data_19602 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19602 _Entry.Title ; Zinc induced dimer of the metal binding domain 1-16 of human amyloid beta-peptide with Alzheimer`s disease pathogenic English mutation H6R ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-11-06 _Entry.Accession_date 2013-11-06 _Entry.Last_release_date 2014-11-10 _Entry.Original_release_date 2014-11-10 _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 . _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 Vladimir Polshakov . . . 19602 2 Andrey Istrate . . . 19602 3 Sergey Kozin . . . 19602 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' . 19602 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Alzheimer`s disease' . 19602 'Human amyloid -peptide' . 19602 'Zinc binding' . 19602 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 19602 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 157 19602 '15N chemical shifts' 38 19602 '1H chemical shifts' 331 19602 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 . . 2014-11-10 2013-11-06 original author . 19602 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2mgt 'BMRB Entry Tracking System' 19602 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19602 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21290829 _Citation.Full_citation . _Citation.Title 'Optimization of the methods for small peptide solution structure determination by NMR spectroscopy' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Mol. Biol. (Mosk)' _Citation.Journal_name_full . _Citation.Journal_volume 44 _Citation.Journal_issue 6 _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 1075 _Citation.Page_last 1085 _Citation.Year 2010 _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 Andrey Istrate . N. . 19602 1 2 Alexander Makarov . A. . 19602 1 3 Sergey Kozin . A. . 19602 1 4 Vladimir Polshakov . I. . 19602 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19602 _Assembly.ID 1 _Assembly.Name 'dimer of the metal binding domain 1-16 of human amyloid beta-peptide in complex with Zinc' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _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 Human-amyloid-peptide_1 1 $entity_1 A . yes native no no . . . 19602 1 2 Human-amyloid-peptide_2 1 $entity_1 B . yes native no no . . . 19602 1 3 'ZINC ION' 2 $entity_ZN C . no native no no . . . 19602 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 19602 _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 XDAEFRRDSGYEVHHQKX _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _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 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1977.121 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 1 no PDB 2MGT . "Zinc Induced Dimer Of The Metal Binding Domain 1-16 Of Human Amyloid Beta-peptide With Alzheimer's Disease Pathogenic English M" . . . . . 88.89 18 100.00 100.00 1.49e-01 . . . . 19602 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 0 ACE . 19602 1 2 1 ASP . 19602 1 3 2 ALA . 19602 1 4 3 GLU . 19602 1 5 4 PHE . 19602 1 6 5 ARG . 19602 1 7 6 ARG . 19602 1 8 7 ASP . 19602 1 9 8 SER . 19602 1 10 9 GLY . 19602 1 11 10 TYR . 19602 1 12 11 GLU . 19602 1 13 12 VAL . 19602 1 14 13 HIS . 19602 1 15 14 HIS . 19602 1 16 15 GLN . 19602 1 17 16 LYS . 19602 1 18 17 NH2 . 19602 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 . ACE 1 1 19602 1 . ASP 2 2 19602 1 . ALA 3 3 19602 1 . GLU 4 4 19602 1 . PHE 5 5 19602 1 . ARG 6 6 19602 1 . ARG 7 7 19602 1 . ASP 8 8 19602 1 . SER 9 9 19602 1 . GLY 10 10 19602 1 . TYR 11 11 19602 1 . GLU 12 12 19602 1 . VAL 13 13 19602 1 . HIS 14 14 19602 1 . HIS 15 15 19602 1 . GLN 16 16 19602 1 . LYS 17 17 19602 1 . NH2 18 18 19602 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 19602 _Entity.ID 2 _Entity.BMRB_code ZN _Entity.Name 'ZINC ION' _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 19602 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 19602 2 ZN 'Three letter code' 19602 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 19602 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 ZN ZN 19602 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 19602 _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 $entity_1 . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19602 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 19602 _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 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'purity > 98% checked by RP-HPLC, were purchased from Biopeptide Co., LLC (San Diego, CA, USA)' . . 19602 1 2 2 $entity_ZN . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19602 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 19602 _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 19602 NH2 N SMILES ACDLabs 10.04 19602 NH2 [NH2] SMILES CACTVS 3.341 19602 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 19602 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 19602 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19602 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 19602 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 19602 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19602 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 . 19602 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 19602 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 19602 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 . 19602 NH2 2 . SING N HN2 no N 2 . 19602 NH2 stop_ save_ save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID 19602 _Chem_comp.ID ACE _Chem_comp.Provenance PDB _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ACE _Chem_comp.PDB_code ACE _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 ACU _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACE _Chem_comp.Number_atoms_all 7 _Chem_comp.Number_atoms_nh 3 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C2H4O/c1-2-3/h2H,1H3 _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 'C2 H4 O' _Chem_comp.Formula_weight 44.053 _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 EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC=O SMILES CACTVS 3.341 19602 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 19602 ACE CC=O SMILES_CANONICAL CACTVS 3.341 19602 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19602 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 19602 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 19602 ACE O=CC SMILES ACDLabs 10.04 19602 ACE 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 acetaldehyde 'SYSTEMATIC NAME' ACDLabs 10.04 19602 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19602 ACE 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 C C C C . C . . N 0 . . . 