data_17925 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17925 _Entry.Title ; SEVI with Zn ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-09-07 _Entry.Accession_date 2011-09-07 _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 . _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 Jessica Snell . M. . 17925 2 Sarah Sheftic . R. . 17925 3 Andrei Alexandrescu . T. . 17925 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17925 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 39 17925 '1H chemical shifts' 143 17925 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2013-01-17 2011-09-07 update BMRB 'update entry citation' 17925 1 . . 2012-08-23 2011-09-07 original author 'original release' 17925 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17924 'SEVI without Zn' 17925 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17925 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22907203 _Citation.Full_citation . _Citation.Title 'Inhibition of semen-derived enhancer of virus infection (SEVI) fibrillogenesis by zinc and copper.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Eur. Biophys. J.' _Citation.Journal_name_full 'European biophysics journal : EBJ' _Citation.Journal_volume 41 _Citation.Journal_issue 9 _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 695 _Citation.Page_last 704 _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 Sarah Sheftic . R. . 17925 1 2 Jessica Snell . M. . 17925 1 3 Suman Jha . . . 17925 1 4 Andrei Alexandrescu . T. . 17925 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17925 _Assembly.ID 1 _Assembly.Name SEVI _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 SEVI 1 $SEVI A . yes 'intrinsically disordered' no no . . . 17925 1 2 Zn 2 $ZN A . no native no no . . . 17925 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SEVI _Entity.Sf_category entity _Entity.Sf_framecode SEVI _Entity.Entry_ID 17925 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name SEVI _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GIHKQKEKSRLQGGVLVNEI LNHMKRATQIPSYKKLIMY ; _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 no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 39 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _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 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 BMRB 17193 . PAP248-286 . . . . . 100.00 39 100.00 100.00 3.57e-18 . . . . 17925 1 2 no BMRB 17346 . entity . . . . . 100.00 39 100.00 100.00 3.57e-18 . . . . 17925 1 3 no BMRB 17347 . entity . . . . . 100.00 39 100.00 100.00 3.57e-18 . . . . 17925 1 4 no BMRB 17924 . SEVI . . . . . 100.00 39 100.00 100.00 3.57e-18 . . . . 17925 1 5 no BMRB 18287 . PAP248-286 . . . . . 100.00 39 100.00 100.00 3.57e-18 . . . . 17925 1 6 no PDB 1CVI . "Crystal Structure Of Human Prostatic Acid Phosphatase" . . . . . 100.00 342 100.00 100.00 2.98e-17 . . . . 17925 1 7 no PDB 1ND5 . "Crystal Structures Of Human Prostatic Acid Phosphatase In Complex With A Phosphate Ion And Alpha-Benzylaminobenzylphosphonic Ac" . . . . . 