data_31266 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31266 _Entry.Title ; Peptide Macrocycle MC4H-MeAMeH ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-08-22 _Entry.Accession_date 2025-08-22 _Entry.Last_release_date 2025-09-23 _Entry.Original_release_date 2025-09-23 _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 NMR' _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 V. Dang V. T. . . 31266 2 M. Martynowycz M. . . . 31266 3 D. McElheny D. . . . 31266 4 A. Nguyen A. I. . . 31266 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'CYCLIC PEPTIDE' . 31266 'DE NOVO PROTEIN' . 31266 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31266 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 95 31266 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 . . 2026-01-18 . original BMRB . 31266 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9Q6E 'BMRB Entry Tracking System' 31266 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31266 _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 ; Peptide Macrocycle MC4H-MeAMeH ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 V. Dang V. T. . . 31266 1 2 M. Martynowycz M. . . . 31266 1 3 D. McElheny D. . . . 31266 1 4 A. Nguyen A. I. . . 31266 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31266 _Assembly.ID 1 _Assembly.Name 'Peptide Macrocycle MC4H-MeAMeH' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 31266 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31266 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; FHSHXFIXXHXW ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1577.811 _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 . PHE . 31266 1 2 . HIS . 31266 1 3 . SER . 31266 1 4 . HIS . 31266 1 5 . ORN . 31266 1 6 . PHE . 31266 1 7 . ILE . 31266 1 8 . MHS . 31266 1 9 . MAA . 31266 1 10 . HIS . 31266 1 11 . ORN . 31266 1 12 . TRP . 31266 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 . PHE 1 1 31266 1 . HIS 2 2 31266 1 . SER 3 3 31266 1 . HIS 4 4 31266 1 . ORN 5 5 31266 1 . PHE 6 6 31266 1 . ILE 7 7 31266 1 . MHS 8 8 31266 1 . MAA 9 9 31266 1 . HIS 10 10 31266 1 . ORN 11 11 31266 1 . TRP 12 12 31266 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 31266 _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 . 32630 'no natural source' . 'synthetic construct' . . . . . synthetic construct . . . . . . . . . . . . . 31266 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 31266 _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 . 'chemical synthesis' . . . . . . . . . . . . . . . . 31266 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_MAA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MAA _Chem_comp.Entry_ID 31266 _Chem_comp.ID MAA _Chem_comp.Provenance PDB _Chem_comp.Name N-methyl-L-alanine _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code MAA _Chem_comp.PDB_code MAA _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 A _Chem_comp.Three_letter_code MAA _Chem_comp.Number_atoms_all 16 _Chem_comp.Number_atoms_nh 7 