data_17884 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17884 _Entry.Title ; METAL BINDING DOMAIN OF RAT BETA-AMYLOID ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-08-25 _Entry.Accession_date 2011-08-25 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'NMR solution structure of the dimer of rat beta-Amyloid metal binding domain complexed with zinc ion' _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 . . . 17884 2 Andrey Istrate . . . 17884 3 Sergey Kozin . . . 17884 4 Alexander Makarov . . . 17884 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' . 17884 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Alzheimer s disease' . 17884 'Dimer formation' . 17884 'Isothermal titration calorimetry' . 17884 'NMR solution structure' . 17884 'Rat amyloid beta-peptide' . 17884 'Zinc binding' . 17884 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17884 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 35 17884 '1H chemical shifts' 107 17884 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2012-04-04 2011-08-25 update BMRB 'update entry citation' 17884 1 . . 2011-10-24 2011-08-25 original author 'original release' 17884 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1ZE7 . 17884 PDB 2LI9 'BMRB Entry Tracking System' 17884 stop_ save_ ############### # Citations # ############### save_entry_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode entry_citation_1 _Citation.Entry_ID 17884 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22225807 _Citation.Full_citation . _Citation.Title "NMR solution structure of rat a(1-16): toward understanding the mechanism of rats' resistance to Alzheimer's disease." _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biophys. J.' _Citation.Journal_name_full 'Biophysical journal' _Citation.Journal_volume 102 _Citation.Journal_issue 1 _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 136 _Citation.Page_last 143 _Citation.Year 2012 _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. . 17884 1 2 Philipp Tsvetkov . O. . 17884 1 3 Alexey Mantsyzov . B. . 17884 1 4 Alexandra Kulikova . A. . 17884 1 5 Sergey Kozin . A. . 17884 1 6 Alexander Makarov . A. . 17884 1 7 Vladimir Polshakov . I. . 17884 1 stop_ save_ save_entry_citation_2 _Citation.Sf_category citations _Citation.Sf_framecode entry_citation_2 _Citation.Entry_ID 17884 _Citation.ID 2 _Citation.Class 'reference 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. . 17884 2 2 Alexey Mantsyzov . B. . 17884 2 3 Sergey Kozin . A. . 17884 2 4 Vladimir Polshakov . I. . 17884 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17884 _Assembly.ID 1 _Assembly.Name 'RAT BETA-AMYLOID' _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 rat_beta_amyloid_1 1 $rat_beta_amyloid A . yes native no no . . . 17884 1 2 rat_beta_amyloid_2 1 $rat_beta_amyloid B . yes native no no . . . 17884 1 3 'ZINC ION' 2 $ZN E . no native no no . . . 17884 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_rat_beta_amyloid _Entity.Sf_category entity _Entity.Sf_framecode rat_beta_amyloid _Entity.Entry_ID 17884 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name rat_beta_amyloid _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 XDAEFGHDSGFEVRHQKX _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 1860.979 _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 1NMJ . "The Solution Structure Of Rat Ab-(1-28) And Its Interaction With Zinc: Insights Into The Scarity Of Amyloid Deposition In Aged " . . . . . 