100.00 354 100.00 100.00 2.87e-17 . . . . 17925 1 8 no PDB 1ND6 . "Crystal Structures Of Human Prostatic Acid Phosphatase In Complex With A Phosphate Ion And Alpha-Benzylaminobenzylphosphonic Ac" . . . . . 100.00 354 100.00 100.00 2.87e-17 . . . . 17925 1 9 no PDB 2HPA . "Structural Origins Of L(+)-Tartrate Inhibition Of Human Prostatic Acid Phosphatase" . . . . . 100.00 342 100.00 100.00 2.98e-17 . . . . 17925 1 10 no PDB 2L3H . "Nmr Structure In A Membrane Environment Reveals Putative Amyloidogenic Regions Of The Sevi Precursor Peptide Pap248-286" . . . . . 97.44 39 100.00 100.00 3.55e-17 . . . . 17925 1 11 no PDB 2L77 . "Solution Nmr Structure Of Pap248-286 In 50% Tfe" . . . . . 97.44 39 100.00 100.00 3.55e-17 . . . . 17925 1 12 no PDB 2L79 . "Solution Nmr Structure Of Pap248-286 In 30% Tfe" . . . . . 97.44 39 100.00 100.00 3.55e-17 . . . . 17925 1 13 no DBJ BAD89417 . "Acid phosphatase prostate nirs variant 1 [Homo sapiens]" . . . . . 100.00 353 100.00 100.00 5.65e-18 . . . . 17925 1 14 no DBJ BAG62248 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 353 100.00 100.00 5.65e-18 . . . . 17925 1 15 no EMBL CAA36422 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 386 100.00 100.00 4.48e-18 . . . . 17925 1 16 no EMBL CAA37673 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 386 100.00 100.00 8.16e-18 . . . . 17925 1 17 no GB AAA60021 . "prostatic acid phosphatase [Homo sapiens]" . . . . . 100.00 386 100.00 100.00 1.50e-17 . . . . 17925 1 18 no GB AAA60022 . "acid phosphatase [Homo sapiens]" . . . . . 100.00 386 100.00 100.00 1.01e-17 . . . . 17925 1 19 no GB AAA69694 . "acid phosphatase [Homo sapiens]" . . . . . 100.00 386 100.00 100.00 1.50e-17 . . . . 17925 1 20 no GB AAB60640 . "prostatic acid phosphatase [Homo sapiens]" . . . . . 100.00 386 100.00 100.00 1.50e-17 . . . . 17925 1 21 no GB AAH07460 . "ACPP protein [Homo sapiens]" . . . . . 100.00 418 100.00 100.00 2.10e-17 . . . . 17925 1 22 no REF NP_001090 . "prostatic acid phosphatase isoform PAP precursor [Homo sapiens]" . . . . . 100.00 386 100.00 100.00 1.50e-17 . . . . 17925 1 23 no REF NP_001127666 . "prostatic acid phosphatase isoform TM-PAP precursor [Homo sapiens]" . . . . . 100.00 418 100.00 100.00 2.17e-17 . . . . 17925 1 24 no REF NP_001278966 . "prostatic acid phosphatase isoform 3 [Homo sapiens]" . . . . . 100.00 353 100.00 100.00 5.65e-18 . . . . 17925 1 25 no REF XP_001115549 . "PREDICTED: prostatic acid phosphatase [Macaca mulatta]" . . . . . 100.00 418 97.44 100.00 2.19e-17 . . . . 17925 1 26 no REF XP_001148736 . "PREDICTED: prostatic acid phosphatase [Pan troglodytes]" . . . . . 100.00 418 97.44 97.44 1.00e-16 . . . . 17925 1 27 no SP P15309 . "RecName: Full=Prostatic acid phosphatase; Short=PAP; AltName: Full=5'-nucleotidase; Short=5'-NT; AltName: Full=Ecto-5'-nucleoti" . . . . . 100.00 386 100.00 100.00 1.50e-17 . . . . 17925 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 17925 1 2 . ILE . 