data_52586 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52586 _Entry.Title ; Histone H4 Tail with Uniform Lysine Acetylation ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-08-19 _Entry.Accession_date 2024-08-19 _Entry.Last_release_date 2024-08-19 _Entry.Original_release_date 2024-08-19 _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 'Histone H4 (residues 1-25) with a C-terminal tryptophan and all lysine residues acetylated (K5ac, K8ac, K12ac, K16ac, K20ac)' _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 Sophia Dewing . M. . . 52586 2 Scott Showalter . A. . 0000-0001-5179-032X 52586 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Penn State University' . 52586 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52586 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 98 52586 '15N chemical shifts' 25 52586 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 . . 2024-11-15 . original BMRB . 52586 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52585 'Histone H4 tail' 52586 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52586 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 39437158 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Acetylation-Dependent Compaction of the Histone H4 Tail Ensemble ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Phys. Chem. B' _Citation.Journal_name_full 'The journal of physical chemistry. B' _Citation.Journal_volume 128 _Citation.Journal_issue 43 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-5207 _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 10636 _Citation.Page_last 10649 _Citation.Year 2024 _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 Sophia Dewing S. M. . . 52586 1 2 Tien Phan T. M. . . 52586 1 3 Emma Kraft E. J. . . 52586 1 4 Jeetain Mittal J. . . . 52586 1 5 Scott Showalter S. A. . . 52586 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52586 _Assembly.ID 1 _Assembly.Name 'Histone H4 tail 5-Acetyl' _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 . _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 'H4 tail 5-Acetyl' 1 $entity_1 . . yes native no no . . . 52586 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52586 _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 ; SGRGKGGKGLGKGGAKRHRK VLRDNW ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'K5ac, K8ac, K12ac, K16ac, K20ac' _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 26 _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 . _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 . SER . 52586 1 2 . GLY . 52586 1 3 . ARG . 52586 1 4 . GLY . 52586 1 5 . ALY . 52586 1 6 . GLY . 52586 1 7 . GLY . 52586 1 8 . ALY . 52586 1 9 . GLY . 52586 1 10 . LEU . 52586 1 11 . GLY . 52586 1 12 . ALY . 52586 1 13 . GLY . 52586 1 14 . GLY . 52586 1 15 . ALA . 52586 1 16 . ALY . 52586 1 17 . ARG . 52586 1 18 . HIS . 52586 1 19 . ARG . 52586 1 20 . ALY . 52586 1 21 . VAL . 52586 1 22 . LEU . 52586 1 23 . ARG . 52586 1 24 . ASP . 52586 1 25 . ASN . 