data_16210 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16210 _Entry.Title ; Solution structure of JARID1A C-terminal PHD finger in complex with H3(1-9)K4me3 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-03-12 _Entry.Accession_date 2009-03-12 _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 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 Jikui Song J. . . 16210 2 Zhanxin Wang Z. . . 16210 3 Dinshaw Patel D. J . 16210 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'not applicable' 'not applicable' . 16210 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'histone modification' . 16210 JARID1A . 16210 leukemia . 16210 'PHD finger' . 16210 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16210 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 203 16210 '15N chemical shifts' 58 16210 '1H chemical shifts' 363 16210 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 2009-03-12 update BMRB 'update entry citation' 16210 1 . . 2009-05-29 2009-03-12 original author 'original release' 16210 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KGI 'BMRB Entry Tracking System' 16210 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 16210 _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. . 16210 1 2 Jikui Song . . . 16210 1 3 Zhanxin Wang . . . 16210 1 4 Holger Dormann . L. . 16210 1 5 Fabio Casadio . . . 16210 1 6 Haitao Li . . . 16210 1 7 Jun-Li Luo . . . 16210 1 8 Dinshaw Patel . J. . 16210 1 9 C. Allis . D. . 16210 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16210 _Assembly.ID 1 _Assembly.Name 'JARID1A PHD finger 3' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _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 . . . 16210 1 2 'ZINC ION_1' 2 $ZN B . no native no no . . . 16210 1 3 'ZINC ION_2' 2 $ZN C . no native no no . . . 16210 1 4 H3K4(1-9)me3 3 $H3(1-9)K4me3 A . yes native no no . . . 16210 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 16210 _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 16209 . JARID1A_PHD_finger_3 . . . . . 100.00 52 100.00 100.00 1.52e-28 . . . . 16210 1 2 no PDB 2KGG . "Solution Structure Of Jarid1a C-Terminal Phd Finger" . . . . . 100.00 52 100.00 100.00 1.52e-28 . . . . 16210 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 . . . . 16210 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 . . . . 16210 1 5 no DBJ BAE06081 . "JARID1A variant protein [Homo sapiens]" . . . . . 100.00 1690 98.08 100.00 3.24e-30 . . . . 16210 1 6 no DBJ BAG10524 . "histone demethylase JARID1A [synthetic construct]" . . . . . 100.00 1690 98.08 100.00 3.24e-30 . . . . 16210 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 . . . . 16210 1 8 no GB ELK02599 . "Lysine-specific demethylase 5A [Pteropus alecto]" . . . . . 100.00 1692 98.08 100.00 3.37e-30 . . . . 16210 1 9 no GB ELK24529 . "Lysine-specific demethylase 5A [Myotis davidii]" . . . . . 100.00 639 98.08 100.00 1.15e-31 . . . . 16210 1 10 no GB ELV13200 . "Lysine-specific demethylase 5A [Tupaia chinensis]" . . . . . 100.00 1715 98.08 100.00 2.98e-31 . . . . 16210 1 11 no GB EOB07246 . "Histone demethylase JARID1A, partial [Anas platyrhynchos]" . . . . . 100.00 1637 98.08 100.00 3.19e-30 . . . . 16210 1 12 no REF NP_001036068 . "lysine-specific demethylase 5A [Homo sapiens]" . . . . . 100.00 1690 98.08 100.00 3.24e-30 . . . . 16210 1 13 no REF NP_001264106 . "lysine-specific demethylase 5A isoform 1 [Rattus norvegicus]" . . . . . 100.00 1690 98.08 100.00 4.68e-30 . . . . 16210 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 . . . . 16210 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 . . . . 16210 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 . . . . 16210 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 . . . . 16210 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 . 16210 1 2 . VAL . 16210 1 3 . CYS . 16210 1 4 . ALA . 16210 1 5 . ALA . 16210 1 6 . GLN . 16210 1 7 . ASN . 16210 1 8 . CYS . 16210 1 9 . GLN . 16210 1 10 . ARG . 16210 1 11 . PRO . 16210 1 12 . CYS . 16210 1 13 . LYS . 16210 1 14 . ASP . 16210 1 15 . LYS . 16210 1 16 . VAL . 16210 1 17 . ASP . 16210 1 18 . TRP . 16210 1 19 . VAL . 16210 1 20 . GLN . 16210 1 21 . CYS . 16210 1 22 . ASP . 16210 1 23 . GLY . 16210 1 24 . GLY . 16210 1 25 . CYS . 16210 1 26 . ASP . 16210 1 27 . GLU . 16210 1 28 . TRP . 16210 1 29 . PHE . 16210 1 30 . HIS . 16210 1 31 . GLN . 16210 1 32 . VAL . 16210 1 33 . CYS . 16210 1 34 . VAL . 16210 1 35 . GLY . 16210 1 36 . VAL . 16210 1 37 . SER . 16210 1 38 . PRO . 16210 1 39 . GLU . 16210 1 40 . MET . 16210 1 41 . ALA . 16210 1 42 . GLU . 16210 1 43 . ASN . 16210 1 44 . GLU . 16210 1 45 . ASP . 16210 1 46 . TYR . 16210 1 47 . ILE . 16210 1 48 . CYS . 16210 1 49 . ILE . 16210 1 50 . ASN . 16210 1 51 . CYS . 16210 1 52 . ALA . 16210 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 16210 1 . VAL 2 2 16210 1 . CYS 3 3 16210 1 . ALA 4 4 16210 1 . ALA 5 5 16210 1 . GLN 6 6 16210 1 . ASN 7 7 16210 1 . CYS 8 8 16210 1 . GLN 9 9 16210 1 . ARG 10 10 16210 1 . PRO 11 11 16210 1 . CYS 12 12 16210 1 . LYS 13 13 16210 1 . ASP 14 14 16210 1 . LYS 15 15 16210 1 . VAL 16 16 16210 1 . ASP 17 17 16210 1 . TRP 18 18 16210 1 . VAL 19 19 16210 1 . GLN 20 20 16210 1 . CYS 21 21 16210 1 . ASP 22 22 16210 1 . GLY 23 23 16210 1 . GLY 24 24 16210 1 . CYS 25 25 16210 1 . ASP 26 26 16210 1 . GLU 27 27 16210 1 . TRP 28 28 16210 1 . PHE 29 29 16210 1 . HIS 30 30 16210 1 . GLN 31 31 16210 1 . VAL 32 32 16210 1 . CYS 33 33 16210 1 . VAL 34 34 16210 1 . GLY 35 35 16210 1 . VAL 36 36 16210 1 . SER 37 37 16210 1 . PRO 38 38 16210 1 . GLU 39 39 16210 1 . MET 40 40 16210 1 . ALA 41 41 16210 1 . GLU 42 42 16210 1 . ASN 43 43 16210 1 . GLU 44 44 16210 1 . ASP 45 45 16210 1 . TYR 46 46 16210 1 . ILE 47 47 16210 1 . CYS 48 48 16210 1 . ILE 49 49 16210 1 . ASN 50 50 16210 1 . CYS 51 51 16210 1 . ALA 52 52 16210 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 16210 _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 . 16210 2 stop_ save_ save_H3(1-9)K4me3 _Entity.Sf_category entity _Entity.Sf_framecode H3(1-9)K4me3 _Entity.Entry_ID 16210 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name H3(1-9)K4me3 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ARTXQTARK _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 'not present' _Entity.Src_method man _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 . 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 . ALA . 16210 3 2 . ARG . 16210 3 3 . THR . 16210 3 4 . M3L . 16210 3 5 . GLN . 16210 3 6 . THR . 16210 3 7 . ALA . 16210 3 8 . ARG . 16210 3 9 . LYS . 16210 3 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 . ALA 1 1 16210 3 . ARG 2 2 16210 3 . THR 3 3 16210 3 . M3L 4 4 16210 3 . GLN 5 5 16210 3 . THR 6 6 16210 3 . ALA 7 7 16210 3 . ARG 8 8 16210 3 . LYS 9 9 16210 3 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 16210 _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 . . . . 16210 1 2 3 $H3(1-9)K4me3 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . HIST1H3A . . . . 16210 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 16210 _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 . . . . . . 16210 1 2 3 $H3(1-9)K4me3 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16210 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 16210 _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 16210 ZN PTFCDOFLOPIGGS-UHFFFAOYAK InChIKey InChI 1.02b 16210 ZN [Zn++] SMILES CACTVS 3.341 16210 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 16210 ZN [Zn+2] SMILES ACDLabs 10.04 16210 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 16210 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16210 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 16210 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16210 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 . 