data_53978 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53978 _Entry.Title ; PAD1 citrullinated histone H3(1-44) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2026-08-18 _Entry.Accession_date 2026-08-18 _Entry.Last_release_date 2026-08-18 _Entry.Original_release_date 2026-08-18 _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 'The data in this entry are for PAD1 citrullinated 13C/15N-labeled H3(1-44) histone tail peptide.' _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 Alex Kowalczyk . J. . 0000-0002-3438-9689 53978 2 Emma Morrison . A. . 0000-0001-6722-7961 53978 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53978 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 81 53978 '15N chemical shifts' 38 53978 '1H chemical shifts' 38 53978 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 . . 2026-11-03 . original BMRB . 53978 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 53979 'Histone H4(1-33) T30Y' 53978 BMRB 53980 'PAD1 citrullinated histone H4(1-33) T30Y' 53978 BMRB 53981 'Histone H2A(1-28) F25Y' 53978 BMRB 53982 'PAD1 citrullinated histone H2A(1-28) F25Y' 53978 BMRB 53983 'Histone H2B(1-39)' 53978 BMRB 53984 'PAD1 citrullinated histone H2B(1-39)' 53978 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53978 _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 ; Differential histone tail citrullination by PAD Enzymes observed via NMR spectroscopy ; _Citation.Status submitted _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _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 Alex Kowalczyk . J. . . 53978 1 2 Emma Morrison . A. . . 53978 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53978 _Assembly.ID 1 _Assembly.Name 'PAD1 citrullinated histone H3(1-44)' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _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 'single polypeptide chain' _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 'PAD1 citrullinated histone H3(1-44)' 1 $entity_1 . . yes 'intrinsically disordered' no no . . . 53978 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53978 _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 ; AXTKQTAXKSTGGKAPXKQL ATKAAXKSAPATGGVKKPHX YXPG ; _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 yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 44 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _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 ; X residues are arginines converted to citrullines (Cir) by PAD1. PDB link for the non-standard amino acid citrulline: https://www.rcsb.org/ligand/CIR. ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ALA . 53978 1 2 . CIR . 53978 1 3 . THR . 53978 1 4 . LYS . 53978 1 5 . GLN . 53978 1 6 . THR . 53978 1 7 . ALA . 53978 1 8 . CIR . 53978 1 9 . LYS . 53978 1 10 . SER . 53978 1 11 . THR . 53978 1 12 . GLY . 53978 1 13 . GLY . 53978 1 14 . LYS . 53978 1 15 . ALA . 53978 1 16 . PRO . 53978 1 17 . CIR . 53978 1 18 . LYS . 53978 1 19 . GLN . 53978 1 20 . LEU . 53978 1 21 . ALA . 53978 1 22 . THR . 53978 1 23 . LYS . 53978 1 24 . ALA . 53978 1 25 . ALA . 