1 no no . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 19602 ACE O O O O . O . . N 0 . . . 1 no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 19602 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 19602 ACE H H H H . H . . N 0 . . . 1 no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 19602 ACE H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 19602 ACE H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 19602 ACE H3 H3 H3 3H . H . . N 0 . . . 1 no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 19602 ACE stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C O no N 1 . 19602 ACE 2 . SING C CH3 no N 2 . 19602 ACE 3 . SING C H no N 3 . 19602 ACE 4 . SING CH3 H1 no N 4 . 19602 ACE 5 . SING CH3 H2 no N 5 . 19602 ACE 6 . SING CH3 H3 no N 6 . 19602 ACE stop_ save_ save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 19602 _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 19602 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 19602 ZN [Zn++] SMILES CACTVS 3.341 19602 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 19602 ZN [Zn+2] SMILES ACDLabs 10.04 19602 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 19602 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19602 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 19602 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19602 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 . 19602 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19602 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'pH 6.8' _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 entity_1 'natural abundance' . . 1 $entity_1 . . 2 . . mM . . . . 19602 1 2 bis-Tris '[U-99% 2H]' . . . . . . 20 . . mM . . . . 19602 1 3 TSP 'd4 (100%)' . . . . . . 40 . . uM . . . . 19602 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19602 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19602 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19602 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'pH 7.2' _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 entity_1 'natural abundance' . . 1 $entity_1 . . 2 . . mM . . . . 19602 2 2 bis-Tris '[U-99% 2H]' . . . . . . 20 . . mM . . . . 19602 2 3 TSP 'd4 (100%)' . . . . . . 40 . . uM . . . . 19602 2 4 D2O 'natural abundance' . . . . . . 100 . . % . . . . 19602 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 19602 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'pH 6.8' _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 entity_1 'natural abundance' . . 1 $entity_1 . . 2 . . mM . . . . 19602 3 2 'zinc cloride' 'natural abundance' . . . . . . 1 . . mM . . . . 19602 3 3 bis-Tris '[U-99% 2H]' . . . . . . 20 . . mM . . . . 19602 3 4 TSP 'd4 (100%)' . . . . . . 40 . . uM . . . . 19602 3 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19602 3 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19602 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 19602 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'pD 7.2' _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 entity_1 'natural abundance' . . 1 $entity_1 . . 2 . . mM . . . . 19602 4 2 'zinc cloride' 'natural abundance' . . . . . . 1 . . mM . . . . 19602 4 3 bis-Tris '[U-99% 2H]' . . . . . . 20 . . mM . . . . 19602 4 4 TSP 'd4 (100%)' . . . . . . 40 . . uM . . . . 19602 4 5 D2O 'natural abundance' . . . . . . 100 . . % . . . . 19602 4 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 19602 _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 6.8 . pH 19602 1 pressure 1 . atm 19602 1 temperature 274 . K 19602 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 19602 _Sample_condition_list.ID 2 _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 pD 7.2 . pH 19602 2 pressure 1 . atm 19602 2 temperature 278 . K 19602 2 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 19602 _Software.ID 1 _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' . . 19602 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19602 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19602 _Software.ID 2 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19602 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19602 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19602 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 19602 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19602 3 stop_ save_ save_NMRest _Software.Sf_category software _Software.Sf_framecode NMRest _Software.Entry_ID 19602 _Software.ID 4 _Software.Name NMRest _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Polshakov V. I.' . . 19602 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19602 4 stop_ save_ save_GROMACS _Software.Sf_category software _Software.Sf_framecode GROMACS _Software.Entry_ID 19602 _Software.ID 5 _Software.Name GROMACS _Software.Version 4.5.4 _Software.Details 'In house modified source code' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Van Der Spoel, Lindahl Hess, Groenhof, Mark and Berendsen' . . 19602 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19602 5 stop_ save_ save_CPMD _Software.Sf_category software _Software.Sf_framecode CPMD _Software.Entry_ID 19602 _Software.ID 6 _Software.Name CPMD _Software.Version . _Software.Details 'Used with GROMACS for QM/MM calculations' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'CPMD consortium' . http://www.cpmd.org/ 19602 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 19602 6 stop_ save_ save_PyMol _Software.Sf_category software _Software.Sf_framecode PyMol _Software.Entry_ID 19602 _Software.ID 7 _Software.Name PyMol _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID DeLano . . 19602 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19602 7 stop_ save_ save_InsightII _Software.Sf_category software _Software.Sf_framecode InsightII _Software.Entry_ID 19602 _Software.ID 8 _Software.Name InsightII _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 19602 8 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19602 8 stop_ save_ save_ProcheckNMR _Software.Sf_category software _Software.Sf_framecode ProcheckNMR _Software.Entry_ID 19602 _Software.ID 9 _Software.Name ProcheckNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski and MacArthur' . . 19602 9 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19602 9 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 19602 _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 19602 _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 . 600 . . . 