data_30177 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30177 _Entry.Title ; Solution NMR structure of PHF20 PHD domain in complex with a histone H3K4me2 peptide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-09-12 _Entry.Accession_date 2016-09-12 _Entry.Last_release_date 2016-10-07 _Entry.Original_release_date 2016-10-07 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 G. Cui G. . . . 30177 2 M. Botuyan M. V. . . 30177 3 G. Mer G. . . . 30177 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Methylated lysine' . 30177 'PHD finger' . 30177 'TRANSCRIPTION - STRUCTURAL PROTEIN complex' . 30177 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30177 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 289 30177 '15N chemical shifts' 62 30177 '1H chemical shifts' 454 30177 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 . . 2017-02-21 2016-09-12 update BMRB 'update entry citation' 30177 1 . . 2016-10-07 2016-09-12 original author 'original release' 30177 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5TBN 'BMRB Entry Tracking System' 30177 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30177 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 27760318 _Citation.Full_citation . _Citation.Title ; PHF20 Readers Link Methylation of Histone H3K4 and p53 with H4K16 Acetylation ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Cell Rep' _Citation.Journal_name_full 'Cell reports' _Citation.Journal_volume 17 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2211-1247 _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 1158 _Citation.Page_last 1170 _Citation.Year 2016 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Brianna Klein B. J. . . 30177 1 2 Xiaoyan Wang X. . . . 30177 1 3 Gaofeng Cui G. . . . 30177 1 4 Chao Yuan C. . . . 30177 1 5 'Maria Victoria' Botuyan M. V. . . 30177 1 6 Kevin Lin K. . . . 30177 1 7 Yue Lu Y. . . . 30177 1 8 Xiaolu Wang X. . . . 30177 1 9 Yue Zhao Y. . . . 30177 1 10 Christiane Bruns C. J. . . 30177 1 11 Georges Mer G. . . . 30177 1 12 Xiaobing Shi X. . . . 30177 1 13 Tatiana Kutateladze T. G. . . 30177 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30177 _Assembly.ID 1 _Assembly.Name 'PHD finger protein 20, Histone H3.1' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 30177 1 2 entity_2 2 $entity_2 B C yes . . . . . . 30177 1 3 'ZINC ION, 1' 3 $entity_ZN C A no . . . . . . 30177 1 4 'ZINC ION, 2' 3 $entity_ZN D A no . . . . . . 30177 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30177 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; GHMDRYDFEVVRCICEVQEE NDFMIQCEECQCWQHGVCMG LLEENVPEKYTCYVCQD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 57 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment 'residues 646-699' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6834.700 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Glioma-expressed antigen 2' na 30177 1 'Hepatocellular carcinoma-associated antigen 58' na 30177 1 'Novel zinc finger protein' na 30177 1 'Transcription factor TZP' na 30177 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 -3 GLY . 30177 1 2 -2 HIS . 30177 1 3 -1 MET . 30177 1 4 0 ASP . 30177 1 5 1 ARG . 30177 1 6 2 TYR . 30177 1 7 3 ASP . 30177 1 8 4 PHE . 30177 1 9 5 GLU . 30177 1 10 6 VAL . 30177 1 11 7 VAL . 30177 1 12 8 ARG . 30177 1 13 9 CYS . 30177 1 14 10 ILE . 30177 1 15 11 CYS . 30177 1 16 12 GLU . 30177 1 17 13 VAL . 30177 1 18 14 GLN . 30177 1 19 15 GLU . 30177 1 20 16 GLU . 30177 1 21 17 ASN . 30177 1 22 18 ASP . 30177 1 23 19 PHE . 30177 1 24 20 MET . 30177 1 25 21 ILE . 30177 1 26 22 GLN . 30177 1 27 23 CYS . 30177 1 28 24 GLU . 30177 1 29 25 GLU . 30177 1 30 26 CYS . 30177 1 31 27 GLN . 30177 1 32 28 CYS . 30177 1 33 29 TRP . 30177 1 34 30 GLN . 30177 1 35 31 HIS . 30177 1 36 32 GLY . 30177 1 37 33 VAL . 30177 1 38 34 CYS . 30177 1 39 35 MET . 30177 1 40 36 GLY . 30177 1 41 37 LEU . 30177 1 42 38 LEU . 30177 1 43 39 GLU . 30177 1 44 40 GLU . 30177 1 45 41 ASN . 30177 1 46 42 VAL . 30177 1 47 43 PRO . 30177 1 48 44 GLU . 30177 1 49 45 LYS . 30177 1 50 46 TYR . 30177 1 51 47 THR . 30177 1 52 48 CYS . 30177 1 53 49 TYR . 30177 1 54 50 VAL . 30177 1 55 51 CYS . 30177 1 56 52 GLN . 30177 1 57 53 ASP . 30177 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 30177 1 . HIS 2 2 30177 1 . MET 3 3 30177 1 . ASP 4 4 30177 1 . ARG 5 5 30177 1 . TYR 6 6 30177 1 . ASP 7 7 30177 1 . PHE 8 8 30177 1 . GLU 9 9 30177 1 . VAL 10 10 30177 1 . VAL 11 11 30177 1 . ARG 12 12 30177 1 . CYS 13 13 30177 1 . ILE 14 14 30177 1 . CYS 15 15 30177 1 . GLU 16 16 30177 1 . VAL 17 17 30177 1 . GLN 18 18 30177 1 . GLU 19 19 30177 1 . GLU 20 20 30177 1 . ASN 21 21 30177 1 . ASP 22 22 30177 1 . PHE 23 23 30177 1 . MET 24 24 30177 1 . ILE 25 25 30177 1 . GLN 26 26 30177 1 . CYS 27 27 30177 1 . GLU 28 28 30177 1 . GLU 29 29 30177 1 . CYS 30 30 30177 1 . GLN 31 31 30177 1 . CYS 32 32 30177 1 . TRP 33 33 30177 1 . GLN 34 34 30177 1 . HIS 35 35 30177 1 . GLY 36 36 30177 1 . VAL 37 37 30177 1 . CYS 38 38 30177 1 . MET 39 39 30177 1 . GLY 40 40 30177 1 . LEU 41 41 30177 1 . LEU 42 42 30177 1 . GLU 43 43 30177 1 . GLU 44 44 30177 1 . ASN 45 45 30177 1 . VAL 46 46 30177 1 . PRO 47 47 30177 1 . GLU 48 48 30177 1 . LYS 49 49 30177 1 . TYR 50 50 30177 1 . THR 51 51 30177 1 . CYS 52 52 30177 1 . TYR 53 53 30177 1 . VAL 54 54 30177 1 . CYS 55 55 30177 1 . GLN 56 56 30177 1 . ASP 57 57 30177 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 30177 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID C _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; ARTXQTARKSTX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method syn _Entity.Parent_entity_ID 2 _Entity.Fragment 'residues 2-12' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1276.490 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Histone H3/a' na 30177 2 'Histone H3/b' na 30177 2 'Histone H3/c' na 30177 2 'Histone H3/d' na 30177 2 'Histone H3/f' na 30177 2 'Histone H3/h' na 30177 2 'Histone H3/i' na 30177 2 'Histone H3/j' na 30177 2 'Histone H3/k' na 30177 2 'Histone H3/l' na 30177 2 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 . 30177 2 2 . ARG . 30177 2 3 . THR . 30177 2 4 . MLY . 30177 2 5 . GLN . 30177 2 6 . THR . 30177 2 7 . ALA . 30177 2 8 . ARG . 30177 2 9 . LYS . 30177 2 10 . SER . 30177 2 11 . THR . 30177 2 12 . NH2 . 30177 2 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 30177 2 . ARG 2 2 30177 2 . THR 3 3 30177 2 . MLY 4 4 30177 2 . GLN 5 5 30177 2 . THR 6 6 30177 2 . ALA 7 7 30177 2 . ARG 8 8 30177 2 . LYS 9 9 30177 2 . SER 10 10 30177 2 . THR 11 11 30177 2 . NH2 12 12 30177 2 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 30177 _Entity.ID 3 _Entity.BMRB_code ZN _Entity.Name entity_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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 65.409 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'ZINC ION' BMRB 30177 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 30177 3 ZN 'Three letter code' 30177 3 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 1 ZN $chem_comp_ZN 30177 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 30177 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . 'PHF20, C20orf104, GLEA2, HCA58, NZF, TZP' . 30177 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 30177 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 30177 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 469008 Escherichia coli BL21(DE3) . . . . . . . . . 30177 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30177 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 30177 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _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 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _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 . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Zn/q+2 InChI InChI 1.03 30177 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 30177 ZN [Zn++] SMILES CACTVS 3.341 30177 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 30177 ZN [Zn+2] SMILES ACDLabs 10.04 30177 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 30177 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30177 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 30177 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30177 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 ZN . ZN . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 30177 ZN stop_ save_ save_chem_comp_MLY _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MLY _Chem_comp.Entry_ID 30177 _Chem_comp.ID MLY _Chem_comp.Provenance PDB _Chem_comp.Name N-DIMETHYL-LYSINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code MLY _Chem_comp.PDB_code MLY _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces TRG _Chem_comp.One_letter_code K _Chem_comp.Three_letter_code MLY _Chem_comp.Number_atoms_all 30 _Chem_comp.Number_atoms_nh 12 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C8H18N2O2/c1-10(2)6-4-3-5-7(9)8(11)12/h7H,3-6,9H2,1-2H3,(H,11,12)/t7-/m0/s1 _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 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C8 H18 N2 O2' _Chem_comp.Formula_weight 174.241 _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 2MYS _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _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 CN(C)CCCCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 30177 MLY CN(C)CCCC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30177 MLY CN(C)CCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 30177 MLY CN(C)CCCC[CH](N)C(O)=O SMILES CACTVS 3.341 30177 MLY InChI=1S/C8H18N2O2/c1-10(2)6-4-3-5-7(9)8(11)12/h7H,3-6,9H2,1-2H3,(H,11,12)/t7-/m0/s1 InChI InChI 1.03 30177 MLY O=C(O)C(N)CCCCN(C)C SMILES ACDLabs 10.04 30177 MLY XXEWFEBMSGLYBY-ZETCQYMHSA-N InChIKey InChI 1.03 30177 MLY 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 '(2S)-2-amino-6-dimethylamino-hexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30177 MLY N~6~,N~6~-dimethyl-L-lysine 'SYSTEMATIC NAME' ACDLabs 10.04 30177 MLY 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 . N . . N 0 . . . 