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/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 ALA _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 'C4 H9 N O2' _Chem_comp.Formula_weight 103.120 _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 1A7Z _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 CC(C(=O)O)NC SMILES 'OpenEye OEToolkits' 1.7.0 31266 MAA CN[C@@H](C)C(O)=O SMILES_CANONICAL CACTVS 3.370 31266 MAA CN[CH](C)C(O)=O SMILES CACTVS 3.370 31266 MAA C[C@@H](C(=O)O)NC SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 31266 MAA GDFAOVXKHJXLEI-VKHMYHEASA-N InChIKey InChI 1.03 31266 MAA InChI=1S/C4H9NO2/c1-3(5-2)4(6)7/h3,5H,1-2H3,(H,6,7)/t3-/m0/s1 InChI InChI 1.03 31266 MAA O=C(O)C(NC)C SMILES ACDLabs 12.01 31266 MAA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-(methylamino)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 31266 MAA N-methyl-L-alanine 'SYSTEMATIC NAME' ACDLabs 12.01 31266 MAA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . -3.054 . 14.496 . 13.259 . -1.311 -0.577 0.238 1 . 31266 MAA CM CM CM CM . C . . N 0 . . . 1 N N . . . . -2.898 . 13.046 . 13.172 . -2.604 -0.347 -0.419 2 . 31266 MAA CA CA CA CA . C . . S 0 . . . 1 N N . . . . -2.203 . 15.328 . 12.404 . -0.293 0.359 -0.258 3 . 31266 MAA CB CB CB CB . C . . N 0 . . . 1 N N . . . . -2.911 . 15.670 . 11.074 . -0.383 1.671 0.524 4 . 31266 MAA C C C C . C . . N 0 . . . 1 N N . . . . -1.700 . 16.595 . 13.077 . 1.076 -0.243 -0.074 5 . 31266 MAA O O O O . O . . N 0 . . . 1 N N . . . . -1.691 . 17.690 . 12.565 . 1.192 -1.339 0.421 6 . 31266 MAA OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . -1.117 . 16.320 . 14.292 . 2.166 0.440 -0.458 7 . 31266 MAA H H H HN . H . . N 0 . . . 1 N Y . . . . -4.001 . 14.700 . 13.010 . -1.399 -0.516 1.242 8 . 31266 MAA HM1 HM1 HM1 HM1 . H . . N 0 . . . 1 N N . . . . -3.598 . 12.559 . 13.867 . -2.938 0.671 -0.218 9 . 31266 MAA HM2 HM2 HM2 HM2 . H . . N 0 . . . 1 N N . . . . -3.112 . 12.715 . 12.145 . -2.494 -0.487 -1.495 10 . 31266 MAA HM3 HM3 HM3 HM3 . H . . N 0 . . . 1 N N . . . . -1.867 . 12.772 . 13.439 . -3.339 -1.054 -0.033 11 . 31266 MAA HA HA HA HA . H . . N 0 . . . 1 N N . . . . -1.313 . 14.716 . 12.196 . -0.465 0.555 -1.316 12 . 31266 MAA HB1 HB1 HB1 HB1 . H . . N 0 . . . 1 N N . . . . -2.249 . 16.294 . 10.455 . -0.212 1.476 1.583 13 . 31266 MAA HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 N N . . . . -3.148 . 14.741 . 10.535 . 0.371 2.366 0.156 14 . 31266 MAA HB3 HB3 HB3 HB3 . H . . N 0 . . . 1 N N . . . . -3.841 . 16.219 . 11.284 . -1.374 2.107 0.391 15 . 31266 MAA HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . -0.723 . 17.111 . 14.641 . 3.023 0.013 -0.320 16 . 31266 MAA stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CM N N 1 . 31266 MAA 2 . SING N CA N N 2 . 31266 MAA 3 . SING N H N N 3 . 31266 MAA 4 . SING CM HM1 N N 4 . 31266 MAA 5 . SING CM HM2 N N 5 . 31266 MAA 6 . SING CM HM3 N N 6 . 31266 MAA 7 . SING CA CB N N 7 . 31266 MAA 8 . SING CA C N N 8 . 31266 MAA 9 . SING CA HA N N 9 . 31266 MAA 10 . SING CB HB1 N N 10 . 31266 MAA 11 . SING CB HB2 N N 11 . 