19602 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 19602 _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 NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19602 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19602 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19602 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19602 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19602 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19602 1 7 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19602 1 8 '2D 1H-1H NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19602 1 9 '2D 1H-1H TOCSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19602 1 10 '2D 1H-15N HSQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19602 1 11 '2D 1H-13C HSQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19602 1 12 '2D 1H-1H NOESY' no . . . . . . . . . . 4 $sample_4 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19602 1 13 '2D 1H-1H TOCSY' no . . . . . . . . . . 4 $sample_4 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19602 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 19602 _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 TMS 'methyl carbon' . . . . ppm 0 internal indirect 0.251449530 . . . . . . . . . 19602 1 H 1 TSP 'methyl protons' . . . . ppm 0 internal direct 1.000000000 . . . . . . . . . 19602 1 N 15 'liquid anhydrous ammonia' nitrogen . . . . ppm 0 internal indirect 0.101329118 . . . . . . . . . 19602 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 19602 _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 'Metal binding domain 1-16 of human amyloid beta-peptide, H6R mutant, free peptide' _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 NOESY' 1 $sample_1 . 19602 1 2 '2D 1H-1H TOCSY' 1 $sample_1 . 19602 1 3 '2D DQF-COSY' 1 $sample_1 . 19602 1 4 '2D 1H-15N HSQC' 1 $sample_1 . 19602 1 5 '2D 1H-13C HSQC' 1 $sample_1 . 19602 1 6 '2D 1H-1H NOESY' 2 $sample_2 . 19602 1 7 '2D 1H-1H TOCSY' 2 $sample_2 . 19602 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 ACE CH3 C 13 24.400 0.020 . 1 . . . B 0 ACE CH3 . 19602 1 2 . 1 1 1 1 ACE H1 H 1 2.037 0.003 . 2 . . . B 0 ACE H1 . 19602 1 3 . 1 1 1 1 ACE H2 H 1 2.037 0.003 . 2 . . . B 0 ACE H2 . 19602 1 4 . 1 1 1 1 ACE H3 H 1 2.037 0.003 . 2 . . . B 0 ACE H3 . 19602 1 5 . 1 1 2 2 ASP H H 1 8.370 0.005 . 1 . . . B 1 ASP H . 19602 1 6 . 1 1 2 2 ASP HA H 1 4.549 0.006 . 1 . . . B 1 ASP HA . 19602 1 7 . 1 1 2 2 ASP HB2 H 1 2.700 0.006 . 2 . . . B 1 ASP HB2 . 19602 1 8 . 1 1 2 2 ASP HB3 H 1 2.633 0.002 . 2 . . . B 1 ASP HB3 . 19602 1 9 . 1 1 2 2 ASP CA C 13 54.579 0.020 . 1 . . . B 1 ASP CA . 19602 1 10 . 1 1 2 2 ASP CB C 13 41.276 0.008 . 1 . . . B 1 ASP CB . 19602 1 11 . 1 1 2 2 ASP N N 15 126.72 0.020 . 1 . . . B 1 ASP N . 19602 1 12 . 1 1 3 3 ALA H H 1 8.496 0.007 . 1 . . . B 2 ALA H . 19602 1 13 . 1 1 3 3 ALA HA H 1 4.231 0.005 . 1 . . . B 2 ALA HA . 19602 1 14 . 1 1 3 3 ALA HB1 H 1 1.384 0.003 . 1 . . . B 2 ALA HB1 . 19602 1 15 . 1 1 3 3 ALA HB2 H 1 1.384 0.003 . 1 . . . B 2 ALA HB2 . 19602 1 16 . 1 1 3 3 ALA HB3 H 1 1.384 0.003 . 1 . . . B 2 ALA HB3 . 19602 1 17 . 1 1 3 3 ALA CA C 13 53.021 0.020 . 1 . . . B 2 ALA CA . 19602 1 18 . 1 1 3 3 ALA CB C 13 18.906 0.020 . 1 . . . B 2 ALA CB . 19602 1 19 . 1 1 3 3 ALA N N 15 123.82 0.020 . 1 . . . B 2 ALA N . 19602 1 20 . 1 1 4 4 GLU H H 1 8.369 0.009 . 1 . . . B 3 GLU H . 19602 1 21 . 1 1 4 4 GLU HA H 1 4.143 0.005 . 1 . . . B 3 GLU HA . 19602 1 22 . 1 1 4 4 GLU HB2 H 1 1.914 0.004 . 2 . . . B 3 GLU HB2 . 19602 1 23 . 1 1 4 4 GLU HB3 H 1 1.914 0.008 . 2 . . . B 3 GLU HB3 . 19602 1 24 . 1 1 4 4 GLU HG2 H 1 2.186 0.020 . 2 . . . B 3 GLU HG2 . 19602 1 25 . 1 1 4 4 GLU HG3 H 1 2.097 0.020 . 2 . . . B 3 GLU HG3 . 19602 1 26 . 1 1 4 4 GLU CA C 13 56.891 0.020 . 1 . . . B 3 GLU CA . 19602 1 27 . 1 1 4 4 GLU CB C 13 29.893 0.020 . 1 . . . B 3 GLU CB . 19602 1 28 . 1 1 4 4 GLU CG C 13 36.145 0.020 . 1 . . . B 3 GLU CG . 19602 1 29 . 1 1 4 4 GLU N N 15 119.34 0.020 . 1 . . . B 3 GLU N . 19602 1 30 . 1 1 5 5 PHE H H 1 8.183 0.005 . 1 . . . B 4 PHE H . 19602 1 31 . 1 1 5 5 PHE HA H 1 4.558 0.005 . 1 . . . B 4 PHE HA . 19602 1 32 . 1 1 5 5 PHE HB2 H 1 3.114 0.003 . 2 . . . B 4 PHE HB2 . 19602 1 33 . 1 1 5 5 PHE HB3 H 1 3.069 0.003 . 2 . . . B 4 PHE HB3 . 19602 1 34 . 1 1 5 5 PHE HD1 H 1 7.230 0.005 . 3 . . . B 4 PHE HD1 . 19602 1 35 . 1 1 5 5 PHE HD2 H 1 7.230 0.005 . 3 . . . B 4 PHE HD2 . 19602 1 36 . 1 1 5 5 PHE HE1 H 1 7.331 0.008 . 3 . . . B 4 PHE HE1 . 19602 1 37 . 1 1 5 5 PHE HE2 H 1 7.331 0.008 . 3 . . . B 4 PHE HE2 . 19602 1 38 . 1 1 5 5 PHE HZ H 1 7.283 0.004 . 1 . . . B 4 PHE HZ . 19602 1 39 . 1 1 5 5 PHE CA C 13 57.911 0.020 . 1 . . . B 4 PHE CA . 19602 1 40 . 1 1 5 5 PHE CB C 13 39.269 0.020 . 1 . . . B 4 PHE CB . 19602 1 41 . 1 1 5 5 PHE CD1 C 13 131.74 0.020 . 3 . . . B 4 PHE CD1 . 19602 1 42 . 1 1 5 5 PHE CD2 C 13 131.74 0.020 . 3 . . . B 4 PHE CD2 . 19602 1 43 . 1 1 5 5 PHE CE1 C 13 131.318 0.020 . 3 . . . B 4 PHE CE1 . 19602 1 44 . 1 1 5 5 PHE CE2 C 13 131.318 0.020 . 3 . . . B 4 PHE CE2 . 19602 1 45 . 1 1 5 5 PHE CZ C 13 129.844 0.020 . 1 . . . B 4 PHE CZ . 19602 1 46 . 1 1 5 5 PHE N N 15 121.00 0.020 . 1 . . . B 4 PHE N . 19602 1 47 . 1 1 6 6 ARG H H 1 8.202 0.003 . 1 . . . B 5 ARG H . 19602 1 48 . 1 1 6 6 ARG HA H 1 4.222 0.008 . 1 . . . B 5 ARG HA . 19602 1 49 . 1 1 6 6 ARG HB2 H 1 1.783 0.009 . 2 . . . B 5 ARG HB2 . 19602 1 50 . 1 1 6 6 ARG HB3 H 1 1.694 0.009 . 2 . . . B 5 ARG HB3 . 19602 1 51 . 1 1 6 6 ARG HG2 H 1 1.573 0.009 . 2 . . . B 5 ARG HG2 . 19602 1 52 . 1 1 6 6 ARG HG3 H 1 1.520 0.009 . 2 . . . B 5 ARG HG3 . 19602 1 53 . 1 1 6 6 ARG HD2 H 1 3.147 0.006 . 2 . . . B 5 ARG HD2 . 19602 1 54 . 1 1 6 6 ARG HD3 H 1 3.147 0.006 . 2 . . . B 5 ARG HD3 . 19602 1 55 . 1 1 6 6 ARG HE H 1 7.386 0.006 . 1 . . . B 5 ARG HE . 19602 1 56 . 1 1 6 6 ARG CA C 13 55.941 0.011 . 1 . . . B 5 ARG CA . 19602 1 57 . 1 1 6 6 ARG CB C 13 30.726 0.011 . 1 . . . B 5 ARG CB . 19602 1 58 . 1 1 6 6 ARG CG C 13 27.099 0.011 . 1 . . . B 5 ARG CG . 19602 1 59 . 1 1 6 6 ARG CD C 13 43.114 0.011 . 1 . . . B 5 ARG CD . 19602 1 60 . 1 1 6 6 ARG N N 15 123.14 0.011 . 1 . . . B 5 ARG N . 19602 1 61 . 1 1 7 7 ARG H H 1 8.114 0.005 . 1 . . . B 6 ARG H . 19602 1 62 . 1 1 7 7 ARG HA H 1 4.248 0.007 . 1 . . . B 6 ARG HA . 19602 1 63 . 1 1 7 7 ARG HB2 H 1 1.844 0.004 . 2 . . . B 6 ARG HB2 . 19602 1 64 . 1 1 7 7 ARG HB3 H 1 1.768 0.004 . 2 . . . B 6 ARG HB3 . 19602 1 65 . 1 1 7 7 ARG HG2 H 1 1.641 0.006 . 2 . . . B 6 ARG HG2 . 19602 1 66 . 1 1 7 7 ARG HG3 H 1 1.587 0.006 . 2 . . . B 6 ARG HG3 . 19602 1 67 . 1 1 7 7 ARG HD2 H 1 3.148 0.006 . 2 . . . B 6 ARG HD2 . 19602 1 68 . 1 1 7 7 ARG HD3 H 1 3.148 0.006 . 2 . . . B 6 ARG HD3 . 19602 1 69 . 1 1 7 7 ARG HE H 1 7.278 0.006 . 1 . . . B 6 ARG HE . 19602 1 70 . 1 1 7 7 ARG CA C 13 56.035 0.011 . 1 . . . B 6 ARG CA . 19602 1 71 . 1 1 7 7 ARG CB C 13 30.604 0.011 . 