52586 1 26 . TRP . 52586 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . SER 1 1 52586 1 . GLY 2 2 52586 1 . ARG 3 3 52586 1 . GLY 4 4 52586 1 . ALY 5 5 52586 1 . GLY 6 6 52586 1 . GLY 7 7 52586 1 . ALY 8 8 52586 1 . GLY 9 9 52586 1 . LEU 10 10 52586 1 . GLY 11 11 52586 1 . ALY 12 12 52586 1 . GLY 13 13 52586 1 . GLY 14 14 52586 1 . ALA 15 15 52586 1 . ALY 16 16 52586 1 . ARG 17 17 52586 1 . HIS 18 18 52586 1 . ARG 19 19 52586 1 . ALY 20 20 52586 1 . VAL 21 21 52586 1 . LEU 22 22 52586 1 . ARG 23 23 52586 1 . ASP 24 24 52586 1 . ASN 25 25 52586 1 . TRP 26 26 52586 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 52586 _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 . . . . . . . . . . . . . 52586 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 52586 _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 . . 'pET 6His TEV LIC' . . . 52586 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ALY _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ALY _Chem_comp.Entry_ID 52586 _Chem_comp.ID ALY _Chem_comp.Provenance PDB _Chem_comp.Name N(6)-ACETYLLYSINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code ALY _Chem_comp.PDB_code ALY _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 K _Chem_comp.Three_letter_code ALY _Chem_comp.Number_atoms_all 29 _Chem_comp.Number_atoms_nh 13 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/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 LYS _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C8 H16 N2 O3' _Chem_comp.Formula_weight 188.224 _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 1E6I _Chem_comp.Processing_site EBI _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 CC(=O)NCCCCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 52586 ALY CC(=O)NCCCC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52586 ALY CC(=O)NCCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 52586 ALY CC(=O)NCCCC[CH](N)C(O)=O SMILES CACTVS 3.341 52586 ALY DTERQYGMUDWYAZ-ZETCQYMHSA-N InChIKey InChI 1.03 52586 ALY InChI=1S/C8H16N2O3/c1-6(11)10-5-3-2-4-7(9)8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1 InChI InChI 1.03 52586 ALY O=C(NCCCCC(N)C(=O)O)C SMILES ACDLabs 10.04 52586 ALY 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)-6-acetamido-2-amino-hexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 52586 ALY N~6~-acetyl-L-lysine 'SYSTEMATIC NAME' ACDLabs 10.04 52586 ALY 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 OH OH OH OH . O . . N 0 . . . 1 N N . . . . 9.990 . 20.290 . -7.423 . 1.006 -0.557 4.738 1 . 52586 ALY CH CH CH CH . C . . N 0 . . . 1 N N . . . . 11.031 . 21.048 . -7.196 . -0.053 0.007 4.572 2 . 52586 ALY CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 N N . . . . 11.087 . 21.981 . -6.014 . -0.861 0.460 5.761 3 . 52586 ALY NZ NZ NZ NZ . N . . N 0 . . . 1 N N . . . . 12.165 . 21.027 . -8.042 . -0.509 0.231 3.324 4 . 52586 ALY CE CE CE CE . C . . N 0 . . . 1 N N . . . . 11.999 . 20.068 . -9.164 . 