data_17244 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17244 _Entry.Title ; Structural basis for histone code recognition by BRPF2-PHD1 finger ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-10-10 _Entry.Accession_date 2010-10-10 _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 'Solution structure of histone H3(1-12)-BRPF2 PHD1 chimeric protein' _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 Su Qin . . . 17244 2 Jiahai Zhang . . . 17244 3 Jihui Wu . . . 17244 4 Yunyu Shi . . . 17244 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 17244 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'histone code' . 17244 'PHD finger' . 17244 transcription . 17244 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17244 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 206 17244 '15N chemical shifts' 82 17244 '1H chemical shifts' 426 17244 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 . . 2014-05-14 2010-10-10 update BMRB 'update entry citation' 17244 1 . . 2012-07-25 2010-10-10 original author 'original release' 17244 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17244 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22820306 _Citation.Full_citation . _Citation.Title 'Solution structure of an atypical PHD finger in BRPF2 and its interaction with DNA.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Struct. Biol.' _Citation.Journal_name_full 'Journal of structural biology' _Citation.Journal_volume 180 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 165 _Citation.Page_last 173 _Citation.Year 2012 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Lei Liu . . . 17244 1 2 Su Qin . . . 17244 1 3 Jiahai Zhang . . . 17244 1 4 Peng Ji . . . 17244 1 5 Yunyu Shi . . . 17244 1 6 Jihui Wu . . . 17244 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17244 _Assembly.ID 1 _Assembly.Name PROTEIN _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 BRPF2-PHD1 1 $BRPF2-PHD1 A . yes native no no . . . 17244 1 2 'Zinc 1' 2 $ZN B . no native no no . . . 17244 1 3 'Zinc 2' 2 $ZN C . no native no no . . . 17244 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 1 BRPF2-PHD1 1 HIS 53 53 ND1 . 2 'Zinc 1' 2 ZN 1 1 ZN . . . . . . . . . . 17244 1 2 coordination single . 1 BRPF2-PHD1 1 CYS 28 28 SG . 2 'Zinc 1' 2 ZN 1 1 ZN . . . . . . . . . . 17244 1 3 coordination single . 1 BRPF2-PHD1 1 CYS 48 48 SG . 2 'Zinc 1' 2 ZN 1 1 ZN . . . . . . . . . . 17244 1 4 coordination single . 1 BRPF2-PHD1 1 CYS 72 72 SG . 2 'Zinc 1' 2 ZN 1 1 ZN . . . . . . . . . . 17244 1 5 coordination single . 1 BRPF2-PHD1 1 CYS 31 31 SG . 3 'Zinc 2' 2 ZN 1 1 ZN . . . . . . . . . . 17244 1 6 coordination single . 1 BRPF2-PHD1 1 CYS 45 45 SG . 3 'Zinc 2' 2 ZN 1 1 ZN . . . . . . . . . . 17244 1 7 coordination single . 1 BRPF2-PHD1 1 CYS 69 69 SG . 3 'Zinc 2' 2 ZN 1 1 ZN . . . . . . . . . . 17244 1 8 coordination single . 1 BRPF2-PHD1 1 CYS 56 56 SG . 3 'Zinc 2' 2 ZN 1 1 ZN . . . . . . . . . . 17244 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_BRPF2-PHD1 _Entity.Sf_category entity _Entity.Sf_framecode BRPF2-PHD1 _Entity.Entry_ID 17244 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name BRPF2-PHD1 _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 ; ARTKQTARKSTGGSSGSSQS LIDEDAVCSICMDGESQNSN VILFCDMCNLAVHQECYGVP YIPEGQWLCRHCLQSRARPA LEHHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Histone H3(1-12) fused to the N-ternimal of BRPF2-PHD1 finger, linked by GSSGSS' _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 88 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment ; 1-12: H3; 13-18: linker; 19-80: PHD1; 81-88: His tag. ; _Entity.Mutation 'C218S, C225S' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8719.837 _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 yes GB NP_055392 . BRD1 . . . . . . . . . . . . . . 17244 1 2 yes GB NP_003484 . "histone H3.1t" . . . . . . . . . . . . . . 17244 1 3 no BMRB 16721 . "BRD1 PHD1 finger" . . . . . 70.45 71 100.00 100.00 9.02e-38 . . . . 17244 1 4 no PDB 2KU3 . "Solution Structure Of Brd1 Phd1 Finger" . . . . . 70.45 71 100.00 100.00 9.02e-38 . . . . 17244 1 5 no PDB 2L43 . "Structural Basis For Histone Code Recognition By Brpf2-Phd1 Finger" . . . . . 100.00 88 100.00 100.00 7.49e-58 . . . . 17244 1 6 no REF XP_009232775 . "PREDICTED: bromodomain-containing protein 1 isoform X1 [Pongo abelii]" . . . . . 55.68 969 97.96 97.96 8.66e-26 . . . . 17244 1 7 no REF XP_009232776 . "PREDICTED: bromodomain-containing protein 1 isoform X2 [Pongo abelii]" . . . . . 55.68 838 97.96 97.96 1.27e-25 . . . . 17244 1 8 no REF XP_009232777 . "PREDICTED: bromodomain-containing protein 1 isoform X3 [Pongo abelii]" . . . . . 55.68 803 97.96 97.96 1.27e-25 . . . . 17244 1 9 no REF XP_009232778 . "PREDICTED: bromodomain-containing protein 1 isoform X4 [Pongo abelii]" . . . . . 55.68 738 97.96 97.96 6.15e-26 . . . . 17244 1 10 no REF XP_009232779 . "PREDICTED: bromodomain-containing protein 1 isoform X5 [Pongo abelii]" . . . . . 55.68 702 97.96 97.96 8.24e-26 . . . . 17244 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 . ALA . 17244 1 2 . ARG . 17244 1 3 . THR . 17244 1 4 . LYS . 17244 1 5 . GLN . 17244 1 6 . THR . 17244 1 7 . ALA . 17244 1 8 . ARG . 17244 1 9 . LYS . 17244 1 10 . SER . 17244 1 11 . THR . 17244 1 12 . GLY . 17244 1 13 . GLY . 17244 1 14 . SER . 17244 1 15 . SER . 17244 1 16 . GLY . 17244 1 17 . SER . 17244 1 18 . SER . 17244 1 19 . GLN . 17244 1 20 . SER . 17244 1 21 . LEU . 17244 1 22 . ILE . 17244 1 23 . ASP . 17244 1 24 . GLU . 17244 1 25 . ASP . 17244 1 26 . ALA . 17244 1 27 . VAL . 17244 1 28 . CYS . 17244 1 29 . SER . 17244 1 30 . ILE . 17244 1 31 . CYS . 17244 1 32 . MET . 17244 1 33 . ASP . 17244 1 34 . GLY . 17244 1 35 . GLU . 17244 1 36 . SER . 17244 1 37 . GLN . 17244 1 38 . ASN . 17244 1 39 . SER . 17244 1 40 . ASN . 17244 1 41 . VAL . 17244 1 42 . ILE . 17244 1 43 . LEU . 17244 1 44 . PHE . 17244 1 45 . CYS . 17244 1 46 . ASP . 17244 1 47 . MET . 17244 1 48 . CYS . 17244 1 49 . ASN . 17244 1 50 . LEU . 17244 1 51 . ALA . 17244 1 52 . VAL . 17244 1 53 . HIS . 17244 1 54 . GLN . 17244 1 55 . GLU . 17244 1 56 . CYS . 17244 1 57 . TYR . 17244 1 58 . GLY . 17244 1 59 . VAL . 17244 1 60 . PRO . 17244 1 61 . TYR . 17244 1 62 . ILE . 17244 1 63 . PRO . 17244 1 64 . GLU . 17244 1 65 . GLY . 17244 1 66 . GLN . 17244 1 67 . TRP . 17244 1 68 . LEU . 17244 1 69 . CYS . 17244 1 70 . ARG . 17244 1 71 . HIS . 17244 1 72 . CYS . 17244 1 73 . LEU . 17244 1 74 . GLN . 17244 1 75 . SER . 17244 1 76 . ARG . 17244 1 77 . ALA . 17244 1 78 . ARG . 17244 1 79 . PRO . 17244 1 80 . ALA . 17244 1 81 . LEU . 17244 1 82 . GLU . 17244 1 83 . HIS . 17244 1 84 . HIS . 17244 1 85 . HIS . 17244 1 86 . HIS . 17244 1 87 . HIS . 17244 1 88 . HIS . 17244 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 . ALA 1 1 17244 1 . ARG 2 2 17244 1 . THR 3 3 17244 1 . LYS 4 4 17244 1 . GLN 5 5 17244 1 . THR 6 6 17244 1 . ALA 7 7 17244 1 . ARG 8 8 17244 1 . LYS 9 9 17244 1 . SER 10 10 17244 1 . THR 11 11 17244 1 . GLY 12 12 17244 1 . GLY 13 13 17244 1 . SER 14 14 17244 1 . SER 15 15 17244 1 . GLY 16 16 17244 1 . SER 17 17 17244 1 . SER 18 18 17244 1 . GLN 19 19 17244 1 . SER 20 20 17244 1 . LEU 21 21 17244 1 . ILE 22 22 17244 1 . ASP 23 23 17244 1 . GLU 24 24 17244 1 . ASP 25 25 17244 1 . ALA 26 26 17244 1 . VAL 27 27 17244 1 . CYS 28 28 17244 1 . SER 29 29 17244 1 . ILE 30 30 17244 1 . CYS 31 31 17244 1 . MET 32 32 17244 1 . ASP 33 33 17244 1 . GLY 34 34 17244 1 . GLU 35 35 17244 1 . SER 36 36 17244 1 . GLN 37 37 17244 1 . ASN 38 38 17244 1 . SER 39 39 17244 1 . ASN 40 40 17244 1 . VAL 41 41 17244 1 . ILE 42 42 17244 1 . LEU 43 43 17244 1 . PHE 44 44 17244 1 . CYS 45 45 17244 1 . ASP 46 46 17244 1 . MET 47 47 17244 1 . CYS 48 48 17244 1 . ASN 49 49 17244 1 . LEU 50 50 17244 1 . ALA 51 51 17244 1 . VAL 52 52 17244 1 . HIS 53 53 17244 1 . GLN 54 54 17244 1 . GLU 55 55 17244 1 . CYS 56 56 17244 1 . TYR 57 57 17244 1 . GLY 58 58 17244 1 . VAL 59 59 17244 1 . PRO 60 60 17244 1 . TYR 61 61 17244 1 . ILE 62 62 17244 1 . PRO 63 63 17244 1 . GLU 64 64 17244 1 . GLY 65 65 17244 1 . GLN 66 66 17244 1 . TRP 67 67 17244 1 . LEU 68 68 17244 1 . CYS 69 69 17244 1 . ARG 70 70 17244 1 . HIS 71 71 17244 1 . CYS 72 72 17244 1 . LEU 73 73 17244 1 . GLN 74 74 17244 1 . SER 75 75 17244 1 . ARG 76 76 17244 1 . ALA 77 77 17244 1 . ARG 78 78 17244 1 . PRO 79 79 17244 1 . ALA 80 80 17244 1 . LEU 81 81 17244 1 . GLU 82 82 17244 1 . HIS 83 83 17244 1 . HIS 84 84 17244 1 . HIS 85 85 17244 1 . HIS 86 86 17244 1 . HIS 87 87 17244 1 . HIS 88 88 17244 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 17244 _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 no _Entity.Thiol_state 'not present' _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 . 