1 . . . B 6 ARG CB . 19602 1 72 . 1 1 7 7 ARG CG C 13 27.029 0.011 . 1 . . . B 6 ARG CG . 19602 1 73 . 1 1 7 7 ARG CD C 13 43.114 0.011 . 1 . . . B 6 ARG CD . 19602 1 74 . 1 1 7 7 ARG N N 15 122.83 0.011 . 1 . . . B 6 ARG N . 19602 1 75 . 1 1 8 8 ASP H H 1 8.500 0.004 . 1 . . . B 7 ASP H . 19602 1 76 . 1 1 8 8 ASP HA H 1 4.635 0.006 . 1 . . . B 7 ASP HA . 19602 1 77 . 1 1 8 8 ASP HB2 H 1 2.742 0.004 . 2 . . . B 7 ASP HB2 . 19602 1 78 . 1 1 8 8 ASP HB3 H 1 2.697 0.004 . 2 . . . B 7 ASP HB3 . 19602 1 79 . 1 1 8 8 ASP CA C 13 54.216 0.020 . 1 . . . B 7 ASP CA . 19602 1 80 . 1 1 8 8 ASP CB C 13 41.181 0.020 . 1 . . . B 7 ASP CB . 19602 1 81 . 1 1 8 8 ASP N N 15 121.19 0.020 . 1 . . . B 7 ASP N . 19602 1 82 . 1 1 9 9 SER H H 1 8.436 0.015 . 1 . . . B 8 SER H . 19602 1 83 . 1 1 9 9 SER HA H 1 4.377 0.006 . 1 . . . B 8 SER HA . 19602 1 84 . 1 1 9 9 SER HB2 H 1 3.900 0.005 . 2 . . . B 8 SER HB2 . 19602 1 85 . 1 1 9 9 SER HB3 H 1 3.850 0.005 . 2 . . . B 8 SER HB3 . 19602 1 86 . 1 1 9 9 SER CA C 13 58.958 0.020 . 1 . . . B 8 SER CA . 19602 1 87 . 1 1 9 9 SER CB C 13 63.528 0.008 . 1 . . . B 8 SER CB . 19602 1 88 . 1 1 9 9 SER N N 15 116.37 0.008 . 1 . . . B 8 SER N . 19602 1 89 . 1 1 10 10 GLY H H 1 8.586 0.004 . 1 . . . B 9 GLY H . 19602 1 90 . 1 1 10 10 GLY HA2 H 1 3.947 0.006 . 2 . . . B 9 GLY HA2 . 19602 1 91 . 1 1 10 10 GLY HA3 H 1 3.895 0.004 . 2 . . . B 9 GLY HA3 . 19602 1 92 . 1 1 10 10 GLY CA C 13 45.253 0.020 . 1 . . . B 9 GLY CA . 19602 1 93 . 1 1 10 10 GLY N N 15 110.69 0.020 . 1 . . . B 9 GLY N . 19602 1 94 . 1 1 11 11 TYR H H 1 8.042 0.003 . 1 . . . B 10 TYR H . 19602 1 95 . 1 1 11 11 TYR HA H 1 4.501 0.010 . 1 . . . B 10 TYR HA . 19602 1 96 . 1 1 11 11 TYR HB2 H 1 3.044 0.006 . 2 . . . B 10 TYR HB2 . 19602 1 97 . 1 1 11 11 TYR HB3 H 1 2.972 0.005 . 2 . . . B 10 TYR HB3 . 19602 1 98 . 1 1 11 11 TYR HD1 H 1 7.088 0.004 . 3 . . . B 10 TYR HD1 . 19602 1 99 . 1 1 11 11 TYR HD2 H 1 7.088 0.004 . 3 . . . B 10 TYR HD2 . 19602 1 100 . 1 1 11 11 TYR HE1 H 1 6.799 0.007 . 3 . . . B 10 TYR HE1 . 19602 1 101 . 1 1 11 11 TYR HE2 H 1 6.799 0.007 . 3 . . . B 10 TYR HE2 . 19602 1 102 . 1 1 11 11 TYR CA C 13 58.251 0.020 . 1 . . . B 10 TYR CA . 19602 1 103 . 1 1 11 11 TYR CB C 13 38.750 0.016 . 1 . . . B 10 TYR CB . 19602 1 104 . 1 1 11 11 TYR CD1 C 13 133.129 0.020 . 3 . . . B 10 TYR CD1 . 19602 1 105 . 1 1 11 11 TYR CD2 C 13 133.129 0.020 . 3 . . . B 10 TYR CD2 . 19602 1 106 . 1 1 11 11 TYR CE1 C 13 118.018 0.020 . 3 . . . B 10 TYR CE1 . 19602 1 107 . 1 1 11 11 TYR CE2 C 13 118.018 0.020 . 3 . . . B 10 TYR CE2 . 19602 1 108 . 1 1 11 11 TYR N N 15 120.18 0.020 . 1 . . . B 10 TYR N . 19602 1 109 . 1 1 12 12 GLU H H 1 8.455 0.001 . 1 . . . B 11 GLU H . 19602 1 110 . 1 1 12 12 GLU HA H 1 3.994 0.010 . 1 . . . B 11 GLU HA . 19602 1 111 . 1 1 12 12 GLU HB2 H 1 1.934 0.004 . 2 . . . B 11 GLU HB2 . 19602 1 112 . 1 1 12 12 GLU HB3 H 1 1.865 0.004 . 2 . . . B 11 GLU HB3 . 19602 1 113 . 1 1 12 12 GLU HG2 H 1 2.210 0.004 . 2 . . . B 11 GLU HG2 . 19602 1 114 . 1 1 12 12 GLU HG3 H 1 2.173 0.004 . 2 . . . B 11 GLU HG3 . 19602 1 115 . 1 1 12 12 GLU CA C 13 56.472 0.020 . 1 . . . B 11 GLU CA . 19602 1 116 . 1 1 12 12 GLU CB C 13 30.243 0.020 . 1 . . . B 11 GLU CB . 19602 1 117 . 1 1 12 12 GLU CG C 13 36.145 0.020 . 1 . . . B 11 GLU CG . 19602 1 118 . 1 1 12 12 GLU N N 15 122.60 0.020 . 1 . . . B 11 GLU N . 19602 1 119 . 1 1 13 13 VAL H H 1 8.153 0.016 . 1 . . . B 12 VAL H . 19602 1 120 . 1 1 13 13 VAL HA H 1 3.932 0.005 . 1 . . . B 12 VAL HA . 19602 1 121 . 1 1 13 13 VAL HB H 1 1.950 0.002 . 1 . . . B 12 VAL HB . 19602 1 122 . 1 1 13 13 VAL HG11 H 1 0.776 0.002 . 2 . . . B 12 VAL HG11 . 19602 1 123 . 1 1 13 13 VAL HG12 H 1 0.776 0.002 . 2 . . . B 12 VAL HG12 . 19602 1 124 . 1 1 13 13 VAL HG13 H 1 0.776 0.002 . 2 . . . B 12 VAL HG13 . 19602 1 125 . 1 1 13 13 VAL HG21 H 1 0.884 0.003 . 2 . . . B 12 VAL HG21 . 19602 1 126 . 1 1 13 13 VAL HG22 H 1 0.884 0.003 . 2 . . . B 12 VAL HG22 . 19602 1 127 . 1 1 13 13 VAL HG23 H 1 0.884 0.003 . 2 . . . B 12 VAL HG23 . 19602 1 128 . 1 1 13 13 VAL CA C 13 62.726 0.020 . 1 . . . B 12 VAL CA . 19602 1 129 . 1 1 13 13 VAL CB C 13 32.461 0.020 . 1 . . . B 12 VAL CB . 19602 1 130 . 1 1 13 13 VAL CG1 C 13 20.69 0.020 . 2 . . . B 12 VAL CG1 . 19602 1 131 . 1 1 13 13 VAL N N 15 121.21 0.020 . 1 . . . B 12 VAL N . 19602 1 132 . 1 1 14 14 HIS H H 1 8.406 0.008 . 1 . . . B 13 HIS H . 19602 1 133 . 1 1 14 14 HIS HA H 1 4.629 0.008 . 1 . . . B 13 HIS HA . 19602 1 134 . 1 1 14 14 HIS HB2 H 1 3.095 0.002 . 2 . . . B 13 HIS HB2 . 19602 1 135 . 1 1 14 14 HIS HB3 H 1 3.036 0.002 . 2 . . . B 13 HIS HB3 . 19602 1 136 . 1 1 14 14 HIS HD2 H 1 7.044 0.007 . 1 . . . B 13 HIS HD2 . 19602 1 137 . 1 1 14 14 HIS HE1 H 1 8.070 0.005 . 1 . . . B 13 HIS HE1 . 19602 1 138 . 1 1 14 14 HIS CA C 13 55.808 0.020 . 1 . . . B 13 HIS CA . 19602 1 139 . 1 1 14 14 HIS CB C 13 30.251 0.020 . 1 . . . B 13 HIS CB . 19602 1 140 . 1 1 14 14 HIS CD2 C 13 119.54 0.020 . 1 . . . B 13 HIS CD2 . 19602 1 141 . 1 1 14 14 HIS CE1 C 13 137.64 0.020 . 1 . . . B 13 HIS CE1 . 19602 1 142 . 1 1 14 14 HIS N N 15 122.23 0.020 . 1 . . . B 13 HIS N . 19602 1 143 . 1 1 15 15 HIS H H 1 8.348 0.005 . 1 . . . B 14 HIS H . 19602 1 144 . 1 1 15 15 HIS HA H 1 4.593 0.009 . 1 . . . B 14 HIS HA . 19602 1 145 . 1 1 15 15 HIS HB2 H 1 3.123 0.004 . 2 . . . B 14 HIS HB2 . 19602 1 146 . 1 1 15 15 HIS HB3 H 1 3.016 0.006 . 2 . . . B 14 HIS HB3 . 19602 1 147 . 1 1 15 15 HIS HD2 H 1 7.038 0.005 . 1 . . . B 14 HIS HD2 . 19602 1 148 . 1 1 15 15 HIS HE1 H 1 8.018 0.005 . 1 . . . B 14 HIS HE1 . 19602 1 149 . 1 1 15 15 HIS CA C 13 56.055 0.020 . 1 . . . B 14 HIS CA . 19602 1 150 . 1 1 15 15 HIS CB C 13 30.368 0.020 . 1 . . . B 14 HIS CB . 19602 1 151 . 1 1 15 15 HIS CD2 C 13 119.54 0.020 . 1 . . . B 14 HIS CD2 . 19602 1 152 . 1 1 15 15 HIS CE1 C 13 137.64 0.020 . 1 . . . B 14 HIS CE1 . 19602 1 153 . 1 1 15 15 HIS N N 15 121.11 0.020 . 1 . . . B 14 HIS N . 19602 1 154 . 1 1 16 16 GLN H H 1 8.573 0.007 . 1 . . . B 15 GLN H . 19602 1 155 . 1 1 16 16 GLN HA H 1 4.307 0.004 . 1 . . . B 15 GLN HA . 19602 1 156 . 1 1 16 16 GLN HB2 H 1 2.107 0.004 . 2 . . . B 15 GLN HB2 . 19602 1 157 . 1 1 16 16 GLN HB3 H 1 1.987 0.004 . 2 . . . B 15 GLN HB3 . 19602 1 158 . 1 1 16 16 GLN HG2 H 1 2.357 0.007 . 2 . . . B 15 GLN HG2 . 19602 1 159 . 1 1 16 16 GLN HG3 H 1 2.357 0.007 . 2 . . . B 15 GLN HG3 . 19602 1 160 . 1 1 16 16 GLN HE21 H 1 7.648 0.004 . 2 . . . B 15 GLN HE21 . 19602 1 161 . 1 1 16 16 GLN HE22 H 1 6.972 0.004 . 2 . . . B 15 GLN HE22 . 19602 1 162 . 1 1 16 16 GLN CA C 13 55.729 0.020 . 1 . . . B 15 GLN CA . 19602 1 163 . 1 1 16 16 GLN CB C 13 29.224 0.020 . 1 . . . B 15 GLN CB . 19602 1 164 . 1 1 16 16 GLN CG C 13 33.538 0.020 . 1 . . . B 15 GLN CG . 19602 1 165 . 