17925 1 3 . HIS . 17925 1 4 . LYS . 17925 1 5 . GLN . 17925 1 6 . LYS . 17925 1 7 . GLU . 17925 1 8 . LYS . 17925 1 9 . SER . 17925 1 10 . ARG . 17925 1 11 . LEU . 17925 1 12 . GLN . 17925 1 13 . GLY . 17925 1 14 . GLY . 17925 1 15 . VAL . 17925 1 16 . LEU . 17925 1 17 . VAL . 17925 1 18 . ASN . 17925 1 19 . GLU . 17925 1 20 . ILE . 17925 1 21 . LEU . 17925 1 22 . ASN . 17925 1 23 . HIS . 17925 1 24 . MET . 17925 1 25 . LYS . 17925 1 26 . ARG . 17925 1 27 . ALA . 17925 1 28 . THR . 17925 1 29 . GLN . 17925 1 30 . ILE . 17925 1 31 . PRO . 17925 1 32 . SER . 17925 1 33 . TYR . 17925 1 34 . LYS . 17925 1 35 . LYS . 17925 1 36 . LEU . 17925 1 37 . ILE . 17925 1 38 . MET . 17925 1 39 . TYR . 17925 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 17925 1 . ILE 2 2 17925 1 . HIS 3 3 17925 1 . LYS 4 4 17925 1 . GLN 5 5 17925 1 . LYS 6 6 17925 1 . GLU 7 7 17925 1 . LYS 8 8 17925 1 . SER 9 9 17925 1 . ARG 10 10 17925 1 . LEU 11 11 17925 1 . GLN 12 12 17925 1 . GLY 13 13 17925 1 . GLY 14 14 17925 1 . VAL 15 15 17925 1 . LEU 16 16 17925 1 . VAL 17 17 17925 1 . ASN 18 18 17925 1 . GLU 19 19 17925 1 . ILE 20 20 17925 1 . LEU 21 21 17925 1 . ASN 22 22 17925 1 . HIS 23 23 17925 1 . MET 24 24 17925 1 . LYS 25 25 17925 1 . ARG 26 26 17925 1 . ALA 27 27 17925 1 . THR 28 28 17925 1 . GLN 29 29 17925 1 . ILE 30 30 17925 1 . PRO 31 31 17925 1 . SER 32 32 17925 1 . TYR 33 33 17925 1 . LYS 34 34 17925 1 . LYS 35 35 17925 1 . LEU 36 36 17925 1 . ILE 37 37 17925 1 . MET 38 38 17925 1 . TYR 39 39 17925 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 17925 _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 2 _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 $chem_comp_ZN 17925 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 17925 _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 $SEVI . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17925 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 17925 _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 $SEVI . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17925 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 17925 _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 . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _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 Tue Jun 9 16:52:42 2009 ; _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/Zn/q+2 InChI InChI 1.02b 17925 ZN PTFCDOFLOPIGGS-UHFFFAOYAK InChIKey InChI 1.02b 17925 ZN [Zn++] SMILES CACTVS 3.341 17925 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 17925 ZN [Zn+2] SMILES ACDLabs 10.04 17925 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 17925 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17925 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 17925 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17925 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 . . . . . . . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 . . 