17244 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 17244 _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 $BRPF2-PHD1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . 'brd1, histone H3' . . . . 17244 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 17244 _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 $BRPF2-PHD1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . pET22b(+) . . . . . . 17244 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 17244 _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 2008-12-05 _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 no _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 16:52:42 2009 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/Zn/q+2 InChI InChI 1.02b 17244 ZN PTFCDOFLOPIGGS-UHFFFAOYAK InChIKey InChI 1.02b 17244 ZN [Zn++] SMILES CACTVS 3.341 17244 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 17244 ZN [Zn+2] SMILES ACDLabs 10.04 17244 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 17244 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17244 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 17244 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17244 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 . 17244 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17244 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 BRPF2-PHD1 '[U-100% 13C; U-100% 15N]' . . 1 $BRPF2-PHD1 . . 0.8 . . mM . . . . 17244 1 2 'ZINC ION' 'natural abundance' . . 2 $ZN . . 1.6 . . mM . . . . 17244 1 3 Bis-Tris 'natural abundance' . . . . . . 20 . . mM . . . . 17244 1 4 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 17244 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17244 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17244 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17244 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 BRPF2-PHD1 '[U-100% 13C; U-100% 15N]' . . 1 $BRPF2-PHD1 . . 0.8 . . mM . . . . 17244 2 2 'ZINC ION' 'natural abundance' . . 2 $ZN . . 1.6 . . mM . . . . 17244 2 3 Bis-Tris 'natural abundance' . . . . . . 20 . . mM . . . . 17244 2 4 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 17244 2 5 D2O 'natural abundance' . . . . . . 100 . . % . . . . 17244 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 17244 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.15 . M 17244 1 pH 6.7 . pH 17244 1 pressure 1 . atm 17244 1 temperature 293 . K 17244 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17244 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 17244 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17244 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 17244 _Software.ID 2 _Software.Name SPARKY _Software.Version 3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 17244 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17244 2 'data analysis' 17244 2 'peak picking' 17244 2 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 17244 _Software.ID 3 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 17244 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift calculation' 17244 3 'data analysis' 17244 3 stop_ save_ save_ProcheckNMR _Software.Sf_category software _Software.Sf_framecode ProcheckNMR _Software.Entry_ID 17244 _Software.ID 4 _Software.Name ProcheckNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski and MacArthur' . . 17244 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17244 4 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 17244 _Software.ID 5 _Software.Name CNS _Software.Version 1.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 17244 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17244 5 'structure solution' 17244 5 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 17244 _Software.ID 6 _Software.Name Molmol _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 17244 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17244 6 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 17244 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 17244 _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 . 500 . . . 17244 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 17244 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17244 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17244 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17244 1 4 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17244 1 5 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17244 1 6 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17244 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17244 1 8 '3D 1H-13C NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17244 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 17244 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 17244 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17244 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 17244 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 17244 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 17244 1 2 '3D CBCA(CO)NH' . . . 17244 1 3 '3D HNCACB' . . . 17244 1 4 '3D C(CO)NH' . . . 17244 1 5 '3D HBHA(CO)NH' . . . 17244 1 6 '3D H(CCO)NH' . . . 17244 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 ALA HA H 1 4.208 0.003 . 1 . . . . 1 A HA . 17244 1 2 . 1 1 1 1 ALA HB1 H 1 1.474 0.015 . 9 . . . . 1 A QB . 17244 1 3 . 1 1 1 1 ALA HB2 H 1 1.474 0.015 . 9 . . . . 1 A QB . 17244 1 4 . 1 1 1 1 ALA HB3 H 1 1.474 0.015 . 9 . . . . 1 A QB . 17244 1 5 . 1 1 1 1 ALA CA C 13 51.921 0.055 . 1 . . . . 1 A CA . 17244 1 6 . 1 1 1 1 ALA CB C 13 20.775 0.206 . 1 . . . . 1 A CB . 17244 1 7 . 1 1 2 2 ARG H H 1 10.466 0.004 . 1 . . . . 2 R HN . 17244 1 8 . 1 1 2 2 ARG HA H 1 4.558 0.003 . 1 . . . . 2 R HA . 17244 1 9 . 1 1 2 2 ARG HB2 H 1 1.925 0.017 . 2 . . . . 2 R QB . 17244 1 10 . 1 1 2 2 ARG HB3 H 1 1.925 0.017 . 2 . . . . 2 R QB . 17244 1 11 . 1 1 2 2 ARG HD2 H 1 3.119 0.005 . 2 . . . . 2 R QD . 17244 1 12 . 1 1 2 2 ARG HD3 H 1 3.119 0.005 . 2 . . . . 2 R QD . 17244 1 13 . 1 1 2 2 ARG HG2 H 1 1.768 0.016 . 2 . . . . 2 R QG . 17244 1 14 . 1 1 2 2 ARG HG3 H 1 1.768 0.016 . 2 . . . . 2 R QG . 17244 1 15 . 1 1 2 2 ARG CA C 13 56.301 0.119 . 1 . . . . 2 R CA . 17244 1 16 . 1 1 2 2 ARG CB C 13 31.439 0.058 . 1 . . . . 2 R CB . 17244 1 17 . 1 1 2 2 ARG CD C 13 43.532 0.01 . 1 . . . . 2 R CD . 17244 1 18 . 1 1 2 2 ARG CG C 13 28.154 0.047 . 1 . . . . 2 R CG . 17244 1 19 . 1 1 2 2 ARG N N 15 125.062 0.222 . 1 . . . . 2 R N . 17244 1 20 . 1 1 3 3 THR H H 1 8.048 0.005 . 1 . . . . 3 T HN . 17244 1 21 . 1 1 3 3 THR HA H 1 4.403 0.002 . 1 . . . . 3 T HA . 17244 1 22 . 1 1 3 3 THR HB H 1 4.227 0.007 . 1 . . . . 3 T HB . 17244 1 23 . 1 1 3 3 THR HG21 H 1 1.173 0.012 . 9 . . . . 3 T QG2 . 17244 1 24 . 1 1 3 3 THR HG22 H 1 1.173 0.012 . 9 . . . . 3 T QG2 . 17244 1 25 . 1 1 3 3 THR HG23 H 1 1.173 0.012 . 9 . . . . 3 T QG2 . 17244 1 26 . 1 1 3 3 THR CA C 13 58.514 0.179 . 1 . . . . 3 T CA . 17244 1 27 . 1 1 3 3 THR CB C 13 72.473 0.089 . 1 . . . . 3 T CB . 17244 1 28 . 1 1 3 3 THR CG2 C 13 22.374 0.068 . 1 . . . . 3 T CG2 . 17244 1 29 . 1 1 3 3 THR N N 15 112.716 0.167 . 1 . . . . 3 T N . 17244 1 30 . 1 1 4 4 LYS H H 1 8.569 0.01 . 1 . . . . 4 K HN . 