53978 1 26 . CIR . 53978 1 27 . LYS . 53978 1 28 . SER . 53978 1 29 . ALA . 53978 1 30 . PRO . 53978 1 31 . ALA . 53978 1 32 . THR . 53978 1 33 . GLY . 53978 1 34 . GLY . 53978 1 35 . VAL . 53978 1 36 . LYS . 53978 1 37 . LYS . 53978 1 38 . PRO . 53978 1 39 . HIS . 53978 1 40 . CIR . 53978 1 41 . TYR . 53978 1 42 . CIR . 53978 1 43 . PRO . 53978 1 44 . GLY . 53978 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 53978 1 . CIR 2 2 53978 1 . THR 3 3 53978 1 . LYS 4 4 53978 1 . GLN 5 5 53978 1 . THR 6 6 53978 1 . ALA 7 7 53978 1 . CIR 8 8 53978 1 . LYS 9 9 53978 1 . SER 10 10 53978 1 . THR 11 11 53978 1 . GLY 12 12 53978 1 . GLY 13 13 53978 1 . LYS 14 14 53978 1 . ALA 15 15 53978 1 . PRO 16 16 53978 1 . CIR 17 17 53978 1 . LYS 18 18 53978 1 . GLN 19 19 53978 1 . LEU 20 20 53978 1 . ALA 21 21 53978 1 . THR 22 22 53978 1 . LYS 23 23 53978 1 . ALA 24 24 53978 1 . ALA 25 25 53978 1 . CIR 26 26 53978 1 . LYS 27 27 53978 1 . SER 28 28 53978 1 . ALA 29 29 53978 1 . PRO 30 30 53978 1 . ALA 31 31 53978 1 . THR 32 32 53978 1 . GLY 33 33 53978 1 . GLY 34 34 53978 1 . VAL 35 35 53978 1 . LYS 36 36 53978 1 . LYS 37 37 53978 1 . PRO 38 38 53978 1 . HIS 39 39 53978 1 . CIR 40 40 53978 1 . TYR 41 41 53978 1 . CIR 42 42 53978 1 . PRO 43 43 53978 1 . GLY 44 44 53978 1 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 53978 _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 . . . . . . . . . . . . . 53978 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 53978 _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' . . . Escherichia coli . . . plasmid . . pET3a . . ; Initially expressed as the unmodified 13C/15N-labeled H3(1-44). The sample was then enzymatically modified by PAD1 after initial NMR experiments were conducted on the unmodified form. ; 53978 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CIR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CIR _Chem_comp.Entry_ID 53978 _Chem_comp.ID CIR _Chem_comp.Provenance PDB _Chem_comp.Name CITRULLINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code CIR _Chem_comp.PDB_code CIR _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 R _Chem_comp.Three_letter_code CIR _Chem_comp.Number_atoms_all 25 _Chem_comp.Number_atoms_nh 12 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 _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 ARG _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 'C6 H13 N3 O3' _Chem_comp.Formula_weight 175.186 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1KOD _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 C(CC(C(=O)O)N)CNC(=O)N SMILES 'OpenEye OEToolkits' 1.7.0 53978 CIR C(C[C@@H](C(=O)O)N)CNC(=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 53978 CIR InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 InChI InChI 1.03 53978 CIR N[C@@H](CCCNC(N)=O)C(O)=O SMILES_CANONICAL CACTVS 3.370 53978 CIR N[CH](CCCNC(N)=O)C(O)=O SMILES CACTVS 3.370 53978 CIR O=C(O)C(N)CCCNC(=O)N SMILES ACDLabs 12.01 53978 CIR RHGKLRLOHDJJDR-BYPYZUCNSA-N InChIKey InChI 1.03 53978 CIR 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)-5-(aminocarbonylamino)-2-azanyl-pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 53978 CIR N~5~-carbamoyl-L-ornithine 'SYSTEMATIC NAME' ACDLabs 12.01 53978 CIR 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 C1 C1 C1 C1 . C . . N 0 . . . 