17925 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17925 _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 SEVI 'natural abundance' . . 1 $SEVI . . 3.0 . . mM . . . . 17925 1 2 Zn 'natural abundance' . . 2 $ZN . . 4.0 . . mM . . . . 17925 1 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 17925 _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' 0 . M 17925 1 pH 5.6 . pH 17925 1 pressure 1 . atm 17925 1 temperature 273 . K 17925 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 17925 _Software.ID 1 _Software.Name VNMRJ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 17925 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17925 1 stop_ save_ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 17925 _Software.ID 2 _Software.Name FELIX _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 17925 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17925 2 'data analysis' 17925 2 'peak picking' 17925 2 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 17925 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 17925 _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 Varian INOVA . 600 . . . 17925 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 17925 _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-15N HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17925 1 2 '2D 1H-13C HSQC' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17925 1 3 '2D 1H-1H TOCSY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17925 1 4 '2D 1H-1H NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17925 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 17925 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . 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 17925 _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 na indirect 0.251449530 . . . . . . . . . 17925 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17925 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 17925 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 17925 _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-15N HSQC' . . . 17925 1 2 '2D 1H-13C HSQC' . . . 17925 1 3 '2D 1H-1H TOCSY' . . . 17925 1 4 '2D 1H-1H NOESY' . . . 17925 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY CA C 13 43.06 0.10 . 1 . . . . 1 GLY CA . 17925 1 2 . 1 1 2 2 ILE CA C 13 61.31 0.10 . 1 . . . . 2 ILE CA . 17925 1 3 . 1 1 3 3 HIS CA C 13 55.33 0.10 . 1 . . . . 3 HIS CA . 17925 1 4 . 1 1 4 4 LYS H H 1 8.59 0.05 . 1 . . . . 4 LYS H . 17925 1 5 . 1 1 4 4 LYS HA H 1 4.25 0.05 . 1 . . . . 4 LYS HA . 17925 1 6 . 1 1 4 4 LYS HB2 H 1 1.76 0.05 . 2 . . . . 4 LYS HB2 . 17925 1 7 . 1 1 4 4 LYS CA C 13 56.48 0.10 . 1 . . . . 4 LYS CA . 17925 1 8 . 1 1 5 5 GLN H H 1 8.29 0.05 . 1 . . . . 5 GLN H . 17925 1 9 . 1 1 5 5 GLN HA H 1 4.21 0.05 . 1 . . . . 5 GLN HA . 17925 1 10 . 1 1 5 5 GLN HB2 H 1 2.03 0.05 . 2 . . . . 5 GLN HB2 . 17925 1 11 . 1 1 5 5 GLN CA C 13 56.38 0.10 . 1 . . . . 5 GLN CA . 17925 1 12 . 1 1 6 6 LYS H H 1 8.23 0.05 . 