83.33 28 100.00 100.00 8.90e-01 . . . . 17884 1 2 no PDB 2LI9 . "Metal Binding Domain Of Rat Beta-Amyloid" . . . . . 88.89 18 100.00 100.00 2.16e-01 . . . . 17884 1 3 no DBJ BAC34997 . "unnamed protein product [Mus musculus]" . . . . . 88.89 218 100.00 100.00 1.83e-01 . . . . 17884 1 4 no DBJ BAC36369 . "unnamed protein product [Mus musculus]" . . . . . 88.89 384 100.00 100.00 2.37e-01 . . . . 17884 1 5 no DBJ BAE27986 . "unnamed protein product [Mus musculus]" . . . . . 88.89 695 100.00 100.00 4.49e-01 . . . . 17884 1 6 no DBJ BAE34927 . "unnamed protein product [Mus musculus]" . . . . . 88.89 752 100.00 100.00 3.19e-01 . . . . 17884 1 7 no DBJ BAE35313 . "unnamed protein product [Mus musculus]" . . . . . 88.89 752 100.00 100.00 3.78e-01 . . . . 17884 1 8 no EMBL CAA30488 . "unnamed protein product [Rattus rattus]" . . . . . 88.89 695 100.00 100.00 4.75e-01 . . . . 17884 1 9 no GB AAA37139 . "beta-amyloid protein [Mus musculus]" . . . . . 88.89 695 100.00 100.00 4.24e-01 . . . . 17884 1 10 no GB AAB40919 . "amyloid precursor protein [Mus musculus]" . . . . . 88.89 82 100.00 100.00 3.62e-02 . . . . 17884 1 11 no GB AAB41502 . "hippocampal amyloid precursor protein [Mus musculus]" . . . . . 88.89 695 100.00 100.00 4.66e-01 . . . . 17884 1 12 no GB AAB86608 . "Alzheimer's amyloid beta protein precursor [Cricetulus griseus]" . . . . . 88.89 79 100.00 100.00 1.76e-02 . . . . 17884 1 13 no GB AAH05490 . "App protein, partial [Mus musculus]" . . . . . 88.89 607 100.00 100.00 3.98e-01 . . . . 17884 1 14 no REF NP_001185752 . "amyloid beta A4 protein isoform 1 precursor [Mus musculus]" . . . . . 88.89 770 100.00 100.00 3.46e-01 . . . . 17884 1 15 no REF NP_001185753 . "amyloid beta A4 protein isoform 3 precursor [Mus musculus]" . . . . . 88.89 751 100.00 100.00 4.12e-01 . . . . 17884 1 16 no REF NP_001185754 . "amyloid beta A4 protein isoform 5 precursor [Mus musculus]" . . . . . 88.89 733 100.00 100.00 4.54e-01 . . . . 17884 1 17 no REF NP_001185755 . "amyloid beta A4 protein isoform 6 precursor [Mus musculus]" . . . . . 88.89 752 100.00 100.00 3.78e-01 . . . . 17884 1 18 no REF NP_031497 . "amyloid beta A4 protein isoform 2 precursor [Mus musculus]" . . . . . 88.89 695 100.00 100.00 4.49e-01 . . . . 17884 1 19 no SP P08592 . "RecName: Full=Amyloid beta A4 protein; AltName: Full=ABPP; Short=APP; AltName: Full=Alzheimer disease amyloid A4 protein homolo" . . . . . 88.89 770 100.00 100.00 3.33e-01 . . . . 17884 1 20 no SP P12023 . "RecName: Full=Amyloid beta A4 protein; AltName: Full=ABPP; Short=APP; AltName: Full=Alzheimer disease amyloid A4 protein homolo" . . . . . 88.89 770 100.00 100.00 3.46e-01 . . . . 17884 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 . 17884 1 2 1 ASP . 17884 1 3 2 ALA . 17884 1 4 3 GLU . 17884 1 5 4 PHE . 17884 1 6 5 GLY . 17884 1 7 6 HIS . 17884 1 8 7 ASP . 17884 1 9 8 SER . 17884 1 10 9 GLY . 17884 1 11 10 PHE . 17884 1 12 11 GLU . 17884 1 13 12 VAL . 17884 1 14 13 ARG . 17884 1 15 14 HIS . 17884 1 16 15 GLN . 17884 1 17 16 LYS . 17884 1 18 17 NH2 . 