17244 1 31 . 1 1 4 4 LYS HA H 1 4.407 0.002 . 1 . . . . 4 K HA . 17244 1 32 . 1 1 4 4 LYS HB2 H 1 1.849 0.013 . 2 . . . . 4 K HB2 . 17244 1 33 . 1 1 4 4 LYS HB3 H 1 1.513 0.014 . 2 . . . . 4 K HB3 . 17244 1 34 . 1 1 4 4 LYS CA C 13 56.968 0.091 . 1 . . . . 4 K CA . 17244 1 35 . 1 1 4 4 LYS CB C 13 33.665 0.216 . 1 . . . . 4 K CB . 17244 1 36 . 1 1 4 4 LYS CD C 13 30.621 0.144 . 1 . . . . 4 K CD . 17244 1 37 . 1 1 4 4 LYS CG C 13 26.172 0.053 . 1 . . . . 4 K CG . 17244 1 38 . 1 1 4 4 LYS N N 15 122.277 0.047 . 1 . . . . 4 K N . 17244 1 39 . 1 1 5 5 GLN H H 1 9.089 0.006 . 1 . . . . 5 Q HN . 17244 1 40 . 1 1 5 5 GLN HA H 1 4.434 0.005 . 1 . . . . 5 Q HA . 17244 1 41 . 1 1 5 5 GLN HB2 H 1 2.093 0.014 . 2 . . . . 5 Q QB . 17244 1 42 . 1 1 5 5 GLN HB3 H 1 2.093 0.014 . 2 . . . . 5 Q QB . 17244 1 43 . 1 1 5 5 GLN HE21 H 1 6.817 0.015 . 2 . . . . 5 Q HE21 . 17244 1 44 . 1 1 5 5 GLN HE22 H 1 7.409 0.015 . 2 . . . . 5 Q HE22 . 17244 1 45 . 1 1 5 5 GLN HG2 H 1 2.37 0.002 . 2 . . . . 5 Q QG . 17244 1 46 . 1 1 5 5 GLN HG3 H 1 2.37 0.002 . 2 . . . . 5 Q QG . 17244 1 47 . 1 1 5 5 GLN CA C 13 55.931 0.134 . 1 . . . . 5 Q CA . 17244 1 48 . 1 1 5 5 GLN CB C 13 29.823 0.012 . 1 . . . . 5 Q CB . 17244 1 49 . 1 1 5 5 GLN CG C 13 34.079 0.036 . 1 . . . . 5 Q CG . 17244 1 50 . 1 1 5 5 GLN N N 15 127.372 0.228 . 1 . . . . 5 Q N . 17244 1 51 . 1 1 5 5 GLN NE2 N 15 111.945 0.134 . 1 . . . . 5 Q NE2 . 17244 1 52 . 1 1 6 6 THR H H 1 8.328 0.003 . 1 . . . . 6 T HN . 17244 1 53 . 1 1 6 6 THR HA H 1 4.321 0.002 . 1 . . . . 6 T HA . 17244 1 54 . 1 1 6 6 THR HB H 1 4.165 0.004 . 1 . . . . 6 T HB . 17244 1 55 . 1 1 6 6 THR HG21 H 1 1.191 0.012 . 9 . . . . 6 T QG2 . 17244 1 56 . 1 1 6 6 THR HG22 H 1 1.191 0.012 . 9 . . . . 6 T QG2 . 17244 1 57 . 1 1 6 6 THR HG23 H 1 1.191 0.012 . 9 . . . . 6 T QG2 . 17244 1 58 . 1 1 6 6 THR CA C 13 62.236 0.074 . 1 . . . . 6 T CA . 17244 1 59 . 1 1 6 6 THR CB C 13 69.632 0.12 . 1 . . . . 6 T CB . 17244 1 60 . 1 1 6 6 THR CG2 C 13 21.949 0.069 . 1 . . . . 6 T CG2 . 17244 1 61 . 1 1 6 6 THR N N 15 115.874 0.112 . 1 . . . . 6 T N . 17244 1 62 . 1 1 7 7 ALA H H 1 8.342 0.008 . 1 . . . . 7 A HN . 17244 1 63 . 1 1 7 7 ALA HA H 1 4.261 0.003 . 1 . . . . 7 A HA . 17244 1 64 . 1 1 7 7 ALA HB1 H 1 1.329 0.017 . 9 . . . . 7 A QB . 17244 1 65 . 1 1 7 7 ALA HB2 H 1 1.329 0.017 . 9 . . . . 7 A QB . 17244 1 66 . 1 1 7 7 ALA HB3 H 1 1.329 0.017 . 9 . . . . 7 A QB . 17244 1 67 . 1 1 7 7 ALA CA C 13 52.403 0.179 . 1 . . . . 7 A CA . 17244 1 68 . 1 1 7 7 ALA CB C 13 19.245 0.225 . 1 . . . . 7 A CB . 17244 1 69 . 1 1 7 7 ALA N N 15 126.261 0.039 . 1 . . . . 7 A N . 17244 1 70 . 1 1 8 8 ARG H H 1 8.109 0.015 . 1 . . . . 8 R HN . 17244 1 71 . 1 1 8 8 ARG HA H 1 4.29 0.003 . 1 . . . . 8 R HA . 17244 1 72 . 1 1 8 8 ARG HB2 H 1 1.755 0.014 . 2 . . . . 8 R QB . 17244 1 73 . 1 1 8 8 ARG HB3 H 1 1.755 0.014 . 2 . . . . 8 R QB . 17244 1 74 . 1 1 8 8 ARG HD2 H 1 3.156 0.005 . 2 . . . . 8 R QD . 17244 1 75 . 1 1 8 8 ARG HD3 H 1 3.156 0.005 . 2 . . . . 8 R QD . 17244 1 76 . 1 1 8 8 ARG HG2 H 1 1.603 0.011 . 2 . . . . 8 R QG . 17244 1 77 . 1 1 8 8 ARG HG3 H 1 1.603 0.011 . 2 . . . . 8 R QG . 17244 1 78 . 1 1 8 8 ARG CA C 13 55.929 0.069 . 1 . . . . 8 R CA . 17244 1 79 . 1 1 8 8 ARG CB C 13 30.805 0.085 . 1 . . . . 8 R CB . 17244 1 80 . 1 1 8 8 ARG CD C 13 43.369 0.01 . 1 . . . . 8 R CD . 17244 1 81 . 1 1 8 8 ARG CG C 13 27.218 0.049 . 1 . . . . 8 R CG . 17244 1 82 . 1 1 8 8 ARG N N 15 121.257 0.043 . 1 . . . . 8 R N . 17244 1 83 . 1 1 9 9 LYS H H 1 8.47 0.001 . 1 . . . . 9 K HN . 17244 1 84 . 1 1 9 9 LYS HA H 1 4.307 0.002 . 1 . . . . 9 K HA . 17244 1 85 . 1 1 9 9 LYS HB2 H 1 1.753 0.013 . 2 . . . . 9 K QB . 17244 1 86 . 1 1 9 9 LYS HB3 H 1 1.753 0.013 . 2 . . . . 9 K QB . 17244 1 87 . 1 1 9 9 LYS HD2 H 1 1.687 0.01 . 2 . . . . 9 K QD . 17244 1 88 . 1 1 9 9 LYS HD3 H 1 1.687 0.01 . 2 . . . . 9 K QD . 17244 1 89 . 1 1 9 9 LYS HE2 H 1 2.95 0.006 . 2 . . . . 9 K QE . 17244 1 90 . 1 1 9 9 LYS HE3 H 1 2.95 0.006 . 2 . . . . 9 K QE . 17244 1 91 . 1 1 9 9 LYS HG2 H 1 1.402 0.012 . 2 . . . . 9 K QG . 17244 1 92 . 1 1 9 9 LYS HG3 H 1 1.402 0.012 . 2 . . . . 9 K QG . 17244 1 93 . 1 1 9 9 LYS CA C 13 56.214 0.13 . 1 . . . . 9 K CA . 17244 1 94 . 1 1 9 9 LYS CB C 13 33.201 0.052 . 1 . . . . 9 K CB . 17244 1 95 . 1 1 9 9 LYS CD C 13 29.21 0.043 . 1 . . . . 9 K CD . 17244 1 96 . 1 1 9 9 LYS CE C 13 42.608 0.007 . 1 . . . . 9 K CE . 17244 1 97 . 1 1 9 9 LYS CG C 13 24.701 0.059 . 1 . . . . 9 K CG . 17244 1 98 . 1 1 9 9 LYS N N 15 122.978 0.103 . 1 . . . . 9 K N . 17244 1 99 . 1 1 10 10 SER H H 1 8.502 0.002 . 1 . . . . 10 S HN . 17244 1 100 . 1 1 10 10 SER HA H 1 4.357 0.003 . 1 . . . . 10 S HA . 17244 1 101 . 1 1 10 10 SER HB2 H 1 3.789 0.006 . 2 . . . . 10 S QB . 17244 1 102 . 1 1 10 10 SER HB3 H 1 3.789 0.006 . 2 . . . . 10 S QB . 17244 1 103 . 1 1 10 10 SER CA C 13 58.077 0.056 . 1 . . . . 10 S CA . 17244 1 104 . 1 1 10 10 SER CB C 13 63.83 0.105 . 1 . . . . 10 S CB . 17244 1 105 . 1 1 10 10 SER N N 15 117.502 0.06 . 1 . . . . 10 S N . 17244 1 106 . 1 1 11 11 THR H H 1 8.024 0.014 . 1 . . . . 11 T HN . 17244 1 107 . 1 1 11 11 THR HA H 1 4.431 0.005 . 1 . . . . 11 T HA . 17244 1 108 . 1 1 11 11 THR HB H 1 3.867 0.004 . 1 . . . . 11 T HB . 17244 1 109 . 1 1 11 11 THR HG21 H 1 1.16 0.012 . 9 . . . . 11 T QG2 . 17244 1 110 . 1 1 11 11 THR HG22 H 1 1.16 0.012 . 9 . . . . 11 T QG2 . 17244 1 111 . 1 1 11 11 THR HG23 H 1 1.16 0.012 . 9 . . . . 11 T QG2 . 17244 1 112 . 1 1 11 11 THR CA C 13 61.908 0.081 . 1 . . . . 11 T CA . 17244 1 113 . 1 1 11 11 THR CB C 13 69.769 0.154 . 1 . . . . 11 T CB . 17244 1 114 . 1 1 11 11 THR CG2 C 13 21.608 0.07 . 1 . . . . 11 T CG2 . 17244 1 115 . 1 1 11 11 THR N N 15 112.62 0.103 . 1 . . . . 11 T N . 17244 1 116 . 1 1 12 12 GLY H H 1 8.458 0.004 . 1 . . . . 12 G HN . 17244 1 117 . 1 1 12 12 GLY HA2 H 1 3.97 0.004 . 2 . . . . 12 G QA . 17244 1 118 . 1 1 12 12 GLY HA3 H 1 3.97 0.004 . 2 . . . . 12 G QA . 17244 1 119 . 1 1 12 12 GLY CA C 13 45.622 0.146 . 1 . . . . 12 G CA . 17244 1 120 . 1 1 12 12 GLY N N 15 110.858 0.017 . 1 . . . . 12 G N . 17244 1 121 . 1 1 13 13 GLY H H 1 8.339 0.009 . 1 . . . . 13 G HN . 17244 1 122 . 1 1 13 13 GLY CA C 13 45.348 0.118 . 1 . . . . 13 G CA . 17244 1 123 . 1 1 13 13 GLY N N 15 109.293 0.188 . 1 . . . . 13 G N . 17244 1 124 . 1 1 15 15 SER CA C 13 58.674 0.087 . 1 . . . . 15 S CA . 17244 1 125 . 1 1 15 15 SER CB C 13 63.931 0.184 . 1 . . . . 15 S CB . 17244 1 126 . 1 1 16 16 GLY H H 1 8.445 0.002 . 1 . . . . 16 G HN . 17244 1 127 . 1 1 16 16 GLY N N 15 110.791 0.015 . 1 . . . . 16 G N . 17244 1 128 . 1 1 18 18 SER CA C 13 58.859 0.03 . 1 . . . . 18 S CA . 17244 1 129 . 1 1 18 18 SER CB C 13 63.64 0.031 . 1 . . . . 18 S CB . 17244 1 130 . 1 1 19 19 GLN H H 1 8.425 0.001 . 1 . . . . 19 Q HN . 17244 1 131 . 1 1 19 19 GLN HA H 1 4.263 0.004 . 1 . . . . 19 Q HA . 17244 1 132 . 1 1 19 19 GLN HB2 H 1 2.006 0.012 . 2 . . . . 19 Q QB . 17244 1 133 . 1 1 19 19 GLN HB3 H 1 2.006 0.012 . 2 . . . . 19 Q QB . 17244 1 134 . 1 1 19 19 GLN HE21 H 1 7.576 0.001 . 2 . . . . 19 Q HE21 . 17244 1 135 . 1 1 19 19 GLN HE22 H 1 6.877 0.003 . 2 . . . . 19 Q HE22 . 17244 1 136 . 1 1 19 19 GLN HG2 H 1 2.3 0.008 . 2 . . . . 19 Q QG . 17244 1 137 . 1 1 19 19 GLN HG3 H 1 2.3 0.008 . 2 . . . . 19 Q QG . 17244 1 138 . 1 1 19 19 GLN CA C 13 56.123 0.073 . 1 . . . . 19 Q CA . 17244 1 139 . 1 1 19 19 GLN CB C 13 29.552 0.217 . 1 . . . . 19 Q CB . 17244 1 140 . 1 1 19 19 GLN CG C 13 33.835 0.123 . 1 . . . . 19 Q CG . 17244 1 141 . 1 1 19 19 GLN N N 15 122.101 0.02 . 1 . . . . 19 Q N . 17244 1 142 . 1 1 19 19 GLN NE2 N 15 112.481 0.12 . 1 . . . . 19 Q NE2 . 17244 1 143 . 1 1 20 20 SER H H 1 8.297 0.006 . 1 . . . . 20 S HN . 17244 1 144 . 1 1 20 20 SER HA H 1 4.345 0.002 . 1 . . . . 20 S HA . 17244 1 145 . 1 1 20 20 SER HB2 H 1 3.806 0.005 . 2 . . . . 20 S QB . 17244 1 146 . 1 1 20 20 SER HB3 H 1 3.806 0.005 . 2 . . . . 20 S QB . 17244 1 147 . 1 1 20 20 SER CA C 13 58.74 0.07 . 1 . . . . 20 S CA . 17244 1 148 . 1 1 20 20 SER CB C 13 63.649 0.075 . 