0.275 -0.208 2.167 5 . 52586 ALY CD CD CD CD . C . . N 0 . . . 1 N N . . . . 11.485 . 20.768 . -10.423 . -0.461 0.164 0.879 6 . 52586 ALY CG CG CG CG . C . . N 0 . . . 1 N N . . . . 11.544 . 19.848 . -11.637 . 0.358 -0.294 -0.327 7 . 52586 ALY CB CB CB CB . C . . N 0 . . . 1 N N . . . . 12.935 . 19.885 . -12.249 . -0.377 0.078 -1.615 8 . 52586 ALY CA CA CA CA . C . . S 0 . . . 1 N N . . . . 13.188 . 18.796 . -13.285 . 0.442 -0.381 -2.823 9 . 52586 ALY N N N N . N . . N 0 . . . 1 N N . . . . 14.473 . 19.072 . -13.889 . 1.755 0.276 -2.802 10 . 52586 ALY C C C C . C . . N 0 . . . 1 N N . . . . 12.124 . 18.861 . -14.337 . -0.283 -0.013 -4.092 11 . 52586 ALY O O O O . O . . N 0 . . . 1 N N . . . . 12.100 . 19.891 . -15.140 . -0.079 1.056 -4.616 12 . 52586 ALY OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 11.219 . 17.899 . -14.413 . -1.155 -0.873 -4.640 13 . 52586 ALY HH31 HH31 HH31 1HH3 . H . . N 0 . . . 0 N N . . . . 11.974 . 22.627 . -5.820 . -0.336 0.194 6.679 14 . 52586 ALY HH32 HH32 HH32 2HH3 . H . . N 0 . . . 0 N N . . . . 10.187 . 22.638 . -6.054 . -0.994 1.541 5.719 15 . 52586 ALY HH33 HH33 HH33 3HH3 . H . . N 0 . . . 0 N N . . . . 10.894 . 21.380 . -5.094 . -1.835 -0.027 5.746 16 . 52586 ALY HZ HZ HZ HNZ . H . . N 0 . . . 1 N N . . . . 12.980 . 21.615 . -7.868 . -1.357 0.683 3.191 17 . 52586 ALY HE3 HE3 HE3 1HCE . H . . N 0 . . . 1 N N . . . . 12.940 . 19.505 . -9.364 . 1.250 0.278 2.183 18 . 52586 ALY HE2 HE2 HE2 2HCE . H . . N 0 . . . 1 N N . . . . 11.345 . 19.211 . -8.876 . 0.409 -1.289 2.209 19 . 52586 ALY HD3 HD3 HD3 1HCD . H . . N 0 . . . 1 N N . . . . 10.459 . 21.178 . -10.271 . -1.435 -0.322 0.864 20 . 52586 ALY HD2 HD2 HD2 2HCD . H . . N 0 . . . 1 N N . . . . 12.028 . 21.724 . -10.608 . -0.594 1.245 0.837 21 . 52586 ALY HG3 HG3 HG3 1HCG . H . . N 0 . . . 1 N N . . . . 11.223 . 18.809 . -11.390 . 1.333 0.192 -0.312 22 . 52586 ALY HG2 HG2 HG2 2HCG . H . . N 0 . . . 1 N N . . . . 10.752 . 20.089 . -12.383 . 0.492 -1.375 -0.285 23 . 52586 ALY HB3 HB3 HB3 1HCB . H . . N 0 . . . 1 N N . . . . 13.145 . 20.891 . -12.680 . -1.352 -0.409 -1.631 24 . 52586 ALY HB2 HB2 HB2 2HCB . H . . N 0 . . . 1 N N . . . . 13.713 . 19.854 . -11.451 . -0.511 1.159 -1.657 25 . 52586 ALY HCA HCA HCA HCA . H . . N 0 . . . 1 N N . . . . 13.175 . 17.784 . -12.815 . 0.575 -1.462 -2.781 26 . 52586 ALY H H H 1HN . H . . N 0 . . . 1 N N . . . . 14.642 . 18.343 . -14.582 . 1.583 1.269 -2.842 27 . 52586 ALY H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . 15.225 . 19.156 . -13.206 . 2.159 0.088 -1.896 28 . 52586 ALY HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 10.544 . 17.940 . -15.080 . -1.620 -0.637 -5.454 29 . 52586 ALY 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 OH CH N N 1 . 52586 ALY 2 . SING CH CH3 N N 2 . 52586 ALY 3 . SING CH NZ N N 3 . 52586 ALY 4 . SING CH3 HH31 N N 4 . 52586 ALY 5 . SING CH3 HH32 N N 5 . 52586 ALY 6 . SING CH3 HH33 N N 6 . 52586 ALY 7 . SING NZ CE N N 7 . 52586 ALY 8 . SING NZ HZ N N 8 . 