17884 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 17884 1 . ASP 2 2 17884 1 . ALA 3 3 17884 1 . GLU 4 4 17884 1 . PHE 5 5 17884 1 . GLY 6 6 17884 1 . HIS 7 7 17884 1 . ASP 8 8 17884 1 . SER 9 9 17884 1 . GLY 10 10 17884 1 . PHE 11 11 17884 1 . GLU 12 12 17884 1 . VAL 13 13 17884 1 . ARG 14 14 17884 1 . HIS 15 15 17884 1 . GLN 16 16 17884 1 . LYS 17 17 17884 1 . NH2 18 18 17884 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 17884 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ZN . 17884 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 17884 _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 $rat_beta_amyloid . 10116 organism . 'Rattus norvegicus' Rat . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . . . . . . . . . . . 17884 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 17884 _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 $rat_beta_amyloid . 'obtained from a vendor' . . . . . . . . . . . . . . . . . . . . . . . . . . 'Vendor: Biopeptide Co., LLC (San Diego, CA, USA)' . . 17884 1 2 2 $ZN . 'obtained from a vendor' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17884 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 17884 _Chem_comp.ID NH2 _Chem_comp.Provenance . _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-10-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 . _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 ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Sep 8 11:39:54 2011 ; _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 17884 NH2 N SMILES ACDLabs 10.04 17884 NH2 [NH2] SMILES CACTVS 3.341 17884 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 17884 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 17884 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17884 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 17884 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 17884 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17884 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 0 . . . . no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 17884 NH2 HN1 . HN1 . . H . . N 0 . . . . no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 17884 NH2 HN2 . HN2 . . H . . N 0 . . . . no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 17884 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 . 17884 NH2 2 . SING N HN2 no N 2 . 17884 NH2 stop_ save_ save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID 17884 _Chem_comp.ID ACE _Chem_comp.Provenance . _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ACE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _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 . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Sep 8 11:35:08 2011 ; _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 17884 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 17884 ACE CC=O SMILES_CANONICAL CACTVS 3.341 17884 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17884 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 17884 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 17884 ACE O=CC SMILES ACDLabs 10.04 17884 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 17884 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17884 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 . . N 0 . . . . no no . