data_16209 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16209 _Entry.Title ; Solution Structure of JARID1A C-terminal PHD finger ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-03-11 _Entry.Accession_date 2009-03-11 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'NMR, 20 STRUCTURES' _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 Jikui Song J. . . 16209 2 Zhanxin Wang Z. . . 16209 3 Dinshaw Patel D. J. . 16209 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'histone modification' . 16209 JARID1A . 16209 'PHD finger' . 16209 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16209 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 199 16209 '15N chemical shifts' 57 16209 '1H chemical shifts' 309 16209 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 . . 2009-06-05 2009-03-11 update BMRB 'update entry citation' 16209 1 . . 2009-05-29 2009-03-11 original author 'original release' 16209 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 16210 'JARID1A C-terminal PHD finger in complex with H3(1-9)K4me3' 16209 PDB 2KGG 'BMRB Entry Tracking System' 16209 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 16209 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19430464 _Citation.Full_citation . _Citation.Title 'Haematopoietic malignancies caused by dysregulation of a chromatin-binding PHD finger' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Nature _Citation.Journal_name_full . _Citation.Journal_volume 459 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 847 _Citation.Page_last 851 _Citation.Year 2009 _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 Gang Wang . G. . 16209 1 2 Jikui Song . . . 16209 1 3 Zhanxin Wang . . . 16209 1 4 Holger Dormann . L. . 16209 1 5 Fabio Casadio . . . 16209 1 6 Haitao Li . . . 16209 1 7 Jun-Li Luo . . . 16209 1 8 Dinshaw Patel . J. . 16209 1 9 C. Allis . D. . 16209 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16209 _Assembly.ID 1 _Assembly.Name 'JARID1A PHD finger 3' _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 'JARID1A PHD finger 3' 1 $JARID1A_PHD_finger_3 A . yes native no no . . . 16209 1 2 'ZINC ION_1' 2 $ZN B . no native no no . . . 16209 1 3 'ZINC ION_2' 2 $ZN C . no native no no . . . 16209 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 1 'JARID1A PHD finger 3' 1 CYS 3 3 SG . 2 'ZINC ION_1' 2 ZN 1 1 ZN . . . . . . . . . . 16209 1 2 coordination single . 1 'JARID1A PHD finger 3' 1 CYS 8 8 SG . 2 'ZINC ION_1' 2 ZN 1 1 ZN . . . . . . . . . . 16209 1 3 coordination single . 1 'JARID1A PHD finger 3' 1 HIS 30 30 NE2 . 2 'ZINC ION_1' 2 ZN 1 1 ZN . . . . . . . . . . 16209 1 4 coordination single . 1 'JARID1A PHD finger 3' 1 CYS 33 33 SG . 2 'ZINC ION_1' 2 ZN 1 1 ZN . . . . . . . . . . 16209 1 5 coordination single . 1 'JARID1A PHD finger 3' 1 CYS 21 21 SG . 3 'ZINC ION_2' 2 ZN 1 1 ZN . . . . . . . . . . 16209 1 6 coordination single . 1 'JARID1A PHD finger 3' 1 CYS 25 25 SG . 3 'ZINC ION_2' 2 ZN 1 1 ZN . . . . . . . . . . 16209 1 7 coordination single . 1 'JARID1A PHD finger 3' 1 CYS 48 48 SG . 3 'ZINC ION_2' 2 ZN 1 1 ZN . . . . . . . . . . 16209 1 8 coordination single . 1 'JARID1A PHD finger 3' 1 CYS 51 51 SG . 3 'ZINC ION_2' 2 ZN 1 1 ZN . . . . . . . . . . 16209 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_JARID1A_PHD_finger_3 _Entity.Sf_category entity _Entity.Sf_framecode JARID1A_PHD_finger_3 _Entity.Entry_ID 16209 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name JARID1A_PHD_finger_3 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SVCAAQNCQRPCKDKVDWVQ CDGGCDEWFHQVCVGVSPEM AENEDYICINCA ; _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 52 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and other bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5802.505 _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 16210 . JARID1A_PHD_finger_3 . . . . . 100.00 52 100.00 100.00 1.52e-28 . . . . 16209 1 2 no PDB 2KGG . "Solution Structure Of Jarid1a C-Terminal Phd Finger" . . . . . 100.00 52 100.00 100.00 1.52e-28 . . . . 16209 1 3 no PDB 2KGI . "Solution Structure Of Jarid1a C-Terminal Phd Finger In Complex With H3(1-9)k4me3" . . . . . 100.00 52 100.00 100.00 1.52e-28 . . . . 16209 1 4 no PDB 3GL6 . "Crystal Structure Of Jarid1a-Phd3 Complexed With H3(1-9) K4me3 Peptide" . . . . . 100.00 52 100.00 100.00 1.52e-28 . . . . 16209 1 5 no DBJ BAE06081 . "JARID1A variant protein [Homo sapiens]" . . . . . 100.00 1690 98.08 100.00 3.24e-30 . . . . 16209 1 6 no DBJ BAG10524 . "histone demethylase JARID1A [synthetic construct]" . . . . . 100.00 1690 98.08 100.00 3.24e-30 . . . . 16209 1 7 no GB ACH71258 . "jumonji AT-rich interactive domain 1A transcript variant 2 [Sus scrofa]" . . . . . 100.00 1181 98.08 100.00 1.46e-29 . . . . 16209 1 8 no GB ELK02599 . "Lysine-specific demethylase 5A [Pteropus alecto]" . . . . . 100.00 1692 98.08 100.00 3.37e-30 . . . . 16209 1 9 no GB ELK24529 . "Lysine-specific demethylase 5A [Myotis davidii]" . . . . . 100.00 639 98.08 100.00 1.15e-31 . . . . 16209 1 10 no GB ELV13200 . "Lysine-specific demethylase 5A [Tupaia chinensis]" . . . . . 100.00 1715 98.08 100.00 2.98e-31 . . . . 16209 1 11 no GB EOB07246 . "Histone demethylase JARID1A, partial [Anas platyrhynchos]" . . . . . 100.00 1637 98.08 100.00 3.19e-30 . . . . 16209 1 12 no REF NP_001036068 . "lysine-specific demethylase 5A [Homo sapiens]" . . . . . 100.00 1690 98.08 100.00 3.24e-30 . . . . 16209 1 13 no REF NP_001264106 . "lysine-specific demethylase 5A isoform 1 [Rattus norvegicus]" . . . . . 100.00 1690 98.08 100.00 4.68e-30 . . . . 16209 1 14 no REF XP_001373115 . "PREDICTED: lysine-specific demethylase 5A isoform X1 [Monodelphis domestica]" . . . . . 100.00 1689 98.08 100.00 3.44e-30 . . . . 16209 1 15 no REF XP_001914992 . "PREDICTED: LOW QUALITY PROTEIN: lysine-specific demethylase 5A isoform 1 [Equus caballus]" . . . . . 100.00 1742 98.08 100.00 3.49e-30 . . . . 16209 1 16 no REF XP_002712829 . "PREDICTED: lysine-specific demethylase 5A isoform X2 [Oryctolagus cuniculus]" . . . . . 100.00 1690 98.08 100.00 3.44e-30 . . . . 16209 1 17 no SP P29375 . "RecName: Full=Lysine-specific demethylase 5A; AltName: Full=Histone demethylase JARID1A; AltName: Full=Jumonji/ARID domain-cont" . . . . . 100.00 1690 98.08 100.00 3.24e-30 . . . . 16209 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 . SER . 16209 1 2 . VAL . 16209 1 3 . CYS . 16209 1 4 . ALA . 16209 1 5 . ALA . 16209 1 6 . GLN . 16209 1 7 . ASN . 16209 1 8 . CYS . 16209 1 9 . GLN . 16209 1 10 . ARG . 16209 1 11 . PRO . 16209 1 12 . CYS . 16209 1 13 . LYS . 16209 1 14 . ASP . 