data_35045 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 35045 _Entry.Title ; Peptide-Conjugated Aggregation-Induced-Emission (AIE) Fluorophore DS-TPO-PRO-ALA-NH2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2026-03-18 _Entry.Accession_date 2026-03-18 _Entry.Last_release_date 2026-08-15 _Entry.Original_release_date 2026-08-15 _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 C. Beuck C. . . . 35045 2 D. Seifert D. . . . 35045 3 P. Bayer P. . . . 35045 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Aggregation-Induced-Emission (AIE) Fluorophore' . 35045 'Protein Binding' . 35045 'Synthetic Amino Acid' . 35045 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 35045 spectral_peak_list 1 35045 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 52 35045 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2026-10-21 . original BMRB . 35045 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 29KP 'BMRB Entry Tracking System' 35045 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 35045 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 42889470 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Solution structure of a peptide-conjugated aggregation-induced-emission (AIE) fluorophore bound to a protein ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'RSC Chem. Biol.' _Citation.Journal_name_full 'RSC chemical biology' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 2633-0679 _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 2026 _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 Daniel Seifert D. . . . 35045 1 2 Matthias Hayduk M. . . . 35045 1 3 Torsten Herrmann T. . . . 35045 1 4 David Podlesainski D. . . 0000-0002-1111-8042 35045 1 5 Jill Rohde J. . . . 35045 1 6 Jurgen Linders J. . . . 35045 1 7 Markus Kaiser M. . . 0000-0002-6540-8520 35045 1 8 Peter Bayer P. . . 0000-0003-0435-7202 35045 1 9 Jens Voskuhl J. . . 0000-0002-9612-2306 35045 1 10 Christine Beuck C. . . 0000-0001-7513-7384 35045 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 35045 _Assembly.ID 1 _Assembly.Name DS-TPO-PRO-ALA-NH2 _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 1 yes . . . . . . 35045 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 35045 _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 1 _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XAXPAX ; _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 6 _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 976.072 _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 . A1J2X . 35045 1 2 . ALA . 35045 1 3 . TPO . 35045 1 4 . PRO . 35045 1 5 . ALA . 35045 1 6 . NH2 . 35045 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 . A1J2X 1 1 35045 1 . ALA 2 2 35045 1 . TPO 3 3 35045 1 . PRO 4 4 35045 1 . ALA 5 5 35045 1 . NH2 6 6 35045 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 35045 _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 . . . . . . . . . . . . . 