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 17884 ACE O . O . . O . . N 0 . . . . no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 17884 ACE CH3 . CH3 . . C . . N 0 . . . . no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 17884 ACE H . H . . H . . N 0 . . . . no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 17884 ACE H1 . H1 . . H . . N 0 . . . . no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 17884 ACE H2 . H2 . . H . . N 0 . . . . no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 17884 ACE H3 . H3 . . H . . N 0 . . . . no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 17884 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 . 17884 ACE 2 . SING C CH3 no N 2 . 17884 ACE 3 . SING C H no N 3 . 17884 ACE 4 . SING CH3 H1 no N 4 . 17884 ACE 5 . SING CH3 H2 no N 5 . 17884 ACE 6 . SING CH3 H3 no N 6 . 17884 ACE stop_ save_ save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 17884 _Chem_comp.ID ZN _Chem_comp.Provenance . _Chem_comp.Name 'ZINC ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _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 . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Sep 8 11:35:45 2011 ; _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 17884 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 17884 ZN [Zn++] SMILES CACTVS 3.341 17884 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 17884 ZN [Zn+2] SMILES ACDLabs 10.04 17884 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 17884 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17884 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 17884 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17884 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 . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 17884 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17884 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 rat_beta_amyloid 'natural abundance' . . 1 $rat_beta_amyloid . . 5 . . mM . . . . 17884 1 2 'Zinc cloride' 'natural abundance' . . . . . . 8 . . mM . . . . 17884 1 3 TRIS '[U-100% 2H]' . . . . . . 20 . . mM . . . . 17884 1 4 'sodium azide' 'natural abundance' . . . . . . 0.1 . . % . . . . 17884 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17884 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17884 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17884 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 rat_beta_amyloid 'natural abundance' . . 1 $rat_beta_amyloid . . 5 . . mM . . . . 17884 2 2 'Zinc cloride' 'natural abundance' . . . . . . 8 . . mM . . . . 17884 2 3 TRIS '[U-100% 2H]' . . . . . . 20 . . mM . . . . 17884 2 4 'sodium azide' 'natural abundance' . . . . . . 0.1 . . % . . . . 17884 2 5 D2O 'natural abundance' . . . . . . 100 . . % . . . . 17884 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 17884 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 10 . mM 17884 1 pH 7.1 . pH 17884 1 pressure 1 . atm 17884 1 temperature 278 . K 17884 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17884 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17884 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17884 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17884 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 17884 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17884 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 17884 _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 . . 