1 1 16 16 GLN N N 15 122.17 0.020 . 1 . . . B 15 GLN N . 19602 1 166 . 1 1 17 17 LYS H H 1 8.588 0.006 . 1 . . . B 16 LYS H . 19602 1 167 . 1 1 17 17 LYS HA H 1 4.262 0.004 . 1 . . . B 16 LYS HA . 19602 1 168 . 1 1 17 17 LYS HB2 H 1 1.860 0.009 . 2 . . . B 16 LYS HB2 . 19602 1 169 . 1 1 17 17 LYS HB3 H 1 1.785 0.010 . 2 . . . B 16 LYS HB3 . 19602 1 170 . 1 1 17 17 LYS HG2 H 1 1.486 0.004 . 2 . . . B 16 LYS HG2 . 19602 1 171 . 1 1 17 17 LYS HG3 H 1 1.439 0.005 . 2 . . . B 16 LYS HG3 . 19602 1 172 . 1 1 17 17 LYS HD2 H 1 1.694 0.006 . 2 . . . B 16 LYS HD2 . 19602 1 173 . 1 1 17 17 LYS HD3 H 1 1.694 0.006 . 2 . . . B 16 LYS HD3 . 19602 1 174 . 1 1 17 17 LYS HE2 H 1 2.987 0.004 . 2 . . . B 16 LYS HE2 . 19602 1 175 . 1 1 17 17 LYS HE3 H 1 2.987 0.004 . 2 . . . B 16 LYS HE3 . 19602 1 176 . 1 1 17 17 LYS CA C 13 56.193 0.024 . 1 . . . B 16 LYS CA . 19602 1 177 . 1 1 17 17 LYS CB C 13 32.953 0.024 . 1 . . . B 16 LYS CB . 19602 1 178 . 1 1 17 17 LYS CG C 13 24.836 0.020 . 1 . . . B 16 LYS CG . 19602 1 179 . 1 1 17 17 LYS CD C 13 28.928 0.020 . 1 . . . B 16 LYS CD . 19602 1 180 . 1 1 17 17 LYS CE C 13 41.772 0.020 . 1 . . . B 16 LYS CE . 19602 1 181 . 1 1 17 17 LYS N N 15 123.71 0.020 . 1 . . . B 16 LYS N . 19602 1 stop_ save_ save_Assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode Assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 19602 _Assigned_chem_shift_list.ID 2 _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 'Metal binding domain 1-16 of human amyloid beta-peptide, H6R mutant, complex of peptide monomer with Zn' _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 8 '2D 1H-1H NOESY' 3 $sample_3 . 19602 2 9 '2D 1H-1H TOCSY' 3 $sample_3 . 19602 2 10 '2D 1H-15N HSQC' 3 $sample_3 . 19602 2 11 '2D 1H-13C HSQC' 3 $sample_3 . 19602 2 12 '2D 1H-1H NOESY' 4 $sample_4 . 19602 2 13 '2D 1H-1H TOCSY' 4 $sample_4 . 19602 2 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 ACE CH3 C 13 24.359 0.020 . 1 . . . B 0 ACE CH3 . 19602 2 2 . 1 1 1 1 ACE H1 H 1 2.03 0.003 . 2 . . . B 0 ACE H1 . 19602 2 3 . 1 1 1 1 ACE H2 H 1 2.03 0.003 . 2 . . . B 0 ACE H2 . 19602 2 4 . 1 1 1 1 ACE H3 H 1 2.03 0.003 . 2 . . . B 0 ACE H3 . 19602 2 5 . 1 1 2 2 ASP H H 1 8.414 0.005 . 1 . . . B 1 ASP H . 19602 2 6 . 1 1 2 2 ASP HA H 1 4.556 0.006 . 1 . . . B 1 ASP HA . 19602 2 7 . 1 1 2 2 ASP HB2 H 1 2.701 0.006 . 2 . . . B 1 ASP HB2 . 19602 2 8 . 1 1 2 2 ASP HB3 H 1 2.651 0.002 . 2 . . . B 1 ASP HB3 . 19602 2 9 . 1 1 2 2 ASP CA C 13 54.513 0.020 . 1 . . . B 1 ASP CA . 19602 2 10 . 1 1 2 2 ASP CB C 13 41.166 0.008 . 1 . . . B 1 ASP CB . 19602 2 11 . 1 1 2 2 ASP N N 15 126.92 0.008 . 1 . . . B 1 ASP N . 19602 2 12 . 1 1 3 3 ALA H H 1 8.537 0.007 . 1 . . . B 2 ALA H . 19602 2 13 . 1 1 3 3 ALA HA H 1 4.220 0.005 . 1 . . . B 2 ALA HA . 19602 2 14 . 1 1 3 3 ALA HB1 H 1 1.388 0.003 . 1 . . . B 2 ALA HB1 . 19602 2 15 . 1 1 3 3 ALA HB2 H 1 1.388 0.003 . 1 . . . B 2 ALA HB2 . 19602 2 16 . 1 1 3 3 ALA HB3 H 1 1.388 0.003 . 1 . . . B 2 ALA HB3 . 19602 2 17 . 1 1 3 3 ALA CA C 13 53.140 0.020 . 1 . . . B 2 ALA CA . 19602 2 18 . 1 1 3 3 ALA CB C 13 18.923 0.020 . 1 . . . B 2 ALA CB . 19602 2 19 . 1 1 3 3 ALA N N 15 123.84 0.020 . 1 . . . B 2 ALA N . 19602 2 20 . 1 1 4 4 GLU H H 1 8.393 0.009 . 1 . . . B 3 GLU H . 19602 2 21 . 1 1 4 4 GLU HA H 1 4.142 0.005 . 1 . . . B 3 GLU HA . 19602 2 22 . 1 1 4 4 GLU HB2 H 1 1.920 0.004 . 2 . . . B 3 GLU HB2 . 19602 2 23 . 1 1 4 4 GLU HB3 H 1 1.920 0.008 . 2 . . . B 3 GLU HB3 . 19602 2 24 . 1 1 4 4 GLU HG2 H 1 2.197 0.020 . 2 . . . B 3 GLU HG2 . 19602 2 25 . 1 1 4 4 GLU HG3 H 1 2.104 0.020 . 2 . . . B 3 GLU HG3 . 19602 2 26 . 1 1 4 4 GLU CA C 13 56.954 0.020 . 1 . . . B 3 GLU CA . 19602 2 27 . 1 1 4 4 GLU CB C 13 29.793 0.020 . 1 . . . B 3 GLU CB . 19602 2 28 . 1 1 4 4 GLU CG C 13 36.028 0.020 . 1 . . . B 3 GLU CG . 19602 2 29 . 1 1 4 4 GLU N N 15 119.47 0.020 . 1 . . . B 3 GLU N . 19602 2 30 . 1 1 5 5 PHE H H 1 8.208 0.005 . 1 . . . B 4 PHE H . 19602 2 31 . 1 1 5 5 PHE HA H 1 4.541 0.005 . 1 . . . B 4 PHE HA . 19602 2 32 . 1 1 5 5 PHE HB2 H 1 3.119 0.003 . 2 . . . B 4 PHE HB2 . 19602 2 33 . 1 1 5 5 PHE HB3 H 1 3.067 0.003 . 2 . . . B 4 PHE HB3 . 19602 2 34 . 1 1 5 5 PHE HD1 H 1 7.212 0.005 . 3 . . . B 4 PHE HD1 . 19602 2 35 . 1 1 5 5 PHE HD2 H 1 7.212 0.005 . 3 . . . B 4 PHE HD2 . 19602 2 36 . 1 1 5 5 PHE HE1 H 1 7.303 0.008 . 3 . . . B 4 PHE HE1 . 19602 2 37 . 1 1 5 5 PHE HE2 H 1 7.303 0.008 . 3 . . . B 4 PHE HE2 . 19602 2 38 . 1 1 5 5 PHE HZ H 1 7.255 0.004 . 1 . . . B 4 PHE HZ . 19602 2 39 . 1 1 5 5 PHE CA C 13 58.159 0.020 . 1 . . . B 4 PHE CA . 19602 2 40 . 1 1 5 5 PHE CB C 13 39.177 0.020 . 1 . . . B 4 PHE CB . 19602 2 41 . 1 1 5 5 PHE CD1 C 13 131.72 0.020 . 3 . . . B 4 PHE CD1 . 19602 2 42 . 1 1 5 5 PHE CD2 C 13 131.72 0.020 . 3 . . . B 4 PHE CD2 . 19602 2 43 . 1 1 5 5 PHE CE1 C 13 131.371 0.020 . 3 . . . B 4 PHE CE1 . 19602 2 44 . 1 1 5 5 PHE CE2 C 13 131.371 0.020 . 3 . . . B 4 PHE CE2 . 19602 2 45 . 1 1 5 5 PHE CZ C 13 129.798 0.020 . 1 . . . B 4 PHE CZ . 19602 2 46 . 1 1 5 5 PHE N N 15 121.12 0.020 . 1 . . . B 4 PHE N . 19602 2 47 . 1 1 6 6 ARG H H 1 8.201 0.003 . 1 . . . B 5 ARG H . 19602 2 48 . 1 1 6 6 ARG HA H 1 4.201 0.008 . 1 . . . B 5 ARG HA . 19602 2 49 . 1 1 6 6 ARG HB2 H 1 1.793 0.009 . 2 . . . B 5 ARG HB2 . 19602 2 50 . 1 1 6 6 ARG HB3 H 1 1.701 0.009 . 2 . . . B 5 ARG HB3 . 19602 2 51 . 1 1 6 6 ARG HG2 H 1 1.577 0.009 . 2 . . . B 5 ARG HG2 . 19602 2 52 . 1 1 6 6 ARG HG3 H 1 1.515 0.009 . 2 . . . B 5 ARG HG3 . 19602 2 53 . 1 1 6 6 ARG HD2 H 1 3.138 0.006 . 2 . . . B 5 ARG HD2 . 19602 2 54 . 1 1 6 6 ARG HD3 H 1 3.138 0.006 . 2 . . . B 5 ARG HD3 . 19602 2 55 . 1 1 6 6 ARG HE H 1 7.293 0.006 . 1 . . . B 5 ARG HE . 19602 2 56 . 1 1 6 6 ARG CA C 13 56.36 0.011 . 1 . . . B 5 ARG CA . 19602 2 57 . 1 1 6 6 ARG CB C 13 30.663 0.011 . 1 . . . B 5 ARG CB . 19602 2 58 . 1 1 6 6 ARG CG C 13 27.321 0.011 . 1 . . . B 5 ARG CG . 19602 2 59 . 1 1 6 6 ARG CD C 13 43.104 0.011 . 1 . . . B 5 ARG CD . 19602 2 60 . 1 1 6 6 ARG N N 15 123.11 0.011 . 1 . . . B 5 ARG N . 19602 2 61 . 1 1 7 7 ARG H H 1 8.39 0.005 . 1 . . . B 6 ARG H . 19602 2 62 . 1 1 7 7 ARG HA H 1 4.226 0.007 . 1 . . . B 6 ARG HA . 19602 2 63 . 1 1 7 7 ARG HB2 H 1 1.852 0.004 . 2 . . . B 6 ARG HB2 . 19602 2 64 . 1 1 7 7 ARG HB3 H 1 1.782 0.004 . 2 . . . B 6 ARG HB3 . 19602 2 65 . 1 1 7 7 ARG HG2 H 1 1.647 0.006 . 2 . . . B 6 ARG HG2 . 19602 2 66 . 1 1 7 7 ARG HG3 H 1 1.577 0.006 . 2 . . . B 6 ARG HG3 . 19602 2 67 . 1 1 7 7 ARG HD2 H 1 3.146 0.006 . 2 . . . B 6 ARG HD2 . 19602 2 68 . 1 1 7 7 ARG HD3 H 1 3.146 0.006 . 2 . . . B 6 ARG HD3 . 19602 2 69 . 1 1 7 7 ARG HE H 1 7.290 0.006 . 1 . . . B 6 ARG HE . 19602 2 70 . 1 1 7 7 ARG CA C 13 56.112 0.011 . 1 . . . B 6 ARG CA . 19602 2 71 . 1 1 7 7 ARG CB C 13 30.546 0.011 . 1 . . . B 6 ARG CB . 