52586 ALY 9 . SING CE CD N N 9 . 52586 ALY 10 . SING CE HE3 N N 10 . 52586 ALY 11 . SING CE HE2 N N 11 . 52586 ALY 12 . SING CD CG N N 12 . 52586 ALY 13 . SING CD HD3 N N 13 . 52586 ALY 14 . SING CD HD2 N N 14 . 52586 ALY 15 . SING CG CB N N 15 . 52586 ALY 16 . SING CG HG3 N N 16 . 52586 ALY 17 . SING CG HG2 N N 17 . 52586 ALY 18 . SING CB CA N N 18 . 52586 ALY 19 . SING CB HB3 N N 19 . 52586 ALY 20 . SING CB HB2 N N 20 . 52586 ALY 21 . SING CA N N N 21 . 52586 ALY 22 . SING CA C N N 22 . 52586 ALY 23 . SING CA HCA N N 23 . 52586 ALY 24 . SING N H N N 24 . 52586 ALY 25 . SING N H2 N N 25 . 52586 ALY 26 . DOUB C O N N 26 . 52586 ALY 27 . SING C OXT N N 27 . 52586 ALY 28 . SING OXT HXT N N 28 . 52586 ALY stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52586 _Sample.ID 1 _Sample.Name 'H4 tail 5-acetyl' _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 'Histone H4 tail 5-acetyl' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 52586 1 2 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 52586 1 3 'potassium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 52586 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 52586 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'H4 tail 5-acetyl' _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' 0.2 . M 52586 1 pH 7.2 . pH 52586 1 pressure 1 . atm 52586 1 temperature 298 . K 52586 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52586 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.2.0 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52586 1 processing . 52586 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52586 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version 1.470 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52586 2 'data analysis' . 52586 2 'peak picking' . 52586 2 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 52586 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker AV3 500 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 52586 _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 '15N-13C CON' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52586 1 2 '15N-13C CCCON' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52586 1 3 '15N-13C HACANCACON' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52586 1 4 '15N-13C HACANCANCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52586 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 52586 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'H4 tail 5-acetyl' _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 . . . . . 52586 1 H 1 DSS 'methyl protons' . . . . ppm -2.60 external direct 1 . . . . . 52586 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 52586 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 52586 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Histone H4 tail 5-acetyl' _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 '15N-13C CON' . . . 52586 1 2 '15N-13C CCCON' . . . 52586 1 3 '15N-13C HACANCACON' . . . 