17884 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17884 3 stop_ save_ save_AngleSearch _Software.Sf_category software _Software.Sf_framecode AngleSearch _Software.Entry_ID 17884 _Software.ID 4 _Software.Name AngleSearch _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'V. Polshakov' . . 17884 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17884 4 stop_ save_ save_GROMACS _Software.Sf_category software _Software.Sf_framecode GROMACS _Software.Entry_ID 17884 _Software.ID 5 _Software.Name GROMACS _Software.Version 3.3.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Van Der Spoel et al.' . . 17884 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17884 5 stop_ save_ save_GROMACS_CPMD _Software.Sf_category software _Software.Sf_framecode GROMACS_CPMD _Software.Entry_ID 17884 _Software.ID 6 _Software.Name GROMACS_CPMD _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Biswas & Gogonea' . . 17884 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 17884 6 stop_ save_ save_ProcheckNMR _Software.Sf_category software _Software.Sf_framecode ProcheckNMR _Software.Entry_ID 17884 _Software.ID 7 _Software.Name ProcheckNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski and MacArthur' . . 17884 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17884 7 stop_ save_ save_InsightII _Software.Sf_category software _Software.Sf_framecode InsightII _Software.Entry_ID 17884 _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.' . . 17884 8 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17884 8 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 17884 _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 17884 _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 . . . 17884 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 17884 _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-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17884 1 2 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17884 1 3 '2D DQF-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17884 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17884 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17884 1 6 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17884 1 7 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17884 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 17884 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 n/a indirect 0.251449530 . . . . . . . . . 17884 1 H 1 water protons . . . . ppm 4.95 internal direct 1.0000000 . . . . . . . . . 17884 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 17884 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-13C HSQC' . . . 17884 1 2 '2D DQF-COSY' . . . 17884 1 3 '2D DQF-COSY' . . . 17884 1 4 '2D 1H-1H NOESY' . . . 17884 1 5 '2D 1H-1H NOESY' . . . 17884 1 6 '2D 1H-1H TOCSY' . . . 17884 1 7 '2D 1H-1H TOCSY' . . . 17884 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 22.669 0.020 . 1 . . . B 0 ACE CH3 . 17884 1 2 . 1 1 1 1 ACE H1 H 1 1.867 0.003 . 2 . . . B 0 ACE H1 . 17884 1 3 . 1 1 1 1 ACE H2 H 1 1.867 0.003 . 2 . . . B 0 ACE H2 . 