1 . . . . 20 S CB . 17244 1 149 . 1 1 20 20 SER N N 15 116.778 0.083 . 1 . . . . 20 S N . 17244 1 150 . 1 1 21 21 LEU H H 1 8.249 0.004 . 1 . . . . 21 L HN . 17244 1 151 . 1 1 21 21 LEU HA H 1 4.282 0.003 . 1 . . . . 21 L HA . 17244 1 152 . 1 1 21 21 LEU HB2 H 1 1.554 0.015 . 2 . . . . 21 L QB . 17244 1 153 . 1 1 21 21 LEU HB3 H 1 1.554 0.015 . 2 . . . . 21 L QB . 17244 1 154 . 1 1 21 21 LEU HD11 H 1 0.807 0.014 . 9 . . . . 21 L QQD . 17244 1 155 . 1 1 21 21 LEU HD12 H 1 0.807 0.014 . 9 . . . . 21 L QQD . 17244 1 156 . 1 1 21 21 LEU HD13 H 1 0.807 0.014 . 9 . . . . 21 L QQD . 17244 1 157 . 1 1 21 21 LEU HD21 H 1 0.807 0.014 . 9 . . . . 21 L QQD . 17244 1 158 . 1 1 21 21 LEU HD22 H 1 0.807 0.014 . 9 . . . . 21 L QQD . 17244 1 159 . 1 1 21 21 LEU HD23 H 1 0.807 0.014 . 9 . . . . 21 L QQD . 17244 1 160 . 1 1 21 21 LEU CA C 13 55.622 0.053 . 1 . . . . 21 L CA . 17244 1 161 . 1 1 21 21 LEU CB C 13 41.902 0.201 . 1 . . . . 21 L CB . 17244 1 162 . 1 1 21 21 LEU CD1 C 13 24.742 0.059 . 2 . . . . 21 L CD1 . 17244 1 163 . 1 1 21 21 LEU CG C 13 27.312 0.049 . 1 . . . . 21 L CG . 17244 1 164 . 1 1 21 21 LEU N N 15 124.125 0.018 . 1 . . . . 21 L N . 17244 1 165 . 1 1 22 22 ILE H H 1 7.909 0.004 . 1 . . . . 22 I HN . 17244 1 166 . 1 1 22 22 ILE HA H 1 3.956 0.005 . 1 . . . . 22 I HA . 17244 1 167 . 1 1 22 22 ILE HB H 1 1.687 0.013 . 1 . . . . 22 I HB . 17244 1 168 . 1 1 22 22 ILE HG12 H 1 1.342 0.018 . 2 . . . . 22 I HG12 . 17244 1 169 . 1 1 22 22 ILE HG13 H 1 1.017 0.013 . 2 . . . . 22 I HG13 . 17244 1 170 . 1 1 22 22 ILE HG21 H 1 0.717 0.014 . 9 . . . . 22 I QG2 . 17244 1 171 . 1 1 22 22 ILE HG22 H 1 0.717 0.014 . 9 . . . . 22 I QG2 . 17244 1 172 . 1 1 22 22 ILE HG23 H 1 0.717 0.014 . 9 . . . . 22 I QG2 . 17244 1 173 . 1 1 22 22 ILE CA C 13 61.367 0.092 . 1 . . . . 22 I CA . 17244 1 174 . 1 1 22 22 ILE CB C 13 38.74 0.076 . 1 . . . . 22 I CB . 17244 1 175 . 1 1 22 22 ILE CD1 C 13 17.88 0.085 . 1 . . . . 22 I CD1 . 17244 1 176 . 1 1 22 22 ILE CG1 C 13 27.532 0.049 . 1 . . . . 22 I CG1 . 17244 1 177 . 1 1 22 22 ILE N N 15 120.286 0.117 . 1 . . . . 22 I N . 17244 1 178 . 1 1 23 23 ASP H H 1 8.129 0.001 . 1 . . . . 23 D HN . 17244 1 179 . 1 1 23 23 ASP HA H 1 4.55 0.002 . 1 . . . . 23 D HA . 17244 1 180 . 1 1 23 23 ASP HB2 H 1 3.056 0.008 . 2 . . . . 23 D QB . 17244 1 181 . 1 1 23 23 ASP HB3 H 1 3.056 0.008 . 2 . . . . 23 D QB . 17244 1 182 . 1 1 23 23 ASP CA C 13 55.044 0.083 . 1 . . . . 23 D CA . 17244 1 183 . 1 1 23 23 ASP CB C 13 40.595 0.061 . 1 . . . . 23 D CB . 17244 1 184 . 1 1 23 23 ASP N N 15 122.83 0.184 . 1 . . . . 23 D N . 17244 1 185 . 1 1 24 24 GLU H H 1 8.186 0.002 . 1 . . . . 24 E HN . 17244 1 186 . 1 1 24 24 GLU HA H 1 4.197 0.003 . 1 . . . . 24 E HA . 17244 1 187 . 1 1 24 24 GLU HB2 H 1 1.958 0.014 . 2 . . . . 24 E HB2 . 17244 1 188 . 1 1 24 24 GLU HB3 H 1 1.82 0.015 . 2 . . . . 24 E HB3 . 17244 1 189 . 1 1 24 24 GLU CA C 13 58.311 0.057 . 1 . . . . 24 E CA . 17244 1 190 . 1 1 24 24 GLU CB C 13 29.964 0.054 . 1 . . . . 24 E CB . 17244 1 191 . 1 1 24 24 GLU CG C 13 36.254 0.017 . 1 . . . . 24 E CG . 17244 1 192 . 1 1 24 24 GLU N N 15 120.718 0.015 . 1 . . . . 24 E N . 17244 1 193 . 1 1 25 25 ASP H H 1 8.112 0.005 . 1 . . . . 25 D HN . 17244 1 194 . 1 1 25 25 ASP HA H 1 4.706 0.002 . 1 . . . . 25 D HA . 17244 1 195 . 1 1 25 25 ASP HB2 H 1 2.73 0.009 . 2 . . . . 25 D HB2 . 17244 1 196 . 1 1 25 25 ASP HB3 H 1 2.533 0.012 . 2 . . . . 25 D HB3 . 17244 1 197 . 1 1 25 25 ASP CA C 13 53.766 0.193 . 1 . . . . 25 D CA . 17244 1 198 . 1 1 25 25 ASP CB C 13 41.099 0.043 . 1 . . . . 25 D CB . 17244 1 199 . 1 1 25 25 ASP N N 15 117.784 0.017 . 1 . . . . 25 D N . 17244 1 200 . 1 1 26 26 ALA H H 1 7.642 0.006 . 1 . . . . 26 A HN . 17244 1 201 . 1 1 26 26 ALA HA H 1 4.221 0.003 . 1 . . . . 26 A HA . 17244 1 202 . 1 1 26 26 ALA HB1 H 1 1.457 0.015 . 9 . . . . 26 A QB . 17244 1 203 . 1 1 26 26 ALA HB2 H 1 1.457 0.015 . 9 . . . . 26 A QB . 17244 1 204 . 1 1 26 26 ALA HB3 H 1 1.457 0.015 . 9 . . . . 26 A QB . 17244 1 205 . 1 1 26 26 ALA CA C 13 52.958 0.208 . 1 . . . . 26 A CA . 17244 1 206 . 1 1 26 26 ALA CB C 13 20.05 0.067 . 1 . . . . 26 A CB . 17244 1 207 . 1 1 26 26 ALA N N 15 123.137 0.188 . 1 . . . . 26 A N . 17244 1 208 . 1 1 27 27 VAL H H 1 8.028 0.006 . 1 . . . . 27 V HN . 17244 1 209 . 1 1 27 27 VAL HA H 1 4.303 0.003 . 1 . . . . 27 V HA . 17244 1 210 . 1 1 27 27 VAL HB H 1 1.408 0.017 . 1 . . . . 27 V HB . 17244 1 211 . 1 1 27 27 VAL HG11 H 1 0.621 0.021 . 9 . . . . 27 V QQG . 17244 1 212 . 1 1 27 27 VAL HG12 H 1 0.621 0.021 . 9 . . . . 27 V QQG . 17244 1 213 . 1 1 27 27 VAL HG13 H 1 0.621 0.021 . 9 . . . . 27 V QQG . 17244 1 214 . 1 1 27 27 VAL HG21 H 1 0.621 0.021 . 9 . . . . 27 V QQG . 17244 1 215 . 1 1 27 27 VAL HG22 H 1 0.621 0.021 . 9 . . . . 27 V QQG . 17244 1 216 . 1 1 27 27 VAL HG23 H 1 0.621 0.021 . 9 . . . . 27 V QQG . 17244 1 217 . 1 1 27 27 VAL CA C 13 57.925 0.051 . 1 . . . . 27 V CA . 17244 1 218 . 1 1 27 27 VAL CB C 13 34.739 0.053 . 1 . . . . 27 V CB . 17244 1 219 . 1 1 27 27 VAL CG1 C 13 21.389 0.072 . 2 . . . . 27 V CG1 . 17244 1 220 . 1 1 27 27 VAL CG2 C 13 17.944 0.084 . 2 . . . . 27 V CG2 . 17244 1 221 . 1 1 27 27 VAL N N 15 111.974 0.233 . 1 . . . . 27 V N . 17244 1 222 . 1 1 28 28 CYS H H 1 7.399 0.008 . 1 . . . . 28 C HN . 17244 1 223 . 1 1 28 28 CYS HA H 1 3.756 0.007 . 1 . . . . 28 C HA . 17244 1 224 . 1 1 28 28 CYS HB2 H 1 3.412 0.006 . 2 . . . . 28 C HB2 . 17244 1 225 . 1 1 28 28 CYS HB3 H 1 1.926 0.013 . 2 . . . . 28 C HB3 . 17244 1 226 . 1 1 28 28 CYS CA C 13 58.635 0.13 . 1 . . . . 28 C CA . 17244 1 227 . 1 1 28 28 CYS CB C 13 31.514 0.116 . 1 . . . . 28 C CB . 17244 1 228 . 1 1 28 28 CYS N N 15 122.327 0.055 . 1 . . . . 28 C N . 17244 1 229 . 1 1 29 29 SER H H 1 9.067 0.008 . 1 . . . . 29 S HN . 17244 1 230 . 1 1 29 29 SER HA H 1 4.513 0.002 . 1 . . . . 29 S HA . 17244 1 231 . 1 1 29 29 SER HB2 H 1 3.849 0.004 . 2 . . . . 29 S QB . 17244 1 232 . 1 1 29 29 SER HB3 H 1 3.849 0.004 . 2 . . . . 29 S QB . 17244 1 233 . 1 1 29 29 SER CA C 13 60.567 0.093 . 1 . . . . 29 S CA . 17244 1 234 . 1 1 29 29 SER CB C 13 64.052 0.159 . 1 . . . . 29 S CB . 17244 1 235 . 1 1 29 29 SER N N 15 123.243 0.207 . 1 . . . . 29 S N . 17244 1 236 . 1 1 30 30 ILE H H 1 9.039 0.011 . 1 . . . . 30 I HN . 17244 1 237 . 1 1 30 30 ILE HA H 1 4.26 0.003 . 1 . . . . 30 I HA . 17244 1 238 . 1 1 30 30 ILE HB H 1 1.727 0.015 . 1 . . . . 30 I HB . 17244 1 239 . 1 1 30 30 ILE HG12 H 1 1.173 0.018 . 9 . . . . 30 I QG1 . 17244 1 240 . 1 1 30 30 ILE HG13 H 1 1.173 0.018 . 9 . . . . 30 I QG1 . 17244 1 241 . 1 1 30 30 ILE HG21 H 1 0.964 0.02 . 9 . . . . 30 I QG2 . 17244 1 242 . 1 1 30 30 ILE HG22 H 1 0.964 0.02 . 9 . . . . 30 I QG2 . 17244 1 243 . 1 1 30 30 ILE HG23 H 1 0.964 0.02 . 9 . . . . 30 I QG2 . 17244 1 244 . 1 1 30 30 ILE CA C 13 64.022 0.096 . 1 . . . . 30 I CA . 17244 1 245 . 1 1 30 30 ILE CB C 13 39.059 0.136 . 1 . . . . 30 I CB . 17244 1 246 . 1 1 30 30 ILE CD1 C 13 14.174 0.158 . 1 . . . . 30 I CD1 . 17244 1 247 . 1 1 30 30 ILE CG1 C 13 28.867 0.109 . 1 . . . . 30 I CG1 . 17244 1 248 . 1 1 30 30 ILE CG2 C 13 16.646 0.155 . 1 . . . . 30 I CG2 . 17244 1 249 . 1 1 30 30 ILE N N 15 123.865 0.07 . 1 . . . . 30 I N . 17244 1 250 . 1 1 31 31 CYS H H 1 8.087 0.013 . 1 . . . . 31 C HN . 17244 1 251 . 1 1 31 31 CYS HA H 1 4.883 0.001 . 1 . . . . 31 C HA . 17244 1 252 . 1 1 31 31 CYS HB2 H 1 3.192 0.009 . 2 . . . . 31 C HB2 . 17244 1 253 . 1 1 31 31 CYS HB3 H 1 2.696 0.011 . 2 . . . . 31 C HB3 . 17244 1 254 . 1 1 31 31 CYS CA C 13 58.785 0.078 . 1 . . . . 31 C CA . 17244 1 255 . 1 1 31 31 CYS CB C 13 31.263 0.077 . 1 . . . . 31 C CB . 17244 1 256 . 1 1 31 31 CYS N N 15 117.809 0.079 . 1 . . . . 31 C N . 17244 1 257 . 1 1 32 32 MET H H 1 7.997 0.01 . 1 . . . . 32 M HN . 17244 1 258 . 1 1 32 32 MET HA H 1 4.296 0.003 . 1 . . . . 32 M HA . 17244 1 259 . 1 1 32 32 MET HB2 H 1 1.869 0.014 . 2 . . . . 32 M HB2 . 17244 1 260 . 1 1 32 32 MET HB3 H 1 1.675 0.016 . 2 . . . . 32 M HB3 . 17244 1 261 . 1 1 32 32 MET N N 15 117.656 0.006 . 1 . . . . 