52586 1 4 '15N-13C HACANCANCO' . . . 52586 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 . . 52586 1 2 $software_2 . . 52586 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 1 1 SER C C 13 176.0 0.3 . 1 . . . . . 1 SER C . 52586 1 2 . 1 . 1 1 1 SER CA C 13 58.2 0.3 . 1 . . . . . 1 SER CA . 52586 1 3 . 1 . 1 1 1 SER CB C 13 56.08 0.3 . 1 . . . . . 1 SER CB . 52586 1 4 . 1 . 1 2 2 GLY C C 13 174.2 0.3 . 1 . . . . . 2 GLY C . 52586 1 5 . 1 . 1 2 2 GLY CA C 13 45.26 0.3 . 1 . . . . . 2 GLY CA . 52586 1 6 . 1 . 1 2 2 GLY N N 15 111.0 0.3 . 1 . . . . . 2 GLY N . 52586 1 7 . 1 . 1 3 3 ARG C C 13 176.9 0.3 . 1 . . . . . 3 ARG C . 52586 1 8 . 1 . 1 3 3 ARG CA C 13 56.35 0.3 . 1 . . . . . 3 ARG CA . 52586 1 9 . 1 . 1 3 3 ARG CB C 13 30.55 0.3 . 1 . . . . . 3 ARG CB . 52586 1 10 . 1 . 1 3 3 ARG CG C 13 26.63 0.3 . 1 . . . . . 3 ARG CG . 52586 1 11 . 1 . 1 3 3 ARG CD C 13 43.21 0.3 . 1 . . . . . 3 ARG CD . 52586 1 12 . 1 . 1 3 3 ARG N N 15 120.6 0.3 . 1 . . . . . 3 ARG N . 52586 1 13 . 1 . 1 4 4 GLY C C 13 174.3 0.3 . 1 . . . . . 4 GLY C . 52586 1 14 . 1 . 1 4 4 GLY CA C 13 45.36 0.3 . 1 . . . . . 4 GLY CA . 52586 1 15 . 1 . 1 4 4 GLY N N 15 109.5 0.3 . 1 . . . . . 4 GLY N . 52586 1 16 . 1 . 1 5 5 ALY C C 13 177.3 0.3 . 1 . . . . . 5 LYS C . 52586 1 17 . 1 . 1 5 5 ALY CA C 13 56.69 0.3 . 1 . . . . . 5 LYS CA . 52586 1 18 . 1 . 1 5 5 ALY CB C 13 33.06 0.3 . 1 . . . . . 5 LYS CB . 52586 1 19 . 1 . 1 5 5 ALY CG C 13 24.9 0.3 . 1 . . . . . 5 LYS CG . 52586 1 20 . 1 . 1 5 5 ALY CD C 13 30.5 0.3 . 1 . . . . . 5 LYS CD . 52586 1 21 . 1 . 1 5 5 ALY CE C 13 41.82 0.3 . 1 . . . . . 5 LYS CE . 52586 1 22 . 1 . 1 5 5 ALY N N 15 120.8 0.3 . 1 . . . . . 5 LYS N . 52586 1 23 . 1 . 1 6 6 GLY C C 13 174.6 0.3 . 1 . . . . . 6 GLY C . 52586 1 24 . 1 . 1 6 6 GLY CA C 13 45.36 0.3 . 1 . . . . . 6 GLY CA . 52586 1 25 . 1 . 1 6 6 GLY N N 15 109.9 0.3 . 1 . . . . . 6 GLY N . 52586 1 26 . 1 . 1 7 7 GLY C C 13 174.3 0.3 . 1 . . . . . 7 GLY C . 52586 1 27 . 1 . 1 7 7 GLY CA C 13 45.26 0.3 . 1 . . . . . 7 GLY CA . 52586 1 28 . 1 . 1 7 7 GLY N N 15 108.6 0.3 . 1 . . . . . 7 GLY N . 52586 1 29 . 1 . 1 8 8 ALY C C 13 177.5 0.3 . 1 . . . . . 8 LYS C . 52586 1 30 . 1 . 1 8 8 ALY CA C 13 56.7 0.3 . 1 . . . . . 8 LYS CA . 52586 1 31 . 1 . 1 8 8 ALY CB C 13 32.8 0.3 . 1 . . . . . 8 LYS CB . 52586 1 32 . 1 . 1 8 8 ALY CG C 13 24.89 0.3 . 1 . . . . . 8 LYS CG . 52586 1 33 . 1 . 1 8 8 ALY CD C 13 30.47 0.3 . 1 . . . . . 8 LYS CD . 52586 1 34 . 1 . 1 8 8 ALY CE C 13 41.91 0.3 . 1 . . . . . 8 LYS CE . 52586 1 35 . 1 . 1 8 8 ALY N N 15 120.8 0.3 . 1 . . . . . 8 LYS N . 52586 1 36 . 1 . 1 9 9 GLY C C 13 174.2 0.3 . 1 . . . . . 9 GLY CO . 52586 1 37 . 1 . 1 9 9 GLY CA C 13 45.36 0.3 . 1 . . . . . 9 GLY CA . 52586 1 38 . 1 . 1 9 9 GLY N N 15 109.2 0.3 . 1 . . . . . 9 GLY N . 52586 1 39 . 1 . 1 10 10 LEU C C 13 177.9 0.3 . 1 . . . . . 10 LEU C . 52586 1 40 . 1 . 1 10 10 LEU CA C 13 55.26 0.3 . 1 . . . . . 10 LEU CA . 52586 1 41 . 1 . 1 10 10 LEU CB C 13 42.44 0.3 . 1 . . . . . 10 LEU CB . 