data_52906 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52906 _Entry.Title ; Chemical shift assignments for SET-9/26 PHD domain in isolation ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-02-13 _Entry.Accession_date 2025-02-13 _Entry.Last_release_date 2025-02-13 _Entry.Original_release_date 2025-02-13 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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 Biswaranjan Mohanty . B.M. . . 52906 2 Joel Mackay . J.M. . . 52906 3 Natasha Jones . N.J. . . 52906 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52906 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 267 52906 '15N chemical shifts' 89 52906 '1H chemical shifts' 89 52906 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 1 . . 2026-10-26 . original BMRB . 52906 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52907 'Chemical shift assignments of SET-9/26 PHD finger in the peptide (H3K4me3)-bound state' 52906 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52906 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Chemical shift assignments for SET-9/26 PHD domain in isolation ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 Biswaranjan Mohanty . . . . 52906 1 2 Natasha Jones . . . . 52906 1 3 Joel Mackay . . . . 52906 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52906 _Assembly.ID 1 _Assembly.Name 'SET-9/26 PHD domain' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 2 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 'SET-9/26 PHD domain' 1 $entity_1 . . yes native no no . . . 52906 1 2 'Zn+2, 1' 2 $entity_ZN . . no native no yes . . . 52906 1 3 'Zn+2, 2' 2 $entity_ZN . . no native no yes . . . 52906 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 1 . 1 CYS 15 15 SG . 2 . 2 ZN 1 1 ZN . . . 789 CYS SG . . . . . . 52906 1 2 coordination single . 1 . 1 CYS 17 17 SG . 2 . 2 ZN 1 1 ZN . . . 791 CYS SG . . . . . . 52906 1 3 coordination single . 1 . 1 HIS 37 37 ND1 . 2 . 2 ZN 1 1 ZN . . . 811 HIS ND1 . . . . . . 52906 1 4 coordination single . 1 . 1 CYS 40 40 SG . 2 . 2 ZN 1 1 ZN . . . 814 CYS SG . . . . . . 52906 1 5 coordination single . 1 . 1 CYS 29 29 SG . 3 . 2 ZN 1 1 ZN . . . 803 CYS SG . . . . . . 52906 1 6 coordination single . 1 . 1 CYS 32 32 SG . 3 . 2 ZN 1 1 ZN . . . 806 CYS SG . . . . . . 52906 1 7 coordination single . 1 . 1 CYS 54 54 SG . 3 . 2 ZN 1 1 ZN . . . 828 CYS SG . . . . . . 52906 1 8 coordination single . 1 . 1 CYS 57 57 SG . 3 . 2 ZN 1 1 ZN . . . 831 CYS SG . . . . . . 52906 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52906 _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 . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GPLGSAAEESWTMRCHCGMD HGDGDTIECEGCKTWQHMAC MGLTLKSNTSKYKCEMCLPR RLPVSKAEAAREQERILNRL RAAARKQKRKSE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 92 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Transgenerational epigenetic inheritance' 52906 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 1 775 GLY . 52906 1 2 776 PRO . 52906 1 3 777 LEU . 52906 1 4 778 GLY . 52906 1 5 779 SER . 52906 1 6 780 ALA . 52906 1 7 781 ALA . 52906 1 8 782 GLU . 52906 1 9 783 GLU . 52906 1 10 784 SER . 52906 1 11 785 TRP . 52906 1 12 786 THR . 52906 1 13 787 MET . 52906 1 14 788 ARG . 52906 1 15 789 CYS . 52906 1 16 790 HIS . 52906 1 17 791 CYS . 52906 1 18 792 GLY . 52906 1 19 793 MET . 52906 1 20 794 ASP . 52906 1 21 795 HIS . 52906 1 22 796 GLY . 52906 1 23 797 ASP . 52906 1 24 798 GLY . 52906 1 25 799 ASP . 52906 1 26 800 THR . 52906 1 27 801 ILE . 52906 1 28 802 GLU . 52906 1 29 803 CYS . 52906 1 30 804 GLU . 52906 1 31 805 GLY . 52906 1 32 806 CYS . 52906 1 33 807 LYS . 52906 1 34 808 THR . 52906 1 35 809 TRP . 52906 1 36 810 GLN . 52906 1 37 811 HIS . 52906 1 38 812 MET . 52906 1 39 813 ALA . 52906 1 40 814 CYS . 52906 1 41 815 MET . 52906 1 42 816 GLY . 52906 1 43 817 LEU . 52906 1 44 818 THR . 52906 1 45 819 LEU . 52906 1 46 820 LYS . 52906 1 47 821 SER . 52906 1 48 822 ASN . 52906 1 49 823 THR . 52906 1 50 824 SER . 52906 1 51 825 LYS . 52906 1 52 826 TYR . 52906 1 53 827 LYS . 52906 1 54 828 CYS . 52906 1 55 829 GLU . 52906 1 56 830 MET . 52906 1 57 831 CYS . 52906 1 58 832 LEU . 52906 1 59 833 PRO . 52906 1 60 834 ARG . 52906 1 61 835 ARG . 52906 1 62 836 LEU . 52906 1 63 837 PRO . 52906 1 64 838 VAL . 52906 1 65 839 SER . 52906 1 66 840 LYS . 52906 1 67 841 ALA . 52906 1 68 842 GLU . 52906 1 69 843 ALA . 52906 1 70 844 ALA . 52906 1 71 845 ARG . 52906 1 72 846 GLU . 52906 1 73 847 GLN . 52906 1 74 848 GLU . 52906 1 75 849 ARG . 52906 1 76 850 ILE . 52906 1 77 851 LEU . 52906 1 78 852 ASN . 52906 1 79 853 ARG . 52906 1 80 854 LEU . 52906 1 81 855 ARG . 52906 1 82 856 ALA . 52906 1 83 857 ALA . 52906 1 84 858 ALA . 52906 1 85 859 ARG . 52906 1 86 860 LYS . 52906 1 87 861 GLN . 52906 1 88 862 LYS . 52906 1 89 863 ARG . 52906 1 90 864 LYS . 52906 1 91 865 SER . 52906 1 92 866 GLU . 52906 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 52906 1 . PRO 2 2 52906 1 . LEU 3 3 52906 1 . GLY 4 4 52906 1 . SER 5 5 52906 1 . ALA 6 6 52906 1 . ALA 7 7 52906 1 . GLU 8 8 52906 1 . GLU 9 9 52906 1 . SER 10 10 52906 1 . TRP 11 11 52906 1 . THR 12 12 52906 1 . MET 13 13 52906 1 . ARG 14 14 52906 1 . CYS 15 15 52906 1 . HIS 16 16 52906 1 . CYS 17 17 52906 1 . GLY 18 18 52906 1 . MET 19 19 52906 1 . ASP 20 20 52906 1 . HIS 21 21 52906 1 . GLY 22 22 52906 1 . ASP 23 23 52906 1 . GLY 24 24 52906 1 . ASP 25 25 52906 1 . THR 26 26 52906 1 . ILE 27 27 52906 1 . GLU 28 28 52906 1 . CYS 29 29 52906 1 . GLU 30 30 52906 1 . GLY 31 31 52906 1 . CYS 32 32 52906 1 . LYS 33 33 52906 1 . THR 34 34 52906 1 . TRP 35 35 52906 1 . GLN 36 36 52906 1 . HIS 37 37 52906 1 . MET 38 38 52906 1 . ALA 39 39 52906 1 . CYS 40 40 52906 1 . MET 41 41 52906 1 . GLY 42 42 52906 1 . LEU 43 43 52906 1 . THR 44 44 52906 1 . LEU 45 45 52906 1 . LYS 46 46 52906 1 . SER 47 47 52906 1 . ASN 48 48 52906 1 . THR 49 49 52906 1 . SER 50 50 52906 1 . LYS 51 51 52906 1 . TYR 52 52 52906 1 . LYS 53 53 52906 1 . CYS 54 54 52906 1 . GLU 55 55 52906 1 . MET 56 56 52906 1 . CYS 57 57 52906 1 . LEU 58 58 52906 1 . PRO 59 59 52906 1 . ARG 60 60 52906 1 . ARG 61 61 52906 1 . LEU 62 62 52906 1 . PRO 63 63 52906 1 . VAL 64 64 52906 1 . SER 65 65 52906 1 . LYS 66 66 52906 1 . ALA 67 67 52906 1 . GLU 68 68 52906 1 . ALA 69 69 52906 1 . ALA 70 70 52906 1 . ARG 71 71 52906 1 . GLU 72 72 52906 1 . GLN 73 73 52906 1 . GLU 74 74 52906 1 . ARG 75 75 52906 1 . ILE 76 76 52906 1 . LEU 77 77 52906 1 . ASN 78 78 52906 1 . ARG 79 79 52906 1 . LEU 80 80 52906 1 . ARG 81 81 52906 1 . ALA 82 82 52906 1 . ALA 83 83 52906 1 . ALA 84 84 52906 1 . ARG 85 85 52906 1 . LYS 86 86 52906 1 . GLN 87 87 52906 1 . LYS 88 88 52906 1 . ARG 89 89 52906 1 . LYS 90 90 52906 1 . SER 91 91 52906 1 . GLU 92 92 52906 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 52906 _Entity.ID 2 _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 2 _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 52906 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 52906 2 ZN 'Three letter code' 52906 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 1 ZN $chem_comp_ZN 52906 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52906 _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 . 6239 organism . 'Caenorhabditis elegans' 'C. elegans' . . Eukaryota Metazoa Caenorhabditis elegans . . . . . . . . . . . . . 52906 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 52906 _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' 'E. coli' . . . . . BL21(DE3) . . plasmid . . pGEX-6P . . 'SET-9/26 PHD (residues 780-866 from SET-9) were generated with an N- terminal GST tag using a modified pGEX-6P vector.' 52906 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 52906 _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 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _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.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _Chem_comp.Mon_nstd_flag no _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 52906 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 52906 ZN [Zn++] SMILES CACTVS 3.341 52906 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 52906 ZN [Zn+2] SMILES ACDLabs 10.04 52906 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 52906 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52906 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 52906 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 52906 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 N N . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 52906 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52906 _Sample.ID 1 _Sample.Name 'Uniformly 13C,15N-labelled SET-9/26 PHD domain in isolation' _Sample.Type solution _Sample.Sub_type . _Sample.Details '10 mM Sodium phosphate, 50 mM NaCl, 1 mM TCEP.HCl, pH 7.2' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 'SET-9/26 PHD domain' '[U-98% 13C; U-98% 15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 52906 1 2 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 52906 1 3 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 52906 1 4 TCEP.HCl 'natural abundance' . . . . . . 1 . . mM . . . . 52906 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 52906 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Sample1 - SET-9/26 PHD domain in isolation' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.08 . M 52906 1 pH 7.2 . pH 52906 1 pressure 1 . atm 52906 1 temperature 298 . K 52906 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52906 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.7 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52906 1 'data analysis' . 52906 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52906 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version 1.5.5 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52906 2 'data analysis' . 52906 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52906 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'Data processing' . 52906 3 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 52906 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '800 MHz spectrometer equipped with a Z-gradient CryoProbe' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52906 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52906 1 2 '3D HNCA' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52906 1 3 '3D HN(CO)CACB' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52906 1 4 '3D HNCACB' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52906 1 5 '3D HNCO' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52906 1 6 '3D HN(CA)CO' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52906 1 7 '3D HN(CO)CA' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52906 1 8 '2D 1H-13C HSQC' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52906 1 9 '3D HCCH-TOCSY' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52906 1 10 '3D HCCH-COSY' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52906 1 11 '15N-resolved [1H, 1H]-NOESY' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52906 1 12 '3D 13Cali-resolved [1H, 1H]-NOESY' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52906 1 13 '3D 13Caro-resolved [1H, 1H]-NOESY' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52906 1 14 '3D HBHA(CO)NH' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52906 1 stop_ save_ save_computing_platform_1 _Computing_platform.Sf_category computing_platform _Computing_platform.Sf_framecode computing_platform_1 _Computing_platform.Entry_ID 52906 _Computing_platform.ID 1 _Computing_platform.Name NMRbox _Computing_platform.Reference_ID . _Computing_platform.Site . _Computing_platform.Site_reference_ID . _Computing_platform.Details ; This study made use of NMRbox: National Center for Biomolecular NMR Data Processing and Analysis, a Biomedical Technology Research Resource (BTRR), which is supported by NIH grant P41GM111135 (NIGMS). ; 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 52906 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _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 0.00 na indirect 0.251449530 . . . . . 