35045 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 35045 _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 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 35045 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_A1J2X _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_A1J2X _Chem_comp.Entry_ID 35045 _Chem_comp.ID A1J2X _Chem_comp.Provenance . _Chem_comp.Name ; 2-[4-[(1-methyl-1,2,3-triazol-4-yl)methoxy]phenyl]sulfanyl-5-[4-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phenyl]sulfanyl-benzene-1,4-dicarbonitrile ; _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code A1J2X _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge . _Chem_comp.Paramagnetic . _Chem_comp.Aromatic . _Chem_comp.Formula 'C29 H29 N6 O2 S2 1' _Chem_comp.Formula_weight 557.710 _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _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_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 . . C . . N . . . . . yes . . . . . . . . . . . . . . 1 . 35045 A1J2X C2 . C2 . . C . . N . . . . . yes . . . . . . . . . . . . . . 2 . 35045 A1J2X C3 . C3 . . C . . N . . . . . no . . . . . . . . . . . . . . 3 . 35045 A1J2X C4 . C4 . . C . . N . . . . . yes . . . . . . . . . . . . . . 4 . 35045 A1J2X C5 . C5 . . C . . N . . . . . yes . . . . . . . . . . . . . . 5 . 35045 A1J2X C6 . C6 . . C . . N . . . . . yes . . . . . . . . . . . . . . 6 . 35045 A1J2X C7 . C7 . . C . . N . . . . . yes . . . . . . . . . . . . . . 7 . 35045 A1J2X O1 . O1 . . O . . N . . . . . no . . . . . . . . . . . . . . 8 . 35045 A1J2X O2 . O2 . . O . . N . . . . . no . . . . . . . . . . . . . . 9 . 35045 A1J2X C8 . C8 . . C . . N . . . . . yes . . . . . . . . . . . . . . 10 . 35045 A1J2X C9 . C9 . . C . . N . . . . . yes . . . . . . . . . . . . . . 11 . 35045 A1J2X C10 . C10 . . C . . N . . . . . yes . . . . . . . . . . . . . . 12 . 35045 A1J2X CG . CG . . C . . N . . . . . no . . . . . . . . . . . . . . 13 . 35045 A1J2X N1 . N1 . . N . . N . . . . . yes . . . . . . . . . . . . . . 14 . 35045 A1J2X S1 . S1 . . S . . N . . . . . no . . . . . . . . . . . . . . 15 . 35045 A1J2X N2 . N2 . . N . . N . . . . . yes . . . . . . . . . . . . . . 16 . 35045 A1J2X S2 . S2 . . S . . N . . . . . no . . . . . . . . . . . . . . 17 . 35045 A1J2X N3 . N3 . . N . . N . . . . . yes . . . . . . . . . . . . . . 18 . 35045 A1J2X N4 . N4 . . N . . N . . . . . no . . . . . . . . . . . . . . 19 . 35045 A1J2X N5 . N5 . . N . . N . . . . . no . . . . . . . . . . . . . . 20 . 35045 A1J2X N6 . N6 . . N . . N . . . . . no . . . . . . . . . . . . . . 21 . 35045 A1J2X C11 . C11 . . C . . N . . . . . yes . . . . . . . . . . . . . . 22 . 35045 A1J2X C12 . C12 . . C . . N . . . . . yes . . . . . . . . . . . . . . 23 . 35045 A1J2X C13 . C13 . . C . . N . . . . . yes . . . . . . . . . . . . . . 24 . 35045 A1J2X C14 . C14 . . C . . N . . . . . yes . . . . . . . . . . . . . . 25 . 35045 A1J2X C15 . C15 . . C . . N . . . . . yes . . . . . . . . . . . . . . 26 . 35045 A1J2X C16 . C16 . . C . . N . . . . . no . . . . . . . . . . . . . . 27 . 35045 A1J2X C17 . C17 . . C . . N . . . . . no . . . . . . . . . . . . . . 28 . 35045 A1J2X C18 . C18 . . C . . N . . . . . yes . . . . . . . . . . . . . . 29 . 35045 A1J2X C19 . C19 . . C . . N . . . . . yes . . . . . . . . . . . . . . 30 . 