16210 ZN stop_ save_ save_chem_comp_M3L _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_M3L _Chem_comp.Entry_ID 16210 _Chem_comp.ID M3L _Chem_comp.Provenance . _Chem_comp.Name N-TRIMETHYLLYSINE _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code M3L _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 M3L _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 LYS _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 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C9 H21 N2 O2' _Chem_comp.Formula_weight 189.275 _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 1IRV _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 19:47:06 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 C[N+](C)(C)CCCCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 16210 M3L C[N+](C)(C)CCCC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16210 M3L C[N+](C)(C)CCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 16210 M3L C[N+](C)(C)CCCC[CH](N)C(O)=O SMILES CACTVS 3.341 16210 M3L InChI=1/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1/fC9H21N2O2/h12H/q+1 InChI InChI 1.02b 16210 M3L MXNRLFUSFKVQSK-BYHWLUTBDQ InChIKey InChI 1.02b 16210 M3L O=C(O)C(N)CCCC[N+](C)(C)C SMILES ACDLabs 10.04 16210 M3L 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 [(5S)-5-amino-6-hydroxy-6-oxo-hexyl]-trimethyl-azanium 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16210 M3L N-[(5S)-5-amino-5-carboxypentyl]-N,N-dimethylmethanaminium 'SYSTEMATIC NAME' ACDLabs 10.04 16210 M3L stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 0 . . . . no no . . . . -2.814 . 12.539 . 13.256 . 2.673 -1.806 -0.237 1 . 16210 M3L CA . CA . . C . . S 0 . . . . no no . . . . -3.102 . 11.614 . 14.365 . 2.588 -0.365 -0.509 2 . 16210 M3L CB . CB . . C . . N 0 . . . . no no . . . . -4.189 . 12.119 . 15.335 . 1.322 0.202 0.136 3 . 16210 M3L CG . CG . . C . . N 0 . . . . no no . . . . -3.880 . 13.549 . 15.831 . 0.090 -0.410 -0.535 4 . 16210 M3L CD . CD . . C . . N 0 . . . . no no . . . . -4.441 . 13.558 . 17.321 . -1.176 0.157 0.110 5 . 16210 M3L CE . CE . . C . . N 0 . . . . no no . . . . -3.694 . 14.657 . 18.071 . -2.408 -0.455 -0.560 6 . 16210 M3L NZ . NZ . . N . . N 1 . . . . no no . . . . -4.572 . 15.283 . 19.112 . -3.623 0.090 0.059 7 . 16210 M3L C . C . . C . . N 0 . . . . no no . . . . -3.379 . 10.187 . 13.922 . 3.798 0.327 0.065 8 . 16210 M3L O . O . . O . . N 0 . . . . no no . . . . -3.248 . 9.276 . 14.755 . 4.447 -0.211 0.930 9 . 16210 M3L OXT . OXT . . O . . N 0 . . . . no yes . . . . -3.767 . 10.077 . 12.705 . 4.153 1.541 -0.384 10 . 16210 M3L CM1 . CM1 . . C . . N 0 . . . . no no . . . . -4.397 . 14.369 . 20.286 . -3.648 1.549 -0.111 11 . 16210 M3L CM2 . CM2 . . C . . N 0 . . . . no no . . . . -4.155 . 16.639 . 19.590 . -3.632 -0.237 1.491 12 . 16210 M3L CM3 . CM3 . . C . . N 0 . . . . no no . . . . -5.970 . 15.303 . 18.583 . -4.806 -0.498 -0.585 13 . 16210 M3L H . H . . H . . N 0 . . . . no no . . . . -2.094 . 12.204 . 12.614 . 2.704 -1.910 0.766 14 . 16210 M3L H2 . H2 . . H . . N 0 . . . . no yes . . . . -2.573 . 13.463 . 13.613 . 1.802 -2.211 -0.544 15 . 16210 M3L HA . HA . . H . . N 0 . . . . no no . . . . -2.146 . 11.591 . 14.939 . 2.553 -0.200 -1.586 16 . 16210 M3L HB2 . HB2 . . H . . N 0 . . . . no no . . . . -5.204 . 12.054 . 14.880 . 1.304 1.285 0.010 17 . 16210 M3L HB3 . HB3 . . H . . N 0 . . . . no no . . . . -4.337 . 11.414 . 16.186 . 1.315 -0.040 1.198 18 . 16210 M3L HG2 . HG2 . . H . . N 0 . . . . no no . . . . -2.809 . 13.847 . 15.739 . 0.109 -1.492 -0.409 19 . 16210 M3L HG3 . HG3 . . H . . N 0 . . . . no no . . . . -4.284 . 14.359 . 15.181 . 0.097 -0.167 -1.598 20 . 16210 M3L HD2 . HD2 . . H . . N 0 . . . . no no . . . . -5.549 . 13.668 . 17.371 . -1.194 1.240 -0.016 21 . 16210 M3L HD3 . HD3 . . H . . N 0 . . . . no no . . . . -4.374 . 12.563 . 17.820 . -1.182 -0.085 1.173 22 . 16210 M3L HE2 . HE2 . . H . . N 0 . . . . no no . . . . -2.739 . 14.282 . 18.507 . -2.389 -1.537 -0.435 23 . 16210 M3L HE3 . HE3 . . H . . N 0 . . . . no no . . . . -3.272 . 15.418 . 17.374 . -2.401 -0.212 -1.623 24 . 16210 M3L HXT . HXT . . H . . N 0 . . . . no yes . . . . -3.940 . 9.184 . 12.428 . 4.929 1.985 -0.016 25 . 16210 M3L HM11 . HM11 . . H . . N 0 . . . . no no . . . . -5.050 . 14.834 . 21.060 . -2.771 1.985 0.367 26 . 16210 M3L HM12 . HM12 . . H . . N 0 . . . . no no . . . . -4.612 . 13.295 . 20.077 . -3.641 1.791 -1.173 27 . 16210 M3L HM13 . HM13 . . H . . N 0 . . . . no no . . . . -3.339 . 14.210 . 20.601 . -4.550 1.953 0.349 28 . 16210 M3L HM21 . HM21 . . H . . N 0 . . . . no no . . . . -4.808 . 17.104 . 20.364 . -4.534 0.167 1.950 29 . 16210 M3L HM22 . HM22 . . H . . N 0 . . . . no no . . . . -3.101 . 16.605 . 19.953 . -3.614 -1.320 1.616 30 . 16210 M3L HM23 . HM23 . . H . . N 0 . . . . no no . . . . -4.045 . 17.329 . 18.721 . -2.755 0.199 1.968 31 . 16210 M3L HM31 . HM31 . . H . . N 0 . . . . no no . . . . -6.623 . 15.768 . 19.357 . -4.799 -0.255 -1.648 32 . 16210 M3L HM32 . HM32 . . H . . N 0 . . . . no no . . . . -6.049 . 15.806 . 17.591 . -4.788 -1.581 -0.459 33 . 16210 M3L HM33 . HM33 . . H . . N 0 . . . . no no . . . . -6.326 . 14.295 . 18.266 . -5.708 -0.094 -0.126 34 . 16210 M3L stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 16210 M3L 2 . SING N H no N 2 . 16210 M3L 3 . SING N H2 no N 3 . 16210 M3L 4 . SING CA CB no N 4 . 16210 M3L 5 . SING CA C no N 5 . 16210 M3L 6 . SING CA HA no N 6 . 16210 M3L 7 . SING CB CG no N 7 . 16210 M3L 8 . SING CB HB2 no N 8 . 16210 M3L 9 . SING CB HB3 no N 9 . 16210 M3L 10 . SING CG CD no N 10 . 16210 M3L 11 . SING CG HG2 no N 11 . 16210 M3L 12 . SING CG HG3 no N 12 . 16210 M3L 13 . SING CD CE no N 13 . 16210 M3L 14 . SING CD HD2 no N 14 . 16210 M3L 15 . SING CD HD3 no N 15 . 16210 M3L 16 . SING CE NZ no N 16 . 16210 M3L 17 . SING CE HE2 no N 17 . 16210 M3L 18 . SING CE HE3 no N 18 . 16210 M3L 19 . SING NZ CM1 no N 19 . 16210 M3L 20 . SING NZ CM2 no N 20 . 16210 M3L 21 . SING NZ CM3 no N 21 . 16210 M3L 22 . DOUB C O no N 22 . 16210 M3L 23 . SING C OXT no N 23 . 16210 M3L 24 . SING OXT HXT no N 24 . 16210 M3L 25 . SING CM1 HM11 no N 25 . 16210 M3L 26 . SING CM1 HM12 no N 26 . 16210 M3L 27 . SING CM1 HM13 no N 27 . 16210 M3L 28 . SING CM2 HM21 no N 28 . 16210 M3L 29 . SING CM2 HM22 no N 29 . 16210 M3L 30 . SING CM2 HM23 no N 30 . 16210 M3L 31 . SING CM3 HM31 no N 31 . 16210 M3L 32 . SING CM3 HM32 no N 32 . 16210 M3L 33 . SING CM3 HM33 no N 33 . 16210 M3L stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16210 _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 . . . . 16210 1 2 H3(1-9)K4Me3 'natural abundance' . . 3 $H3(1-9)K4me3 . . . 0.2 0.5 mM . . . . 16210 1 3 DTT 'natural abundance' . . . . . . 0.5 . . mM . . . . 16210 1 4 'ZINC ION' 'natural abundance' . . 2 $ZN . . 1 . . mM . . . . 16210 1 5 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 16210 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16210 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'This sample was used to measure N-H RDCs of JARID1A PHD finger 3' _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 . . . . 16210 2 2 H3(1-9)K4Me3 'natural abundance' . . 3 $H3(1-9)K4me3 . . . 0.2 0.5 mM . . . . 16210 2 3 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 16210 2 4 'ZINC ION' 'natural abundance' . . 2 $ZN . . 1 . . mM . . . . 16210 2 5 MOPS 'natural abundance' . . . . . . 10 . . mM . . . . 16210 2 6 'bacteriophage Pf1' 'natural abundance' . . . . . . 12 . . mg/ml . . . . 