA H 1 4.412 0.002 . 1 . . . A 2 ALA HA . 34019 1 8 . 1 1 2 2 ALA HB1 H 1 1.413 0.002 . 1 . . . A 2 ALA HB1 . 34019 1 9 . 1 1 2 2 ALA HB2 H 1 1.413 0.002 . 1 . . . A 2 ALA HB2 . 34019 1 10 . 1 1 2 2 ALA HB3 H 1 1.413 0.002 . 1 . . . A 2 ALA HB3 . 34019 1 11 . 1 1 2 2 ALA CA C 13 52.222 0.02 . 1 . . . A 2 ALA CA . 34019 1 12 . 1 1 2 2 ALA CB C 13 19.822 0.02 . 1 . . . A 2 ALA CB . 34019 1 13 . 1 1 2 2 ALA N N 15 122.029 0.02 . 1 . . . A 2 ALA N . 34019 1 14 . 1 1 3 3 GLU H H 1 9.108 0.002 . 1 . . . A 3 GLU H . 34019 1 15 . 1 1 3 3 GLU HA H 1 4.752 0.002 . 1 . . . A 3 GLU HA . 34019 1 16 . 1 1 3 3 GLU HB2 H 1 2.405 0.002 . 2 . . . A 3 GLU HB2 . 34019 1 17 . 1 1 3 3 GLU HB3 H 1 2.058 0.002 . 2 . . . A 3 GLU HB3 . 34019 1 18 . 1 1 3 3 GLU HG2 H 1 2.691 0.002 . 2 . . . A 3 GLU HG2 . 34019 1 19 . 1 1 3 3 GLU HG3 H 1 2.523 0.002 . 2 . . . A 3 GLU HG3 . 34019 1 20 . 1 1 3 3 GLU CA C 13 59.361 0.02 . 1 . . . A 3 GLU CA . 34019 1 21 . 1 1 3 3 GLU CB C 13 29.681 0.02 . 1 . . . A 3 GLU CB . 34019 1 22 . 1 1 3 3 GLU CG C 13 34.737 0.02 . 1 . . . A 3 GLU CG . 34019 1 23 . 1 1 3 3 GLU N N 15 122.329 0.02 . 1 . . . A 3 GLU N . 34019 1 24 . 1 1 4 4 PHE H H 1 8.472 0.002 . 1 . . . A 4 PHE H . 34019 1 25 . 1 1 4 4 PHE HA H 1 4.502 0.002 . 1 . . . A 4 PHE HA . 34019 1 26 . 1 1 4 4 PHE HB2 H 1 3.292 0.002 . 2 . . . A 4 PHE HB2 . 34019 1 27 . 1 1 4 4 PHE HB3 H 1 3.012 0.002 . 2 . . . A 4 PHE HB3 . 34019 1 28 . 1 1 4 4 PHE HD1 H 1 7.227 0.002 . 3 . . . A 4 PHE HD1 . 34019 1 29 . 1 1 4 4 PHE HD2 H 1 7.227 0.002 . 3 . . . A 4 PHE HD2 . 34019 1 30 . 1 1 4 4 PHE HE1 H 1 7.326 0.002 . 3 . . . A 4 PHE HE1 . 34019 1 31 . 1 1 4 4 PHE HE2 H 1 7.326 0.002 . 3 . . . A 4 PHE HE2 . 34019 1 32 . 1 1 4 4 PHE HZ H 1 7.309 0.002 . 1 . . . A 4 PHE HZ . 34019 1 33 . 1 1 4 4 PHE CA C 13 59.918 0.02 . 1 . . . A 4 PHE CA . 34019 1 34 . 1 1 4 4 PHE CB C 13 37.847 0.02 . 1 . . . A 4 PHE CB . 34019 1 35 . 1 1 4 4 PHE CD1 C 13 132.141 0.02 . 3 . . . A 4 PHE CD1 . 34019 1 36 . 1 1 4 4 PHE CD2 C 13 132.141 0.02 . 3 . . . A 4 PHE CD2 . 34019 1 37 . 1 1 4 4 PHE CE1 C 13 131.791 0.02 . 3 . . . A 4 PHE CE1 . 34019 1 38 . 1 1 4 4 PHE CE2 C 13 131.791 0.02 . 3 . . . A 4 PHE CE2 . 34019 1 39 . 1 1 4 4 PHE CZ C 13 130.481 0.02 . 1 . . . A 4 PHE CZ . 