16209 1 15 . LYS . 16209 1 16 . VAL . 16209 1 17 . ASP . 16209 1 18 . TRP . 16209 1 19 . VAL . 16209 1 20 . GLN . 16209 1 21 . CYS . 16209 1 22 . ASP . 16209 1 23 . GLY . 16209 1 24 . GLY . 16209 1 25 . CYS . 16209 1 26 . ASP . 16209 1 27 . GLU . 16209 1 28 . TRP . 16209 1 29 . PHE . 16209 1 30 . HIS . 16209 1 31 . GLN . 16209 1 32 . VAL . 16209 1 33 . CYS . 16209 1 34 . VAL . 16209 1 35 . GLY . 16209 1 36 . VAL . 16209 1 37 . SER . 16209 1 38 . PRO . 16209 1 39 . GLU . 16209 1 40 . MET . 16209 1 41 . ALA . 16209 1 42 . GLU . 16209 1 43 . ASN . 16209 1 44 . GLU . 16209 1 45 . ASP . 16209 1 46 . TYR . 16209 1 47 . ILE . 16209 1 48 . CYS . 16209 1 49 . ILE . 16209 1 50 . ASN . 16209 1 51 . CYS . 16209 1 52 . ALA . 16209 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 . SER 1 1 16209 1 . VAL 2 2 16209 1 . CYS 3 3 16209 1 . ALA 4 4 16209 1 . ALA 5 5 16209 1 . GLN 6 6 16209 1 . ASN 7 7 16209 1 . CYS 8 8 16209 1 . GLN 9 9 16209 1 . ARG 10 10 16209 1 . PRO 11 11 16209 1 . CYS 12 12 16209 1 . LYS 13 13 16209 1 . ASP 14 14 16209 1 . LYS 15 15 16209 1 . VAL 16 16 16209 1 . ASP 17 17 16209 1 . TRP 18 18 16209 1 . VAL 19 19 16209 1 . GLN 20 20 16209 1 . CYS 21 21 16209 1 . ASP 22 22 16209 1 . GLY 23 23 16209 1 . GLY 24 24 16209 1 . CYS 25 25 16209 1 . ASP 26 26 16209 1 . GLU 27 27 16209 1 . TRP 28 28 16209 1 . PHE 29 29 16209 1 . HIS 30 30 16209 1 . GLN 31 31 16209 1 . VAL 32 32 16209 1 . CYS 33 33 16209 1 . VAL 34 34 16209 1 . GLY 35 35 16209 1 . VAL 36 36 16209 1 . SER 37 37 16209 1 . PRO 38 38 16209 1 . GLU 39 39 16209 1 . MET 40 40 16209 1 . ALA 41 41 16209 1 . GLU 42 42 16209 1 . ASN 43 43 16209 1 . GLU 44 44 16209 1 . ASP 45 45 16209 1 . TYR 46 46 16209 1 . ILE 47 47 16209 1 . CYS 48 48 16209 1 . ILE 49 49 16209 1 . ASN 50 50 16209 1 . CYS 51 51 16209 1 . ALA 52 52 16209 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 16209 _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 . 16209 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 16209 _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 $JARID1A_PHD_finger_3 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . JARID1A . . . . 16209 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 16209 _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 $JARID1A_PHD_finger_3 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'Rosetta 2(DE3)' . . . . . . . . . . . . . . . pRSFDuet-1 . . . . . . 16209 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 16209 _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 2008-10-15 _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 Tue Nov 18 21:04:59 2008 ; _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 16209 ZN PTFCDOFLOPIGGS-UHFFFAOYAK InChIKey InChI 1.02b 16209 ZN [Zn++] SMILES CACTVS 3.341 16209 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 16209 ZN [Zn+2] SMILES ACDLabs 10.04 16209 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 16209 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16209 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 16209 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16209 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 . 16209 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16209 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '20 mM sodium phosphate, 1 mM ZnCl2, 5 mM DTT, 90%H2O, 10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'JARID1A PHD finger 3' '[U-100% 13C; U-100% 15N]' . . 1 $JARID1A_PHD_finger_3 . . 0.2-0.5 . . mM . . . . 16209 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 16209 1 3 ZnCl2 'natural abundance' . . . . . . 1 . . mM . . . . 16209 1 4 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 16209 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16209 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16209 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16209 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '10 mM MOPS, 1 mM ZnCl2, 5 mM DTT, 90%H2O, 10% D2O, 200 mM NaCl, 12 mg/ml of bacteriophage Pf1' _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 'JARID1A PHD finger 3' '[U-100% 15N]' . . 1 $JARID1A_PHD_finger_3 . . 0.2-0.5 . . mM . . . . 16209 2 2 MOPS 'natural abundance' . . . . . . 10 . . mM . . . . 16209 2 3 ZnCl2 'natural abundance' . . . . . . 1 . . mM . . . . 16209 2 4 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 16209 2 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16209 2 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16209 2 7 NaCl 'natural abundance' . . . . . . 200 . . mM . . . . 16209 2 8 'bacteriophage Pf1' 'natural abundance' . . . . . . 12 . . mg/ml . . . . 16209 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 16209 _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' 20 . mM 16209 1 pH 7.0 . pH 16209 1 pressure 1 . atm 16209 1 temperature 293.2 . K 16209 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 16209 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 200 . mM 16209 2 pH 7.0 . pH 16209 2 pressure 1 . atm 16209 2 temperature 298.2 . K 16209 2 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 16209 _Software.ID 1 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger A. T. et.al.' . . 16209 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16209 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16209 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 16209 _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 DMX . 800 . . . 16209 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 16209 _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 1H,15N-HSQC no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16209 1 2 1H,13C-HSQC no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16209 1 3 HNCACB no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16209 1 4 HBHACONH no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16209 1 5 CBCACONH no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16209 1 6 '2D 1H, 1H-NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16209 1 7 HCCHTOCSY no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16209 1 8 '15N-EDITED 1H,1H-NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16209 1 9 '13C-EDITED 1H,1H-NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16209 1 10 '15N IPAP HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16209 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 16209 _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 . indirect 0.251449530 . . . . . . . . . 