16210 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 16210 _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 16210 1 pH 7.0 . pH 16210 1 pressure 1 . atm 16210 1 temperature 293.2 . K 16210 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 16210 _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 16210 2 pH 7.0 . pH 16210 2 pressure 1 . atm 16210 2 temperature 298.2 . K 16210 2 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 16210 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version 2.18 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 16210 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16210 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 16210 _Software.ID 2 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 16210 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16210 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 16210 _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 16210 _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 . . . 16210 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 16210 _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 . . . . . . . . . . . . . . . . 16210 1 2 1H,13C-HSQC no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16210 1 3 HNCACB no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16210 1 4 HBHACONH no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16210 1 5 CBCACONH no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16210 1 6 '2D 1H, 1H-NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16210 1 7 HCCHTOCSY no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16210 1 8 '15N-EDITED 1H,1H-NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16210 1 9 '13C-EDITED 1H,1H-NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16210 1 10 '15N IPAP HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16210 1 11 '13C,15N-FILTERED, 13C-EDITED 1H,1H-NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16210 1 12 '13C,15N-FILTERED, 2D 1H,1H-NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16210 1 13 '15N IPAP HSQC' no . . . . . . . . . . 2 $sample_2 anisotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16210 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 16210 _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 . . . . . . . . . 16210 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16210 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 16210 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 16210 _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 . . . 16210 1 3 HNCACB . . . 16210 1 5 CBCACONH . . . 16210 1 7 HCCHTOCSY . . . 16210 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 SER C C 13 173.175 0.15 . 1 . . . . 1 S C . 16210 1 2 . 1 1 1 1 SER CB C 13 65.073 0.15 . 1 . . . . 1 S CB . 16210 1 3 . 1 1 2 2 VAL H H 1 8.368 0.05 . 1 . . . . 2 V H . 16210 1 4 . 1 1 2 2 VAL HA H 1 5.250 0.05 . 1 . . . . 2 V HA . 16210 1 5 . 1 1 2 2 VAL HB H 1 2.150 0.05 . 1 . . . . 2 V HB . 16210 1 6 . 1 1 2 2 VAL HG11 H 1 1.139 0.05 . 2 . . . . 2 V QG1 . 16210 1 7 . 1 1 2 2 VAL HG12 H 1 1.139 0.05 . 2 . . . . 2 V QG1 . 16210 1 8 . 1 1 2 2 VAL HG13 H 1 1.139 0.05 . 2 . . . . 2 V QG1 . 16210 1 9 . 1 1 2 2 VAL HG21 H 1 1.014 0.05 . 2 . . . . 2 V QG2 . 16210 1 10 . 1 1 2 2 VAL HG22 H 1 1.014 0.05 . 2 . . . . 2 V QG2 . 16210 1 11 . 1 1 2 2 VAL HG23 H 1 1.014 0.05 . 2 . . . . 2 V QG2 . 16210 1 12 . 1 1 2 2 VAL C C 13 176.070 0.15 . 1 . . . . 2 V C . 16210 1 13 . 1 1 2 2 VAL CA C 13 60.705 0.15 . 1 . . . . 2 V CA . 16210 1 14 . 1 1 2 2 VAL CB C 13 34.398 0.15 . 1 . . . . 2 V CB . 16210 1 15 . 1 1 2 2 VAL CG1 C 13 21.456 0.15 . 2 . . . . 2 V CG1 . 16210 1 16 . 1 1 2 2 VAL CG2 C 13 20.671 0.15 . 2 . . . . 2 V CG2 . 16210 1 17 . 1 1 2 2 VAL N N 15 119.964 0.15 . 1 . . . . 2 V N . 16210 1 18 . 1 1 3 3 CYS H H 1 9.183 0.05 . 1 . . . . 3 C H . 16210 1 19 . 1 1 3 3 CYS HA H 1 5.172 0.05 . 1 . . . . 3 C HA . 16210 1 20 . 1 1 3 3 CYS HB2 H 1 0.941 0.05 . 2 . . . . 3 C HB2 . 16210 1 21 . 1 1 3 3 CYS HB3 H 1 3.174 0.05 . 2 . . . . 3 C HB3 . 16210 1 22 . 1 1 3 3 CYS C C 13 173.772 0.15 . 1 . . . . 3 C C . 16210 1 23 . 1 1 3 3 CYS CA C 13 56.558 0.15 . 1 . . . . 3 C CA . 16210 1 24 . 1 1 3 3 CYS CB C 13 32.206 0.15 . 1 . . . . 3 C CB . 16210 1 25 . 1 1 3 3 CYS N N 15 128.120 0.15 . 1 . . . . 3 C N . 16210 1 26 . 1 1 4 4 ALA H H 1 7.110 0.05 . 1 . . . . 4 A H . 16210 1 27 . 1 1 4 4 ALA HA H 1 4.234 0.05 . 1 . . . . 4 A HA . 16210 1 28 . 1 1 4 4 ALA HB1 H 1 0.800 0.05 . 1 . . . . 4 A QB . 16210 1 29 . 1 1 4 4 ALA HB2 H 1 0.800 0.05 . 1 . . . . 4 A QB . 16210 1 30 . 1 1 4 4 ALA HB3 H 1 0.800 0.05 . 1 . . . . 4 A QB . 16210 1 31 . 1 1 4 4 ALA C C 13 177.661 0.15 . 1 . . . . 4 A C . 16210 1 32 . 1 1 4 4 ALA CA C 13 52.987 0.15 . 1 . . . . 4 A CA . 16210 1 33 . 1 1 4 4 ALA CB C 13 19.004 0.15 . 1 . . . . 4 A CB . 16210 1 34 . 1 1 4 4 ALA N N 15 117.697 0.15 . 1 . . . . 4 A N . 16210 1 35 . 1 1 5 5 ALA H H 1 9.154 0.05 . 1 . . . . 5 A H . 16210 1 36 . 1 1 5 5 ALA HA H 1 4.565 0.05 . 1 . . . . 5 A HA . 16210 1 37 . 1 1 5 5 ALA HB1 H 1 1.558 0.05 . 1 . . . . 5 A QB . 16210 1 38 . 1 1 5 5 ALA HB2 H 1 1.558 0.05 . 1 . . . . 5 A QB . 16210 1 39 . 1 1 5 5 ALA HB3 H 1 1.558 0.05 . 1 . . . . 5 A QB . 16210 1 40 . 1 1 5 5 ALA C C 13 177.851 0.15 . 1 . . . . 5 A C . 16210 1 41 . 1 1 5 5 ALA CA C 13 53.029 0.15 . 1 . . . . 5 A CA . 16210 1 42 . 1 1 5 5 ALA CB C 13 19.533 0.15 . 1 . . . . 5 A CB . 16210 1 43 . 1 1 5 5 ALA N N 15 125.563 0.15 . 1 . . . . 5 A N . 16210 1 44 . 1 1 6 6 GLN H H 1 8.946 0.05 . 1 . . . . 6 Q H . 16210 1 45 . 1 1 6 6 GLN HA H 1 4.098 0.05 . 1 . . . . 6 Q HA . 16210 1 46 . 1 1 6 6 GLN HB2 H 1 2.080 0.05 . 2 . . . . 6 Q HB2 . 16210 1 47 . 1 1 6 6 GLN HB3 H 1 2.145 0.05 . 2 . . . . 6 Q HB3 . 16210 1 48 . 1 1 6 6 GLN HE21 H 1 7.666 0.05 . 2 . . . . 6 Q HE21 . 16210 1 49 . 1 1 6 6 GLN HE22 H 1 6.922 0.05 . 2 . . . . 6 Q HE22 . 16210 1 50 . 1 1 6 6 GLN HG2 H 1 2.475 0.05 . 2 . . . . 6 Q HG2 . 16210 1 51 . 1 1 6 6 GLN HG3 H 1 2.533 0.05 . 2 . . . . 6 Q HG3 . 16210 1 52 . 1 1 6 6 GLN C C 13 176.708 0.15 . 1 . . . . 6 Q C . 16210 1 53 . 1 1 6 6 GLN CA C 13 58.555 0.15 . 1 . . . . 6 Q CA . 16210 1 54 . 1 1 6 6 GLN CB C 13 28.397 0.15 . 1 . . . . 6 Q CB . 16210 1 55 . 1 1 6 6 GLN CG C 13 34.015 0.15 . 1 . . . . 6 Q CG . 16210 1 56 . 1 1 6 6 GLN N N 15 122.944 0.15 . 1 . . . . 6 Q N . 16210 1 57 . 1 1 6 6 GLN NE2 N 15 112.620 0.15 . 1 . . . . 6 Q NE2 . 16210 1 58 . 1 1 7 7 ASN H H 1 8.399 0.05 . 1 . . . . 7 N H . 16210 1 59 . 1 1 7 7 ASN HA H 1 4.848 0.05 . 1 . . . . 7 N HA . 16210 1 60 . 1 1 7 7 ASN HB2 H 1 2.784 0.05 . 2 . . . . 7 N HB2 . 16210 1 61 . 1 1 7 7 ASN HB3 H 1 2.829 0.05 . 2 . . . . 7 N HB3 . 16210 1 62 . 1 1 7 7 ASN HD21 H 1 7.638 0.05 . 2 . . . . 7 N HD21 . 16210 1 63 . 1 1 7 7 ASN HD22 H 1 6.925 0.05 . 2 . . . . 7 N HD22 . 16210 1 64 . 1 1 7 7 ASN C C 13 173.923 0.15 . 1 . . . . 7 N C . 16210 1 65 . 1 1 7 7 ASN CA C 13 51.808 0.15 . 1 . . . . 7 N CA . 16210 1 66 . 1 1 7 7 ASN CB C 13 37.850 0.15 . 1 . . . . 7 N CB . 16210 1 67 . 1 1 7 7 ASN N N 15 115.700 0.15 . 1 . . . . 7 N N . 16210 1 68 . 1 1 7 7 ASN ND2 N 15 112.496 0.15 . 1 . . . . 7 N ND2 . 16210 1 69 . 1 1 8 8 CYS H H 1 7.655 0.05 . 1 . . . . 8 C H . 16210 1 70 . 1 1 8 8 CYS HA H 1 4.947 0.05 . 1 . . . . 8 C HA . 16210 1 71 . 1 1 8 8 CYS HB2 H 1 2.906 0.05 . 2 . . . . 8 C HB2 . 16210 1 72 . 1 1 8 8 CYS HB3 H 1 3.406 0.05 . 2 . . . . 8 C HB3 . 16210 1 73 . 1 1 8 8 CYS C C 13 177.267 0.15 . 1 . . . . 8 C C . 16210 1 74 . 1 1 8 8 CYS CA C 13 59.479 0.15 . 1 . . . . 8 C CA . 16210 1 75 . 1 1 8 8 CYS CB C 13 29.085 0.15 . 1 . . . . 8 C CB . 16210 1 76 . 1 1 8 8 CYS N N 15 122.410 0.15 . 1 . . . . 8 C N . 16210 1 77 . 1 1 9 9 GLN H H 1 9.901 0.05 . 