19602 2 72 . 1 1 7 7 ARG CG C 13 27.132 0.011 . 1 . . . B 6 ARG CG . 19602 2 73 . 1 1 7 7 ARG CD C 13 43.14 0.011 . 1 . . . B 6 ARG CD . 19602 2 74 . 1 1 7 7 ARG N N 15 122.67 0.011 . 1 . . . B 6 ARG N . 19602 2 75 . 1 1 8 8 ASP H H 1 8.494 0.004 . 1 . . . B 7 ASP H . 19602 2 76 . 1 1 8 8 ASP HA H 1 4.649 0.006 . 1 . . . B 7 ASP HA . 19602 2 77 . 1 1 8 8 ASP HB2 H 1 2.760 0.004 . 2 . . . B 7 ASP HB2 . 19602 2 78 . 1 1 8 8 ASP HB3 H 1 2.701 0.004 . 2 . . . B 7 ASP HB3 . 19602 2 79 . 1 1 8 8 ASP CA C 13 54.146 0.020 . 1 . . . B 7 ASP CA . 19602 2 80 . 1 1 8 8 ASP N N 15 121.31 0.020 . 1 . . . B 7 ASP N . 19602 2 81 . 1 1 9 9 SER H H 1 8.454 0.015 . 1 . . . B 8 SER H . 19602 2 82 . 1 1 9 9 SER HA H 1 4.354 0.006 . 1 . . . B 8 SER HA . 19602 2 83 . 1 1 9 9 SER HB2 H 1 3.908 0.005 . 2 . . . B 8 SER HB2 . 19602 2 84 . 1 1 9 9 SER HB3 H 1 3.841 0.005 . 2 . . . B 8 SER HB3 . 19602 2 85 . 1 1 9 9 SER CA C 13 58.856 0.020 . 1 . . . B 8 SER CA . 19602 2 86 . 1 1 9 9 SER CB C 13 63.447 0.008 . 1 . . . B 8 SER CB . 19602 2 87 . 1 1 9 9 SER N N 15 116.90 0.008 . 1 . . . B 8 SER N . 19602 2 88 . 1 1 10 10 GLY H H 1 8.570 0.004 . 1 . . . B 9 GLY H . 19602 2 89 . 1 1 10 10 GLY HA2 H 1 3.918 0.006 . 2 . . . B 9 GLY HA2 . 19602 2 90 . 1 1 10 10 GLY HA3 H 1 3.918 0.004 . 2 . . . B 9 GLY HA3 . 19602 2 91 . 1 1 10 10 GLY CA C 13 45.117 0.020 . 1 . . . B 9 GLY CA . 19602 2 92 . 1 1 10 10 GLY N N 15 110.80 0.020 . 1 . . . B 9 GLY N . 19602 2 93 . 1 1 11 11 TYR H H 1 8.058 0.003 . 1 . . . B 10 TYR H . 19602 2 94 . 1 1 11 11 TYR HA H 1 4.485 0.010 . 1 . . . B 10 TYR HA . 19602 2 95 . 1 1 11 11 TYR HB2 H 1 3.040 0.006 . 2 . . . B 10 TYR HB2 . 19602 2 96 . 1 1 11 11 TYR HB3 H 1 2.954 0.005 . 2 . . . B 10 TYR HB3 . 19602 2 97 . 1 1 11 11 TYR HD1 H 1 7.070 0.004 . 3 . . . B 10 TYR HD1 . 19602 2 98 . 1 1 11 11 TYR HD2 H 1 7.070 0.004 . 3 . . . B 10 TYR HD2 . 19602 2 99 . 1 1 11 11 TYR HE1 H 1 6.776 0.007 . 3 . . . B 10 TYR HE1 . 19602 2 100 . 1 1 11 11 TYR HE2 H 1 6.776 0.007 . 3 . . . B 10 TYR HE2 . 19602 2 101 . 1 1 11 11 TYR CA C 13 58.245 0.020 . 1 . . . B 10 TYR CA . 19602 2 102 . 1 1 11 11 TYR CB C 13 38.924 0.016 . 1 . . . B 10 TYR CB . 19602 2 103 . 1 1 11 11 TYR CD1 C 13 133.111 0.020 . 3 . . . B 10 TYR CD1 . 19602 2 104 . 1 1 11 11 TYR CD2 C 13 133.111 0.020 . 3 . . . B 10 TYR CD2 . 19602 2 105 . 1 1 11 11 TYR CE1 C 13 117.97 0.020 . 3 . . . B 10 TYR CE1 . 19602 2 106 . 1 1 11 11 TYR CE2 C 13 117.97 0.020 . 3 . . . B 10 TYR CE2 . 19602 2 107 . 1 1 11 11 TYR N N 15 120.23 0.020 . 1 . . . B 10 TYR N . 19602 2 108 . 1 1 12 12 GLU H H 1 8.467 0.001 . 1 . . . B 11 GLU H . 19602 2 109 . 1 1 12 12 GLU HA H 1 4.200 0.010 . 1 . . . B 11 GLU HA . 19602 2 110 . 1 1 12 12 GLU HB2 H 1 1.920 0.004 . 2 . . . B 11 GLU HB2 . 19602 2 111 . 1 1 12 12 GLU HB3 H 1 1.879 0.004 . 2 . . . B 11 GLU HB3 . 19602 2 112 . 1 1 12 12 GLU HG2 H 1 2.206 0.004 . 2 . . . B 11 GLU HG2 . 19602 2 113 . 1 1 12 12 GLU HG3 H 1 2.206 0.004 . 2 . . . B 11 GLU HG3 . 19602 2 114 . 1 1 12 12 GLU CA C 13 55.98 0.020 . 1 . . . B 11 GLU CA . 19602 2 115 . 1 1 12 12 GLU CB C 13 29.920 0.020 . 1 . . . B 11 GLU CB . 19602 2 116 . 1 1 12 12 GLU CG C 13 35.78 0.020 . 1 . . . B 11 GLU CG . 19602 2 117 . 1 1 13 13 VAL H H 1 8.210 0.016 . 1 . . . B 12 VAL H . 19602 2 118 . 1 1 13 13 VAL HA H 1 3.931 0.005 . 1 . . . B 12 VAL HA . 19602 2 119 . 1 1 13 13 VAL HB H 1 1.954 0.002 . 1 . . . B 12 VAL HB . 19602 2 120 . 1 1 13 13 VAL HG11 H 1 0.759 0.002 . 2 . . . B 12 VAL HG11 . 19602 2 121 . 1 1 13 13 VAL HG12 H 1 0.759 0.002 . 2 . . . B 12 VAL HG12 . 19602 2 122 . 1 1 13 13 VAL HG13 H 1 0.759 0.002 . 2 . . . B 12 VAL HG13 . 19602 2 123 . 1 1 13 13 VAL HG21 H 1 0.868 0.003 . 2 . . . B 12 VAL HG21 . 19602 2 124 . 1 1 13 13 VAL HG22 H 1 0.868 0.003 . 2 . . . B 12 VAL HG22 . 19602 2 125 . 1 1 13 13 VAL HG23 H 1 0.868 0.003 . 2 . . . B 12 VAL HG23 . 19602 2 126 . 1 1 13 13 VAL CA C 13 62.619 0.020 . 1 . . . B 12 VAL CA . 19602 2 127 . 1 1 13 13 VAL CB C 13 32.320 0.020 . 1 . . . B 12 VAL CB . 19602 2 128 . 1 1 13 13 VAL CG1 C 13 20.63 0.020 . 2 . . . B 12 VAL CG1 . 19602 2 129 . 1 1 13 13 VAL CG2 C 13 20.69 0.020 . 2 . . . B 12 VAL CG2 . 19602 2 130 . 1 1 14 14 HIS H H 1 8.410 0.008 . 1 . . . B 13 HIS H . 19602 2 131 . 1 1 14 14 HIS HA H 1 4.611 0.008 . 1 . . . B 13 HIS HA . 19602 2 132 . 1 1 14 14 HIS HB2 H 1 3.125 0.002 . 2 . . . B 13 HIS HB2 . 19602 2 133 . 1 1 14 14 HIS HB3 H 1 3.125 0.002 . 2 . . . B 13 HIS HB3 . 19602 2 134 . 1 1 14 14 HIS HD2 H 1 6.969 0.007 . 1 . . . B 13 HIS HD2 . 19602 2 135 . 1 1 14 14 HIS HE1 H 1 7.890 0.005 . 1 . . . B 13 HIS HE1 . 19602 2 136 . 1 1 14 14 HIS CA C 13 55.94 0.020 . 1 . . . B 13 HIS CA . 19602 2 137 . 1 1 15 15 HIS H H 1 8.420 0.005 . 1 . . . B 14 HIS H . 19602 2 138 . 1 1 15 15 HIS HA H 1 4.571 0.009 . 1 . . . B 14 HIS HA . 19602 2 139 . 1 1 15 15 HIS HB2 H 1 3.151 0.004 . 2 . . . B 14 HIS HB2 . 19602 2 140 . 1 1 15 15 HIS HB3 H 1 3.099 0.006 . 2 . . . B 14 HIS HB3 . 19602 2 141 . 1 1 15 15 HIS HD2 H 1 6.969 0.005 . 1 . . . B 14 HIS HD2 . 19602 2 142 . 1 1 15 15 HIS HE1 H 1 7.890 0.005 . 1 . . . B 14 HIS HE1 . 19602 2 143 . 1 1 15 15 HIS CA C 13 55.962 0.020 . 1 . . . B 14 HIS CA . 19602 2 144 . 1 1 16 16 GLN H H 1 8.535 0.007 . 1 . . . B 15 GLN H . 19602 2 145 . 1 1 16 16 GLN HA H 1 4.328 0.004 . 1 . . . B 15 GLN HA . 19602 2 146 . 1 1 16 16 GLN HB2 H 1 2.116 0.004 . 2 . . . B 15 GLN HB2 . 19602 2 147 . 1 1 16 16 GLN HB3 H 1 2.000 0.004 . 2 . . . B 15 GLN HB3 . 19602 2 148 . 1 1 16 16 GLN HG2 H 1 2.368 0.007 . 2 . . . B 15 GLN HG2 . 19602 2 149 . 1 1 16 16 GLN HG3 H 1 2.368 0.007 . 2 . . . B 15 GLN HG3 . 19602 2 150 . 1 1 16 16 GLN HE21 H 1 7.668 0.004 . 2 . . . B 15 GLN HE21 . 19602 2 151 . 1 1 16 16 GLN HE22 H 1 6.996 0.004 . 2 . . . B 15 GLN HE22 . 19602 2 152 . 1 1 16 16 GLN CA C 13 55.690 0.020 . 1 . . . B 15 GLN CA . 19602 2 153 . 1 1 16 16 GLN CB C 13 29.436 0.020 . 1 . . . B 15 GLN CB . 19602 2 154 . 1 1 16 16 GLN CG C 13 33.549 0.020 . 1 . . . B 15 GLN CG . 19602 2 155 . 1 1 17 17 LYS H H 1 8.630 0.006 . 1 . . . B 16 LYS H . 19602 2 156 . 1 1 17 17 LYS HA H 1 4.252 0.004 . 1 . . . B 16 LYS HA . 19602 2 157 . 1 1 17 17 LYS HB2 H 1 1.839 0.009 . 2 . . . B 16 LYS HB2 . 19602 2 158 . 1 1 17 17 LYS HB3 H 1 1.792 0.010 . 2 . . . B 16 LYS HB3 . 19602 2 159 . 1 1 17 17 LYS HG2 H 1 1.492 0.004 . 2 . . . B 16 LYS HG2 . 19602 2 160 . 1 1 17 17 LYS HG3 H 1 1.443 0.005 . 2 . . . B 16 LYS HG3 . 19602 2 161 . 1 1 17 17 LYS HD2 H 1 1.692 0.006 . 2 . . . B 16 LYS HD2 . 19602 2 162 . 1 1 17 17 LYS HD3 H 1 1.692 0.006 . 2 . . . B 16 LYS HD3 . 19602 2 163 . 1 1 17 17 LYS HE2 H 1 2.999 0.004 . 2 . . . B 16 LYS HE2 . 19602 2 164 . 1 1 17 17 LYS HE3 H 1 2.999 0.004 . 2 . . . B 16 LYS HE3 . 19602 2 165 . 1 1 17 17 LYS CA C 13 56.284 0.024 . 