16209 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16209 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 16209 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 16209 _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 1H,15N-HSQC . . . 16209 1 3 HNCACB . . . 16209 1 5 CBCACONH . . . 16209 1 7 HCCHTOCSY . . . 16209 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 2 2 VAL H H 1 8.398 0.05 . 1 . . . . 2 V H . 16209 1 2 . 1 1 2 2 VAL HA H 1 5.045 0.05 . 1 . . . . 2 V HA . 16209 1 3 . 1 1 2 2 VAL HB H 1 2.093 0.05 . 1 . . . . 2 V HB . 16209 1 4 . 1 1 2 2 VAL HG11 H 1 1.086 0.05 . 2 . . . . 2 V QG1 . 16209 1 5 . 1 1 2 2 VAL HG12 H 1 1.086 0.05 . 2 . . . . 2 V QG1 . 16209 1 6 . 1 1 2 2 VAL HG13 H 1 1.086 0.05 . 2 . . . . 2 V QG1 . 16209 1 7 . 1 1 2 2 VAL HG21 H 1 0.991 0.05 . 2 . . . . 2 V QG2 . 16209 1 8 . 1 1 2 2 VAL HG22 H 1 0.991 0.05 . 2 . . . . 2 V QG2 . 16209 1 9 . 1 1 2 2 VAL HG23 H 1 0.991 0.05 . 2 . . . . 2 V QG2 . 16209 1 10 . 1 1 2 2 VAL C C 13 175.547 0.15 . 1 . . . . 2 V C . 16209 1 11 . 1 1 2 2 VAL CA C 13 60.781 0.15 . 1 . . . . 2 V CA . 16209 1 12 . 1 1 2 2 VAL CB C 13 34.251 0.15 . 1 . . . . 2 V CB . 16209 1 13 . 1 1 2 2 VAL CG1 C 13 21.321 0.15 . 2 . . . . 2 V CG1 . 16209 1 14 . 1 1 2 2 VAL CG2 C 13 20.453 0.15 . 2 . . . . 2 V CG2 . 16209 1 15 . 1 1 3 3 CYS H H 1 9.217 0.05 . 1 . . . . 3 C H . 16209 1 16 . 1 1 3 3 CYS HA H 1 5.017 0.05 . 1 . . . . 3 C HA . 16209 1 17 . 1 1 3 3 CYS HB2 H 1 1.594 0.05 . 2 . . . . 3 C HB2 . 16209 1 18 . 1 1 3 3 CYS HB3 H 1 2.855 0.05 . 2 . . . . 3 C HB3 . 16209 1 19 . 1 1 3 3 CYS C C 13 174.515 0.15 . 1 . . . . 3 C C . 16209 1 20 . 1 1 3 3 CYS CA C 13 57.354 0.15 . 1 . . . . 3 C CA . 16209 1 21 . 1 1 3 3 CYS CB C 13 31.812 0.15 . 1 . . . . 3 C CB . 16209 1 22 . 1 1 3 3 CYS N N 15 128.514 0.15 . 1 . . . . 3 C N . 16209 1 23 . 1 1 4 4 ALA H H 1 7.577 0.05 . 1 . . . . 4 A H . 16209 1 24 . 1 1 4 4 ALA HA H 1 4.294 0.05 . 1 . . . . 4 A HA . 16209 1 25 . 1 1 4 4 ALA HB1 H 1 0.891 0.05 . 1 . . . . 4 A QB . 16209 1 26 . 1 1 4 4 ALA HB2 H 1 0.891 0.05 . 1 . . . . 4 A QB . 16209 1 27 . 1 1 4 4 ALA HB3 H 1 0.891 0.05 . 1 . . . . 4 A QB . 16209 1 28 . 1 1 4 4 ALA C C 13 177.618 0.15 . 1 . . . . 4 A C . 16209 1 29 . 1 1 4 4 ALA CA C 13 52.672 0.15 . 1 . . . . 4 A CA . 16209 1 30 . 1 1 4 4 ALA CB C 13 18.970 0.15 . 1 . . . . 4 A CB . 16209 1 31 . 1 1 4 4 ALA N N 15 121.274 0.15 . 1 . . . . 4 A N . 16209 1 32 . 1 1 5 5 ALA H H 1 9.064 0.05 . 1 . . . . 5 A H . 16209 1 33 . 1 1 5 5 ALA HA H 1 4.553 0.05 . 1 . . . . 5 A HA . 16209 1 34 . 1 1 5 5 ALA HB1 H 1 1.568 0.05 . 1 . . . . 5 A QB . 16209 1 35 . 1 1 5 5 ALA HB2 H 1 1.568 0.05 . 1 . . . . 5 A QB . 16209 1 36 . 1 1 5 5 ALA HB3 H 1 1.568 0.05 . 1 . . . . 5 A QB . 16209 1 37 . 1 1 5 5 ALA C C 13 177.906 0.15 . 1 . . . . 5 A C . 16209 1 38 . 1 1 5 5 ALA CA C 13 53.048 0.15 . 1 . . . . 5 A CA . 16209 1 39 . 1 1 5 5 ALA CB C 13 19.508 0.15 . 1 . . . . 5 A CB . 16209 1 40 . 1 1 5 5 ALA N N 15 125.546 0.15 . 1 . . . . 5 A N . 16209 1 41 . 1 1 6 6 GLN H H 1 9.013 0.05 . 1 . . . . 6 Q H . 16209 1 42 . 1 1 6 6 GLN HA H 1 4.099 0.05 . 1 . . . . 6 Q HA . 16209 1 43 . 1 1 6 6 GLN HB2 H 1 2.102 0.05 . 2 . . . . 6 Q HB2 . 16209 1 44 . 1 1 6 6 GLN HB3 H 1 2.147 0.05 . 2 . . . . 6 Q HB3 . 16209 1 45 . 1 1 6 6 GLN HE21 H 1 7.694 0.05 . 2 . . . . 6 Q HE21 . 16209 1 46 . 1 1 6 6 GLN HE22 H 1 6.950 0.05 . 2 . . . . 6 Q HE22 . 16209 1 47 . 1 1 6 6 GLN HG2 H 1 2.491 0.05 . 2 . . . . 6 Q HG2 . 16209 1 48 . 1 1 6 6 GLN C C 13 176.725 0.15 . 1 . . . . 6 Q C . 16209 1 49 . 1 1 6 6 GLN CA C 13 58.528 0.15 . 1 . . . . 6 Q CA . 16209 1 50 . 1 1 6 6 GLN CB C 13 28.394 0.15 . 1 . . . . 6 Q CB . 16209 1 51 . 1 1 6 6 GLN CG C 13 34.031 0.15 . 1 . . . . 6 Q CG . 16209 1 52 . 1 1 6 6 GLN N N 15 123.087 0.15 . 1 . . . . 6 Q N . 16209 1 53 . 1 1 6 6 GLN NE2 N 15 112.739 0.15 . 1 . . . . 6 Q NE2 . 16209 1 54 . 1 1 7 7 ASN H H 1 8.406 0.05 . 1 . . . . 7 N H . 16209 1 55 . 1 1 7 7 ASN HA H 1 4.883 0.05 . 1 . . . . 7 N HA . 16209 1 56 . 1 1 7 7 ASN HB2 H 1 2.780 0.05 . 1 . . . . 7 N HB2 . 16209 1 57 . 1 1 7 7 ASN HD21 H 1 7.639 0.05 . 2 . . . . 7 N HD21 . 16209 1 58 . 1 1 7 7 ASN HD22 H 1 6.944 0.05 . 2 . . . . 7 N HD22 . 16209 1 59 . 1 1 7 7 ASN C C 13 173.875 0.15 . 1 . . . . 7 N C . 16209 1 60 . 1 1 7 7 ASN CA C 13 51.765 0.15 . 1 . . . . 7 N CA . 16209 1 61 . 1 1 7 7 ASN CB C 13 37.899 0.15 . 1 . . . . 7 N CB . 16209 1 62 . 1 1 7 7 ASN N N 15 115.683 0.15 . 1 . . . . 7 N N . 16209 1 63 . 1 1 7 7 ASN ND2 N 15 112.612 0.15 . 1 . . . . 7 N ND2 . 16209 1 64 . 1 1 8 8 CYS H H 1 7.743 0.05 . 1 . . . . 8 C H . 16209 1 65 . 1 1 8 8 CYS HA H 1 4.975 0.05 . 1 . . . . 8 C HA . 16209 1 66 . 1 1 8 8 CYS HB2 H 1 2.900 0.05 . 2 . . . . 8 C HB2 . 16209 1 67 . 1 1 8 8 CYS HB3 H 1 3.407 0.05 . 2 . . . . 8 C HB3 . 16209 1 68 . 1 1 8 8 CYS C C 13 177.334 0.15 . 1 . . . . 8 C C . 16209 1 69 . 1 1 8 8 CYS CA C 13 59.497 0.15 . 1 . . . . 8 C CA . 16209 1 70 . 1 1 8 8 CYS CB C 13 29.111 0.15 . 1 . . . . 8 C CB . 16209 1 71 . 1 1 8 8 CYS N N 15 122.794 0.15 . 1 . . . . 8 C N . 16209 1 72 . 1 1 9 9 GLN H H 1 9.862 0.05 . 1 . . . . 9 Q H . 16209 1 73 . 1 1 9 9 GLN HA H 1 4.190 0.05 . 1 . . . . 9 Q HA . 16209 1 74 . 1 1 9 9 GLN HB2 H 1 1.817 0.05 . 2 . . . . 9 Q HB2 . 16209 1 75 . 1 1 9 9 GLN HB3 H 1 2.300 0.05 . 2 . . . . 9 Q HB3 . 16209 1 76 . 1 1 9 9 GLN HE21 H 1 6.654 0.05 . 2 . . . . 9 Q HE21 . 16209 1 77 . 1 1 9 9 GLN HE22 H 1 7.576 0.05 . 2 . . . . 9 Q HE22 . 16209 1 78 . 1 1 9 9 GLN HG2 H 1 2.548 0.05 . 2 . . . . 9 Q HG2 . 16209 1 79 . 1 1 9 9 GLN HG3 H 1 2.588 0.05 . 2 . . . . 9 Q HG3 . 16209 1 80 . 1 1 9 9 GLN C C 13 175.014 0.15 . 1 . . . . 9 Q C . 16209 1 81 . 1 1 9 9 GLN CA C 13 56.768 0.15 . 1 . . . . 9 Q CA . 16209 1 82 . 1 1 9 9 GLN CB C 13 28.755 0.15 . 1 . . . . 9 Q CB . 16209 1 83 . 1 1 9 9 GLN CG C 13 34.244 0.15 . 1 . . . . 9 Q CG . 16209 1 84 . 1 1 9 9 GLN N N 15 133.013 0.15 . 1 . . . . 9 Q N . 16209 1 85 . 1 1 9 9 GLN NE2 N 15 111.928 0.15 . 1 . . . . 9 Q NE2 . 16209 1 86 . 1 1 10 10 ARG H H 1 10.074 0.05 . 1 . . . . 10 R H . 16209 1 87 . 1 1 10 10 ARG HA H 1 4.152 0.05 . 1 . . . . 10 R HA . 16209 1 88 . 1 1 10 10 ARG HB2 H 1 1.689 0.05 . 2 . . . . 10 R HB2 . 16209 1 89 . 1 1 10 10 ARG HB3 H 1 1.938 0.05 . 2 . . . . 10 R HB3 . 16209 1 90 . 1 1 10 10 ARG HD2 H 1 3.197 0.05 . 2 . . . . 10 R HD2 . 16209 1 91 . 1 1 10 10 ARG HG2 H 1 1.651 0.05 . 2 . . . . 10 R HG2 . 16209 1 92 . 1 1 10 10 ARG HG3 H 1 1.613 0.05 . 2 . . . . 10 R HG3 . 16209 1 93 . 1 1 10 10 ARG CA C 13 55.345 0.15 . 1 . . . . 10 R CA . 16209 1 94 . 1 1 10 10 ARG CB C 13 27.843 0.15 . 1 . . . . 10 R CB . 16209 1 95 . 1 1 10 10 ARG CD C 13 43.823 0.15 . 1 . . . . 10 R CD . 16209 1 96 . 1 1 10 10 ARG CG C 13 27.917 0.15 . 