1 . . . . 6 LYS H . 17925 1 13 . 1 1 6 6 LYS HA H 1 4.25 0.05 . 1 . . . . 6 LYS HA . 17925 1 14 . 1 1 6 6 LYS HB2 H 1 1.73 0.05 . 2 . . . . 6 LYS HB2 . 17925 1 15 . 1 1 6 6 LYS CA C 13 56.48 0.10 . 1 . . . . 6 LYS CA . 17925 1 16 . 1 1 7 7 GLU H H 1 8.59 0.05 . 1 . . . . 7 GLU H . 17925 1 17 . 1 1 7 7 GLU HA H 1 4.26 0.05 . 1 . . . . 7 GLU HA . 17925 1 18 . 1 1 7 7 GLU HB2 H 1 2.08 0.05 . 2 . . . . 7 GLU HB2 . 17925 1 19 . 1 1 7 7 GLU HB3 H 1 1.97 0.05 . 2 . . . . 7 GLU HB3 . 17925 1 20 . 1 1 7 7 GLU HG2 H 1 2.35 0.05 . 2 . . . . 7 GLU HG2 . 17925 1 21 . 1 1 7 7 GLU CA C 13 56.48 0.10 . 1 . . . . 7 GLU CA . 17925 1 22 . 1 1 8 8 LYS H H 1 8.48 0.05 . 1 . . . . 8 LYS H . 17925 1 23 . 1 1 8 8 LYS HA H 1 4.36 0.05 . 1 . . . . 8 LYS HA . 17925 1 24 . 1 1 8 8 LYS HB2 H 1 1.60 0.05 . 2 . . . . 8 LYS HB2 . 17925 1 25 . 1 1 8 8 LYS CA C 13 56.17 0.10 . 1 . . . . 8 LYS CA . 17925 1 26 . 1 1 9 9 SER H H 1 8.44 0.05 . 1 . . . . 9 SER H . 17925 1 27 . 1 1 9 9 SER HA H 1 4.42 0.05 . 1 . . . . 9 SER HA . 17925 1 28 . 1 1 9 9 SER HB2 H 1 3.84 0.05 . 2 . . . . 9 SER HB2 . 17925 1 29 . 1 1 9 9 SER CA C 13 58.37 0.10 . 1 . . . . 9 SER CA . 17925 1 30 . 1 1 10 10 ARG H H 1 8.55 0.05 . 1 . . . . 10 ARG H . 17925 1 31 . 1 1 10 10 ARG HA H 1 4.36 0.05 . 1 . . . . 10 ARG HA . 17925 1 32 . 1 1 10 10 ARG HB2 H 1 1.62 0.05 . 2 . . . . 10 ARG HB2 . 17925 1 33 . 1 1 10 10 ARG HB3 H 1 1.75 0.05 . 2 . . . . 10 ARG HB3 . 17925 1 34 . 1 1 10 10 ARG HG2 H 1 1.77 0.05 . 2 . . . . 10 ARG HG2 . 17925 1 35 . 1 1 10 10 ARG CA C 13 56.17 0.10 . 1 . . . . 10 ARG CA . 17925 1 36 . 1 1 11 11 LEU H H 1 8.36 0.05 . 1 . . . . 11 LEU H . 17925 1 37 . 1 1 11 11 LEU HA H 1 4.39 0.05 . 1 . . . . 11 LEU HA . 17925 1 38 . 1 1 11 11 LEU HB2 H 1 1.62 0.05 . 2 . . . . 11 LEU HB2 . 17925 1 39 . 1 1 11 11 LEU HB3 H 1 1.53 0.05 . 2 . . . . 11 LEU HB3 . 17925 1 40 . 1 1 11 11 LEU HG H 1 1.86 0.05 . 1 . . . . 11 LEU HG . 17925 1 41 . 1 1 11 11 LEU HD11 H 1 0.89 0.05 . 2 . . . . 11 LEU MD1 . 17925 1 42 . 1 1 11 11 LEU HD12 H 1 0.89 0.05 . 2 . . . . 11 LEU MD1 . 17925 1 43 . 1 1 11 11 LEU HD13 H 1 0.89 0.05 . 2 . . . . 11 LEU MD1 . 17925 1 44 . 1 1 11 11 LEU CA C 13 55.02 0.10 . 1 . . . . 11 LEU CA . 17925 1 45 . 1 1 12 12 GLN H H 1 8.55 0.05 . 1 . . . . 12 GLN H . 17925 1 46 . 1 1 12 12 GLN HA H 1 4.36 0.05 . 1 . . . . 12 GLN HA . 17925 1 47 . 1 1 12 12 GLN HB2 H 1 1.99 0.05 . 2 . . . . 12 GLN HB2 . 17925 1 48 . 1 1 12 12 GLN HB3 H 1 2.09 0.05 . 2 . . . . 12 GLN HB3 . 17925 1 49 . 1 1 12 12 GLN HG2 H 1 2.35 0.05 . 2 . . . . 12 GLN HG2 . 17925 1 50 . 1 1 12 12 GLN CA C 13 56.38 0.10 . 1 . . . . 12 GLN CA . 17925 1 51 . 1 1 13 13 GLY H H 1 8.67 0.05 . 1 . . . . 13 GLY H . 17925 1 52 . 1 1 13 13 GLY HA2 H 1 3.96 0.05 . 2 . . . . 13 GLY HA2 . 17925 1 53 . 1 1 13 13 GLY CA C 13 45.36 0.10 . 1 . . . . 13 GLY CA . 17925 1 54 . 1 1 14 14 GLY H H 1 8.16 0.05 . 1 . . . . 14 GLY H . 17925 1 55 . 1 1 14 14 GLY HA2 H 1 3.95 0.05 . 2 . . . . 14 GLY HA2 . 17925 1 56 . 1 1 14 14 GLY CA C 13 45.05 0.10 . 