52906 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 52906 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 52906 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 52906 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Chemical shift assignments for SET-9/26 PHD domain in isolation' _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 0.025 _Assigned_chem_shift_list.Chem_shift_13C_err 0.3 _Assigned_chem_shift_list.Chem_shift_15N_err 0.3 _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' . . . 52906 1 2 '3D HNCA' . . . 52906 1 3 '3D HN(CO)CACB' . . . 52906 1 4 '3D HNCACB' . . . 52906 1 5 '3D HNCO' . . . 52906 1 6 '3D HN(CA)CO' . . . 52906 1 7 '3D HN(CO)CA' . . . 52906 1 8 '2D 1H-13C HSQC' . . . 52906 1 9 '3D HCCH-TOCSY' . . . 52906 1 10 '3D HCCH-COSY' . . . 52906 1 11 '15N-resolved [1H, 1H]-NOESY' . . . 52906 1 12 '3D 13Cali-resolved [1H, 1H]-NOESY' . . . 52906 1 13 '3D 13Caro-resolved [1H, 1H]-NOESY' . . . 52906 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 52906 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 PRO C C 13 176.499 0.000 . 1 . . . . . 776 P C . 52906 1 2 . 1 . 1 2 2 PRO CA C 13 63.141 0.000 . 1 . . . . . 776 P CA . 52906 1 3 . 1 . 1 2 2 PRO CB C 13 32.349 0.000 . 1 . . . . . 776 P CB . 52906 1 4 . 1 . 1 3 3 LEU H H 1 8.426 0.000 . 1 . . . . . 777 L H . 52906 1 5 . 1 . 1 3 3 LEU C C 13 177.531 0.000 . 1 . . . . . 777 L C . 52906 1 6 . 1 . 1 3 3 LEU CA C 13 55.534 0.000 . 1 . . . . . 777 L CA . 52906 1 7 . 1 . 1 3 3 LEU CB C 13 42.253 0.000 . 1 . . . . . 777 L CB . 52906 1 8 . 1 . 1 3 3 LEU N N 15 122.182 0.000 . 1 . . . . . 777 L N . 52906 1 9 . 1 . 1 4 4 GLY H H 1 8.385 0.000 . 1 . . . . . 778 G H . 52906 1 10 . 1 . 1 4 4 GLY C C 13 173.948 0.000 . 1 . . . . . 778 G C . 52906 1 11 . 1 . 1 4 4 GLY CA C 13 45.368 0.000 . 1 . . . . . 778 G CA . 52906 1 12 . 1 . 1 4 4 GLY N N 15 110.139 0.000 . 1 . . . . . 778 G N . 52906 1 13 . 1 . 1 5 5 SER H H 1 8.162 0.000 . 1 . . . . . 779 S H . 52906 1 14 . 1 . 1 5 5 SER C C 13 174.037 0.000 . 1 . . . . . 779 S C . 52906 1 15 . 1 . 1 5 5 SER CA C 13 58.504 0.000 . 1 . . . . . 779 S CA . 52906 1 16 . 1 . 1 5 5 SER CB C 13 64.154 0.000 . 1 . . . . . 779 S CB . 52906 1 17 . 1 . 1 5 5 SER N N 15 116.074 0.000 . 1 . . . . . 779 S N . 52906 1 18 . 1 . 1 6 6 ALA H H 1 8.332 0.000 . 1 . . . . . 780 A H . 52906 1 19 . 1 . 1 6 6 ALA C C 13 177.145 0.000 . 1 . . . . . 780 A C . 52906 1 20 . 1 . 1 6 6 ALA CA C 13 52.752 0.000 . 1 . . . . . 780 A CA . 52906 1 21 . 1 . 1 6 6 ALA CB C 13 19.051 0.000 . 1 . . . . . 780 A CB . 52906 1 22 . 1 . 1 6 6 ALA N N 15 125.819 0.000 . 1 . . . . . 780 A N . 52906 1 23 . 1 . 1 7 7 ALA H H 1 8.132 0.000 . 1 . . . . . 781 A H . 52906 1 24 . 1 . 1 7 7 ALA C C 13 177.412 0.000 . 1 . . . . . 781 A C . 52906 1 25 . 1 . 1 7 7 ALA CA C 13 52.843 0.000 . 1 . . . . . 781 A CA . 52906 1 26 . 1 . 1 7 7 ALA CB C 13 19.113 0.000 . 1 . . . . . 781 A CB . 52906 1 27 . 1 . 1 7 7 ALA N N 15 122.891 0.000 . 1 . . . . . 781 A N . 52906 1 28 . 1 . 1 8 8 GLU H H 1 8.166 0.000 . 1 . . . . . 782 E H . 52906 1 29 . 1 . 1 8 8 GLU C C 13 176.073 0.000 . 1 . . . . . 782 E C . 52906 1 30 . 1 . 1 8 8 GLU CA C 13 56.68 0.000 . 1 . . . . . 782 E CA . 52906 1 31 . 1 . 1 8 8 GLU CB C 13 30.185 0.000 . 1 . . . . . 782 E CB . 52906 1 32 . 1 . 1 8 8 GLU N N 15 119.337 0.000 . 1 . . . . . 782 E N . 52906 1 33 . 1 . 1 9 9 GLU H H 1 8.174 0.000 . 1 . . . . . 783 E H . 52906 1 34 . 1 . 1 9 9 GLU C C 13 175.741 0.000 . 1 . . . . . 783 E C . 52906 1 35 . 1 . 1 9 9 GLU CA C 13 56.015 0.000 . 1 . . . . . 783 E CA . 52906 1 36 . 1 . 1 9 9 GLU CB C 13 30.288 0.000 . 1 . . . . . 783 E CB . 52906 1 37 . 1 . 1 9 9 GLU N N 15 121.094 0.000 . 1 . . . . . 783 E N . 52906 1 38 . 1 . 1 10 10 SER H H 1 8.077 0.000 . 1 . . . . . 784 S H . 52906 1 39 . 1 . 1 10 10 SER C C 13 173.176 0.000 . 1 . . . . . 784 S C . 52906 1 40 . 1 . 1 10 10 SER CA C 13 58.081 0.000 . 1 . . . . . 784 S CA . 52906 1 41 . 1 . 1 10 10 SER CB C 13 64.068 0.000 . 1 . . . . . 784 S CB . 52906 1 42 . 1 . 1 10 10 SER N N 15 116.07 0.000 . 1 . . . . . 784 S N . 52906 1 43 . 1 . 1 11 11 TRP H H 1 7.706 0.000 . 1 . . . . . 785 W H . 52906 1 44 . 1 . 1 11 11 TRP HE1 H 1 9.418 0.000 . 1 . . . . . 785 W HE1 . 52906 1 45 . 1 . 1 11 11 TRP C C 13 175.134 0.000 . 1 . . . . . 785 W C . 52906 1 46 . 1 . 1 11 11 TRP CA C 13 56.227 0.000 . 1 . . . . . 785 W CA . 52906 1 47 . 1 . 1 11 11 TRP CB C 13 29.777 0.000 . 1 . . . . . 785 W CB . 52906 1 48 . 1 . 1 11 11 TRP N N 15 122.869 0.000 . 1 . . . . . 785 W N . 52906 1 49 . 1 . 1 11 11 TRP NE1 N 15 128.731 0.000 . 1 . . . . . 785 W NE1 . 52906 1 50 . 1 . 1 12 12 THR H H 1 8.365 0.000 . 1 . . . . . 786 T H . 52906 1 51 . 1 . 1 12 12 THR C C 13 173.103 0.000 . 1 . . . . . 786 T C . 52906 1 52 . 1 . 1 12 12 THR CA C 13 62.369 0.000 . 1 . . . . . 786 T CA . 52906 1 53 . 1 . 1 12 12 THR CB C 13 70.607 0.000 . 1 . . . . . 786 T CB . 52906 1 54 . 1 . 1 12 12 THR N N 15 119.221 0.000 . 1 . . . . . 786 T N . 52906 1 55 . 1 . 1 13 13 MET H H 1 8.579 0.000 . 1 . . . . . 787 M H . 52906 1 56 . 1 . 1 13 13 MET C C 13 176.519 0.000 . 1 . . . . . 787 M C . 52906 1 57 . 1 . 1 13 13 MET CA C 13 53.345 0.000 . 1 . . . . . 787 M CA . 52906 1 58 . 1 . 