1 . . . . 10 R CG . 16209 1 97 . 1 1 10 10 ARG N N 15 122.014 0.15 . 1 . . . . 10 R N . 16209 1 98 . 1 1 11 11 PRO HA H 1 4.278 0.05 . 1 . . . . 11 P HA . 16209 1 99 . 1 1 11 11 PRO HB2 H 1 1.628 0.05 . 2 . . . . 11 P HB2 . 16209 1 100 . 1 1 11 11 PRO HB3 H 1 1.933 0.05 . 2 . . . . 11 P HB3 . 16209 1 101 . 1 1 11 11 PRO HD2 H 1 2.923 0.05 . 2 . . . . 11 P HD2 . 16209 1 102 . 1 1 11 11 PRO HG2 H 1 0.984 0.05 . 2 . . . . 11 P HG2 . 16209 1 103 . 1 1 11 11 PRO HG3 H 1 0.942 0.05 . 2 . . . . 11 P HG3 . 16209 1 104 . 1 1 11 11 PRO C C 13 177.028 0.15 . 1 . . . . 11 P C . 16209 1 105 . 1 1 11 11 PRO CA C 13 62.703 0.15 . 1 . . . . 11 P CA . 16209 1 106 . 1 1 11 11 PRO CB C 13 31.618 0.15 . 1 . . . . 11 P CB . 16209 1 107 . 1 1 11 11 PRO CD C 13 51.397 0.15 . 1 . . . . 11 P CD . 16209 1 108 . 1 1 11 11 PRO CG C 13 26.803 0.15 . 1 . . . . 11 P CG . 16209 1 109 . 1 1 12 12 CYS H H 1 8.488 0.05 . 1 . . . . 12 C H . 16209 1 110 . 1 1 12 12 CYS HA H 1 4.519 0.05 . 1 . . . . 12 C HA . 16209 1 111 . 1 1 12 12 CYS HB2 H 1 2.900 0.05 . 2 . . . . 12 C HB2 . 16209 1 112 . 1 1 12 12 CYS HB3 H 1 2.963 0.05 . 2 . . . . 12 C HB3 . 16209 1 113 . 1 1 12 12 CYS C C 13 174.690 0.15 . 1 . . . . 12 C C . 16209 1 114 . 1 1 12 12 CYS CA C 13 58.146 0.15 . 1 . . . . 12 C CA . 16209 1 115 . 1 1 12 12 CYS CB C 13 28.174 0.15 . 1 . . . . 12 C CB . 16209 1 116 . 1 1 12 12 CYS N N 15 118.868 0.15 . 1 . . . . 12 C N . 16209 1 117 . 1 1 13 13 LYS H H 1 7.827 0.05 . 1 . . . . 13 K H . 16209 1 118 . 1 1 13 13 LYS HA H 1 4.231 0.05 . 1 . . . . 13 K HA . 16209 1 119 . 1 1 13 13 LYS HB2 H 1 1.762 0.05 . 2 . . . . 13 K HB2 . 16209 1 120 . 1 1 13 13 LYS HB3 H 1 1.860 0.05 . 2 . . . . 13 K HB3 . 16209 1 121 . 1 1 13 13 LYS HD2 H 1 1.694 0.05 . 2 . . . . 13 K HD2 . 16209 1 122 . 1 1 13 13 LYS HE2 H 1 3.004 0.05 . 2 . . . . 13 K HE2 . 16209 1 123 . 1 1 13 13 LYS HG2 H 1 1.420 0.05 . 2 . . . . 13 K HG2 . 16209 1 124 . 1 1 13 13 LYS C C 13 175.756 0.15 . 1 . . . . 13 K C . 16209 1 125 . 1 1 13 13 LYS CA C 13 56.836 0.15 . 1 . . . . 13 K CA . 16209 1 126 . 1 1 13 13 LYS CB C 13 33.502 0.15 . 1 . . . . 13 K CB . 16209 1 127 . 1 1 13 13 LYS CD C 13 29.218 0.15 . 1 . . . . 13 K CD . 16209 1 128 . 1 1 13 13 LYS CE C 13 42.186 0.15 . 1 . . . . 13 K CE . 16209 1 129 . 1 1 13 13 LYS CG C 13 24.738 0.15 . 1 . . . . 13 K CG . 16209 1 130 . 1 1 13 13 LYS N N 15 122.032 0.15 . 1 . . . . 13 K N . 16209 1 131 . 1 1 14 14 ASP H H 1 8.348 0.05 . 1 . . . . 14 D H . 16209 1 132 . 1 1 14 14 ASP HA H 1 4.429 0.05 . 1 . . . . 14 D HA . 16209 1 133 . 1 1 14 14 ASP HB2 H 1 2.673 0.05 . 2 . . . . 14 D HB2 . 16209 1 134 . 1 1 14 14 ASP HB3 H 1 2.709 0.05 . 2 . . . . 14 D HB3 . 16209 1 135 . 1 1 14 14 ASP C C 13 176.011 0.15 . 1 . . . . 14 D C . 16209 1 136 . 1 1 14 14 ASP CA C 13 55.877 0.15 . 1 . . . . 14 D CA . 16209 1 137 . 1 1 14 14 ASP CB C 13 40.879 0.15 . 1 . . . . 14 D CB . 16209 1 138 . 1 1 14 14 ASP N N 15 119.433 0.15 . 1 . . . . 14 D N . 16209 1 139 . 1 1 15 15 LYS H H 1 7.898 0.05 . 1 . . . . 15 K H . 16209 1 140 . 1 1 15 15 LYS HA H 1 4.448 0.05 . 1 . . . . 15 K HA . 16209 1 141 . 1 1 15 15 LYS HB2 H 1 1.647 0.05 . 2 . . . . 15 K HB2 . 16209 1 142 . 1 1 15 15 LYS HB3 H 1 1.855 0.05 . 2 . . . . 15 K HB3 . 16209 1 143 . 1 1 15 15 LYS HE2 H 1 2.982 0.05 . 2 . . . . 15 K HE2 . 16209 1 144 . 1 1 15 15 LYS HG2 H 1 1.352 0.05 . 2 . . . . 15 K HG2 . 16209 1 145 . 1 1 15 15 LYS HG3 H 1 1.303 0.05 . 2 . . . . 15 K HG3 . 16209 1 146 . 1 1 15 15 LYS C C 13 175.094 0.15 . 1 . . . . 15 K C . 16209 1 147 . 1 1 15 15 LYS CA C 13 55.647 0.15 . 1 . . . . 15 K CA . 16209 1 148 . 1 1 15 15 LYS CB C 13 32.563 0.15 . 1 . . . . 15 K CB . 16209 1 149 . 1 1 15 15 LYS CE C 13 42.211 0.15 . 1 . . . . 15 K CE . 16209 1 150 . 1 1 15 15 LYS CG C 13 24.771 0.15 . 1 . . . . 15 K CG . 16209 1 151 . 1 1 15 15 LYS N N 15 119.751 0.15 . 1 . . . . 15 K N . 16209 1 152 . 1 1 16 16 VAL H H 1 7.977 0.05 . 1 . . . . 16 V H . 16209 1 153 . 1 1 16 16 VAL HA H 1 3.990 0.05 . 1 . . . . 16 V HA . 16209 1 154 . 1 1 16 16 VAL HB H 1 1.937 0.05 . 1 . . . . 16 V HB . 16209 1 155 . 1 1 16 16 VAL HG11 H 1 0.627 0.05 . 2 . . . . 16 V QG1 . 16209 1 156 . 1 1 16 16 VAL HG12 H 1 0.627 0.05 . 2 . . . . 16 V QG1 . 16209 1 157 . 1 1 16 16 VAL HG13 H 1 0.627 0.05 . 2 . . . . 16 V QG1 . 16209 1 158 . 1 1 16 16 VAL HG21 H 1 0.563 0.05 . 2 . . . . 16 V QG2 . 16209 1 159 . 1 1 16 16 VAL HG22 H 1 0.563 0.05 . 2 . . . . 16 V QG2 . 16209 1 160 . 1 1 16 16 VAL HG23 H 1 0.563 0.05 . 2 . . . . 16 V QG2 . 16209 1 161 . 1 1 16 16 VAL C C 13 173.871 0.15 . 1 . . . . 16 V C . 16209 1 162 . 1 1 16 16 VAL CA C 13 61.261 0.15 . 1 . . . . 16 V CA . 16209 1 163 . 1 1 16 16 VAL CB C 13 33.377 0.15 . 1 . . . . 16 V CB . 16209 1 164 . 1 1 16 16 VAL CG1 C 13 20.947 0.15 . 2 . . . . 16 V CG1 . 16209 1 165 . 1 1 16 16 VAL CG2 C 13 21.787 0.15 . 2 . . . . 16 V CG2 . 16209 1 166 . 1 1 16 16 VAL N N 15 122.186 0.15 . 1 . . . . 16 V N . 16209 1 167 . 1 1 17 17 ASP H H 1 7.749 0.05 . 1 . . . . 17 D H . 16209 1 168 . 1 1 17 17 ASP HA H 1 5.082 0.05 . 1 . . . . 17 D HA . 16209 1 169 . 1 1 17 17 ASP HB2 H 1 2.741 0.05 . 2 . . . . 17 D HB2 . 16209 1 170 . 1 1 17 17 ASP HB3 H 1 2.354 0.05 . 2 . . . . 17 D HB3 . 16209 1 171 . 1 1 17 17 ASP C C 13 176.746 0.15 . 1 . . . . 17 D C . 16209 1 172 . 1 1 17 17 ASP CA C 13 54.120 0.15 . 1 . . . . 17 D CA . 16209 1 173 . 1 1 17 17 ASP CB C 13 42.721 0.15 . 1 . . . . 17 D CB . 16209 1 174 . 1 1 17 17 ASP N N 15 122.699 0.15 . 1 . . . . 17 D N . 16209 1 175 . 1 1 18 18 TRP H H 1 9.513 0.05 . 1 . . . . 18 W H . 16209 1 176 . 1 1 18 18 TRP HA H 1 5.604 0.05 . 1 . . . . 18 W HA . 16209 1 177 . 1 1 18 18 TRP HB2 H 1 3.181 0.05 . 2 . . . . 18 W HB2 . 16209 1 178 . 1 1 18 18 TRP HB3 H 1 3.698 0.05 . 2 . . . . 18 W HB3 . 16209 1 179 . 1 1 18 18 TRP HD1 H 1 7.375 0.05 . 1 . . . . 18 W HD1 . 16209 1 180 . 1 1 18 18 TRP HE1 H 1 10.211 0.05 . 1 . . . . 18 W HE1 . 16209 1 181 . 1 1 18 18 TRP HE3 H 1 7.545 0.05 . 1 . . . . 18 W HE3 . 16209 1 182 . 1 1 18 18 TRP HH2 H 1 6.763 0.05 . 1 . . . . 18 W HH2 . 16209 1 183 . 1 1 18 18 TRP HZ2 H 1 7.404 0.05 . 1 . . . . 18 W HZ2 . 16209 1 184 . 1 1 18 18 TRP HZ3 H 1 6.433 0.05 . 1 . . . . 18 W HZ3 . 16209 1 185 . 1 1 18 18 TRP C C 13 176.365 0.15 . 1 . . . . 18 W C . 16209 1 186 . 1 1 18 18 TRP CA C 13 57.700 0.15 . 1 . . . . 18 W CA . 16209 1 187 . 1 1 18 18 TRP CB C 13 34.107 0.15 . 1 . . . . 18 W CB . 16209 1 188 . 1 1 18 18 TRP CD1 C 13 128.371 0.15 . 1 . . . . 18 W CD1 . 16209 1 189 . 1 1 18 18 TRP CE3 C 13 120.260 0.15 . 1 . . . . 18 W CE3 . 16209 1 190 . 1 1 18 18 TRP CH2 C 13 124.251 0.15 . 1 . . . . 18 W CH2 . 16209 1 191 . 