1 N N . . . . 1.787 . 4.103 . 36.211 . 3.505 0.297 -0.037 1 . 53978 CIR O1 O1 O1 O1 . O . . N 0 . . . 1 N N . . . . 1.108 . 3.115 . 36.448 . 4.165 -0.036 0.919 2 . 53978 CIR O2 O2 O2 O2 . O . . N 0 . . . 1 N Y . . . . 2.914 . 4.278 . 36.657 . 3.886 1.346 -0.783 3 . 53978 CIR C2 C2 C2 C2 . C . . S 0 . . . 1 N N . . . . 1.187 . 5.188 . 35.295 . 2.258 -0.469 -0.396 4 . 53978 CIR N2 N2 N2 N2 . N . . N 0 . . . 1 N N . . . . 1.457 . 6.536 . 35.882 . 2.308 -1.801 0.221 5 . 53978 CIR C3 C3 C3 C3 . C . . N 0 . . . 1 N N . . . . 1.802 . 5.110 . 33.878 . 1.030 0.286 0.119 6 . 53978 CIR C4 C4 C4 C4 . C . . N 0 . . . 1 N N . . . . 2.366 . 3.720 . 33.614 . -0.240 -0.426 -0.352 7 . 53978 CIR C5 C5 C5 C5 . C . . N 0 . . . 1 N N . . . . 1.224 . 2.732 . 33.387 . -1.467 0.329 0.162 8 . 53978 CIR N6 N6 N6 N6 . N . . N 0 . . . 1 N N . . . . 1.736 . 1.341 . 33.591 . -2.684 -0.352 -0.289 9 . 53978 CIR C7 C7 C7 C7 . C . . N 0 . . . 1 N N . . . . 0.948 . 0.312 . 33.429 . -3.894 0.137 0.047 10 . 53978 CIR O7 O7 O7 O7 . O . . N 0 . . . 1 N N . . . . 0.826 . -0.531 . 34.315 . -3.976 1.143 0.724 11 . 53978 CIR N8 N8 N8 N8 . N . . N 0 . . . 1 N N . . . . 0.295 . 0.166 . 32.313 . -5.012 -0.490 -0.368 12 . 53978 CIR HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 N N . . . . 3.159 . 3.538 . 37.200 . 4.695 1.804 -0.516 13 . 53978 CIR H2 H2 H2 H2 . H . . N 0 . . . 1 N N . . . . 0.102 . 5.023 . 35.216 . 2.194 -0.572 -1.479 14 . 53978 CIR HN21 HN21 HN21 HN21 . H . . N 0 . . . 0 N Y . . . . 1.069 . 7.242 . 35.290 . 2.367 -1.733 1.226 15 . 53978 CIR HN22 HN22 HN22 HN22 . H . . N 0 . . . 0 N N . . . . 1.039 . 6.595 . 36.788 . 1.513 -2.358 -0.057 16 . 53978 CIR H31 H31 H31 H31 . H . . N 0 . . . 1 N N . . . . 1.021 . 5.329 . 33.134 . 1.050 0.311 1.208 17 . 53978 CIR H32 H32 H32 H32 . H . . N 0 . . . 1 N N . . . . 2.613 . 5.849 . 33.797 . 1.041 1.304 -0.269 18 . 53978 CIR H41 H41 H41 H41 . H . . N 0 . . . 1 N N . . . . 3.005 . 3.750 . 32.719 . -0.259 -0.452 -1.442 19 . 53978 CIR H42 H42 H42 H42 . H . . N 0 . . . 1 N N . . . . 2.960 . 3.397 . 34.481 . -0.251 -1.444 0.035 20 . 53978 CIR H51 H51 H51 H51 . H . . N 0 . . . 1 N N . . . . 0.412 . 2.935 . 34.101 . -1.448 0.354 1.251 21 . 53978 CIR H52 H52 H52 H52 . H . . N 0 . . . 1 N N . . . . 0.842 . 2.838 . 32.361 . -1.457 1.347 -0.226 22 . 53978 CIR HN6 HN6 HN6 HN6 . H . . N 0 . . . 1 N N . . . . 2.690 . 1.198 . 33.854 . -2.618 -1.156 -0.829 23 . 53978 CIR HN81 HN81 HN81 HN81 . H . . N 0 . . . 0 N N . . . . -0.300 . -0.627 . 32.182 . -4.947 -1.293 -0.908 24 . 53978 CIR HN82 HN82 HN82 HN82 . H . . N 0 . . . 0 N Y . . . . 0.388 . 0.847 . 31.586 . -5.884 -0.138 -0.126 25 . 53978 CIR 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 . DOUB C1 O1 N N 1 . 53978 CIR 2 . SING C1 O2 N N 2 . 53978 CIR 3 . SING C1 C2 N N 3 . 53978 CIR 4 . SING O2 HO2 N N 4 . 53978 CIR 5 . SING C2 N2 N N 5 . 53978 CIR 6 . SING C2 C3 N N 6 . 