1 13 13 MET CB C 13 29.533 0.000 . 1 . . . . . 787 M CB . 52906 1 59 . 1 . 1 13 13 MET N N 15 125.808 0.000 . 1 . . . . . 787 M N . 52906 1 60 . 1 . 1 14 14 ARG H H 1 9.467 0.000 . 1 . . . . . 788 R H . 52906 1 61 . 1 . 1 14 14 ARG C C 13 170.826 0.000 . 1 . . . . . 788 R C . 52906 1 62 . 1 . 1 14 14 ARG CA C 13 57.919 0.000 . 1 . . . . . 788 R CA . 52906 1 63 . 1 . 1 14 14 ARG CB C 13 28.982 0.000 . 1 . . . . . 788 R CB . 52906 1 64 . 1 . 1 14 14 ARG N N 15 128.356 0.000 . 1 . . . . . 788 R N . 52906 1 65 . 1 . 1 15 15 CYS H H 1 8.927 0.000 . 1 . . . . . 789 C H . 52906 1 66 . 1 . 1 15 15 CYS C C 13 177.225 0.000 . 1 . . . . . 789 C C . 52906 1 67 . 1 . 1 15 15 CYS CA C 13 58.409 0.000 . 1 . . . . . 789 C CA . 52906 1 68 . 1 . 1 15 15 CYS CB C 13 32.527 0.000 . 1 . . . . . 789 C CB . 52906 1 69 . 1 . 1 15 15 CYS N N 15 127.862 0.000 . 1 . . . . . 789 C N . 52906 1 70 . 1 . 1 16 16 HIS H H 1 10.45 0.000 . 1 . . . . . 790 H H . 52906 1 71 . 1 . 1 16 16 HIS C C 13 175.013 0.000 . 1 . . . . . 790 H C . 52906 1 72 . 1 . 1 16 16 HIS CA C 13 59.188 0.000 . 1 . . . . . 790 H CA . 52906 1 73 . 1 . 1 16 16 HIS CB C 13 30.265 0.000 . 1 . . . . . 790 H CB . 52906 1 74 . 1 . 1 16 16 HIS N N 15 133.157 0.000 . 1 . . . . . 790 H N . 52906 1 75 . 1 . 1 17 17 CYS H H 1 7.234 0.000 . 1 . . . . . 791 C H . 52906 1 76 . 1 . 1 17 17 CYS C C 13 176.155 0.000 . 1 . . . . . 791 C C . 52906 1 77 . 1 . 1 17 17 CYS CA C 13 59.88 0.000 . 1 . . . . . 791 C CA . 52906 1 78 . 1 . 1 17 17 CYS CB C 13 30.971 0.000 . 1 . . . . . 791 C CB . 52906 1 79 . 1 . 1 17 17 CYS N N 15 119.401 0.000 . 1 . . . . . 791 C N . 52906 1 80 . 1 . 1 18 18 GLY H H 1 8.348 0.000 . 1 . . . . . 792 G H . 52906 1 81 . 1 . 1 18 18 GLY C C 13 173.876 0.000 . 1 . . . . . 792 G C . 52906 1 82 . 1 . 1 18 18 GLY CA C 13 45.694 0.000 . 1 . . . . . 792 G CA . 52906 1 83 . 1 . 1 18 18 GLY N N 15 109.168 0.000 . 1 . . . . . 792 G N . 52906 1 84 . 1 . 1 19 19 MET H H 1 9.213 0.000 . 1 . . . . . 793 M H . 52906 1 85 . 1 . 1 19 19 MET C C 13 176.587 0.000 . 1 . . . . . 793 M C . 52906 1 86 . 1 . 1 19 19 MET CA C 13 55.845 0.000 . 1 . . . . . 793 M CA . 52906 1 87 . 1 . 1 19 19 MET CB C 13 35.739 0.000 . 1 . . . . . 793 M CB . 52906 1 88 . 1 . 1 19 19 MET N N 15 123.619 0.000 . 1 . . . . . 793 M N . 52906 1 89 . 1 . 1 20 20 ASP H H 1 8.38 0.000 . 1 . . . . . 794 D H . 52906 1 90 . 1 . 1 20 20 ASP C C 13 175.335 0.000 . 1 . . . . . 794 D C . 52906 1 91 . 1 . 1 20 20 ASP CA C 13 53.318 0.000 . 1 . . . . . 794 D CA . 52906 1 92 . 1 . 1 20 20 ASP CB C 13 41.479 0.000 . 1 . . . . . 794 D CB . 52906 1 93 . 1 . 1 20 20 ASP N N 15 119.701 0.000 . 1 . . . . . 794 D N . 52906 1 94 . 1 . 1 21 21 HIS H H 1 7.895 0.000 . 1 . . . . . 795 H H . 52906 1 95 . 1 . 1 21 21 HIS C C 13 175.302 0.000 . 1 . . . . . 795 H C . 52906 1 96 . 1 . 1 21 21 HIS CA C 13 56.508 0.000 . 1 . . . . . 795 H CA . 52906 1 97 . 1 . 1 21 21 HIS CB C 13 30.395 0.000 . 1 . . . . . 795 H CB . 52906 1 98 . 1 . 1 21 21 HIS N N 15 116.432 0.000 . 1 . . . . . 795 H N . 52906 1 99 . 1 . 1 22 22 GLY H H 1 8.799 0.000 . 1 . . . . . 796 G H . 52906 1 100 . 1 . 1 22 22 GLY C C 13 173.127 0.000 . 1 . . . . . 796 G C . 52906 1 101 . 1 . 1 22 22 GLY CA C 13 44.434 0.000 . 1 . . . . . 796 G CA . 52906 1 102 . 1 . 1 22 22 GLY N N 15 108.077 0.000 . 1 . . . . . 796 G N . 52906 1 103 . 1 . 1 23 23 ASP H H 1 7.884 0.000 . 1 . . . . . 797 D H . 52906 1 104 . 1 . 1 23 23 ASP C C 13 174.809 0.000 . 1 . . . . . 797 D C . 52906 1 105 . 1 . 1 23 23 ASP CA C 13 54.237 0.000 . 1 . . . . . 797 D CA . 52906 1 106 . 1 . 1 23 23 ASP CB C 13 42.827 0.000 . 1 . . . . . 797 D CB . 52906 1 107 . 1 . 1 23 23 ASP N N 15 116.957 0.000 . 1 . . . . . 797 D N . 52906 1 108 . 1 . 1 24 24 GLY H H 1 8.463 0.000 . 1 . . . . . 798 G H . 52906 1 109 . 1 . 1 24 24 GLY C C 13 173.342 0.000 . 1 . . . . . 798 G C . 52906 1 110 . 1 . 1 24 24 GLY CA C 13 44.432 0.000 . 1 . . . . . 798 G CA . 52906 1 111 . 1 . 1 24 24 GLY N N 15 105.931 0.000 . 1 . . . . . 798 G N . 52906 1 112 . 1 . 1 25 25 ASP H H 1 8.433 0.000 . 1 . . . . . 799 D H . 52906 1 113 . 1 . 1 25 25 ASP C C 13 175.526 0.000 . 1 . . . . . 799 D C . 52906 1 114 . 1 . 1 25 25 ASP CA C 13 54.571 0.000 . 1 . . . . . 799 D CA . 52906 1 115 . 1 . 1 25 25 ASP CB C 13 41.536 0.000 . 1 . . . . . 799 D CB . 52906 1 116 . 1 . 1 25 25 ASP N N 15 122.507 0.000 . 1 . . . . . 799 D N . 52906 1 117 . 1 . 1 26 26 THR H H 1 8.505 0.000 . 1 . . . . . 800 T H . 52906 1 118 . 1 . 1 26 26 THR C C 13 171.699 0.000 . 1 . . . . . 800 T C . 52906 1 119 . 1 . 1 26 26 THR CA C 13 59.988 0.000 . 1 . . . . . 800 T CA . 52906 1 120 . 1 . 1 26 26 THR CB C 13 72.89 0.000 . 1 . . . . . 800 T CB . 52906 1 121 . 1 . 1 26 26 THR N N 15 117.37 0.000 . 1 . . . . . 800 T N . 52906 1 122 . 1 . 1 27 27 ILE H H 1 9.162 0.000 . 1 . . . . . 801 I H . 52906 1 123 . 1 . 1 27 27 ILE C C 13 169.422 0.000 . 1 . . . . . 801 I C . 52906 1 124 . 1 . 1 27 27 ILE CA C 13 59.593 0.000 . 1 . . . . . 801 I CA . 52906 1 125 . 1 . 1 27 27 ILE CB C 13 42.072 0.000 . 1 . . . . . 801 I CB . 52906 1 126 . 1 . 1 27 27 ILE N N 15 119.612 0.000 . 1 . . . . . 801 I N . 52906 1 127 . 1 . 1 28 28 GLU H H 1 7.413 0.000 . 1 . . . . . 802 E H . 52906 1 128 . 1 . 1 28 28 GLU C C 13 175.249 0.000 . 1 . . . . . 802 E C . 52906 1 129 . 1 . 1 28 28 GLU CA C 13 54.47 0.000 . 1 . . . . . 802 E CA . 52906 1 130 . 1 . 1 28 28 GLU CB C 13 30.713 0.000 . 1 . . . . . 802 E CB . 52906 1 131 . 1 . 1 28 28 GLU N N 15 128.315 0.000 . 1 . . . . . 802 E N . 52906 1 132 . 1 . 1 29 29 CYS H H 1 8.966 0.000 . 1 . . . . . 803 C H . 52906 1 133 . 1 . 1 29 29 CYS C C 13 176.92 0.000 . 1 . . . . . 803 C C . 52906 1 134 . 1 . 1 29 29 CYS CA C 13 59.714 0.000 . 1 . . . . . 803 C CA . 52906 1 135 . 1 . 1 29 29 CYS CB C 13 29.843 0.000 . 1 . . . . . 803 C CB . 52906 1 136 . 1 . 