35045 A1J2X C20 . C20 . . C . . N . . . . . yes . . . . . . . . . . . . . . 31 . 35045 A1J2X C21 . C21 . . C . . N . . . . . yes . . . . . . . . . . . . . . 32 . 35045 A1J2X C22 . C22 . . C . . N . . . . . yes . . . . . . . . . . . . . . 33 . 35045 A1J2X C23 . C23 . . C . . N . . . . . yes . . . . . . . . . . . . . . 34 . 35045 A1J2X C24 . C24 . . C . . N . . . . . no . . . . . . . . . . . . . . 35 . 35045 A1J2X C25 . C25 . . C . . N . . . . . no . . . . . . . . . . . . . . 36 . 35045 A1J2X C26 . C26 . . C . . N . . . . . no . . . . . . . . . . . . . . 37 . 35045 A1J2X C27 . C27 . . C . . N . . . . . no . . . . . . . . . . . . . . 38 . 35045 A1J2X C28 . C28 . . C . . N . . . . . no . . . . . . . . . . . . . . 39 . 35045 A1J2X H1 . H1 . . H . . N . . . . . no . . . . . . . . . . . . . . 40 . 35045 A1J2X H31 . H31 . . H . . N . . . . . no . . . . . . . . . . . . . . 41 . 35045 A1J2X H32 . H32 . . H . . N . . . . . no . . . . . . . . . . . . . . 42 . 35045 A1J2X H5 . H5 . . H . . N . . . . . no . . . . . . . . . . . . . . 43 . 35045 A1J2X H6 . H6 . . H . . N . . . . . no . . . . . . . . . . . . . . 44 . 35045 A1J2X H8 . H8 . . H . . N . . . . . no . . . . . . . . . . . . . . 45 . 35045 A1J2X H9 . H9 . . H . . N . . . . . no . . . . . . . . . . . . . . 46 . 35045 A1J2X HG2 . HG2 . . H . . N . . . . . no . . . . . . . . . . . . . . 47 . 35045 A1J2X H2 . H2 . . H . . N . . . . . no . . . . . . . . . . . . . . 48 . 35045 A1J2X HG3 . HG3 . . H . . N . . . . . no . . . . . . . . . . . . . . 49 . 35045 A1J2X H11 . H11 . . H . . N . . . . . no . . . . . . . . . . . . . . 50 . 35045 A1J2X H14 . H14 . . H . . N . . . . . no . . . . . . . . . . . . . . 51 . 35045 A1J2X H19 . H19 . . H . . N . . . . . no . . . . . . . . . . . . . . 52 . 35045 A1J2X H20 . H20 . . H . . N . . . . . no . . . . . . . . . . . . . . 53 . 35045 A1J2X H22 . H22 . . H . . N . . . . . no . . . . . . . . . . . . . . 54 . 35045 A1J2X H23 . H23 . . H . . N . . . . . no . . . . . . . . . . . . . . 55 . 35045 A1J2X H243 . H243 . . H . . N . . . . . no . . . . . . . . . . . . . . 56 . 35045 A1J2X H242 . H242 . . H . . N . . . . . no . . . . . . . . . . . . . . 57 . 35045 A1J2X H252 . H252 . . H . . N . . . . . no . . . . . . . . . . . . . . 58 . 35045 A1J2X H253 . H253 . . H . . N . . . . . no . . . . . . . . . . . . . . 59 . 35045 A1J2X H261 . H261 . . H . . N . . . . . no . . . . . . . . . . . . . . 60 . 35045 A1J2X H263 . H263 . . H . . N . . . . . no . . . . . . . . . . . . . . 61 . 35045 A1J2X H262 . H262 . . H . . N . . . . . no . . . . . . . . . . . . . . 62 . 35045 A1J2X H272 . H272 . . H . . N . . . . . no . . . . . . . . . . . . . . 63 . 35045 A1J2X H271 . H271 . . H . . N . . . . . no . . . . . . . . . . . . . . 64 . 35045 A1J2X H273 . H273 . . H . . N . . . . . no . . . . . . . . . . . . . . 65 . 35045 A1J2X H282 . H282 . . H . . N . . . . . no . . . . . . . . . . . . . . 66 . 35045 A1J2X H281 . H281 . . H . . N . . . . . no . . . . . . . . . . . . . . 67 . 35045 A1J2X H283 . H283 . . H . . N . . . . . no . . . . . . . . . . . . . . 68 . 35045 A1J2X 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 CG N1 no N 1 . 35045 A1J2X 2 . SING N1 N2 yes N 2 . 