32 M N . 17244 1 262 . 1 1 33 33 ASP H H 1 8.403 0.011 . 1 . . . . 33 D HN . 17244 1 263 . 1 1 33 33 ASP HA H 1 5.015 0.004 . 1 . . . . 33 D HA . 17244 1 264 . 1 1 33 33 ASP HB2 H 1 3.117 0.007 . 2 . . . . 33 D HB2 . 17244 1 265 . 1 1 33 33 ASP HB3 H 1 2.657 0.012 . 2 . . . . 33 D HB3 . 17244 1 266 . 1 1 33 33 ASP CA C 13 53.782 0.163 . 1 . . . . 33 D CA . 17244 1 267 . 1 1 33 33 ASP CB C 13 45.886 0.195 . 1 . . . . 33 D CB . 17244 1 268 . 1 1 33 33 ASP N N 15 121.157 0.017 . 1 . . . . 33 D N . 17244 1 269 . 1 1 34 34 GLY H H 1 8.679 0.007 . 1 . . . . 34 G HN . 17244 1 270 . 1 1 34 34 GLY HA2 H 1 4.363 0.002 . 2 . . . . 34 G HA2 . 17244 1 271 . 1 1 34 34 GLY HA3 H 1 3.677 0.005 . 2 . . . . 34 G HA3 . 17244 1 272 . 1 1 34 34 GLY CA C 13 45.412 0.178 . 1 . . . . 34 G CA . 17244 1 273 . 1 1 34 34 GLY N N 15 111.963 0.142 . 1 . . . . 34 G N . 17244 1 274 . 1 1 35 35 GLU H H 1 8.614 0.007 . 1 . . . . 35 E HN . 17244 1 275 . 1 1 35 35 GLU HA H 1 4.204 0.003 . 1 . . . . 35 E HA . 17244 1 276 . 1 1 35 35 GLU HB2 H 1 2.079 0.012 . 2 . . . . 35 E QB . 17244 1 277 . 1 1 35 35 GLU HB3 H 1 2.079 0.012 . 2 . . . . 35 E QB . 17244 1 278 . 1 1 35 35 GLU HG2 H 1 2.268 0.008 . 2 . . . . 35 E QG . 17244 1 279 . 1 1 35 35 GLU HG3 H 1 2.268 0.008 . 2 . . . . 35 E QG . 17244 1 280 . 1 1 35 35 GLU CA C 13 57.253 0.067 . 1 . . . . 35 E CA . 17244 1 281 . 1 1 35 35 GLU CB C 13 29.889 0.168 . 1 . . . . 35 E CB . 17244 1 282 . 1 1 35 35 GLU CG C 13 36.584 0.015 . 1 . . . . 35 E CG . 17244 1 283 . 1 1 35 35 GLU N N 15 122.754 0.269 . 1 . . . . 35 E N . 17244 1 284 . 1 1 36 36 SER H H 1 8.912 0.006 . 1 . . . . 36 S HN . 17244 1 285 . 1 1 36 36 SER HA H 1 4.291 0.003 . 1 . . . . 36 S HA . 17244 1 286 . 1 1 36 36 SER HB2 H 1 4.11 0.003 . 2 . . . . 36 S QB . 17244 1 287 . 1 1 36 36 SER HB3 H 1 4.11 0.003 . 2 . . . . 36 S QB . 17244 1 288 . 1 1 36 36 SER CA C 13 56.866 0.071 . 1 . . . . 36 S CA . 17244 1 289 . 1 1 36 36 SER CB C 13 63.479 0.029 . 1 . . . . 36 S CB . 17244 1 290 . 1 1 36 36 SER N N 15 121.176 0.175 . 1 . . . . 36 S N . 17244 1 291 . 1 1 37 37 GLN H H 1 7.965 0.003 . 1 . . . . 37 Q HN . 17244 1 292 . 1 1 37 37 GLN HA H 1 4.654 0.001 . 1 . . . . 37 Q HA . 17244 1 293 . 1 1 37 37 GLN HB2 H 1 2.19 0.013 . 2 . . . . 37 Q HB2 . 17244 1 294 . 1 1 37 37 GLN HB3 H 1 1.829 0.015 . 2 . . . . 37 Q HB3 . 17244 1 295 . 1 1 37 37 GLN HG2 H 1 2.292 0.009 . 2 . . . . 37 Q QG . 17244 1 296 . 1 1 37 37 GLN HG3 H 1 2.292 0.009 . 2 . . . . 37 Q QG . 17244 1 297 . 1 1 37 37 GLN CA C 13 54.468 0.139 . 1 . . . . 37 Q CA . 17244 1 298 . 1 1 37 37 GLN CB C 13 31.369 0.062 . 1 . . . . 37 Q CB . 17244 1 299 . 1 1 37 37 GLN CG C 13 33.093 0.028 . 1 . . . . 37 Q CG . 17244 1 300 . 1 1 37 37 GLN N N 15 122.149 0.059 . 1 . . . . 37 Q N . 17244 1 301 . 1 1 38 38 ASN H H 1 8.924 0.006 . 1 . . . . 38 N HN . 17244 1 302 . 1 1 38 38 ASN HA H 1 4.236 0.006 . 1 . . . . 38 N HA . 17244 1 303 . 1 1 38 38 ASN HB2 H 1 2.779 0.009 . 2 . . . . 38 N QB . 17244 1 304 . 1 1 38 38 ASN HB3 H 1 2.779 0.009 . 2 . . . . 38 N QB . 17244 1 305 . 1 1 38 38 ASN HD21 H 1 7.695 0.013 . 2 . . . . 38 N HD21 . 17244 1 306 . 1 1 38 38 ASN HD22 H 1 6.968 0.012 . 2 . . . . 38 N HD22 . 17244 1 307 . 1 1 38 38 ASN CA C 13 56.078 0.08 . 1 . . . . 38 N CA . 17244 1 308 . 1 1 38 38 ASN CB C 13 37.939 0.044 . 1 . . . . 38 N CB . 17244 1 309 . 1 1 38 38 ASN N N 15 118.834 0.058 . 1 . . . . 38 N N . 17244 1 310 . 1 1 38 38 ASN ND2 N 15 113.422 0.001 . 1 . . . . 38 N ND2 . 17244 1 311 . 1 1 39 39 SER H H 1 8.137 0.007 . 1 . . . . 39 S HN . 17244 1 312 . 1 1 39 39 SER HA H 1 4.36 0.002 . 1 . . . . 39 S HA . 17244 1 313 . 1 1 39 39 SER HB2 H 1 3.79 0.006 . 2 . . . . 39 S QB . 17244 1 314 . 1 1 39 39 SER HB3 H 1 3.79 0.006 . 2 . . . . 39 S QB . 17244 1 315 . 1 1 39 39 SER CA C 13 58.835 0.057 . 1 . . . . 39 S CA . 17244 1 316 . 1 1 39 39 SER CB C 13 63.117 0.103 . 1 . . . . 39 S CB . 17244 1 317 . 1 1 39 39 SER N N 15 113.136 0.082 . 1 . . . . 39 S N . 17244 1 318 . 1 1 40 40 ASN H H 1 8.005 0.007 . 1 . . . . 40 N HN . 17244 1 319 . 1 1 40 40 ASN HA H 1 4.873 0.002 . 1 . . . . 40 N HA . 17244 1 320 . 1 1 40 40 ASN HB2 H 1 2.554 0.01 . 2 . . . . 40 N QB . 17244 1 321 . 1 1 40 40 ASN HB3 H 1 2.554 0.01 . 2 . . . . 40 N QB . 17244 1 322 . 1 1 40 40 ASN HD21 H 1 6.985 0.011 . 2 . . . . 40 N HD21 . 17244 1 323 . 1 1 40 40 ASN HD22 H 1 6.755 0.01 . 2 . . . . 40 N HD22 . 17244 1 324 . 1 1 40 40 ASN CA C 13 52.849 0.081 . 1 . . . . 40 N CA . 17244 1 325 . 1 1 40 40 ASN CB C 13 37.542 0.042 . 1 . . . . 40 N CB . 17244 1 326 . 1 1 40 40 ASN N N 15 121.324 0.095 . 1 . . . . 40 N N . 17244 1 327 . 1 1 40 40 ASN ND2 N 15 111.004 0.001 . 1 . . . . 40 N ND2 . 17244 1 328 . 1 1 41 41 VAL H H 1 8.569 0.007 . 1 . . . . 41 V HN . 17244 1 329 . 1 1 41 41 VAL HA H 1 4.355 0.003 . 1 . . . . 41 V HA . 17244 1 330 . 1 1 41 41 VAL HB H 1 2.053 0.013 . 1 . . . . 41 V HB . 17244 1 331 . 1 1 41 41 VAL HG11 H 1 0.804 0.021 . 9 . . . . 41 V QG1 . 17244 1 332 . 1 1 41 41 VAL HG12 H 1 0.804 0.021 . 9 . . . . 41 V QG1 . 17244 1 333 . 1 1 41 41 VAL HG13 H 1 0.804 0.021 . 9 . . . . 41 V QG1 . 17244 1 334 . 1 1 41 41 VAL HG21 H 1 0.694 0.021 . 9 . . . . 41 V QG2 . 17244 1 335 . 1 1 41 41 VAL HG22 H 1 0.694 0.021 . 9 . . . . 41 V QG2 . 17244 1 336 . 1 1 41 41 VAL HG23 H 1 0.694 0.021 . 9 . . . . 41 V QG2 . 17244 1 337 . 1 1 41 41 VAL CA C 13 61.357 0.246 . 1 . . . . 41 V CA . 17244 1 338 . 1 1 41 41 VAL CB C 13 33.274 0.12 . 1 . . . . 41 V CB . 17244 1 339 . 1 1 41 41 VAL CG1 C 13 21.558 0.104 . 2 . . . . 41 V CG1 . 17244 1 340 . 1 1 41 41 VAL CG2 C 13 19.366 0.24 . 2 . . . . 41 V CG2 . 17244 1 341 . 1 1 41 41 VAL N N 15 119.913 0.087 . 1 . . . . 41 V N . 17244 1 342 . 1 1 42 42 ILE H H 1 8.098 0.01 . 1 . . . . 42 I HN . 17244 1 343 . 1 1 42 42 ILE HA H 1 3.985 0.004 . 1 . . . . 42 I HA . 17244 1 344 . 1 1 42 42 ILE HB H 1 1.077 0.019 . 1 . . . . 42 I HB . 17244 1 345 . 1 1 42 42 ILE HD11 H 1 -0.181 0.015 . 9 . . . . 42 I QD1 . 17244 1 346 . 1 1 42 42 ILE HD12 H 1 -0.181 0.015 . 9 . . . . 42 I QD1 . 17244 1 347 . 1 1 42 42 ILE HD13 H 1 -0.181 0.015 . 9 . . . . 42 I QD1 . 17244 1 348 . 1 1 42 42 ILE HG21 H 1 0.289 0.013 . 9 . . . . 42 I QG2 . 17244 1 349 . 1 1 42 42 ILE HG22 H 1 0.289 0.013 . 9 . . . . 42 I QG2 . 17244 1 350 . 1 1 42 42 ILE HG23 H 1 0.289 0.013 . 9 . . . . 42 I QG2 . 17244 1 351 . 1 1 42 42 ILE CA C 13 61.167 0.144 . 1 . . . . 42 I CA . 17244 1 352 . 1 1 42 42 ILE CB C 13 37.995 0.078 . 1 . . . . 42 I CB . 17244 1 353 . 1 1 42 42 ILE CD1 C 13 17.244 0.087 . 1 . . . . 42 I CD1 . 17244 1 354 . 1 1 42 42 ILE CG1 C 13 30.666 0.037 . 1 . . . . 42 I CG1 . 17244 1 355 . 1 1 42 42 ILE N N 15 120.873 0.016 . 1 . . . . 42 I N . 17244 1 356 . 1 1 43 43 LEU H H 1 8.398 0.007 . 1 . . . . 43 L HN . 17244 1 357 . 1 1 43 43 LEU HA H 1 4.53 0.012 . 1 . . . . 43 L HA . 17244 1 358 . 1 1 43 43 LEU HB2 H 1 0.909 0.02 . 2 . . . . 43 L HB2 . 17244 1 359 . 1 1 43 43 LEU HB3 H 1 0.744 0.02 . 2 . . . . 43 L HB3 . 17244 1 360 . 1 1 43 43 LEU HD11 H 1 -0.284 0.017 . 9 . . . . 43 L QD1 . 17244 1 361 . 1 1 43 43 LEU HD12 H 1 -0.284 0.017 . 9 . . . . 43 L QD1 . 17244 1 362 . 1 1 43 43 LEU HD13 H 1 -0.284 0.017 . 9 . . . . 43 L QD1 . 17244 1 363 . 1 1 43 43 LEU HD21 H 1 -0.012 0.013 . 9 . . . . 43 L QD2 . 17244 1 364 . 1 1 43 43 LEU HD22 H 1 -0.012 0.013 . 9 . . . . 43 L QD2 . 17244 1 365 . 1 1 43 43 LEU HD23 H 1 -0.012 0.013 . 9 . . . . 43 L QD2 . 17244 1 366 . 1 1 43 43 LEU HG H 1 0.805 0.014 . 1 . . . . 43 L HG . 17244 1 367 . 1 1 43 43 LEU CA C 13 53.634 0.185 . 1 . . . . 43 L CA . 17244 1 368 . 1 1 43 43 LEU CB C 13 45.719 0.066 . 1 . . . . 43 L CB . 17244 1 369 . 1 1 43 43 LEU CD1 C 13 26.64 0.052 . 2 . . . . 43 L CD1 . 17244 1 370 . 1 1 43 43 LEU N N 15 129.196 0.145 . 1 . . . . 43 L N . 17244 1 371 . 1 1 44 44 PHE H H 1 7.482 0.004 . 1 . . . . 44 F HN . 17244 1 372 . 1 1 44 44 PHE HA H 1 5.724 0.004 . 1 . . . . 44 F HA . 17244 1 373 . 1 1 44 44 PHE HB2 H 1 2.743 0.009 . 2 . . . . 44 F HB2 . 17244 1 374 . 1 1 44 44 PHE HB3 H 1 2.485 0.01 . 2 . . . . 