1 no no . . . . 30.897 . 32.013 . 86.595 . -1.796 -0.012 -2.201 1 . 30177 MLY CA CA CA CA . C . . S 0 . . . 1 no no . . . . 30.008 . 31.772 . 85.465 . -0.408 0.467 -2.256 2 . 30177 MLY CB CB CB CB . C . . N 0 . . . 1 no no . . . . 28.866 . 32.726 . 85.430 . 0.352 -0.033 -1.026 3 . 30177 MLY CG CG CG CG . C . . N 0 . . . 1 no no . . . . 27.670 . 32.308 . 86.280 . -0.321 0.496 0.240 4 . 30177 MLY CD CD CD CD . C . . N 0 . . . 1 no no . . . . 27.216 . 30.876 . 86.047 . 0.439 -0.003 1.470 5 . 30177 MLY CE CE CE CE . C . . N 0 . . . 1 no no . . . . 25.708 . 30.712 . 86.248 . -0.233 0.526 2.737 6 . 30177 MLY NZ NZ NZ NZ . N . . N 0 . . . 1 no no . . . . 25.277 . 29.321 . 86.461 . 0.496 0.045 3.917 7 . 30177 MLY CH1 CH1 CH1 CH1 . C . . N 0 . . . 1 no no . . . . 23.809 . 29.228 . 86.351 . -0.197 0.587 5.093 8 . 30177 MLY CH2 CH2 CH2 CH2 . C . . N 0 . . . 1 no no . . . . 25.992 . 28.420 . 85.520 . 0.321 -1.412 3.958 9 . 30177 MLY C C C C . C . . N 0 . . . 1 no no . . . . 30.734 . 31.700 . 84.129 . 0.254 -0.054 -3.504 10 . 30177 MLY O O O O . O . . N 0 . . . 1 no no . . . . 31.846 . 32.183 . 83.971 . -0.089 -1.113 -3.973 11 . 30177 MLY OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 30.115 . 31.026 . 83.149 . 1.227 0.656 -4.095 12 . 30177 MLY H H H 1HN . H . . N 0 . . . 1 no no . . . . 31.679 . 31.359 . 86.619 . -2.166 0.271 -1.307 13 . 30177 MLY H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 30.383 . 32.004 . 87.476 . -1.754 -1.020 -2.191 14 . 30177 MLY HA HA HA HA . H . . N 0 . . . 1 no no . . . . 29.580 . 30.756 . 85.633 . -0.401 1.557 -2.269 15 . 30177 MLY HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 29.205 . 33.749 . 85.713 . 1.381 0.322 -1.067 16 . 30177 MLY HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 28.548 . 32.914 . 84.377 . 0.344 -1.123 -1.013 17 . 30177 MLY HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 27.878 . 32.481 . 87.361 . -1.350 0.141 0.281 18 . 30177 MLY HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 26.820 . 33.016 . 86.136 . -0.313 1.586 0.227 19 . 30177 MLY HD2 HD2 HD2 1HD . H . . N 0 . . . 1 no no . . . . 27.532 . 30.509 . 85.042 . 1.469 0.352 1.429 20 . 30177 MLY HD3 HD3 HD3 2HD . H . . N 0 . . . 1 no no . . . . 27.788 . 30.161 . 86.683 . 0.432 -1.093 1.483 21 . 30177 MLY HE2 HE2 HE2 1HE . H . . N 0 . . . 1 no no . . . . 25.351 . 31.363 . 87.080 . -1.263 0.170 2.777 22 . 30177 MLY HE3 HE3 HE3 2HE . H . . N 0 . . . 1 no no . . . . 25.148 . 31.168 . 85.398 . -0.226 1.616 2.724 23 . 30177 MLY HH11 HH11 HH11 1HC1 . H . . N 0 . . . 0 no no . . . . 23.482 . 28.174 . 86.512 . 0.310 0.256 5.999 24 . 30177 MLY HH12 HH12 HH12 2HC1 . H . . N 0 . . . 0 no no . . . . 23.291 . 29.936 . 87.039 . -0.190 1.676 5.050 25 . 30177 MLY HH13 HH13 HH13 3HC1 . H . . N 0 . . . 0 no no . . . . 23.434 . 29.638 . 85.384 . -1.227 0.230 5.103 26 . 30177 MLY HH21 HH21 HH21 1HC2 . H . . N 0 . . . 0 no no . . . . 25.665 . 27.366 . 85.681 . 0.822 -1.862 3.101 27 . 30177 MLY HH22 HH22 HH22 2HC2 . H . . N 0 . . . 0 no no . . . . 25.867 . 28.739 . 84.458 . 0.753 -1.804 4.878 28 . 30177 MLY HH23 HH23 HH23 3HC2 . H . . N 0 . . . 0 no no . . . . 27.099 . 28.531 . 85.593 . -0.741 -1.651 3.925 29 . 30177 MLY HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 30.568 . 30.981 . 82.315 . 1.653 0.321 -4.896 30 . 30177 MLY 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 . 30177 MLY 2 . SING N H no N 2 . 30177 MLY 3 . SING N H2 no N 3 . 30177 MLY 4 . SING CA CB no N 4 . 30177 MLY 5 . SING CA C no N 5 . 30177 MLY 6 . SING CA HA no N 6 . 30177 MLY 7 . SING CB CG no N 7 . 30177 MLY 8 . SING CB HB2 no N 8 . 30177 MLY 9 . SING CB HB3 no N 9 . 30177 MLY 10 . SING CG CD no N 10 . 30177 MLY 11 . SING CG HG2 no N 11 . 30177 MLY 12 . SING CG HG3 no N 12 . 30177 MLY 13 . SING CD CE no N 13 . 30177 MLY 14 . SING CD HD2 no N 14 . 30177 MLY 15 . SING CD HD3 no N 15 . 30177 MLY 16 . SING CE NZ no N 16 . 30177 MLY 17 . SING CE HE2 no N 17 . 30177 MLY 18 . SING CE HE3 no N 18 . 30177 MLY 19 . SING NZ CH1 no N 19 . 30177 MLY 20 . SING NZ CH2 no N 20 . 30177 MLY 21 . SING CH1 HH11 no N 21 . 30177 MLY 22 . SING CH1 HH12 no N 22 . 30177 MLY 23 . SING CH1 HH13 no N 23 . 30177 MLY 24 . SING CH2 HH21 no N 24 . 30177 MLY 25 . SING CH2 HH22 no N 25 . 30177 MLY 26 . SING CH2 HH23 no N 26 . 30177 MLY 27 . DOUB C O no N 27 . 30177 MLY 28 . SING C OXT no N 28 . 30177 MLY 29 . SING OXT HXT no N 29 . 30177 MLY stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 30177 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/H3N/h1H3 InChI InChI 1.02b 30177 NH2 N SMILES ACDLabs 10.04 30177 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 30177 NH2 [NH2] SMILES CACTVS 3.341 30177 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 30177 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 30177 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30177 NH2 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 30177 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30177 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 30177 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 30177 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 30177 NH2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN1 no N 1 . 30177 NH2 2 . SING N HN2 no N 2 . 30177 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30177 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1.5 mM [U-15N] PHF20 PHD domain, 6.0 mM H3K4me2 peptide, 25 mM sodium phosphate, 0.3 mM DSS, 1.5 mM sodium azide, 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 DSS 'natural abundance' . . . . . . 0.3 . . mM . . . . 30177 1 2 'H3K4me2 peptide' 'natural abundance' . . 2 $entity_2 . . 6.0 . . mM . . . . 30177 1 3 'PHF20 PHD domain' [U-15N] . . 1 $entity_1 . . 1.5 . . mM . . . . 30177 1 4 'sodium azide' 'natural abundance' . . . . . . 1.5 . . mM . . . . 30177 1 5 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 30177 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30177 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1.5 mM [U-13C; U-15N] PHF20 PHD domain, 6.0 mM H3K4me2 peptide, 25 mM sodium phosphate, 0.3 mM DSS, 1.5 mM sodium azide, 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 DSS 'natural abundance' . . . . . . 0.3 . . mM . . . . 30177 2 2 'H3K4me2 peptide' 'natural abundance' . . 2 $entity_2 . . 6.0 . . mM . . . . 30177 2 3 'PHF20 PHD domain' '[U-13C; U-15N]' . . 1 $entity_1 . . 1.5 . . mM . . . . 30177 2 4 'sodium azide' 'natural abundance' . . . . . . 1.5 . . mM . . . . 30177 2 5 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 30177 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 30177 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details '2 mM H3K4me2 peptide, 25 mM sodium phosphate, 0.3 mM DSS, 1.5 mM sodium azide, 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 DSS 'natural abundance' . . . . . . 0.3 . . mM . . . . 30177 3 2 'H3K4me2 peptide' 'natural abundance' . . 2 $entity_2 . . 2 . . mM . . . . 30177 3 3 'sodium azide' 'natural abundance' . . . . . . 1.5 . . mM . . . . 30177 3 4 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 30177 3 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 30177 _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 30177 1 pH 7.0 0.2 pH 30177 1 pressure 101325 . Pa 30177 1 temperature 298 . K 30177 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30177 _Software.ID 1 _Software.Name AMBER _Software.Version 14 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, and Kollman' . . 30177 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30177 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30177 _Software.ID 2 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30177 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30177 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30177 _Software.ID 3 _Software.Name NMRDraw _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' . . 30177 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30177 3 processing 30177 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30177 _Software.ID 4 _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' . . 30177 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30177 4 processing 30177 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30177 _Software.ID 5 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 30177 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30177 5 'peak picking' 30177 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 30177 _Software.ID 6 _Software.Name SANE _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Duggan, Legge, Dyson & Wright' . . 30177 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30177 6 stop_ save_ save_software_7 _Software.Sf_category software _Software.Sf_framecode software_7 _Software.Entry_ID 30177 _Software.ID 7 _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' . . 30177 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30177 7 stop_ save_ save_software_8 _Software.Sf_category software _Software.Sf_framecode software_8 _Software.Entry_ID 30177 _Software.ID 8 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30177 8 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30177 8 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30177 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details Cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 30177 _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 NMR_spectrometer_1 Bruker AvanceIII . 700 . . . 