1 . . . . 14 GLY CA . 17925 1 57 . 1 1 15 15 VAL H H 1 8.02 0.05 . 1 . . . . 15 VAL H . 17925 1 58 . 1 1 15 15 VAL HA H 1 4.10 0.05 . 1 . . . . 15 VAL HA . 17925 1 59 . 1 1 15 15 VAL HB H 1 2.06 0.05 . 1 . . . . 15 VAL HB . 17925 1 60 . 1 1 15 15 VAL HG11 H 1 0.92 0.05 . 2 . . . . 15 VAL MG1 . 17925 1 61 . 1 1 15 15 VAL HG12 H 1 0.92 0.05 . 2 . . . . 15 VAL MG1 . 17925 1 62 . 1 1 15 15 VAL HG13 H 1 0.92 0.05 . 2 . . . . 15 VAL MG1 . 17925 1 63 . 1 1 15 15 VAL CA C 13 62.15 0.10 . 1 . . . . 15 VAL CA . 17925 1 64 . 1 1 16 16 LEU H H 1 8.45 0.05 . 1 . . . . 16 LEU H . 17925 1 65 . 1 1 16 16 LEU HA H 1 4.26 0.05 . 1 . . . . 16 LEU HA . 17925 1 66 . 1 1 16 16 LEU CA C 13 54.91 0.10 . 1 . . . . 16 LEU CA . 17925 1 67 . 1 1 17 17 VAL H H 1 8.29 0.05 . 1 . . . . 17 VAL H . 17925 1 68 . 1 1 17 17 VAL HA H 1 4.03 0.05 . 1 . . . . 17 VAL HA . 17925 1 69 . 1 1 17 17 VAL HG11 H 1 0.91 0.05 . 2 . . . . 17 VAL MG1 . 17925 1 70 . 1 1 17 17 VAL HG12 H 1 0.91 0.05 . 2 . . . . 17 VAL MG1 . 17925 1 71 . 1 1 17 17 VAL HG13 H 1 0.91 0.05 . 2 . . . . 17 VAL MG1 . 17925 1 72 . 1 1 17 17 VAL CA C 13 62.57 0.10 . 1 . . . . 17 VAL CA . 17925 1 73 . 1 1 18 18 ASN H H 1 8.54 0.05 . 1 . . . . 18 ASN H . 17925 1 74 . 1 1 18 18 ASN HA H 1 4.65 0.05 . 1 . . . . 18 ASN HA . 17925 1 75 . 1 1 18 18 ASN HB2 H 1 2.81 0.05 . 2 . . . . 18 ASN HB2 . 17925 1 76 . 1 1 18 18 ASN HB3 H 1 2.72 0.05 . 2 . . . . 18 ASN HB3 . 17925 1 77 . 1 1 18 18 ASN CA C 13 53.44 0.10 . 1 . . . . 18 ASN CA . 17925 1 78 . 1 1 19 19 GLU H H 1 8.48 0.05 . 1 . . . . 19 GLU H . 17925 1 79 . 1 1 19 19 GLU HB2 H 1 2.04 0.05 . 2 . . . . 19 GLU HB2 . 17925 1 80 . 1 1 19 19 GLU HB3 H 1 1.96 0.05 . 2 . . . . 19 GLU HB3 . 17925 1 81 . 1 1 19 19 GLU HG2 H 1 2.33 0.05 . 2 . . . . 19 GLU HG2 . 17925 1 82 . 1 1 19 19 GLU CA C 13 57.22 0.10 . 1 . . . . 19 GLU CA . 17925 1 83 . 1 1 20 20 ILE H H 1 8.17 0.05 . 1 . . . . 20 ILE H . 17925 1 84 . 1 1 20 20 ILE HA H 1 4.04 0.05 . 1 . . . . 20 ILE HA . 17925 1 85 . 1 1 20 20 ILE HB H 1 1.85 0.05 . 1 . . . . 20 ILE HB . 17925 1 86 . 1 1 20 20 ILE CA C 13 62.15 0.10 . 1 . . . . 20 ILE CA . 17925 1 87 . 1 1 21 21 LEU H H 1 8.36 0.05 . 1 . . . . 21 LEU H . 17925 1 88 . 1 1 21 21 LEU HA H 1 4.39 0.05 . 1 . . . . 21 LEU HA . 17925 1 89 . 1 1 21 21 LEU HB2 H 1 1.62 0.05 . 2 . . . . 21 LEU HB2 . 17925 1 90 . 1 1 21 21 LEU HB3 H 1 1.53 0.05 . 2 . . . . 21 LEU HB3 . 17925 1 91 . 1 1 21 21 LEU CA C 13 55.02 0.10 . 1 . . . . 21 LEU CA . 17925 1 92 . 1 1 22 22 ASN CA C 13 53.65 0.10 . 1 . . . . 22 ASN CA . 17925 1 93 . 1 1 23 23 HIS CA C 13 56.17 0.10 . 1 . . . . 23 HIS CA . 17925 1 94 . 1 1 24 24 MET H H 1 8.08 0.05 . 1 . . . . 24 MET H . 17925 1 95 . 1 1 24 24 MET HA H 1 4.39 0.05 . 1 . . . . 24 MET HA . 17925 1 96 . 1 1 24 24 MET HB2 H 1 2.06 0.05 . 2 . . . . 24 MET HB2 . 17925 1 97 . 1 1 24 24 MET CA C 13 55.85 0.10 . 1 . . . . 24 MET CA . 17925 1 98 . 1 1 25 25 LYS H H 1 8.30 0.05 . 1 . . . . 25 LYS H . 17925 1 99 . 1 1 25 25 LYS HA H 1 4.20 0.05 . 1 . . . . 25 LYS HA . 