1 . . . . 9 Q H . 16210 1 78 . 1 1 9 9 GLN HA H 1 4.193 0.05 . 1 . . . . 9 Q HA . 16210 1 79 . 1 1 9 9 GLN HB2 H 1 1.830 0.05 . 2 . . . . 9 Q HB2 . 16210 1 80 . 1 1 9 9 GLN HB3 H 1 2.294 0.05 . 2 . . . . 9 Q HB3 . 16210 1 81 . 1 1 9 9 GLN HE21 H 1 6.635 0.05 . 2 . . . . 9 Q HE21 . 16210 1 82 . 1 1 9 9 GLN HE22 H 1 7.592 0.05 . 2 . . . . 9 Q HE22 . 16210 1 83 . 1 1 9 9 GLN HG2 H 1 2.511 0.05 . 2 . . . . 9 Q HG2 . 16210 1 84 . 1 1 9 9 GLN HG3 H 1 2.587 0.05 . 2 . . . . 9 Q HG3 . 16210 1 85 . 1 1 9 9 GLN C C 13 175.088 0.15 . 1 . . . . 9 Q C . 16210 1 86 . 1 1 9 9 GLN CA C 13 56.730 0.15 . 1 . . . . 9 Q CA . 16210 1 87 . 1 1 9 9 GLN CB C 13 28.833 0.15 . 1 . . . . 9 Q CB . 16210 1 88 . 1 1 9 9 GLN CG C 13 34.152 0.15 . 1 . . . . 9 Q CG . 16210 1 89 . 1 1 9 9 GLN N N 15 133.116 0.15 . 1 . . . . 9 Q N . 16210 1 90 . 1 1 9 9 GLN NE2 N 15 111.795 0.15 . 1 . . . . 9 Q NE2 . 16210 1 91 . 1 1 10 10 ARG H H 1 10.013 0.05 . 1 . . . . 10 R H . 16210 1 92 . 1 1 10 10 ARG HA H 1 4.138 0.05 . 1 . . . . 10 R HA . 16210 1 93 . 1 1 10 10 ARG HB2 H 1 1.691 0.05 . 2 . . . . 10 R HB2 . 16210 1 94 . 1 1 10 10 ARG HB3 H 1 1.929 0.05 . 2 . . . . 10 R HB3 . 16210 1 95 . 1 1 10 10 ARG HD2 H 1 3.179 0.05 . 2 . . . . 10 R HD2 . 16210 1 96 . 1 1 10 10 ARG HG2 H 1 1.655 0.05 . 2 . . . . 10 R HG2 . 16210 1 97 . 1 1 10 10 ARG HG3 H 1 1.621 0.05 . 2 . . . . 10 R HG3 . 16210 1 98 . 1 1 10 10 ARG CA C 13 55.426 0.15 . 1 . . . . 10 R CA . 16210 1 99 . 1 1 10 10 ARG CB C 13 28.647 0.15 . 1 . . . . 10 R CB . 16210 1 100 . 1 1 10 10 ARG CD C 13 44.015 0.15 . 1 . . . . 10 R CD . 16210 1 101 . 1 1 10 10 ARG CG C 13 28.032 0.15 . 1 . . . . 10 R CG . 16210 1 102 . 1 1 10 10 ARG N N 15 121.692 0.15 . 1 . . . . 10 R N . 16210 1 103 . 1 1 11 11 PRO HA H 1 4.178 0.05 . 1 . . . . 11 P HA . 16210 1 104 . 1 1 11 11 PRO HB2 H 1 1.574 0.05 . 2 . . . . 11 P HB2 . 16210 1 105 . 1 1 11 11 PRO HB3 H 1 1.962 0.05 . 2 . . . . 11 P HB3 . 16210 1 106 . 1 1 11 11 PRO HD2 H 1 2.774 0.05 . 2 . . . . 11 P HD2 . 16210 1 107 . 1 1 11 11 PRO HD3 H 1 2.895 0.05 . 2 . . . . 11 P HD3 . 16210 1 108 . 1 1 11 11 PRO HG2 H 1 0.997 0.05 . 2 . . . . 11 P HG2 . 16210 1 109 . 1 1 11 11 PRO HG3 H 1 0.956 0.05 . 2 . . . . 11 P HG3 . 16210 1 110 . 1 1 11 11 PRO C C 13 177.355 0.15 . 1 . . . . 11 P C . 16210 1 111 . 1 1 11 11 PRO CA C 13 63.005 0.15 . 1 . . . . 11 P CA . 16210 1 112 . 1 1 11 11 PRO CB C 13 31.662 0.15 . 1 . . . . 11 P CB . 16210 1 113 . 1 1 11 11 PRO CD C 13 51.275 0.15 . 1 . . . . 11 P CD . 16210 1 114 . 1 1 11 11 PRO CG C 13 26.892 0.15 . 1 . . . . 11 P CG . 16210 1 115 . 1 1 12 12 CYS H H 1 8.662 0.05 . 1 . . . . 12 C H . 16210 1 116 . 1 1 12 12 CYS HA H 1 4.629 0.05 . 1 . . . . 12 C HA . 16210 1 117 . 1 1 12 12 CYS HB2 H 1 2.787 0.05 . 2 . . . . 12 C HB2 . 16210 1 118 . 1 1 12 12 CYS HB3 H 1 2.870 0.05 . 2 . . . . 12 C HB3 . 16210 1 119 . 1 1 12 12 CYS C C 13 173.972 0.15 . 1 . . . . 12 C C . 16210 1 120 . 1 1 12 12 CYS CA C 13 58.103 0.15 . 1 . . . . 12 C CA . 16210 1 121 . 1 1 12 12 CYS CB C 13 27.951 0.15 . 1 . . . . 12 C CB . 16210 1 122 . 1 1 12 12 CYS N N 15 120.690 0.15 . 1 . . . . 12 C N . 16210 1 123 . 1 1 13 13 LYS H H 1 7.138 0.05 . 1 . . . . 13 K H . 16210 1 124 . 1 1 13 13 LYS HA H 1 4.406 0.05 . 1 . . . . 13 K HA . 16210 1 125 . 1 1 13 13 LYS HB2 H 1 1.654 0.05 . 2 . . . . 13 K HB2 . 16210 1 126 . 1 1 13 13 LYS HB3 H 1 1.962 0.05 . 2 . . . . 13 K HB3 . 16210 1 127 . 1 1 13 13 LYS HD2 H 1 1.716 0.05 . 2 . . . . 13 K HD2 . 16210 1 128 . 1 1 13 13 LYS HE2 H 1 3.037 0.05 . 2 . . . . 13 K HE2 . 16210 1 129 . 1 1 13 13 LYS HG2 H 1 1.397 0.05 . 2 . . . . 13 K HG2 . 16210 1 130 . 1 1 13 13 LYS HG3 H 1 1.451 0.05 . 2 . . . . 13 K HG3 . 16210 1 131 . 1 1 13 13 LYS C C 13 174.846 0.15 . 1 . . . . 13 K C . 16210 1 132 . 1 1 13 13 LYS CA C 13 55.401 0.15 . 1 . . . . 13 K CA . 16210 1 133 . 1 1 13 13 LYS CB C 13 34.650 0.15 . 1 . . . . 13 K CB . 16210 1 134 . 1 1 13 13 LYS CD C 13 29.129 0.15 . 1 . . . . 13 K CD . 16210 1 135 . 1 1 13 13 LYS CE C 13 42.169 0.15 . 1 . . . . 13 K CE . 16210 1 136 . 1 1 13 13 LYS CG C 13 24.877 0.15 . 1 . . . . 13 K CG . 16210 1 137 . 1 1 13 13 LYS N N 15 121.573 0.15 . 1 . . . . 13 K N . 16210 1 138 . 1 1 14 14 ASP H H 1 8.395 0.05 . 1 . . . . 14 D H . 16210 1 139 . 1 1 14 14 ASP HA H 1 4.301 0.05 . 1 . . . . 14 D HA . 16210 1 140 . 1 1 14 14 ASP HB2 H 1 2.659 0.05 . 2 . . . . 14 D HB2 . 16210 1 141 . 1 1 14 14 ASP HB3 H 1 2.767 0.05 . 2 . . . . 14 D HB3 . 16210 1 142 . 1 1 14 14 ASP C C 13 176.114 0.15 . 1 . . . . 14 D C . 16210 1 143 . 1 1 14 14 ASP CA C 13 57.107 0.15 . 1 . . . . 14 D CA . 16210 1 144 . 1 1 14 14 ASP CB C 13 40.801 0.15 . 1 . . . . 14 D CB . 16210 1 145 . 1 1 14 14 ASP N N 15 118.919 0.15 . 1 . . . . 14 D N . 16210 1 146 . 1 1 15 15 LYS H H 1 7.593 0.05 . 1 . . . . 15 K H . 16210 1 147 . 1 1 15 15 LYS HA H 1 4.818 0.05 . 1 . . . . 15 K HA . 16210 1 148 . 1 1 15 15 LYS HB2 H 1 1.528 0.05 . 2 . . . . 15 K HB2 . 16210 1 149 . 1 1 15 15 LYS HB3 H 1 1.680 0.05 . 2 . . . . 15 K HB3 . 16210 1 150 . 1 1 15 15 LYS HD2 H 1 1.563 0.05 . 2 . . . . 15 K HD2 . 16210 1 151 . 1 1 15 15 LYS HD3 H 1 1.653 0.05 . 2 . . . . 15 K HD3 . 16210 1 152 . 1 1 15 15 LYS HE2 H 1 2.941 0.05 . 2 . . . . 15 K HE2 . 16210 1 153 . 1 1 15 15 LYS HG2 H 1 1.265 0.05 . 2 . . . . 15 K HG2 . 16210 1 154 . 1 1 15 15 LYS HG3 H 1 1.348 0.05 . 2 . . . . 15 K HG3 . 16210 1 155 . 1 1 15 15 LYS C C 13 175.145 0.15 . 1 . . . . 15 K C . 16210 1 156 . 1 1 15 15 LYS CA C 13 55.491 0.15 . 1 . . . . 15 K CA . 16210 1 157 . 1 1 15 15 LYS CB C 13 34.485 0.15 . 1 . . . . 15 K CB . 16210 1 158 . 1 1 15 15 LYS CD C 13 29.227 0.15 . 1 . . . . 15 K CD . 16210 1 159 . 1 1 15 15 LYS CE C 13 42.144 0.15 . 1 . . . . 15 K CE . 16210 1 160 . 1 1 15 15 LYS CG C 13 24.816 0.15 . 1 . . . . 15 K CG . 16210 1 161 . 1 1 15 15 LYS N N 15 117.259 0.15 . 1 . . . . 15 K N . 16210 1 162 . 1 1 16 16 VAL H H 1 8.811 0.05 . 1 . . . . 16 V H . 16210 1 163 . 1 1 16 16 VAL HA H 1 4.083 0.05 . 1 . . . . 16 V HA . 16210 1 164 . 1 1 16 16 VAL HB H 1 1.994 0.05 . 1 . . . . 16 V HB . 16210 1 165 . 1 1 16 16 VAL HG11 H 1 0.664 0.05 . 2 . . . . 16 V QG1 . 16210 1 166 . 1 1 16 16 VAL HG12 H 1 0.664 0.05 . 2 . . . . 16 V QG1 . 16210 1 167 . 1 1 16 16 VAL HG13 H 1 0.664 0.05 . 2 . . . . 16 V QG1 . 16210 1 168 . 1 1 16 16 VAL HG21 H 1 0.413 0.05 . 2 . . . . 16 V QG2 . 16210 1 169 . 1 1 16 16 VAL HG22 H 1 0.413 0.05 . 2 . . . . 16 V QG2 . 16210 1 170 . 1 1 16 16 VAL HG23 H 1 0.413 0.05 . 2 . . . . 16 V QG2 . 16210 1 171 . 1 1 16 16 VAL C C 13 174.356 0.15 . 1 . . . . 16 V C . 16210 1 172 . 1 1 16 16 VAL CA C 13 61.679 0.15 . 1 . . . . 16 V CA . 16210 1 173 . 1 1 16 16 VAL CB C 13 34.315 0.15 . 1 . . . . 16 V CB . 16210 1 174 . 1 1 16 16 VAL CG1 C 13 21.802 0.15 . 2 . . . . 16 V CG1 . 16210 1 175 . 1 1 16 16 VAL CG2 C 13 22.213 0.15 . 2 . . . . 16 V CG2 . 16210 1 176 . 1 1 16 16 VAL N N 15 123.375 0.15 . 1 . . . . 16 V N . 16210 1 177 . 1 1 17 17 ASP H H 1 7.938 0.05 . 1 . . . . 17 D H . 16210 1 178 . 1 1 17 17 ASP HA H 1 5.639 0.05 . 1 . . . . 17 D HA . 16210 1 179 . 1 1 17 17 ASP HB2 H 1 2.414 0.05 . 2 . . . . 17 D HB2 . 16210 1 180 . 1 1 17 17 ASP HB3 H 1 2.842 0.05 . 2 . . . . 17 D HB3 . 16210 1 181 . 1 1 17 17 ASP C C 13 177.550 0.15 . 1 . . . . 17 D C . 16210 1 182 . 1 1 17 17 ASP CA C 13 54.991 0.15 . 1 . . . . 17 D CA . 16210 1 183 . 1 1 17 17 ASP CB C 13 43.020 0.15 . 1 . . . . 17 D CB . 16210 1 184 . 1 1 17 17 ASP N N 15 124.698 0.15 . 1 . . . . 17 D N . 16210 1 185 . 1 1 18 18 TRP H H 1 9.636 0.05 . 1 . . . . 18 W H . 16210 1 186 . 1 1 18 18 TRP HA H 1 5.793 0.05 . 1 . . . . 18 W HA . 16210 1 187 . 1 1 18 18 TRP HB2 H 1 3.766 0.05 . 2 . . . . 18 W HB2 . 16210 1 188 . 1 1 18 18 TRP HB3 H 1 3.015 0.05 . 