53978 CIR 7 . SING C2 H2 N N 7 . 53978 CIR 8 . SING N2 HN21 N N 8 . 53978 CIR 9 . SING N2 HN22 N N 9 . 53978 CIR 10 . SING C3 C4 N N 10 . 53978 CIR 11 . SING C3 H31 N N 11 . 53978 CIR 12 . SING C3 H32 N N 12 . 53978 CIR 13 . SING C4 C5 N N 13 . 53978 CIR 14 . SING C4 H41 N N 14 . 53978 CIR 15 . SING C4 H42 N N 15 . 53978 CIR 16 . SING C5 N6 N N 16 . 53978 CIR 17 . SING C5 H51 N N 17 . 53978 CIR 18 . SING C5 H52 N N 18 . 53978 CIR 19 . SING N6 C7 N N 19 . 53978 CIR 20 . SING N6 HN6 N N 20 . 53978 CIR 21 . DOUB C7 O7 N N 21 . 53978 CIR 22 . SING C7 N8 N N 22 . 53978 CIR 23 . SING N8 HN81 N N 23 . 53978 CIR 24 . SING N8 HN82 N N 24 . 53978 CIR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53978 _Sample.ID 1 _Sample.Name 'PAD1 citrullinated 13C/15N histone H3(1-44)' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'PAD1 citrullinated histone H3(1-44)' '[U-13C; U-15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 53978 1 2 MOPS 'natural abundance' . . . . . . 20 . . mM . . . . 53978 1 3 NaOH 'natural abundance' . . . . . . 7 . . mM . . . . 53978 1 4 EDTA 'natural abundance' . . . . . . 0.1 . . mM . . . . 53978 1 5 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 53978 1 6 KCl 'natural abundance' . . . . . . 100 . . mM . . . . 53978 1 7 CaCl2 'natural abundance' . . . . . . 2 . . mM . . . . 53978 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 53978 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'standard conditions' _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 pH 7 . pH 53978 1 temperature 283 . K 53978 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53978 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 53978 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53978 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 53978 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 53978 _Software.ID 3 _Software.Type . _Software.Name ANALYSIS _Software.Version 2.5.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53978 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 53978 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'AVANCE III HD 600' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 53978 _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 . . . . . . . . . . . . . . . . . 53978 1 2 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53978 1 3 '3D CBCA(CO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53978 1 4 '3D HNCA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53978 1 stop_ save_ save_computing_platform_1 _Computing_platform.Sf_category computing_platform _Computing_platform.Sf_framecode computing_platform_1 _Computing_platform.Entry_ID 53978 _Computing_platform.ID 1 _Computing_platform.Name NMRbox _Computing_platform.Reference_ID . _Computing_platform.Site . _Computing_platform.Site_reference_ID . _Computing_platform.Details 'processing and analyzing' 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 53978 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'chemical shift reference' _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 water protons . . . . ppm 4.916 internal indirect . . . . . . 