35045 A1J2X 3 . SING N1 C1 yes N 3 . 35045 A1J2X 4 . DOUB N2 N3 yes N 4 . 35045 A1J2X 5 . DOUB C1 C2 yes N 5 . 35045 A1J2X 6 . SING N3 C2 yes N 6 . 35045 A1J2X 7 . SING C2 C3 no N 7 . 35045 A1J2X 8 . SING C27 N6 no N 8 . 35045 A1J2X 9 . SING C3 O1 no N 9 . 35045 A1J2X 10 . SING N6 C25 no N 10 . 35045 A1J2X 11 . SING N6 C26 no N 11 . 35045 A1J2X 12 . SING N6 C28 no N 12 . 35045 A1J2X 13 . SING C25 C24 no N 13 . 35045 A1J2X 14 . SING O1 C4 no N 14 . 35045 A1J2X 15 . DOUB C4 C9 yes N 15 . 35045 A1J2X 16 . SING C4 C5 yes N 16 . 35045 A1J2X 17 . SING C24 O2 no N 17 . 35045 A1J2X 18 . SING O2 C21 no N 18 . 35045 A1J2X 19 . SING C9 C8 yes N 19 . 35045 A1J2X 20 . DOUB C5 C6 yes N 20 . 35045 A1J2X 21 . DOUB C20 C21 yes N 21 . 35045 A1J2X 22 . SING C20 C19 yes N 22 . 35045 A1J2X 23 . SING C21 C22 yes N 23 . 35045 A1J2X 24 . DOUB C8 C7 yes N 24 . 35045 A1J2X 25 . SING C6 C7 yes N 25 . 35045 A1J2X 26 . DOUB C19 C18 yes N 26 . 35045 A1J2X 27 . DOUB C22 C23 yes N 27 . 35045 A1J2X 28 . TRIP N5 C17 no N 28 . 35045 A1J2X 29 . SING C7 S1 no N 29 . 35045 A1J2X 30 . SING C17 C12 no N 30 . 35045 A1J2X 31 . SING C18 C23 yes N 31 . 35045 A1J2X 32 . SING C18 S2 no N 32 . 35045 A1J2X 33 . DOUB C11 C12 yes N 33 . 35045 A1J2X 34 . SING C11 C10 yes N 34 . 35045 A1J2X 35 . SING C12 C13 yes N 35 . 35045 A1J2X 36 . SING S1 C10 no N 36 . 35045 A1J2X 37 . DOUB C10 C15 yes N 37 . 35045 A1J2X 38 . SING C13 S2 no N 38 . 35045 A1J2X 39 . DOUB C13 C14 yes N 39 . 35045 A1J2X 40 . SING C15 C14 yes N 40 . 35045 A1J2X 41 . SING C15 C16 no N 41 . 35045 A1J2X 42 . TRIP C16 N4 no N 42 . 35045 A1J2X 43 . SING C1 H1 no N 43 . 35045 A1J2X 44 . SING C3 H31 no N 44 . 35045 A1J2X 45 . SING C3 H32 no N 45 . 35045 A1J2X 46 . SING C5 H5 no N 46 . 35045 A1J2X 47 . SING C6 H6 no N 47 . 35045 A1J2X 48 . SING C8 H8 no N 48 . 35045 A1J2X 49 . SING C9 H9 no N 49 . 35045 A1J2X 50 . SING CG HG2 no N 50 . 35045 A1J2X 51 . SING CG H2 no N 51 . 35045 A1J2X 52 . SING CG HG3 no N 52 . 35045 A1J2X 53 . SING C11 H11 no N 53 . 35045 A1J2X 54 . SING C14 H14 no N 54 . 35045 A1J2X 55 . SING C19 H19 no N 55 . 35045 A1J2X 56 . SING C20 H20 no N 56 . 35045 A1J2X 57 . SING C22 H22 no N 57 . 35045 A1J2X 58 . SING C23 H23 no N 58 . 35045 A1J2X 59 . SING C24 H243 no N 59 . 35045 A1J2X 60 . SING C24 H242 no N 60 . 35045 A1J2X 61 . SING C25 H252 no N 61 . 35045 A1J2X 62 . SING C25 H253 no N 62 . 35045 A1J2X 63 . SING C26 H261 no N 63 . 35045 A1J2X 64 . SING C26 H263 no N 64 . 35045 A1J2X 65 . SING C26 H262 no N 65 . 35045 A1J2X 66 . SING C27 H272 no N 66 . 35045 A1J2X 67 . SING C27 H271 no N 67 . 35045 A1J2X 68 . SING C27 H273 no N 68 . 35045 A1J2X 69 . SING C28 H282 no N 69 . 35045 A1J2X 70 . SING C28 H281 no N 70 . 35045 A1J2X 71 . SING C28 H283 no N 71 . 35045 A1J2X stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 35045 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/H3N/h1H3 InChI InChI 1.02b 35045 NH2 N SMILES ACDLabs 10.04 35045 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 35045 NH2 [NH2] SMILES CACTVS 3.341 35045 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 35045 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 35045 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 35045 NH2 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 35045 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 35045 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 35045 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 35045 NH2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN1 N N 1 . 