1 . . . B 16 LYS CA . 19602 2 166 . 1 1 17 17 LYS CB C 13 32.944 0.024 . 1 . . . B 16 LYS CB . 19602 2 167 . 1 1 17 17 LYS CG C 13 24.848 0.020 . 1 . . . B 16 LYS CG . 19602 2 168 . 1 1 17 17 LYS CD C 13 28.891 0.020 . 1 . . . B 16 LYS CD . 19602 2 169 . 1 1 17 17 LYS CE C 13 41.734 0.020 . 1 . . . B 16 LYS CE . 19602 2 170 . 1 1 17 17 LYS N N 15 123.83 0.020 . 1 . . . B 16 LYS N . 19602 2 171 . 1 1 18 18 NH2 HN1 H 1 7.833 0.002 . 2 . . . B 17 NH2 HN1 . 19602 2 172 . 1 1 18 18 NH2 HN2 H 1 7.288 0.004 . 2 . . . B 17 NH2 HN2 . 19602 2 stop_ save_ save_Assigned_chemical_shifts_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode Assigned_chemical_shifts_3 _Assigned_chem_shift_list.Entry_ID 19602 _Assigned_chem_shift_list.ID 3 _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 'Metal binding domain 1-16 of human amyloid beta-peptide, H6R mutant, complex of peptide dimer with Zn ion' _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 8 '2D 1H-1H NOESY' 3 $sample_3 . 19602 3 9 '2D 1H-1H TOCSY' 3 $sample_3 . 19602 3 10 '2D 1H-15N HSQC' 3 $sample_3 . 19602 3 11 '2D 1H-13C HSQC' 3 $sample_3 . 19602 3 12 '2D 1H-1H NOESY' 4 $sample_4 . 19602 3 13 '2D 1H-1H TOCSY' 4 $sample_4 . 19602 3 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 ACE CH3 C 13 24.359 0.020 . 1 . . . B 0 ACE CH3 . 19602 3 2 . 1 1 1 1 ACE H1 H 1 2.03 0.003 . 2 . . . B 0 ACE H1 . 19602 3 3 . 1 1 1 1 ACE H2 H 1 2.03 0.003 . 2 . . . B 0 ACE H2 . 19602 3 4 . 1 1 1 1 ACE H3 H 1 2.03 0.003 . 2 . . . B 0 ACE H3 . 19602 3 5 . 1 1 2 2 ASP H H 1 8.414 0.005 . 1 . . . B 1 ASP H . 19602 3 6 . 1 1 2 2 ASP HA H 1 4.556 0.006 . 1 . . . B 1 ASP HA . 19602 3 7 . 1 1 2 2 ASP HB2 H 1 2.701 0.006 . 2 . . . B 1 ASP HB2 . 19602 3 8 . 1 1 2 2 ASP HB3 H 1 2.651 0.002 . 2 . . . B 1 ASP HB3 . 19602 3 9 . 1 1 2 2 ASP CA C 13 54.513 0.020 . 1 . . . B 1 ASP CA . 19602 3 10 . 1 1 2 2 ASP CB C 13 41.166 0.008 . 1 . . . B 1 ASP CB . 19602 3 11 . 1 1 2 2 ASP N N 15 126.92 0.008 . 1 . . . B 1 ASP N . 19602 3 12 . 1 1 3 3 ALA H H 1 8.537 0.007 . 1 . . . B 2 ALA H . 19602 3 13 . 1 1 3 3 ALA HA H 1 4.220 0.005 . 1 . . . B 2 ALA HA . 19602 3 14 . 1 1 3 3 ALA HB1 H 1 1.388 0.003 . 1 . . . B 2 ALA HB1 . 19602 3 15 . 1 1 3 3 ALA HB2 H 1 1.388 0.003 . 1 . . . B 2 ALA HB2 . 19602 3 16 . 1 1 3 3 ALA HB3 H 1 1.388 0.003 . 1 . . . B 2 ALA HB3 . 19602 3 17 . 1 1 3 3 ALA CA C 13 53.140 0.020 . 1 . . . B 2 ALA CA . 19602 3 18 . 1 1 3 3 ALA CB C 13 18.923 0.020 . 1 . . . B 2 ALA CB . 19602 3 19 . 1 1 3 3 ALA N N 15 123.84 0.020 . 1 . . . B 2 ALA N . 19602 3 20 . 1 1 4 4 GLU H H 1 8.393 0.009 . 1 . . . B 3 GLU H . 19602 3 21 . 1 1 4 4 GLU HA H 1 4.142 0.005 . 1 . . . B 3 GLU HA . 19602 3 22 . 1 1 4 4 GLU HB2 H 1 1.920 0.004 . 2 . . . B 3 GLU HB2 . 19602 3 23 . 1 1 4 4 GLU HB3 H 1 1.920 0.008 . 2 . . . B 3 GLU HB3 . 19602 3 24 . 1 1 4 4 GLU HG2 H 1 2.197 0.020 . 2 . . . B 3 GLU HG2 . 19602 3 25 . 1 1 4 4 GLU HG3 H 1 2.104 0.020 . 2 . . . B 3 GLU HG3 . 19602 3 26 . 1 1 4 4 GLU CA C 13 56.954 0.020 . 1 . . . B 3 GLU CA . 19602 3 27 . 1 1 4 4 GLU CB C 13 29.793 0.020 . 1 . . . B 3 GLU CB . 19602 3 28 . 1 1 4 4 GLU CG C 13 36.028 0.020 . 1 . . . B 3 GLU CG . 19602 3 29 . 1 1 4 4 GLU N N 15 119.47 0.020 . 1 . . . B 3 GLU N . 19602 3 30 . 1 1 5 5 PHE H H 1 8.208 0.005 . 1 . . . B 4 PHE H . 19602 3 31 . 1 1 5 5 PHE HA H 1 4.541 0.005 . 1 . . . B 4 PHE HA . 19602 3 32 . 1 1 5 5 PHE HB2 H 1 3.119 0.003 . 2 . . . B 4 PHE HB2 . 19602 3 33 . 1 1 5 5 PHE HB3 H 1 3.067 0.003 . 2 . . . B 4 PHE HB3 . 19602 3 34 . 1 1 5 5 PHE HD1 H 1 7.212 0.005 . 3 . . . B 4 PHE HD1 . 19602 3 35 . 1 1 5 5 PHE HD2 H 1 7.212 0.005 . 3 . . . B 4 PHE HD2 . 19602 3 36 . 1 1 5 5 PHE HE1 H 1 7.303 0.008 . 3 . . . B 4 PHE HE1 . 19602 3 37 . 1 1 5 5 PHE HE2 H 1 7.303 0.008 . 3 . . . B 4 PHE HE2 . 19602 3 38 . 1 1 5 5 PHE HZ H 1 7.255 0.004 . 1 . . . B 4 PHE HZ . 19602 3 39 . 1 1 5 5 PHE CA C 13 58.159 0.020 . 1 . . . B 4 PHE CA . 19602 3 40 . 1 1 5 5 PHE CB C 13 39.177 0.020 . 1 . . . B 4 PHE CB . 19602 3 41 . 1 1 5 5 PHE CD1 C 13 131.72 0.020 . 3 . . . B 4 PHE CD1 . 19602 3 42 . 1 1 5 5 PHE CD2 C 13 131.72 0.020 . 3 . . . B 4 PHE CD2 . 19602 3 43 . 1 1 5 5 PHE CE1 C 13 131.371 0.020 . 3 . . . B 4 PHE CE1 . 19602 3 44 . 1 1 5 5 PHE CE2 C 13 131.371 0.020 . 3 . . . B 4 PHE CE2 . 19602 3 45 . 1 1 5 5 PHE CZ C 13 129.798 0.020 . 1 . . . B 4 PHE CZ . 19602 3 46 . 1 1 5 5 PHE N N 15 121.12 0.020 . 1 . . . B 4 PHE N . 19602 3 47 . 1 1 6 6 ARG H H 1 8.201 0.003 . 1 . . . B 5 ARG H . 19602 3 48 . 1 1 6 6 ARG HA H 1 4.201 0.008 . 1 . . . B 5 ARG HA . 19602 3 49 . 1 1 6 6 ARG HB2 H 1 1.793 0.009 . 2 . . . B 5 ARG HB2 . 19602 3 50 . 1 1 6 6 ARG HB3 H 1 1.701 0.009 . 2 . . . B 5 ARG HB3 . 19602 3 51 . 1 1 6 6 ARG HG2 H 1 1.577 0.009 . 2 . . . B 5 ARG HG2 . 19602 3 52 . 1 1 6 6 ARG HG3 H 1 1.515 0.009 . 2 . . . B 5 ARG HG3 . 19602 3 53 . 1 1 6 6 ARG HD2 H 1 3.138 0.006 . 2 . . . B 5 ARG HD2 . 19602 3 54 . 1 1 6 6 ARG HD3 H 1 3.138 0.006 . 2 . . . B 5 ARG HD3 . 19602 3 55 . 1 1 6 6 ARG HE H 1 7.293 0.006 . 1 . . . B 5 ARG HE . 19602 3 56 . 1 1 6 6 ARG CA C 13 56.36 0.011 . 1 . . . B 5 ARG CA . 19602 3 57 . 1 1 6 6 ARG CB C 13 30.663 0.011 . 1 . . . B 5 ARG CB . 19602 3 58 . 1 1 6 6 ARG CG C 13 27.321 0.011 . 1 . . . B 5 ARG CG . 19602 3 59 . 1 1 6 6 ARG CD C 13 43.104 0.011 . 1 . . . B 5 ARG CD . 19602 3 60 . 1 1 6 6 ARG N N 15 123.11 0.011 . 1 . . . B 5 ARG N . 19602 3 61 . 1 1 7 7 ARG H H 1 8.39 0.005 . 1 . . . B 6 ARG H . 19602 3 62 . 1 1 7 7 ARG HA H 1 4.226 0.007 . 1 . . . B 6 ARG HA . 19602 3 63 . 1 1 7 7 ARG HB2 H 1 1.852 0.004 . 2 . . . B 6 ARG HB2 . 19602 3 64 . 1 1 7 7 ARG HB3 H 1 1.782 0.004 . 2 . . . B 6 ARG HB3 . 19602 3 65 . 1 1 7 7 ARG HG2 H 1 1.647 0.006 . 2 . . . B 6 ARG HG2 . 19602 3 66 . 1 1 7 7 ARG HG3 H 1 1.577 0.006 . 2 . . . B 6 ARG HG3 . 19602 3 67 . 1 1 7 7 ARG HD2 H 1 3.146 0.006 . 2 . . . B 6 ARG HD2 . 19602 3 68 . 1 1 7 7 ARG HD3 H 1 3.146 0.006 . 2 . . . B 6 ARG HD3 . 19602 3 69 . 1 1 7 7 ARG HE H 1 7.290 0.006 . 1 . . . B 6 ARG HE . 19602 3 70 . 1 1 7 7 ARG CA C 13 56.112 0.011 . 1 . . . B 6 ARG CA . 19602 3 71 . 1 1 7 7 ARG CB C 13 30.546 0.011 . 1 . . . B 6 ARG CB . 19602 3 72 . 1 1 7 7 ARG CG C 13 27.132 0.011 . 1 . . . B 6 ARG CG . 19602 3 73 . 1 1 7 7 ARG CD C 13 43.14 0.011 . 1 . . . B 6 ARG CD . 19602 3 74 . 1 1 7 7 ARG N N 15 122.67 0.011 . 1 . . . B 6 ARG N . 19602 3 75 . 1 1 8 8 ASP H H 1 8.494 0.004 . 1 . . . B 7 ASP H . 19602 3 76 . 1 1 8 8 ASP HA H 1 4.649 0.006 . 1 . . . B 7 ASP HA . 19602 3 77 . 1 1 8 8 ASP HB2 H 1 2.760 0.004 . 2 . . . B 7 ASP HB2 . 19602 3 78 . 1 1 8 8 ASP HB3 H 1 2.701 0.004 . 2 . . . B 7 ASP HB3 . 19602 3 79 . 1 1 8 8 ASP CA C 13 54.146 0.020 . 1 . . . B 7 ASP CA . 19602 3 80 . 1 1 8 8 ASP N N 15 121.31 0.020 . 1 . . . B 7 ASP N . 19602 3 81 . 