17884 1 4 . 1 1 1 1 ACE H3 H 1 1.867 0.003 . 2 . . . B 0 ACE H3 . 17884 1 5 . 1 1 2 2 ASP H H 1 8.230 0.005 . 1 . . . B 1 ASP H . 17884 1 6 . 1 1 2 2 ASP HA H 1 4.388 0.006 . 1 . . . B 1 ASP HA . 17884 1 7 . 1 1 2 2 ASP HB2 H 1 2.453 0.002 . 2 . . . B 1 ASP HB2 . 17884 1 8 . 1 1 2 2 ASP HB3 H 1 2.547 0.006 . 2 . . . B 1 ASP HB3 . 17884 1 9 . 1 1 2 2 ASP CA C 13 52.602 0.020 . 1 . . . B 1 ASP CA . 17884 1 10 . 1 1 2 2 ASP CB C 13 39.425 0.008 . 1 . . . B 1 ASP CB . 17884 1 11 . 1 1 3 3 ALA H H 1 8.360 0.007 . 1 . . . B 2 ALA H . 17884 1 12 . 1 1 3 3 ALA HA H 1 4.097 0.005 . 1 . . . B 2 ALA HA . 17884 1 13 . 1 1 3 3 ALA HB1 H 1 1.187 0.003 . 1 . . . B 2 ALA HB1 . 17884 1 14 . 1 1 3 3 ALA HB2 H 1 1.187 0.003 . 1 . . . B 2 ALA HB2 . 17884 1 15 . 1 1 3 3 ALA HB3 H 1 1.187 0.003 . 1 . . . B 2 ALA HB3 . 17884 1 16 . 1 1 3 3 ALA CA C 13 50.938 0.020 . 1 . . . B 2 ALA CA . 17884 1 17 . 1 1 3 3 ALA CB C 13 17.269 0.020 . 1 . . . B 2 ALA CB . 17884 1 18 . 1 1 4 4 GLU H H 1 8.289 0.009 . 1 . . . B 3 GLU H . 17884 1 19 . 1 1 4 4 GLU HA H 1 4.040 0.005 . 1 . . . B 3 GLU HA . 17884 1 20 . 1 1 4 4 GLU HB2 H 1 1.853 0.008 . 2 . . . B 3 GLU HB2 . 17884 1 21 . 1 1 4 4 GLU HB3 H 1 1.965 0.004 . 2 . . . B 3 GLU HB3 . 17884 1 22 . 1 1 4 4 GLU HG3 H 1 1.733 0.020 . 2 . . . B 3 GLU HG3 . 17884 1 23 . 1 1 5 5 PHE H H 1 8.238 0.005 . 1 . . . B 4 PHE H . 17884 1 24 . 1 1 5 5 PHE HA H 1 4.365 0.005 . 1 . . . B 4 PHE HA . 17884 1 25 . 1 1 5 5 PHE HB2 H 1 2.941 0.003 . 2 . . . B 4 PHE HB2 . 17884 1 26 . 1 1 5 5 PHE HB3 H 1 2.941 0.003 . 2 . . . B 4 PHE HB3 . 17884 1 27 . 1 1 5 5 PHE HD1 H 1 7.106 0.005 . 3 . . . B 4 PHE HD1 . 17884 1 28 . 1 1 5 5 PHE HD2 H 1 7.106 0.005 . 3 . . . B 4 PHE HD2 . 17884 1 29 . 1 1 5 5 PHE HE1 H 1 7.198 0.008 . 3 . . . B 4 PHE HE1 . 17884 1 30 . 1 1 5 5 PHE HE2 H 1 7.198 0.008 . 3 . . . B 4 PHE HE2 . 17884 1 31 . 1 1 5 5 PHE HZ H 1 7.149 0.004 . 1 . . . B 4 PHE HZ . 17884 1 32 . 1 1 5 5 PHE CB C 13 37.497 0.020 . 1 . . . B 4 PHE CB . 17884 1 33 . 1 1 5 5 PHE CD1 C 13 130.068 0.020 . 3 . . . B 4 PHE CD1 . 17884 1 34 . 1 1 5 5 PHE CD2 C 13 130.068 0.020 . 3 . . . B 4 PHE CD2 . 17884 1 35 . 1 1 5 5 PHE CE1 C 13 129.740 0.020 . 3 . . . B 4 PHE CE1 . 17884 1 36 . 1 1 5 5 PHE CE2 C 13 129.740 0.020 . 3 . . . B 4 PHE CE2 . 17884 1 37 . 1 1 5 5 PHE CZ C 13 128.226 0.020 . 1 . . . B 4 PHE CZ . 17884 1 38 . 1 1 6 6 GLY H H 1 8.353 0.003 . 1 . . . B 5 GLY H . 17884 1 39 . 1 1 6 6 GLY HA2 H 1 3.561 0.008 . 2 . . . B 5 GLY HA2 . 17884 1 40 . 1 1 6 6 GLY HA3 H 1 3.726 0.009 . 2 . . . B 5 GLY HA3 . 17884 1 41 . 1 1 6 6 GLY CA C 13 43.344 0.011 . 1 . . . B 5 GLY CA . 17884 1 42 . 1 1 7 7 HIS H H 1 8.090 0.005 . 1 . . . B 6 HIS H . 17884 1 43 . 1 1 7 7 HIS HA H 1 4.430 0.007 . 1 . . . B 6 HIS HA . 17884 1 44 . 1 1 7 7 HIS HB2 H 1 3.029 0.004 . 2 . . . B 6 HIS HB2 . 17884 1 45 . 1 1 7 7 HIS HB3 H 1 3.029 0.004 . 2 . . . B 6 HIS HB3 . 17884 1 46 . 1 1 7 7 HIS HD2 H 1 6.942 0.006 . 1 . . . B 6 HIS HD2 . 17884 1 47 . 1 1 8 8 ASP H H 1 8.425 0.004 . 1 . . . B 7 ASP H . 17884 1 48 . 1 1 8 8 ASP HA H 1 4.484 0.006 . 1 . . . B 7 ASP HA . 17884 1 49 . 1 1 8 8 ASP HB2 H 1 2.507 0.004 . 2 . . . B 7 ASP HB2 . 17884 1 50 . 1 1 8 8 ASP HB3 H 1 2.638 0.004 . 2 . . . B 7 ASP HB3 . 17884 1 51 . 1 1 8 8 ASP CA C 13 52.317 0.020 . 1 . . . B 7 ASP CA . 17884 1 52 . 