34019 1 40 . 1 1 5 5 ARG H H 1 6.959 0.002 . 1 . . . A 5 ARG H . 34019 1 41 . 1 1 5 5 ARG HA H 1 3.949 0.002 . 1 . . . A 5 ARG HA . 34019 1 42 . 1 1 5 5 ARG HB2 H 1 1.539 0.002 . 2 . . . A 5 ARG HB2 . 34019 1 43 . 1 1 5 5 ARG HB3 H 1 1.474 0.002 . 2 . . . A 5 ARG HB3 . 34019 1 44 . 1 1 5 5 ARG HG2 H 1 1.175 0.002 . 2 . . . A 5 ARG HG2 . 34019 1 45 . 1 1 5 5 ARG HG3 H 1 1.078 0.002 . 2 . . . A 5 ARG HG3 . 34019 1 46 . 1 1 5 5 ARG HD2 H 1 2.998 0.002 . 2 . . . A 5 ARG HD2 . 34019 1 47 . 1 1 5 5 ARG HD3 H 1 2.998 0.002 . 2 . . . A 5 ARG HD3 . 34019 1 48 . 1 1 5 5 ARG CA C 13 56.855 0.02 . 1 . . . A 5 ARG CA . 34019 1 49 . 1 1 5 5 ARG CB C 13 29.439 0.02 . 1 . . . A 5 ARG CB . 34019 1 50 . 1 1 5 5 ARG CG C 13 26.946 0.02 . 1 . . . A 5 ARG CG . 34019 1 51 . 1 1 5 5 ARG CD C 13 42.532 0.02 . 1 . . . A 5 ARG CD . 34019 1 52 . 1 1 5 5 ARG N N 15 118.123 0.02 . 1 . . . A 5 ARG N . 34019 1 53 . 1 1 6 6 HIS H H 1 7.432 0.002 . 1 . . . A 6 HIS H . 34019 1 54 . 1 1 6 6 HIS HA H 1 4.153 0.002 . 1 . . . A 6 HIS HA . 34019 1 55 . 1 1 6 6 HIS HB2 H 1 2.593 0.002 . 2 . . . A 6 HIS HB2 . 34019 1 56 . 1 1 6 6 HIS HB3 H 1 1.939 0.002 . 2 . . . A 6 HIS HB3 . 34019 1 57 . 1 1 6 6 HIS HD2 H 1 6.404 0.002 . 1 . . . A 6 HIS HD2 . 34019 1 58 . 1 1 6 6 HIS HE1 H 1 7.604 0.002 . 1 . . . A 6 HIS HE1 . 34019 1 59 . 1 1 6 6 HIS CA C 13 58.046 0.02 . 1 . . . A 6 HIS CA . 34019 1 60 . 1 1 6 6 HIS CB C 13 29.579 0.02 . 1 . . . A 6 HIS CB . 34019 1 61 . 1 1 6 6 HIS CD2 C 13 129.208 0.02 . 1 . . . A 6 HIS CD2 . 34019 1 62 . 1 1 6 6 HIS CE1 C 13 139.772 0.02 . 1 . . . A 6 HIS CE1 . 34019 1 63 . 1 1 6 6 HIS N N 15 115.868 0.02 . 1 . . . A 6 HIS N . 34019 1 64 . 1 1 7 7 HIS H H 1 7.672 0.002 . 1 . . . A 7 HIS H . 34019 1 65 . 1 1 7 7 HIS HA H 1 4.783 0.002 . 1 . . . A 7 HIS HA . 34019 1 66 . 1 1 7 7 HIS HB2 H 1 3.266 0.002 . 2 . . . A 7 HIS HB2 . 34019 1 67 . 1 1 7 7 HIS HB3 H 1 2.931 0.002 . 2 . . . A 7 HIS HB3 . 34019 1 68 . 1 1 7 7 HIS HD2 H 1 7.088 0.002 . 1 . . . A 7 HIS HD2 . 34019 1 69 . 1 1 7 7 HIS HE1 H 1 8.072 0.002 . 1 . . . A 7 HIS HE1 . 34019 1 70 . 1 1 7 7 HIS CA C 13 54.991 0.02 . 1 . . . A 7 HIS CA . 34019 1 71 . 1 1 7 7 HIS CB C 13 29.037 0.02 . 1 . . . A 7 HIS CB . 34019 1 72 . 1 1 7 7 HIS CD2 C 13 129.358 0.02 . 