31266 MAA 12 . SING CB HB3 N N 12 . 31266 MAA 13 . DOUB C O N N 13 . 31266 MAA 14 . SING C OXT N N 14 . 31266 MAA 15 . SING OXT HXT N N 15 . 31266 MAA stop_ save_ save_chem_comp_MHS _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MHS _Chem_comp.Entry_ID 31266 _Chem_comp.ID MHS _Chem_comp.Provenance PDB _Chem_comp.Name 'N1-METHYLATED HISTIDINE' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code MHS _Chem_comp.PDB_code MHS _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 H _Chem_comp.Three_letter_code MHS _Chem_comp.Number_atoms_all 23 _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/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/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 HIS _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 'C7 H11 N3 O2' _Chem_comp.Formula_weight 169.181 _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 1E6Y _Chem_comp.Processing_site PDBJ _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 Cn1cncc1CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 31266 MHS Cn1cncc1C[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31266 MHS Cn1cncc1C[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 31266 MHS Cn1cncc1C[CH](N)C(O)=O SMILES CACTVS 3.341 31266 MHS InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1 InChI InChI 1.03 31266 MHS JDHILDINMRGULE-LURJTMIESA-N InChIKey InChI 1.03 31266 MHS O=C(O)C(N)Cc1cncn1C SMILES ACDLabs 10.04 31266 MHS stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 31266 MHS 3-methyl-L-histidine 'SYSTEMATIC NAME' ACDLabs 10.04 31266 MHS stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . 62.177 . 60.050 . 59.701 . -1.464 0.955 -1.050 1 . 31266 MHS CA CA CA CA . C . . S 0 . . . 1 N N . . . . 61.435 . 60.124 . 58.437 . -0.106 0.415 -1.204 2 . 31266 MHS C C C C . C . . N 0 . . . 1 N N . . . . 60.753 . 58.820 . 58.089 . 0.115 0.018 -2.641 3 . 31266 MHS O O O O . O . . N 0 . . . 1 N N . . . . 59.508 . 58.719 . 58.067 . -0.815 -0.351 -3.316 4 . 31266 MHS CB CB CB CB . C . . N 0 . . . 1 N N . . . . 62.367 . 60.552 . 57.277 . 0.059 -0.811 -0.305 5 . 31266 MHS CG CG CG CG . C . . N 0 . . . 1 Y N . . . . 62.970 . 61.909 . 57.496 . -0.162 -0.414 1.131 6 . 31266 MHS ND1 ND1 ND1 ND1 . N . . N 0 . . . 1 Y N . . . . 62.288 . 63.107 . 57.474 . 0.790 0.013 2.016 7 . 31266 MHS CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 Y N . . . . 64.253 . 62.193 . 57.879 . -1.334 -0.420 1.794 8 . 31266 MHS CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 Y N . . . . 63.158 . 64.082 . 57.785 . 0.165 0.262 3.187 9 . 31266 MHS NE2 NE2 NE2 NE2 . N . . N 0 . . . 1 Y N . . . . 64.343 . 63.545 . 58.028 . -1.105 0.000 3.046 10 . 31266 MHS CM CM CM CM . C . . N 0 . . . 1 N N . . . . 60.789 . 63.308 . 57.037 . 2.220 0.176 1.742 11 . 31266 MHS OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 61.556 . 57.795 . 57.817 . 1.347 0.076 -3.171 12 . 31266 MHS H H H H . H . . N 0 . . . 1 N N . . . . 62.637 . 60.929 . 59.935 . -1.604 1.109 -0.062 13 . 31266 MHS H2 H2 H2 HN2 . H . . N 0 . . . 1 N Y . . . . 62.843 . 