1 1 9 9 SER H H 1 8.454 0.015 . 1 . . . B 8 SER H . 19602 3 82 . 1 1 9 9 SER HA H 1 4.354 0.006 . 1 . . . B 8 SER HA . 19602 3 83 . 1 1 9 9 SER HB2 H 1 3.908 0.005 . 2 . . . B 8 SER HB2 . 19602 3 84 . 1 1 9 9 SER HB3 H 1 3.841 0.005 . 2 . . . B 8 SER HB3 . 19602 3 85 . 1 1 9 9 SER CA C 13 58.856 0.020 . 1 . . . B 8 SER CA . 19602 3 86 . 1 1 9 9 SER CB C 13 63.447 0.008 . 1 . . . B 8 SER CB . 19602 3 87 . 1 1 9 9 SER N N 15 116.90 0.008 . 1 . . . B 8 SER N . 19602 3 88 . 1 1 10 10 GLY H H 1 8.570 0.004 . 1 . . . B 9 GLY H . 19602 3 89 . 1 1 10 10 GLY HA2 H 1 4.010 0.006 . 2 . . . B 9 GLY HA2 . 19602 3 90 . 1 1 10 10 GLY HA3 H 1 4.010 0.004 . 2 . . . B 9 GLY HA3 . 19602 3 91 . 1 1 10 10 GLY CA C 13 44.92 0.020 . 1 . . . B 9 GLY CA . 19602 3 92 . 1 1 10 10 GLY N N 15 110.80 0.020 . 1 . . . B 9 GLY N . 19602 3 93 . 1 1 11 11 TYR H H 1 8.184 0.003 . 1 . . . B 10 TYR H . 19602 3 94 . 1 1 11 11 TYR HA H 1 4.754 0.010 . 1 . . . B 10 TYR HA . 19602 3 95 . 1 1 11 11 TYR HB2 H 1 2.794 0.006 . 2 . . . B 10 TYR HB2 . 19602 3 96 . 1 1 11 11 TYR HB3 H 1 2.794 0.005 . 2 . . . B 10 TYR HB3 . 19602 3 97 . 1 1 11 11 TYR HD1 H 1 6.982 0.004 . 3 . . . B 10 TYR HD1 . 19602 3 98 . 1 1 11 11 TYR HD2 H 1 6.982 0.004 . 3 . . . B 10 TYR HD2 . 19602 3 99 . 1 1 11 11 TYR HE1 H 1 6.764 0.007 . 3 . . . B 10 TYR HE1 . 19602 3 100 . 1 1 11 11 TYR HE2 H 1 6.764 0.007 . 3 . . . B 10 TYR HE2 . 19602 3 101 . 1 1 11 11 TYR CA C 13 57.040 0.020 . 1 . . . B 10 TYR CA . 19602 3 102 . 1 1 11 11 TYR CB C 13 38.966 0.016 . 1 . . . B 10 TYR CB . 19602 3 103 . 1 1 11 11 TYR CD1 C 13 132.694 0.020 . 3 . . . B 10 TYR CD1 . 19602 3 104 . 1 1 11 11 TYR CD2 C 13 132.694 0.020 . 3 . . . B 10 TYR CD2 . 19602 3 105 . 1 1 11 11 TYR CE1 C 13 118.05 0.020 . 3 . . . B 10 TYR CE1 . 19602 3 106 . 1 1 11 11 TYR CE2 C 13 118.05 0.020 . 3 . . . B 10 TYR CE2 . 19602 3 107 . 1 1 11 11 TYR N N 15 120.23 0.020 . 1 . . . B 10 TYR N . 19602 3 108 . 1 1 12 12 GLU H H 1 8.229 0.001 . 1 . . . B 11 GLU H . 19602 3 109 . 1 1 12 12 GLU HA H 1 3.994 0.010 . 1 . . . B 11 GLU HA . 19602 3 110 . 1 1 12 12 GLU HB2 H 1 1.917 0.004 . 2 . . . B 11 GLU HB2 . 19602 3 111 . 1 1 12 12 GLU HB3 H 1 1.882 0.004 . 2 . . . B 11 GLU HB3 . 19602 3 112 . 1 1 12 12 GLU HG2 H 1 2.204 0.004 . 2 . . . B 11 GLU HG2 . 19602 3 113 . 1 1 12 12 GLU HG3 H 1 2.204 0.004 . 2 . . . B 11 GLU HG3 . 19602 3 114 . 1 1 12 12 GLU CA C 13 56.372 0.020 . 1 . . . B 11 GLU CA . 19602 3 115 . 1 1 12 12 GLU CB C 13 29.920 0.020 . 1 . . . B 11 GLU CB . 19602 3 116 . 1 1 12 12 GLU CG C 13 35.78 0.020 . 1 . . . B 11 GLU CG . 19602 3 117 . 1 1 13 13 VAL H H 1 7.781 0.016 . 1 . . . B 12 VAL H . 19602 3 118 . 1 1 13 13 VAL HA H 1 4.614 0.005 . 1 . . . B 12 VAL HA . 19602 3 119 . 1 1 13 13 VAL HB H 1 2.192 0.002 . 1 . . . B 12 VAL HB . 19602 3 120 . 1 1 13 13 VAL HG11 H 1 0.232 0.002 . 2 . . . B 12 VAL HG11 . 19602 3 121 . 1 1 13 13 VAL HG12 H 1 0.232 0.002 . 2 . . . B 12 VAL HG12 . 19602 3 122 . 1 1 13 13 VAL HG13 H 1 0.232 0.002 . 2 . . . B 12 VAL HG13 . 19602 3 123 . 1 1 13 13 VAL HG21 H 1 0.873 0.003 . 2 . . . B 12 VAL HG21 . 19602 3 124 . 1 1 13 13 VAL HG22 H 1 0.873 0.003 . 2 . . . B 12 VAL HG22 . 19602 3 125 . 1 1 13 13 VAL HG23 H 1 0.873 0.003 . 2 . . . B 12 VAL HG23 . 19602 3 126 . 1 1 13 13 VAL CA C 13 60.901 0.020 . 1 . . . B 12 VAL CA . 19602 3 127 . 1 1 13 13 VAL CB C 13 30.679 0.020 . 1 . . . B 12 VAL CB . 19602 3 128 . 1 1 13 13 VAL CG1 C 13 20.63 0.020 . 2 . . . B 12 VAL CG1 . 19602 3 129 . 1 1 14 14 HIS H H 1 8.410 0.008 . 1 . . . B 13 HIS H . 19602 3 130 . 1 1 14 14 HIS HA H 1 4.611 0.008 . 1 . . . B 13 HIS HA . 19602 3 131 . 1 1 14 14 HIS HB2 H 1 3.125 0.002 . 2 . . . B 13 HIS HB2 . 19602 3 132 . 1 1 14 14 HIS HB3 H 1 3.125 0.002 . 2 . . . B 13 HIS HB3 . 19602 3 133 . 1 1 14 14 HIS HD2 H 1 6.983 0.007 . 1 . . . B 13 HIS HD2 . 19602 3 134 . 1 1 14 14 HIS HE1 H 1 7.940 0.005 . 1 . . . B 13 HIS HE1 . 19602 3 135 . 1 1 14 14 HIS CA C 13 57.04 0.020 . 1 . . . B 13 HIS CA . 19602 3 136 . 1 1 14 14 HIS CB C 13 30.249 0.020 . 1 . . . B 13 HIS CB . 19602 3 137 . 1 1 15 15 HIS H H 1 9.535 0.005 . 1 . . . B 14 HIS H . 19602 3 138 . 1 1 15 15 HIS HA H 1 4.611 0.009 . 1 . . . B 14 HIS HA . 19602 3 139 . 1 1 15 15 HIS HB2 H 1 3.032 0.004 . 2 . . . B 14 HIS HB2 . 19602 3 140 . 1 1 15 15 HIS HB3 H 1 3.032 0.006 . 2 . . . B 14 HIS HB3 . 19602 3 141 . 1 1 15 15 HIS HD2 H 1 6.969 0.005 . 1 . . . B 14 HIS HD2 . 19602 3 142 . 1 1 15 15 HIS HE1 H 1 7.890 0.005 . 1 . . . B 14 HIS HE1 . 19602 3 143 . 1 1 15 15 HIS CA C 13 55.962 0.020 . 1 . . . B 14 HIS CA . 19602 3 144 . 1 1 15 15 HIS CB C 13 30.736 0.020 . 1 . . . B 14 HIS CB . 19602 3 145 . 1 1 16 16 GLN H H 1 8.794 0.007 . 1 . . . B 15 GLN H . 19602 3 146 . 1 1 16 16 GLN HA H 1 4.363 0.004 . 1 . . . B 15 GLN HA . 19602 3 147 . 1 1 16 16 GLN HB2 H 1 2.119 0.004 . 2 . . . B 15 GLN HB2 . 19602 3 148 . 1 1 16 16 GLN HB3 H 1 1.990 0.004 . 2 . . . B 15 GLN HB3 . 19602 3 149 . 1 1 16 16 GLN HG2 H 1 2.266 0.007 . 2 . . . B 15 GLN HG2 . 19602 3 150 . 1 1 16 16 GLN HG3 H 1 2.200 0.007 . 2 . . . B 15 GLN HG3 . 19602 3 151 . 1 1 16 16 GLN HE21 H 1 7.694 0.004 . 2 . . . B 15 GLN HE21 . 19602 3 152 . 1 1 16 16 GLN HE22 H 1 7.013 0.004 . 2 . . . B 15 GLN HE22 . 19602 3 153 . 1 1 16 16 GLN CA C 13 55.690 0.020 . 1 . . . B 15 GLN CA . 19602 3 154 . 1 1 16 16 GLN CB C 13 29.436 0.020 . 1 . . . B 15 GLN CB . 19602 3 155 . 1 1 16 16 GLN CG C 13 33.350 0.020 . 1 . . . B 15 GLN CG . 19602 3 156 . 1 1 17 17 LYS H H 1 8.742 0.006 . 1 . . . B 16 LYS H . 19602 3 157 . 1 1 17 17 LYS HA H 1 4.252 0.004 . 1 . . . B 16 LYS HA . 19602 3 158 . 1 1 17 17 LYS HB2 H 1 1.839 0.009 . 2 . . . B 16 LYS HB2 . 19602 3 159 . 1 1 17 17 LYS HB3 H 1 1.792 0.010 . 2 . . . B 16 LYS HB3 . 19602 3 160 . 1 1 17 17 LYS HG2 H 1 1.492 0.004 . 2 . . . B 16 LYS HG2 . 19602 3 161 . 1 1 17 17 LYS HG3 H 1 1.443 0.005 . 2 . . . B 16 LYS HG3 . 19602 3 162 . 1 1 17 17 LYS HD2 H 1 1.692 0.006 . 2 . . . B 16 LYS HD2 . 19602 3 163 . 1 1 17 17 LYS HD3 H 1 1.692 0.006 . 2 . . . B 16 LYS HD3 . 19602 3 164 . 1 1 17 17 LYS HE2 H 1 2.999 0.004 . 2 . . . B 16 LYS HE2 . 19602 3 165 . 1 1 17 17 LYS HE3 H 1 2.999 0.004 . 2 . . . B 16 LYS HE3 . 19602 3 166 . 1 1 17 17 LYS CA C 13 56.293 0.024 . 1 . . . B 16 LYS CA . 19602 3 167 . 1 1 17 17 LYS CB C 13 32.944 0.024 . 1 . . . B 16 LYS CB . 19602 3 168 . 1 1 17 17 LYS CG C 13 24.848 0.020 . 1 . . . B 16 LYS CG . 19602 3 169 . 1 1 17 17 LYS CD C 13 28.891 0.020 . 1 . . . B 16 LYS CD . 19602 3 170 . 1 1 17 17 LYS CE C 13 41.734 0.020 . 1 . . . B 16 LYS CE . 19602 3 171 . 1 1 17 17 LYS N N 15 123.83 0.020 . 1 . . . B 16 LYS N . 19602 3 172 . 1 1 18 18 NH2 HN1 H 1 7.833 0.002 . 2 . . . B 17 NH2 HN1 . 19602 3 173 . 1 1 18 18 NH2 HN2 H 1 7.288 0.004 . 2 . . . B 17 NH2 HN2 . 19602 3 stop_ save_