1 1 18 18 TRP CZ2 C 13 114.322 0.15 . 1 . . . . 18 W CZ2 . 16209 1 192 . 1 1 18 18 TRP CZ3 C 13 121.498 0.15 . 1 . . . . 18 W CZ3 . 16209 1 193 . 1 1 18 18 TRP N N 15 123.857 0.15 . 1 . . . . 18 W N . 16209 1 194 . 1 1 18 18 TRP NE1 N 15 130.620 0.15 . 1 . . . . 18 W NE1 . 16209 1 195 . 1 1 19 19 VAL H H 1 10.238 0.05 . 1 . . . . 19 V H . 16209 1 196 . 1 1 19 19 VAL HA H 1 4.670 0.05 . 1 . . . . 19 V HA . 16209 1 197 . 1 1 19 19 VAL HB H 1 1.898 0.05 . 1 . . . . 19 V HB . 16209 1 198 . 1 1 19 19 VAL HG11 H 1 0.874 0.05 . 2 . . . . 19 V QG1 . 16209 1 199 . 1 1 19 19 VAL HG12 H 1 0.874 0.05 . 2 . . . . 19 V QG1 . 16209 1 200 . 1 1 19 19 VAL HG13 H 1 0.874 0.05 . 2 . . . . 19 V QG1 . 16209 1 201 . 1 1 19 19 VAL HG21 H 1 0.516 0.05 . 2 . . . . 19 V QG2 . 16209 1 202 . 1 1 19 19 VAL HG22 H 1 0.516 0.05 . 2 . . . . 19 V QG2 . 16209 1 203 . 1 1 19 19 VAL HG23 H 1 0.516 0.05 . 2 . . . . 19 V QG2 . 16209 1 204 . 1 1 19 19 VAL CA C 13 61.089 0.15 . 1 . . . . 19 V CA . 16209 1 205 . 1 1 19 19 VAL CB C 13 35.518 0.15 . 1 . . . . 19 V CB . 16209 1 206 . 1 1 19 19 VAL CG1 C 13 22.326 0.15 . 2 . . . . 19 V CG1 . 16209 1 207 . 1 1 19 19 VAL CG2 C 13 19.585 0.15 . 2 . . . . 19 V CG2 . 16209 1 208 . 1 1 19 19 VAL N N 15 121.049 0.15 . 1 . . . . 19 V N . 16209 1 209 . 1 1 20 20 GLN H H 1 8.584 0.05 . 1 . . . . 20 Q H . 16209 1 210 . 1 1 20 20 GLN HA H 1 4.635 0.05 . 1 . . . . 20 Q HA . 16209 1 211 . 1 1 20 20 GLN HB2 H 1 1.183 0.05 . 2 . . . . 20 Q HB2 . 16209 1 212 . 1 1 20 20 GLN HB3 H 1 -0.783 0.05 . 2 . . . . 20 Q HB3 . 16209 1 213 . 1 1 20 20 GLN HE21 H 1 6.608 0.05 . 2 . . . . 20 Q HE21 . 16209 1 214 . 1 1 20 20 GLN HE22 H 1 6.952 0.05 . 2 . . . . 20 Q HE22 . 16209 1 215 . 1 1 20 20 GLN HG2 H 1 0.637 0.05 . 2 . . . . 20 Q HG2 . 16209 1 216 . 1 1 20 20 GLN HG3 H 1 1.988 0.05 . 2 . . . . 20 Q HG3 . 16209 1 217 . 1 1 20 20 GLN C C 13 175.662 0.15 . 1 . . . . 20 Q C . 16209 1 218 . 1 1 20 20 GLN CA C 13 53.063 0.15 . 1 . . . . 20 Q CA . 16209 1 219 . 1 1 20 20 GLN CB C 13 29.098 0.15 . 1 . . . . 20 Q CB . 16209 1 220 . 1 1 20 20 GLN CG C 13 32.703 0.15 . 1 . . . . 20 Q CG . 16209 1 221 . 1 1 20 20 GLN N N 15 130.340 0.15 . 1 . . . . 20 Q N . 16209 1 222 . 1 1 20 20 GLN NE2 N 15 109.906 0.15 . 1 . . . . 20 Q NE2 . 16209 1 223 . 1 1 21 21 CYS H H 1 8.740 0.05 . 1 . . . . 21 C H . 16209 1 224 . 1 1 21 21 CYS HA H 1 4.588 0.05 . 1 . . . . 21 C HA . 16209 1 225 . 1 1 21 21 CYS HB2 H 1 3.475 0.05 . 2 . . . . 21 C HB2 . 16209 1 226 . 1 1 21 21 CYS HB3 H 1 3.085 0.05 . 2 . . . . 21 C HB3 . 16209 1 227 . 1 1 21 21 CYS CA C 13 60.617 0.15 . 1 . . . . 21 C CA . 16209 1 228 . 1 1 21 21 CYS CB C 13 31.913 0.15 . 1 . . . . 21 C CB . 16209 1 229 . 1 1 21 21 CYS N N 15 126.319 0.15 . 1 . . . . 21 C N . 16209 1 230 . 1 1 22 22 ASP H H 1 9.742 0.05 . 1 . . . . 22 D H . 16209 1 231 . 1 1 22 22 ASP HA H 1 5.079 0.05 . 1 . . . . 22 D HA . 16209 1 232 . 1 1 22 22 ASP HB2 H 1 2.413 0.05 . 2 . . . . 22 D HB2 . 16209 1 233 . 1 1 22 22 ASP HB3 H 1 2.840 0.05 . 2 . . . . 22 D HB3 . 16209 1 234 . 1 1 22 22 ASP C C 13 178.015 0.15 . 1 . . . . 22 D C . 16209 1 235 . 1 1 22 22 ASP CA C 13 55.185 0.15 . 1 . . . . 22 D CA . 16209 1 236 . 1 1 22 22 ASP CB C 13 42.664 0.15 . 1 . . . . 22 D CB . 16209 1 237 . 1 1 22 22 ASP N N 15 130.603 0.15 . 1 . . . . 22 D N . 16209 1 238 . 1 1 23 23 GLY H H 1 10.762 0.05 . 1 . . . . 23 G H . 16209 1 239 . 1 1 23 23 GLY HA2 H 1 4.156 0.05 . 2 . . . . 23 G HA2 . 16209 1 240 . 1 1 23 23 GLY HA3 H 1 3.536 0.05 . 2 . . . . 23 G HA3 . 16209 1 241 . 1 1 23 23 GLY C C 13 173.898 0.15 . 1 . . . . 23 G C . 16209 1 242 . 1 1 23 23 GLY CA C 13 45.351 0.15 . 1 . . . . 23 G CA . 16209 1 243 . 1 1 23 23 GLY N N 15 116.158 0.15 . 1 . . . . 23 G N . 16209 1 244 . 1 1 24 24 GLY H H 1 8.904 0.05 . 1 . . . . 24 G H . 16209 1 245 . 1 1 24 24 GLY HA2 H 1 3.499 0.05 . 2 . . . . 24 G HA2 . 16209 1 246 . 1 1 24 24 GLY HA3 H 1 4.740 0.05 . 2 . . . . 24 G HA3 . 16209 1 247 . 1 1 24 24 GLY C C 13 175.291 0.15 . 1 . . . . 24 G C . 16209 1 248 . 1 1 24 24 GLY CA C 13 45.209 0.15 . 1 . . . . 24 G CA . 16209 1 249 . 1 1 24 24 GLY N N 15 109.769 0.15 . 1 . . . . 24 G N . 16209 1 250 . 1 1 25 25 CYS H H 1 7.639 0.05 . 1 . . . . 25 C H . 16209 1 251 . 1 1 25 25 CYS HA H 1 4.465 0.05 . 1 . . . . 25 C HA . 16209 1 252 . 1 1 25 25 CYS HB2 H 1 3.230 0.05 . 2 . . . . 25 C HB2 . 16209 1 253 . 1 1 25 25 CYS HB3 H 1 2.676 0.05 . 2 . . . . 25 C HB3 . 16209 1 254 . 1 1 25 25 CYS C C 13 175.738 0.15 . 1 . . . . 25 C C . 16209 1 255 . 1 1 25 25 CYS CA C 13 60.097 0.15 . 1 . . . . 25 C CA . 16209 1 256 . 1 1 25 25 CYS CB C 13 30.248 0.15 . 1 . . . . 25 C CB . 16209 1 257 . 1 1 25 25 CYS N N 15 119.776 0.15 . 1 . . . . 25 C N . 16209 1 258 . 1 1 26 26 ASP H H 1 8.209 0.05 . 1 . . . . 26 D H . 16209 1 259 . 1 1 26 26 ASP HA H 1 4.283 0.05 . 1 . . . . 26 D HA . 16209 1 260 . 1 1 26 26 ASP HB2 H 1 2.937 0.05 . 2 . . . . 26 D HB2 . 16209 1 261 . 1 1 26 26 ASP C C 13 175.280 0.15 . 1 . . . . 26 D C . 16209 1 262 . 1 1 26 26 ASP CA C 13 56.107 0.15 . 1 . . . . 26 D CA . 16209 1 263 . 1 1 26 26 ASP CB C 13 39.958 0.15 . 1 . . . . 26 D CB . 16209 1 264 . 1 1 26 26 ASP N N 15 117.501 0.15 . 1 . . . . 26 D N . 16209 1 265 . 1 1 27 27 GLU H H 1 9.023 0.05 . 1 . . . . 27 E H . 16209 1 266 . 1 1 27 27 GLU HA H 1 4.372 0.05 . 1 . . . . 27 E HA . 16209 1 267 . 1 1 27 27 GLU HB2 H 1 1.624 0.05 . 2 . . . . 27 E HB2 . 16209 1 268 . 1 1 27 27 GLU HB3 H 1 2.365 0.05 . 2 . . . . 27 E HB3 . 16209 1 269 . 1 1 27 27 GLU HG2 H 1 2.209 0.05 . 2 . . . . 27 E HG2 . 16209 1 270 . 1 1 27 27 GLU HG3 H 1 2.450 0.05 . 2 . . . . 27 E HG3 . 16209 1 271 . 1 1 27 27 GLU C C 13 174.686 0.15 . 1 . . . . 27 E C . 16209 1 272 . 1 1 27 27 GLU CA C 13 58.185 0.15 . 1 . . . . 27 E CA . 16209 1 273 . 1 1 27 27 GLU CB C 13 30.552 0.15 . 1 . . . . 27 E CB . 16209 1 274 . 1 1 27 27 GLU CG C 13 37.165 0.15 . 1 . . . . 27 E CG . 16209 1 275 . 1 1 27 27 GLU N N 15 123.133 0.15 . 1 . . . . 27 E N . 16209 1 276 . 1 1 28 28 TRP H H 1 8.452 0.05 . 1 . . . . 28 W H . 16209 1 277 . 1 1 28 28 TRP HA H 1 4.967 0.05 . 1 . . . . 28 W HA . 16209 1 278 . 1 1 28 28 TRP HB2 H 1 2.847 0.05 . 1 . . . . 28 W HB2 . 16209 1 279 . 1 1 28 28 TRP HB3 H 1 3.218 0.05 . 1 . . . . 28 W HB3 . 16209 1 280 . 1 1 28 28 TRP HD1 H 1 7.256 0.05 . 1 . . . . 28 W HD1 . 16209 1 281 . 1 1 28 28 TRP HE1 H 1 10.020 0.05 . 1 . . . . 28 W HE1 . 16209 1 282 . 1 1 28 28 TRP HE3 H 1 7.450 0.05 . 1 . . . . 28 W HE3 . 16209 1 283 . 1 1 28 28 TRP HH2 H 1 7.087 0.05 . 1 . . . . 28 W HH2 . 16209 1 284 . 1 1 28 28 TRP HZ2 H 1 7.271 0.05 . 1 . . . . 28 W HZ2 . 16209 1 285 . 1 1 28 28 TRP HZ3 H 1 6.894 0.05 . 1 . . . . 