1 29 29 CYS N N 15 128.92 0.000 . 1 . . . . . 803 C N . 52906 1 137 . 1 . 1 30 30 GLU H H 1 8.743 0.000 . 1 . . . . . 804 E H . 52906 1 138 . 1 . 1 30 30 GLU C C 13 177.012 0.000 . 1 . . . . . 804 E C . 52906 1 139 . 1 . 1 30 30 GLU CA C 13 58.479 0.000 . 1 . . . . . 804 E CA . 52906 1 140 . 1 . 1 30 30 GLU CB C 13 29.907 0.000 . 1 . . . . . 804 E CB . 52906 1 141 . 1 . 1 30 30 GLU N N 15 129.437 0.000 . 1 . . . . . 804 E N . 52906 1 142 . 1 . 1 31 31 GLY H H 1 9.326 0.000 . 1 . . . . . 805 G H . 52906 1 143 . 1 . 1 31 31 GLY C C 13 174.165 0.000 . 1 . . . . . 805 G C . 52906 1 144 . 1 . 1 31 31 GLY CA C 13 46.64 0.000 . 1 . . . . . 805 G CA . 52906 1 145 . 1 . 1 31 31 GLY N N 15 111.472 0.000 . 1 . . . . . 805 G N . 52906 1 146 . 1 . 1 32 32 CYS H H 1 7.704 0.000 . 1 . . . . . 806 C H . 52906 1 147 . 1 . 1 32 32 CYS C C 13 174.819 0.000 . 1 . . . . . 806 C C . 52906 1 148 . 1 . 1 32 32 CYS CA C 13 57.464 0.000 . 1 . . . . . 806 C CA . 52906 1 149 . 1 . 1 32 32 CYS CB C 13 31.692 0.000 . 1 . . . . . 806 C CB . 52906 1 150 . 1 . 1 32 32 CYS N N 15 118.484 0.000 . 1 . . . . . 806 C N . 52906 1 151 . 1 . 1 33 33 LYS H H 1 8.185 0.000 . 1 . . . . . 807 K H . 52906 1 152 . 1 . 1 33 33 LYS C C 13 175.888 0.000 . 1 . . . . . 807 K C . 52906 1 153 . 1 . 1 33 33 LYS CA C 13 56.745 0.000 . 1 . . . . . 807 K CA . 52906 1 154 . 1 . 1 33 33 LYS CB C 13 28.184 0.000 . 1 . . . . . 807 K CB . 52906 1 155 . 1 . 1 33 33 LYS N N 15 118.855 0.000 . 1 . . . . . 807 K N . 52906 1 156 . 1 . 1 34 34 THR H H 1 7.563 0.000 . 1 . . . . . 808 T H . 52906 1 157 . 1 . 1 34 34 THR C C 13 172.401 0.000 . 1 . . . . . 808 T C . 52906 1 158 . 1 . 1 34 34 THR CA C 13 60.914 0.000 . 1 . . . . . 808 T CA . 52906 1 159 . 1 . 1 34 34 THR CB C 13 72.989 0.000 . 1 . . . . . 808 T CB . 52906 1 160 . 1 . 1 34 34 THR N N 15 109.621 0.000 . 1 . . . . . 808 T N . 52906 1 161 . 1 . 1 35 35 TRP H H 1 8.908 0.000 . 1 . . . . . 809 W H . 52906 1 162 . 1 . 1 35 35 TRP HE1 H 1 9.847 0.000 . 1 . . . . . 809 W HE1 . 52906 1 163 . 1 . 1 35 35 TRP C C 13 174.716 0.000 . 1 . . . . . 809 W C . 52906 1 164 . 1 . 1 35 35 TRP CA C 13 56.47 0.000 . 1 . . . . . 809 W CA . 52906 1 165 . 1 . 1 35 35 TRP CB C 13 31.32 0.000 . 1 . . . . . 809 W CB . 52906 1 166 . 1 . 1 35 35 TRP N N 15 120.191 0.000 . 1 . . . . . 809 W N . 52906 1 167 . 1 . 1 35 35 TRP NE1 N 15 130.291 0.000 . 1 . . . . . 809 W NE1 . 52906 1 168 . 1 . 1 36 36 GLN H H 1 8.893 0.000 . 1 . . . . . 810 Q H . 52906 1 169 . 1 . 1 36 36 GLN C C 13 175.967 0.000 . 1 . . . . . 810 Q C . 52906 1 170 . 1 . 1 36 36 GLN CA C 13 55.301 0.000 . 1 . . . . . 810 Q CA . 52906 1 171 . 1 . 1 36 36 GLN CB C 13 33.393 0.000 . 1 . . . . . 810 Q CB . 52906 1 172 . 1 . 1 36 36 GLN N N 15 118.729 0.000 . 1 . . . . . 810 Q N . 52906 1 173 . 1 . 1 37 37 HIS H H 1 9.131 0.000 . 1 . . . . . 811 H H . 52906 1 174 . 1 . 1 37 37 HIS C C 13 177.158 0.000 . 1 . . . . . 811 H C . 52906 1 175 . 1 . 1 37 37 HIS CA C 13 57.101 0.000 . 1 . . . . . 811 H CA . 52906 1 176 . 1 . 1 37 37 HIS CB C 13 29.98 0.000 . 1 . . . . . 811 H CB . 52906 1 177 . 1 . 1 37 37 HIS N N 15 121.817 0.000 . 1 . . . . . 811 H N . 52906 1 178 . 1 . 1 38 38 MET H H 1 9.077 0.000 . 1 . . . . . 812 M H . 52906 1 179 . 1 . 1 38 38 MET C C 13 178.547 0.000 . 1 . . . . . 812 M C . 52906 1 180 . 1 . 1 38 38 MET CA C 13 61.725 0.000 . 1 . . . . . 812 M CA . 52906 1 181 . 1 . 1 38 38 MET CB C 13 32.469 0.000 . 1 . . . . . 812 M CB . 52906 1 182 . 1 . 1 38 38 MET N N 15 123.654 0.000 . 1 . . . . . 812 M N . 52906 1 183 . 1 . 1 39 39 ALA H H 1 9.292 0.000 . 1 . . . . . 813 A H . 52906 1 184 . 1 . 1 39 39 ALA C C 13 181.215 0.000 . 1 . . . . . 813 A C . 52906 1 185 . 1 . 1 39 39 ALA CA C 13 55.328 0.000 . 1 . . . . . 813 A CA . 52906 1 186 . 1 . 1 39 39 ALA CB C 13 17.953 0.000 . 1 . . . . . 813 A CB . 52906 1 187 . 1 . 1 39 39 ALA N N 15 119.614 0.000 . 1 . . . . . 813 A N . 52906 1 188 . 1 . 1 40 40 CYS H H 1 7.014 0.000 . 1 . . . . . 814 C H . 52906 1 189 . 1 . 1 40 40 CYS C C 13 175.229 0.000 . 1 . . . . . 814 C C . 52906 1 190 . 1 . 1 40 40 CYS CA C 13 62.647 0.000 . 1 . . . . . 814 C CA . 52906 1 191 . 1 . 1 40 40 CYS CB C 13 29.007 0.000 . 1 . . . . . 814 C CB . 52906 1 192 . 1 . 1 40 40 CYS N N 15 118.728 0.000 . 1 . . . . . 814 C N . 52906 1 193 . 1 . 1 41 41 MET H H 1 7.111 0.000 . 1 . . . . . 815 M H . 52906 1 194 . 1 . 1 41 41 MET C C 13 177.259 0.000 . 1 . . . . . 815 M C . 52906 1 195 . 1 . 1 41 41 MET CA C 13 52.114 0.000 . 1 . . . . . 815 M CA . 52906 1 196 . 1 . 1 41 41 MET CB C 13 30.012 0.000 . 1 . . . . . 815 M CB . 52906 1 197 . 1 . 1 41 41 MET N N 15 110.534 0.000 . 1 . . . . . 815 M N . 52906 1 198 . 1 . 1 42 42 GLY H H 1 7.817 0.000 . 1 . . . . . 816 G H . 52906 1 199 . 1 . 1 42 42 GLY C C 13 173.407 0.000 . 1 . . . . . 816 G C . 52906 1 200 . 1 . 1 42 42 GLY CA C 13 46.073 0.000 . 1 . . . . . 816 G CA . 52906 1 201 . 1 . 1 42 42 GLY N N 15 106.989 0.000 . 1 . . . . . 816 G N . 52906 1 202 . 1 . 1 43 43 LEU H H 1 7.675 0.000 . 1 . . . . . 817 L H . 52906 1 203 . 1 . 1 43 43 LEU C C 13 175.788 0.000 . 1 . . . . . 817 L C . 52906 1 204 . 1 . 1 43 43 LEU CA C 13 53.395 0.000 . 1 . . . . . 817 L CA . 52906 1 205 . 1 . 1 43 43 LEU CB C 13 44.984 0.000 . 1 . . . . . 817 L CB . 52906 1 206 . 1 . 1 43 43 LEU N N 15 119.136 0.000 . 1 . . . . . 817 L N . 52906 1 207 . 1 . 1 44 44 THR H H 1 8.541 0.000 . 1 . . . . . 818 T H . 52906 1 208 . 1 . 1 44 44 THR C C 13 174.939 0.000 . 1 . . . . . 818 T C . 52906 1 209 . 1 . 1 44 44 THR CA C 13 60.194 0.000 . 1 . . . . . 818 T CA . 52906 1 210 . 1 . 1 44 44 THR CB C 13 72.24 0.000 . 1 . . . . . 818 T CB . 52906 1 211 . 1 . 1 44 44 THR N N 15 111.014 0.000 . 1 . . . . . 818 T N . 52906 1 212 . 1 . 1 45 45 LEU H H 1 8.33 0.000 . 1 . . . . . 819 L H . 52906 1 213 . 1 . 1 45 45 LEU C C 13 177.319 0.000 . 1 . . . . . 