35045 NH2 2 . SING N HN2 N N 2 . 35045 NH2 stop_ save_ save_chem_comp_TPO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TPO _Chem_comp.Entry_ID 35045 _Chem_comp.ID TPO _Chem_comp.Provenance PDB _Chem_comp.Name PHOSPHOTHREONINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code TPO _Chem_comp.PDB_code TPO _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 T _Chem_comp.Three_letter_code TPO _Chem_comp.Number_atoms_all 22 _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/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/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 THR _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 PHOSPHONOTHREONINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H10 N O6 P' _Chem_comp.Formula_weight 199.099 _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 1FMO _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(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 35045 TPO C[C@@H](O[P](O)(O)=O)[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 35045 TPO C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 35045 TPO C[CH](O[P](O)(O)=O)[CH](N)C(O)=O SMILES CACTVS 3.341 35045 TPO InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1 InChI InChI 1.03 35045 TPO O=P(O)(O)OC(C(N)C(=O)O)C SMILES ACDLabs 10.04 35045 TPO USRGIUJOYOXOQJ-GBXIJSLDSA-N InChIKey InChI 1.03 35045 TPO 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,3R)-2-amino-3-phosphonooxy-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 35045 TPO O-phosphono-L-threonine 'SYSTEMATIC NAME' ACDLabs 10.04 35045 TPO 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 . . . . 21.891 . 2.133 . -14.748 . 1.153 -1.040 2.377 1 . 35045 TPO CA CA CA CA . C . . S 0 . . . 1 N N . . . . 22.318 . 2.994 . -13.673 . 0.572 0.199 1.844 2 . 35045 TPO CB CB CB CB . C . . R 0 . . . 1 N N . . . . 21.313 . 4.075 . -13.361 . 1.111 0.449 0.434 3 . 35045 TPO CG2 CG2 CG2 CG2 . C . . N 0 . . . 1 N N . . . . 21.837 . 5.045 . -12.302 . 2.634 0.580 0.485 4 . 35045 TPO OG1 OG1 OG1 OG1 . O . . N 0 . . . 1 N N . . . . 20.898 . 4.716 . -14.523 . 0.755 -0.645 -0.412 5 . 35045 TPO P P P P . P . . N 0 . . . 1 N N . . . . 19.424 . 4.424 . -14.993 . -0.142 -0.039 -1.603 6 . 35045 TPO O1P O1P O1P O1P . O . . N 0 . . . 1 N N . . . . 19.358 . 5.014 . -16.321 . 0.644 0.968 -2.350 7 . 35045 TPO O2P O2P O2P O2P . O . . N 0 . . . 1 N N . . . . 19.243 . 2.986 . -14.834 . -0.580 -1.224 -2.601 8 . 35045 TPO O3P O3P O3P O3P . O . . N 0 . . . 1 N N . . . . 18.506 . 5.082 . -14.021 . -1.456 0.656 -0.985 9 . 35045 TPO C C C C . C . . N 0 . . . 1 N N . . . . 22.539 . 2.278 . -12.384 . -0.927 0.070 1.794 10 . 35045 TPO O O O O . O . . N 0 . . . 1 N N . . . . 21.778 . 1.390 . -12.005 . -1.435 -1.012 1.626 11 . 