53978 1 H 1 water protons . . . . ppm 4.916 internal direct 1 . . . . . 53978 1 N 15 water protons . . . . ppm 4.916 internal indirect . . . . . . 53978 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 53978 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'PAD1 citrullinated histone H3(1-44)' _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' . . . 53978 1 2 '3D HNCACB' . . . 53978 1 3 '3D CBCA(CO)NH' . . . 53978 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 1 $software_1 . . 53978 1 2 $software_2 . . 53978 1 3 $software_3 . . 53978 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 CIR CA C 13 56.374 0.041 . 1 . . . . . 2 CIR CA . 53978 1 2 . 1 . 1 2 2 CIR CB C 13 30.869 0.025 . 1 . . . . . 2 CIR CB . 53978 1 3 . 1 . 1 3 3 THR H H 1 8.411 0.000 . 1 . . . . . 3 THR H . 53978 1 4 . 1 . 1 3 3 THR CA C 13 61.953 0.078 . 1 . . . . . 3 THR CA . 53978 1 5 . 1 . 1 3 3 THR CB C 13 69.914 0.040 . 1 . . . . . 3 THR CB . 53978 1 6 . 1 . 1 3 3 THR N N 15 117.335 0.015 . 1 . . . . . 3 THR N . 53978 1 7 . 1 . 1 4 4 LYS H H 1 8.537 0.000 . 1 . . . . . 4 LYS H . 53978 1 8 . 1 . 1 4 4 LYS CA C 13 56.520 0.038 . 1 . . . . . 4 LYS CA . 53978 1 9 . 1 . 1 4 4 LYS CB C 13 32.899 0.041 . 1 . . . . . 4 LYS CB . 53978 1 10 . 1 . 1 4 4 LYS N N 15 124.652 0.017 . 1 . . . . . 4 LYS N . 53978 1 11 . 1 . 1 5 5 GLN H H 1 8.588 0.000 . 1 . . . . . 5 GLN H . 53978 1 12 . 1 . 1 5 5 GLN CA C 13 56.011 0.119 . 1 . . . . . 5 GLN CA . 53978 1 13 . 1 . 1 5 5 GLN CB C 13 29.471 0.026 . 1 . . . . . 5 GLN CB . 53978 1 14 . 1 . 1 5 5 GLN N N 15 122.687 0.008 . 1 . . . . . 5 GLN N . 53978 1 15 . 1 . 1 6 6 THR H H 1 8.331 0.001 . 1 . . . . . 6 THR H . 53978 1 16 . 1 . 1 6 6 THR CA C 13 62.039 0.051 . 1 . . . . . 6 THR CA . 53978 1 17 . 1 . 1 6 6 THR CB C 13 69.823 0.069 . 1 . . . . . 6 THR CB . 53978 1 18 . 1 . 1 6 6 THR N N 15 116.863 0.024 . 1 . . . . . 6 THR N . 53978 1 19 . 1 . 1 7 7 ALA H H 1 8.431 0.001 . 1 . . . . . 7 ALA H . 53978 1 20 . 1 . 1 7 7 ALA CA C 13 52.505 0.039 . 1 . . . . . 7 ALA CA . 53978 1 21 . 1 . 1 7 7 ALA CB C 13 19.219 0.035 . 1 . . . . . 7 ALA CB . 53978 1 22 . 1 . 1 7 7 ALA N N 15 127.078 0.007 . 1 . . . . . 7 ALA N . 53978 1 23 . 1 . 1 8 8 CIR H H 1 8.373 0.000 . 1 . . . . . 8 CIR H . 53978 1 24 . 1 . 1 8 8 CIR CA C 13 56.657 0.194 . 1 . . . . . 8 CIR CA . 53978 1 25 . 1 . 1 8 8 CIR CB C 13 30.908 0.016 . 1 . . . . . 8 CIR CB . 53978 1 26 . 1 . 1 8 8 CIR N N 15 121.641 0.009 . 1 . . . . . 8 CIR N . 53978 1 27 . 1 . 1 9 9 LYS H H 1 8.465 0.000 . 1 . . . . . 9 LYS H . 53978 1 28 . 1 . 1 9 9 LYS CA C 13 56.260 0.079 . 1 . . . . . 9 LYS CA . 53978 1 29 . 1 . 1 9 9 LYS CB C 13 32.968 0.067 . 1 . . . . . 9 LYS CB . 53978 1 30 . 1 . 1 9 9 LYS N N 15 123.355 0.000 . 1 . . . . . 9 LYS N . 53978 1 31 . 1 . 1 10 10 SER H H 1 8.493 0.001 . 1 . . . . . 10 SER H . 53978 1 32 . 1 . 1 10 10 SER CA C 13 58.218 0.063 . 1 . . . . . 10 SER CA . 53978 1 33 . 1 . 1 10 10 SER CB C 13 63.854 0.027 . 1 . . . . . 10 SER CB . 53978 1 34 . 1 . 1 10 10 SER N N 15 117.677 0.005 . 1 . . . . . 