59.278 . 59.690 . -2.100 0.221 -1.322 14 . 31266 MHS HA HA HA HA . H . . N 0 . . . 1 N N . . . . 60.641 . 60.893 . 58.579 . 0.621 1.175 -0.921 15 . 31266 MHS HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 63.156 . 59.786 . 57.093 . 1.067 -1.211 -0.420 16 . 31266 MHS HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 61.837 . 60.501 . 56.297 . -0.668 -1.571 -0.589 17 . 31266 MHS HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 N N . . . . 65.066 . 61.465 . 58.038 . -2.292 -0.710 1.387 18 . 31266 MHS HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 N N . . . . 62.933 . 65.160 . 57.833 . 0.638 0.619 4.090 19 . 31266 MHS HM1 HM1 HM1 1HM . H . . N 0 . . . 1 N N . . . . 60.237 . 64.276 . 57.019 . 2.742 -0.752 1.970 20 . 31266 MHS HM2 HM2 HM2 2HM . H . . N 0 . . . 1 N N . . . . 60.698 . 62.874 . 56.013 . 2.363 0.425 0.691 21 . 31266 MHS HM3 HM3 HM3 3HM . H . . N 0 . . . 1 N N . . . . 60.182 . 62.611 . 57.661 . 2.620 0.978 2.363 22 . 31266 MHS HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 61.127 . 56.975 . 57.598 . 1.489 -0.178 -4.093 23 . 31266 MHS stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA N N 1 . 31266 MHS 2 . SING N H N N 2 . 31266 MHS 3 . SING N H2 N N 3 . 31266 MHS 4 . SING CA C N N 4 . 31266 MHS 5 . SING CA CB N N 5 . 31266 MHS 6 . SING CA HA N N 6 . 31266 MHS 7 . DOUB C O N N 7 . 31266 MHS 8 . SING C OXT N N 8 . 31266 MHS 9 . SING CB CG N N 9 . 31266 MHS 10 . SING CB HB2 N N 10 . 31266 MHS 11 . SING CB HB3 N N 11 . 31266 MHS 12 . SING CG ND1 Y N 12 . 31266 MHS 13 . DOUB CG CD2 Y N 13 . 31266 MHS 14 . SING ND1 CE1 Y N 14 . 31266 MHS 15 . SING ND1 CM N N 15 . 31266 MHS 16 . SING CD2 NE2 Y N 16 . 31266 MHS 17 . SING CD2 HD2 N N 17 . 31266 MHS 18 . DOUB CE1 NE2 Y N 18 . 31266 MHS 19 . SING CE1 HE1 N N 19 . 31266 MHS 20 . SING CM HM1 N N 20 . 31266 MHS 21 . SING CM HM2 N N 21 . 31266 MHS 22 . SING CM HM3 N N 22 . 31266 MHS 23 . SING OXT HXT N N 23 . 31266 MHS stop_ save_ save_chem_comp_ORN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ORN _Chem_comp.Entry_ID 31266 _Chem_comp.ID ORN _Chem_comp.Provenance PDB _Chem_comp.Name L-ornithine _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code ORN _Chem_comp.PDB_code ORN _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 A _Chem_comp.Three_letter_code ORN _Chem_comp.Number_atoms_all 21 _Chem_comp.Number_atoms_nh 9 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/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 ALA _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 'C5 H12 N2 O2' _Chem_comp.Formula_weight 132.161 _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 . _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 AHLPHDHHMVZTML-BYPYZUCNSA-N InChIKey InChI 1.03 31266 ORN C(CC(C(=O)O)N)CN SMILES 'OpenEye OEToolkits' 1.7.6 31266 ORN C(C[C@@H](C(=O)O)N)CN SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 31266 ORN InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 InChI InChI 1.03 31266 ORN NCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.370 31266 ORN NCCC[CH](N)C(O)=O SMILES CACTVS 3.370 31266 ORN O=C(O)C(N)CCCN SMILES ACDLabs 12.01 31266 ORN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2,5-bis(azanyl)pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 31266 ORN L-ornithine 'SYSTEMATIC NAME' ACDLabs 12.01 31266 ORN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . 60.217 . 198.291 . 50.550 . 0.747 1.775 0.281 1 . 31266 ORN CA CA CA CA . C . . S 0 . . . 1 N N . . . . 58.991 . 198.276 . 49.700 . 0.791 0.322 0.493 2 . 31266 ORN CB CB CB CB . C . . N 0 . . . 1 N N . . . . 58.217 . 196.979 . 49.925 . -0.353 -0.340 -0.275 3 . 31266 ORN CG CG CG CG . C . . N 0 . . . 1 N N . . . . 57.679 . 196.811 . 51.343 . -1.692 0.114 0.310 4 . 31266 ORN CD CD CD CD . C . . N 0 . . . 1 N N . . . . 56.975 . 195.478 . 51.502 . -2.836 -0.549 -0.459 5 . 31266 ORN NE NE NE NE . N . . N 0 . . . 1 N N . . . . 56.147 . 195.435 . 52.723 . -4.121 -0.113 0.104 6 . 31266 ORN C C C C . C . . N 0 . . . 1 N N . . . . 58.092 . 199.492 . 49.963 . 2.108 -0.218 -0.001 7 . 31266 ORN O O O O . O . . N 0 . . . 1 N N . . . . 58.299 . 200.196 . 50.976 . 2.766 0.421 -0.789 8 . 31266 ORN OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 57.212 . 199.757 . 49.119 . 2.551 -1.408 0.433 9 . 31266 ORN H H H H . H . . N 0 . . . 1 N N . . . . 60.718 . 199.143 . 50.398 . 0.842 2.000 -0.698 10 . 31266 ORN H2 H2 H2 H2 . H . . N 0 . . . 1 N Y . . . . 59.956 . 198.226 . 51.513 . -0.099 2.171 0.663 11 . 31266 ORN HA HA HA HA . H . . N 0 . . . 1 N N . . . . 59.300 . 198.307 . 48.645 . 0.687 0.108 1.557 12 . 31266 ORN HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 N N . . . . 57.366 . 196.960 . 49.228 . -0.300 -0.053 -1.326 13 . 31266 ORN HB3 HB3 HB3 HB3 . H . . N 0 . . . 1 N N . . . . 58.888 . 196.135 . 49.708 . -0.269 -1.424 -0.191 14 . 31266 ORN HG2 HG2 HG2 HG2 . H . . N 0 . . . 1 N N . . . . 58.517 . 196.863 . 52.054 . -1.745 -0.174 1.360 15 . 31266 ORN HG3 HG3 HG3 HG3 . H . . N 0 . . . 1 N N . . . . 56.967 . 197.622 . 51.556 . -1.776 1.197 0.225 16 . 31266 ORN HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 N N . . . . 56.329 . 195.311 . 50.628 . -2.783 -0.262 -1.509 17 . 31266 ORN HD3 HD3 HD3 HD3 . H . . N 0 . . . 1 N N . . . . 57.731 . 194.681 . 51.557 . -2.751 -1.633 -0.374 18 . 31266 ORN HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 N N . . . . 55.700 . 194.543 . 52.792 . -4.197 0.893 0.095 19 . 31266 ORN HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 N Y . . . . 56.727 . 195.580 . 53.524 . -4.894 -0.537 -0.387 20 . 31266 ORN HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 56.755 . 200.549 . 49.376 . 3.401 -1.713 0.087 21 . 31266 ORN stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA N N 1 . 31266 ORN 2 . SING N H N N 2 . 31266 ORN 3 . SING N H2 N N 3 . 31266 ORN 4 . SING CA CB N N 4 . 31266 ORN 5 . SING CA C N N 5 . 31266 ORN 6 . SING CA HA N N 6 . 31266 ORN 7 . SING CB CG N N 7 . 31266 ORN 8 . SING CB HB2 N N 8 . 31266 ORN 9 . SING CB HB3 N N 9 . 31266 ORN 10 . SING CG CD N N 10 . 31266 ORN 11 . SING CG HG2 N N 11 . 31266 ORN 12 . SING CG HG3 N N 12 . 