35045 TPO OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 23.582 . 2.721 . -11.720 . -1.700 1.159 1.935 12 . 35045 TPO H H H H . H . . N 0 . . . 1 N N . . . . 22.570 . 1.402 . -14.958 . 2.154 -0.949 2.296 13 . 35045 TPO H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . 21.663 . 2.673 . -15.582 . 0.877 -1.782 1.751 14 . 35045 TPO HA HA HA HA . H . . N 0 . . . 1 N N . . . . 23.275 . 3.418 . -14.056 . 0.844 1.034 2.490 15 . 35045 TPO HB HB HB HB . H . . N 0 . . . 1 N N . . . . 20.410 . 3.593 . -12.916 . 0.680 1.369 0.039 16 . 35045 TPO HG21 HG21 HG21 1HG2 . H . . N 0 . . . 0 N N . . . . 21.094 . 5.844 . -12.071 . 3.065 -0.339 0.881 17 . 35045 TPO HG22 HG22 HG22 2HG2 . H . . N 0 . . . 0 N N . . . . 22.154 . 4.506 . -11.378 . 3.018 0.758 -0.518 18 . 35045 TPO HG23 HG23 HG23 3HG2 . H . . N 0 . . . 0 N N . . . . 22.821 . 5.477 . -12.598 . 2.906 1.415 1.131 19 . 35045 TPO HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 N N . . . . 18.353 . 2.809 . -15.117 . -1.114 -0.819 -3.298 20 . 35045 TPO HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 N N . . . . 17.616 . 4.905 . -14.304 . -1.938 -0.033 -0.509 21 . 35045 TPO HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 23.722 . 2.264 . -10.898 . -2.662 1.076 1.902 22 . 35045 TPO 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 . 35045 TPO 2 . SING N H N N 2 . 35045 TPO 3 . SING N H2 N N 3 . 35045 TPO 4 . SING CA CB N N 4 . 35045 TPO 5 . SING CA C N N 5 . 35045 TPO 6 . SING CA HA N N 6 . 35045 TPO 7 . SING CB CG2 N N 7 . 35045 TPO 8 . SING CB OG1 N N 8 . 35045 TPO 9 . SING CB HB N N 9 . 35045 TPO 10 . SING CG2 HG21 N N 10 . 35045 TPO 11 . SING CG2 HG22 N N 11 . 35045 TPO 12 . SING CG2 HG23 N N 12 . 35045 TPO 13 . SING OG1 P N N 13 . 35045 TPO 14 . DOUB P O1P N N 14 . 35045 TPO 15 . SING P O2P N N 15 . 35045 TPO 16 . SING P O3P N N 16 . 35045 TPO 17 . SING O2P HOP2 N N 17 . 35045 TPO 18 . SING O3P HOP3 N N 18 . 35045 TPO 19 . DOUB C O N N 19 . 35045 TPO 20 . SING C OXT N N 20 . 35045 TPO 21 . SING OXT HXT N N 21 . 35045 TPO stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 35045 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1.0 mM L-Homoalanine-O-Phospho-L-Threonine-L-Proline-L-Alanine-Amide conjugated para-phenol-thioterephthalonitrile, 90 % H2O, 10 % [U-2H] D2O, 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 unit_1 'natural abundance' . . 1 $entity_1 . . 1.0 . . mM . . . . 35045 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 35045 1 3 D2O [U-2H] . . . . . . 10 . . % . . . . 35045 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 35045 _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' 0 . mM 35045 1 pH 7.0 . pH 35045 1 pressure 1 . bar 35045 1 temperature 298 . K 35045 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 35045 _Software.ID 1 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 35045 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 35045 1 'peak picking' . 35045 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 35045 _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' . . 35045 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 35045 2 'structure calculation' . 