28 W HZ3 . 16209 1 286 . 1 1 28 28 TRP C C 13 175.501 0.15 . 1 . . . . 28 W C . 16209 1 287 . 1 1 28 28 TRP CA C 13 57.211 0.15 . 1 . . . . 28 W CA . 16209 1 288 . 1 1 28 28 TRP CB C 13 31.524 0.15 . 1 . . . . 28 W CB . 16209 1 289 . 1 1 28 28 TRP CD1 C 13 127.331 0.15 . 1 . . . . 28 W CD1 . 16209 1 290 . 1 1 28 28 TRP CE3 C 13 119.211 0.15 . 1 . . . . 28 W CE3 . 16209 1 291 . 1 1 28 28 TRP CH2 C 13 124.539 0.15 . 1 . . . . 28 W CH2 . 16209 1 292 . 1 1 28 28 TRP CZ2 C 13 115.251 0.15 . 1 . . . . 28 W CZ2 . 16209 1 293 . 1 1 28 28 TRP CZ3 C 13 121.619 0.15 . 1 . . . . 28 W CZ3 . 16209 1 294 . 1 1 28 28 TRP N N 15 118.126 0.15 . 1 . . . . 28 W N . 16209 1 295 . 1 1 28 28 TRP NE1 N 15 129.956 0.15 . 1 . . . . 28 W NE1 . 16209 1 296 . 1 1 29 29 PHE H H 1 9.699 0.05 . 1 . . . . 29 F H . 16209 1 297 . 1 1 29 29 PHE HA H 1 4.994 0.05 . 1 . . . . 29 F HA . 16209 1 298 . 1 1 29 29 PHE HB2 H 1 2.655 0.05 . 2 . . . . 29 F HB2 . 16209 1 299 . 1 1 29 29 PHE HB3 H 1 2.943 0.05 . 2 . . . . 29 F HB3 . 16209 1 300 . 1 1 29 29 PHE HD2 H 1 7.240 0.05 . 4 . . . . 29 F HD2 . 16209 1 301 . 1 1 29 29 PHE HE1 H 1 7.574 0.05 . 4 . . . . 29 F HE1 . 16209 1 302 . 1 1 29 29 PHE HZ H 1 7.215 0.05 . 4 . . . . 29 F HZ . 16209 1 303 . 1 1 29 29 PHE C C 13 176.176 0.15 . 1 . . . . 29 F C . 16209 1 304 . 1 1 29 29 PHE CA C 13 56.712 0.15 . 1 . . . . 29 F CA . 16209 1 305 . 1 1 29 29 PHE CB C 13 43.056 0.15 . 1 . . . . 29 F CB . 16209 1 306 . 1 1 29 29 PHE CD2 C 13 132.950 0.15 . 4 . . . . 29 F CD2 . 16209 1 307 . 1 1 29 29 PHE CE1 C 13 130.260 0.15 . 4 . . . . 29 F CE1 . 16209 1 308 . 1 1 29 29 PHE CZ C 13 131.363 0.15 . 4 . . . . 29 F CZ . 16209 1 309 . 1 1 29 29 PHE N N 15 119.283 0.15 . 1 . . . . 29 F N . 16209 1 310 . 1 1 30 30 HIS H H 1 9.676 0.05 . 1 . . . . 30 H H . 16209 1 311 . 1 1 30 30 HIS HA H 1 4.400 0.05 . 1 . . . . 30 H HA . 16209 1 312 . 1 1 30 30 HIS HB2 H 1 2.985 0.05 . 2 . . . . 30 H HB2 . 16209 1 313 . 1 1 30 30 HIS HB3 H 1 4.383 0.05 . 2 . . . . 30 H HB3 . 16209 1 314 . 1 1 30 30 HIS HD2 H 1 7.467 0.05 . 1 . . . . 30 H HD2 . 16209 1 315 . 1 1 30 30 HIS HE1 H 1 7.691 0.05 . 1 . . . . 30 H HE1 . 16209 1 316 . 1 1 30 30 HIS C C 13 177.509 0.15 . 1 . . . . 30 H C . 16209 1 317 . 1 1 30 30 HIS CA C 13 56.723 0.15 . 1 . . . . 30 H CA . 16209 1 318 . 1 1 30 30 HIS CB C 13 29.686 0.15 . 1 . . . . 30 H CB . 16209 1 319 . 1 1 30 30 HIS CE1 C 13 138.237 0.15 . 1 . . . . 30 H CE1 . 16209 1 320 . 1 1 30 30 HIS N N 15 124.436 0.15 . 1 . . . . 30 H N . 16209 1 321 . 1 1 31 31 GLN H H 1 8.537 0.05 . 1 . . . . 31 Q H . 16209 1 322 . 1 1 31 31 GLN HA H 1 3.486 0.05 . 1 . . . . 31 Q HA . 16209 1 323 . 1 1 31 31 GLN HB2 H 1 1.647 0.05 . 2 . . . . 31 Q HB2 . 16209 1 324 . 1 1 31 31 GLN HB3 H 1 2.465 0.05 . 2 . . . . 31 Q HB3 . 16209 1 325 . 1 1 31 31 GLN HE21 H 1 6.852 0.05 . 2 . . . . 31 Q HE21 . 16209 1 326 . 1 1 31 31 GLN HE22 H 1 6.792 0.05 . 2 . . . . 31 Q HE22 . 16209 1 327 . 1 1 31 31 GLN HG2 H 1 1.721 0.05 . 2 . . . . 31 Q HG2 . 16209 1 328 . 1 1 31 31 GLN HG3 H 1 1.874 0.05 . 2 . . . . 31 Q HG3 . 16209 1 329 . 1 1 31 31 GLN C C 13 179.005 0.15 . 1 . . . . 31 Q C . 16209 1 330 . 1 1 31 31 GLN CA C 13 60.606 0.15 . 1 . . . . 31 Q CA . 16209 1 331 . 1 1 31 31 GLN CB C 13 26.624 0.15 . 1 . . . . 31 Q CB . 16209 1 332 . 1 1 31 31 GLN CG C 13 35.145 0.15 . 1 . . . . 31 Q CG . 16209 1 333 . 1 1 31 31 GLN N N 15 124.297 0.15 . 1 . . . . 31 Q N . 16209 1 334 . 1 1 31 31 GLN NE2 N 15 107.644 0.15 . 1 . . . . 31 Q NE2 . 16209 1 335 . 1 1 32 32 VAL H H 1 8.688 0.05 . 1 . . . . 32 V H . 16209 1 336 . 1 1 32 32 VAL HA H 1 4.060 0.05 . 1 . . . . 32 V HA . 16209 1 337 . 1 1 32 32 VAL HB H 1 2.132 0.05 . 1 . . . . 32 V HB . 16209 1 338 . 1 1 32 32 VAL HG11 H 1 0.983 0.05 . 2 . . . . 32 V QG1 . 16209 1 339 . 1 1 32 32 VAL HG12 H 1 0.983 0.05 . 2 . . . . 32 V QG1 . 16209 1 340 . 1 1 32 32 VAL HG13 H 1 0.983 0.05 . 2 . . . . 32 V QG1 . 16209 1 341 . 1 1 32 32 VAL HG21 H 1 0.958 0.05 . 2 . . . . 32 V QG2 . 16209 1 342 . 1 1 32 32 VAL HG22 H 1 0.958 0.05 . 2 . . . . 32 V QG2 . 16209 1 343 . 1 1 32 32 VAL HG23 H 1 0.958 0.05 . 2 . . . . 32 V QG2 . 16209 1 344 . 1 1 32 32 VAL C C 13 178.001 0.15 . 1 . . . . 32 V C . 16209 1 345 . 1 1 32 32 VAL CA C 13 64.333 0.15 . 1 . . . . 32 V CA . 16209 1 346 . 1 1 32 32 VAL CB C 13 31.703 0.15 . 1 . . . . 32 V CB . 16209 1 347 . 1 1 32 32 VAL CG1 C 13 20.748 0.15 . 2 . . . . 32 V CG1 . 16209 1 348 . 1 1 32 32 VAL CG2 C 13 20.897 0.15 . 2 . . . . 32 V CG2 . 16209 1 349 . 1 1 32 32 VAL N N 15 113.575 0.15 . 1 . . . . 32 V N . 16209 1 350 . 1 1 33 33 CYS H H 1 6.893 0.05 . 1 . . . . 33 C H . 16209 1 351 . 1 1 33 33 CYS HA H 1 4.151 0.05 . 1 . . . . 33 C HA . 16209 1 352 . 1 1 33 33 CYS HB2 H 1 3.084 0.05 . 2 . . . . 33 C HB2 . 16209 1 353 . 1 1 33 33 CYS HB3 H 1 3.163 0.05 . 2 . . . . 33 C HB3 . 16209 1 354 . 1 1 33 33 CYS C C 13 177.137 0.15 . 1 . . . . 33 C C . 16209 1 355 . 1 1 33 33 CYS CA C 13 62.650 0.15 . 1 . . . . 33 C CA . 16209 1 356 . 1 1 33 33 CYS CB C 13 29.399 0.15 . 1 . . . . 33 C CB . 16209 1 357 . 1 1 33 33 CYS N N 15 120.368 0.15 . 1 . . . . 33 C N . 16209 1 358 . 1 1 34 34 VAL H H 1 7.137 0.05 . 1 . . . . 34 V H . 16209 1 359 . 1 1 34 34 VAL HA H 1 4.564 0.05 . 1 . . . . 34 V HA . 16209 1 360 . 1 1 34 34 VAL HB H 1 2.401 0.05 . 1 . . . . 34 V HB . 16209 1 361 . 1 1 34 34 VAL HG11 H 1 0.316 0.05 . 2 . . . . 34 V QG1 . 16209 1 362 . 1 1 34 34 VAL HG12 H 1 0.316 0.05 . 2 . . . . 34 V QG1 . 16209 1 363 . 1 1 34 34 VAL HG13 H 1 0.316 0.05 . 2 . . . . 34 V QG1 . 16209 1 364 . 1 1 34 34 VAL HG21 H 1 0.713 0.05 . 2 . . . . 34 V QG2 . 16209 1 365 . 1 1 34 34 VAL HG22 H 1 0.713 0.05 . 2 . . . . 34 V QG2 . 16209 1 366 . 1 1 34 34 VAL HG23 H 1 0.713 0.05 . 2 . . . . 34 V QG2 . 16209 1 367 . 1 1 34 34 VAL C C 13 175.969 0.15 . 1 . . . . 34 V C . 16209 1 368 . 1 1 34 34 VAL CA C 13 60.138 0.15 . 1 . . . . 34 V CA . 16209 1 369 . 1 1 34 34 VAL CB C 13 31.887 0.15 . 1 . . . . 34 V CB . 16209 1 370 . 1 1 34 34 VAL CG1 C 13 17.731 0.15 . 2 . . . . 34 V CG1 . 16209 1 371 . 1 1 34 34 VAL CG2 C 13 22.948 0.15 . 2 . . . . 34 V CG2 . 16209 1 372 . 1 1 34 34 VAL N N 15 106.615 0.15 . 1 . . . . 34 V N . 16209 1 373 . 1 1 35 35 GLY H H 1 7.506 0.05 . 1 . . . . 35 G H . 16209 1 374 . 1 1 35 35 GLY HA2 H 1 3.864 0.05 . 2 . . . . 35 G HA2 . 16209 1 375 . 1 1 35 35 GLY HA3 H 1 3.940 0.05 . 2 . . . . 35 G HA3 . 16209 1 376 . 1 1 35 35 GLY C C 13 174.670 0.15 . 1 . . . . 35 G C . 16209 1 377 . 1 1 35 35 GLY CA C 13 47.029 0.15 . 1 . . . . 35 G CA . 16209 1 378 . 1 1 35 35 GLY N N 15 110.034 0.15 . 1 . . . . 35 G N . 16209 1 379 . 1 1 36 36 VAL H H 1 7.621 0.05 . 1 . . . . 36 V H . 