2 . . . . 18 W HB3 . 16210 1 189 . 1 1 18 18 TRP HD1 H 1 7.444 0.05 . 1 . . . . 18 W HD1 . 16210 1 190 . 1 1 18 18 TRP HE1 H 1 10.879 0.05 . 1 . . . . 18 W HE1 . 16210 1 191 . 1 1 18 18 TRP HE3 H 1 7.302 0.05 . 1 . . . . 18 W HE3 . 16210 1 192 . 1 1 18 18 TRP HH2 H 1 6.846 0.05 . 1 . . . . 18 W HH2 . 16210 1 193 . 1 1 18 18 TRP HZ2 H 1 7.442 0.05 . 1 . . . . 18 W HZ2 . 16210 1 194 . 1 1 18 18 TRP HZ3 H 1 6.527 0.05 . 1 . . . . 18 W HZ3 . 16210 1 195 . 1 1 18 18 TRP C C 13 176.051 0.15 . 1 . . . . 18 W C . 16210 1 196 . 1 1 18 18 TRP CA C 13 56.881 0.15 . 1 . . . . 18 W CA . 16210 1 197 . 1 1 18 18 TRP CB C 13 34.097 0.15 . 1 . . . . 18 W CB . 16210 1 198 . 1 1 18 18 TRP CD1 C 13 128.127 0.15 . 1 . . . . 18 W CD1 . 16210 1 199 . 1 1 18 18 TRP CE3 C 13 119.926 0.15 . 1 . . . . 18 W CE3 . 16210 1 200 . 1 1 18 18 TRP CH2 C 13 124.852 0.15 . 1 . . . . 18 W CH2 . 16210 1 201 . 1 1 18 18 TRP CZ2 C 13 114.393 0.15 . 1 . . . . 18 W CZ2 . 16210 1 202 . 1 1 18 18 TRP CZ3 C 13 122.249 0.15 . 1 . . . . 18 W CZ3 . 16210 1 203 . 1 1 18 18 TRP N N 15 123.330 0.15 . 1 . . . . 18 W N . 16210 1 204 . 1 1 18 18 TRP NE1 N 15 135.184 0.15 . 1 . . . . 18 W NE1 . 16210 1 205 . 1 1 19 19 VAL H H 1 10.592 0.05 . 1 . . . . 19 V H . 16210 1 206 . 1 1 19 19 VAL HA H 1 5.409 0.05 . 1 . . . . 19 V HA . 16210 1 207 . 1 1 19 19 VAL HB H 1 1.753 0.05 . 1 . . . . 19 V HB . 16210 1 208 . 1 1 19 19 VAL HG11 H 1 0.938 0.05 . 2 . . . . 19 V QG1 . 16210 1 209 . 1 1 19 19 VAL HG12 H 1 0.938 0.05 . 2 . . . . 19 V QG1 . 16210 1 210 . 1 1 19 19 VAL HG13 H 1 0.938 0.05 . 2 . . . . 19 V QG1 . 16210 1 211 . 1 1 19 19 VAL HG21 H 1 0.368 0.05 . 2 . . . . 19 V QG2 . 16210 1 212 . 1 1 19 19 VAL HG22 H 1 0.368 0.05 . 2 . . . . 19 V QG2 . 16210 1 213 . 1 1 19 19 VAL HG23 H 1 0.368 0.05 . 2 . . . . 19 V QG2 . 16210 1 214 . 1 1 19 19 VAL C C 13 170.168 0.15 . 1 . . . . 19 V C . 16210 1 215 . 1 1 19 19 VAL CA C 13 60.297 0.15 . 1 . . . . 19 V CA . 16210 1 216 . 1 1 19 19 VAL CB C 13 36.269 0.15 . 1 . . . . 19 V CB . 16210 1 217 . 1 1 19 19 VAL CG1 C 13 23.104 0.15 . 2 . . . . 19 V CG1 . 16210 1 218 . 1 1 19 19 VAL CG2 C 13 18.503 0.15 . 2 . . . . 19 V CG2 . 16210 1 219 . 1 1 19 19 VAL N N 15 122.558 0.15 . 1 . . . . 19 V N . 16210 1 220 . 1 1 20 20 GLN H H 1 8.359 0.05 . 1 . . . . 20 Q H . 16210 1 221 . 1 1 20 20 GLN HA H 1 4.728 0.05 . 1 . . . . 20 Q HA . 16210 1 222 . 1 1 20 20 GLN HB2 H 1 1.182 0.05 . 2 . . . . 20 Q HB2 . 16210 1 223 . 1 1 20 20 GLN HB3 H 1 -0.992 0.05 . 2 . . . . 20 Q HB3 . 16210 1 224 . 1 1 20 20 GLN HE21 H 1 5.969 0.05 . 2 . . . . 20 Q HE21 . 16210 1 225 . 1 1 20 20 GLN HE22 H 1 6.871 0.05 . 2 . . . . 20 Q HE22 . 16210 1 226 . 1 1 20 20 GLN HG2 H 1 1.732 0.05 . 2 . . . . 20 Q HG2 . 16210 1 227 . 1 1 20 20 GLN HG3 H 1 0.500 0.05 . 2 . . . . 20 Q HG3 . 16210 1 228 . 1 1 20 20 GLN C C 13 176.280 0.15 . 1 . . . . 20 Q C . 16210 1 229 . 1 1 20 20 GLN CA C 13 53.251 0.15 . 1 . . . . 20 Q CA . 16210 1 230 . 1 1 20 20 GLN CB C 13 28.640 0.15 . 1 . . . . 20 Q CB . 16210 1 231 . 1 1 20 20 GLN CG C 13 32.150 0.15 . 1 . . . . 20 Q CG . 16210 1 232 . 1 1 20 20 GLN N N 15 132.425 0.15 . 1 . . . . 20 Q N . 16210 1 233 . 1 1 20 20 GLN NE2 N 15 104.074 0.15 . 1 . . . . 20 Q NE2 . 16210 1 234 . 1 1 21 21 CYS H H 1 8.618 0.05 . 1 . . . . 21 C H . 16210 1 235 . 1 1 21 21 CYS HA H 1 4.601 0.05 . 1 . . . . 21 C HA . 16210 1 236 . 1 1 21 21 CYS HB2 H 1 3.437 0.05 . 2 . . . . 21 C HB2 . 16210 1 237 . 1 1 21 21 CYS HB3 H 1 3.136 0.05 . 2 . . . . 21 C HB3 . 16210 1 238 . 1 1 21 21 CYS C C 13 177.580 0.15 . 1 . . . . 21 C C . 16210 1 239 . 1 1 21 21 CYS CA C 13 61.339 0.15 . 1 . . . . 21 C CA . 16210 1 240 . 1 1 21 21 CYS CB C 13 32.597 0.15 . 1 . . . . 21 C CB . 16210 1 241 . 1 1 21 21 CYS N N 15 128.017 0.15 . 1 . . . . 21 C N . 16210 1 242 . 1 1 22 22 ASP H H 1 10.211 0.05 . 1 . . . . 22 D H . 16210 1 243 . 1 1 22 22 ASP HA H 1 4.926 0.05 . 1 . . . . 22 D HA . 16210 1 244 . 1 1 22 22 ASP HB2 H 1 2.340 0.05 . 2 . . . . 22 D HB2 . 16210 1 245 . 1 1 22 22 ASP HB3 H 1 2.902 0.05 . 2 . . . . 22 D HB3 . 16210 1 246 . 1 1 22 22 ASP C C 13 177.366 0.15 . 1 . . . . 22 D C . 16210 1 247 . 1 1 22 22 ASP CA C 13 56.782 0.15 . 1 . . . . 22 D CA . 16210 1 248 . 1 1 22 22 ASP CB C 13 43.715 0.15 . 1 . . . . 22 D CB . 16210 1 249 . 1 1 22 22 ASP N N 15 128.881 0.15 . 1 . . . . 22 D N . 16210 1 250 . 1 1 23 23 GLY H H 1 11.136 0.05 . 1 . . . . 23 G H . 16210 1 251 . 1 1 23 23 GLY HA2 H 1 3.556 0.05 . 2 . . . . 23 G HA2 . 16210 1 252 . 1 1 23 23 GLY HA3 H 1 4.026 0.05 . 2 . . . . 23 G HA3 . 16210 1 253 . 1 1 23 23 GLY C C 13 173.584 0.15 . 1 . . . . 23 G C . 16210 1 254 . 1 1 23 23 GLY CA C 13 45.651 0.15 . 1 . . . . 23 G CA . 16210 1 255 . 1 1 23 23 GLY N N 15 117.638 0.15 . 1 . . . . 23 G N . 16210 1 256 . 1 1 24 24 GLY H H 1 8.906 0.05 . 1 . . . . 24 G H . 16210 1 257 . 1 1 24 24 GLY HA2 H 1 3.451 0.05 . 2 . . . . 24 G HA2 . 16210 1 258 . 1 1 24 24 GLY HA3 H 1 4.722 0.05 . 2 . . . . 24 G HA3 . 16210 1 259 . 1 1 24 24 GLY C C 13 175.467 0.15 . 1 . . . . 24 G C . 16210 1 260 . 1 1 24 24 GLY CA C 13 45.165 0.15 . 1 . . . . 24 G CA . 16210 1 261 . 1 1 24 24 GLY N N 15 109.634 0.15 . 1 . . . . 24 G N . 16210 1 262 . 1 1 25 25 CYS H H 1 7.599 0.05 . 1 . . . . 25 C H . 16210 1 263 . 1 1 25 25 CYS HA H 1 4.450 0.05 . 1 . . . . 25 C HA . 16210 1 264 . 1 1 25 25 CYS HB2 H 1 3.217 0.05 . 2 . . . . 25 C HB2 . 16210 1 265 . 1 1 25 25 CYS HB3 H 1 2.681 0.05 . 2 . . . . 25 C HB3 . 16210 1 266 . 1 1 25 25 CYS C C 13 175.747 0.15 . 1 . . . . 25 C C . 16210 1 267 . 1 1 25 25 CYS CA C 13 60.192 0.15 . 1 . . . . 25 C CA . 16210 1 268 . 1 1 25 25 CYS CB C 13 30.266 0.15 . 1 . . . . 25 C CB . 16210 1 269 . 1 1 25 25 CYS N N 15 119.707 0.15 . 1 . . . . 25 C N . 16210 1 270 . 1 1 26 26 ASP H H 1 8.156 0.05 . 1 . . . . 26 D H . 16210 1 271 . 1 1 26 26 ASP HA H 1 4.364 0.05 . 1 . . . . 26 D HA . 16210 1 272 . 1 1 26 26 ASP HB2 H 1 2.982 0.05 . 2 . . . . 26 D HB2 . 16210 1 273 . 1 1 26 26 ASP HB3 H 1 2.701 0.05 . 2 . . . . 26 D HB3 . 16210 1 274 . 1 1 26 26 ASP C C 13 175.426 0.15 . 1 . . . . 26 D C . 16210 1 275 . 1 1 26 26 ASP CA C 13 56.106 0.15 . 1 . . . . 26 D CA . 16210 1 276 . 1 1 26 26 ASP CB C 13 40.889 0.15 . 1 . . . . 26 D CB . 16210 1 277 . 1 1 26 26 ASP N N 15 118.432 0.15 . 1 . . . . 26 D N . 16210 1 278 . 1 1 27 27 GLU H H 1 9.181 0.05 . 1 . . . . 27 E H . 16210 1 279 . 1 1 27 27 GLU HA H 1 4.379 0.05 . 1 . . . . 27 E HA . 16210 1 280 . 1 1 27 27 GLU HB2 H 1 1.569 0.05 . 2 . . . . 27 E HB2 . 16210 1 281 . 1 1 27 27 GLU HB3 H 1 2.374 0.05 . 2 . . . . 27 E HB3 . 16210 1 282 . 1 1 27 27 GLU HG2 H 1 2.177 0.05 . 2 . . . . 27 E HG2 . 16210 1 283 . 1 1 27 27 GLU HG3 H 1 2.414 0.05 . 2 . . . . 27 E HG3 . 16210 1 284 . 1 1 27 27 GLU C C 13 175.329 0.15 . 1 . . . . 27 E C . 16210 1 285 . 1 1 27 27 GLU CA C 13 58.179 0.15 . 1 . . . . 27 E CA . 16210 1 286 . 1 1 27 27 GLU CB C 13 30.604 0.15 . 1 . . . . 27 E CB . 16210 1 287 . 1 1 27 27 GLU CG C 13 36.989 0.15 . 1 . . . . 27 E CG . 16210 1 288 . 1 1 27 27 GLU N N 15 122.798 0.15 . 1 . . . . 27 E N . 16210 1 289 . 1 1 28 28 TRP H H 1 8.472 0.05 . 1 . . . . 28 W H . 16210 1 290 . 1 1 28 28 TRP HA H 1 4.934 0.05 . 1 . . . . 28 W HA . 16210 1 291 . 1 1 28 28 TRP HB2 H 1 2.969 0.05 . 2 . . . . 28 W HB2 . 16210 1 292 . 1 1 28 28 TRP HB3 H 1 3.186 0.05 . 2 . . . . 28 W HB3 . 16210 1 293 . 1 1 28 28 TRP HD1 H 1 7.242 0.05 . 1 . . . . 28 W HD1 . 16210 1 294 . 1 1 28 28 TRP HE1 H 1 10.197 0.05 . 1 . . . . 28 W HE1 . 16210 1 295 . 1 1 28 28 TRP HE3 H 1 7.450 0.05 . 1 . . . . 28 W HE3 . 16210 1 296 . 1 1 28 28 TRP HH2 H 1 6.670 0.05 . 1 . . . . 28 W HH2 . 16210 1 297 . 1 1 28 28 TRP HZ2 H 1 7.266 0.05 . 1 . . . . 28 W HZ2 . 16210 1 298 . 1 1 28 28 TRP HZ3 H 1 6.690 0.05 . 