35045 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 35045 _Software.ID 3 _Software.Type . _Software.Name XEASY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 35045 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 35045 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 35045 _Software.ID 4 _Software.Type . _Software.Name TopSpin _Software.Version 3.5 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 35045 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 35045 4 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 35045 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'with TCN Cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE II' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 35045 _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 II' . 700 . . . 35045 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 35045 _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-NOESY no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 35045 1 2 '1D-1H Spectrum' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 35045 1 3 2D-COSY no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 35045 1 4 2D-TOCSY no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 35045 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 35045 _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 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 35045 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 35045 _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-NOESY . . . 35045 1 2 '1D-1H Spectrum' . . . 35045 1 3 2D-COSY . . . 35045 1 4 2D-TOCSY . . . 35045 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 A1J2X H1 H 1 8.117 0.02 . 1 . . . . 1 1 A1J2X H1 . 35045 1 2 . 1 . 1 1 1 A1J2X H5 H 1 7.059 0.02 . 4 1 . . . 1 1 A1J2X H5 . 35045 1 3 . 1 . 1 1 1 A1J2X H6 H 1 7.428 0.02 . 4 1 . . . 1 1 A1J2X H6 . 35045 1 4 . 1 . 1 1 1 A1J2X H8 H 1 7.428 0.02 . 4 1 . . . 1 1 A1J2X H8 . 35045 1 5 . 1 . 1 1 1 A1J2X H9 H 1 7.059 0.02 . 1 . . . . 1 1 A1J2X H9 . 35045 1 6 . 1 . 1 1 1 A1J2X H11 H 1 7.252 0.02 . 1 . . . . 1 1 A1J2X H11 . 35045 1 7 . 1 . 1 1 1 A1J2X H14 H 1 7.282 0.02 . 1 . . . . 1 1 A1J2X H14 . 35045 1 8 . 1 . 1 1 1 A1J2X H19 H 1 7.453 0.02 . 4 1 . . . 1 1 A1J2X H19 . 35045 1 9 . 1 . 1 1 1 A1J2X H20 H 1 7.069 0.02 . 4 1 . . . 1 1 A1J2X H20 . 35045 1 10 . 1 . 1 1 1 A1J2X H22 H 1 7.069 0.02 . 4 1 . . . 1 1 A1J2X H22 . 35045 1 11 . 1 . 1 1 1 A1J2X H23 H 1 7.453 0.02 . 1 . . . . 1 1 A1J2X H23 . 35045 1 12 . 1 . 1 1 1 A1J2X H31 H 1 5.178 0.02 . 2 . . . . 1 1 A1J2X H31 . 35045 1 13 . 1 . 1 1 1 A1J2X H32 H 1 5.200 0.02 . 2 . . . . 1 1 A1J2X H32 . 35045 1 14 . 1 . 1 1 1 A1J2X H242 H 1 4.517 0.02 . 2 . . . . 1 1 A1J2X H242 . 35045 1 15 . 1 . 1 1 1 A1J2X H243 H 1 4.517 0.02 . 2 . . . . 1 1 A1J2X H243 . 35045 1 16 . 1 . 1 1 1 A1J2X H252 H 1 3.837 0.02 . 2 . . . . 1 1 A1J2X H252 . 35045 1 17 . 1 . 1 1 1 A1J2X H253 H 1 3.837 0.02 . 2 . . . . 1 1 A1J2X H253 . 35045 1 18 . 1 . 1 1 1 A1J2X H261 H 1 3.245 0.02 . 1 . . . . 1 1 A1J2X H261 . 35045 1 19 . 1 . 1 1 1 A1J2X H262 H 1 3.245 0.02 . 1 . . . . 1 1 A1J2X H262 . 35045 1 20 . 1 . 