30177 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 30177 _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 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30177 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30177 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30177 1 4 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30177 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30177 1 6 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30177 1 7 '3D NH(CA)CO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30177 1 8 '3D HBHA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30177 1 9 '3D CCH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30177 1 10 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30177 1 11 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30177 1 12 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30177 1 13 '3D 13C,15N-filtered, 13C/15N-edited NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30177 1 14 '2D 1H-13C HSQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30177 1 15 '2D 1H-1H NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30177 1 16 '2D 1H-1H COSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30177 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30177 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 30177 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30177 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30177 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30177 _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 $chem_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' . . . 30177 1 2 '3D 1H-15N NOESY' . . . 30177 1 3 '2D 1H-13C HSQC' . . . 30177 1 4 '3D HNCACB' . . . 30177 1 5 '3D CBCA(CO)NH' . . . 30177 1 6 '3D HNCO' . . . 30177 1 7 '3D NH(CA)CO' . . . 30177 1 8 '3D HBHA(CO)NH' . . . 30177 1 9 '3D CCH-TOCSY' . . . 30177 1 10 '3D 1H-15N NOESY' . . . 30177 1 11 '3D 1H-13C NOESY aliphatic' . . . 30177 1 12 '3D 1H-13C NOESY aromatic' . . . 30177 1 13 '3D 13C,15N-filtered, 13C/15N-edited NOESY' . . . 30177 1 14 '2D 1H-13C HSQC' . . . 30177 1 15 '2D 1H-1H NOESY' . . . 30177 1 16 '2D 1H-1H COSY' . . . 30177 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY HA2 H 1 3.8500 0.03 . 2 . . . A -3 GLY HA2 . 30177 1 2 . 1 1 1 1 GLY HA3 H 1 3.8500 0.03 . 2 . . . A -3 GLY HA3 . 30177 1 3 . 1 1 1 1 GLY CA C 13 43.6440 0.30 . 1 . . . A -3 GLY CA . 30177 1 4 . 1 1 2 2 HIS HA H 1 4.6110 0.03 . 1 . . . A -2 HIS HA . 30177 1 5 . 1 1 2 2 HIS HB2 H 1 3.1200 0.03 . 2 . . . A -2 HIS HB2 . 30177 1 6 . 1 1 2 2 HIS HB3 H 1 3.1200 0.03 . 2 . . . A -2 HIS HB3 . 30177 1 7 . 1 1 2 2 HIS HD2 H 1 7.0050 0.03 . 1 . . . A -2 HIS HD2 . 30177 1 8 . 1 1 2 2 HIS HE1 H 1 7.8530 0.03 . 1 . . . A -2 HIS HE1 . 30177 1 9 . 1 1 2 2 HIS CA C 13 57.2660 0.30 . 1 . . . A -2 HIS CA . 30177 1 10 . 1 1 2 2 HIS CB C 13 30.9590 0.30 . 1 . . . A -2 HIS CB . 30177 1 11 . 1 1 2 2 HIS CD2 C 13 119.6720 0.30 . 1 . . . A -2 HIS CD2 . 30177 1 12 . 1 1 2 2 HIS CE1 C 13 138.4340 0.30 . 1 . . . A -2 HIS CE1 . 30177 1 13 . 1 1 3 3 MET HA H 1 4.4480 0.03 . 1 . . . A -1 MET HA . 30177 1 14 . 1 1 3 3 MET HB2 H 1 2.0650 0.03 . 2 . . . A -1 MET HB2 . 30177 1 15 . 1 1 3 3 MET HB3 H 1 1.9140 0.03 . 2 . . . A -1 MET HB3 . 30177 1 16 . 1 1 3 3 MET HG2 H 1 2.4590 0.03 . 2 . . . A -1 MET HG2 . 30177 1 17 . 1 1 3 3 MET HG3 H 1 2.3390 0.03 . 2 . . . A -1 MET HG3 . 30177 1 18 . 1 1 3 3 MET HE1 H 1 2.0650 0.03 . 1 . . . A -1 MET HE1 . 30177 1 19 . 1 1 3 3 MET HE2 H 1 2.0650 0.03 . 1 . . . A -1 MET HE2 . 30177 1 20 . 1 1 3 3 MET HE3 H 1 2.0650 0.03 . 1 . . . A -1 MET HE3 . 30177 1 21 . 1 1 3 3 MET C C 13 175.2540 0.30 . 1 . . . A -1 MET C . 30177 1 22 . 1 1 3 3 MET CA C 13 55.3640 0.30 . 1 . . . A -1 MET CA . 30177 1 23 . 1 1 3 3 MET CB C 13 32.3200 0.30 . 1 . . . A -1 MET CB . 30177 1 24 . 1 1 3 3 MET CG C 13 31.9340 0.30 . 1 . . . A -1 MET CG . 30177 1 25 . 1 1 3 3 MET CE C 13 16.8650 0.30 . 1 . . . A -1 MET CE . 30177 1 26 . 1 1 4 4 ASP H H 1 8.2300 0.03 . 1 . . . A 0 ASP H . 30177 1 27 . 1 1 4 4 ASP HA H 1 4.5790 0.03 . 1 . . . A 0 ASP HA . 30177 1 28 . 1 1 4 4 ASP HB2 H 1 2.9940 0.03 . 2 . . . A 0 ASP HB2 . 30177 1 29 . 1 1 4 4 ASP HB3 H 1 2.8000 0.03 . 2 . . . A 0 ASP HB3 . 30177 1 30 . 1 1 4 4 ASP C C 13 175.2540 0.03 . 1 . . . A 0 ASP C . 30177 1 31 . 1 1 4 4 ASP CA C 13 57.7560 0.03 . 1 . . . A 0 ASP CA . 30177 1 32 . 1 1 4 4 ASP CB C 13 38.8930 0.03 . 1 . . . A 0 ASP CB . 30177 1 33 . 1 1 4 4 ASP N N 15 121.3250 0.30 . 1 . . . A 0 ASP N . 30177 1 34 . 1 1 5 5 ARG H H 1 8.0660 0.03 . 1 . . . A 1 ARG H . 30177 1 35 . 1 1 5 5 ARG HA H 1 4.2690 0.03 . 1 . . . A 1 ARG HA . 30177 1 36 . 1 1 5 5 ARG HB2 H 1 1.7290 0.03 . 2 . . . A 1 ARG HB2 . 30177 1 37 . 1 1 5 5 ARG HB3 H 1 1.6610 0.03 . 2 . . . A 1 ARG HB3 . 30177 1 38 . 1 1 5 5 ARG HG2 H 1 1.4570 0.03 . 2 . . . A 1 ARG HG2 . 30177 1 39 . 1 1 5 5 ARG HG3 H 1 1.4570 0.03 . 2 . . . A 1 ARG HG3 . 30177 1 40 . 1 1 5 5 ARG HD2 H 1 3.2120 0.03 . 2 . . . A 1 ARG HD2 . 30177 1 41 . 1 1 5 5 ARG HD3 H 1 3.1100 0.03 . 2 . . . A 1 ARG HD3 . 30177 1 42 . 1 1 5 5 ARG C C 13 175.2670 0.03 . 1 . . . A 1 ARG C . 30177 1 43 . 1 1 5 5 ARG CA C 13 55.8690 0.03 . 1 . . . A 1 ARG CA . 30177 1 44 . 1 1 5 5 ARG CB C 13 31.0240 0.03 . 1 . . . A 1 ARG CB . 30177 1 45 . 1 1 5 5 ARG CG C 13 26.8020 0.03 . 1 . . . A 1 ARG CG . 30177 1 46 . 1 1 5 5 ARG CD C 13 43.3720 0.03 . 1 . . . A 1 ARG CD . 30177 1 47 . 1 1 5 5 ARG N N 15 120.0860 0.30 . 1 . . . A 1 ARG N . 30177 1 48 . 1 1 6 6 TYR H H 1 8.2830 0.03 . 1 . . . A 2 TYR H . 30177 1 49 . 1 1 6 6 TYR HA H 1 4.5330 0.03 . 1 . . . A 2 TYR HA . 30177 1 50 . 1 1 6 6 TYR HB2 H 1 2.6050 0.03 . 2 . . . A 2 TYR HB2 . 30177 1 51 . 1 1 6 6 TYR HB3 H 1 2.5350 0.03 . 2 . . . A 2 TYR HB3 . 30177 1 52 . 1 1 6 6 TYR HD1 H 1 7.0490 0.03 . 3 . . . A 2 TYR HD1 . 30177 1 53 . 1 1 6 6 TYR HD2 H 1 7.0490 0.03 . 3 . . . A 2 TYR HD2 . 30177 1 54 . 1 1 6 6 TYR HE1 H 1 6.7690 0.03 . 3 . . . A 2 TYR HE1 . 30177 1 55 . 1 1 6 6 TYR HE2 H 1 6.7690 0.03 . 3 . . . A 2 TYR HE2 . 30177 1 56 . 1 1 6 6 TYR C C 13 174.9450 0.03 . 1 . . . A 2 TYR C . 30177 1 57 . 1 1 6 6 TYR CA C 13 54.6710 0.03 . 1 . . . A 2 TYR CA . 30177 1 58 . 1 1 6 6 TYR CB C 13 41.2000 0.03 . 1 . . . A 2 TYR CB . 30177 1 59 . 1 1 6 6 TYR CD1 C 13 133.3080 0.03 . 3 . . . A 2 TYR CD1 . 30177 1 60 . 1 1 6 6 TYR CD2 C 13 133.3080 0.03 . 3 . . . A 2 TYR CD2 . 30177 1 61 . 1 1 6 6 TYR CE1 C 13 118.1410 0.03 . 3 . . . A 2 TYR CE1 . 30177 1 62 . 1 1 6 6 TYR CE2 C 13 118.1410 0.03 . 3 . . . A 2 TYR CE2 . 30177 1 63 . 1 1 6 6 TYR N N 15 121.1450 0.30 . 1 . . . A 2 TYR N . 30177 1 64 . 1 1 7 7 ASP H H 1 8.2810 0.03 . 1 . . . A 3 ASP H . 30177 1 65 . 1 1 7 7 ASP HA H 1 4.5740 0.03 . 1 . . . A 3 ASP HA . 30177 1 66 . 1 1 7 7 ASP HB2 H 1 2.6110 0.03 . 2 . . . A 3 ASP HB2 . 30177 1 67 . 1 1 7 7 ASP HB3 H 1 2.6110 0.03 . 2 . . . A 3 ASP HB3 . 30177 1 68 . 1 1 7 7 ASP C C 13 175.2540 0.03 . 1 . . . A 3 ASP C . 30177 1 69 . 1 1 7 7 ASP CA C 13 54.4000 0.03 . 1 . . . A 3 ASP CA . 30177 1 70 . 1 1 7 7 ASP CB C 13 41.2440 0.03 . 1 . . . A 3 ASP CB . 30177 1 71 . 1 1 7 7 ASP N N 15 121.1350 0.30 . 1 . . . A 3 ASP N . 30177 1 72 . 1 1 8 8 PHE H H 1 7.9130 0.03 . 1 . . . A 4 PHE H . 30177 1 73 . 1 1 8 8 PHE HA H 1 4.6860 0.03 . 1 . . . A 4 PHE HA . 30177 1 74 . 1 1 8 8 PHE HB2 H 1 3.2030 0.03 . 2 . . . A 4 PHE HB2 . 30177 1 75 . 1 1 8 8 PHE HB3 H 1 3.0230 0.03 . 2 . . . A 4 PHE HB3 . 30177 1 76 . 1 1 8 8 PHE HD1 H 1 7.3780 0.03 . 3 . . . A 4 PHE HD1 . 30177 1 77 . 1 1 8 8 PHE HD2 H 1 7.3780 0.03 . 3 . . . A 4 PHE HD2 . 30177 1 78 . 1 1 8 8 PHE HE1 H 1 7.2020 0.03 . 3 . . . A 4 PHE HE1 . 30177 1 79 . 1 1 8 8 PHE HE2 H 1 7.2020 0.03 . 3 . . . A 4 PHE HE2 . 30177 1 80 . 1 1 8 8 PHE HZ H 1 7.2350 0.03 . 1 . . . A 4 PHE HZ . 30177 1 81 . 1 1 8 8 PHE C C 13 174.9140 0.03 . 1 . . . A 4 PHE C . 30177 1 82 . 1 1 8 8 PHE CA C 13 57.4890 0.03 . 1 . . . A 4 PHE CA . 30177 1 83 . 1 1 8 8 PHE CB C 13 39.7900 0.03 . 1 . . . A 4 PHE CB . 30177 1 84 . 1 1 8 8 PHE CD1 C 13 131.7630 0.03 . 3 . . . A 4 PHE CD1 . 30177 1 85 . 1 1 8 8 PHE CD2 C 13 131.7630 0.03 . 3 . . . A 4 PHE CD2 . 30177 1 86 . 1 1 8 8 PHE CE1 C 13 131.6760 0.03 . 3 . . . A 4 PHE CE1 . 30177 1 87 . 1 1 8 8 PHE CE2 C 13 131.6760 0.03 . 3 . . . A 4 PHE CE2 . 30177 1 88 . 1 1 8 8 PHE CZ C 13 129.8050 0.03 . 1 . . . A 4 PHE CZ . 30177 1 89 . 1 1 8 8 PHE N N 15 119.3620 0.30 . 1 . . . A 4 PHE N . 30177 1 90 . 1 1 9 9 GLU H H 1 8.3830 0.03 . 1 . . . A 5 GLU H . 30177 1 91 . 1 1 9 9 GLU HA H 1 4.5110 0.03 . 1 . . . A 5 GLU HA . 30177 1 92 . 1 1 9 9 GLU HB2 H 1 1.9790 0.03 . 2 . . . A 5 GLU HB2 . 30177 1 93 . 1 1 9 9 GLU HB3 H 1 1.8450 0.03 . 2 . . . A 5 GLU HB3 . 30177 1 94 . 1 1 9 9 GLU HG2 H 1 2.6630 0.03 . 2 . . . A 5 GLU HG2 . 30177 1 95 . 1 1 9 9 GLU HG3 H 1 2.4830 0.03 . 2 . . . A 5 GLU HG3 . 30177 1 96 . 1 1 9 9 GLU C C 13 175.0850 0.03 . 1 . . . A 5 GLU C . 30177 1 97 . 1 1 9 9 GLU CA C 13 55.8910 0.03 . 1 . . . A 5 GLU CA . 30177 1 98 . 1 1 9 9 GLU CB C 13 30.1760 0.03 . 1 . . . A 5 GLU CB . 30177 1 99 . 1 1 9 9 GLU CG C 13 37.8210 0.03 . 1 . . . A 5 GLU CG . 30177 1 100 . 1 1 9 9 GLU N N 15 121.6750 0.30 . 1 . . . A 5 GLU N . 30177 1 101 . 1 1 10 10 VAL H H 1 8.6670 0.03 . 1 . . . A 6 VAL H . 30177 1 102 . 1 1 10 10 VAL HA H 1 4.1410 0.03 . 1 . . . A 6 VAL HA . 30177 1 103 . 1 1 10 10 VAL HB H 1 2.2090 0.03 . 1 . . . A 6 VAL HB . 30177 1 104 . 1 1 10 10 VAL HG11 H 1 0.9550 0.03 . 2 . . . A 6 VAL HG11 . 30177 1 105 . 1 1 10 10 VAL HG12 H 1 0.9550 0.03 . 2 . . . A 6 VAL HG12 . 30177 1 106 . 1 1 10 10 VAL HG13 H 1 0.9550 0.03 . 2 . . . A 6 VAL HG13 . 30177 1 107 . 1 1 10 10 VAL HG21 H 1 0.9260 0.03 . 2 . . . A 6 VAL HG21 . 30177 1 108 . 1 1 10 10 VAL HG22 H 1 0.9260 0.03 . 2 . . . A 6 VAL HG22 . 30177 1 109 . 1 1 10 10 VAL HG23 H 1 0.9260 0.03 . 2 . . . A 6 VAL HG23 . 30177 1 110 . 1 1 10 10 VAL C C 13 175.1310 0.03 . 1 . . . A 6 VAL C . 30177 1 111 . 1 1 10 10 VAL CA C 13 62.5950 0.03 . 1 . . . A 6 VAL CA . 30177 1 112 . 1 1 10 10 VAL CB C 13 34.1010 0.03 . 1 . . . A 6 VAL CB . 30177 1 113 . 1 1 10 10 VAL CG1 C 13 21.3280 0.03 . 2 . . . A 6 VAL CG1 . 30177 1 114 . 1 1 10 10 VAL CG2 C 13 21.8320 0.03 . 2 . . . A 6 VAL CG2 . 30177 1 115 . 1 1 10 10 VAL N N 15 122.0580 0.30 . 1 . . . A 6 VAL N . 30177 1 116 . 1 1 11 11 VAL H H 1 8.8050 0.03 . 1 . . . A 7 VAL H . 30177 1 117 . 1 1 11 11 VAL HA H 1 4.3310 0.03 . 