17925 1 100 . 1 1 25 25 LYS HB2 H 1 1.78 0.05 . 2 . . . . 25 LYS HB2 . 17925 1 101 . 1 1 25 25 LYS CA C 13 56.48 0.10 . 1 . . . . 25 LYS CA . 17925 1 102 . 1 1 26 26 ARG H H 1 8.40 0.05 . 1 . . . . 26 ARG H . 17925 1 103 . 1 1 26 26 ARG HA H 1 4.30 0.05 . 1 . . . . 26 ARG HA . 17925 1 104 . 1 1 26 26 ARG HB2 H 1 1.90 0.05 . 2 . . . . 26 ARG HB2 . 17925 1 105 . 1 1 26 26 ARG HG2 H 1 1.75 0.05 . 2 . . . . 26 ARG HG2 . 17925 1 106 . 1 1 26 26 ARG HD2 H 1 3.91 0.05 . 2 . . . . 26 ARG HD2 . 17925 1 107 . 1 1 26 26 ARG CA C 13 56.17 0.10 . 1 . . . . 26 ARG CA . 17925 1 108 . 1 1 27 27 ALA H H 1 8.50 0.05 . 1 . . . . 27 ALA H . 17925 1 109 . 1 1 27 27 ALA HB1 H 1 1.40 0.05 . 1 . . . . 27 ALA MB . 17925 1 110 . 1 1 27 27 ALA HB2 H 1 1.40 0.05 . 1 . . . . 27 ALA MB . 17925 1 111 . 1 1 27 27 ALA HB3 H 1 1.40 0.05 . 1 . . . . 27 ALA MB . 17925 1 112 . 1 1 27 27 ALA CA C 13 52.50 0.10 . 1 . . . . 27 ALA CA . 17925 1 113 . 1 1 28 28 THR H H 1 8.23 . . 1 . . . . 28 THR H . 17925 1 114 . 1 1 28 28 THR HA H 1 4.25 . . 1 . . . . 28 THR HA . 17925 1 115 . 1 1 28 28 THR HB H 1 4.18 . . 1 . . . . 28 THR HB . 17925 1 116 . 1 1 28 28 THR HG21 H 1 1.23 0.05 . 1 . . . . 28 THR MG . 17925 1 117 . 1 1 28 28 THR HG22 H 1 1.23 0.05 . 1 . . . . 28 THR MG . 17925 1 118 . 1 1 28 28 THR HG23 H 1 1.23 0.05 . 1 . . . . 28 THR MG . 17925 1 119 . 1 1 28 28 THR CA C 13 61.94 0.10 . 1 . . . . 28 THR CA . 17925 1 120 . 1 1 29 29 GLN H H 1 8.63 0.05 . 1 . . . . 29 GLN H . 17925 1 121 . 1 1 29 29 GLN HA H 1 4.26 0.05 . 1 . . . . 29 GLN HA . 17925 1 122 . 1 1 29 29 GLN HB2 H 1 1.98 0.05 . 2 . . . . 29 GLN HB2 . 17925 1 123 . 1 1 29 29 GLN HB3 H 1 2.08 0.05 . 2 . . . . 29 GLN HB3 . 17925 1 124 . 1 1 29 29 GLN CA C 13 55.75 0.10 . 1 . . . . 29 GLN CA . 17925 1 125 . 1 1 30 30 ILE H H 1 8.43 0.05 . 1 . . . . 30 ILE H . 17925 1 126 . 1 1 30 30 ILE HA H 1 4.40 0.05 . 1 . . . . 30 ILE HA . 17925 1 127 . 1 1 30 30 ILE HB H 1 1.87 0.05 . 1 . . . . 30 ILE HB . 17925 1 128 . 1 1 30 30 ILE HG12 H 1 1.18 0.05 . 2 . . . . 30 ILE HG12 . 17925 1 129 . 1 1 30 30 ILE HG21 H 1 0.96 0.05 . 4 . . . . 30 ILE MG . 17925 1 130 . 1 1 30 30 ILE HG22 H 1 0.96 0.05 . 4 . . . . 30 ILE MG . 17925 1 131 . 1 1 30 30 ILE HG23 H 1 0.96 0.05 . 4 . . . . 30 ILE MG . 17925 1 132 . 1 1 30 30 ILE HD11 H 1 0.87 0.05 . 4 . . . . 30 ILE MD . 17925 1 133 . 1 1 30 30 ILE HD12 H 1 0.87 0.05 . 4 . . . . 30 ILE MD . 17925 1 134 . 1 1 30 30 ILE HD13 H 1 0.87 0.05 . 4 . . . . 30 ILE MD . 17925 1 135 . 1 1 30 30 ILE CA C 13 61.21 0.10 . 1 . . . . 30 ILE CA . 17925 1 136 . 1 1 31 31 PRO CA C 13 63.20 0.10 . 1 . . . . 31 PRO CA . 17925 1 137 . 1 1 32 32 SER H H 1 8.41 0.05 . 1 . . . . 32 SER H . 17925 1 138 . 1 1 32 32 SER HB2 H 1 3.96 0.05 . 2 . . . . 32 SER HB2 . 17925 1 139 . 1 1 32 32 SER CA C 13 58.16 0.10 . 1 . . . . 32 SER CA . 17925 1 140 . 1 1 33 33 TYR H H 1 8.23 0.05 . 1 . . . . 33 TYR H . 17925 1 141 . 1 1 33 33 TYR HA H 1 4.55 0.05 . 1 . . . . 33 TYR HA . 17925 1 142 . 1 1 33 33 TYR HB2 H 1 3.01 0.05 . 