31266 ORN 13 . SING CD NE N N 13 . 31266 ORN 14 . SING CD HD2 N N 14 . 31266 ORN 15 . SING CD HD3 N N 15 . 31266 ORN 16 . SING NE HE1 N N 16 . 31266 ORN 17 . SING NE HE2 N N 17 . 31266 ORN 18 . DOUB C O N N 18 . 31266 ORN 19 . SING C OXT N N 19 . 31266 ORN 20 . SING OXT HXT N N 20 . 31266 ORN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31266 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '2.2 mM Peptide MC4H-MeAMeH, 50 mM KPi (Phosphate Buffer) pH 6.9, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Peptide MC4H-MeAMeH' 'natural abundance' . . 1 $entity_1 . . 2.2 . . mM . . . . 31266 1 2 'KPi (Phosphate Buffer) pH 6.9' 'natural abundance' . . . . . . 50 . . mM . . . . 31266 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 31266 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 50 . mM 31266 1 pH 6.9 . pH 31266 1 pressure 1 . atm 31266 1 temperature 280 . K 31266 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31266 _Software.ID 1 _Software.Type . _Software.Name Amber _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, and Kollman' . . 31266 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31266 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31266 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 31266 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31266 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 31266 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 31266 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE III' . 750 . . . 31266 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 31266 _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-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31266 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31266 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 31266 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 H 1 TMS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . 31266 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 31266 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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-1H NOESY' . . . 31266 1 2 '2D 1H-1H TOCSY' . . . 31266 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 PHE H H 1 8.080 0.020 . 1 . . . . A 1 PHE H1 . 31266 1 2 . 1 . 1 1 1 PHE HA H 1 4.460 0.020 . 1 . . . . A 1 PHE HA . 31266 1 3 . 1 . 1 1 1 PHE HB2 H 1 2.630 0.020 . 2 . . . . A 1 PHE HB2 . 31266 1 4 . 1 . 1 1 1 PHE HB3 H 1 2.560 0.020 . 2 . . . . A 1 PHE HB3 . 31266 1 5 . 1 . 1 1 1 PHE HD1 H 1 6.740 0.020 . 1 . . . . A 1 PHE HD1 . 31266 1 6 . 1 . 1 1 1 PHE HD2 H 1 6.740 0.020 . 1 . . . . A 1 PHE HD2 . 31266 1 7 . 1 . 1 1 1 PHE HE1 H 1 6.920 0.020 . 1 . . . . A 1 PHE HE1 . 31266 1 8 . 1 . 1 1 1 PHE HE2 H 1 6.920 0.020 . 1 . . . . A 1 PHE HE2 . 31266 1 9 . 1 . 1 1 1 PHE HZ H 1 6.880 0.020 . 1 . . . . A 1 PHE HZ . 31266 1 10 . 1 . 1 2 2 HIS H H 1 8.130 0.020 . 1 . . . . A 2 HIS H . 31266 1 11 . 1 . 1 2 2 HIS HA H 1 4.390 0.020 . 1 . . . . A 2 HIS HA . 31266 1 12 . 1 . 1 2 2 HIS HB2 H 1 2.600 0.020 . 2 . . . . A 2 HIS HB2 . 