52586 1 42 . 1 . 1 10 10 LEU CG C 13 26.69 0.3 . 1 . . . . . 10 LEU CG . 52586 1 43 . 1 . 1 10 10 LEU CD1 C 13 24.61 0.3 . 2 . . . . . 10 LEU CD1 . 52586 1 44 . 1 . 1 10 10 LEU CD2 C 13 23.38 0.3 . 2 . . . . . 10 LEU CD2 . 52586 1 45 . 1 . 1 10 10 LEU N N 15 121.2 0.3 . 1 . . . . . 10 LEU N . 52586 1 46 . 1 . 1 11 11 GLY C C 13 174.2 0.3 . 1 . . . . . 11 GLY C . 52586 1 47 . 1 . 1 11 11 GLY CA C 13 45.36 0.3 . 1 . . . . . 11 GLY CA . 52586 1 48 . 1 . 1 11 11 GLY N N 15 109.2 0.3 . 1 . . . . . 11 GLY N . 52586 1 49 . 1 . 1 12 12 ALY C C 13 177.5 0.3 . 1 . . . . . 12 LYS C . 52586 1 50 . 1 . 1 12 12 ALY CA C 13 56.8 0.3 . 1 . . . . . 12 LYS CA . 52586 1 51 . 1 . 1 12 12 ALY CB C 13 32.9 0.3 . 1 . . . . . 12 LYS CB . 52586 1 52 . 1 . 1 12 12 ALY CG C 13 24.89 0.3 . 1 . . . . . 12 LYS CG . 52586 1 53 . 1 . 1 12 12 ALY CD C 13 30.47 0.3 . 1 . . . . . 12 LYS CD . 52586 1 54 . 1 . 1 12 12 ALY CE C 13 41.91 0.3 . 1 . . . . . 12 LYS CE . 52586 1 55 . 1 . 1 12 12 ALY N N 15 121.0 0.3 . 1 . . . . . 12 LYS N . 52586 1 56 . 1 . 1 13 13 GLY C C 13 175.6 0.3 . 1 . . . . . 13 GLY C . 52586 1 57 . 1 . 1 13 13 GLY CA C 13 45.56 0.3 . 1 . . . . . 13 GLY CA . 52586 1 58 . 1 . 1 13 13 GLY N N 15 109.7 0.3 . 1 . . . . . 13 GLY N . 52586 1 59 . 1 . 1 14 14 GLY C C 13 174.0 0.3 . 1 . . . . . 14 GLY C . 52586 1 60 . 1 . 1 14 14 GLY CA C 13 45.31 0.3 . 1 . . . . . 14 GLY CA . 52586 1 61 . 1 . 1 14 14 GLY N N 15 108.7 0.3 . 1 . . . . . 14 GLY N . 52586 1 62 . 1 . 1 15 15 ALA C C 13 177.8 0.3 . 1 . . . . . 15 ALA C . 52586 1 63 . 1 . 1 15 15 ALA CA C 13 52.54 0.3 . 1 . . . . . 15 ALA CA . 52586 1 64 . 1 . 1 15 15 ALA CB C 13 19.21 0.3 . 1 . . . . . 15 ALA CB . 52586 1 65 . 1 . 1 15 15 ALA N N 15 123.5 0.3 . 1 . . . . . 15 ALA N . 52586 1 66 . 1 . 1 16 16 ALY C C 13 176.9 0.3 . 1 . . . . . 16 LYS C . 52586 1 67 . 1 . 1 16 16 ALY CA C 13 56.7 0.3 . 1 . . . . . 16 LYS CA . 52586 1 68 . 1 . 1 16 16 ALY CB C 13 32.9 0.3 . 1 . . . . . 16 LYS CB . 52586 1 69 . 1 . 1 16 16 ALY CG C 13 24.85 0.3 . 1 . . . . . 16 LYS CG . 52586 1 70 . 1 . 1 16 16 ALY CD C 13 30.57 0.3 . 1 . . . . . 16 LYS CD . 52586 1 71 . 1 . 1 16 16 ALY CE C 13 41.91 0.3 . 1 . . . . . 16 LYS CE . 52586 1 72 . 1 . 1 16 16 ALY N N 15 120.1 0.3 . 1 . . . . . 16 LYS N . 52586 1 73 . 1 . 1 17 17 ARG C C 13 176.0 0.3 . 1 . . . . . 17 ARG C . 52586 1 74 . 1 . 1 17 17 ARG CA C 13 56.29 0.3 . 1 . . . . . 17 ARG CA . 52586 1 75 . 1 . 1 17 17 ARG CB C 13 30.46 0.3 . 1 . . . . . 17 ARG CB . 52586 1 76 . 1 . 1 17 17 ARG CG C 13 26.72 0.3 . 1 . . . . . 17 ARG CG . 52586 1 77 . 1 . 1 17 17 ARG CD C 13 43.17 0.3 . 1 . . . . . 17 ARG CD . 52586 1 78 . 1 . 1 17 17 ARG N N 15 121.3 0.3 . 1 . . . . . 17 ARG N . 52586 1 79 . 1 . 1 18 18 HIS C C 13 175.3 0.3 . 1 . . . . . 18 HIS C . 52586 1 80 . 1 . 1 18 18 HIS CA C 13 56.5 0.3 . 1 . . . . . 18 HIS CA . 52586 1 81 . 1 . 1 18 18 HIS CB C 13 30.85 0.3 . 1 . . . . . 18 HIS CB . 52586 1 82 . 1 . 1 18 18 HIS N N 15 120.2 0.3 . 1 . . . . . 18 HIS N . 52586 1 83 . 1 . 