2 . . . . 33 TYR HB2 . 17925 1 143 . 1 1 33 33 TYR CA C 13 57.95 0.10 . 1 . . . . 33 TYR CA . 17925 1 144 . 1 1 34 34 LYS H H 1 8.10 0.05 . 1 . . . . 34 LYS H . 17925 1 145 . 1 1 34 34 LYS HA H 1 4.19 0.05 . 1 . . . . 34 LYS HA . 17925 1 146 . 1 1 34 34 LYS HB2 H 1 1.63 0.05 . 2 . . . . 34 LYS HB2 . 17925 1 147 . 1 1 34 34 LYS HB3 H 1 1.73 0.05 . 2 . . . . 34 LYS HB3 . 17925 1 148 . 1 1 34 34 LYS HG2 H 1 1.30 0.05 . 2 . . . . 34 LYS HG2 . 17925 1 149 . 1 1 34 34 LYS HE2 H 1 2.95 0.05 . 2 . . . . 34 LYS HE2 . 17925 1 150 . 1 1 34 34 LYS CA C 13 56.38 0.10 . 1 . . . . 34 LYS CA . 17925 1 151 . 1 1 35 35 LYS H H 1 8.14 0.05 . 1 . . . . 35 LYS H . 17925 1 152 . 1 1 35 35 LYS HA H 1 4.19 0.05 . 1 . . . . 35 LYS HA . 17925 1 153 . 1 1 35 35 LYS HB2 H 1 1.63 0.05 . 2 . . . . 35 LYS HB2 . 17925 1 154 . 1 1 35 35 LYS HB3 H 1 1.73 0.05 . 2 . . . . 35 LYS HB3 . 17925 1 155 . 1 1 35 35 LYS CA C 13 56.38 0.10 . 1 . . . . 35 LYS CA . 17925 1 156 . 1 1 36 36 LEU H H 1 8.32 0.05 . 1 . . . . 36 LEU H . 17925 1 157 . 1 1 36 36 LEU HA H 1 4.32 0.05 . 1 . . . . 36 LEU HA . 17925 1 158 . 1 1 36 36 LEU HB2 H 1 1.60 0.05 . 2 . . . . 36 LEU HB2 . 17925 1 159 . 1 1 36 36 LEU HD11 H 1 0.91 0.05 . 2 . . . . 36 LEU MD1 . 17925 1 160 . 1 1 36 36 LEU HD12 H 1 0.91 0.05 . 2 . . . . 36 LEU MD1 . 17925 1 161 . 1 1 36 36 LEU HD13 H 1 0.91 0.05 . 2 . . . . 36 LEU MD1 . 17925 1 162 . 1 1 36 36 LEU CA C 13 55.12 0.10 . 1 . . . . 36 LEU CA . 17925 1 163 . 1 1 37 37 ILE H H 1 8.20 . . 1 . . . . 37 ILE H . 17925 1 164 . 1 1 37 37 ILE HA H 1 4.05 . . 1 . . . . 37 ILE HA . 17925 1 165 . 1 1 37 37 ILE HB H 1 1.75 . . 1 . . . . 37 ILE HB . 17925 1 166 . 1 1 37 37 ILE HG12 H 1 1.43 . . . . . . . 37 ILE HG12 . 17925 1 167 . 1 1 37 37 ILE HG13 H 1 1.13 . . . . . . . 37 ILE HG13 . 17925 1 168 . 1 1 37 37 ILE HD11 H 1 0.71 0.05 . 4 . . . . 37 ILE MD . 17925 1 169 . 1 1 37 37 ILE HD12 H 1 0.71 0.05 . 4 . . . . 37 ILE MD . 17925 1 170 . 1 1 37 37 ILE HD13 H 1 0.71 0.05 . 4 . . . . 37 ILE MD . 17925 1 171 . 1 1 37 37 ILE CA C 13 60.89 0.10 . 1 . . . . 37 ILE CA . 17925 1 172 . 1 1 38 38 MET H H 1 8.40 . . 1 . . . . 38 MET H . 17925 1 173 . 1 1 38 38 MET HA H 1 4.43 . . 1 . . . . 38 MET HA . 17925 1 174 . 1 1 38 38 MET HB2 H 1 1.91 . . . . . . . 38 MET HB2 . 17925 1 175 . 1 1 38 38 MET HG2 H 1 2.47 . . . . . . . 38 MET HG2 . 17925 1 176 . 1 1 38 38 MET HG3 H 1 2.38 . . . . . . . 38 MET HG3 . 17925 1 177 . 1 1 38 38 MET CA C 13 54.91 0.10 . 1 . . . . 38 MET CA . 17925 1 178 . 1 1 39 39 TYR H H 1 8.28 . . 1 . . . . 39 TYR H . 17925 1 179 . 1 1 39 39 TYR HA H 1 4.53 . . 1 . . . . 39 TYR HA . 17925 1 180 . 1 1 39 39 TYR HB2 H 1 3.09 . . . . . . . 39 TYR HB2 . 17925 1 181 . 1 1 39 39 TYR HB3 H 1 2.91 . . . . . . . 39 TYR HB3 . 17925 1 182 . 1 1 39 39 TYR CA C 13 57.64 0.10 . 1 . . . . 39 TYR CA . 17925 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 129 17925 1 1 130 17925 1 1 131 17925 1 1 132 17925 1 1 133 17925 1 1 134 17925 1 2 168 17925 1 2 169 17925 1 2 170 17925 1 stop_ save_