1 . . . A 7 VAL HA . 30177 1 118 . 1 1 11 11 VAL HB H 1 2.0160 0.03 . 1 . . . A 7 VAL HB . 30177 1 119 . 1 1 11 11 VAL HG11 H 1 0.9300 0.03 . 2 . . . A 7 VAL HG11 . 30177 1 120 . 1 1 11 11 VAL HG12 H 1 0.9300 0.03 . 2 . . . A 7 VAL HG12 . 30177 1 121 . 1 1 11 11 VAL HG13 H 1 0.9300 0.03 . 2 . . . A 7 VAL HG13 . 30177 1 122 . 1 1 11 11 VAL HG21 H 1 0.7260 0.03 . 2 . . . A 7 VAL HG21 . 30177 1 123 . 1 1 11 11 VAL HG22 H 1 0.7260 0.03 . 2 . . . A 7 VAL HG22 . 30177 1 124 . 1 1 11 11 VAL HG23 H 1 0.7260 0.03 . 2 . . . A 7 VAL HG23 . 30177 1 125 . 1 1 11 11 VAL C C 13 174.8210 0.03 . 1 . . . A 7 VAL C . 30177 1 126 . 1 1 11 11 VAL CA C 13 62.0640 0.03 . 1 . . . A 7 VAL CA . 30177 1 127 . 1 1 11 11 VAL CB C 13 32.0580 0.03 . 1 . . . A 7 VAL CB . 30177 1 128 . 1 1 11 11 VAL CG1 C 13 21.7380 0.03 . 2 . . . A 7 VAL CG1 . 30177 1 129 . 1 1 11 11 VAL CG2 C 13 20.5100 0.03 . 2 . . . A 7 VAL CG2 . 30177 1 130 . 1 1 11 11 VAL N N 15 128.3100 0.30 . 1 . . . A 7 VAL N . 30177 1 131 . 1 1 12 12 ARG H H 1 9.0220 0.03 . 1 . . . A 8 ARG H . 30177 1 132 . 1 1 12 12 ARG HA H 1 4.4910 0.03 . 1 . . . A 8 ARG HA . 30177 1 133 . 1 1 12 12 ARG HB2 H 1 1.8710 0.03 . 2 . . . A 8 ARG HB2 . 30177 1 134 . 1 1 12 12 ARG HB3 H 1 1.5350 0.03 . 2 . . . A 8 ARG HB3 . 30177 1 135 . 1 1 12 12 ARG HG2 H 1 1.7740 0.03 . 2 . . . A 8 ARG HG2 . 30177 1 136 . 1 1 12 12 ARG HG3 H 1 1.6110 0.03 . 2 . . . A 8 ARG HG3 . 30177 1 137 . 1 1 12 12 ARG HD2 H 1 3.1110 0.03 . 2 . . . A 8 ARG HD2 . 30177 1 138 . 1 1 12 12 ARG HD3 H 1 3.2480 0.03 . 2 . . . A 8 ARG HD3 . 30177 1 139 . 1 1 12 12 ARG HE H 1 7.6880 0.03 . 1 . . . A 8 ARG HE . 30177 1 140 . 1 1 12 12 ARG C C 13 172.2090 0.03 . 1 . . . A 8 ARG C . 30177 1 141 . 1 1 12 12 ARG CA C 13 57.6990 0.03 . 1 . . . A 8 ARG CA . 30177 1 142 . 1 1 12 12 ARG CB C 13 31.0150 0.03 . 1 . . . A 8 ARG CB . 30177 1 143 . 1 1 12 12 ARG CG C 13 26.8600 0.03 . 1 . . . A 8 ARG CG . 30177 1 144 . 1 1 12 12 ARG CD C 13 43.9190 0.03 . 1 . . . A 8 ARG CD . 30177 1 145 . 1 1 12 12 ARG N N 15 130.2640 0.30 . 1 . . . A 8 ARG N . 30177 1 146 . 1 1 12 12 ARG NE N 15 87.3790 0.30 . 1 . . . A 8 ARG NE . 30177 1 147 . 1 1 13 13 CYS H H 1 9.9370 0.03 . 1 . . . A 9 CYS H . 30177 1 148 . 1 1 13 13 CYS HA H 1 4.9920 0.03 . 1 . . . A 9 CYS HA . 30177 1 149 . 1 1 13 13 CYS HB2 H 1 3.3600 0.03 . 2 . . . A 9 CYS HB2 . 30177 1 150 . 1 1 13 13 CYS HB3 H 1 2.6730 0.03 . 2 . . . A 9 CYS HB3 . 30177 1 151 . 1 1 13 13 CYS C C 13 175.1310 0.03 . 1 . . . A 9 CYS C . 30177 1 152 . 1 1 13 13 CYS CA C 13 59.2660 0.03 . 1 . . . A 9 CYS CA . 30177 1 153 . 1 1 13 13 CYS CB C 13 31.8480 0.03 . 1 . . . A 9 CYS CB . 30177 1 154 . 1 1 13 13 CYS N N 15 133.1050 0.30 . 1 . . . A 9 CYS N . 30177 1 155 . 1 1 14 14 ILE HA H 1 3.8970 0.03 . 1 . . . A 10 ILE HA . 30177 1 156 . 1 1 14 14 ILE HB H 1 0.9200 0.03 . 1 . . . A 10 ILE HB . 30177 1 157 . 1 1 14 14 ILE HG12 H 1 1.3250 0.03 . 2 . . . A 10 ILE HG12 . 30177 1 158 . 1 1 14 14 ILE HG13 H 1 1.1320 0.03 . 2 . . . A 10 ILE HG13 . 30177 1 159 . 1 1 14 14 ILE HG21 H 1 0.8010 0.03 . 1 . . . A 10 ILE HG21 . 30177 1 160 . 1 1 14 14 ILE HG22 H 1 0.8010 0.03 . 1 . . . A 10 ILE HG22 . 30177 1 161 . 1 1 14 14 ILE HG23 H 1 0.8010 0.03 . 1 . . . A 10 ILE HG23 . 30177 1 162 . 1 1 14 14 ILE HD11 H 1 0.7550 0.03 . 1 . . . A 10 ILE HD11 . 30177 1 163 . 1 1 14 14 ILE HD12 H 1 0.7550 0.03 . 1 . . . A 10 ILE HD12 . 30177 1 164 . 1 1 14 14 ILE HD13 H 1 0.7550 0.03 . 1 . . . A 10 ILE HD13 . 30177 1 165 . 1 1 14 14 ILE C C 13 174.9450 0.03 . 1 . . . A 10 ILE C . 30177 1 166 . 1 1 14 14 ILE CA C 13 63.6740 0.03 . 1 . . . A 10 ILE CA . 30177 1 167 . 1 1 14 14 ILE CB C 13 39.1000 0.03 . 1 . . . A 10 ILE CB . 30177 1 168 . 1 1 14 14 ILE CG1 C 13 28.3600 0.03 . 1 . . . A 10 ILE CG1 . 30177 1 169 . 1 1 14 14 ILE CG2 C 13 17.2460 0.03 . 1 . . . A 10 ILE CG2 . 30177 1 170 . 1 1 14 14 ILE CD1 C 13 14.2330 0.03 . 1 . . . A 10 ILE CD1 . 30177 1 171 . 1 1 15 15 CYS H H 1 7.3870 0.03 . 1 . . . A 11 CYS H . 30177 1 172 . 1 1 15 15 CYS HA H 1 4.5130 0.03 . 1 . . . A 11 CYS HA . 30177 1 173 . 1 1 15 15 CYS HB2 H 1 3.2890 0.03 . 2 . . . A 11 CYS HB2 . 30177 1 174 . 1 1 15 15 CYS HB3 H 1 3.1990 0.03 . 2 . . . A 11 CYS HB3 . 30177 1 175 . 1 1 15 15 CYS C C 13 174.9450 0.03 . 1 . . . A 11 CYS C . 30177 1 176 . 1 1 15 15 CYS CA C 13 58.1630 0.03 . 1 . . . A 11 CYS CA . 30177 1 177 . 1 1 15 15 CYS CB C 13 31.2000 0.03 . 1 . . . A 11 CYS CB . 30177 1 178 . 1 1 15 15 CYS N N 15 120.1330 0.30 . 1 . . . A 11 CYS N . 30177 1 179 . 1 1 16 16 GLU H H 1 7.9430 0.03 . 1 . . . A 12 GLU H . 30177 1 180 . 1 1 16 16 GLU HA H 1 4.0340 0.03 . 1 . . . A 12 GLU HA . 30177 1 181 . 1 1 16 16 GLU HB2 H 1 2.3590 0.03 . 2 . . . A 12 GLU HB2 . 30177 1 182 . 1 1 16 16 GLU HB3 H 1 2.3590 0.03 . 2 . . . A 12 GLU HB3 . 30177 1 183 . 1 1 16 16 GLU HG2 H 1 2.2840 0.03 . 2 . . . A 12 GLU HG2 . 30177 1 184 . 1 1 16 16 GLU HG3 H 1 2.2840 0.03 . 2 . . . A 12 GLU HG3 . 30177 1 185 . 1 1 16 16 GLU C C 13 174.4630 0.03 . 1 . . . A 12 GLU C . 30177 1 186 . 1 1 16 16 GLU CA C 13 58.4670 0.03 . 1 . . . A 12 GLU CA . 30177 1 187 . 1 1 16 16 GLU CB C 13 27.2150 0.03 . 1 . . . A 12 GLU CB . 30177 1 188 . 1 1 16 16 GLU CG C 13 36.7020 0.03 . 1 . . . A 12 GLU CG . 30177 1 189 . 1 1 16 16 GLU N N 15 114.7760 0.30 . 1 . . . A 12 GLU N . 30177 1 190 . 1 1 17 17 VAL H H 1 8.6080 0.03 . 1 . . . A 13 VAL H . 30177 1 191 . 1 1 17 17 VAL HA H 1 4.2790 0.03 . 1 . . . A 13 VAL HA . 30177 1 192 . 1 1 17 17 VAL HB H 1 2.6540 0.03 . 1 . . . A 13 VAL HB . 30177 1 193 . 1 1 17 17 VAL HG11 H 1 0.9300 0.03 . 2 . . . A 13 VAL HG11 . 30177 1 194 . 1 1 17 17 VAL HG12 H 1 0.9300 0.03 . 2 . . . A 13 VAL HG12 . 30177 1 195 . 1 1 17 17 VAL HG13 H 1 0.9300 0.03 . 2 . . . A 13 VAL HG13 . 30177 1 196 . 1 1 17 17 VAL HG21 H 1 1.0510 0.03 . 2 . . . A 13 VAL HG21 . 30177 1 197 . 1 1 17 17 VAL HG22 H 1 1.0510 0.03 . 2 . . . A 13 VAL HG22 . 30177 1 198 . 1 1 17 17 VAL HG23 H 1 1.0510 0.03 . 2 . . . A 13 VAL HG23 . 30177 1 199 . 1 1 17 17 VAL C C 13 176.8880 0.03 . 1 . . . A 13 VAL C . 30177 1 200 . 1 1 17 17 VAL CA C 13 62.8880 0.03 . 1 . . . A 13 VAL CA . 30177 1 201 . 1 1 17 17 VAL CB C 13 32.8450 0.03 . 1 . . . A 13 VAL CB . 30177 1 202 . 1 1 17 17 VAL CG1 C 13 21.6830 0.03 . 2 . . . A 13 VAL CG1 . 30177 1 203 . 1 1 17 17 VAL CG2 C 13 21.6080 0.03 . 2 . . . A 13 VAL CG2 . 30177 1 204 . 1 1 17 17 VAL N N 15 123.7460 0.30 . 1 . . . A 13 VAL N . 30177 1 205 . 1 1 18 18 GLN H H 1 8.9960 0.03 . 1 . . . A 14 GLN H . 30177 1 206 . 1 1 18 18 GLN HA H 1 4.3830 0.03 . 1 . . . A 14 GLN HA . 30177 1 207 . 1 1 18 18 GLN HB2 H 1 1.9890 0.03 . 2 . . . A 14 GLN HB2 . 30177 1 208 . 1 1 18 18 GLN HB3 H 1 2.2860 0.03 . 2 . . . A 14 GLN HB3 . 30177 1 209 . 1 1 18 18 GLN HG2 H 1 2.4370 0.03 . 2 . . . A 14 GLN HG2 . 30177 1 210 . 1 1 18 18 GLN HG3 H 1 2.4370 0.03 . 2 . . . A 14 GLN HG3 . 30177 1 211 . 1 1 18 18 GLN HE21 H 1 7.6740 0.03 . 2 . . . A 14 GLN HE21 . 30177 1 212 . 1 1 18 18 GLN HE22 H 1 6.9600 0.03 . 2 . . . A 14 GLN HE22 . 30177 1 213 . 1 1 18 18 GLN C C 13 174.7430 0.03 . 1 . . . A 14 GLN C . 30177 1 214 . 1 1 18 18 GLN CA C 13 55.5400 0.03 . 1 . . . A 14 GLN CA . 30177 1 215 . 1 1 18 18 GLN CB C 13 28.9720 0.03 . 1 . . . A 14 GLN CB . 30177 1 216 . 1 1 18 18 GLN CG C 13 34.5950 0.03 . 1 . . . A 14 GLN CG . 30177 1 217 . 1 1 18 18 GLN N N 15 126.3930 0.30 . 1 . . . A 14 GLN N . 30177 1 218 . 1 1 18 18 GLN NE2 N 15 111.8730 0.30 . 1 . . . A 14 GLN NE2 . 30177 1 219 . 1 1 19 19 GLU H H 1 7.1800 0.03 . 1 . . . A 15 GLU H . 30177 1 220 . 1 1 19 19 GLU HA H 1 4.3750 0.03 . 1 . . . A 15 GLU HA . 30177 1 221 . 1 1 19 19 GLU HB2 H 1 2.0070 0.03 . 2 . . . A 15 GLU HB2 . 30177 1 222 . 1 1 19 19 GLU HB3 H 1 1.8530 0.03 . 2 . . . A 15 GLU HB3 . 30177 1 223 . 1 1 19 19 GLU HG2 H 1 2.3680 0.03 . 2 . . . A 15 GLU HG2 . 30177 1 224 . 1 1 19 19 GLU HG3 H 1 2.2670 0.03 . 2 . . . A 15 GLU HG3 . 30177 1 225 . 1 1 19 19 GLU C C 13 176.0020 0.03 . 1 . . . A 15 GLU C . 30177 1 226 . 1 1 19 19 GLU CA C 13 56.1220 0.03 . 1 . . . A 15 GLU CA . 30177 1 227 . 1 1 19 19 GLU CB C 13 31.4460 0.03 . 1 . . . A 15 GLU CB . 30177 1 228 . 1 1 19 19 GLU CG C 13 36.4010 0.03 . 1 . . . A 15 GLU CG . 30177 1 229 . 1 1 19 19 GLU N N 15 118.2950 0.30 . 1 . . . A 15 GLU N . 30177 1 230 . 1 1 20 20 GLU H H 1 9.0840 0.03 . 1 . . . A 16 GLU H . 30177 1 231 . 1 1 20 20 GLU HA H 1 4.2610 0.03 . 1 . . . A 16 GLU HA . 30177 1 232 . 1 1 20 20 GLU HB2 H 1 1.9050 0.03 . 2 . . . A 16 GLU HB2 . 30177 1 233 . 1 1 20 20 GLU HB3 H 1 2.0710 0.03 . 2 . . . A 16 GLU HB3 . 30177 1 234 . 1 1 20 20 GLU HG2 H 1 1.8910 0.03 . 2 . . . A 16 GLU HG2 . 30177 1 235 . 1 1 20 20 GLU HG3 H 1 2.2810 0.03 . 2 . . . A 16 GLU HG3 . 30177 1 236 . 1 1 20 20 GLU C C 13 175.2870 0.03 . 1 . . . A 16 GLU C . 30177 1 237 . 1 1 20 20 GLU CA C 13 56.9820 0.03 . 1 . . . A 16 GLU CA . 30177 1 238 . 1 1 20 20 GLU CB C 13 30.5520 0.03 . 1 . . . A 16 GLU CB . 30177 1 239 . 1 1 20 20 GLU CG C 13 37.0600 0.03 . 1 . . . A 16 GLU CG . 30177 1 240 . 1 1 20 20 GLU N N 15 123.9870 0.30 . 1 . . . A 16 GLU N . 30177 1 241 . 1 1 21 21 ASN H H 1 7.7690 0.03 . 1 . . . A 17 ASN H . 30177 1 242 . 1 1 21 21 ASN HA H 1 4.7950 0.03 . 1 . . . A 17 ASN HA . 30177 1 243 . 1 1 21 21 ASN HB2 H 1 2.7550 0.03 . 2 . . . A 17 ASN HB2 . 30177 1 244 . 1 1 21 21 ASN HB3 H 1 3.2000 0.03 . 2 . . . A 17 ASN HB3 . 30177 1 245 . 1 1 21 21 ASN HD21 H 1 7.4160 0.03 . 2 . . . A 17 ASN HD21 . 30177 1 246 . 1 1 21 21 ASN HD22 H 1 7.0410 0.03 . 2 . . . A 17 ASN HD22 . 30177 1 247 . 1 1 21 21 ASN C C 13 174.2300 0.03 . 1 . . . A 17 ASN C . 30177 1 248 . 1 1 21 21 ASN CA C 13 52.2480 0.03 . 1 . . . A 17 ASN CA . 30177 1 249 . 1 1 21 21 ASN CB C 13 39.7550 0.03 . 1 . . . A 17 ASN CB . 30177 1 250 . 1 1 21 21 ASN N N 15 121.8160 0.30 . 1 . . . A 17 ASN N . 30177 1 251 . 1 1 21 21 ASN ND2 N 15 109.4210 0.30 . 1 . . . A 17 ASN ND2 . 30177 1 252 . 1 1 22 22 ASP H H 1 8.1540 0.03 . 1 . . . A 18 ASP H . 30177 1 253 . 1 1 22 22 ASP HA H 1 4.4880 0.03 . 1 . . . A 18 ASP HA . 30177 1 254 . 1 1 22 22 ASP HB2 H 1 2.9070 0.03 . 2 . . . A 18 ASP HB2 . 