1 1 9 9 SER H H 1 8.353 0.015 . 1 . . . B 8 SER H . 17884 1 53 . 1 1 9 9 SER HA H 1 4.188 0.006 . 1 . . . B 8 SER HA . 17884 1 54 . 1 1 9 9 SER HB2 H 1 3.729 0.005 . 2 . . . B 8 SER HB2 . 17884 1 55 . 1 1 9 9 SER HB3 H 1 3.777 0.005 . 2 . . . B 8 SER HB3 . 17884 1 56 . 1 1 9 9 SER CA C 13 57.528 0.020 . 1 . . . B 8 SER CA . 17884 1 57 . 1 1 9 9 SER CB C 13 61.930 0.008 . 1 . . . B 8 SER CB . 17884 1 58 . 1 1 10 10 GLY H H 1 8.420 0.004 . 1 . . . B 9 GLY H . 17884 1 59 . 1 1 10 10 GLY HA2 H 1 3.674 0.004 . 2 . . . B 9 GLY HA2 . 17884 1 60 . 1 1 10 10 GLY HA3 H 1 3.748 0.006 . 2 . . . B 9 GLY HA3 . 17884 1 61 . 1 1 10 10 GLY CA C 13 43.517 0.020 . 1 . . . B 9 GLY CA . 17884 1 62 . 1 1 11 11 PHE H H 1 7.964 0.003 . 1 . . . B 10 PHE H . 17884 1 63 . 1 1 11 11 PHE HA H 1 4.390 0.010 . 1 . . . B 10 PHE HA . 17884 1 64 . 1 1 11 11 PHE HB2 H 1 2.841 0.005 . 2 . . . B 10 PHE HB2 . 17884 1 65 . 1 1 11 11 PHE HB3 H 1 3.001 0.006 . 2 . . . B 10 PHE HB3 . 17884 1 66 . 1 1 11 11 PHE HD1 H 1 7.035 0.004 . 3 . . . B 10 PHE HD1 . 17884 1 67 . 1 1 11 11 PHE HD2 H 1 7.035 0.004 . 3 . . . B 10 PHE HD2 . 17884 1 68 . 1 1 11 11 PHE HE1 H 1 7.145 0.007 . 3 . . . B 10 PHE HE1 . 17884 1 69 . 1 1 11 11 PHE HE2 H 1 7.145 0.007 . 3 . . . B 10 PHE HE2 . 17884 1 70 . 1 1 11 11 PHE HZ H 1 7.095 0.007 . 1 . . . B 10 PHE HZ . 17884 1 71 . 1 1 11 11 PHE CA C 13 56.552 0.020 . 1 . . . B 10 PHE CA . 17884 1 72 . 1 1 11 11 PHE CB C 13 37.790 0.016 . 1 . . . B 10 PHE CB . 17884 1 73 . 1 1 11 11 PHE CD1 C 13 130.084 0.020 . 3 . . . B 10 PHE CD1 . 17884 1 74 . 1 1 11 11 PHE CD2 C 13 130.084 0.020 . 3 . . . B 10 PHE CD2 . 17884 1 75 . 1 1 11 11 PHE CE1 C 13 129.680 0.020 . 3 . . . B 10 PHE CE1 . 17884 1 76 . 1 1 11 11 PHE CE2 C 13 129.680 0.020 . 3 . . . B 10 PHE CE2 . 17884 1 77 . 1 1 11 11 PHE CZ C 13 128.030 0.020 . 1 . . . B 10 PHE CZ . 17884 1 78 . 1 1 12 12 GLU H H 1 8.353 0.001 . 1 . . . B 11 GLU H . 17884 1 79 . 1 1 12 12 GLU HA H 1 4.111 0.010 . 1 . . . B 11 GLU HA . 17884 1 80 . 1 1 12 12 GLU HB2 H 1 1.867 0.004 . 2 . . . B 11 GLU HB2 . 17884 1 81 . 1 1 12 12 GLU HB3 H 1 1.867 0.004 . 2 . . . B 11 GLU HB3 . 17884 1 82 . 1 1 12 12 GLU HG2 H 1 2.147 0.004 . 2 . . . B 11 GLU HG2 . 17884 1 83 . 1 1 12 12 GLU HG3 H 1 2.147 0.004 . 2 . . . B 11 GLU HG3 . 17884 1 84 . 1 1 13 13 VAL H H 1 8.152 0.016 . 1 . . . B 12 VAL H . 17884 1 85 . 1 1 13 13 VAL HA H 1 3.831 0.005 . 1 . . . B 12 VAL HA . 17884 1 86 . 1 1 13 13 VAL HB H 1 1.906 0.002 . 1 . . . B 12 VAL HB . 17884 1 87 . 1 1 13 13 VAL HG11 H 1 0.829 0.002 . 2 . . . B 12 VAL HG11 . 17884 1 88 . 1 1 13 13 VAL HG12 H 1 0.829 0.002 . 2 . . . B 12 VAL HG12 . 17884 1 89 . 1 1 13 13 VAL HG13 H 1 0.829 0.002 . 2 . . . B 12 VAL HG13 . 17884 1 90 . 1 1 13 13 VAL HG21 H 1 0.764 0.003 . 2 . . . B 12 VAL HG21 . 17884 1 91 . 1 1 13 13 VAL HG22 H 1 0.764 0.003 . 2 . . . B 12 VAL HG22 . 17884 1 92 . 1 1 13 13 VAL HG23 H 1 0.764 0.003 . 2 . . . B 12 VAL HG23 . 17884 1 93 . 1 1 13 13 VAL CA C 13 61.507 0.020 . 1 . . . B 12 VAL CA . 17884 1 94 . 1 1 13 13 VAL CB C 13 30.679 0.020 . 1 . . . B 12 VAL CB . 17884 1 95 . 1 1 13 13 VAL CG1 C 13 19.287 0.020 . 2 . . . B 12 VAL CG1 . 17884 1 96 . 1 1 13 13 VAL CG2 C 13 19.305 0.020 . 2 . . . B 12 VAL CG2 . 17884 1 97 . 1 1 14 14 ARG H H 1 8.158 0.008 . 1 . . . B 13 ARG H . 17884 1 98 . 