1 19 19 ARG C C 13 175.9 0.3 . 1 . . . . . 19 ARG C . 52586 1 84 . 1 . 1 19 19 ARG CA C 13 56.15 0.3 . 1 . . . . . 19 ARG CA . 52586 1 85 . 1 . 1 19 19 ARG CB C 13 30.64 0.3 . 1 . . . . . 19 ARG CB . 52586 1 86 . 1 . 1 19 19 ARG CG C 13 26.72 0.3 . 1 . . . . . 19 ARG CG . 52586 1 87 . 1 . 1 19 19 ARG CD C 13 43.3 0.3 . 1 . . . . . 19 ARG CD . 52586 1 88 . 1 . 1 19 19 ARG N N 15 121.8 0.3 . 1 . . . . . 19 ARG N . 52586 1 89 . 1 . 1 20 20 ALY C C 13 176.4 0.3 . 1 . . . . . 20 LYS C . 52586 1 90 . 1 . 1 20 20 ALY CA C 13 56.62 0.3 . 1 . . . . . 20 LYS CA . 52586 1 91 . 1 . 1 20 20 ALY CB C 13 33.19 0.3 . 1 . . . . . 20 LYS CB . 52586 1 92 . 1 . 1 20 20 ALY CG C 13 24.93 0.3 . 1 . . . . . 20 LYS CG . 52586 1 93 . 1 . 1 20 20 ALY CD C 13 30.56 0.3 . 1 . . . . . 20 LYS CD . 52586 1 94 . 1 . 1 20 20 ALY CE C 13 41.89 0.3 . 1 . . . . . 20 LYS CE . 52586 1 95 . 1 . 1 20 20 ALY N N 15 122.8 0.3 . 1 . . . . . 20 LYS N . 52586 1 96 . 1 . 1 21 21 VAL C C 13 175.7 0.3 . 1 . . . . . 21 VAL C . 52586 1 97 . 1 . 1 21 21 VAL CA C 13 62.18 0.3 . 1 . . . . . 21 VAL CA . 52586 1 98 . 1 . 1 21 21 VAL CB C 13 32.58 0.3 . 1 . . . . . 21 VAL CB . 52586 1 99 . 1 . 1 21 21 VAL CG1 C 13 20.62 0.3 . 2 . . . . . 21 VAL CG1 . 52586 1 100 . 1 . 1 21 21 VAL CG2 C 13 20.62 0.3 . 2 . . . . . 21 VAL CG2 . 52586 1 101 . 1 . 1 21 21 VAL N N 15 121.6 0.3 . 1 . . . . . 21 VAL N . 52586 1 102 . 1 . 1 22 22 LEU C C 13 176.8 0.3 . 1 . . . . . 22 LEU C . 52586 1 103 . 1 . 1 22 22 LEU CA C 13 54.87 0.3 . 1 . . . . . 22 LEU CA . 52586 1 104 . 1 . 1 22 22 LEU CB C 13 42.32 0.3 . 1 . . . . . 22 LEU CB . 52586 1 105 . 1 . 1 22 22 LEU CG C 13 32.8 0.3 . 1 . . . . . 22 LEU CG . 52586 1 106 . 1 . 1 22 22 LEU CD1 C 13 26.73 0.3 . 2 . . . . . 22 LEU CD1 . 52586 1 107 . 1 . 1 22 22 LEU CD2 C 13 23.68 0.3 . 2 . . . . . 22 LEU CD2 . 52586 1 108 . 1 . 1 22 22 LEU N N 15 126.2 0.3 . 1 . . . . . 22 LEU N . 52586 1 109 . 1 . 1 23 23 ARG C C 13 175.6 0.3 . 1 . . . . . 23 ARG C . 52586 1 110 . 1 . 1 23 23 ARG CA C 13 55.9 0.3 . 1 . . . . . 23 ARG CA . 52586 1 111 . 1 . 1 23 23 ARG CB C 13 30.85 0.3 . 1 . . . . . 23 ARG CB . 52586 1 112 . 1 . 1 23 23 ARG CG C 13 26.49 0.3 . 1 . . . . . 23 ARG CG . 52586 1 113 . 1 . 1 23 23 ARG CD C 13 43.2 0.3 . 1 . . . . . 23 ARG CD . 52586 1 114 . 1 . 1 23 23 ARG N N 15 121.4 0.3 . 1 . . . . . 23 ARG N . 52586 1 115 . 1 . 1 24 24 ASP C C 13 175.5 0.3 . 1 . . . . . 24 ASP C . 52586 1 116 . 1 . 1 24 24 ASP CA C 13 54.34 0.3 . 1 . . . . . 24 ASP CA . 52586 1 117 . 1 . 1 24 24 ASP CB C 13 41.2 0.3 . 1 . . . . . 24 ASP CB . 52586 1 118 . 1 . 1 24 24 ASP N N 15 120.7 0.3 . 1 . . . . . 24 ASP N . 52586 1 119 . 1 . 1 25 25 ASN C C 13 173.6 0.3 . 1 . . . . . 25 ASN C . 52586 1 120 . 1 . 1 25 25 ASN CA C 13 53.07 0.3 . 1 . . . . . 25 ASN CA . 52586 1 121 . 1 . 1 25 25 ASN CB C 13 39.01 0.3 . 1 . . . . . 25 ASN CB . 52586 1 122 . 1 . 1 25 25 ASN N N 15 118.1 0.3 . 1 . . . . . 25 ASN N . 52586 1 123 . 1 . 1 26 26 TRP N N 15 126.2 0.3 . 1 . . . . . 26 TRP N . 52586 1 stop_ save_