1 . . . A 7 HIS CD2 . 34019 1 73 . 1 1 7 7 HIS CE1 C 13 139.17 0.02 . 1 . . . A 7 HIS CE1 . 34019 1 74 . 1 1 7 7 HIS N N 15 115.399 0.02 . 1 . . . A 7 HIS N . 34019 1 75 . 1 1 8 8 SER H H 1 8.041 0.002 . 1 . . . A 8 SER H . 34019 1 76 . 1 1 8 8 SER HA H 1 4.432 0.002 . 1 . . . A 8 SER HA . 34019 1 77 . 1 1 8 8 SER HB2 H 1 3.856 0.002 . 2 . . . A 8 SER HB2 . 34019 1 78 . 1 1 8 8 SER HB3 H 1 3.856 0.002 . 2 . . . A 8 SER HB3 . 34019 1 79 . 1 1 8 8 SER CA C 13 59.019 0.02 . 1 . . . A 8 SER CA . 34019 1 80 . 1 1 8 8 SER CB C 13 63.702 0.02 . 1 . . . A 8 SER CB . 34019 1 81 . 1 1 9 9 GLY H H 1 8.614 0.002 . 1 . . . A 9 GLY H . 34019 1 82 . 1 1 9 9 GLY HA2 H 1 3.952 0.002 . 2 . . . A 9 GLY HA2 . 34019 1 83 . 1 1 9 9 GLY HA3 H 1 3.851 0.002 . 2 . . . A 9 GLY HA3 . 34019 1 84 . 1 1 9 9 GLY CA C 13 45.364 0.02 . 1 . . . A 9 GLY CA . 34019 1 85 . 1 1 9 9 GLY N N 15 110.852 0.02 . 1 . . . A 9 GLY N . 34019 1 86 . 1 1 10 10 TYR H H 1 8.151 0.002 . 1 . . . A 10 TYR H . 34019 1 87 . 1 1 10 10 TYR HA H 1 4.488 0.002 . 1 . . . A 10 TYR HA . 34019 1 88 . 1 1 10 10 TYR HB2 H 1 3.095 0.002 . 2 . . . A 10 TYR HB2 . 34019 1 89 . 1 1 10 10 TYR HB3 H 1 2.984 0.002 . 2 . . . A 10 TYR HB3 . 34019 1 90 . 1 1 10 10 TYR HD1 H 1 7.138 0.002 . 3 . . . A 10 TYR HD1 . 34019 1 91 . 1 1 10 10 TYR HD2 H 1 7.138 0.002 . 3 . . . A 10 TYR HD2 . 34019 1 92 . 1 1 10 10 TYR HE1 H 1 6.824 0.002 . 3 . . . A 10 TYR HE1 . 34019 1 93 . 1 1 10 10 TYR HE2 H 1 6.824 0.002 . 3 . . . A 10 TYR HE2 . 34019 1 94 . 1 1 10 10 TYR CA C 13 58.087 0.02 . 1 . . . A 10 TYR CA . 34019 1 95 . 1 1 10 10 TYR CB C 13 39.081 0.02 . 1 . . . A 10 TYR CB . 34019 1 96 . 1 1 10 10 TYR CD1 C 13 133.294 0.02 . 3 . . . A 10 TYR CD1 . 34019 1 97 . 1 1 10 10 TYR CD2 C 13 133.294 0.02 . 3 . . . A 10 TYR CD2 . 34019 1 98 . 1 1 10 10 TYR CE1 C 13 118.26 0.02 . 3 . . . A 10 TYR CE1 . 34019 1 99 . 1 1 10 10 TYR CE2 C 13 118.26 0.02 . 3 . . . A 10 TYR CE2 . 34019 1 100 . 1 1 10 10 TYR N N 15 120.786 0.02 . 1 . . . A 10 TYR N . 34019 1 101 . 1 1 11 11 NH2 N N 15 109.476 0.02 . 1 . . . A 11 NH2 N . 34019 1 102 . 1 1 11 11 NH2 HN1 H 1 7.677 0.02 . 2 . . . A 11 NH2 HN1 . 34019 1 103 . 1 1 11 11 NH2 HN2 H 1 7.203 0.02 . 2 . . . A 11 NH2 HN2 . 34019 1 stop_ save_