30177 1 255 . 1 1 22 22 ASP HB3 H 1 2.7870 0.03 . 2 . . . A 18 ASP HB3 . 30177 1 256 . 1 1 22 22 ASP C C 13 175.3650 0.03 . 1 . . . A 18 ASP C . 30177 1 257 . 1 1 22 22 ASP CA C 13 55.6940 0.03 . 1 . . . A 18 ASP CA . 30177 1 258 . 1 1 22 22 ASP CB C 13 41.3800 0.03 . 1 . . . A 18 ASP CB . 30177 1 259 . 1 1 22 22 ASP N N 15 115.9320 0.30 . 1 . . . A 18 ASP N . 30177 1 260 . 1 1 23 23 PHE H H 1 8.0800 0.03 . 1 . . . A 19 PHE H . 30177 1 261 . 1 1 23 23 PHE HA H 1 5.6720 0.03 . 1 . . . A 19 PHE HA . 30177 1 262 . 1 1 23 23 PHE HB2 H 1 2.9960 0.03 . 2 . . . A 19 PHE HB2 . 30177 1 263 . 1 1 23 23 PHE HB3 H 1 3.4190 0.03 . 2 . . . A 19 PHE HB3 . 30177 1 264 . 1 1 23 23 PHE HD1 H 1 7.3080 0.03 . 3 . . . A 19 PHE HD1 . 30177 1 265 . 1 1 23 23 PHE HD2 H 1 7.3080 0.03 . 3 . . . A 19 PHE HD2 . 30177 1 266 . 1 1 23 23 PHE HE1 H 1 6.9940 0.03 . 3 . . . A 19 PHE HE1 . 30177 1 267 . 1 1 23 23 PHE HE2 H 1 6.9940 0.03 . 3 . . . A 19 PHE HE2 . 30177 1 268 . 1 1 23 23 PHE HZ H 1 6.7660 0.03 . 1 . . . A 19 PHE HZ . 30177 1 269 . 1 1 23 23 PHE C C 13 173.4530 0.03 . 1 . . . A 19 PHE C . 30177 1 270 . 1 1 23 23 PHE CA C 13 56.1850 0.03 . 1 . . . A 19 PHE CA . 30177 1 271 . 1 1 23 23 PHE CB C 13 39.1010 0.03 . 1 . . . A 19 PHE CB . 30177 1 272 . 1 1 23 23 PHE CD1 C 13 130.8270 0.03 . 3 . . . A 19 PHE CD1 . 30177 1 273 . 1 1 23 23 PHE CD2 C 13 130.8270 0.03 . 3 . . . A 19 PHE CD2 . 30177 1 274 . 1 1 23 23 PHE CE1 C 13 130.7190 0.03 . 3 . . . A 19 PHE CE1 . 30177 1 275 . 1 1 23 23 PHE CE2 C 13 130.7190 0.03 . 3 . . . A 19 PHE CE2 . 30177 1 276 . 1 1 23 23 PHE CZ C 13 128.3470 0.03 . 1 . . . A 19 PHE CZ . 30177 1 277 . 1 1 23 23 PHE N N 15 120.6520 0.30 . 1 . . . A 19 PHE N . 30177 1 278 . 1 1 24 24 MET H H 1 9.1720 0.03 . 1 . . . A 20 MET H . 30177 1 279 . 1 1 24 24 MET HA H 1 5.3970 0.03 . 1 . . . A 20 MET HA . 30177 1 280 . 1 1 24 24 MET HB2 H 1 1.8000 0.03 . 2 . . . A 20 MET HB2 . 30177 1 281 . 1 1 24 24 MET HB3 H 1 2.2600 0.03 . 2 . . . A 20 MET HB3 . 30177 1 282 . 1 1 24 24 MET HG2 H 1 2.7600 0.03 . 2 . . . A 20 MET HG2 . 30177 1 283 . 1 1 24 24 MET HG3 H 1 2.6240 0.03 . 2 . . . A 20 MET HG3 . 30177 1 284 . 1 1 24 24 MET HE1 H 1 1.5550 0.03 . 1 . . . A 20 MET HE1 . 30177 1 285 . 1 1 24 24 MET HE2 H 1 1.5550 0.03 . 1 . . . A 20 MET HE2 . 30177 1 286 . 1 1 24 24 MET HE3 H 1 1.5550 0.03 . 1 . . . A 20 MET HE3 . 30177 1 287 . 1 1 24 24 MET C C 13 172.9390 0.03 . 1 . . . A 20 MET C . 30177 1 288 . 1 1 24 24 MET CA C 13 53.2400 0.03 . 1 . . . A 20 MET CA . 30177 1 289 . 1 1 24 24 MET CB C 13 36.2310 0.03 . 1 . . . A 20 MET CB . 30177 1 290 . 1 1 24 24 MET CG C 13 32.1600 0.03 . 1 . . . A 20 MET CG . 30177 1 291 . 1 1 24 24 MET CE C 13 16.5890 0.03 . 1 . . . A 20 MET CE . 30177 1 292 . 1 1 24 24 MET N N 15 126.9320 0.30 . 1 . . . A 20 MET N . 30177 1 293 . 1 1 25 25 ILE H H 1 9.0750 0.03 . 1 . . . A 21 ILE H . 30177 1 294 . 1 1 25 25 ILE HA H 1 4.9460 0.03 . 1 . . . A 21 ILE HA . 30177 1 295 . 1 1 25 25 ILE HB H 1 0.9700 0.03 . 1 . . . A 21 ILE HB . 30177 1 296 . 1 1 25 25 ILE HG12 H 1 1.1350 0.03 . 2 . . . A 21 ILE HG12 . 30177 1 297 . 1 1 25 25 ILE HG13 H 1 0.4320 0.03 . 2 . . . A 21 ILE HG13 . 30177 1 298 . 1 1 25 25 ILE HG21 H 1 0.0950 0.03 . 1 . . . A 21 ILE HG21 . 30177 1 299 . 1 1 25 25 ILE HG22 H 1 0.0950 0.03 . 1 . . . A 21 ILE HG22 . 30177 1 300 . 1 1 25 25 ILE HG23 H 1 0.0950 0.03 . 1 . . . A 21 ILE HG23 . 30177 1 301 . 1 1 25 25 ILE HD11 H 1 0.2300 0.03 . 1 . . . A 21 ILE HD11 . 30177 1 302 . 1 1 25 25 ILE HD12 H 1 0.2300 0.03 . 1 . . . A 21 ILE HD12 . 30177 1 303 . 1 1 25 25 ILE HD13 H 1 0.2300 0.03 . 1 . . . A 21 ILE HD13 . 30177 1 304 . 1 1 25 25 ILE C C 13 170.5000 0.03 . 1 . . . A 21 ILE C . 30177 1 305 . 1 1 25 25 ILE CA C 13 59.0440 0.03 . 1 . . . A 21 ILE CA . 30177 1 306 . 1 1 25 25 ILE CB C 13 42.8770 0.03 . 1 . . . A 21 ILE CB . 30177 1 307 . 1 1 25 25 ILE CG1 C 13 27.6690 0.03 . 1 . . . A 21 ILE CG1 . 30177 1 308 . 1 1 25 25 ILE CG2 C 13 15.3820 0.03 . 1 . . . A 21 ILE CG2 . 30177 1 309 . 1 1 25 25 ILE CD1 C 13 14.6120 0.03 . 1 . . . A 21 ILE CD1 . 30177 1 310 . 1 1 25 25 ILE N N 15 119.9190 0.30 . 1 . . . A 21 ILE N . 30177 1 311 . 1 1 26 26 GLN H H 1 7.7570 0.03 . 1 . . . A 22 GLN H . 30177 1 312 . 1 1 26 26 GLN HA H 1 3.7640 0.03 . 1 . . . A 22 GLN HA . 30177 1 313 . 1 1 26 26 GLN HB2 H 1 1.2160 0.03 . 2 . . . A 22 GLN HB2 . 30177 1 314 . 1 1 26 26 GLN HB3 H 1 -1.4980 0.03 . 2 . . . A 22 GLN HB3 . 30177 1 315 . 1 1 26 26 GLN HG2 H 1 1.4600 0.03 . 2 . . . A 22 GLN HG2 . 30177 1 316 . 1 1 26 26 GLN HG3 H 1 0.3690 0.03 . 2 . . . A 22 GLN HG3 . 30177 1 317 . 1 1 26 26 GLN HE21 H 1 7.2510 0.03 . 2 . . . A 22 GLN HE21 . 30177 1 318 . 1 1 26 26 GLN HE22 H 1 7.0030 0.03 . 2 . . . A 22 GLN HE22 . 30177 1 319 . 1 1 26 26 GLN C C 13 174.2610 0.03 . 1 . . . A 22 GLN C . 30177 1 320 . 1 1 26 26 GLN CA C 13 53.7830 0.03 . 1 . . . A 22 GLN CA . 30177 1 321 . 1 1 26 26 GLN CB C 13 28.6770 0.03 . 1 . . . A 22 GLN CB . 30177 1 322 . 1 1 26 26 GLN CG C 13 32.8570 0.03 . 1 . . . A 22 GLN CG . 30177 1 323 . 1 1 26 26 GLN N N 15 127.3180 0.30 . 1 . . . A 22 GLN N . 30177 1 324 . 1 1 26 26 GLN NE2 N 15 112.6710 0.30 . 1 . . . A 22 GLN NE2 . 30177 1 325 . 1 1 27 27 CYS H H 1 8.4120 0.03 . 1 . . . A 23 CYS H . 30177 1 326 . 1 1 27 27 CYS HA H 1 4.2770 0.03 . 1 . . . A 23 CYS HA . 30177 1 327 . 1 1 27 27 CYS HB2 H 1 3.4560 0.03 . 2 . . . A 23 CYS HB2 . 30177 1 328 . 1 1 27 27 CYS HB3 H 1 2.9220 0.03 . 2 . . . A 23 CYS HB3 . 30177 1 329 . 1 1 27 27 CYS C C 13 176.9190 0.03 . 1 . . . A 23 CYS C . 30177 1 330 . 1 1 27 27 CYS CA C 13 60.7050 0.03 . 1 . . . A 23 CYS CA . 30177 1 331 . 1 1 27 27 CYS CB C 13 31.5530 0.03 . 1 . . . A 23 CYS CB . 30177 1 332 . 1 1 27 27 CYS N N 15 130.1000 0.30 . 1 . . . A 23 CYS N . 30177 1 333 . 1 1 28 28 GLU H H 1 8.3420 0.03 . 1 . . . A 24 GLU H . 30177 1 334 . 1 1 28 28 GLU HA H 1 4.1190 0.03 . 1 . . . A 24 GLU HA . 30177 1 335 . 1 1 28 28 GLU HB2 H 1 2.2070 0.03 . 2 . . . A 24 GLU HB2 . 30177 1 336 . 1 1 28 28 GLU HB3 H 1 2.2070 0.03 . 2 . . . A 24 GLU HB3 . 30177 1 337 . 1 1 28 28 GLU HG2 H 1 2.6610 0.03 . 2 . . . A 24 GLU HG2 . 30177 1 338 . 1 1 28 28 GLU HG3 H 1 2.4830 0.03 . 2 . . . A 24 GLU HG3 . 30177 1 339 . 1 1 28 28 GLU C C 13 175.8310 0.03 . 1 . . . A 24 GLU C . 30177 1 340 . 1 1 28 28 GLU CA C 13 58.9370 0.03 . 1 . . . A 24 GLU CA . 30177 1 341 . 1 1 28 28 GLU CB C 13 30.3380 0.03 . 1 . . . A 24 GLU CB . 30177 1 342 . 1 1 28 28 GLU CG C 13 37.7900 0.03 . 1 . . . A 24 GLU CG . 30177 1 343 . 1 1 28 28 GLU N N 15 128.3790 0.30 . 1 . . . A 24 GLU N . 30177 1 344 . 1 1 29 29 GLU H H 1 9.2030 0.03 . 1 . . . A 25 GLU H . 30177 1 345 . 1 1 29 29 GLU HA H 1 4.5070 0.03 . 1 . . . A 25 GLU HA . 30177 1 346 . 1 1 29 29 GLU HB2 H 1 2.3480 0.03 . 2 . . . A 25 GLU HB2 . 30177 1 347 . 1 1 29 29 GLU HB3 H 1 2.1260 0.03 . 2 . . . A 25 GLU HB3 . 30177 1 348 . 1 1 29 29 GLU HG2 H 1 2.2460 0.03 . 2 . . . A 25 GLU HG2 . 30177 1 349 . 1 1 29 29 GLU HG3 H 1 2.2200 0.03 . 2 . . . A 25 GLU HG3 . 30177 1 350 . 1 1 29 29 GLU C C 13 176.4210 0.03 . 1 . . . A 25 GLU C . 30177 1 351 . 1 1 29 29 GLU CA C 13 58.1110 0.03 . 1 . . . A 25 GLU CA . 30177 1 352 . 1 1 29 29 GLU CB C 13 30.5690 0.03 . 1 . . . A 25 GLU CB . 30177 1 353 . 1 1 29 29 GLU CG C 13 36.0350 0.03 . 1 . . . A 25 GLU CG . 30177 1 354 . 1 1 29 29 GLU N N 15 122.0860 0.30 . 1 . . . A 25 GLU N . 30177 1 355 . 1 1 30 30 CYS H H 1 8.3680 0.03 . 1 . . . A 26 CYS H . 30177 1 356 . 1 1 30 30 CYS HA H 1 4.6860 0.03 . 1 . . . A 26 CYS HA . 30177 1 357 . 1 1 30 30 CYS HB2 H 1 3.1380 0.03 . 2 . . . A 26 CYS HB2 . 30177 1 358 . 1 1 30 30 CYS HB3 H 1 2.6750 0.03 . 2 . . . A 26 CYS HB3 . 30177 1 359 . 1 1 30 30 CYS C C 13 175.7690 0.03 . 1 . . . A 26 CYS C . 30177 1 360 . 1 1 30 30 CYS CA C 13 59.6750 0.03 . 1 . . . A 26 CYS CA . 30177 1 361 . 1 1 30 30 CYS CB C 13 31.8670 0.03 . 1 . . . A 26 CYS CB . 30177 1 362 . 1 1 30 30 CYS N N 15 118.8790 0.30 . 1 . . . A 26 CYS N . 30177 1 363 . 1 1 31 31 GLN H H 1 7.1960 0.03 . 1 . . . A 27 GLN H . 30177 1 364 . 1 1 31 31 GLN HA H 1 3.9910 0.03 . 1 . . . A 27 GLN HA . 30177 1 365 . 1 1 31 31 GLN HB2 H 1 2.4700 0.03 . 2 . . . A 27 GLN HB2 . 30177 1 366 . 1 1 31 31 GLN HB3 H 1 2.2660 0.03 . 2 . . . A 27 GLN HB3 . 30177 1 367 . 1 1 31 31 GLN HG2 H 1 2.1310 0.03 . 2 . . . A 27 GLN HG2 . 30177 1 368 . 1 1 31 31 GLN HG3 H 1 2.0210 0.03 . 2 . . . A 27 GLN HG3 . 30177 1 369 . 1 1 31 31 GLN HE21 H 1 7.0420 0.03 . 2 . . . A 27 GLN HE21 . 30177 1 370 . 1 1 31 31 GLN HE22 H 1 6.4760 0.03 . 2 . . . A 27 GLN HE22 . 30177 1 371 . 1 1 31 31 GLN C C 13 175.1160 0.03 . 1 . . . A 27 GLN C . 30177 1 372 . 1 1 31 31 GLN CA C 13 58.2380 0.03 . 1 . . . A 27 GLN CA . 30177 1 373 . 1 1 31 31 GLN CB C 13 26.5180 0.03 . 1 . . . A 27 GLN CB . 30177 1 374 . 1 1 31 31 GLN CG C 13 34.6150 0.03 . 1 . . . A 27 GLN CG . 30177 1 375 . 1 1 31 31 GLN N N 15 112.2940 0.30 . 1 . . . A 27 GLN N . 30177 1 376 . 1 1 31 31 GLN NE2 N 15 112.2260 0.30 . 1 . . . A 27 GLN NE2 . 30177 1 377 . 1 1 32 32 CYS H H 1 8.6760 0.03 . 1 . . . A 28 CYS H . 30177 1 378 . 1 1 32 32 CYS HA H 1 4.9950 0.03 . 1 . . . A 28 CYS HA . 30177 1 379 . 1 1 32 32 CYS HB2 H 1 3.2670 0.03 . 2 . . . A 28 CYS HB2 . 30177 1 380 . 1 1 32 32 CYS HB3 H 1 2.7110 0.03 . 2 . . . A 28 CYS HB3 . 30177 1 381 . 1 1 32 32 CYS C C 13 174.5100 0.03 . 1 . . . A 28 CYS C . 30177 1 382 . 1 1 32 32 CYS CA C 13 60.1640 0.03 . 1 . . . A 28 CYS CA . 30177 1 383 . 1 1 32 32 CYS CB C 13 29.7140 0.03 . 1 . . . A 28 CYS CB . 30177 1 384 . 1 1 32 32 CYS N N 15 120.7920 0.30 . 1 . . . A 28 CYS N . 30177 1 385 . 1 1 33 33 TRP H H 1 9.5120 0.03 . 1 . . . A 29 TRP H . 30177 1 386 . 1 1 33 33 TRP HA H 1 5.1620 0.03 . 1 . . . A 29 TRP HA . 30177 1 387 . 1 1 33 33 TRP HB2 H 1 2.8570 0.03 . 2 . . . A 29 TRP HB2 . 30177 1 388 . 1 1 33 33 TRP HB3 H 1 2.8570 0.03 . 2 . . . A 29 TRP HB3 . 30177 1 389 . 1 1 33 33 TRP HD1 H 1 7.3870 0.03 . 1 . . . A 29 TRP HD1 . 30177 1 390 . 1 1 33 33 TRP HE1 H 1 11.0070 0.03 . 1 . . . A 29 TRP HE1 . 30177 1 391 . 1 1 33 33 TRP HE3 H 1 7.0670 0.03 . 1 . . . A 29 TRP HE3 . 30177 1 392 . 