1 . . . . 28 W HZ3 . 16210 1 299 . 1 1 28 28 TRP C C 13 175.838 0.15 . 1 . . . . 28 W C . 16210 1 300 . 1 1 28 28 TRP CA C 13 57.313 0.15 . 1 . . . . 28 W CA . 16210 1 301 . 1 1 28 28 TRP CB C 13 31.956 0.15 . 1 . . . . 28 W CB . 16210 1 302 . 1 1 28 28 TRP CD1 C 13 127.659 0.15 . 1 . . . . 28 W CD1 . 16210 1 303 . 1 1 28 28 TRP CE3 C 13 118.748 0.15 . 1 . . . . 28 W CE3 . 16210 1 304 . 1 1 28 28 TRP CH2 C 13 123.446 0.15 . 1 . . . . 28 W CH2 . 16210 1 305 . 1 1 28 28 TRP CZ2 C 13 116.821 0.15 . 1 . . . . 28 W CZ2 . 16210 1 306 . 1 1 28 28 TRP CZ3 C 13 122.719 0.15 . 1 . . . . 28 W CZ3 . 16210 1 307 . 1 1 28 28 TRP N N 15 117.567 0.15 . 1 . . . . 28 W N . 16210 1 308 . 1 1 28 28 TRP NE1 N 15 131.536 0.15 . 1 . . . . 28 W NE1 . 16210 1 309 . 1 1 29 29 PHE H H 1 9.792 0.05 . 1 . . . . 29 F H . 16210 1 310 . 1 1 29 29 PHE HA H 1 4.865 0.05 . 1 . . . . 29 F HA . 16210 1 311 . 1 1 29 29 PHE HB2 H 1 2.773 0.05 . 2 . . . . 29 F HB2 . 16210 1 312 . 1 1 29 29 PHE HB3 H 1 3.023 0.05 . 2 . . . . 29 F HB3 . 16210 1 313 . 1 1 29 29 PHE HD2 H 1 7.277 0.05 . 4 . . . . 29 F HD2 . 16210 1 314 . 1 1 29 29 PHE HE1 H 1 7.619 0.05 . 4 . . . . 29 F HE1 . 16210 1 315 . 1 1 29 29 PHE HZ H 1 7.190 0.05 . 4 . . . . 29 F HZ . 16210 1 316 . 1 1 29 29 PHE C C 13 176.573 0.15 . 1 . . . . 29 F C . 16210 1 317 . 1 1 29 29 PHE CA C 13 56.788 0.15 . 1 . . . . 29 F CA . 16210 1 318 . 1 1 29 29 PHE CB C 13 42.755 0.15 . 1 . . . . 29 F CB . 16210 1 319 . 1 1 29 29 PHE CD2 C 13 132.786 0.15 . 4 . . . . 29 F CD2 . 16210 1 320 . 1 1 29 29 PHE CE1 C 13 130.543 0.15 . 4 . . . . 29 F CE1 . 16210 1 321 . 1 1 29 29 PHE CZ C 13 131.485 0.15 . 4 . . . . 29 F CZ . 16210 1 322 . 1 1 29 29 PHE N N 15 120.754 0.15 . 1 . . . . 29 F N . 16210 1 323 . 1 1 30 30 HIS H H 1 9.889 0.05 . 1 . . . . 30 H H . 16210 1 324 . 1 1 30 30 HIS HA H 1 4.383 0.05 . 1 . . . . 30 H HA . 16210 1 325 . 1 1 30 30 HIS HB2 H 1 3.013 0.05 . 2 . . . . 30 H HB2 . 16210 1 326 . 1 1 30 30 HIS HB3 H 1 4.399 0.05 . 2 . . . . 30 H HB3 . 16210 1 327 . 1 1 30 30 HIS HE1 H 1 7.598 0.05 . 1 . . . . 30 H HE1 . 16210 1 328 . 1 1 30 30 HIS C C 13 177.229 0.15 . 1 . . . . 30 H C . 16210 1 329 . 1 1 30 30 HIS CA C 13 57.127 0.15 . 1 . . . . 30 H CA . 16210 1 330 . 1 1 30 30 HIS CB C 13 29.589 0.15 . 1 . . . . 30 H CB . 16210 1 331 . 1 1 30 30 HIS CE1 C 13 137.967 0.15 . 1 . . . . 30 H CE1 . 16210 1 332 . 1 1 30 30 HIS N N 15 124.925 0.15 . 1 . . . . 30 H N . 16210 1 333 . 1 1 31 31 GLN H H 1 8.636 0.05 . 1 . . . . 31 Q H . 16210 1 334 . 1 1 31 31 GLN HA H 1 3.563 0.05 . 1 . . . . 31 Q HA . 16210 1 335 . 1 1 31 31 GLN HB2 H 1 1.638 0.05 . 2 . . . . 31 Q HB2 . 16210 1 336 . 1 1 31 31 GLN HB3 H 1 2.505 0.05 . 2 . . . . 31 Q HB3 . 16210 1 337 . 1 1 31 31 GLN HE21 H 1 7.355 0.05 . 2 . . . . 31 Q HE21 . 16210 1 338 . 1 1 31 31 GLN HE22 H 1 6.435 0.05 . 2 . . . . 31 Q HE22 . 16210 1 339 . 1 1 31 31 GLN HG2 H 1 1.704 0.05 . 2 . . . . 31 Q HG2 . 16210 1 340 . 1 1 31 31 GLN HG3 H 1 1.855 0.05 . 2 . . . . 31 Q HG3 . 16210 1 341 . 1 1 31 31 GLN C C 13 178.836 0.15 . 1 . . . . 31 Q C . 16210 1 342 . 1 1 31 31 GLN CA C 13 60.702 0.15 . 1 . . . . 31 Q CA . 16210 1 343 . 1 1 31 31 GLN CB C 13 26.688 0.15 . 1 . . . . 31 Q CB . 16210 1 344 . 1 1 31 31 GLN CG C 13 35.552 0.15 . 1 . . . . 31 Q CG . 16210 1 345 . 1 1 31 31 GLN N N 15 124.356 0.15 . 1 . . . . 31 Q N . 16210 1 346 . 1 1 31 31 GLN NE2 N 15 106.419 0.15 . 1 . . . . 31 Q NE2 . 16210 1 347 . 1 1 32 32 VAL H H 1 8.975 0.05 . 1 . . . . 32 V H . 16210 1 348 . 1 1 32 32 VAL HA H 1 4.096 0.05 . 1 . . . . 32 V HA . 16210 1 349 . 1 1 32 32 VAL HB H 1 2.110 0.05 . 1 . . . . 32 V HB . 16210 1 350 . 1 1 32 32 VAL HG11 H 1 1.006 0.05 . 2 . . . . 32 V QG1 . 16210 1 351 . 1 1 32 32 VAL HG12 H 1 1.006 0.05 . 2 . . . . 32 V QG1 . 16210 1 352 . 1 1 32 32 VAL HG13 H 1 1.006 0.05 . 2 . . . . 32 V QG1 . 16210 1 353 . 1 1 32 32 VAL HG21 H 1 0.959 0.05 . 2 . . . . 32 V QG2 . 16210 1 354 . 1 1 32 32 VAL HG22 H 1 0.959 0.05 . 2 . . . . 32 V QG2 . 16210 1 355 . 1 1 32 32 VAL HG23 H 1 0.959 0.05 . 2 . . . . 32 V QG2 . 16210 1 356 . 1 1 32 32 VAL CA C 13 64.568 0.15 . 1 . . . . 32 V CA . 16210 1 357 . 1 1 32 32 VAL CB C 13 31.689 0.15 . 1 . . . . 32 V CB . 16210 1 358 . 1 1 32 32 VAL CG1 C 13 20.754 0.15 . 2 . . . . 32 V CG1 . 16210 1 359 . 1 1 32 32 VAL CG2 C 13 20.736 0.15 . 2 . . . . 32 V CG2 . 16210 1 360 . 1 1 32 32 VAL N N 15 114.507 0.15 . 1 . . . . 32 V N . 16210 1 361 . 1 1 33 33 CYS H H 1 6.770 0.05 . 1 . . . . 33 C H . 16210 1 362 . 1 1 33 33 CYS HA H 1 4.139 0.05 . 1 . . . . 33 C HA . 16210 1 363 . 1 1 33 33 CYS HB2 H 1 3.087 0.05 . 2 . . . . 33 C HB2 . 16210 1 364 . 1 1 33 33 CYS HB3 H 1 3.168 0.05 . 2 . . . . 33 C HB3 . 16210 1 365 . 1 1 33 33 CYS C C 13 177.175 0.15 . 1 . . . . 33 C C . 16210 1 366 . 1 1 33 33 CYS CA C 13 62.799 0.15 . 1 . . . . 33 C CA . 16210 1 367 . 1 1 33 33 CYS CB C 13 29.256 0.15 . 1 . . . . 33 C CB . 16210 1 368 . 1 1 33 33 CYS N N 15 120.275 0.15 . 1 . . . . 33 C N . 16210 1 369 . 1 1 34 34 VAL H H 1 7.144 0.05 . 1 . . . . 34 V H . 16210 1 370 . 1 1 34 34 VAL HA H 1 4.599 0.05 . 1 . . . . 34 V HA . 16210 1 371 . 1 1 34 34 VAL HB H 1 2.505 0.05 . 1 . . . . 34 V HB . 16210 1 372 . 1 1 34 34 VAL HG11 H 1 0.471 0.05 . 2 . . . . 34 V QG1 . 16210 1 373 . 1 1 34 34 VAL HG12 H 1 0.471 0.05 . 2 . . . . 34 V QG1 . 16210 1 374 . 1 1 34 34 VAL HG13 H 1 0.471 0.05 . 2 . . . . 34 V QG1 . 16210 1 375 . 1 1 34 34 VAL HG21 H 1 0.812 0.05 . 2 . . . . 34 V QG2 . 16210 1 376 . 1 1 34 34 VAL HG22 H 1 0.812 0.05 . 2 . . . . 34 V QG2 . 16210 1 377 . 1 1 34 34 VAL HG23 H 1 0.812 0.05 . 2 . . . . 34 V QG2 . 16210 1 378 . 1 1 34 34 VAL C C 13 176.099 0.15 . 1 . . . . 34 V C . 16210 1 379 . 1 1 34 34 VAL CA C 13 60.218 0.15 . 1 . . . . 34 V CA . 16210 1 380 . 1 1 34 34 VAL CB C 13 31.918 0.15 . 1 . . . . 34 V CB . 16210 1 381 . 1 1 34 34 VAL CG1 C 13 17.854 0.15 . 2 . . . . 34 V CG1 . 16210 1 382 . 1 1 34 34 VAL CG2 C 13 23.132 0.15 . 2 . . . . 34 V CG2 . 16210 1 383 . 1 1 34 34 VAL N N 15 106.458 0.15 . 1 . . . . 34 V N . 16210 1 384 . 1 1 35 35 GLY H H 1 7.519 0.05 . 1 . . . . 35 G H . 16210 1 385 . 1 1 35 35 GLY HA2 H 1 3.897 0.05 . 2 . . . . 35 G HA2 . 16210 1 386 . 1 1 35 35 GLY HA3 H 1 3.954 0.05 . 2 . . . . 35 G HA3 . 16210 1 387 . 1 1 35 35 GLY C C 13 174.669 0.15 . 1 . . . . 35 G C . 16210 1 388 . 1 1 35 35 GLY CA C 13 47.173 0.15 . 1 . . . . 35 G CA . 16210 1 389 . 1 1 35 35 GLY N N 15 110.261 0.15 . 1 . . . . 35 G N . 16210 1 390 . 1 1 36 36 VAL H H 1 7.556 0.05 . 1 . . . . 36 V H . 16210 1 391 . 1 1 36 36 VAL HA H 1 4.480 0.05 . 1 . . . . 36 V HA . 16210 1 392 . 1 1 36 36 VAL HB H 1 1.681 0.05 . 1 . . . . 36 V HB . 16210 1 393 . 1 1 36 36 VAL HG11 H 1 0.775 0.05 . 2 . . . . 36 V QG1 . 16210 1 394 . 1 1 36 36 VAL HG12 H 1 0.775 0.05 . 2 . . . . 36 V QG1 . 16210 1 395 . 1 1 36 36 VAL HG13 H 1 0.775 0.05 . 2 . . . . 36 V QG1 . 16210 1 396 . 1 1 36 36 VAL HG21 H 1 0.704 0.05 . 2 . . . . 36 V QG2 . 16210 1 397 . 1 1 36 36 VAL HG22 H 1 0.704 0.05 . 2 . . . . 36 V QG2 . 16210 1 398 . 1 1 36 36 VAL HG23 H 1 0.704 0.05 . 2 . . . . 36 V QG2 . 16210 1 399 . 1 1 36 36 VAL C C 13 174.103 0.15 . 1 . . . . 36 V C . 16210 1 400 . 1 1 36 36 VAL CA C 13 60.273 0.15 . 1 . . . . 36 V CA . 16210 1 401 . 1 1 36 36 VAL CB C 13 34.388 0.15 . 1 . . . . 36 V CB . 16210 1 402 . 1 1 36 36 VAL CG1 C 13 21.516 0.15 . 2 . . . . 36 V CG1 . 16210 1 403 . 1 1 36 36 VAL CG2 C 13 21.917 0.15 . 2 . . . . 36 V CG2 . 16210 1 404 . 1 1 36 36 VAL N N 15 117.579 0.15 . 1 . . . . 36 V N . 16210 1 405 . 1 1 37 37 SER H H 1 8.097 0.05 . 1 . . . . 37 S H . 16210 1 406 . 1 1 37 37 SER HA H 1 4.846 0.05 . 1 . . . . 37 S HA . 16210 1 407 . 1 1 37 37 SER HB2 H 1 4.302 0.05 . 2 . . . . 37 S HB2 . 