16209 1 380 . 1 1 36 36 VAL HA H 1 4.300 0.05 . 1 . . . . 36 V HA . 16209 1 381 . 1 1 36 36 VAL HB H 1 1.577 0.05 . 1 . . . . 36 V HB . 16209 1 382 . 1 1 36 36 VAL HG11 H 1 0.793 0.05 . 2 . . . . 36 V QG1 . 16209 1 383 . 1 1 36 36 VAL HG12 H 1 0.793 0.05 . 2 . . . . 36 V QG1 . 16209 1 384 . 1 1 36 36 VAL HG13 H 1 0.793 0.05 . 2 . . . . 36 V QG1 . 16209 1 385 . 1 1 36 36 VAL HG21 H 1 0.644 0.05 . 2 . . . . 36 V QG2 . 16209 1 386 . 1 1 36 36 VAL HG22 H 1 0.644 0.05 . 2 . . . . 36 V QG2 . 16209 1 387 . 1 1 36 36 VAL HG23 H 1 0.644 0.05 . 2 . . . . 36 V QG2 . 16209 1 388 . 1 1 36 36 VAL C C 13 174.260 0.15 . 1 . . . . 36 V C . 16209 1 389 . 1 1 36 36 VAL CA C 13 61.084 0.15 . 1 . . . . 36 V CA . 16209 1 390 . 1 1 36 36 VAL CB C 13 34.059 0.15 . 1 . . . . 36 V CB . 16209 1 391 . 1 1 36 36 VAL CG1 C 13 21.587 0.15 . 2 . . . . 36 V CG1 . 16209 1 392 . 1 1 36 36 VAL CG2 C 13 22.401 0.15 . 2 . . . . 36 V CG2 . 16209 1 393 . 1 1 36 36 VAL N N 15 119.403 0.15 . 1 . . . . 36 V N . 16209 1 394 . 1 1 37 37 SER H H 1 8.007 0.05 . 1 . . . . 37 S H . 16209 1 395 . 1 1 37 37 SER HA H 1 4.861 0.05 . 1 . . . . 37 S HA . 16209 1 396 . 1 1 37 37 SER HB2 H 1 4.283 0.05 . 2 . . . . 37 S HB2 . 16209 1 397 . 1 1 37 37 SER HB3 H 1 3.917 0.05 . 2 . . . . 37 S HB3 . 16209 1 398 . 1 1 37 37 SER CA C 13 55.564 0.15 . 1 . . . . 37 S CA . 16209 1 399 . 1 1 37 37 SER CB C 13 63.789 0.15 . 1 . . . . 37 S CB . 16209 1 400 . 1 1 37 37 SER N N 15 122.814 0.15 . 1 . . . . 37 S N . 16209 1 401 . 1 1 38 38 PRO HA H 1 4.337 0.05 . 1 . . . . 38 P HA . 16209 1 402 . 1 1 38 38 PRO HB2 H 1 1.924 0.05 . 2 . . . . 38 P HB2 . 16209 1 403 . 1 1 38 38 PRO HB3 H 1 2.423 0.05 . 2 . . . . 38 P HB3 . 16209 1 404 . 1 1 38 38 PRO HD2 H 1 3.862 0.05 . 2 . . . . 38 P HD2 . 16209 1 405 . 1 1 38 38 PRO HD3 H 1 3.922 0.05 . 2 . . . . 38 P HD3 . 16209 1 406 . 1 1 38 38 PRO HG2 H 1 2.128 0.05 . 2 . . . . 38 P HG2 . 16209 1 407 . 1 1 38 38 PRO C C 13 179.162 0.15 . 1 . . . . 38 P C . 16209 1 408 . 1 1 38 38 PRO CA C 13 65.551 0.15 . 1 . . . . 38 P CA . 16209 1 409 . 1 1 38 38 PRO CB C 13 31.882 0.15 . 1 . . . . 38 P CB . 16209 1 410 . 1 1 38 38 PRO CD C 13 50.452 0.15 . 1 . . . . 38 P CD . 16209 1 411 . 1 1 38 38 PRO CG C 13 27.942 0.15 . 1 . . . . 38 P CG . 16209 1 412 . 1 1 39 39 GLU H H 1 8.520 0.05 . 1 . . . . 39 E H . 16209 1 413 . 1 1 39 39 GLU HA H 1 4.126 0.05 . 1 . . . . 39 E HA . 16209 1 414 . 1 1 39 39 GLU HB2 H 1 2.001 0.05 . 2 . . . . 39 E HB2 . 16209 1 415 . 1 1 39 39 GLU HB3 H 1 1.967 0.05 . 2 . . . . 39 E HB3 . 16209 1 416 . 1 1 39 39 GLU HG2 H 1 2.276 0.05 . 2 . . . . 39 E HG2 . 16209 1 417 . 1 1 39 39 GLU HG3 H 1 2.336 0.05 . 2 . . . . 39 E HG3 . 16209 1 418 . 1 1 39 39 GLU C C 13 178.588 0.15 . 1 . . . . 39 E C . 16209 1 419 . 1 1 39 39 GLU CA C 13 59.321 0.15 . 1 . . . . 39 E CA . 16209 1 420 . 1 1 39 39 GLU CB C 13 29.016 0.15 . 1 . . . . 39 E CB . 16209 1 421 . 1 1 39 39 GLU CG C 13 36.731 0.15 . 1 . . . . 39 E CG . 16209 1 422 . 1 1 39 39 GLU N N 15 116.621 0.15 . 1 . . . . 39 E N . 16209 1 423 . 1 1 40 40 MET H H 1 7.707 0.05 . 1 . . . . 40 M H . 16209 1 424 . 1 1 40 40 MET HA H 1 4.169 0.05 . 1 . . . . 40 M HA . 16209 1 425 . 1 1 40 40 MET HB2 H 1 2.177 0.05 . 2 . . . . 40 M HB2 . 16209 1 426 . 1 1 40 40 MET HB3 H 1 2.229 0.05 . 2 . . . . 40 M HB3 . 16209 1 427 . 1 1 40 40 MET HE1 H 1 2.185 0.05 . 1 . . . . 40 M QE . 16209 1 428 . 1 1 40 40 MET HE2 H 1 2.185 0.05 . 1 . . . . 40 M QE . 16209 1 429 . 1 1 40 40 MET HE3 H 1 2.185 0.05 . 1 . . . . 40 M QE . 16209 1 430 . 1 1 40 40 MET HG2 H 1 2.578 0.05 . 2 . . . . 40 M HG2 . 16209 1 431 . 1 1 40 40 MET C C 13 177.937 0.15 . 1 . . . . 40 M C . 16209 1 432 . 1 1 40 40 MET CA C 13 58.076 0.15 . 1 . . . . 40 M CA . 16209 1 433 . 1 1 40 40 MET CB C 13 33.752 0.15 . 1 . . . . 40 M CB . 16209 1 434 . 1 1 40 40 MET CE C 13 17.064 0.15 . 1 . . . . 40 M CE . 16209 1 435 . 1 1 40 40 MET CG C 13 32.084 0.15 . 1 . . . . 40 M CG . 16209 1 436 . 1 1 40 40 MET N N 15 120.129 0.15 . 1 . . . . 40 M N . 16209 1 437 . 1 1 41 41 ALA H H 1 8.214 0.05 . 1 . . . . 41 A H . 16209 1 438 . 1 1 41 41 ALA HA H 1 4.148 0.05 . 1 . . . . 41 A HA . 16209 1 439 . 1 1 41 41 ALA HB1 H 1 1.375 0.05 . 1 . . . . 41 A QB . 16209 1 440 . 1 1 41 41 ALA HB2 H 1 1.375 0.05 . 1 . . . . 41 A QB . 16209 1 441 . 1 1 41 41 ALA HB3 H 1 1.375 0.05 . 1 . . . . 41 A QB . 16209 1 442 . 1 1 41 41 ALA C C 13 179.237 0.15 . 1 . . . . 41 A C . 16209 1 443 . 1 1 41 41 ALA CA C 13 54.188 0.15 . 1 . . . . 41 A CA . 16209 1 444 . 1 1 41 41 ALA CB C 13 18.596 0.15 . 1 . . . . 41 A CB . 16209 1 445 . 1 1 41 41 ALA N N 15 121.551 0.15 . 1 . . . . 41 A N . 16209 1 446 . 1 1 42 42 GLU H H 1 7.823 0.05 . 1 . . . . 42 E H . 16209 1 447 . 1 1 42 42 GLU HA H 1 4.377 0.05 . 1 . . . . 42 E HA . 16209 1 448 . 1 1 42 42 GLU HB2 H 1 2.112 0.05 . 2 . . . . 42 E HB2 . 16209 1 449 . 1 1 42 42 GLU HG2 H 1 2.423 0.05 . 2 . . . . 42 E HG2 . 16209 1 450 . 1 1 42 42 GLU C C 13 177.669 0.15 . 1 . . . . 42 E C . 16209 1 451 . 1 1 42 42 GLU CA C 13 57.775 0.15 . 1 . . . . 42 E CA . 16209 1 452 . 1 1 42 42 GLU CB C 13 30.495 0.15 . 1 . . . . 42 E CB . 16209 1 453 . 1 1 42 42 GLU CG C 13 36.860 0.15 . 1 . . . . 42 E CG . 16209 1 454 . 1 1 42 42 GLU N N 15 115.185 0.15 . 1 . . . . 42 E N . 16209 1 455 . 1 1 43 43 ASN H H 1 7.817 0.05 . 1 . . . . 43 N H . 16209 1 456 . 1 1 43 43 ASN HA H 1 4.845 0.05 . 1 . . . . 43 N HA . 16209 1 457 . 1 1 43 43 ASN HB2 H 1 2.858 0.05 . 2 . . . . 43 N HB2 . 16209 1 458 . 1 1 43 43 ASN HB3 H 1 2.826 0.05 . 2 . . . . 43 N HB3 . 16209 1 459 . 1 1 43 43 ASN HD21 H 1 7.066 0.05 . 2 . . . . 43 N HD21 . 16209 1 460 . 1 1 43 43 ASN HD22 H 1 7.783 0.05 . 2 . . . . 43 N HD22 . 16209 1 461 . 1 1 43 43 ASN C C 13 174.634 0.15 . 1 . . . . 43 N C . 16209 1 462 . 1 1 43 43 ASN CA C 13 54.343 0.15 . 1 . . . . 43 N CA . 16209 1 463 . 1 1 43 43 ASN CB C 13 40.910 0.15 . 1 . . . . 43 N CB . 16209 1 464 . 1 1 43 43 ASN N N 15 115.082 0.15 . 1 . . . . 43 N N . 16209 1 465 . 1 1 43 43 ASN ND2 N 15 114.451 0.15 . 1 . . . . 43 N ND2 . 16209 1 466 . 1 1 44 44 GLU H H 1 8.140 0.05 . 1 . . . . 44 E H . 16209 1 467 . 1 1 44 44 GLU HA H 1 4.572 0.05 . 1 . . . . 44 E HA . 16209 1 468 . 1 1 44 44 GLU HB2 H 1 2.078 0.05 . 2 . . . . 44 E HB2 . 16209 1 469 . 1 1 44 44 GLU HB3 H 1 1.927 0.05 . 2 . . . . 44 E HB3 . 16209 1 470 . 1 1 44 44 GLU HG2 H 1 2.248 0.05 . 2 . . . . 44 E HG2 . 16209 1 471 . 1 1 44 44 GLU C C 13 172.191 0.15 . 1 . . . . 44 E C . 16209 1 472 . 1 1 44 44 GLU CA C 13 55.221 0.15 . 1 . . . . 44 E CA . 16209 1 473 . 1 1 44 44 GLU CB C 13 32.235 0.15 . 1 . . . . 44 E CB . 16209 1 474 . 1 1 44 44 GLU CG C 13 36.268 0.15 . 