819 L C . 52906 1 214 . 1 . 1 45 45 LEU CA C 13 57.114 0.000 . 1 . . . . . 819 L CA . 52906 1 215 . 1 . 1 45 45 LEU CB C 13 41.96 0.000 . 1 . . . . . 819 L CB . 52906 1 216 . 1 . 1 45 45 LEU N N 15 119.578 0.000 . 1 . . . . . 819 L N . 52906 1 217 . 1 . 1 46 46 LYS H H 1 7.984 0.000 . 1 . . . . . 820 K H . 52906 1 218 . 1 . 1 46 46 LYS C C 13 176.741 0.000 . 1 . . . . . 820 K C . 52906 1 219 . 1 . 1 46 46 LYS CA C 13 55.994 0.000 . 1 . . . . . 820 K CA . 52906 1 220 . 1 . 1 46 46 LYS CB C 13 32.681 0.000 . 1 . . . . . 820 K CB . 52906 1 221 . 1 . 1 46 46 LYS N N 15 116.684 0.000 . 1 . . . . . 820 K N . 52906 1 222 . 1 . 1 47 47 SER H H 1 7.775 0.000 . 1 . . . . . 821 S H . 52906 1 223 . 1 . 1 47 47 SER C C 13 172.878 0.000 . 1 . . . . . 821 S C . 52906 1 224 . 1 . 1 47 47 SER CA C 13 59.775 0.000 . 1 . . . . . 821 S CA . 52906 1 225 . 1 . 1 47 47 SER CB C 13 63.771 0.000 . 1 . . . . . 821 S CB . 52906 1 226 . 1 . 1 47 47 SER N N 15 117.643 0.000 . 1 . . . . . 821 S N . 52906 1 227 . 1 . 1 48 48 ASN C C 13 176.217 0.000 . 1 . . . . . 822 N C . 52906 1 228 . 1 . 1 48 48 ASN CA C 13 53.333 0.000 . 1 . . . . . 822 N CA . 52906 1 229 . 1 . 1 48 48 ASN CB C 13 38.227 0.000 . 1 . . . . . 822 N CB . 52906 1 230 . 1 . 1 49 49 THR H H 1 8.569 0.000 . 1 . . . . . 823 T H . 52906 1 231 . 1 . 1 49 49 THR C C 13 174.793 0.000 . 1 . . . . . 823 T C . 52906 1 232 . 1 . 1 49 49 THR CA C 13 61.446 0.000 . 1 . . . . . 823 T CA . 52906 1 233 . 1 . 1 49 49 THR CB C 13 68.62 0.000 . 1 . . . . . 823 T CB . 52906 1 234 . 1 . 1 49 49 THR N N 15 116.849 0.000 . 1 . . . . . 823 T N . 52906 1 235 . 1 . 1 50 50 SER H H 1 8.096 0.000 . 1 . . . . . 824 S H . 52906 1 236 . 1 . 1 50 50 SER C C 13 174.707 0.000 . 1 . . . . . 824 S C . 52906 1 237 . 1 . 1 50 50 SER CA C 13 60.499 0.000 . 1 . . . . . 824 S CA . 52906 1 238 . 1 . 1 50 50 SER CB C 13 63.357 0.000 . 1 . . . . . 824 S CB . 52906 1 239 . 1 . 1 50 50 SER N N 15 119.062 0.000 . 1 . . . . . 824 S N . 52906 1 240 . 1 . 1 51 51 LYS H H 1 8.606 0.000 . 1 . . . . . 825 K H . 52906 1 241 . 1 . 1 51 51 LYS C C 13 175.644 0.000 . 1 . . . . . 825 K C . 52906 1 242 . 1 . 1 51 51 LYS CA C 13 55.739 0.000 . 1 . . . . . 825 K CA . 52906 1 243 . 1 . 1 51 51 LYS CB C 13 31.064 0.000 . 1 . . . . . 825 K CB . 52906 1 244 . 1 . 1 51 51 LYS N N 15 120.965 0.000 . 1 . . . . . 825 K N . 52906 1 245 . 1 . 1 52 52 TYR H H 1 7.649 0.000 . 1 . . . . . 826 Y H . 52906 1 246 . 1 . 1 52 52 TYR C C 13 174.344 0.000 . 1 . . . . . 826 Y C . 52906 1 247 . 1 . 1 52 52 TYR CA C 13 60.392 0.000 . 1 . . . . . 826 Y CA . 52906 1 248 . 1 . 1 52 52 TYR CB C 13 39.521 0.000 . 1 . . . . . 826 Y CB . 52906 1 249 . 1 . 1 52 52 TYR N N 15 122.303 0.000 . 1 . . . . . 826 Y N . 52906 1 250 . 1 . 1 53 53 LYS H H 1 6.81 0.000 . 1 . . . . . 827 K H . 52906 1 251 . 1 . 1 53 53 LYS C C 13 175.349 0.000 . 1 . . . . . 827 K C . 52906 1 252 . 1 . 1 53 53 LYS CA C 13 53.541 0.000 . 1 . . . . . 827 K CA . 52906 1 253 . 1 . 1 53 53 LYS CB C 13 39.465 0.000 . 1 . . . . . 827 K CB . 52906 1 254 . 1 . 1 53 53 LYS N N 15 125.528 0.000 . 1 . . . . . 827 K N . 52906 1 255 . 1 . 1 54 54 CYS H H 1 10.105 0.000 . 1 . . . . . 828 C H . 52906 1 256 . 1 . 1 54 54 CYS C C 13 173.321 0.000 . 1 . . . . . 828 C C . 52906 1 257 . 1 . 1 54 54 CYS CA C 13 58.872 0.000 . 1 . . . . . 828 C CA . 52906 1 258 . 1 . 1 54 54 CYS CB C 13 29.918 0.000 . 1 . . . . . 828 C CB . 52906 1 259 . 1 . 1 54 54 CYS N N 15 124.697 0.000 . 1 . . . . . 828 C N . 52906 1 260 . 1 . 1 55 55 GLU H H 1 10.296 0.000 . 1 . . . . . 829 E H . 52906 1 261 . 1 . 1 55 55 GLU C C 13 175.909 0.000 . 1 . . . . . 829 E C . 52906 1 262 . 1 . 1 55 55 GLU CA C 13 56.951 0.000 . 1 . . . . . 829 E CA . 52906 1 263 . 1 . 1 55 55 GLU CB C 13 27.462 0.000 . 1 . . . . . 829 E CB . 52906 1 264 . 1 . 1 55 55 GLU N N 15 121.908 0.000 . 1 . . . . . 829 E N . 52906 1 265 . 1 . 1 56 56 MET H H 1 8.592 0.000 . 1 . . . . . 830 M H . 52906 1 266 . 1 . 1 56 56 MET C C 13 177.61 0.000 . 1 . . . . . 830 M C . 52906 1 267 . 1 . 1 56 56 MET CA C 13 57.122 0.000 . 1 . . . . . 830 M CA . 52906 1 268 . 1 . 1 56 56 MET CB C 13 31.88 0.000 . 1 . . . . . 830 M CB . 52906 1 269 . 1 . 1 56 56 MET N N 15 123.146 0.000 . 1 . . . . . 830 M N . 52906 1 270 . 1 . 1 57 57 CYS H H 1 7.911 0.000 . 1 . . . . . 831 C H . 52906 1 271 . 1 . 1 57 57 CYS C C 13 175.524 0.000 . 1 . . . . . 831 C C . 52906 1 272 . 1 . 1 57 57 CYS CA C 13 63.604 0.000 . 1 . . . . . 831 C CA . 52906 1 273 . 1 . 1 57 57 CYS CB C 13 29.843 0.000 . 1 . . . . . 831 C CB . 52906 1 274 . 1 . 1 57 57 CYS N N 15 123.482 0.000 . 1 . . . . . 831 C N . 52906 1 275 . 1 . 1 58 58 LEU H H 1 8.081 0.000 . 1 . . . . . 832 L H . 52906 1 276 . 1 . 1 58 58 LEU C C 13 170.572 0.000 . 1 . . . . . 832 L C . 52906 1 277 . 1 . 1 58 58 LEU CA C 13 52.053 0.000 . 1 . . . . . 832 L CA . 52906 1 278 . 1 . 1 58 58 LEU CB C 13 43.293 0.000 . 1 . . . . . 832 L CB . 52906 1 279 . 1 . 1 58 58 LEU N N 15 121.667 0.000 . 1 . . . . . 832 L N . 52906 1 280 . 1 . 1 59 59 PRO C C 13 176.135 0.000 . 1 . . . . . 833 P C . 52906 1 281 . 1 . 1 59 59 PRO CA C 13 64.323 0.000 . 1 . . . . . 833 P CA . 52906 1 282 . 1 . 1 59 59 PRO CB C 13 32.104 0.000 . 1 . . . . . 833 P CB . 52906 1 283 . 1 . 1 60 60 ARG H H 1 7.43 0.000 . 1 . . . . . 834 R H . 52906 1 284 . 1 . 1 60 60 ARG C C 13 172.926 0.000 . 1 . . . . . 834 R C . 52906 1 285 . 1 . 1 60 60 ARG CA C 13 54.226 0.000 . 1 . . . . . 834 R CA . 52906 1 286 . 1 . 1 60 60 ARG CB C 13 30.257 0.000 . 1 . . . . . 834 R CB . 52906 1 287 . 1 . 1 60 60 ARG N N 15 118.125 0.000 . 1 . . . . . 834 R N . 52906 1 288 . 1 . 1 61 61 ARG H H 1 8.399 0.000 . 1 . . . . . 835 R H . 52906 1 289 . 1 . 1 61 61 ARG C C 13 176.052 0.000 . 1 . . . . . 835 R C . 52906 1 290 . 1 . 1 61 61 ARG CA C 13 55.827 0.000 . 1 . . . . . 835 R CA . 52906 1 291 . 1 . 