1 1 14 14 ARG HA H 1 4.093 0.008 . 1 . . . B 13 ARG HA . 17884 1 99 . 1 1 14 14 ARG HB2 H 1 1.582 0.002 . 2 . . . B 13 ARG HB2 . 17884 1 100 . 1 1 14 14 ARG HB3 H 1 1.582 0.002 . 2 . . . B 13 ARG HB3 . 17884 1 101 . 1 1 14 14 ARG HG2 H 1 1.361 0.007 . 2 . . . B 13 ARG HG2 . 17884 1 102 . 1 1 14 14 ARG HG3 H 1 1.404 0.006 . 2 . . . B 13 ARG HG3 . 17884 1 103 . 1 1 14 14 ARG HD2 H 1 2.991 0.007 . 2 . . . B 13 ARG HD2 . 17884 1 104 . 1 1 14 14 ARG HD3 H 1 2.991 0.007 . 2 . . . B 13 ARG HD3 . 17884 1 105 . 1 1 14 14 ARG HE H 1 6.367 0.010 . 1 . . . B 13 ARG HE . 17884 1 106 . 1 1 14 14 ARG HH12 H 1 6.813 0.005 . 2 . . . B 13 ARG HH12 . 17884 1 107 . 1 1 14 14 ARG HH11 H 1 6.813 0.005 . 2 . . . B 13 ARG HH11 . 17884 1 108 . 1 1 14 14 ARG HH22 H 1 6.813 0.005 . 2 . . . B 13 ARG HH22 . 17884 1 109 . 1 1 14 14 ARG HH21 H 1 6.813 0.005 . 2 . . . B 13 ARG HH21 . 17884 1 110 . 1 1 14 14 ARG CA C 13 54.632 0.020 . 1 . . . B 13 ARG CA . 17884 1 111 . 1 1 14 14 ARG CD C 13 41.407 0.020 . 1 . . . B 13 ARG CD . 17884 1 112 . 1 1 15 15 HIS H H 1 8.287 0.005 . 1 . . . B 14 HIS H . 17884 1 113 . 1 1 15 15 HIS HA H 1 4.531 0.009 . 1 . . . B 14 HIS HA . 17884 1 114 . 1 1 15 15 HIS HB2 H 1 2.918 0.006 . 2 . . . B 14 HIS HB2 . 17884 1 115 . 1 1 15 15 HIS HB3 H 1 3.045 0.004 . 2 . . . B 14 HIS HB3 . 17884 1 116 . 1 1 15 15 HIS HD2 H 1 6.990 0.005 . 1 . . . B 14 HIS HD2 . 17884 1 117 . 1 1 16 16 GLN H H 1 8.286 0.007 . 1 . . . B 15 GLN H . 17884 1 118 . 1 1 16 16 GLN HA H 1 4.158 0.004 . 1 . . . B 15 GLN HA . 17884 1 119 . 1 1 16 16 GLN HB2 H 1 1.844 0.004 . 2 . . . B 15 GLN HB2 . 17884 1 120 . 1 1 16 16 GLN HB3 H 1 1.955 0.004 . 2 . . . B 15 GLN HB3 . 17884 1 121 . 1 1 16 16 GLN HG2 H 1 2.217 0.007 . 2 . . . B 15 GLN HG2 . 17884 1 122 . 1 1 16 16 GLN HG3 H 1 2.217 0.007 . 2 . . . B 15 GLN HG3 . 17884 1 123 . 1 1 16 16 GLN HE21 H 1 7.519 0.004 . 2 . . . B 15 GLN HE21 . 17884 1 124 . 1 1 16 16 GLN HE22 H 1 6.828 0.004 . 2 . . . B 15 GLN HE22 . 17884 1 125 . 1 1 16 16 GLN CA C 13 54.010 0.020 . 1 . . . B 15 GLN CA . 17884 1 126 . 1 1 16 16 GLN CG C 13 31.845 0.020 . 1 . . . B 15 GLN CG . 17884 1 127 . 1 1 17 17 LYS H H 1 8.424 0.006 . 1 . . . B 16 LYS H . 17884 1 128 . 1 1 17 17 LYS HA H 1 4.093 0.004 . 1 . . . B 16 LYS HA . 17884 1 129 . 1 1 17 17 LYS HB2 H 1 1.643 0.010 . 2 . . . B 16 LYS HB2 . 17884 1 130 . 1 1 17 17 LYS HB3 H 1 1.695 0.009 . 2 . . . B 16 LYS HB3 . 17884 1 131 . 1 1 17 17 LYS HG2 H 1 1.291 0.005 . 2 . . . B 16 LYS HG2 . 17884 1 132 . 1 1 17 17 LYS HG3 H 1 1.344 0.004 . 2 . . . B 16 LYS HG3 . 17884 1 133 . 1 1 17 17 LYS HD2 H 1 1.550 0.006 . 2 . . . B 16 LYS HD2 . 17884 1 134 . 1 1 17 17 LYS HD3 H 1 1.550 0.006 . 2 . . . B 16 LYS HD3 . 17884 1 135 . 1 1 17 17 LYS HE2 H 1 2.853 0.004 . 2 . . . B 16 LYS HE2 . 17884 1 136 . 1 1 17 17 LYS HE3 H 1 2.853 0.004 . 2 . . . B 16 LYS HE3 . 17884 1 137 . 1 1 17 17 LYS CB C 13 31.305 0.024 . 1 . . . B 16 LYS CB . 17884 1 138 . 1 1 17 17 LYS CG C 13 23.140 0.020 . 1 . . . B 16 LYS CG . 17884 1 139 . 1 1 17 17 LYS CD C 13 27.294 0.020 . 1 . . . B 16 LYS CD . 17884 1 140 . 1 1 17 17 LYS CE C 13 40.068 0.020 . 1 . . . B 16 LYS CE . 17884 1 141 . 1 1 18 18 NH2 HN1 H 1 7.616 0.002 . 2 . . . B 17 NH2 HN1 . 17884 1 142 . 1 1 18 18 NH2 HN2 H 1 7.104 0.004 . 2 . . . B 17 NH2 HN2 . 17884 1 stop_ save_