1 . . . . 44 E CG . 16209 1 475 . 1 1 44 44 GLU N N 15 119.186 0.15 . 1 . . . . 44 E N . 16209 1 476 . 1 1 45 45 ASP H H 1 8.392 0.05 . 1 . . . . 45 D H . 16209 1 477 . 1 1 45 45 ASP HA H 1 5.044 0.05 . 1 . . . . 45 D HA . 16209 1 478 . 1 1 45 45 ASP HB2 H 1 2.378 0.05 . 2 . . . . 45 D HB2 . 16209 1 479 . 1 1 45 45 ASP HB3 H 1 2.806 0.05 . 2 . . . . 45 D HB3 . 16209 1 480 . 1 1 45 45 ASP CA C 13 53.829 0.15 . 1 . . . . 45 D CA . 16209 1 481 . 1 1 45 45 ASP CB C 13 41.271 0.15 . 1 . . . . 45 D CB . 16209 1 482 . 1 1 45 45 ASP N N 15 121.008 0.15 . 1 . . . . 45 D N . 16209 1 483 . 1 1 46 46 TYR H H 1 9.307 0.05 . 1 . . . . 46 Y H . 16209 1 484 . 1 1 46 46 TYR HA H 1 4.508 0.05 . 1 . . . . 46 Y HA . 16209 1 485 . 1 1 46 46 TYR HB2 H 1 2.898 0.05 . 2 . . . . 46 Y HB2 . 16209 1 486 . 1 1 46 46 TYR HB3 H 1 2.900 0.05 . 2 . . . . 46 Y HB3 . 16209 1 487 . 1 1 46 46 TYR HD1 H 1 6.713 0.05 . 4 . . . . 46 Y HD1 . 16209 1 488 . 1 1 46 46 TYR HE1 H 1 6.084 0.05 . 4 . . . . 46 Y HE1 . 16209 1 489 . 1 1 46 46 TYR C C 13 172.490 0.15 . 1 . . . . 46 Y C . 16209 1 490 . 1 1 46 46 TYR CA C 13 58.416 0.15 . 1 . . . . 46 Y CA . 16209 1 491 . 1 1 46 46 TYR CB C 13 39.842 0.15 . 1 . . . . 46 Y CB . 16209 1 492 . 1 1 46 46 TYR CD1 C 13 132.441 0.15 . 4 . . . . 46 Y CD1 . 16209 1 493 . 1 1 46 46 TYR CE1 C 13 117.355 0.15 . 4 . . . . 46 Y CE1 . 16209 1 494 . 1 1 46 46 TYR N N 15 124.739 0.15 . 1 . . . . 46 Y N . 16209 1 495 . 1 1 47 47 ILE H H 1 7.204 0.05 . 1 . . . . 47 I H . 16209 1 496 . 1 1 47 47 ILE HA H 1 4.464 0.05 . 1 . . . . 47 I HA . 16209 1 497 . 1 1 47 47 ILE HB H 1 1.561 0.05 . 1 . . . . 47 I HB . 16209 1 498 . 1 1 47 47 ILE HD11 H 1 0.645 0.05 . 1 . . . . 47 I QD1 . 16209 1 499 . 1 1 47 47 ILE HD12 H 1 0.645 0.05 . 1 . . . . 47 I QD1 . 16209 1 500 . 1 1 47 47 ILE HD13 H 1 0.645 0.05 . 1 . . . . 47 I QD1 . 16209 1 501 . 1 1 47 47 ILE HG12 H 1 1.034 0.05 . 2 . . . . 47 I HG12 . 16209 1 502 . 1 1 47 47 ILE HG13 H 1 1.275 0.05 . 2 . . . . 47 I HG13 . 16209 1 503 . 1 1 47 47 ILE HG21 H 1 0.694 0.05 . 1 . . . . 47 I QG2 . 16209 1 504 . 1 1 47 47 ILE HG22 H 1 0.694 0.05 . 1 . . . . 47 I QG2 . 16209 1 505 . 1 1 47 47 ILE HG23 H 1 0.694 0.05 . 1 . . . . 47 I QG2 . 16209 1 506 . 1 1 47 47 ILE C C 13 174.754 0.15 . 1 . . . . 47 I C . 16209 1 507 . 1 1 47 47 ILE CA C 13 58.308 0.15 . 1 . . . . 47 I CA . 16209 1 508 . 1 1 47 47 ILE CB C 13 37.997 0.15 . 1 . . . . 47 I CB . 16209 1 509 . 1 1 47 47 ILE CD1 C 13 11.159 0.15 . 1 . . . . 47 I CD1 . 16209 1 510 . 1 1 47 47 ILE CG1 C 13 26.699 0.15 . 1 . . . . 47 I CG1 . 16209 1 511 . 1 1 47 47 ILE CG2 C 13 17.575 0.15 . 1 . . . . 47 I CG2 . 16209 1 512 . 1 1 47 47 ILE N N 15 128.235 0.15 . 1 . . . . 47 I N . 16209 1 513 . 1 1 48 48 CYS H H 1 9.441 0.05 . 1 . . . . 48 C H . 16209 1 514 . 1 1 48 48 CYS HA H 1 4.132 0.05 . 1 . . . . 48 C HA . 16209 1 515 . 1 1 48 48 CYS HB2 H 1 2.570 0.05 . 2 . . . . 48 C HB2 . 16209 1 516 . 1 1 48 48 CYS HB3 H 1 3.242 0.05 . 2 . . . . 48 C HB3 . 16209 1 517 . 1 1 48 48 CYS C C 13 175.259 0.15 . 1 . . . . 48 C C . 16209 1 518 . 1 1 48 48 CYS CA C 13 58.247 0.15 . 1 . . . . 48 C CA . 16209 1 519 . 1 1 48 48 CYS CB C 13 32.230 0.15 . 1 . . . . 48 C CB . 16209 1 520 . 1 1 48 48 CYS N N 15 131.299 0.15 . 1 . . . . 48 C N . 16209 1 521 . 1 1 49 49 ILE H H 1 7.753 0.05 . 1 . . . . 49 I H . 16209 1 522 . 1 1 49 49 ILE HA H 1 3.968 0.05 . 1 . . . . 49 I HA . 16209 1 523 . 1 1 49 49 ILE HB H 1 1.902 0.05 . 1 . . . . 49 I HB . 16209 1 524 . 1 1 49 49 ILE HD11 H 1 0.938 0.05 . 1 . . . . 49 I QD1 . 16209 1 525 . 1 1 49 49 ILE HD12 H 1 0.938 0.05 . 1 . . . . 49 I QD1 . 16209 1 526 . 1 1 49 49 ILE HD13 H 1 0.938 0.05 . 1 . . . . 49 I QD1 . 16209 1 527 . 1 1 49 49 ILE HG12 H 1 1.460 0.05 . 2 . . . . 49 I HG12 . 16209 1 528 . 1 1 49 49 ILE HG13 H 1 1.287 0.05 . 2 . . . . 49 I HG13 . 16209 1 529 . 1 1 49 49 ILE HG21 H 1 0.989 0.05 . 1 . . . . 49 I QG2 . 16209 1 530 . 1 1 49 49 ILE HG22 H 1 0.989 0.05 . 1 . . . . 49 I QG2 . 16209 1 531 . 1 1 49 49 ILE HG23 H 1 0.989 0.05 . 1 . . . . 49 I QG2 . 16209 1 532 . 1 1 49 49 ILE C C 13 177.248 0.15 . 1 . . . . 49 I C . 16209 1 533 . 1 1 49 49 ILE CA C 13 63.078 0.15 . 1 . . . . 49 I CA . 16209 1 534 . 1 1 49 49 ILE CB C 13 38.535 0.15 . 1 . . . . 49 I CB . 16209 1 535 . 1 1 49 49 ILE CD1 C 13 14.114 0.15 . 1 . . . . 49 I CD1 . 16209 1 536 . 1 1 49 49 ILE CG1 C 13 27.487 0.15 . 1 . . . . 49 I CG1 . 16209 1 537 . 1 1 49 49 ILE CG2 C 13 17.550 0.15 . 1 . . . . 49 I CG2 . 16209 1 538 . 1 1 49 49 ILE N N 15 113.316 0.15 . 1 . . . . 49 I N . 16209 1 539 . 1 1 50 50 ASN H H 1 8.884 0.05 . 1 . . . . 50 N H . 16209 1 540 . 1 1 50 50 ASN HA H 1 4.729 0.05 . 1 . . . . 50 N HA . 16209 1 541 . 1 1 50 50 ASN HB2 H 1 2.862 0.05 . 2 . . . . 50 N HB2 . 16209 1 542 . 1 1 50 50 ASN HB3 H 1 3.018 0.05 . 2 . . . . 50 N HB3 . 16209 1 543 . 1 1 50 50 ASN HD21 H 1 7.101 0.05 . 2 . . . . 50 N HD21 . 16209 1 544 . 1 1 50 50 ASN HD22 H 1 8.278 0.05 . 2 . . . . 50 N HD22 . 16209 1 545 . 1 1 50 50 ASN C C 13 176.793 0.15 . 1 . . . . 50 N C . 16209 1 546 . 1 1 50 50 ASN CA C 13 55.405 0.15 . 1 . . . . 50 N CA . 16209 1 547 . 1 1 50 50 ASN CB C 13 39.719 0.15 . 1 . . . . 50 N CB . 16209 1 548 . 1 1 50 50 ASN N N 15 121.756 0.15 . 1 . . . . 50 N N . 16209 1 549 . 1 1 50 50 ASN ND2 N 15 116.325 0.15 . 1 . . . . 50 N ND2 . 16209 1 550 . 1 1 51 51 CYS H H 1 8.179 0.05 . 1 . . . . 51 C H . 16209 1 551 . 1 1 51 51 CYS HA H 1 4.121 0.05 . 1 . . . . 51 C HA . 16209 1 552 . 1 1 51 51 CYS HB2 H 1 2.684 0.05 . 2 . . . . 51 C HB2 . 16209 1 553 . 1 1 51 51 CYS HB3 H 1 2.958 0.05 . 2 . . . . 51 C HB3 . 16209 1 554 . 1 1 51 51 CYS C C 13 174.880 0.15 . 1 . . . . 51 C C . 16209 1 555 . 1 1 51 51 CYS CA C 13 61.889 0.15 . 1 . . . . 51 C CA . 16209 1 556 . 1 1 51 51 CYS CB C 13 31.444 0.15 . 1 . . . . 51 C CB . 16209 1 557 . 1 1 51 51 CYS N N 15 123.907 0.15 . 1 . . . . 51 C N . 16209 1 558 . 1 1 52 52 ALA H H 1 7.298 0.05 . 1 . . . . 52 A H . 16209 1 559 . 1 1 52 52 ALA HA H 1 3.802 0.05 . 1 . . . . 52 A HA . 16209 1 560 . 1 1 52 52 ALA HB1 H 1 1.230 0.05 . 1 . . . . 52 A QB . 16209 1 561 . 1 1 52 52 ALA HB2 H 1 1.230 0.05 . 1 . . . . 52 A QB . 16209 1 562 . 1 1 52 52 ALA HB3 H 1 1.230 0.05 . 1 . . . . 52 A QB . 16209 1 563 . 1 1 52 52 ALA CA C 13 54.764 0.15 . 1 . . . . 52 A CA . 16209 1 564 . 1 1 52 52 ALA CB C 13 19.278 0.15 . 1 . . . . 52 A CB . 16209 1 565 . 1 1 52 52 ALA N N 15 128.056 0.15 . 1 . . . . 52 A N . 16209 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 1 300 16209 1 1 301 16209 1 1 302 16209 1 2 306 16209 1 2 307 16209 1 2 308 16209 1 3 487 16209 1 3 488 16209 1 4 492 16209 1 4 493 16209 1 stop_ save_