1 1 33 33 TRP HZ2 H 1 7.2940 0.03 . 1 . . . A 29 TRP HZ2 . 30177 1 393 . 1 1 33 33 TRP HZ3 H 1 6.6020 0.03 . 1 . . . A 29 TRP HZ3 . 30177 1 394 . 1 1 33 33 TRP HH2 H 1 6.7210 0.03 . 1 . . . A 29 TRP HH2 . 30177 1 395 . 1 1 33 33 TRP C C 13 175.7060 0.03 . 1 . . . A 29 TRP C . 30177 1 396 . 1 1 33 33 TRP CA C 13 56.9250 0.03 . 1 . . . A 29 TRP CA . 30177 1 397 . 1 1 33 33 TRP CB C 13 31.2440 0.03 . 1 . . . A 29 TRP CB . 30177 1 398 . 1 1 33 33 TRP CD1 C 13 128.0860 0.03 . 1 . . . A 29 TRP CD1 . 30177 1 399 . 1 1 33 33 TRP CE3 C 13 119.5940 0.03 . 1 . . . A 29 TRP CE3 . 30177 1 400 . 1 1 33 33 TRP CZ2 C 13 115.4500 0.03 . 1 . . . A 29 TRP CZ2 . 30177 1 401 . 1 1 33 33 TRP CZ3 C 13 122.4250 0.03 . 1 . . . A 29 TRP CZ3 . 30177 1 402 . 1 1 33 33 TRP CH2 C 13 123.9260 0.03 . 1 . . . A 29 TRP CH2 . 30177 1 403 . 1 1 33 33 TRP N N 15 122.2660 0.30 . 1 . . . A 29 TRP N . 30177 1 404 . 1 1 33 33 TRP NE1 N 15 133.3990 0.30 . 1 . . . A 29 TRP NE1 . 30177 1 405 . 1 1 34 34 GLN H H 1 9.3700 0.03 . 1 . . . A 30 GLN H . 30177 1 406 . 1 1 34 34 GLN HA H 1 4.5790 0.03 . 1 . . . A 30 GLN HA . 30177 1 407 . 1 1 34 34 GLN HB2 H 1 2.6720 0.03 . 2 . . . A 30 GLN HB2 . 30177 1 408 . 1 1 34 34 GLN HB3 H 1 2.0460 0.03 . 2 . . . A 30 GLN HB3 . 30177 1 409 . 1 1 34 34 GLN HG2 H 1 2.9910 0.03 . 2 . . . A 30 GLN HG2 . 30177 1 410 . 1 1 34 34 GLN HG3 H 1 2.9910 0.03 . 2 . . . A 30 GLN HG3 . 30177 1 411 . 1 1 34 34 GLN HE21 H 1 7.3160 0.03 . 2 . . . A 30 GLN HE21 . 30177 1 412 . 1 1 34 34 GLN HE22 H 1 5.3520 0.03 . 2 . . . A 30 GLN HE22 . 30177 1 413 . 1 1 34 34 GLN C C 13 175.4580 0.03 . 1 . . . A 30 GLN C . 30177 1 414 . 1 1 34 34 GLN CA C 13 55.6020 0.03 . 1 . . . A 30 GLN CA . 30177 1 415 . 1 1 34 34 GLN CB C 13 33.5960 0.03 . 1 . . . A 30 GLN CB . 30177 1 416 . 1 1 34 34 GLN CG C 13 36.2710 0.03 . 1 . . . A 30 GLN CG . 30177 1 417 . 1 1 34 34 GLN N N 15 117.9520 0.30 . 1 . . . A 30 GLN N . 30177 1 418 . 1 1 34 34 GLN NE2 N 15 110.4560 0.30 . 1 . . . A 30 GLN NE2 . 30177 1 419 . 1 1 35 35 HIS H H 1 9.0260 0.03 . 1 . . . A 31 HIS H . 30177 1 420 . 1 1 35 35 HIS HA H 1 4.9810 0.03 . 1 . . . A 31 HIS HA . 30177 1 421 . 1 1 35 35 HIS HB2 H 1 4.4040 0.03 . 2 . . . A 31 HIS HB2 . 30177 1 422 . 1 1 35 35 HIS HB3 H 1 3.5890 0.03 . 2 . . . A 31 HIS HB3 . 30177 1 423 . 1 1 35 35 HIS HD2 H 1 7.1420 0.03 . 1 . . . A 31 HIS HD2 . 30177 1 424 . 1 1 35 35 HIS HE1 H 1 8.0420 0.03 . 1 . . . A 31 HIS HE1 . 30177 1 425 . 1 1 35 35 HIS HE2 H 1 12.2310 0.03 . 1 . . . A 31 HIS HE2 . 30177 1 426 . 1 1 35 35 HIS C C 13 176.7940 0.03 . 1 . . . A 31 HIS C . 30177 1 427 . 1 1 35 35 HIS CA C 13 57.3350 0.03 . 1 . . . A 31 HIS CA . 30177 1 428 . 1 1 35 35 HIS CB C 13 30.3030 0.03 . 1 . . . A 31 HIS CB . 30177 1 429 . 1 1 35 35 HIS CD2 C 13 117.5010 0.03 . 1 . . . A 31 HIS CD2 . 30177 1 430 . 1 1 35 35 HIS CE1 C 13 139.3820 0.03 . 1 . . . A 31 HIS CE1 . 30177 1 431 . 1 1 35 35 HIS N N 15 122.3960 0.30 . 1 . . . A 31 HIS N . 30177 1 432 . 1 1 35 35 HIS NE2 N 15 166.6920 0.30 . 1 . . . A 31 HIS NE2 . 30177 1 433 . 1 1 36 36 GLY H H 1 9.0640 0.03 . 1 . . . A 32 GLY H . 30177 1 434 . 1 1 36 36 GLY HA2 H 1 3.1530 0.03 . 2 . . . A 32 GLY HA2 . 30177 1 435 . 1 1 36 36 GLY HA3 H 1 2.9320 0.03 . 2 . . . A 32 GLY HA3 . 30177 1 436 . 1 1 36 36 GLY C C 13 175.9550 0.03 . 1 . . . A 32 GLY C . 30177 1 437 . 1 1 36 36 GLY CA C 13 47.9530 0.03 . 1 . . . A 32 GLY CA . 30177 1 438 . 1 1 36 36 GLY N N 15 114.0630 0.30 . 1 . . . A 32 GLY N . 30177 1 439 . 1 1 37 37 VAL H H 1 9.4090 0.03 . 1 . . . A 33 VAL H . 30177 1 440 . 1 1 37 37 VAL HA H 1 4.2310 0.03 . 1 . . . A 33 VAL HA . 30177 1 441 . 1 1 37 37 VAL HB H 1 2.2730 0.03 . 1 . . . A 33 VAL HB . 30177 1 442 . 1 1 37 37 VAL HG11 H 1 1.1350 0.03 . 2 . . . A 33 VAL HG11 . 30177 1 443 . 1 1 37 37 VAL HG12 H 1 1.1350 0.03 . 2 . . . A 33 VAL HG12 . 30177 1 444 . 1 1 37 37 VAL HG13 H 1 1.1350 0.03 . 2 . . . A 33 VAL HG13 . 30177 1 445 . 1 1 37 37 VAL HG21 H 1 1.1830 0.03 . 2 . . . A 33 VAL HG21 . 30177 1 446 . 1 1 37 37 VAL HG22 H 1 1.1830 0.03 . 2 . . . A 33 VAL HG22 . 30177 1 447 . 1 1 37 37 VAL HG23 H 1 1.1830 0.03 . 2 . . . A 33 VAL HG23 . 30177 1 448 . 1 1 37 37 VAL C C 13 179.1880 0.03 . 1 . . . A 33 VAL C . 30177 1 449 . 1 1 37 37 VAL CA C 13 65.3970 0.03 . 1 . . . A 33 VAL CA . 30177 1 450 . 1 1 37 37 VAL CB C 13 31.4980 0.03 . 1 . . . A 33 VAL CB . 30177 1 451 . 1 1 37 37 VAL CG1 C 13 20.9540 0.03 . 2 . . . A 33 VAL CG1 . 30177 1 452 . 1 1 37 37 VAL CG2 C 13 21.9030 0.03 . 2 . . . A 33 VAL CG2 . 30177 1 453 . 1 1 37 37 VAL N N 15 119.6980 0.30 . 1 . . . A 33 VAL N . 30177 1 454 . 1 1 38 38 CYS H H 1 6.8910 0.03 . 1 . . . A 34 CYS H . 30177 1 455 . 1 1 38 38 CYS HA H 1 4.0440 0.03 . 1 . . . A 34 CYS HA . 30177 1 456 . 1 1 38 38 CYS HB2 H 1 3.1260 0.03 . 2 . . . A 34 CYS HB2 . 30177 1 457 . 1 1 38 38 CYS HB3 H 1 3.0050 0.03 . 2 . . . A 34 CYS HB3 . 30177 1 458 . 1 1 38 38 CYS C C 13 176.3590 0.03 . 1 . . . A 34 CYS C . 30177 1 459 . 1 1 38 38 CYS CA C 13 62.7820 0.03 . 1 . . . A 34 CYS CA . 30177 1 460 . 1 1 38 38 CYS CB C 13 29.7120 0.03 . 1 . . . A 34 CYS CB . 30177 1 461 . 1 1 38 38 CYS N N 15 122.9960 0.30 . 1 . . . A 34 CYS N . 30177 1 462 . 1 1 39 39 MET H H 1 7.2330 0.03 . 1 . . . A 35 MET H . 30177 1 463 . 1 1 39 39 MET HA H 1 4.8070 0.03 . 1 . . . A 35 MET HA . 30177 1 464 . 1 1 39 39 MET HB2 H 1 2.4560 0.03 . 2 . . . A 35 MET HB2 . 30177 1 465 . 1 1 39 39 MET HB3 H 1 2.0480 0.03 . 2 . . . A 35 MET HB3 . 30177 1 466 . 1 1 39 39 MET HG2 H 1 2.5470 0.03 . 2 . . . A 35 MET HG2 . 30177 1 467 . 1 1 39 39 MET HG3 H 1 3.3590 0.03 . 2 . . . A 35 MET HG3 . 30177 1 468 . 1 1 39 39 MET HE1 H 1 2.0880 0.03 . 1 . . . A 35 MET HE1 . 30177 1 469 . 1 1 39 39 MET HE2 H 1 2.0880 0.03 . 1 . . . A 35 MET HE2 . 30177 1 470 . 1 1 39 39 MET HE3 H 1 2.0880 0.03 . 1 . . . A 35 MET HE3 . 30177 1 471 . 1 1 39 39 MET C C 13 175.7060 0.03 . 1 . . . A 35 MET C . 30177 1 472 . 1 1 39 39 MET CA C 13 53.0500 0.03 . 1 . . . A 35 MET CA . 30177 1 473 . 1 1 39 39 MET CB C 13 33.2180 0.03 . 1 . . . A 35 MET CB . 30177 1 474 . 1 1 39 39 MET CG C 13 31.9450 0.03 . 1 . . . A 35 MET CG . 30177 1 475 . 1 1 39 39 MET CE C 13 18.1810 0.03 . 1 . . . A 35 MET CE . 30177 1 476 . 1 1 39 39 MET N N 15 113.1440 0.30 . 1 . . . A 35 MET N . 30177 1 477 . 1 1 40 40 GLY H H 1 7.9210 0.03 . 1 . . . A 36 GLY H . 30177 1 478 . 1 1 40 40 GLY HA2 H 1 4.1020 0.03 . 2 . . . A 36 GLY HA2 . 30177 1 479 . 1 1 40 40 GLY HA3 H 1 3.9510 0.03 . 2 . . . A 36 GLY HA3 . 30177 1 480 . 1 1 40 40 GLY C C 13 173.9810 0.03 . 1 . . . A 36 GLY C . 30177 1 481 . 1 1 40 40 GLY CA C 13 46.2290 0.03 . 1 . . . A 36 GLY CA . 30177 1 482 . 1 1 40 40 GLY N N 15 108.3370 0.30 . 1 . . . A 36 GLY N . 30177 1 483 . 1 1 41 41 LEU H H 1 7.8270 0.03 . 1 . . . A 37 LEU H . 30177 1 484 . 1 1 41 41 LEU HA H 1 4.7370 0.03 . 1 . . . A 37 LEU HA . 30177 1 485 . 1 1 41 41 LEU HB2 H 1 1.5410 0.03 . 2 . . . A 37 LEU HB2 . 30177 1 486 . 1 1 41 41 LEU HB3 H 1 1.3920 0.03 . 2 . . . A 37 LEU HB3 . 30177 1 487 . 1 1 41 41 LEU HG H 1 1.5500 0.03 . 1 . . . A 37 LEU HG . 30177 1 488 . 1 1 41 41 LEU HD11 H 1 0.9350 0.03 . 2 . . . A 37 LEU HD11 . 30177 1 489 . 1 1 41 41 LEU HD12 H 1 0.9350 0.03 . 2 . . . A 37 LEU HD12 . 30177 1 490 . 1 1 41 41 LEU HD13 H 1 0.9350 0.03 . 2 . . . A 37 LEU HD13 . 30177 1 491 . 1 1 41 41 LEU HD21 H 1 0.7350 0.03 . 2 . . . A 37 LEU HD21 . 30177 1 492 . 1 1 41 41 LEU HD22 H 1 0.7350 0.03 . 2 . . . A 37 LEU HD22 . 30177 1 493 . 1 1 41 41 LEU HD23 H 1 0.7350 0.03 . 2 . . . A 37 LEU HD23 . 30177 1 494 . 1 1 41 41 LEU C C 13 175.2090 0.03 . 1 . . . A 37 LEU C . 30177 1 495 . 1 1 41 41 LEU CA C 13 53.6440 0.03 . 1 . . . A 37 LEU CA . 30177 1 496 . 1 1 41 41 LEU CB C 13 44.5910 0.03 . 1 . . . A 37 LEU CB . 30177 1 497 . 1 1 41 41 LEU CG C 13 26.6330 0.03 . 1 . . . A 37 LEU CG . 30177 1 498 . 1 1 41 41 LEU CD1 C 13 23.2650 0.03 . 2 . . . A 37 LEU CD1 . 30177 1 499 . 1 1 41 41 LEU CD2 C 13 27.0490 0.03 . 2 . . . A 37 LEU CD2 . 30177 1 500 . 1 1 41 41 LEU N N 15 119.1100 0.30 . 1 . . . A 37 LEU N . 30177 1 501 . 1 1 42 42 LEU H H 1 8.5670 0.03 . 1 . . . A 38 LEU H . 30177 1 502 . 1 1 42 42 LEU HA H 1 4.5780 0.03 . 1 . . . A 38 LEU HA . 30177 1 503 . 1 1 42 42 LEU HB2 H 1 1.6530 0.03 . 2 . . . A 38 LEU HB2 . 30177 1 504 . 1 1 42 42 LEU HB3 H 1 1.5340 0.03 . 2 . . . A 38 LEU HB3 . 30177 1 505 . 1 1 42 42 LEU HG H 1 1.6680 0.03 . 1 . . . A 38 LEU HG . 30177 1 506 . 1 1 42 42 LEU HD11 H 1 0.9210 0.03 . 2 . . . A 38 LEU HD11 . 30177 1 507 . 1 1 42 42 LEU HD12 H 1 0.9210 0.03 . 2 . . . A 38 LEU HD12 . 30177 1 508 . 1 1 42 42 LEU HD13 H 1 0.9210 0.03 . 2 . . . A 38 LEU HD13 . 30177 1 509 . 1 1 42 42 LEU HD21 H 1 0.9330 0.03 . 2 . . . A 38 LEU HD21 . 30177 1 510 . 1 1 42 42 LEU HD22 H 1 0.9330 0.03 . 2 . . . A 38 LEU HD22 . 30177 1 511 . 1 1 42 42 LEU HD23 H 1 0.9330 0.03 . 2 . . . A 38 LEU HD23 . 30177 1 512 . 1 1 42 42 LEU C C 13 177.0740 0.03 . 1 . . . A 38 LEU C . 30177 1 513 . 1 1 42 42 LEU CA C 13 53.4250 0.03 . 1 . . . A 38 LEU CA . 30177 1 514 . 1 1 42 42 LEU CB C 13 44.1590 0.03 . 1 . . . A 38 LEU CB . 30177 1 515 . 1 1 42 42 LEU CG C 13 27.0880 0.03 . 1 . . . A 38 LEU CG . 30177 1 516 . 1 1 42 42 LEU CD1 C 13 25.3340 0.03 . 2 . . . A 38 LEU CD1 . 30177 1 517 . 1 1 42 42 LEU CD2 C 13 23.0840 0.03 . 2 . . . A 38 LEU CD2 . 30177 1 518 . 1 1 42 42 LEU N N 15 121.3550 0.30 . 1 . . . A 38 LEU N . 30177 1 519 . 1 1 43 43 GLU H H 1 8.6180 0.03 . 1 . . . A 39 GLU H . 30177 1 520 . 1 1 43 43 GLU HA H 1 3.1590 0.03 . 1 . . . A 39 GLU HA . 30177 1 521 . 1 1 43 43 GLU HB2 H 1 1.4670 0.03 . 2 . . . A 39 GLU HB2 . 30177 1 522 . 1 1 43 43 GLU HB3 H 1 1.4140 0.03 . 2 . . . A 39 GLU HB3 . 30177 1 523 . 1 1 43 43 GLU HG2 H 1 1.6380 0.03 . 2 . . . A 39 GLU HG2 . 30177 1 524 . 1 1 43 43 GLU HG3 H 1 1.5310 0.03 . 2 . . . A 39 GLU HG3 . 30177 1 525 . 1 1 43 43 GLU C C 13 177.1210 0.03 . 1 . . . A 39 GLU C . 30177 1 526 . 1 1 43 43 GLU CA C 13 59.6710 0.03 . 1 . . . A 39 GLU CA . 30177 1 527 . 1 1 43 43 GLU CB C 13 29.0330 0.03 . 1 . . . A 39 GLU CB . 30177 1 528 . 1 1 43 43 GLU CG C 13 36.2200 0.03 . 1 . . . A 39 GLU CG . 