44 F HB3 . 17244 1 375 . 1 1 44 44 PHE CA C 13 55.128 0.123 . 1 . . . . 44 F CA . 17244 1 376 . 1 1 44 44 PHE CB C 13 42.023 0.074 . 1 . . . . 44 F CB . 17244 1 377 . 1 1 44 44 PHE N N 15 114.198 0.215 . 1 . . . . 44 F N . 17244 1 378 . 1 1 45 45 CYS H H 1 9.293 0.007 . 1 . . . . 45 C HN . 17244 1 379 . 1 1 45 45 CYS HA H 1 4.743 0.005 . 1 . . . . 45 C HA . 17244 1 380 . 1 1 45 45 CYS HB2 H 1 3.309 0.007 . 2 . . . . 45 C HB2 . 17244 1 381 . 1 1 45 45 CYS HB3 H 1 2.755 0.008 . 2 . . . . 45 C HB3 . 17244 1 382 . 1 1 45 45 CYS CA C 13 59.529 0.166 . 1 . . . . 45 C CA . 17244 1 383 . 1 1 45 45 CYS CB C 13 30.615 0.097 . 1 . . . . 45 C CB . 17244 1 384 . 1 1 45 45 CYS N N 15 124.785 0.176 . 1 . . . . 45 C N . 17244 1 385 . 1 1 46 46 ASP H H 1 9.396 0.006 . 1 . . . . 46 D HN . 17244 1 386 . 1 1 46 46 ASP HA H 1 4.613 0.004 . 1 . . . . 46 D HA . 17244 1 387 . 1 1 46 46 ASP HB2 H 1 2.732 0.01 . 2 . . . . 46 D HB2 . 17244 1 388 . 1 1 46 46 ASP HB3 H 1 2.49 0.012 . 2 . . . . 46 D HB3 . 17244 1 389 . 1 1 46 46 ASP CA C 13 57.908 0.059 . 1 . . . . 46 D CA . 17244 1 390 . 1 1 46 46 ASP CB C 13 42.472 0.085 . 1 . . . . 46 D CB . 17244 1 391 . 1 1 46 46 ASP N N 15 129.807 0.159 . 1 . . . . 46 D N . 17244 1 392 . 1 1 47 47 MET H H 1 9.164 0.008 . 1 . . . . 47 M HN . 17244 1 393 . 1 1 47 47 MET HA H 1 4.668 0.003 . 1 . . . . 47 M HA . 17244 1 394 . 1 1 47 47 MET HB2 H 1 2.545 0.011 . 2 . . . . 47 M HB2 . 17244 1 395 . 1 1 47 47 MET HB3 H 1 2.026 0.014 . 2 . . . . 47 M HB3 . 17244 1 396 . 1 1 47 47 MET HG2 H 1 2.434 0.008 . 2 . . . . 47 M QG . 17244 1 397 . 1 1 47 47 MET HG3 H 1 2.434 0.008 . 2 . . . . 47 M QG . 17244 1 398 . 1 1 47 47 MET CA C 13 57.679 0.071 . 1 . . . . 47 M CA . 17244 1 399 . 1 1 47 47 MET CB C 13 34.917 0.105 . 1 . . . . 47 M CB . 17244 1 400 . 1 1 47 47 MET CG C 13 33.026 0.029 . 1 . . . . 47 M CG . 17244 1 401 . 1 1 47 47 MET N N 15 121.092 0.205 . 1 . . . . 47 M N . 17244 1 402 . 1 1 48 48 CYS H H 1 8.391 0.006 . 1 . . . . 48 C HN . 17244 1 403 . 1 1 48 48 CYS HA H 1 4.895 0.003 . 1 . . . . 48 C HA . 17244 1 404 . 1 1 48 48 CYS HB2 H 1 3.185 0.009 . 2 . . . . 48 C HB2 . 17244 1 405 . 1 1 48 48 CYS HB3 H 1 2.467 0.012 . 2 . . . . 48 C HB3 . 17244 1 406 . 1 1 48 48 CYS CA C 13 59.017 0.101 . 1 . . . . 48 C CA . 17244 1 407 . 1 1 48 48 CYS CB C 13 32.902 0.093 . 1 . . . . 48 C CB . 17244 1 408 . 1 1 48 48 CYS N N 15 119.659 0.087 . 1 . . . . 48 C N . 17244 1 409 . 1 1 49 49 ASN H H 1 8.069 0.011 . 1 . . . . 49 N HN . 17244 1 410 . 1 1 49 49 ASN HA H 1 4.717 0.015 . 1 . . . . 49 N HA . 17244 1 411 . 1 1 49 49 ASN HB2 H 1 2.947 0.008 . 2 . . . . 49 N HB2 . 17244 1 412 . 1 1 49 49 ASN HB3 H 1 2.79 0.008 . 2 . . . . 49 N HB3 . 17244 1 413 . 1 1 49 49 ASN HD21 H 1 6.779 0.009 . 2 . . . . 49 N HD21 . 17244 1 414 . 1 1 49 49 ASN HD22 H 1 7.61 0.008 . 2 . . . . 49 N HD22 . 17244 1 415 . 1 1 49 49 ASN CA C 13 55.373 0.13 . 1 . . . . 49 N CA . 17244 1 416 . 1 1 49 49 ASN CB C 13 39.609 0.085 . 1 . . . . 49 N CB . 17244 1 417 . 1 1 49 49 ASN N N 15 119.172 0.004 . 1 . . . . 49 N N . 17244 1 418 . 1 1 49 49 ASN ND2 N 15 112.521 0.001 . 1 . . . . 49 N ND2 . 17244 1 419 . 1 1 50 50 LEU H H 1 8.65 0.006 . 1 . . . . 50 L HN . 17244 1 420 . 1 1 50 50 LEU HA H 1 3.998 0.004 . 1 . . . . 50 L HA . 17244 1 421 . 1 1 50 50 LEU HB2 H 1 1.996 0.012 . 2 . . . . 50 L HB2 . 17244 1 422 . 1 1 50 50 LEU HB3 H 1 1.496 0.018 . 2 . . . . 50 L HB3 . 17244 1 423 . 1 1 50 50 LEU HD11 H 1 0.901 0.02 . 9 . . . . 50 L QD1 . 17244 1 424 . 1 1 50 50 LEU HD12 H 1 0.901 0.02 . 9 . . . . 50 L QD1 . 17244 1 425 . 1 1 50 50 LEU HD13 H 1 0.901 0.02 . 9 . . . . 50 L QD1 . 17244 1 426 . 1 1 50 50 LEU HD21 H 1 0.768 0.02 . 9 . . . . 50 L QD2 . 17244 1 427 . 1 1 50 50 LEU HD22 H 1 0.768 0.02 . 9 . . . . 50 L QD2 . 17244 1 428 . 1 1 50 50 LEU HD23 H 1 0.768 0.02 . 9 . . . . 50 L QD2 . 17244 1 429 . 1 1 50 50 LEU HG H 1 1.321 0.018 . 1 . . . . 50 L HG . 17244 1 430 . 1 1 50 50 LEU CA C 13 57.562 0.101 . 1 . . . . 50 L CA . 17244 1 431 . 1 1 50 50 LEU CB C 13 44.02 0.058 . 1 . . . . 50 L CB . 17244 1 432 . 1 1 50 50 LEU CD1 C 13 26.414 0.053 . 2 . . . . 50 L CD1 . 17244 1 433 . 1 1 50 50 LEU N N 15 123.831 0.103 . 1 . . . . 50 L N . 17244 1 434 . 1 1 51 51 ALA H H 1 8.242 0.007 . 1 . . . . 51 A HN . 17244 1 435 . 1 1 51 51 ALA HA H 1 5.219 0.005 . 1 . . . . 51 A HA . 17244 1 436 . 1 1 51 51 ALA HB1 H 1 0.871 0.018 . 9 . . . . 51 A QB . 17244 1 437 . 1 1 51 51 ALA HB2 H 1 0.871 0.018 . 9 . . . . 51 A QB . 17244 1 438 . 1 1 51 51 ALA HB3 H 1 0.871 0.018 . 9 . . . . 51 A QB . 17244 1 439 . 1 1 51 51 ALA CA C 13 49.355 0.055 . 1 . . . . 51 A CA . 17244 1 440 . 1 1 51 51 ALA CB C 13 20.516 0.22 . 1 . . . . 51 A CB . 17244 1 441 . 1 1 51 51 ALA N N 15 129.019 0.234 . 1 . . . . 51 A N . 17244 1 442 . 1 1 52 52 VAL H H 1 8.474 0.008 . 1 . . . . 52 V HN . 17244 1 443 . 1 1 52 52 VAL HA H 1 5.366 0.002 . 1 . . . . 52 V HA . 17244 1 444 . 1 1 52 52 VAL HB H 1 1.93 0.013 . 1 . . . . 52 V HB . 17244 1 445 . 1 1 52 52 VAL HG11 H 1 0.706 0.014 . 9 . . . . 52 V QG1 . 17244 1 446 . 1 1 52 52 VAL HG12 H 1 0.706 0.014 . 9 . . . . 52 V QG1 . 17244 1 447 . 1 1 52 52 VAL HG13 H 1 0.706 0.014 . 9 . . . . 52 V QG1 . 17244 1 448 . 1 1 52 52 VAL HG21 H 1 0.249 0.015 . 9 . . . . 52 V QG2 . 17244 1 449 . 1 1 52 52 VAL HG22 H 1 0.249 0.015 . 9 . . . . 52 V QG2 . 17244 1 450 . 1 1 52 52 VAL HG23 H 1 0.249 0.015 . 9 . . . . 52 V QG2 . 17244 1 451 . 1 1 52 52 VAL CA C 13 58.27 0.062 . 1 . . . . 52 V CA . 17244 1 452 . 1 1 52 52 VAL CB C 13 37.734 0.11 . 1 . . . . 52 V CB . 17244 1 453 . 1 1 52 52 VAL CG1 C 13 23.648 0.063 . 2 . . . . 52 V CG1 . 17244 1 454 . 1 1 52 52 VAL N N 15 116.019 0.128 . 1 . . . . 52 V N . 17244 1 455 . 1 1 53 53 HIS H H 1 9.221 0.006 . 1 . . . . 53 H HN . 17244 1 456 . 1 1 53 53 HIS HA H 1 4.595 0.001 . 1 . . . . 53 H HA . 17244 1 457 . 1 1 53 53 HIS HB2 H 1 3.073 0.009 . 2 . . . . 53 H QB . 17244 1 458 . 1 1 53 53 HIS HB3 H 1 3.073 0.009 . 2 . . . . 53 H QB . 17244 1 459 . 1 1 53 53 HIS CA C 13 58.764 0.078 . 1 . . . . 53 H CA . 17244 1 460 . 1 1 53 53 HIS CB C 13 31.792 0.076 . 1 . . . . 53 H CB . 17244 1 461 . 1 1 53 53 HIS N N 15 119.567 0.12 . 1 . . . . 53 H N . 17244 1 462 . 1 1 54 54 GLN H H 1 8.681 0.013 . 1 . . . . 54 Q HN . 17244 1 463 . 1 1 54 54 GLN HA H 1 3.676 0.005 . 1 . . . . 54 Q HA . 17244 1 464 . 1 1 54 54 GLN HB2 H 1 2.439 0.012 . 2 . . . . 54 Q HB2 . 17244 1 465 . 1 1 54 54 GLN HB3 H 1 2.231 0.017 . 2 . . . . 54 Q HB3 . 17244 1 466 . 1 1 54 54 GLN HE21 H 1 7.035 0.008 . 2 . . . . 54 Q HE21 . 17244 1 467 . 1 1 54 54 GLN HE22 H 1 6.534 0.01 . 2 . . . . 54 Q HE22 . 17244 1 468 . 1 1 54 54 GLN HG2 H 1 2.521 0.007 . 2 . . . . 54 Q QG . 17244 1 469 . 1 1 54 54 GLN HG3 H 1 2.521 0.007 . 2 . . . . 54 Q QG . 17244 1 470 . 1 1 54 54 GLN CA C 13 60.579 0.096 . 1 . . . . 54 Q CA . 17244 1 471 . 1 1 54 54 GLN CB C 13 31.387 0.105 . 1 . . . . 54 Q CB . 17244 1 472 . 1 1 54 54 GLN CG C 13 36.048 0.017 . 1 . . . . 54 Q CG . 17244 1 473 . 1 1 54 54 GLN N N 15 121.462 0.016 . 1 . . . . 54 Q N . 17244 1 474 . 1 1 54 54 GLN NE2 N 15 107.118 0.001 . 1 . . . . 54 Q NE2 . 17244 1 475 . 1 1 55 55 GLU H H 1 8.985 0.007 . 1 . . . . 55 E HN . 17244 1 476 . 1 1 55 55 GLU HA H 1 4.106 0.003 . 1 . . . . 55 E HA . 17244 1 477 . 1 1 55 55 GLU HB2 H 1 1.987 0.014 . 2 . . . . 55 E HB2 . 17244 1 478 . 1 1 55 55 GLU HB3 H 1 1.827 0.013 . 2 . . . . 55 E HB3 . 17244 1 479 . 1 1 55 55 GLU HG2 H 1 2.119 0.009 . 2 . . . . 55 E QG . 17244 1 480 . 1 1 55 55 GLU HG3 H 1 2.119 0.009 . 2 . . . . 55 E QG . 17244 1 481 . 1 1 55 55 GLU CA C 13 58.774 0.068 . 1 . . . . 55 E CA . 17244 1 482 . 1 1 55 55 GLU CB C 13 29.605 0.011 . 1 . . . . 55 E CB . 17244 1 483 . 1 1 55 55 GLU CG C 13 36.55 0.016 . 1 . . . . 55 E CG . 17244 1 484 . 1 1 55 55 GLU N N 15 116.776 0.066 . 1 . . . . 55 E N . 17244 1 485 . 1 1 56 56 CYS H H 1 6.641 0.006 . 1 . . . . 56 C HN . 17244 1 486 . 1 1 56 56 CYS HA H 1 4.13 0.004 . 1 . . . . 56 C HA . 17244 1 487 . 1 1 56 56 CYS HB2 H 1 2.845 0.009 . 2 . . . . 56 C HB2 . 17244 1 488 . 