10 SER N . 53978 1 35 . 1 . 1 11 11 THR H H 1 8.352 0.001 . 1 . . . . . 11 THR H . 53978 1 36 . 1 . 1 11 11 THR CA C 13 61.907 0.102 . 1 . . . . . 11 THR CA . 53978 1 37 . 1 . 1 11 11 THR CB C 13 69.785 0.023 . 1 . . . . . 11 THR CB . 53978 1 38 . 1 . 1 11 11 THR N N 15 115.628 0.047 . 1 . . . . . 11 THR N . 53978 1 39 . 1 . 1 12 12 GLY H H 1 8.487 0.000 . 1 . . . . . 12 GLY H . 53978 1 40 . 1 . 1 12 12 GLY CA C 13 45.325 0.034 . 1 . . . . . 12 GLY CA . 53978 1 41 . 1 . 1 12 12 GLY N N 15 111.138 0.011 . 1 . . . . . 12 GLY N . 53978 1 42 . 1 . 1 13 13 GLY H H 1 8.343 0.000 . 1 . . . . . 13 GLY H . 53978 1 43 . 1 . 1 13 13 GLY CA C 13 45.063 0.082 . 1 . . . . . 13 GLY CA . 53978 1 44 . 1 . 1 13 13 GLY N N 15 108.937 0.000 . 1 . . . . . 13 GLY N . 53978 1 45 . 1 . 1 14 14 LYS H H 1 8.228 0.000 . 1 . . . . . 14 LYS H . 53978 1 46 . 1 . 1 14 14 LYS CA C 13 55.976 0.106 . 1 . . . . . 14 LYS CA . 53978 1 47 . 1 . 1 14 14 LYS CB C 13 33.220 0.031 . 1 . . . . . 14 LYS CB . 53978 1 48 . 1 . 1 14 14 LYS N N 15 120.959 0.008 . 1 . . . . . 14 LYS N . 53978 1 49 . 1 . 1 15 15 ALA H H 1 8.467 0.001 . 1 . . . . . 15 ALA H . 53978 1 50 . 1 . 1 15 15 ALA CA C 13 50.673 0.057 . 1 . . . . . 15 ALA CA . 53978 1 51 . 1 . 1 15 15 ALA CB C 13 17.928 0.000 . 1 . . . . . 15 ALA CB . 53978 1 52 . 1 . 1 15 15 ALA N N 15 127.431 0.018 . 1 . . . . . 15 ALA N . 53978 1 53 . 1 . 1 16 16 PRO CA C 13 62.819 0.033 . 1 . . . . . 16 PRO CA . 53978 1 54 . 1 . 1 16 16 PRO CB C 13 32.106 0.004 . 1 . . . . . 16 PRO CB . 53978 1 55 . 1 . 1 17 17 CIR H H 1 8.475 0.001 . 1 . . . . . 17 CIR H . 53978 1 56 . 1 . 1 17 17 CIR CA C 13 56.669 0.181 . 1 . . . . . 17 CIR CA . 53978 1 57 . 1 . 1 17 17 CIR CB C 13 30.931 0.044 . 1 . . . . . 17 CIR CB . 53978 1 58 . 1 . 1 17 17 CIR N N 15 122.353 0.006 . 1 . . . . . 17 CIR N . 53978 1 59 . 1 . 1 18 18 LYS H H 1 8.447 0.000 . 1 . . . . . 18 LYS H . 53978 1 60 . 1 . 1 18 18 LYS CA C 13 56.362 0.153 . 1 . . . . . 18 LYS CA . 53978 1 61 . 1 . 1 18 18 LYS CB C 13 32.885 0.021 . 1 . . . . . 18 LYS CB . 53978 1 62 . 1 . 1 18 18 LYS N N 15 123.176 0.000 . 1 . . . . . 18 LYS N . 53978 1 63 . 1 . 1 19 19 GLN H H 1 8.495 0.001 . 1 . . . . . 19 GLN H . 53978 1 64 . 1 . 1 19 19 GLN CA C 13 55.765 0.078 . 1 . . . . . 19 GLN CA . 53978 1 65 . 1 . 1 19 19 GLN CB C 13 29.474 0.018 . 1 . . . . . 19 GLN CB . 53978 1 66 . 1 . 1 19 19 GLN N N 15 122.437 0.013 . 1 . . . . . 19 GLN N . 53978 1 67 . 1 . 1 20 20 LEU H H 1 8.424 0.000 . 1 . . . . . 20 LEU H . 53978 1 68 . 1 . 1 20 20 LEU CA C 13 54.998 0.055 . 1 . . . . . 20 LEU CA . 53978 1 69 . 1 . 1 20 20 LEU CB C 13 42.401 0.002 . 1 . . . . . 20 LEU CB . 53978 1 70 . 1 . 1 20 20 LEU N N 15 124.559 0.027 . 1 . . . . . 20 LEU N . 53978 1 71 . 1 . 1 21 21 ALA H H 1 8.437 0.001 . 1 . . . . . 21 ALA H . 53978 1 72 . 1 . 1 21 21 ALA CA C 13 52.590 0.067 . 1 . . . . . 21 ALA CA . 53978 1 73 . 1 . 1 21 21 ALA CB C 13 19.168 0.030 . 1 . . . . . 21 ALA CB . 53978 1 74 . 1 . 1 21 21 ALA N N 15 125.454 0.020 . 1 . . . . . 21 ALA N . 53978 1 75 . 1 . 1 22 22 THR H H 1 8.163 0.000 . 1 . . . . . 22 THR H . 53978 1 76 . 1 . 