1 61 61 ARG CB C 13 30.152 0.000 . 1 . . . . . 835 R CB . 52906 1 292 . 1 . 1 61 61 ARG N N 15 120.063 0.000 . 1 . . . . . 835 R N . 52906 1 293 . 1 . 1 62 62 LEU H H 1 8.851 0.000 . 1 . . . . . 836 L H . 52906 1 294 . 1 . 1 62 62 LEU C C 13 176.004 0.000 . 1 . . . . . 836 L C . 52906 1 295 . 1 . 1 62 62 LEU CA C 13 52.589 0.000 . 1 . . . . . 836 L CA . 52906 1 296 . 1 . 1 62 62 LEU CB C 13 41.512 0.000 . 1 . . . . . 836 L CB . 52906 1 297 . 1 . 1 62 62 LEU N N 15 128.563 0.000 . 1 . . . . . 836 L N . 52906 1 298 . 1 . 1 63 63 PRO C C 13 174.723 0.000 . 1 . . . . . 837 P C . 52906 1 299 . 1 . 1 63 63 PRO CA C 13 64.215 0.000 . 1 . . . . . 837 P CA . 52906 1 300 . 1 . 1 63 63 PRO CB C 13 32.132 0.000 . 1 . . . . . 837 P CB . 52906 1 301 . 1 . 1 64 64 VAL H H 1 6.751 0.000 . 1 . . . . . 838 V H . 52906 1 302 . 1 . 1 64 64 VAL C C 13 174.748 0.000 . 1 . . . . . 838 V C . 52906 1 303 . 1 . 1 64 64 VAL CA C 13 59.029 0.000 . 1 . . . . . 838 V CA . 52906 1 304 . 1 . 1 64 64 VAL CB C 13 35.271 0.000 . 1 . . . . . 838 V CB . 52906 1 305 . 1 . 1 64 64 VAL N N 15 113.041 0.000 . 1 . . . . . 838 V N . 52906 1 306 . 1 . 1 65 65 SER H H 1 8.826 0.000 . 1 . . . . . 839 S H . 52906 1 307 . 1 . 1 65 65 SER C C 13 174.163 0.000 . 1 . . . . . 839 S C . 52906 1 308 . 1 . 1 65 65 SER CA C 13 57.25 0.000 . 1 . . . . . 839 S CA . 52906 1 309 . 1 . 1 65 65 SER CB C 13 65.672 0.000 . 1 . . . . . 839 S CB . 52906 1 310 . 1 . 1 65 65 SER N N 15 120.187 0.000 . 1 . . . . . 839 S N . 52906 1 311 . 1 . 1 66 66 LYS H H 1 8.868 0.000 . 1 . . . . . 840 K H . 52906 1 312 . 1 . 1 66 66 LYS C C 13 177.684 0.000 . 1 . . . . . 840 K C . 52906 1 313 . 1 . 1 66 66 LYS CA C 13 60.667 0.000 . 1 . . . . . 840 K CA . 52906 1 314 . 1 . 1 66 66 LYS CB C 13 32.487 0.000 . 1 . . . . . 840 K CB . 52906 1 315 . 1 . 1 66 66 LYS N N 15 122.665 0.000 . 1 . . . . . 840 K N . 52906 1 316 . 1 . 1 67 67 ALA H H 1 8.265 0.000 . 1 . . . . . 841 A H . 52906 1 317 . 1 . 1 67 67 ALA C C 13 180.895 0.000 . 1 . . . . . 841 A C . 52906 1 318 . 1 . 1 67 67 ALA CA C 13 54.884 0.000 . 1 . . . . . 841 A CA . 52906 1 319 . 1 . 1 67 67 ALA CB C 13 18.583 0.000 . 1 . . . . . 841 A CB . 52906 1 320 . 1 . 1 67 67 ALA N N 15 118.853 0.000 . 1 . . . . . 841 A N . 52906 1 321 . 1 . 1 68 68 GLU H H 1 7.828 0.000 . 1 . . . . . 842 E H . 52906 1 322 . 1 . 1 68 68 GLU C C 13 178.721 0.000 . 1 . . . . . 842 E C . 52906 1 323 . 1 . 1 68 68 GLU CA C 13 58.837 0.000 . 1 . . . . . 842 E CA . 52906 1 324 . 1 . 1 68 68 GLU CB C 13 30.039 0.000 . 1 . . . . . 842 E CB . 52906 1 325 . 1 . 1 68 68 GLU N N 15 118.888 0.000 . 1 . . . . . 842 E N . 52906 1 326 . 1 . 1 69 69 ALA H H 1 8.871 0.000 . 1 . . . . . 843 A H . 52906 1 327 . 1 . 1 69 69 ALA C C 13 180.106 0.000 . 1 . . . . . 843 A C . 52906 1 328 . 1 . 1 69 69 ALA CA C 13 54.924 0.000 . 1 . . . . . 843 A CA . 52906 1 329 . 1 . 1 69 69 ALA CB C 13 17.772 0.000 . 1 . . . . . 843 A CB . 52906 1 330 . 1 . 1 69 69 ALA N N 15 124.667 0.000 . 1 . . . . . 843 A N . 52906 1 331 . 1 . 1 70 70 ALA H H 1 8.509 0.000 . 1 . . . . . 844 A H . 52906 1 332 . 1 . 1 70 70 ALA C C 13 179.159 0.000 . 1 . . . . . 844 A C . 52906 1 333 . 1 . 1 70 70 ALA CA C 13 55.385 0.000 . 1 . . . . . 844 A CA . 52906 1 334 . 1 . 1 70 70 ALA CB C 13 18.013 0.000 . 1 . . . . . 844 A CB . 52906 1 335 . 1 . 1 70 70 ALA N N 15 121.222 0.000 . 1 . . . . . 844 A N . 52906 1 336 . 1 . 1 71 71 ARG H H 1 7.804 0.000 . 1 . . . . . 845 R H . 52906 1 337 . 1 . 1 71 71 ARG C C 13 179.135 0.000 . 1 . . . . . 845 R C . 52906 1 338 . 1 . 1 71 71 ARG CA C 13 59.431 0.000 . 1 . . . . . 845 R CA . 52906 1 339 . 1 . 1 71 71 ARG CB C 13 30.413 0.000 . 1 . . . . . 845 R CB . 52906 1 340 . 1 . 1 71 71 ARG N N 15 118.002 0.000 . 1 . . . . . 845 R N . 52906 1 341 . 1 . 1 72 72 GLU H H 1 7.937 0.000 . 1 . . . . . 846 E H . 52906 1 342 . 1 . 1 72 72 GLU C C 13 178.45 0.000 . 1 . . . . . 846 E C . 52906 1 343 . 1 . 1 72 72 GLU CA C 13 58.361 0.000 . 1 . . . . . 846 E CA . 52906 1 344 . 1 . 1 72 72 GLU CB C 13 28.535 0.000 . 1 . . . . . 846 E CB . 52906 1 345 . 1 . 1 72 72 GLU N N 15 120.327 0.000 . 1 . . . . . 846 E N . 52906 1 346 . 1 . 1 73 73 GLN H H 1 8.068 0.000 . 1 . . . . . 847 Q H . 52906 1 347 . 1 . 1 73 73 GLN C C 13 174.874 0.000 . 1 . . . . . 847 Q C . 52906 1 348 . 1 . 1 73 73 GLN CA C 13 58.075 0.000 . 1 . . . . . 847 Q CA . 52906 1 349 . 1 . 1 73 73 GLN CB C 13 29.275 0.000 . 1 . . . . . 847 Q CB . 52906 1 350 . 1 . 1 73 73 GLN N N 15 117.277 0.000 . 1 . . . . . 847 Q N . 52906 1 351 . 1 . 1 74 74 GLU H H 1 8.27 0.000 . 1 . . . . . 848 E H . 52906 1 352 . 1 . 1 74 74 GLU C C 13 178.424 0.000 . 1 . . . . . 848 E C . 52906 1 353 . 1 . 1 74 74 GLU CA C 13 59.959 0.000 . 1 . . . . . 848 E CA . 52906 1 354 . 1 . 1 74 74 GLU CB C 13 29.255 0.000 . 1 . . . . . 848 E CB . 52906 1 355 . 1 . 1 74 74 GLU N N 15 118.853 0.000 . 1 . . . . . 848 E N . 52906 1 356 . 1 . 1 75 75 ARG H H 1 7.564 0.000 . 1 . . . . . 849 R H . 52906 1 357 . 1 . 1 75 75 ARG C C 13 179.366 0.000 . 1 . . . . . 849 R C . 52906 1 358 . 1 . 1 75 75 ARG CA C 13 60.011 0.000 . 1 . . . . . 849 R CA . 52906 1 359 . 1 . 1 75 75 ARG CB C 13 30.311 0.000 . 1 . . . . . 849 R CB . 52906 1 360 . 1 . 1 75 75 ARG N N 15 119.731 0.000 . 1 . . . . . 849 R N . 52906 1 361 . 1 . 1 76 76 ILE H H 1 8.199 0.000 . 1 . . . . . 850 I H . 52906 1 362 . 1 . 1 76 76 ILE C C 13 178.156 0.000 . 1 . . . . . 850 I C . 52906 1 363 . 1 . 1 76 76 ILE CA C 13 65.567 0.000 . 1 . . . . . 850 I CA . 52906 1 364 . 1 . 1 76 76 ILE CB C 13 38.583 0.000 . 1 . . . . . 850 I CB . 52906 1 365 . 1 . 1 76 76 ILE N N 15 122.251 0.000 . 1 . . . . . 850 I N . 52906 1 366 . 1 . 1 77 77 LEU H H 1 8.582 0.000 . 1 . . . . . 851 L H . 52906 1 367 . 1 . 1 77 77 LEU C C 13 179.118 0.000 . 1 . . . . . 851 L C . 52906 1 368 . 1 . 1 77 77 LEU CA C 13 57.992 0.000 . 