31266 1 13 . 1 . 1 2 2 HIS HB3 H 1 2.770 0.020 . 2 . . . . A 2 HIS HB3 . 31266 1 14 . 1 . 1 2 2 HIS HD2 H 1 6.640 0.020 . 1 . . . . A 2 HIS HD2 . 31266 1 15 . 1 . 1 2 2 HIS HE1 H 1 7.690 0.020 . 1 . . . . A 2 HIS HE1 . 31266 1 16 . 1 . 1 3 3 SER H H 1 8.310 0.020 . 1 . . . . A 3 SER H . 31266 1 17 . 1 . 1 3 3 SER HA H 1 4.210 0.020 . 1 . . . . A 3 SER HA . 31266 1 18 . 1 . 1 3 3 SER HB2 H 1 3.410 0.020 . 2 . . . . A 3 SER HB2 . 31266 1 19 . 1 . 1 3 3 SER HB3 H 1 3.500 0.020 . 2 . . . . A 3 SER HB3 . 31266 1 20 . 1 . 1 4 4 HIS H H 1 8.410 0.020 . 1 . . . . A 4 HIS H . 31266 1 21 . 1 . 1 4 4 HIS HA H 1 4.340 0.020 . 1 . . . . A 4 HIS HA . 31266 1 22 . 1 . 1 4 4 HIS HB2 H 1 2.720 0.020 . 2 . . . . A 4 HIS HB2 . 31266 1 23 . 1 . 1 4 4 HIS HB3 H 1 2.870 0.020 . 2 . . . . A 4 HIS HB3 . 31266 1 24 . 1 . 1 4 4 HIS HD2 H 1 6.780 0.020 . 1 . . . . A 4 HIS HD2 . 31266 1 25 . 1 . 1 4 4 HIS HE1 H 1 7.830 0.020 . 1 . . . . A 4 HIS HE1 . 31266 1 26 . 1 . 1 5 5 ORN HA H 1 3.690 0.020 . 1 . . . . A 5 ORN HA . 31266 1 27 . 1 . 1 5 5 ORN HB2 H 1 1.430 0.020 . 2 . . . . A 5 ORN HB2 . 31266 1 28 . 1 . 1 5 5 ORN HB3 H 1 1.450 0.020 . 2 . . . . A 5 ORN HB3 . 31266 1 29 . 1 . 1 5 5 ORN HD2 H 1 2.780 0.020 . 2 . . . . A 5 ORN HD2 . 31266 1 30 . 1 . 1 5 5 ORN HD3 H 1 3.010 0.020 . 2 . . . . A 5 ORN HD3 . 31266 1 31 . 1 . 1 5 5 ORN HE1 H 1 7.970 0.020 . 1 . . . . A 5 ORN HE1 . 31266 1 32 . 1 . 1 5 5 ORN HE2 H 1 7.970 0.020 . 1 . . . . A 5 ORN HE2 . 31266 1 33 . 1 . 1 5 5 ORN HG2 H 1 1.200 0.020 . 2 . . . . A 5 ORN HG2 . 31266 1 34 . 1 . 1 5 5 ORN HG3 H 1 1.230 0.020 . 2 . . . . A 5 ORN HG3 . 31266 1 35 . 1 . 1 6 6 PHE H H 1 8.070 0.020 . 1 . . . . A 6 PHE H . 31266 1 36 . 1 . 1 6 6 PHE HA H 1 4.470 0.020 . 1 . . . . A 6 PHE HA . 31266 1 37 . 1 . 1 6 6 PHE HB2 H 1 2.660 0.020 . 2 . . . . A 6 PHE HB2 . 31266 1 38 . 1 . 1 6 6 PHE HB3 H 1 2.730 0.020 . 2 . . . . A 6 PHE HB3 . 31266 1 39 . 1 . 1 6 6 PHE HD1 H 1 6.830 0.020 . 1 . . . . A 6 PHE HD1 . 31266 1 40 . 1 . 1 6 6 PHE HD2 H 1 6.830 0.020 . 1 . . . . A 6 PHE HD2 . 31266 1 41 . 1 . 1 6 6 PHE HE1 H 1 6.870 0.020 . 1 . . . . A 6 PHE HE1 . 31266 1 42 . 1 . 1 6 6 PHE HE2 H 1 6.870 0.020 . 1 . . . . A 6 PHE HE2 . 31266 1 43 . 1 . 1 6 6 PHE HZ H 1 6.950 0.020 . 1 . . . . A 6 PHE HZ . 31266 1 44 . 1 . 1 7 7 ILE H H 1 8.120 0.020 . 1 . . . . A 7 ILE H . 31266 1 45 . 1 . 1 7 7 ILE HA H 1 3.910 0.020 . 1 . . . . A 7 ILE HA . 31266 1 46 . 1 . 1 7 7 ILE HB H 1 1.370 0.020 . 1 . . . . A 7 ILE HB . 31266 1 47 . 1 . 1 7 7 ILE HG12 H 1 1.070 0.020 . 2 . . . . A 7 ILE HG12 . 31266 1 48 . 1 . 1 7 7 ILE HG13 H 1 1.070 0.020 . 2 . . . . A 7 ILE HG13 . 31266 1 49 . 1 . 1 7 7 ILE HG21 H 1 0.440 0.020 . 1 . . . . A 7 ILE HG21 . 31266 1 50 . 1 . 1 7 7 ILE HG22 H 1 0.440 0.020 . 1 . . . . A 7 ILE HG22 . 31266 1 51 . 1 . 1 7 7 ILE HG23 H 1 0.440 0.020 . 1 . . . . A 7 ILE HG23 . 31266 1 52 . 1 . 1 7 7 ILE HD11 H 1 0.730 0.020 . 1 . . . . A 7 ILE HD11 . 31266 1 53 . 1 . 1 7 7 ILE HD12 H 1 0.730 0.020 . 1 . . . . A 7 ILE HD12 . 31266 1 54 . 1 . 1 7 7 ILE HD13 H 1 0.730 0.020 . 1 . . . . A 7 ILE HD13 . 31266 1 55 . 