30177 1 529 . 1 1 43 43 GLU N N 15 121.7150 0.30 . 1 . . . A 39 GLU N . 30177 1 530 . 1 1 44 44 GLU H H 1 8.4610 0.03 . 1 . . . A 40 GLU H . 30177 1 531 . 1 1 44 44 GLU HA H 1 4.1890 0.03 . 1 . . . A 40 GLU HA . 30177 1 532 . 1 1 44 44 GLU HB2 H 1 2.0140 0.03 . 2 . . . A 40 GLU HB2 . 30177 1 533 . 1 1 44 44 GLU HB3 H 1 2.0140 0.03 . 2 . . . A 40 GLU HB3 . 30177 1 534 . 1 1 44 44 GLU HG2 H 1 2.1730 0.03 . 2 . . . A 40 GLU HG2 . 30177 1 535 . 1 1 44 44 GLU HG3 H 1 2.1730 0.03 . 2 . . . A 40 GLU HG3 . 30177 1 536 . 1 1 44 44 GLU C C 13 175.6440 0.03 . 1 . . . A 40 GLU C . 30177 1 537 . 1 1 44 44 GLU CA C 13 57.2520 0.03 . 1 . . . A 40 GLU CA . 30177 1 538 . 1 1 44 44 GLU CB C 13 29.1630 0.03 . 1 . . . A 40 GLU CB . 30177 1 539 . 1 1 44 44 GLU CG C 13 36.1010 0.03 . 1 . . . A 40 GLU CG . 30177 1 540 . 1 1 44 44 GLU N N 15 113.8720 0.30 . 1 . . . A 40 GLU N . 30177 1 541 . 1 1 45 45 ASN H H 1 7.9400 0.03 . 1 . . . A 41 ASN H . 30177 1 542 . 1 1 45 45 ASN HA H 1 5.0090 0.03 . 1 . . . A 41 ASN HA . 30177 1 543 . 1 1 45 45 ASN HB2 H 1 2.8090 0.03 . 2 . . . A 41 ASN HB2 . 30177 1 544 . 1 1 45 45 ASN HB3 H 1 2.6880 0.03 . 2 . . . A 41 ASN HB3 . 30177 1 545 . 1 1 45 45 ASN HD21 H 1 7.4900 0.03 . 2 . . . A 41 ASN HD21 . 30177 1 546 . 1 1 45 45 ASN HD22 H 1 6.8690 0.03 . 2 . . . A 41 ASN HD22 . 30177 1 547 . 1 1 45 45 ASN C C 13 173.8260 0.03 . 1 . . . A 41 ASN C . 30177 1 548 . 1 1 45 45 ASN CA C 13 52.0780 0.03 . 1 . . . A 41 ASN CA . 30177 1 549 . 1 1 45 45 ASN CB C 13 39.3460 0.03 . 1 . . . A 41 ASN CB . 30177 1 550 . 1 1 45 45 ASN N N 15 118.8680 0.30 . 1 . . . A 41 ASN N . 30177 1 551 . 1 1 45 45 ASN ND2 N 15 110.6900 0.30 . 1 . . . A 41 ASN ND2 . 30177 1 552 . 1 1 46 46 VAL H H 1 7.9680 0.03 . 1 . . . A 42 VAL H . 30177 1 553 . 1 1 46 46 VAL HA H 1 4.1210 0.03 . 1 . . . A 42 VAL HA . 30177 1 554 . 1 1 46 46 VAL HB H 1 2.0600 0.03 . 1 . . . A 42 VAL HB . 30177 1 555 . 1 1 46 46 VAL HG11 H 1 1.0420 0.03 . 2 . . . A 42 VAL HG11 . 30177 1 556 . 1 1 46 46 VAL HG12 H 1 1.0420 0.03 . 2 . . . A 42 VAL HG12 . 30177 1 557 . 1 1 46 46 VAL HG13 H 1 1.0420 0.03 . 2 . . . A 42 VAL HG13 . 30177 1 558 . 1 1 46 46 VAL HG21 H 1 1.1550 0.03 . 2 . . . A 42 VAL HG21 . 30177 1 559 . 1 1 46 46 VAL HG22 H 1 1.1550 0.03 . 2 . . . A 42 VAL HG22 . 30177 1 560 . 1 1 46 46 VAL HG23 H 1 1.1550 0.03 . 2 . . . A 42 VAL HG23 . 30177 1 561 . 1 1 46 46 VAL C C 13 174.1990 0.03 . 1 . . . A 42 VAL C . 30177 1 562 . 1 1 46 46 VAL CA C 13 61.2970 0.03 . 1 . . . A 42 VAL CA . 30177 1 563 . 1 1 46 46 VAL CB C 13 32.6790 0.03 . 1 . . . A 42 VAL CB . 30177 1 564 . 1 1 46 46 VAL CG1 C 13 21.7960 0.03 . 2 . . . A 42 VAL CG1 . 30177 1 565 . 1 1 46 46 VAL CG2 C 13 22.5880 0.03 . 2 . . . A 42 VAL CG2 . 30177 1 566 . 1 1 46 46 VAL N N 15 123.5430 0.30 . 1 . . . A 42 VAL N . 30177 1 567 . 1 1 47 47 PRO HA H 1 4.5830 0.03 . 1 . . . A 43 PRO HA . 30177 1 568 . 1 1 47 47 PRO HB2 H 1 2.4050 0.03 . 2 . . . A 43 PRO HB2 . 30177 1 569 . 1 1 47 47 PRO HB3 H 1 2.1710 0.03 . 2 . . . A 43 PRO HB3 . 30177 1 570 . 1 1 47 47 PRO HG2 H 1 2.2750 0.03 . 2 . . . A 43 PRO HG2 . 30177 1 571 . 1 1 47 47 PRO HG3 H 1 2.0810 0.03 . 2 . . . A 43 PRO HG3 . 30177 1 572 . 1 1 47 47 PRO HD2 H 1 3.9800 0.03 . 2 . . . A 43 PRO HD2 . 30177 1 573 . 1 1 47 47 PRO HD3 H 1 3.5240 0.03 . 2 . . . A 43 PRO HD3 . 30177 1 574 . 1 1 47 47 PRO C C 13 175.5510 0.03 . 1 . . . A 43 PRO C . 30177 1 575 . 1 1 47 47 PRO CA C 13 62.5740 0.03 . 1 . . . A 43 PRO CA . 30177 1 576 . 1 1 47 47 PRO CB C 13 32.5030 0.03 . 1 . . . A 43 PRO CB . 30177 1 577 . 1 1 47 47 PRO CG C 13 27.4070 0.03 . 1 . . . A 43 PRO CG . 30177 1 578 . 1 1 47 47 PRO CD C 13 51.2420 0.03 . 1 . . . A 43 PRO CD . 30177 1 579 . 1 1 48 48 GLU H H 1 8.5340 0.03 . 1 . . . A 44 GLU H . 30177 1 580 . 1 1 48 48 GLU HA H 1 3.9990 0.03 . 1 . . . A 44 GLU HA . 30177 1 581 . 1 1 48 48 GLU HB2 H 1 2.0650 0.03 . 2 . . . A 44 GLU HB2 . 30177 1 582 . 1 1 48 48 GLU HB3 H 1 2.0650 0.03 . 2 . . . A 44 GLU HB3 . 30177 1 583 . 1 1 48 48 GLU HG2 H 1 2.3770 0.03 . 2 . . . A 44 GLU HG2 . 30177 1 584 . 1 1 48 48 GLU HG3 H 1 2.3770 0.03 . 2 . . . A 44 GLU HG3 . 30177 1 585 . 1 1 48 48 GLU C C 13 176.5150 0.03 . 1 . . . A 44 GLU C . 30177 1 586 . 1 1 48 48 GLU CA C 13 59.1390 0.03 . 1 . . . A 44 GLU CA . 30177 1 587 . 1 1 48 48 GLU CB C 13 29.8940 0.03 . 1 . . . A 44 GLU CB . 30177 1 588 . 1 1 48 48 GLU CG C 13 36.5100 0.03 . 1 . . . A 44 GLU CG . 30177 1 589 . 1 1 48 48 GLU N N 15 120.2870 0.30 . 1 . . . A 44 GLU N . 30177 1 590 . 1 1 49 49 LYS H H 1 8.0100 0.03 . 1 . . . A 45 LYS H . 30177 1 591 . 1 1 49 49 LYS HA H 1 4.8050 0.03 . 1 . . . A 45 LYS HA . 30177 1 592 . 1 1 49 49 LYS HB2 H 1 1.8130 0.03 . 2 . . . A 45 LYS HB2 . 30177 1 593 . 1 1 49 49 LYS HB3 H 1 1.6900 0.03 . 2 . . . A 45 LYS HB3 . 30177 1 594 . 1 1 49 49 LYS HG2 H 1 1.4240 0.03 . 2 . . . A 45 LYS HG2 . 30177 1 595 . 1 1 49 49 LYS HG3 H 1 1.3210 0.03 . 2 . . . A 45 LYS HG3 . 30177 1 596 . 1 1 49 49 LYS HD2 H 1 1.6880 0.03 . 2 . . . A 45 LYS HD2 . 30177 1 597 . 1 1 49 49 LYS HD3 H 1 1.6880 0.03 . 2 . . . A 45 LYS HD3 . 30177 1 598 . 1 1 49 49 LYS HE2 H 1 2.9550 0.03 . 2 . . . A 45 LYS HE2 . 30177 1 599 . 1 1 49 49 LYS HE3 H 1 2.9550 0.03 . 2 . . . A 45 LYS HE3 . 30177 1 600 . 1 1 49 49 LYS C C 13 174.3080 0.03 . 1 . . . A 45 LYS C . 30177 1 601 . 1 1 49 49 LYS CA C 13 54.7330 0.03 . 1 . . . A 45 LYS CA . 30177 1 602 . 1 1 49 49 LYS CB C 13 33.3070 0.03 . 1 . . . A 45 LYS CB . 30177 1 603 . 1 1 49 49 LYS CG C 13 24.6060 0.03 . 1 . . . A 45 LYS CG . 30177 1 604 . 1 1 49 49 LYS CD C 13 28.9290 0.03 . 1 . . . A 45 LYS CD . 30177 1 605 . 1 1 49 49 LYS CE C 13 42.0470 0.03 . 1 . . . A 45 LYS CE . 30177 1 606 . 1 1 49 49 LYS N N 15 118.4260 0.30 . 1 . . . A 45 LYS N . 30177 1 607 . 1 1 50 50 TYR H H 1 8.6230 0.03 . 1 . . . A 46 TYR H . 30177 1 608 . 1 1 50 50 TYR HA H 1 4.6920 0.03 . 1 . . . A 46 TYR HA . 30177 1 609 . 1 1 50 50 TYR HB2 H 1 2.8360 0.03 . 2 . . . A 46 TYR HB2 . 30177 1 610 . 1 1 50 50 TYR HB3 H 1 2.5570 0.03 . 2 . . . A 46 TYR HB3 . 30177 1 611 . 1 1 50 50 TYR HD1 H 1 6.9620 0.03 . 3 . . . A 46 TYR HD1 . 30177 1 612 . 1 1 50 50 TYR HD2 H 1 6.9620 0.03 . 3 . . . A 46 TYR HD2 . 30177 1 613 . 1 1 50 50 TYR HE1 H 1 6.6480 0.03 . 3 . . . A 46 TYR HE1 . 30177 1 614 . 1 1 50 50 TYR HE2 H 1 6.6480 0.03 . 3 . . . A 46 TYR HE2 . 30177 1 615 . 1 1 50 50 TYR C C 13 172.1470 0.03 . 1 . . . A 46 TYR C . 30177 1 616 . 1 1 50 50 TYR CA C 13 58.3930 0.03 . 1 . . . A 46 TYR CA . 30177 1 617 . 1 1 50 50 TYR CB C 13 41.7670 0.03 . 1 . . . A 46 TYR CB . 30177 1 618 . 1 1 50 50 TYR CD1 C 13 133.6340 0.03 . 3 . . . A 46 TYR CD1 . 30177 1 619 . 1 1 50 50 TYR CD2 C 13 133.6340 0.03 . 3 . . . A 46 TYR CD2 . 30177 1 620 . 1 1 50 50 TYR CE1 C 13 117.1280 0.03 . 3 . . . A 46 TYR CE1 . 30177 1 621 . 1 1 50 50 TYR CE2 C 13 117.1280 0.03 . 3 . . . A 46 TYR CE2 . 30177 1 622 . 1 1 50 50 TYR N N 15 126.2020 0.30 . 1 . . . A 46 TYR N . 30177 1 623 . 1 1 51 51 THR H H 1 7.1690 0.03 . 1 . . . A 47 THR H . 30177 1 624 . 1 1 51 51 THR HA H 1 4.9460 0.03 . 1 . . . A 47 THR HA . 30177 1 625 . 1 1 51 51 THR HB H 1 3.7770 0.03 . 1 . . . A 47 THR HB . 30177 1 626 . 1 1 51 51 THR HG21 H 1 1.1180 0.03 . 1 . . . A 47 THR HG21 . 30177 1 627 . 1 1 51 51 THR HG22 H 1 1.1180 0.03 . 1 . . . A 47 THR HG22 . 30177 1 628 . 1 1 51 51 THR HG23 H 1 1.1180 0.03 . 1 . . . A 47 THR HG23 . 30177 1 629 . 1 1 51 51 THR C C 13 172.5980 0.03 . 1 . . . A 47 THR C . 30177 1 630 . 1 1 51 51 THR CA C 13 59.0440 0.03 . 1 . . . A 47 THR CA . 30177 1 631 . 1 1 51 51 THR CB C 13 71.7530 0.03 . 1 . . . A 47 THR CB . 30177 1 632 . 1 1 51 51 THR CG2 C 13 23.2010 0.03 . 1 . . . A 47 THR CG2 . 30177 1 633 . 1 1 51 51 THR N N 15 120.2810 0.30 . 1 . . . A 47 THR N . 30177 1 634 . 1 1 52 52 CYS H H 1 9.6100 0.03 . 1 . . . A 48 CYS H . 30177 1 635 . 1 1 52 52 CYS HA H 1 4.4950 0.03 . 1 . . . A 48 CYS HA . 30177 1 636 . 1 1 52 52 CYS HB2 H 1 3.1550 0.03 . 2 . . . A 48 CYS HB2 . 30177 1 637 . 1 1 52 52 CYS HB3 H 1 2.9410 0.03 . 2 . . . A 48 CYS HB3 . 30177 1 638 . 1 1 52 52 CYS C C 13 174.3230 0.03 . 1 . . . A 48 CYS C . 30177 1 639 . 1 1 52 52 CYS CA C 13 57.7390 0.03 . 1 . . . A 48 CYS CA . 30177 1 640 . 1 1 52 52 CYS CB C 13 33.5080 0.03 . 1 . . . A 48 CYS CB . 30177 1 641 . 1 1 52 52 CYS N N 15 125.5690 0.30 . 1 . . . A 48 CYS N . 30177 1 642 . 1 1 53 53 TYR H H 1 7.0790 0.03 . 1 . . . A 49 TYR H . 30177 1 643 . 1 1 53 53 TYR HA H 1 4.3300 0.03 . 1 . . . A 49 TYR HA . 30177 1 644 . 1 1 53 53 TYR HB2 H 1 3.1400 0.03 . 2 . . . A 49 TYR HB2 . 30177 1 645 . 1 1 53 53 TYR HB3 H 1 3.0630 0.03 . 2 . . . A 49 TYR HB3 . 30177 1 646 . 1 1 53 53 TYR HD1 H 1 7.0940 0.03 . 3 . . . A 49 TYR HD1 . 30177 1 647 . 1 1 53 53 TYR HD2 H 1 7.0940 0.03 . 3 . . . A 49 TYR HD2 . 30177 1 648 . 1 1 53 53 TYR HE1 H 1 6.8820 0.03 . 3 . . . A 49 TYR HE1 . 30177 1 649 . 1 1 53 53 TYR HE2 H 1 6.8820 0.03 . 3 . . . A 49 TYR HE2 . 30177 1 650 . 1 1 53 53 TYR C C 13 175.8150 0.03 . 1 . . . A 49 TYR C . 30177 1 651 . 1 1 53 53 TYR CA C 13 59.0130 0.03 . 1 . . . A 49 TYR CA . 30177 1 652 . 1 1 53 53 TYR CB C 13 37.9360 0.03 . 1 . . . A 49 TYR CB . 30177 1 653 . 1 1 53 53 TYR CD1 C 13 132.7860 0.03 . 3 . . . A 49 TYR CD1 . 30177 1 654 . 1 1 53 53 TYR CD2 C 13 132.7860 0.03 . 3 . . . A 49 TYR CD2 . 30177 1 655 . 1 1 53 53 TYR CE1 C 13 118.4940 0.03 . 3 . . . A 49 TYR CE1 . 30177 1 656 . 1 1 53 53 TYR CE2 C 13 118.4940 0.03 . 3 . . . A 49 TYR CE2 . 30177 1 657 . 1 1 53 53 TYR N N 15 113.9000 0.30 . 1 . . . A 49 TYR N . 30177 1 658 . 1 1 54 54 VAL H H 1 7.9630 0.03 . 1 . . . A 50 VAL H . 30177 1 659 . 1 1 54 54 VAL HA H 1 3.6020 0.03 . 1 . . . A 50 VAL HA . 30177 1 660 . 1 1 54 54 VAL HB H 1 1.8810 0.03 . 1 . . . A 50 VAL HB . 30177 1 661 . 1 1 54 54 VAL HG11 H 1 0.7280 0.03 . 2 . . . A 50 VAL HG11 . 30177 1 662 . 1 1 54 54 VAL HG12 H 1 0.7280 0.03 . 2 . . . A 50 VAL HG12 . 30177 1 663 . 1 1 54 54 VAL HG13 H 1 0.7280 0.03 . 2 . . . A 50 VAL HG13 . 30177 1 664 . 1 1 54 54 VAL HG21 H 1 0.3230 0.03 . 2 . . . A 50 VAL HG21 . 30177 1 665 . 1 1 54 54 VAL HG22 H 1 0.3230 0.03 . 