1 . . . . . 851 L CA . 52906 1 369 . 1 . 1 77 77 LEU CB C 13 41.621 0.000 . 1 . . . . . 851 L CB . 52906 1 370 . 1 . 1 77 77 LEU N N 15 120.428 0.000 . 1 . . . . . 851 L N . 52906 1 371 . 1 . 1 78 78 ASN H H 1 8.144 0.000 . 1 . . . . . 852 N H . 52906 1 372 . 1 . 1 78 78 ASN C C 13 177.841 0.000 . 1 . . . . . 852 N C . 52906 1 373 . 1 . 1 78 78 ASN CA C 13 56.26 0.000 . 1 . . . . . 852 N CA . 52906 1 374 . 1 . 1 78 78 ASN CB C 13 38.243 0.000 . 1 . . . . . 852 N CB . 52906 1 375 . 1 . 1 78 78 ASN N N 15 117.401 0.000 . 1 . . . . . 852 N N . 52906 1 376 . 1 . 1 79 79 ARG H H 1 7.79 0.000 . 1 . . . . . 853 R H . 52906 1 377 . 1 . 1 79 79 ARG C C 13 178.888 0.000 . 1 . . . . . 853 R C . 52906 1 378 . 1 . 1 79 79 ARG CA C 13 59.208 0.000 . 1 . . . . . 853 R CA . 52906 1 379 . 1 . 1 79 79 ARG CB C 13 30.138 0.000 . 1 . . . . . 853 R CB . 52906 1 380 . 1 . 1 79 79 ARG N N 15 120.772 0.000 . 1 . . . . . 853 R N . 52906 1 381 . 1 . 1 80 80 LEU H H 1 8.328 0.000 . 1 . . . . . 854 L H . 52906 1 382 . 1 . 1 80 80 LEU C C 13 179.68 0.000 . 1 . . . . . 854 L C . 52906 1 383 . 1 . 1 80 80 LEU CA C 13 57.704 0.000 . 1 . . . . . 854 L CA . 52906 1 384 . 1 . 1 80 80 LEU CB C 13 41.946 0.000 . 1 . . . . . 854 L CB . 52906 1 385 . 1 . 1 80 80 LEU N N 15 121.095 0.000 . 1 . . . . . 854 L N . 52906 1 386 . 1 . 1 81 81 ARG H H 1 8.34 0.000 . 1 . . . . . 855 R H . 52906 1 387 . 1 . 1 81 81 ARG C C 13 178.095 0.000 . 1 . . . . . 855 R C . 52906 1 388 . 1 . 1 81 81 ARG CA C 13 58.519 0.000 . 1 . . . . . 855 R CA . 52906 1 389 . 1 . 1 81 81 ARG CB C 13 30.159 0.000 . 1 . . . . . 855 R CB . 52906 1 390 . 1 . 1 81 81 ARG N N 15 119.487 0.000 . 1 . . . . . 855 R N . 52906 1 391 . 1 . 1 82 82 ALA H H 1 7.728 0.000 . 1 . . . . . 856 A H . 52906 1 392 . 1 . 1 82 82 ALA C C 13 179.116 0.000 . 1 . . . . . 856 A C . 52906 1 393 . 1 . 1 82 82 ALA CA C 13 54.424 0.000 . 1 . . . . . 856 A CA . 52906 1 394 . 1 . 1 82 82 ALA CB C 13 18.602 0.000 . 1 . . . . . 856 A CB . 52906 1 395 . 1 . 1 82 82 ALA N N 15 121.939 0.000 . 1 . . . . . 856 A N . 52906 1 396 . 1 . 1 83 83 ALA H H 1 7.817 0.000 . 1 . . . . . 857 A H . 52906 1 397 . 1 . 1 83 83 ALA C C 13 178.541 0.000 . 1 . . . . . 857 A C . 52906 1 398 . 1 . 1 83 83 ALA CA C 13 53.831 0.000 . 1 . . . . . 857 A CA . 52906 1 399 . 1 . 1 83 83 ALA CB C 13 18.602 0.000 . 1 . . . . . 857 A CB . 52906 1 400 . 1 . 1 83 83 ALA N N 15 120.833 0.000 . 1 . . . . . 857 A N . 52906 1 401 . 1 . 1 84 84 ALA H H 1 7.771 0.000 . 1 . . . . . 858 A H . 52906 1 402 . 1 . 1 84 84 ALA C C 13 178.441 0.000 . 1 . . . . . 858 A C . 52906 1 403 . 1 . 1 84 84 ALA CA C 13 53.488 0.000 . 1 . . . . . 858 A CA . 52906 1 404 . 1 . 1 84 84 ALA CB C 13 18.819 0.000 . 1 . . . . . 858 A CB . 52906 1 405 . 1 . 1 84 84 ALA N N 15 121.035 0.000 . 1 . . . . . 858 A N . 52906 1 406 . 1 . 1 85 85 ARG H H 1 7.8 0.000 . 1 . . . . . 859 R H . 52906 1 407 . 1 . 1 85 85 ARG C C 13 176.639 0.000 . 1 . . . . . 859 R C . 52906 1 408 . 1 . 1 85 85 ARG CA C 13 57.27 0.000 . 1 . . . . . 859 R CA . 52906 1 409 . 1 . 1 85 85 ARG CB C 13 30.63 0.000 . 1 . . . . . 859 R CB . 52906 1 410 . 1 . 1 85 85 ARG N N 15 118.488 0.000 . 1 . . . . . 859 R N . 52906 1 411 . 1 . 1 86 86 LYS H H 1 7.919 0.000 . 1 . . . . . 860 K H . 52906 1 412 . 1 . 1 86 86 LYS C C 13 176.527 0.000 . 1 . . . . . 860 K C . 52906 1 413 . 1 . 1 86 86 LYS CA C 13 56.964 0.000 . 1 . . . . . 860 K CA . 52906 1 414 . 1 . 1 86 86 LYS CB C 13 32.904 0.000 . 1 . . . . . 860 K CB . 52906 1 415 . 1 . 1 86 86 LYS N N 15 120.79 0.000 . 1 . . . . . 860 K N . 52906 1 416 . 1 . 1 87 87 GLN H H 1 8.081 0.000 . 1 . . . . . 861 Q H . 52906 1 417 . 1 . 1 87 87 GLN C C 13 175.657 0.000 . 1 . . . . . 861 Q C . 52906 1 418 . 1 . 1 87 87 GLN CA C 13 56.139 0.000 . 1 . . . . . 861 Q CA . 52906 1 419 . 1 . 1 87 87 GLN CB C 13 29.61 0.000 . 1 . . . . . 861 Q CB . 52906 1 420 . 1 . 1 87 87 GLN N N 15 120.429 0.000 . 1 . . . . . 861 Q N . 52906 1 421 . 1 . 1 88 88 LYS H H 1 8.208 0.000 . 1 . . . . . 862 K H . 52906 1 422 . 1 . 1 88 88 LYS C C 13 176.1 0.000 . 1 . . . . . 862 K C . 52906 1 423 . 1 . 1 88 88 LYS CA C 13 56.433 0.000 . 1 . . . . . 862 K CA . 52906 1 424 . 1 . 1 88 88 LYS CB C 13 33.031 0.000 . 1 . . . . . 862 K CB . 52906 1 425 . 1 . 1 88 88 LYS N N 15 122.633 0.000 . 1 . . . . . 862 K N . 52906 1 426 . 1 . 1 89 89 ARG H H 1 8.31 0.000 . 1 . . . . . 863 R H . 52906 1 427 . 1 . 1 89 89 ARG C C 13 175.814 0.000 . 1 . . . . . 863 R C . 52906 1 428 . 1 . 1 89 89 ARG CA C 13 56.131 0.000 . 1 . . . . . 863 R CA . 52906 1 429 . 1 . 1 89 89 ARG CB C 13 31.045 0.000 . 1 . . . . . 863 R CB . 52906 1 430 . 1 . 1 89 89 ARG N N 15 122.658 0.000 . 1 . . . . . 863 R N . 52906 1 431 . 1 . 1 90 90 LYS H H 1 8.389 0.000 . 1 . . . . . 864 K H . 52906 1 432 . 1 . 1 90 90 LYS C C 13 175.999 0.000 . 1 . . . . . 864 K C . 52906 1 433 . 1 . 1 90 90 LYS CA C 13 56.578 0.000 . 1 . . . . . 864 K CA . 52906 1 434 . 1 . 1 90 90 LYS CB C 13 33.204 0.000 . 1 . . . . . 864 K CB . 52906 1 435 . 1 . 1 90 90 LYS N N 15 123.153 0.000 . 1 . . . . . 864 K N . 52906 1 436 . 1 . 1 91 91 SER H H 1 8.334 0.000 . 1 . . . . . 865 S H . 52906 1 437 . 1 . 1 91 91 SER C C 13 173.077 0.000 . 1 . . . . . 865 S C . 52906 1 438 . 1 . 1 91 91 SER CA C 13 58.502 0.000 . 1 . . . . . 865 S CA . 52906 1 439 . 1 . 1 91 91 SER CB C 13 63.975 0.000 . 1 . . . . . 865 S CB . 52906 1 440 . 1 . 1 91 91 SER N N 15 117.648 0.000 . 1 . . . . . 865 S N . 52906 1 441 . 1 . 1 92 92 GLU H H 1 7.957 0.000 . 1 . . . . . 866 E H . 52906 1 442 . 1 . 1 92 92 GLU C C 13 180.655 0.000 . 1 . . . . . 866 E C . 52906 1 443 . 1 . 1 92 92 GLU CA C 13 58.058 0.000 . 1 . . . . . 866 E CA . 52906 1 444 . 1 . 1 92 92 GLU CB C 13 31.166 0.000 . 1 . . . . . 866 E CB . 52906 1 445 . 1 . 1 92 92 GLU N N 15 127.701 0.000 . 1 . . . . . 866 E N . 52906 1 stop_ save_