16210 1 408 . 1 1 37 37 SER HB3 H 1 3.964 0.05 . 2 . . . . 37 S HB3 . 16210 1 409 . 1 1 37 37 SER CA C 13 55.675 0.15 . 1 . . . . 37 S CA . 16210 1 410 . 1 1 37 37 SER CB C 13 63.614 0.15 . 1 . . . . 37 S CB . 16210 1 411 . 1 1 37 37 SER N N 15 122.439 0.15 . 1 . . . . 37 S N . 16210 1 412 . 1 1 38 38 PRO HA H 1 4.467 0.05 . 1 . . . . 38 P HA . 16210 1 413 . 1 1 38 38 PRO HB2 H 1 1.908 0.05 . 2 . . . . 38 P HB2 . 16210 1 414 . 1 1 38 38 PRO HB3 H 1 2.452 0.05 . 2 . . . . 38 P HB3 . 16210 1 415 . 1 1 38 38 PRO HD2 H 1 3.879 0.05 . 2 . . . . 38 P HD2 . 16210 1 416 . 1 1 38 38 PRO HD3 H 1 3.982 0.05 . 2 . . . . 38 P HD3 . 16210 1 417 . 1 1 38 38 PRO HG2 H 1 2.136 0.05 . 2 . . . . 38 P HG2 . 16210 1 418 . 1 1 38 38 PRO C C 13 179.393 0.15 . 1 . . . . 38 P C . 16210 1 419 . 1 1 38 38 PRO CA C 13 65.685 0.15 . 1 . . . . 38 P CA . 16210 1 420 . 1 1 38 38 PRO CB C 13 32.027 0.15 . 1 . . . . 38 P CB . 16210 1 421 . 1 1 38 38 PRO CD C 13 50.526 0.15 . 1 . . . . 38 P CD . 16210 1 422 . 1 1 38 38 PRO CG C 13 27.924 0.15 . 1 . . . . 38 P CG . 16210 1 423 . 1 1 39 39 GLU H H 1 8.536 0.05 . 1 . . . . 39 E H . 16210 1 424 . 1 1 39 39 GLU HA H 1 4.080 0.05 . 1 . . . . 39 E HA . 16210 1 425 . 1 1 39 39 GLU HB2 H 1 2.019 0.05 . 2 . . . . 39 E HB2 . 16210 1 426 . 1 1 39 39 GLU HB3 H 1 1.964 0.05 . 2 . . . . 39 E HB3 . 16210 1 427 . 1 1 39 39 GLU HG2 H 1 2.274 0.05 . 2 . . . . 39 E HG2 . 16210 1 428 . 1 1 39 39 GLU HG3 H 1 2.359 0.05 . 2 . . . . 39 E HG3 . 16210 1 429 . 1 1 39 39 GLU C C 13 178.722 0.15 . 1 . . . . 39 E C . 16210 1 430 . 1 1 39 39 GLU CA C 13 59.711 0.15 . 1 . . . . 39 E CA . 16210 1 431 . 1 1 39 39 GLU CB C 13 28.947 0.15 . 1 . . . . 39 E CB . 16210 1 432 . 1 1 39 39 GLU CG C 13 36.836 0.15 . 1 . . . . 39 E CG . 16210 1 433 . 1 1 39 39 GLU N N 15 116.083 0.15 . 1 . . . . 39 E N . 16210 1 434 . 1 1 40 40 MET H H 1 7.578 0.05 . 1 . . . . 40 M H . 16210 1 435 . 1 1 40 40 MET HA H 1 4.224 0.05 . 1 . . . . 40 M HA . 16210 1 436 . 1 1 40 40 MET HB2 H 1 2.175 0.05 . 2 . . . . 40 M HB2 . 16210 1 437 . 1 1 40 40 MET HG2 H 1 2.573 0.05 . 2 . . . . 40 M HG2 . 16210 1 438 . 1 1 40 40 MET HG3 H 1 2.609 0.05 . 2 . . . . 40 M HG3 . 16210 1 439 . 1 1 40 40 MET C C 13 178.433 0.15 . 1 . . . . 40 M C . 16210 1 440 . 1 1 40 40 MET CA C 13 58.112 0.15 . 1 . . . . 40 M CA . 16210 1 441 . 1 1 40 40 MET CB C 13 33.685 0.15 . 1 . . . . 40 M CB . 16210 1 442 . 1 1 40 40 MET CG C 13 32.135 0.15 . 1 . . . . 40 M CG . 16210 1 443 . 1 1 40 40 MET N N 15 119.520 0.15 . 1 . . . . 40 M N . 16210 1 444 . 1 1 41 41 ALA H H 1 8.324 0.05 . 1 . . . . 41 A H . 16210 1 445 . 1 1 41 41 ALA HA H 1 3.975 0.05 . 1 . . . . 41 A HA . 16210 1 446 . 1 1 41 41 ALA HB1 H 1 1.258 0.05 . 1 . . . . 41 A QB . 16210 1 447 . 1 1 41 41 ALA HB2 H 1 1.258 0.05 . 1 . . . . 41 A QB . 16210 1 448 . 1 1 41 41 ALA HB3 H 1 1.258 0.05 . 1 . . . . 41 A QB . 16210 1 449 . 1 1 41 41 ALA C C 13 177.857 0.15 . 1 . . . . 41 A C . 16210 1 450 . 1 1 41 41 ALA CA C 13 54.797 0.15 . 1 . . . . 41 A CA . 16210 1 451 . 1 1 41 41 ALA CB C 13 18.982 0.15 . 1 . . . . 41 A CB . 16210 1 452 . 1 1 41 41 ALA N N 15 121.259 0.15 . 1 . . . . 41 A N . 16210 1 453 . 1 1 42 42 GLU H H 1 7.833 0.05 . 1 . . . . 42 E H . 16210 1 454 . 1 1 42 42 GLU HA H 1 4.273 0.05 . 1 . . . . 42 E HA . 16210 1 455 . 1 1 42 42 GLU HB2 H 1 2.032 0.05 . 2 . . . . 42 E HB2 . 16210 1 456 . 1 1 42 42 GLU HG2 H 1 2.426 0.05 . 2 . . . . 42 E HG2 . 16210 1 457 . 1 1 42 42 GLU HG3 H 1 2.378 0.05 . 2 . . . . 42 E HG3 . 16210 1 458 . 1 1 42 42 GLU C C 13 178.431 0.15 . 1 . . . . 42 E C . 16210 1 459 . 1 1 42 42 GLU CA C 13 58.268 0.15 . 1 . . . . 42 E CA . 16210 1 460 . 1 1 42 42 GLU CB C 13 30.338 0.15 . 1 . . . . 42 E CB . 16210 1 461 . 1 1 42 42 GLU CG C 13 36.440 0.15 . 1 . . . . 42 E CG . 16210 1 462 . 1 1 42 42 GLU N N 15 112.040 0.15 . 1 . . . . 42 E N . 16210 1 463 . 1 1 43 43 ASN H H 1 7.688 0.05 . 1 . . . . 43 N H . 16210 1 464 . 1 1 43 43 ASN HA H 1 4.764 0.05 . 1 . . . . 43 N HA . 16210 1 465 . 1 1 43 43 ASN HB2 H 1 2.858 0.05 . 2 . . . . 43 N HB2 . 16210 1 466 . 1 1 43 43 ASN HB3 H 1 2.851 0.05 . 2 . . . . 43 N HB3 . 16210 1 467 . 1 1 43 43 ASN HD21 H 1 7.092 0.05 . 2 . . . . 43 N HD21 . 16210 1 468 . 1 1 43 43 ASN HD22 H 1 7.800 0.05 . 2 . . . . 43 N HD22 . 16210 1 469 . 1 1 43 43 ASN C C 13 174.879 0.15 . 1 . . . . 43 N C . 16210 1 470 . 1 1 43 43 ASN CA C 13 54.854 0.15 . 1 . . . . 43 N CA . 16210 1 471 . 1 1 43 43 ASN CB C 13 41.148 0.15 . 1 . . . . 43 N CB . 16210 1 472 . 1 1 43 43 ASN N N 15 113.488 0.15 . 1 . . . . 43 N N . 16210 1 473 . 1 1 43 43 ASN ND2 N 15 114.412 0.15 . 1 . . . . 43 N ND2 . 16210 1 474 . 1 1 44 44 GLU H H 1 7.861 0.05 . 1 . . . . 44 E H . 16210 1 475 . 1 1 44 44 GLU HA H 1 4.777 0.05 . 1 . . . . 44 E HA . 16210 1 476 . 1 1 44 44 GLU HB2 H 1 2.179 0.05 . 2 . . . . 44 E HB2 . 16210 1 477 . 1 1 44 44 GLU HB3 H 1 2.001 0.05 . 2 . . . . 44 E HB3 . 16210 1 478 . 1 1 44 44 GLU HG2 H 1 2.289 0.05 . 2 . . . . 44 E HG2 . 16210 1 479 . 1 1 44 44 GLU HG3 H 1 2.317 0.05 . 2 . . . . 44 E HG3 . 16210 1 480 . 1 1 44 44 GLU C C 13 176.482 0.15 . 1 . . . . 44 E C . 16210 1 481 . 1 1 44 44 GLU CA C 13 54.576 0.15 . 1 . . . . 44 E CA . 16210 1 482 . 1 1 44 44 GLU CB C 13 32.781 0.15 . 1 . . . . 44 E CB . 16210 1 483 . 1 1 44 44 GLU CG C 13 35.963 0.15 . 1 . . . . 44 E CG . 16210 1 484 . 1 1 44 44 GLU N N 15 118.109 0.15 . 1 . . . . 44 E N . 16210 1 485 . 1 1 45 45 ASP H H 1 8.707 0.05 . 1 . . . . 45 D H . 16210 1 486 . 1 1 45 45 ASP HA H 1 4.755 0.05 . 1 . . . . 45 D HA . 16210 1 487 . 1 1 45 45 ASP HB2 H 1 2.474 0.05 . 2 . . . . 45 D HB2 . 16210 1 488 . 1 1 45 45 ASP C C 13 176.643 0.15 . 1 . . . . 45 D C . 16210 1 489 . 1 1 45 45 ASP CA C 13 54.764 0.15 . 1 . . . . 45 D CA . 16210 1 490 . 1 1 45 45 ASP CB C 13 40.807 0.15 . 1 . . . . 45 D CB . 16210 1 491 . 1 1 45 45 ASP N N 15 123.334 0.15 . 1 . . . . 45 D N . 16210 1 492 . 1 1 46 46 TYR H H 1 9.868 0.05 . 1 . . . . 46 Y H . 16210 1 493 . 1 1 46 46 TYR HA H 1 4.671 0.05 . 1 . . . . 46 Y HA . 16210 1 494 . 1 1 46 46 TYR HB2 H 1 2.800 0.05 . 2 . . . . 46 Y HB2 . 16210 1 495 . 1 1 46 46 TYR HB3 H 1 2.869 0.05 . 2 . . . . 46 Y HB3 . 16210 1 496 . 1 1 46 46 TYR HD1 H 1 6.727 0.05 . 4 . . . . 46 Y HD1 . 16210 1 497 . 1 1 46 46 TYR HE1 H 1 6.114 0.05 . 4 . . . . 46 Y HE1 . 16210 1 498 . 1 1 46 46 TYR C C 13 172.045 0.15 . 1 . . . . 46 Y C . 16210 1 499 . 1 1 46 46 TYR CA C 13 58.409 0.15 . 1 . . . . 46 Y CA . 16210 1 500 . 1 1 46 46 TYR CB C 13 40.085 0.15 . 1 . . . . 46 Y CB . 16210 1 501 . 1 1 46 46 TYR CD1 C 13 132.370 0.15 . 4 . . . . 46 Y CD1 . 16210 1 502 . 1 1 46 46 TYR CE1 C 13 117.372 0.15 . 4 . . . . 46 Y CE1 . 16210 1 503 . 1 1 46 46 TYR N N 15 124.561 0.15 . 1 . . . . 46 Y N . 16210 1 504 . 1 1 47 47 ILE H H 1 7.520 0.05 . 1 . . . . 47 I H . 16210 1 505 . 1 1 47 47 ILE HA H 1 4.344 0.05 . 1 . . . . 47 I HA . 16210 1 506 . 1 1 47 47 ILE HB H 1 1.574 0.05 . 1 . . . . 47 I HB . 16210 1 507 . 1 1 47 47 ILE HD11 H 1 0.643 0.05 . 1 . . . . 47 I QD1 . 16210 1 508 . 1 1 47 47 ILE HD12 H 1 0.643 0.05 . 1 . . . . 47 I QD1 . 16210 1 509 . 1 1 47 47 ILE HD13 H 1 0.643 0.05 . 1 . . . . 47 I QD1 . 16210 1 510 . 1 1 47 47 ILE HG12 H 1 0.993 0.05 . 2 . . . . 47 I HG12 . 16210 1 511 . 1 1 47 47 ILE HG13 H 1 1.252 0.05 . 2 . . . . 47 I HG13 . 16210 1 512 . 1 1 47 47 ILE HG21 H 1 0.691 0.05 . 1 . . . . 47 I QG2 . 16210 1 513 . 1 1 47 47 ILE HG22 H 1 0.691 0.05 . 1 . . . . 47 I QG2 . 16210 1 514 . 1 1 47 47 ILE HG23 H 1 0.691 0.05 . 1 . . . . 47 I QG2 . 16210 1 515 . 1 1 47 47 ILE C C 13 174.691 0.15 . 1 . . . . 47 I C . 16210 1 516 . 1 1 47 47 ILE CA C 13 58.279 0.15 . 1 . . . . 47 I CA . 16210 1 517 . 1 1 47 47 ILE CB C 13 37.652 0.15 . 1 . . . . 47 I CB . 16210 1 518 . 