1 22 22 THR CA C 13 61.975 0.071 . 1 . . . . . 22 THR CA . 53978 1 77 . 1 . 1 22 22 THR CB C 13 69.825 0.009 . 1 . . . . . 22 THR CB . 53978 1 78 . 1 . 1 22 22 THR N N 15 114.300 0.011 . 1 . . . . . 22 THR N . 53978 1 79 . 1 . 1 23 23 LYS H H 1 8.394 0.001 . 1 . . . . . 23 LYS H . 53978 1 80 . 1 . 1 23 23 LYS CA C 13 56.525 0.059 . 1 . . . . . 23 LYS CA . 53978 1 81 . 1 . 1 23 23 LYS CB C 13 32.940 0.013 . 1 . . . . . 23 LYS CB . 53978 1 82 . 1 . 1 23 23 LYS N N 15 124.181 0.009 . 1 . . . . . 23 LYS N . 53978 1 83 . 1 . 1 24 24 ALA H H 1 8.372 0.001 . 1 . . . . . 24 ALA H . 53978 1 84 . 1 . 1 24 24 ALA CA C 13 52.685 0.088 . 1 . . . . . 24 ALA CA . 53978 1 85 . 1 . 1 24 24 ALA CB C 13 19.107 0.180 . 1 . . . . . 24 ALA CB . 53978 1 86 . 1 . 1 24 24 ALA N N 15 125.734 0.015 . 1 . . . . . 24 ALA N . 53978 1 87 . 1 . 1 25 25 ALA H H 1 8.326 0.000 . 1 . . . . . 25 ALA H . 53978 1 88 . 1 . 1 25 25 ALA CA C 13 52.333 0.054 . 1 . . . . . 25 ALA CA . 53978 1 89 . 1 . 1 25 25 ALA CB C 13 19.175 0.053 . 1 . . . . . 25 ALA CB . 53978 1 90 . 1 . 1 25 25 ALA N N 15 123.839 0.017 . 1 . . . . . 25 ALA N . 53978 1 91 . 1 . 1 26 26 CIR H H 1 8.304 0.000 . 1 . . . . . 26 CIR H . 53978 1 92 . 1 . 1 26 26 CIR CA C 13 56.671 0.180 . 1 . . . . . 26 CIR CA . 53978 1 93 . 1 . 1 26 26 CIR CB C 13 30.927 0.019 . 1 . . . . . 26 CIR CB . 53978 1 94 . 1 . 1 26 26 CIR N N 15 121.291 0.009 . 1 . . . . . 26 CIR N . 53978 1 95 . 1 . 1 27 27 LYS H H 1 8.449 0.000 . 1 . . . . . 27 LYS H . 53978 1 96 . 1 . 1 27 27 LYS CA C 13 56.245 0.071 . 1 . . . . . 27 LYS CA . 53978 1 97 . 1 . 1 27 27 LYS CB C 13 32.937 0.047 . 1 . . . . . 27 LYS CB . 53978 1 98 . 1 . 1 27 27 LYS N N 15 123.366 0.006 . 1 . . . . . 27 LYS N . 53978 1 99 . 1 . 1 28 28 SER H H 1 8.325 0.001 . 1 . . . . . 28 SER H . 53978 1 100 . 1 . 1 28 28 SER CA C 13 58.133 0.066 . 1 . . . . . 28 SER CA . 53978 1 101 . 1 . 1 28 28 SER CB C 13 63.958 0.013 . 1 . . . . . 28 SER CB . 53978 1 102 . 1 . 1 28 28 SER N N 15 117.466 0.023 . 1 . . . . . 28 SER N . 53978 1 103 . 1 . 1 29 29 ALA H H 1 8.420 0.001 . 1 . . . . . 29 ALA H . 53978 1 104 . 1 . 1 29 29 ALA CA C 13 50.677 0.059 . 1 . . . . . 29 ALA CA . 53978 1 105 . 1 . 1 29 29 ALA CB C 13 17.991 0.000 . 1 . . . . . 29 ALA CB . 53978 1 106 . 1 . 1 29 29 ALA N N 15 127.327 0.009 . 1 . . . . . 29 ALA N . 53978 1 107 . 1 . 1 30 30 PRO CA C 13 62.998 0.029 . 1 . . . . . 30 PRO CA . 53978 1 108 . 1 . 1 30 30 PRO CB C 13 32.044 0.005 . 1 . . . . . 30 PRO CB . 53978 1 109 . 1 . 1 31 31 ALA H H 1 8.591 0.000 . 1 . . . . . 31 ALA H . 53978 1 110 . 1 . 1 31 31 ALA CA C 13 52.579 0.062 . 1 . . . . . 31 ALA CA . 53978 1 111 . 1 . 1 31 31 ALA CB C 13 19.124 0.014 . 1 . . . . . 31 ALA CB . 53978 1 112 . 1 . 1 31 31 ALA N N 15 125.019 0.013 . 1 . . . . . 31 ALA N . 53978 1 113 . 1 . 1 32 32 THR H H 1 8.235 0.000 . 1 . . . . . 32 THR H . 53978 1 114 . 1 . 1 32 32 THR CA C 13 61.876 0.108 . 1 . . . . . 32 THR CA . 53978 1 115 . 1 . 1 32 32 THR CB C 13 69.810 0.032 . 1 . . . . . 32 THR CB . 53978 1 116 . 1 . 1 32 32 THR N N 15 113.254 0.011 . 1 . . . . . 32 THR N . 53978 1 117 . 1 . 