1 1 56 56 CYS HB3 H 1 3.075 0.008 . 2 . . . . 56 C HB3 . 17244 1 489 . 1 1 56 56 CYS CA C 13 62.879 0.137 . 1 . . . . 56 C CA . 17244 1 490 . 1 1 56 56 CYS CB C 13 29.932 0.19 . 1 . . . . 56 C CB . 17244 1 491 . 1 1 56 56 CYS N N 15 115.959 0.134 . 1 . . . . 56 C N . 17244 1 492 . 1 1 57 57 TYR H H 1 7.818 0.007 . 1 . . . . 57 Y HN . 17244 1 493 . 1 1 57 57 TYR HA H 1 4.489 0.002 . 1 . . . . 57 Y HA . 17244 1 494 . 1 1 57 57 TYR HB2 H 1 2.693 0.011 . 2 . . . . 57 Y QB . 17244 1 495 . 1 1 57 57 TYR HB3 H 1 2.693 0.011 . 2 . . . . 57 Y QB . 17244 1 496 . 1 1 57 57 TYR CA C 13 58.068 0.084 . 1 . . . . 57 Y CA . 17244 1 497 . 1 1 57 57 TYR CB C 13 41.67 0.166 . 1 . . . . 57 Y CB . 17244 1 498 . 1 1 57 57 TYR N N 15 117.26 0.054 . 1 . . . . 57 Y N . 17244 1 499 . 1 1 58 58 GLY H H 1 7.776 0.008 . 1 . . . . 58 G HN . 17244 1 500 . 1 1 58 58 GLY HA2 H 1 4.244 0.003 . 2 . . . . 58 G QA . 17244 1 501 . 1 1 58 58 GLY HA3 H 1 4.244 0.003 . 2 . . . . 58 G QA . 17244 1 502 . 1 1 58 58 GLY CA C 13 46.79 0.043 . 1 . . . . 58 G CA . 17244 1 503 . 1 1 58 58 GLY N N 15 107.988 0.167 . 1 . . . . 58 G N . 17244 1 504 . 1 1 59 59 VAL H H 1 8.287 0.012 . 1 . . . . 59 V HN . 17244 1 505 . 1 1 59 59 VAL CA C 13 58.297 0.071 . 1 . . . . 59 V CA . 17244 1 506 . 1 1 59 59 VAL CB C 13 32.443 0.036 . 1 . . . . 59 V CB . 17244 1 507 . 1 1 59 59 VAL CG1 C 13 23.293 0.117 . 2 . . . . 59 V CG1 . 17244 1 508 . 1 1 59 59 VAL CG2 C 13 18.184 0.172 . 2 . . . . 59 V CG2 . 17244 1 509 . 1 1 59 59 VAL N N 15 122.37 0.049 . 1 . . . . 59 V N . 17244 1 510 . 1 1 60 60 PRO HA H 1 4.24 0.003 . 1 . . . . 60 P HA . 17244 1 511 . 1 1 60 60 PRO HB2 H 1 2.132 0.012 . 2 . . . . 60 P HB2 . 17244 1 512 . 1 1 60 60 PRO HB3 H 1 1.713 0.016 . 2 . . . . 60 P HB3 . 17244 1 513 . 1 1 60 60 PRO HD2 H 1 3.673 0.009 . 2 . . . . 60 P QD . 17244 1 514 . 1 1 60 60 PRO HD3 H 1 3.673 0.009 . 2 . . . . 60 P QD . 17244 1 515 . 1 1 60 60 PRO HG2 H 1 1.961 0.009 . 2 . . . . 60 P QG . 17244 1 516 . 1 1 60 60 PRO HG3 H 1 1.961 0.009 . 2 . . . . 60 P QG . 17244 1 517 . 1 1 60 60 PRO CA C 13 64.46 0.077 . 1 . . . . 60 P CA . 17244 1 518 . 1 1 60 60 PRO CB C 13 32.059 0.11 . 1 . . . . 60 P CB . 17244 1 519 . 1 1 60 60 PRO CD C 13 50.731 0.037 . 1 . . . . 60 P CD . 17244 1 520 . 1 1 60 60 PRO CG C 13 27.279 0.049 . 1 . . . . 60 P CG . 17244 1 521 . 1 1 61 61 TYR H H 1 7.116 0.007 . 1 . . . . 61 Y HN . 17244 1 522 . 1 1 61 61 TYR HA H 1 4.679 0.001 . 1 . . . . 61 Y HA . 17244 1 523 . 1 1 61 61 TYR HB2 H 1 2.942 0.008 . 2 . . . . 61 Y HB2 . 17244 1 524 . 1 1 61 61 TYR HB3 H 1 2.758 0.01 . 2 . . . . 61 Y HB3 . 17244 1 525 . 1 1 61 61 TYR CA C 13 55.425 0.087 . 1 . . . . 61 Y CA . 17244 1 526 . 1 1 61 61 TYR CB C 13 40.145 0.108 . 1 . . . . 61 Y CB . 17244 1 527 . 1 1 61 61 TYR N N 15 114.766 0.199 . 1 . . . . 61 Y N . 17244 1 528 . 1 1 62 62 ILE H H 1 8.784 0.006 . 1 . . . . 62 I HN . 17244 1 529 . 1 1 62 62 ILE HA H 1 4.035 0.004 . 1 . . . . 62 I HA . 17244 1 530 . 1 1 62 62 ILE HB H 1 1.719 0.015 . 1 . . . . 62 I HB . 17244 1 531 . 1 1 62 62 ILE CA C 13 61.526 0.075 . 1 . . . . 62 I CA . 17244 1 532 . 1 1 62 62 ILE CB C 13 37.099 0.036 . 1 . . . . 62 I CB . 17244 1 533 . 1 1 62 62 ILE CD1 C 13 12.738 0.214 . 1 . . . . 62 I CD1 . 17244 1 534 . 1 1 62 62 ILE CG1 C 13 29.813 0.043 . 1 . . . . 62 I CG1 . 17244 1 535 . 1 1 62 62 ILE CG2 C 13 17.903 0.13 . 1 . . . . 62 I CG2 . 17244 1 536 . 1 1 62 62 ILE N N 15 124.688 0.167 . 1 . . . . 62 I N . 17244 1 537 . 1 1 63 63 PRO HA H 1 4.482 0.002 . 1 . . . . 63 P HA . 17244 1 538 . 1 1 63 63 PRO HB2 H 1 1.964 0.012 . 2 . . . . 63 P HB2 . 17244 1 539 . 1 1 63 63 PRO HB3 H 1 2.345 0.011 . 2 . . . . 63 P HB3 . 17244 1 540 . 1 1 63 63 PRO HD2 H 1 3.294 0.005 . 2 . . . . 63 P HD2 . 17244 1 541 . 1 1 63 63 PRO HG2 H 1 2.194 0.008 . 2 . . . . 63 P QG . 17244 1 542 . 1 1 63 63 PRO HG3 H 1 2.194 0.008 . 2 . . . . 63 P QG . 17244 1 543 . 1 1 63 63 PRO CA C 13 62.541 0.083 . 1 . . . . 63 P CA . 17244 1 544 . 1 1 63 63 PRO CB C 13 31.912 0.167 . 1 . . . . 63 P CB . 17244 1 545 . 1 1 63 63 PRO CD C 13 50.4 0.035 . 1 . . . . 63 P CD . 17244 1 546 . 1 1 63 63 PRO CG C 13 27.863 0.047 . 1 . . . . 63 P CG . 17244 1 547 . 1 1 64 64 GLU H H 1 8.664 0.006 . 1 . . . . 64 E HN . 17244 1 548 . 1 1 64 64 GLU HA H 1 4.08 0.005 . 1 . . . . 64 E HA . 17244 1 549 . 1 1 64 64 GLU HB2 H 1 1.973 0.012 . 2 . . . . 64 E QB . 17244 1 550 . 1 1 64 64 GLU HB3 H 1 1.973 0.012 . 2 . . . . 64 E QB . 17244 1 551 . 1 1 64 64 GLU HG2 H 1 2.301 0.009 . 2 . . . . 64 E QG . 17244 1 552 . 1 1 64 64 GLU HG3 H 1 2.301 0.009 . 2 . . . . 64 E QG . 17244 1 553 . 1 1 64 64 GLU CA C 13 58.271 0.116 . 1 . . . . 64 E CA . 17244 1 554 . 1 1 64 64 GLU CB C 13 29.976 0.053 . 1 . . . . 64 E CB . 17244 1 555 . 1 1 64 64 GLU CG C 13 36.463 0.016 . 1 . . . . 64 E CG . 17244 1 556 . 1 1 64 64 GLU N N 15 120.672 0.176 . 1 . . . . 64 E N . 17244 1 557 . 1 1 65 65 GLY H H 1 8.162 0.007 . 1 . . . . 65 G HN . 17244 1 558 . 1 1 65 65 GLY HA2 H 1 4.285 0.003 . 2 . . . . 65 G HA2 . 17244 1 559 . 1 1 65 65 GLY HA3 H 1 3.675 0.004 . 2 . . . . 65 G HA3 . 17244 1 560 . 1 1 65 65 GLY CA C 13 43.861 0.076 . 1 . . . . 65 G CA . 17244 1 561 . 1 1 65 65 GLY N N 15 108.18 0.157 . 1 . . . . 65 G N . 17244 1 562 . 1 1 66 66 GLN H H 1 8.266 0.001 . 1 . . . . 66 Q HN . 17244 1 563 . 1 1 66 66 GLN HA H 1 4.348 0.002 . 1 . . . . 66 Q HA . 17244 1 564 . 1 1 66 66 GLN HB2 H 1 2.228 0.013 . 2 . . . . 66 Q HB2 . 17244 1 565 . 1 1 66 66 GLN HB3 H 1 1.913 0.015 . 2 . . . . 66 Q HB3 . 17244 1 566 . 1 1 66 66 GLN HE21 H 1 7.609 0.009 . 2 . . . . 66 Q HE21 . 17244 1 567 . 1 1 66 66 GLN HE22 H 1 6.783 0.008 . 2 . . . . 66 Q HE22 . 17244 1 568 . 1 1 66 66 GLN CA C 13 56.863 0.048 . 1 . . . . 66 Q CA . 17244 1 569 . 1 1 66 66 GLN CB C 13 30.165 0.073 . 1 . . . . 66 Q CB . 17244 1 570 . 1 1 66 66 GLN CG C 13 34.316 0.024 . 1 . . . . 66 Q CG . 17244 1 571 . 1 1 66 66 GLN N N 15 119.582 0.079 . 1 . . . . 66 Q N . 17244 1 572 . 1 1 66 66 GLN NE2 N 15 111.564 0.001 . 1 . . . . 66 Q NE2 . 17244 1 573 . 1 1 67 67 TRP H H 1 8.983 0.009 . 1 . . . . 67 W HN . 17244 1 574 . 1 1 67 67 TRP HA H 1 4.548 0.002 . 1 . . . . 67 W HA . 17244 1 575 . 1 1 67 67 TRP HB2 H 1 3.534 0.013 . 2 . . . . 67 W HB2 . 17244 1 576 . 1 1 67 67 TRP HB3 H 1 2.707 0.01 . 2 . . . . 67 W HB3 . 17244 1 577 . 1 1 67 67 TRP HE1 H 1 9.951 0.008 . 1 . . . . 67 W HE1 . 17244 1 578 . 1 1 67 67 TRP CA C 13 59.658 0.102 . 1 . . . . 67 W CA . 17244 1 579 . 1 1 67 67 TRP CB C 13 30.538 0.175 . 1 . . . . 67 W CB . 17244 1 580 . 1 1 67 67 TRP N N 15 124.059 0.041 . 1 . . . . 67 W N . 17244 1 581 . 1 1 67 67 TRP NE1 N 15 129.82 0.059 . 1 . . . . 67 W NE1 . 17244 1 582 . 1 1 68 68 LEU H H 1 6.675 0.006 . 1 . . . . 68 L HN . 17244 1 583 . 1 1 68 68 LEU HA H 1 5.141 0.003 . 1 . . . . 68 L HA . 17244 1 584 . 1 1 68 68 LEU HB2 H 1 1.227 0.018 . 2 . . . . 68 L HB2 . 17244 1 585 . 1 1 68 68 LEU HB3 H 1 1.002 0.021 . 2 . . . . 68 L HB3 . 17244 1 586 . 1 1 68 68 LEU HD11 H 1 0.809 0.02 . 9 . . . . 68 L QD1 . 17244 1 587 . 1 1 68 68 LEU HD12 H 1 0.809 0.02 . 9 . . . . 68 L QD1 . 17244 1 588 . 1 1 68 68 LEU HD13 H 1 0.809 0.02 . 9 . . . . 68 L QD1 . 17244 1 589 . 1 1 68 68 LEU HD21 H 1 0.704 0.02 . 9 . . . . 68 L QD2 . 17244 1 590 . 1 1 68 68 LEU HD22 H 1 0.704 0.02 . 9 . . . . 68 L QD2 . 17244 1 591 . 1 1 68 68 LEU HD23 H 1 0.704 0.02 . 9 . . . . 68 L QD2 . 17244 1 592 . 1 1 68 68 LEU HG H 1 1.395 0.017 . 1 . . . . 68 L HG . 17244 1 593 . 1 1 68 68 LEU CA C 13 51.957 0.216 . 1 . . . . 68 L CA . 17244 1 594 . 1 1 68 68 LEU CB C 13 45.526 0.123 . 1 . . . . 68 L CB . 17244 1 595 . 1 1 68 68 LEU CD1 C 13 25.456 0.056 . 2 . . . . 68 L CD1 . 17244 1 596 . 1 1 68 68 LEU CD2 C 13 28.427 0.045 . 2 . . . . 68 L CD2 . 17244 1 597 . 1 1 68 68 LEU N N 15 125.701 0.228 . 1 . . . . 68 L N . 17244 1 598 . 1 1 69 69 CYS H H 1 8.704 0.009 . 1 . . . . 69 C HN . 17244 1 599 . 1 1 69 69 CYS HA H 1 3.845 0.005 . 1 . . . . 69 C HA . 17244 1 600 . 1 1 69 69 CYS HB2 H 1 3.347 0.008 . 2 . . . . 69 C HB2 . 17244 1 601 . 1 1 69 69 CYS HB3 H 1 2.29 0.013 . 