1 . 1 8 8 MHS H H 1 8.470 0.020 . 1 . . . . A 8 MHS H . 31266 1 56 . 1 . 1 8 8 MHS HA H 1 4.240 0.020 . 1 . . . . A 8 MHS HA . 31266 1 57 . 1 . 1 8 8 MHS HB2 H 1 2.700 0.020 . 2 . . . . A 8 MHS HB2 . 31266 1 58 . 1 . 1 8 8 MHS HB3 H 1 2.820 0.020 . 2 . . . . A 8 MHS HB3 . 31266 1 59 . 1 . 1 8 8 MHS HD2 H 1 6.620 0.020 . 1 . . . . A 8 MHS HD2 . 31266 1 60 . 1 . 1 8 8 MHS HE1 H 1 7.760 0.020 . 1 . . . . A 8 MHS HE1 . 31266 1 61 . 1 . 1 8 8 MHS HM1 H 1 3.360 0.020 . 1 . . . . A 8 MHS HM1 . 31266 1 62 . 1 . 1 8 8 MHS HM2 H 1 3.360 0.020 . 1 . . . . A 8 MHS HM2 . 31266 1 63 . 1 . 1 8 8 MHS HM3 H 1 3.360 0.020 . 1 . . . . A 8 MHS HM3 . 31266 1 64 . 1 . 1 9 9 MAA HA H 1 4.480 0.020 . 1 . . . . A 9 MAA HA . 31266 1 65 . 1 . 1 9 9 MAA HB1 H 1 0.830 0.020 . 1 . . . . A 9 MAA HB1 . 31266 1 66 . 1 . 1 9 9 MAA HB2 H 1 0.830 0.020 . 1 . . . . A 9 MAA HB2 . 31266 1 67 . 1 . 1 9 9 MAA HB3 H 1 0.830 0.020 . 1 . . . . A 9 MAA HB3 . 31266 1 68 . 1 . 1 9 9 MAA HM1 H 1 2.550 0.020 . 1 . . . . A 9 MAA HM1 . 31266 1 69 . 1 . 1 9 9 MAA HM2 H 1 2.550 0.020 . 1 . . . . A 9 MAA HM2 . 31266 1 70 . 1 . 1 9 9 MAA HM3 H 1 2.550 0.020 . 1 . . . . A 9 MAA HM3 . 31266 1 71 . 1 . 1 10 10 HIS H H 1 7.880 0.020 . 1 . . . . A 10 HIS H . 31266 1 72 . 1 . 1 10 10 HIS HA H 1 4.200 0.020 . 1 . . . . A 10 HIS HA . 31266 1 73 . 1 . 1 10 10 HIS HB2 H 1 2.480 0.020 . 2 . . . . A 10 HIS HB2 . 31266 1 74 . 1 . 1 10 10 HIS HB3 H 1 2.640 0.020 . 2 . . . . A 10 HIS HB3 . 31266 1 75 . 1 . 1 10 10 HIS HD2 H 1 6.560 0.020 . 1 . . . . A 10 HIS HD2 . 31266 1 76 . 1 . 1 10 10 HIS HE1 H 1 7.780 0.020 . 1 . . . . A 10 HIS HE1 . 31266 1 77 . 1 . 1 11 11 ORN HA H 1 3.700 0.020 . 1 . . . . A 11 ORN HA . 31266 1 78 . 1 . 1 11 11 ORN HB2 H 1 1.430 0.020 . 2 . . . . A 11 ORN HB2 . 31266 1 79 . 1 . 1 11 11 ORN HB3 H 1 1.330 0.020 . 2 . . . . A 11 ORN HB3 . 31266 1 80 . 1 . 1 11 11 ORN HD2 H 1 2.710 0.020 . 2 . . . . A 11 ORN HD2 . 31266 1 81 . 1 . 1 11 11 ORN HD3 H 1 3.080 0.020 . 2 . . . . A 11 ORN HD3 . 31266 1 82 . 1 . 1 11 11 ORN HE1 H 1 7.920 0.020 . 1 . . . . A 11 ORN HE1 . 31266 1 83 . 1 . 1 11 11 ORN HE2 H 1 7.920 0.020 . 1 . . . . A 11 ORN HE2 . 31266 1 84 . 1 . 1 11 11 ORN HG2 H 1 1.220 0.020 . 2 . . . . A 11 ORN HG2 . 31266 1 85 . 1 . 1 11 11 ORN HG3 H 1 1.150 0.020 . 2 . . . . A 11 ORN HG3 . 31266 1 86 . 1 . 1 12 12 TRP H H 1 8.010 0.020 . 1 . . . . A 12 TRP H . 31266 1 87 . 1 . 1 12 12 TRP HA H 1 4.470 0.020 . 1 . . . . A 12 TRP HA . 31266 1 88 . 1 . 1 12 12 TRP HB2 H 1 2.830 0.020 . 2 . . . . A 12 TRP HB2 . 31266 1 89 . 1 . 1 12 12 TRP HB3 H 1 2.860 0.020 . 2 . . . . A 12 TRP HB3 . 31266 1 90 . 1 . 1 12 12 TRP HD1 H 1 6.830 0.020 . 1 . . . . A 12 TRP HD1 . 31266 1 91 . 1 . 1 12 12 TRP HE1 H 1 9.870 0.020 . 1 . . . . A 12 TRP HE1 . 31266 1 92 . 1 . 1 12 12 TRP HE3 H 1 7.200 0.020 . 1 . . . . A 12 TRP HE3 . 31266 1 93 . 1 . 1 12 12 TRP HZ2 H 1 7.060 0.020 . 1 . . . . A 12 TRP HZ2 . 31266 1 94 . 1 . 1 12 12 TRP HZ3 H 1 6.520 0.020 . 1 . . . . A 12 TRP HZ3 . 31266 1 95 . 1 . 1 12 12 TRP HH2 H 1 6.950 0.020 . 1 . . . . A 12 TRP HH2 . 31266 1 stop_ save_