1 33 33 GLY H H 1 8.484 0.001 . 1 . . . . . 33 GLY H . 53978 1 118 . 1 . 1 33 33 GLY CA C 13 45.304 0.043 . 1 . . . . . 33 GLY CA . 53978 1 119 . 1 . 1 33 33 GLY N N 15 111.148 0.002 . 1 . . . . . 33 GLY N . 53978 1 120 . 1 . 1 34 34 GLY H H 1 8.341 0.000 . 1 . . . . . 34 GLY H . 53978 1 121 . 1 . 1 34 34 GLY CA C 13 45.020 0.063 . 1 . . . . . 34 GLY CA . 53978 1 122 . 1 . 1 34 34 GLY N N 15 108.930 0.000 . 1 . . . . . 34 GLY N . 53978 1 123 . 1 . 1 35 35 VAL H H 1 8.108 0.000 . 1 . . . . . 35 VAL H . 53978 1 124 . 1 . 1 35 35 VAL CA C 13 62.292 0.037 . 1 . . . . . 35 VAL CA . 53978 1 125 . 1 . 1 35 35 VAL CB C 13 32.558 0.128 . 1 . . . . . 35 VAL CB . 53978 1 126 . 1 . 1 35 35 VAL N N 15 119.832 0.007 . 1 . . . . . 35 VAL N . 53978 1 127 . 1 . 1 36 36 LYS H H 1 8.526 0.000 . 1 . . . . . 36 LYS H . 53978 1 128 . 1 . 1 36 36 LYS CA C 13 56.150 0.054 . 1 . . . . . 36 LYS CA . 53978 1 129 . 1 . 1 36 36 LYS CB C 13 32.978 0.165 . 1 . . . . . 36 LYS CB . 53978 1 130 . 1 . 1 36 36 LYS N N 15 126.386 0.030 . 1 . . . . . 36 LYS N . 53978 1 131 . 1 . 1 37 37 LYS H H 1 8.476 0.000 . 1 . . . . . 37 LYS H . 53978 1 132 . 1 . 1 37 37 LYS CA C 13 56.564 0.003 . 1 . . . . . 37 LYS CA . 53978 1 133 . 1 . 1 37 37 LYS CB C 13 32.378 0.000 . 1 . . . . . 37 LYS CB . 53978 1 134 . 1 . 1 37 37 LYS N N 15 124.865 0.007 . 1 . . . . . 37 LYS N . 53978 1 135 . 1 . 1 38 38 PRO CA C 13 63.164 0.060 . 1 . . . . . 38 PRO CA . 53978 1 136 . 1 . 1 38 38 PRO CB C 13 32.119 0.037 . 1 . . . . . 38 PRO CB . 53978 1 137 . 1 . 1 39 39 HIS H H 1 8.455 0.000 . 1 . . . . . 39 HIS H . 53978 1 138 . 1 . 1 39 39 HIS CA C 13 56.380 0.039 . 1 . . . . . 39 HIS CA . 53978 1 139 . 1 . 1 39 39 HIS CB C 13 30.464 0.010 . 1 . . . . . 39 HIS CB . 53978 1 140 . 1 . 1 39 39 HIS N N 15 120.023 0.011 . 1 . . . . . 39 HIS N . 53978 1 141 . 1 . 1 40 40 CIR H H 1 8.139 0.000 . 1 . . . . . 40 CIR H . 53978 1 142 . 1 . 1 40 40 CIR CA C 13 56.213 0.039 . 1 . . . . . 40 CIR CA . 53978 1 143 . 1 . 1 40 40 CIR CB C 13 30.885 0.034 . 1 . . . . . 40 CIR CB . 53978 1 144 . 1 . 1 40 40 CIR N N 15 123.156 0.015 . 1 . . . . . 40 CIR N . 53978 1 145 . 1 . 1 41 41 TYR H H 1 8.383 0.000 . 1 . . . . . 41 TYR H . 53978 1 146 . 1 . 1 41 41 TYR CA C 13 58.052 0.083 . 1 . . . . . 41 TYR CA . 53978 1 147 . 1 . 1 41 41 TYR CB C 13 38.679 0.025 . 1 . . . . . 41 TYR CB . 53978 1 148 . 1 . 1 41 41 TYR N N 15 122.238 0.019 . 1 . . . . . 41 TYR N . 53978 1 149 . 1 . 1 42 42 CIR H H 1 8.125 0.000 . 1 . . . . . 42 CIR H . 53978 1 150 . 1 . 1 42 42 CIR CA C 13 53.530 0.008 . 1 . . . . . 42 CIR CA . 53978 1 151 . 1 . 1 42 42 CIR CB C 13 30.778 0.000 . 1 . . . . . 42 CIR CB . 53978 1 152 . 1 . 1 42 42 CIR N N 15 125.732 0.008 . 1 . . . . . 42 CIR N . 53978 1 153 . 1 . 1 43 43 PRO CA C 13 63.280 0.058 . 1 . . . . . 43 PRO CA . 53978 1 154 . 1 . 1 43 43 PRO CB C 13 32.141 0.038 . 1 . . . . . 43 PRO CB . 53978 1 155 . 1 . 1 44 44 GLY H H 1 8.055 0.000 . 1 . . . . . 44 GLY H . 53978 1 156 . 1 . 1 44 44 GLY CA C 13 45.993 0.065 . 1 . . . . . 44 GLY CA . 53978 1 157 . 1 . 1 44 44 GLY N N 15 115.461 0.055 . 1 . . . . . 44 GLY N . 53978 1 stop_ save_