2 . . . . 69 C HB3 . 17244 1 602 . 1 1 69 69 CYS CA C 13 57.633 0.073 . 1 . . . . 69 C CA . 17244 1 603 . 1 1 69 69 CYS CB C 13 30.702 0.102 . 1 . . . . 69 C CB . 17244 1 604 . 1 1 69 69 CYS N N 15 122.133 0.062 . 1 . . . . 69 C N . 17244 1 605 . 1 1 70 70 ARG H H 1 8.494 0.011 . 1 . . . . 70 R HN . 17244 1 606 . 1 1 70 70 ARG HA H 1 3.851 0.005 . 1 . . . . 70 R HA . 17244 1 607 . 1 1 70 70 ARG HB2 H 1 1.773 0.016 . 2 . . . . 70 R QB . 17244 1 608 . 1 1 70 70 ARG HB3 H 1 1.773 0.016 . 2 . . . . 70 R QB . 17244 1 609 . 1 1 70 70 ARG HD2 H 1 3.208 0.006 . 2 . . . . 70 R HD2 . 17244 1 610 . 1 1 70 70 ARG HD3 H 1 3.021 0.006 . 2 . . . . 70 R HD3 . 17244 1 611 . 1 1 70 70 ARG HG2 H 1 1.796 0.01 . 2 . . . . 70 R QG . 17244 1 612 . 1 1 70 70 ARG HG3 H 1 1.796 0.01 . 2 . . . . 70 R QG . 17244 1 613 . 1 1 70 70 ARG CA C 13 60.077 0.097 . 1 . . . . 70 R CA . 17244 1 614 . 1 1 70 70 ARG CB C 13 30.491 0.016 . 1 . . . . 70 R CB . 17244 1 615 . 1 1 70 70 ARG CD C 13 43.446 0.01 . 1 . . . . 70 R CD . 17244 1 616 . 1 1 70 70 ARG CG C 13 30.098 0.039 . 1 . . . . 70 R CG . 17244 1 617 . 1 1 70 70 ARG N N 15 115.453 0.036 . 1 . . . . 70 R N . 17244 1 618 . 1 1 71 71 HIS H H 1 7.947 0.013 . 1 . . . . 71 H HN . 17244 1 619 . 1 1 71 71 HIS HA H 1 4.37 0.003 . 1 . . . . 71 H HA . 17244 1 620 . 1 1 71 71 HIS HB2 H 1 3.306 0.007 . 2 . . . . 71 H QB . 17244 1 621 . 1 1 71 71 HIS HB3 H 1 3.306 0.007 . 2 . . . . 71 H QB . 17244 1 622 . 1 1 71 71 HIS CA C 13 59.549 0.152 . 1 . . . . 71 H CA . 17244 1 623 . 1 1 71 71 HIS CB C 13 29.93 0.121 . 1 . . . . 71 H CB . 17244 1 624 . 1 1 71 71 HIS N N 15 118.765 0.085 . 1 . . . . 71 H N . 17244 1 625 . 1 1 72 72 CYS H H 1 8.732 0.01 . 1 . . . . 72 C HN . 17244 1 626 . 1 1 72 72 CYS HA H 1 3.767 0.005 . 1 . . . . 72 C HA . 17244 1 627 . 1 1 72 72 CYS HB2 H 1 3.005 0.009 . 2 . . . . 72 C HB2 . 17244 1 628 . 1 1 72 72 CYS HB3 H 1 2.603 0.012 . 2 . . . . 72 C HB3 . 17244 1 629 . 1 1 72 72 CYS CA C 13 65.113 0.071 . 1 . . . . 72 C CA . 17244 1 630 . 1 1 72 72 CYS CB C 13 29.289 0.068 . 1 . . . . 72 C CB . 17244 1 631 . 1 1 72 72 CYS N N 15 126.541 0.158 . 1 . . . . 72 C N . 17244 1 632 . 1 1 73 73 LEU H H 1 8.309 0.011 . 1 . . . . 73 L HN . 17244 1 633 . 1 1 73 73 LEU HA H 1 3.833 0.006 . 1 . . . . 73 L HA . 17244 1 634 . 1 1 73 73 LEU HB2 H 1 1.554 0.016 . 2 . . . . 73 L HB2 . 17244 1 635 . 1 1 73 73 LEU HB3 H 1 1.421 0.016 . 2 . . . . 73 L HB3 . 17244 1 636 . 1 1 73 73 LEU HD11 H 1 0.758 0.013 . 9 . . . . 73 L QQD . 17244 1 637 . 1 1 73 73 LEU HD12 H 1 0.758 0.013 . 9 . . . . 73 L QQD . 17244 1 638 . 1 1 73 73 LEU HD13 H 1 0.758 0.013 . 9 . . . . 73 L QQD . 17244 1 639 . 1 1 73 73 LEU HD21 H 1 0.758 0.013 . 9 . . . . 73 L QQD . 17244 1 640 . 1 1 73 73 LEU HD22 H 1 0.758 0.013 . 9 . . . . 73 L QQD . 17244 1 641 . 1 1 73 73 LEU HD23 H 1 0.758 0.013 . 9 . . . . 73 L QQD . 17244 1 642 . 1 1 73 73 LEU HG H 1 1.448 0.011 . 1 . . . . 73 L HG . 17244 1 643 . 1 1 73 73 LEU CA C 13 57.622 0.102 . 1 . . . . 73 L CA . 17244 1 644 . 1 1 73 73 LEU CB C 13 42.193 0.163 . 1 . . . . 73 L CB . 17244 1 645 . 1 1 73 73 LEU CD1 C 13 24.698 0.06 . 2 . . . . 73 L CD1 . 17244 1 646 . 1 1 73 73 LEU N N 15 119.954 0.01 . 1 . . . . 73 L N . 17244 1 647 . 1 1 74 74 GLN H H 1 7.447 0.006 . 1 . . . . 74 Q HN . 17244 1 648 . 1 1 74 74 GLN HA H 1 4.103 0.004 . 1 . . . . 74 Q HA . 17244 1 649 . 1 1 74 74 GLN HB2 H 1 2.074 0.012 . 2 . . . . 74 Q QB . 17244 1 650 . 1 1 74 74 GLN HB3 H 1 2.074 0.012 . 2 . . . . 74 Q QB . 17244 1 651 . 1 1 74 74 GLN HE21 H 1 6.849 0.007 . 2 . . . . 74 Q HE21 . 17244 1 652 . 1 1 74 74 GLN HE22 H 1 7.558 0.006 . 2 . . . . 74 Q HE22 . 17244 1 653 . 1 1 74 74 GLN HG2 H 1 2.404 0.009 . 2 . . . . 74 Q QG . 17244 1 654 . 1 1 74 74 GLN HG3 H 1 2.404 0.009 . 2 . . . . 74 Q QG . 17244 1 655 . 1 1 74 74 GLN CA C 13 57.383 0.105 . 1 . . . . 74 Q CA . 17244 1 656 . 1 1 74 74 GLN CB C 13 28.582 0.088 . 1 . . . . 74 Q CB . 17244 1 657 . 1 1 74 74 GLN CG C 13 34.096 0.024 . 1 . . . . 74 Q CG . 17244 1 658 . 1 1 74 74 GLN N N 15 116.793 0.09 . 1 . . . . 74 Q N . 17244 1 659 . 1 1 74 74 GLN NE2 N 15 113.234 0.019 . 1 . . . . 74 Q NE2 . 17244 1 660 . 1 1 75 75 SER H H 1 7.717 0.005 . 1 . . . . 75 S HN . 17244 1 661 . 1 1 75 75 SER HA H 1 4.3 0.002 . 1 . . . . 75 S HA . 17244 1 662 . 1 1 75 75 SER HB2 H 1 3.802 0.005 . 2 . . . . 75 S QB . 17244 1 663 . 1 1 75 75 SER HB3 H 1 3.802 0.005 . 2 . . . . 75 S QB . 17244 1 664 . 1 1 75 75 SER CA C 13 59.598 0.156 . 1 . . . . 75 S CA . 17244 1 665 . 1 1 75 75 SER CB C 13 63.228 0.135 . 1 . . . . 75 S CB . 17244 1 666 . 1 1 75 75 SER N N 15 114.67 0.192 . 1 . . . . 75 S N . 17244 1 667 . 1 1 76 76 ARG H H 1 7.725 0.006 . 1 . . . . 76 R HN . 17244 1 668 . 1 1 76 76 ARG HA H 1 4.208 0.003 . 1 . . . . 76 R HA . 17244 1 669 . 1 1 76 76 ARG HB2 H 1 1.804 0.013 . 2 . . . . 76 R HB2 . 17244 1 670 . 1 1 76 76 ARG HB3 H 1 1.723 0.015 . 2 . . . . 76 R HB3 . 17244 1 671 . 1 1 76 76 ARG HD2 H 1 3.077 0.005 . 2 . . . . 76 R QD . 17244 1 672 . 1 1 76 76 ARG HD3 H 1 3.077 0.005 . 2 . . . . 76 R QD . 17244 1 673 . 1 1 76 76 ARG HG2 H 1 1.617 0.01 . 2 . . . . 76 R QG . 17244 1 674 . 1 1 76 76 ARG HG3 H 1 1.617 0.01 . 2 . . . . 76 R QG . 17244 1 675 . 1 1 76 76 ARG CA C 13 56.311 0.084 . 1 . . . . 76 R CA . 17244 1 676 . 1 1 76 76 ARG CB C 13 30.537 0.099 . 1 . . . . 76 R CB . 17244 1 677 . 1 1 76 76 ARG CD C 13 43.388 0.01 . 1 . . . . 76 R CD . 17244 1 678 . 1 1 76 76 ARG CG C 13 26.832 0.052 . 1 . . . . 76 R CG . 17244 1 679 . 1 1 76 76 ARG N N 15 121.383 0.155 . 1 . . . . 76 R N . 17244 1 680 . 1 1 77 77 ALA H H 1 7.872 0.003 . 1 . . . . 77 A HN . 17244 1 681 . 1 1 77 77 ALA HA H 1 4.324 0.003 . 1 . . . . 77 A HA . 17244 1 682 . 1 1 77 77 ALA HB1 H 1 1.358 0.015 . 9 . . . . 77 A QB . 17244 1 683 . 1 1 77 77 ALA HB2 H 1 1.358 0.015 . 9 . . . . 77 A QB . 17244 1 684 . 1 1 77 77 ALA HB3 H 1 1.358 0.015 . 9 . . . . 77 A QB . 17244 1 685 . 1 1 77 77 ALA CA C 13 52.45 0.177 . 1 . . . . 77 A CA . 17244 1 686 . 1 1 77 77 ALA CB C 13 19.385 0.179 . 1 . . . . 77 A CB . 17244 1 687 . 1 1 77 77 ALA N N 15 123.404 0.089 . 1 . . . . 77 A N . 17244 1 688 . 1 1 78 78 ARG H H 1 8.384 0.003 . 1 . . . . 78 R HN . 17244 1 689 . 1 1 78 78 ARG CA C 13 56.031 0.000 . 1 . . . . 78 R CA . 17244 1 690 . 1 1 78 78 ARG CB C 13 30.581 0.000 . 1 . . . . 78 R CB . 17244 1 691 . 1 1 78 78 ARG N N 15 120.609 0.146 . 1 . . . . 78 R N . 17244 1 692 . 1 1 79 79 PRO HA H 1 4.342 0.002 . 1 . . . . 79 P HA . 17244 1 693 . 1 1 79 79 PRO HB2 H 1 2.243 0.011 . 2 . . . . 79 P HB2 . 17244 1 694 . 1 1 79 79 PRO HB3 H 1 1.823 0.014 . 2 . . . . 79 P HB3 . 17244 1 695 . 1 1 79 79 PRO HD2 H 1 3.742 0.003 . 2 . . . . 79 P HD2 . 17244 1 696 . 1 1 79 79 PRO HD3 H 1 3.562 0.004 . 2 . . . . 79 P HD3 . 17244 1 697 . 1 1 79 79 PRO HG2 H 1 1.938 0.009 . 2 . . . . 79 P QG . 17244 1 698 . 1 1 79 79 PRO HG3 H 1 1.938 0.009 . 2 . . . . 79 P QG . 17244 1 699 . 1 1 79 79 PRO CA C 13 63.014 0.115 . 1 . . . . 79 P CA . 17244 1 700 . 1 1 79 79 PRO CB C 13 32.115 0.118 . 1 . . . . 79 P CB . 17244 1 701 . 1 1 79 79 PRO CD C 13 50.402 0.036 . 1 . . . . 79 P CD . 17244 1 702 . 1 1 79 79 PRO CG C 13 27.668 0.048 . 1 . . . . 79 P CG . 17244 1 703 . 1 1 80 80 ALA H H 1 8.412 0.002 . 1 . . . . 80 A HN . 17244 1 704 . 1 1 80 80 ALA HA H 1 4.221 0.003 . 1 . . . . 80 A HA . 17244 1 705 . 1 1 80 80 ALA HB1 H 1 1.323 0.015 . 9 . . . . 80 A QB . 17244 1 706 . 1 1 80 80 ALA HB2 H 1 1.323 0.015 . 9 . . . . 80 A QB . 17244 1 707 . 1 1 80 80 ALA HB3 H 1 1.323 0.015 . 9 . . . . 80 A QB . 17244 1 708 . 1 1 80 80 ALA CA C 13 52.351 0.117 . 1 . . . . 80 A CA . 17244 1 709 . 1 1 80 80 ALA CB C 13 19.112 0.205 . 1 . . . . 80 A CB . 17244 1 710 . 1 1 80 80 ALA N N 15 124.231 0.232 . 1 . . . . 80 A N . 17244 1 711 . 1 1 81 81 LEU H H 1 8.209 0.002 . 1 . . . . 81 L HN . 17244 1 712 . 1 1 81 81 LEU CA C 13 55.065 0.000 . 1 . . . . 81 L CA . 17244 1 713 . 1 1 81 81 LEU CB C 13 42.385 0.000 . 1 . . . . 81 L CB . 17244 1 714 . 1 1 81 81 LEU N N 15 121.136 0.172 . 1 . . . . 81 L N . 17244 1 stop_ save_