2 . . . A 50 VAL HG22 . 30177 1 666 . 1 1 54 54 VAL HG23 H 1 0.3230 0.03 . 2 . . . A 50 VAL HG23 . 30177 1 667 . 1 1 54 54 VAL C C 13 177.4780 0.03 . 1 . . . A 50 VAL C . 30177 1 668 . 1 1 54 54 VAL CA C 13 65.4800 0.03 . 1 . . . A 50 VAL CA . 30177 1 669 . 1 1 54 54 VAL CB C 13 32.1280 0.03 . 1 . . . A 50 VAL CB . 30177 1 670 . 1 1 54 54 VAL CG1 C 13 21.7500 0.03 . 2 . . . A 50 VAL CG1 . 30177 1 671 . 1 1 54 54 VAL CG2 C 13 22.1520 0.03 . 2 . . . A 50 VAL CG2 . 30177 1 672 . 1 1 54 54 VAL N N 15 125.7880 0.30 . 1 . . . A 50 VAL N . 30177 1 673 . 1 1 55 55 CYS H H 1 7.5330 0.03 . 1 . . . A 51 CYS H . 30177 1 674 . 1 1 55 55 CYS HA H 1 3.8310 0.03 . 1 . . . A 51 CYS HA . 30177 1 675 . 1 1 55 55 CYS HB2 H 1 2.8430 0.03 . 2 . . . A 51 CYS HB2 . 30177 1 676 . 1 1 55 55 CYS HB3 H 1 2.5800 0.03 . 2 . . . A 51 CYS HB3 . 30177 1 677 . 1 1 55 55 CYS C C 13 175.6600 0.03 . 1 . . . A 51 CYS C . 30177 1 678 . 1 1 55 55 CYS CA C 13 62.6230 0.03 . 1 . . . A 51 CYS CA . 30177 1 679 . 1 1 55 55 CYS CB C 13 29.5700 0.03 . 1 . . . A 51 CYS CB . 30177 1 680 . 1 1 55 55 CYS N N 15 123.7830 0.30 . 1 . . . A 51 CYS N . 30177 1 681 . 1 1 56 56 GLN H H 1 7.6250 0.03 . 1 . . . A 52 GLN H . 30177 1 682 . 1 1 56 56 GLN HA H 1 4.0820 0.03 . 1 . . . A 52 GLN HA . 30177 1 683 . 1 1 56 56 GLN HB2 H 1 1.8430 0.03 . 2 . . . A 52 GLN HB2 . 30177 1 684 . 1 1 56 56 GLN HB3 H 1 2.0590 0.03 . 2 . . . A 52 GLN HB3 . 30177 1 685 . 1 1 56 56 GLN HG2 H 1 2.3460 0.03 . 2 . . . A 52 GLN HG2 . 30177 1 686 . 1 1 56 56 GLN HG3 H 1 2.2740 0.03 . 2 . . . A 52 GLN HG3 . 30177 1 687 . 1 1 56 56 GLN HE21 H 1 7.3110 0.03 . 2 . . . A 52 GLN HE21 . 30177 1 688 . 1 1 56 56 GLN HE22 H 1 6.7040 0.03 . 2 . . . A 52 GLN HE22 . 30177 1 689 . 1 1 56 56 GLN C C 13 174.2920 0.03 . 1 . . . A 52 GLN C . 30177 1 690 . 1 1 56 56 GLN CA C 13 56.3930 0.03 . 1 . . . A 52 GLN CA . 30177 1 691 . 1 1 56 56 GLN CB C 13 29.8660 0.03 . 1 . . . A 52 GLN CB . 30177 1 692 . 1 1 56 56 GLN CG C 13 33.7770 0.03 . 1 . . . A 52 GLN CG . 30177 1 693 . 1 1 56 56 GLN N N 15 118.4740 0.30 . 1 . . . A 52 GLN N . 30177 1 694 . 1 1 56 56 GLN NE2 N 15 112.9240 0.30 . 1 . . . A 52 GLN NE2 . 30177 1 695 . 1 1 57 57 ASP H H 1 7.8000 0.03 . 1 . . . A 53 ASP H . 30177 1 696 . 1 1 57 57 ASP HA H 1 4.3670 0.03 . 1 . . . A 53 ASP HA . 30177 1 697 . 1 1 57 57 ASP HB2 H 1 2.6640 0.03 . 2 . . . A 53 ASP HB2 . 30177 1 698 . 1 1 57 57 ASP HB3 H 1 2.5490 0.03 . 2 . . . A 53 ASP HB3 . 30177 1 699 . 1 1 57 57 ASP C C 13 180.4780 0.03 . 1 . . . A 53 ASP C . 30177 1 700 . 1 1 57 57 ASP CA C 13 56.1160 0.03 . 1 . . . A 53 ASP CA . 30177 1 701 . 1 1 57 57 ASP CB C 13 42.2430 0.03 . 1 . . . A 53 ASP CB . 30177 1 702 . 1 1 57 57 ASP N N 15 127.0820 0.30 . 1 . . . A 53 ASP N . 30177 1 703 . 2 2 1 1 ALA HA H 1 4.0907 0.03 . 1 . . . C 1 ALA HA . 30177 1 704 . 2 2 1 1 ALA HB1 H 1 1.5423 0.03 . 1 . . . C 1 ALA HB1 . 30177 1 705 . 2 2 1 1 ALA HB2 H 1 1.5423 0.03 . 1 . . . C 1 ALA HB2 . 30177 1 706 . 2 2 1 1 ALA HB3 H 1 1.5423 0.03 . 1 . . . C 1 ALA HB3 . 30177 1 707 . 2 2 1 1 ALA CA C 13 51.6297 0.30 . 1 . . . C 1 ALA CA . 30177 1 708 . 2 2 1 1 ALA CB C 13 19.7206 0.30 . 1 . . . C 1 ALA CB . 30177 1 709 . 2 2 2 2 ARG HA H 1 4.4693 0.03 . 1 . . . C 2 ARG HA . 30177 1 710 . 2 2 2 2 ARG HB2 H 1 1.9089 0.03 . 2 . . . C 2 ARG HB2 . 30177 1 711 . 2 2 2 2 ARG HB3 H 1 1.8192 0.03 . 2 . . . C 2 ARG HB3 . 30177 1 712 . 2 2 2 2 ARG HG2 H 1 1.7776 0.03 . 2 . . . C 2 ARG HG2 . 30177 1 713 . 2 2 2 2 ARG HG3 H 1 1.7776 0.03 . 2 . . . C 2 ARG HG3 . 30177 1 714 . 2 2 2 2 ARG HD2 H 1 3.2436 0.03 . 2 . . . C 2 ARG HD2 . 30177 1 715 . 2 2 2 2 ARG HD3 H 1 3.2436 0.03 . 2 . . . C 2 ARG HD3 . 30177 1 716 . 2 2 2 2 ARG CA C 13 56.3166 0.30 . 1 . . . C 2 ARG CA . 30177 1 717 . 2 2 2 2 ARG CB C 13 30.7658 0.30 . 1 . . . C 2 ARG CB . 30177 1 718 . 2 2 2 2 ARG CG C 13 26.2847 0.30 . 1 . . . C 2 ARG CG . 30177 1 719 . 2 2 2 2 ARG CD C 13 43.2727 0.30 . 1 . . . C 2 ARG CD . 30177 1 720 . 2 2 3 3 THR HA H 1 4.3347 0.03 . 1 . . . C 3 THR HA . 30177 1 721 . 2 2 3 3 THR HB H 1 4.3402 0.03 . 1 . . . C 3 THR HB . 30177 1 722 . 2 2 3 3 THR HG21 H 1 1.2485 0.03 . 1 . . . C 3 THR HG21 . 30177 1 723 . 2 2 3 3 THR HG22 H 1 1.2485 0.03 . 1 . . . C 3 THR HG22 . 30177 1 724 . 2 2 3 3 THR HG23 H 1 1.2485 0.03 . 1 . . . C 3 THR HG23 . 30177 1 725 . 2 2 3 3 THR CA C 13 61.8035 0.30 . 1 . . . C 3 THR CA . 30177 1 726 . 2 2 3 3 THR CB C 13 69.6255 0.30 . 1 . . . C 3 THR CB . 30177 1 727 . 2 2 3 3 THR CG2 C 13 21.5803 0.30 . 1 . . . C 3 THR CG2 . 30177 1 728 . 2 2 4 4 MLY CA C 13 56.2312 0.30 . 1 . . . C 4 MLY CA . 30177 1 729 . 2 2 4 4 MLY CB C 13 33.2351 0.30 . 1 . . . C 4 MLY CB . 30177 1 730 . 2 2 4 4 MLY CD C 13 27.1239 0.30 . 1 . . . C 4 MLY CD . 30177 1 731 . 2 2 4 4 MLY CE C 13 60.0864 0.30 . 1 . . . C 4 MLY CE . 30177 1 732 . 2 2 4 4 MLY CG C 13 24.7735 0.30 . 1 . . . C 4 MLY CG . 30177 1 733 . 2 2 4 4 MLY CH1 C 13 45.3473 0.30 . 1 . . . C 4 MLY CH1 . 30177 1 734 . 2 2 4 4 MLY CH2 C 13 45.3473 0.30 . 1 . . . C 4 MLY CH2 . 30177 1 735 . 2 2 4 4 MLY HA H 1 4.3926 0.03 . 1 . . . C 4 MLY HA . 30177 1 736 . 2 2 4 4 MLY HB2 H 1 1.8850 0.03 . 2 . . . C 4 MLY HB2 . 30177 1 737 . 2 2 4 4 MLY HB3 H 1 1.8060 0.03 . 2 . . . C 4 MLY HB3 . 30177 1 738 . 2 2 4 4 MLY HD2 H 1 1.6924 0.03 . 2 . . . C 4 MLY HD2 . 30177 1 739 . 2 2 4 4 MLY HD3 H 1 1.6924 0.03 . 2 . . . C 4 MLY HD3 . 30177 1 740 . 2 2 4 4 MLY HE2 H 1 3.1559 0.03 . 2 . . . C 4 MLY HE2 . 30177 1 741 . 2 2 4 4 MLY HE3 H 1 3.1559 0.03 . 2 . . . C 4 MLY HE3 . 30177 1 742 . 2 2 4 4 MLY HG2 H 1 1.4784 0.03 . 2 . . . C 4 MLY HG2 . 30177 1 743 . 2 2 4 4 MLY HG3 H 1 1.4784 0.03 . 2 . . . C 4 MLY HG3 . 30177 1 744 . 2 2 4 4 MLY HH11 H 1 2.8990 0.30 . 1 . . . C 4 MLY HH11 . 30177 1 745 . 2 2 4 4 MLY HH21 H 1 2.8990 0.30 . 1 . . . C 4 MLY HH21 . 30177 1 746 . 2 2 5 5 GLN HA H 1 4.4398 0.03 . 1 . . . C 5 GLN HA . 30177 1 747 . 2 2 5 5 GLN HB2 H 1 2.1408 0.03 . 2 . . . C 5 GLN HB2 . 30177 1 748 . 2 2 5 5 GLN HB3 H 1 2.0283 0.03 . 2 . . . C 5 GLN HB3 . 30177 1 749 . 2 2 5 5 GLN HG2 H 1 2.4136 0.03 . 2 . . . C 5 GLN HG2 . 30177 1 750 . 2 2 5 5 GLN HG3 H 1 2.4136 0.03 . 2 . . . C 5 GLN HG3 . 30177 1 751 . 2 2 5 5 GLN CA C 13 55.8041 0.30 . 1 . . . C 5 GLN CA . 30177 1 752 . 2 2 5 5 GLN CB C 13 29.5391 0.30 . 1 . . . C 5 GLN CB . 30177 1 753 . 2 2 5 5 GLN CG C 13 33.7576 0.30 . 1 . . . C 5 GLN CG . 30177 1 754 . 2 2 6 6 THR HA H 1 4.3776 0.03 . 1 . . . C 6 THR HA . 30177 1 755 . 2 2 6 6 THR HB H 1 4.2242 0.03 . 1 . . . C 6 THR HB . 30177 1 756 . 2 2 6 6 THR HG21 H 1 1.2485 0.03 . 1 . . . C 6 THR HG21 . 30177 1 757 . 2 2 6 6 THR HG22 H 1 1.2485 0.03 . 1 . . . C 6 THR HG22 . 30177 1 758 . 2 2 6 6 THR HG23 H 1 1.2485 0.03 . 1 . . . C 6 THR HG23 . 30177 1 759 . 2 2 6 6 THR CA C 13 61.4718 0.30 . 1 . . . C 6 THR CA . 30177 1 760 . 2 2 6 6 THR CB C 13 69.9191 0.30 . 1 . . . C 6 THR CB . 30177 1 761 . 2 2 6 6 THR CG2 C 13 21.5803 0.30 . 1 . . . C 6 THR CG2 . 30177 1 762 . 2 2 7 7 ALA HA H 1 4.3684 0.03 . 1 . . . C 7 ALA HA . 30177 1 763 . 2 2 7 7 ALA HB1 H 1 1.4246 0.03 . 1 . . . C 7 ALA HB1 . 30177 1 764 . 2 2 7 7 ALA HB2 H 1 1.4246 0.03 . 1 . . . C 7 ALA HB2 . 30177 1 765 . 2 2 7 7 ALA HB3 H 1 1.4246 0.03 . 1 . . . C 7 ALA HB3 . 30177 1 766 . 2 2 7 7 ALA CA C 13 52.3530 0.30 . 1 . . . C 7 ALA CA . 30177 1 767 . 2 2 7 7 ALA CB C 13 19.2442 0.30 . 1 . . . C 7 ALA CB . 30177 1 768 . 2 2 8 8 ARG HA H 1 4.3440 0.03 . 1 . . . C 8 ARG HA . 30177 1 769 . 2 2 8 8 ARG HB2 H 1 1.8777 0.03 . 2 . . . C 8 ARG HB2 . 30177 1 770 . 2 2 8 8 ARG HB3 H 1 1.8024 0.03 . 2 . . . C 8 ARG HB3 . 30177 1 771 . 2 2 8 8 ARG HG2 H 1 1.7776 0.03 . 2 . . . C 8 ARG HG2 . 30177 1 772 . 2 2 8 8 ARG HG3 H 1 1.7776 0.03 . 2 . . . C 8 ARG HG3 . 30177 1 773 . 2 2 8 8 ARG HD2 H 1 3.2436 0.03 . 2 . . . C 8 ARG HD2 . 30177 1 774 . 2 2 8 8 ARG HD3 H 1 3.2436 0.03 . 2 . . . C 8 ARG HD3 . 30177 1 775 . 2 2 8 8 ARG CA C 13 55.9536 0.30 . 1 . . . C 8 ARG CA . 30177 1 776 . 2 2 8 8 ARG CB C 13 31.4027 0.30 . 1 . . . C 8 ARG CB . 30177 1 777 . 2 2 8 8 ARG CG C 13 26.2847 0.30 . 1 . . . C 8 ARG CG . 30177 1 778 . 2 2 8 8 ARG CD C 13 43.2727 0.30 . 1 . . . C 8 ARG CD . 30177 1 779 . 2 2 9 9 LYS HA H 1 4.3509 0.03 . 1 . . . C 9 LYS HA . 30177 1 780 . 2 2 9 9 LYS HB2 H 1 1.8850 0.03 . 2 . . . C 9 LYS HB2 . 30177 1 781 . 2 2 9 9 LYS HB3 H 1 1.8060 0.03 . 2 . . . C 9 LYS HB3 . 30177 1 782 . 2 2 9 9 LYS HG2 H 1 1.4784 0.03 . 2 . . . C 9 LYS HG2 . 30177 1 783 . 2 2 9 9 LYS HG3 H 1 1.4784 0.03 . 2 . . . C 9 LYS HG3 . 30177 1 784 . 2 2 9 9 LYS HD2 H 1 1.7258 0.03 . 2 . . . C 9 LYS HD2 . 30177 1 785 . 2 2 9 9 LYS HD3 H 1 1.7258 0.03 . 2 . . . C 9 LYS HD3 . 30177 1 786 . 2 2 9 9 LYS HE2 H 1 3.0280 0.03 . 2 . . . C 9 LYS HE2 . 30177 1 787 . 2 2 9 9 LYS HE3 H 1 3.0280 0.03 . 2 . . . C 9 LYS HE3 . 30177 1 788 . 2 2 9 9 LYS CA C 13 56.3166 0.30 . 1 . . . C 9 LYS CA . 30177 1 789 . 2 2 9 9 LYS CB C 13 33.2351 0.30 . 1 . . . C 9 LYS CB . 30177 1 790 . 2 2 9 9 LYS CG C 13 24.7735 0.30 . 1 . . . C 9 LYS CG . 30177 1 791 . 2 2 9 9 LYS CD C 13 28.9660 0.30 . 1 . . . C 9 LYS CD . 30177 1 792 . 2 2 9 9 LYS CE C 13 41.9218 0.30 . 1 . . . C 9 LYS CE . 30177 1 793 . 2 2 10 10 SER HA H 1 4.5595 0.03 . 1 . . . C 10 SER HA . 30177 1 794 . 2 2 10 10 SER HB2 H 1 3.9548 0.03 . 2 . . . C 10 SER HB2 . 30177 1 795 . 2 2 10 10 SER HB3 H 1 3.8996 0.03 . 2 . . . C 10 SER HB3 . 30177 1 796 . 2 2 10 10 SER CA C 13 58.2428 0.30 . 1 . . . C 10 SER CA . 30177 1 797 . 2 2 10 10 SER CB C 13 63.7451 0.30 . 1 . . . C 10 SER CB . 30177 1 798 . 2 2 11 11 THR HA H 1 4.3776 0.03 . 1 . . . C 11 THR HA . 30177 1 799 . 2 2 11 11 THR HB H 1 4.2237 0.03 . 1 . . . C 11 THR HB . 30177 1 800 . 2 2 11 11 THR HG21 H 1 1.2485 0.03 . 1 . . . C 11 THR HG21 . 30177 1 801 . 2 2 11 11 THR HG22 H 1 1.2485 0.03 . 1 . . . C 11 THR HG22 . 30177 1 802 . 2 2 11 11 THR HG23 H 1 1.2485 0.03 . 1 . . . C 11 THR HG23 . 30177 1 803 . 2 2 11 11 THR CA C 13 61.4718 0.30 . 1 . . . C 11 THR CA . 30177 1 804 . 2 2 11 11 THR CB C 13 69.9192 0.30 . 1 . . . C 11 THR CB . 30177 1 805 . 2 2 11 11 THR CG2 C 13 21.5803 0.30 . 1 . . . C 11 THR CG2 . 30177 1 stop_ save_