1 1 47 47 ILE CD1 C 13 11.260 0.15 . 1 . . . . 47 I CD1 . 16210 1 519 . 1 1 47 47 ILE CG1 C 13 26.771 0.15 . 1 . . . . 47 I CG1 . 16210 1 520 . 1 1 47 47 ILE CG2 C 13 17.728 0.15 . 1 . . . . 47 I CG2 . 16210 1 521 . 1 1 47 47 ILE N N 15 128.737 0.15 . 1 . . . . 47 I N . 16210 1 522 . 1 1 48 48 CYS H H 1 9.142 0.05 . 1 . . . . 48 C H . 16210 1 523 . 1 1 48 48 CYS HA H 1 4.126 0.05 . 1 . . . . 48 C HA . 16210 1 524 . 1 1 48 48 CYS HB2 H 1 2.536 0.05 . 2 . . . . 48 C HB2 . 16210 1 525 . 1 1 48 48 CYS HB3 H 1 3.097 0.05 . 2 . . . . 48 C HB3 . 16210 1 526 . 1 1 48 48 CYS C C 13 175.153 0.15 . 1 . . . . 48 C C . 16210 1 527 . 1 1 48 48 CYS CA C 13 58.302 0.15 . 1 . . . . 48 C CA . 16210 1 528 . 1 1 48 48 CYS CB C 13 32.494 0.15 . 1 . . . . 48 C CB . 16210 1 529 . 1 1 48 48 CYS N N 15 130.912 0.15 . 1 . . . . 48 C N . 16210 1 530 . 1 1 49 49 ILE H H 1 7.748 0.05 . 1 . . . . 49 I H . 16210 1 531 . 1 1 49 49 ILE HA H 1 3.956 0.05 . 1 . . . . 49 I HA . 16210 1 532 . 1 1 49 49 ILE HB H 1 1.885 0.05 . 1 . . . . 49 I HB . 16210 1 533 . 1 1 49 49 ILE HD11 H 1 0.940 0.05 . 1 . . . . 49 I QD1 . 16210 1 534 . 1 1 49 49 ILE HD12 H 1 0.940 0.05 . 1 . . . . 49 I QD1 . 16210 1 535 . 1 1 49 49 ILE HD13 H 1 0.940 0.05 . 1 . . . . 49 I QD1 . 16210 1 536 . 1 1 49 49 ILE HG12 H 1 1.464 0.05 . 2 . . . . 49 I HG12 . 16210 1 537 . 1 1 49 49 ILE HG13 H 1 1.274 0.05 . 2 . . . . 49 I HG13 . 16210 1 538 . 1 1 49 49 ILE HG21 H 1 0.983 0.05 . 1 . . . . 49 I QG2 . 16210 1 539 . 1 1 49 49 ILE HG22 H 1 0.983 0.05 . 1 . . . . 49 I QG2 . 16210 1 540 . 1 1 49 49 ILE HG23 H 1 0.983 0.05 . 1 . . . . 49 I QG2 . 16210 1 541 . 1 1 49 49 ILE C C 13 177.115 0.15 . 1 . . . . 49 I C . 16210 1 542 . 1 1 49 49 ILE CA C 13 63.096 0.15 . 1 . . . . 49 I CA . 16210 1 543 . 1 1 49 49 ILE CB C 13 38.630 0.15 . 1 . . . . 49 I CB . 16210 1 544 . 1 1 49 49 ILE CD1 C 13 14.168 0.15 . 1 . . . . 49 I CD1 . 16210 1 545 . 1 1 49 49 ILE CG1 C 13 27.718 0.15 . 1 . . . . 49 I CG1 . 16210 1 546 . 1 1 49 49 ILE CG2 C 13 17.591 0.15 . 1 . . . . 49 I CG2 . 16210 1 547 . 1 1 49 49 ILE N N 15 113.518 0.15 . 1 . . . . 49 I N . 16210 1 548 . 1 1 50 50 ASN H H 1 8.859 0.05 . 1 . . . . 50 N H . 16210 1 549 . 1 1 50 50 ASN HA H 1 4.709 0.05 . 1 . . . . 50 N HA . 16210 1 550 . 1 1 50 50 ASN HB2 H 1 2.855 0.05 . 2 . . . . 50 N HB2 . 16210 1 551 . 1 1 50 50 ASN HB3 H 1 3.033 0.05 . 2 . . . . 50 N HB3 . 16210 1 552 . 1 1 50 50 ASN HD21 H 1 7.155 0.05 . 2 . . . . 50 N HD21 . 16210 1 553 . 1 1 50 50 ASN HD22 H 1 8.291 0.05 . 2 . . . . 50 N HD22 . 16210 1 554 . 1 1 50 50 ASN C C 13 176.868 0.15 . 1 . . . . 50 N C . 16210 1 555 . 1 1 50 50 ASN CA C 13 55.433 0.15 . 1 . . . . 50 N CA . 16210 1 556 . 1 1 50 50 ASN CB C 13 39.690 0.15 . 1 . . . . 50 N CB . 16210 1 557 . 1 1 50 50 ASN N N 15 121.721 0.15 . 1 . . . . 50 N N . 16210 1 558 . 1 1 50 50 ASN ND2 N 15 116.360 0.15 . 1 . . . . 50 N ND2 . 16210 1 559 . 1 1 51 51 CYS H H 1 8.213 0.05 . 1 . . . . 51 C H . 16210 1 560 . 1 1 51 51 CYS HA H 1 4.113 0.05 . 1 . . . . 51 C HA . 16210 1 561 . 1 1 51 51 CYS HB2 H 1 2.697 0.05 . 2 . . . . 51 C HB2 . 16210 1 562 . 1 1 51 51 CYS HB3 H 1 2.974 0.05 . 2 . . . . 51 C HB3 . 16210 1 563 . 1 1 51 51 CYS C C 13 174.832 0.15 . 1 . . . . 51 C C . 16210 1 564 . 1 1 51 51 CYS CA C 13 62.048 0.15 . 1 . . . . 51 C CA . 16210 1 565 . 1 1 51 51 CYS CB C 13 31.516 0.15 . 1 . . . . 51 C CB . 16210 1 566 . 1 1 51 51 CYS N N 15 123.810 0.15 . 1 . . . . 51 C N . 16210 1 567 . 1 1 52 52 ALA H H 1 7.258 0.05 . 1 . . . . 52 A H . 16210 1 568 . 1 1 52 52 ALA HA H 1 3.798 0.05 . 1 . . . . 52 A HA . 16210 1 569 . 1 1 52 52 ALA HB1 H 1 1.231 0.05 . 1 . . . . 52 A QB . 16210 1 570 . 1 1 52 52 ALA HB2 H 1 1.231 0.05 . 1 . . . . 52 A QB . 16210 1 571 . 1 1 52 52 ALA HB3 H 1 1.231 0.05 . 1 . . . . 52 A QB . 16210 1 572 . 1 1 52 52 ALA CA C 13 54.913 0.15 . 1 . . . . 52 A CA . 16210 1 573 . 1 1 52 52 ALA CB C 13 19.355 0.15 . 1 . . . . 52 A CB . 16210 1 574 . 1 1 52 52 ALA N N 15 128.008 0.15 . 1 . . . . 52 A N . 16210 1 575 . 3 3 1 1 ALA HA H 1 4.632 0.05 . 1 . . . . 301 A HA . 16210 1 576 . 3 3 1 1 ALA HB1 H 1 1.889 0.05 . 1 . . . . 301 A QB . 16210 1 577 . 3 3 1 1 ALA HB2 H 1 1.889 0.05 . 1 . . . . 301 A QB . 16210 1 578 . 3 3 1 1 ALA HB3 H 1 1.889 0.05 . 1 . . . . 301 A QB . 16210 1 579 . 3 3 2 2 ARG H H 1 9.878 0.05 . 1 . . . . 302 R H . 16210 1 580 . 3 3 2 2 ARG HG2 H 1 1.595 0.05 . 2 . . . . 302 R HG2 . 16210 1 581 . 3 3 3 3 THR H H 1 8.231 0.05 . 1 . . . . 303 T H . 16210 1 582 . 3 3 3 3 THR HA H 1 5.501 0.05 . 1 . . . . 303 T HA . 16210 1 583 . 3 3 3 3 THR HB H 1 4.531 0.05 . 1 . . . . 303 T HB . 16210 1 584 . 3 3 3 3 THR HG21 H 1 1.244 0.05 . 1 . . . . 303 T QG2 . 16210 1 585 . 3 3 3 3 THR HG22 H 1 1.244 0.05 . 1 . . . . 303 T QG2 . 16210 1 586 . 3 3 3 3 THR HG23 H 1 1.244 0.05 . 1 . . . . 303 T QG2 . 16210 1 587 . 3 3 4 4 M3L H H 1 7.807 0.05 . 1 . . . . 304 K H . 16210 1 588 . 3 3 4 4 M3L HA H 1 4.755 0.05 . 1 . . . . 304 K HA . 16210 1 589 . 3 3 4 4 M3L HB2 H 1 0.524 0.05 . 4 . . . . 304 K HB2 . 16210 1 590 . 3 3 4 4 M3L HB3 H 1 0.947 0.05 . 4 . . . . 304 K HB3 . 16210 1 591 . 3 3 4 4 M3L HD2 H 1 0.106 0.05 . 4 . . . . 304 K HD2 . 16210 1 592 . 3 3 4 4 M3L HD3 H 1 0.699 0.05 . 4 . . . . 304 K HD3 . 16210 1 593 . 3 3 4 4 M3L HE2 H 1 1.598 0.05 . 4 . . . . 304 K HE2 . 16210 1 594 . 3 3 4 4 M3L HG2 H 1 0.292 0.05 . 4 . . . . 304 K HG2 . 16210 1 595 . 3 3 5 5 GLN H H 1 8.838 0.05 . 1 . . . . 305 Q H . 16210 1 596 . 3 3 5 5 GLN HA H 1 5.846 0.05 . 1 . . . . 305 Q HA . 16210 1 597 . 3 3 5 5 GLN HB2 H 1 1.985 0.05 . 2 . . . . 305 Q HB2 . 16210 1 598 . 3 3 5 5 GLN HE21 H 1 8.693 0.05 . 2 . . . . 305 Q HE21 . 16210 1 599 . 3 3 5 5 GLN HE22 H 1 6.850 0.05 . 2 . . . . 305 Q HE22 . 16210 1 600 . 3 3 5 5 GLN HG2 H 1 2.059 0.05 . 2 . . . . 305 Q HG2 . 16210 1 601 . 3 3 5 5 GLN HG3 H 1 2.405 0.05 . 2 . . . . 305 Q HG3 . 16210 1 602 . 3 3 6 6 THR H H 1 9.354 0.05 . 1 . . . . 306 T H . 16210 1 603 . 3 3 6 6 THR HA H 1 4.727 0.05 . 1 . . . . 306 T HA . 16210 1 604 . 3 3 6 6 THR HB H 1 4.463 0.05 . 1 . . . . 306 T HB . 16210 1 605 . 3 3 6 6 THR HG21 H 1 0.946 0.05 . 1 . . . . 306 T QG2 . 16210 1 606 . 3 3 6 6 THR HG22 H 1 0.946 0.05 . 1 . . . . 306 T QG2 . 16210 1 607 . 3 3 6 6 THR HG23 H 1 0.946 0.05 . 1 . . . . 306 T QG2 . 16210 1 608 . 3 3 7 7 ALA H H 1 8.532 0.05 . 1 . . . . 307 A H . 16210 1 609 . 3 3 7 7 ALA HA H 1 5.005 0.05 . 1 . . . . 307 A HA . 16210 1 610 . 3 3 7 7 ALA HB1 H 1 1.445 0.05 . 1 . . . . 307 A QB . 16210 1 611 . 3 3 7 7 ALA HB2 H 1 1.445 0.05 . 1 . . . . 307 A QB . 16210 1 612 . 3 3 7 7 ALA HB3 H 1 1.445 0.05 . 1 . . . . 307 A QB . 16210 1 613 . 3 3 8 8 ARG H H 1 8.229 0.05 . 1 . . . . 308 R H . 16210 1 614 . 3 3 8 8 ARG HA H 1 4.472 0.05 . 1 . . . . 308 R HA . 16210 1 615 . 3 3 8 8 ARG HB2 H 1 1.843 0.05 . 2 . . . . 308 R HB2 . 16210 1 616 . 3 3 8 8 ARG HB3 H 1 1.639 0.05 . 2 . . . . 308 R HB3 . 16210 1 617 . 3 3 8 8 ARG HD2 H 1 3.160 0.05 . 2 . . . . 308 R HD2 . 16210 1 618 . 3 3 8 8 ARG HG2 H 1 1.574 0.05 . 2 . . . . 308 R HG2 . 16210 1 619 . 3 3 9 9 LYS H H 1 7.983 0.05 . 1 . . . . 309 K H . 16210 1 620 . 3 3 9 9 LYS HA H 1 4.205 0.05 . 1 . . . . 309 K HA . 16210 1 621 . 3 3 9 9 LYS HB2 H 1 1.828 0.05 . 2 . . . . 309 K HB2 . 16210 1 622 . 3 3 9 9 LYS HD2 H 1 1.703 0.05 . 2 . . . . 309 K HD2 . 16210 1 623 . 3 3 9 9 LYS HE2 H 1 2.977 0.05 . 2 . . . . 309 K HE2 . 16210 1 624 . 3 3 9 9 LYS HG2 H 1 1.361 0.05 . 2 . . . . 309 K HG2 . 16210 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 1 313 16210 1 1 314 16210 1 1 315 16210 1 2 319 16210 1 2 320 16210 1 2 321 16210 1 3 496 16210 1 3 497 16210 1 4 501 16210 1 4 502 16210 1 5 589 16210 1 5 590 16210 1 5 591 16210 1 5 592 16210 1 5 593 16210 1 5 594 16210 1 stop_ save_