1 1 1 A1J2X H263 H 1 3.245 0.02 . 1 . . . . 1 1 A1J2X H263 . 35045 1 21 . 1 . 1 1 1 A1J2X H271 H 1 3.245 0.02 . 1 . . . . 1 1 A1J2X H271 . 35045 1 22 . 1 . 1 1 1 A1J2X H272 H 1 3.245 0.02 . 1 . . . . 1 1 A1J2X H272 . 35045 1 23 . 1 . 1 1 1 A1J2X H273 H 1 3.245 0.02 . 1 . . . . 1 1 A1J2X H273 . 35045 1 24 . 1 . 1 1 1 A1J2X H281 H 1 3.245 0.02 . 1 . . . . 1 1 A1J2X H281 . 35045 1 25 . 1 . 1 1 1 A1J2X H282 H 1 3.245 0.02 . 1 . . . . 1 1 A1J2X H282 . 35045 1 26 . 1 . 1 1 1 A1J2X H283 H 1 3.245 0.02 . 1 . . . . 1 1 A1J2X H283 . 35045 1 27 . 1 . 1 1 1 A1J2X HG2 H 1 4.176 0.02 . 4 1 . . . 1 1 A1J2X HG2 . 35045 1 28 . 1 . 1 1 1 A1J2X HG3 H 1 4.176 0.02 . 1 . . . . 1 1 A1J2X HG3 . 35045 1 29 . 1 . 1 2 2 ALA HA H 1 4.567 0.02 . 1 . . . . 1 2 ALA HA . 35045 1 30 . 1 . 1 2 2 ALA HB1 H 1 2.527 0.02 . 1 . . . . 1 2 ALA HB1 . 35045 1 31 . 1 . 1 2 2 ALA HB2 H 1 2.527 0.02 . 1 . . . . 1 2 ALA HB2 . 35045 1 32 . 1 . 1 2 2 ALA HB3 H 1 2.527 0.02 . 1 . . . . 1 2 ALA HB3 . 35045 1 33 . 1 . 1 3 3 TPO H H 1 8.976 0.02 . 1 . . . . 1 3 TPO H . 35045 1 34 . 1 . 1 3 3 TPO HA H 1 4.765 0.02 . 1 . . . . 1 3 TPO HA . 35045 1 35 . 1 . 1 3 3 TPO HB H 1 4.527 0.02 . 1 . . . . 1 3 TPO HB . 35045 1 36 . 1 . 1 3 3 TPO HG21 H 1 1.365 0.02 . 1 . . . . 1 3 TPO HG21 . 35045 1 37 . 1 . 1 3 3 TPO HG22 H 1 1.365 0.02 . 1 . . . . 1 3 TPO HG22 . 35045 1 38 . 1 . 1 3 3 TPO HG23 H 1 1.365 0.02 . 1 . . . . 1 3 TPO HG23 . 35045 1 39 . 1 . 1 4 4 PRO HA H 1 4.393 0.02 . 1 . . . . 1 4 PRO HA . 35045 1 40 . 1 . 1 4 4 PRO HB2 H 1 2.262 0.02 . 2 . . . . 1 4 PRO HB2 . 35045 1 41 . 1 . 1 4 4 PRO HB3 H 1 1.901 0.02 . 2 . . . . 1 4 PRO HB3 . 35045 1 42 . 1 . 1 4 4 PRO HG2 H 1 2.021 0.02 . 2 . . . . 1 4 PRO HG2 . 35045 1 43 . 1 . 1 4 4 PRO HG3 H 1 1.901 0.02 . 2 . . . . 1 4 PRO HG3 . 35045 1 44 . 1 . 1 4 4 PRO HD2 H 1 3.854 0.02 . 2 . . . . 1 4 PRO HD2 . 35045 1 45 . 1 . 1 4 4 PRO HD3 H 1 3.758 0.02 . 2 . . . . 1 4 PRO HD3 . 35045 1 46 . 1 . 1 5 5 ALA H H 1 8.387 0.02 . 1 . . . . 1 5 ALA H . 35045 1 47 . 1 . 1 5 5 ALA HA H 1 4.234 0.02 . 1 . . . . 1 5 ALA HA . 35045 1 48 . 1 . 1 5 5 ALA HB1 H 1 1.346 0.02 . 1 . . . . 1 5 ALA HB1 . 35045 1 49 . 1 . 1 5 5 ALA HB2 H 1 1.346 0.02 . 1 . . . . 1 5 ALA HB2 . 35045 1 50 . 1 . 1 5 5 ALA HB3 H 1 1.346 0.02 . 1 . . . . 1 5 ALA HB3 . 35045 1 51 . 1 . 1 6 6 NH2 HN1 H 1 7.513 0.02 . 2 . . . . 1 6 NH2 HN1 . 35045 1 52 . 1 . 1 6 6 NH2 HN2 H 1 6.962 0.02 . 2 . . . . 1 6 NH2 HN2 . 35045 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 35045 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name 2D-NOESY _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 #FORMAT xeasy2D #INAME 1 H1 #INAME 2 H2 #SPECTRUM NOESY H1 H2 1 8.977 8.981 1 U 6.720000E+04 0.000000E+00 e 0 16 16 #QU 0.972 #SUP 0.97 2 4.760 8.979 1 U 1.040000E+04 0.000000E+00 e 0 17 16 #QU 0.980 #SUP 0.98 3 4.528 8.980 1 U 9.350000E+03 0.000000E+00 e 0 1 16 #VC 0.35252 #QU 0.535 #SUP 0.99 18 16 #VC 0.64748 #QU 0.982 #SUP 0.99 4 4.173 8.980 4 U 2.590000E+04 0.000000E+00 e 0 0 0 5 2.524 8.981 1 U 7.470000E+03 0.000000E+00 e 0 2 16 #QU 0.969 #SUP 0.97 6 1.368 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#VC 0.31281 #QU 0.442 #SUP 0.98 201 1.340 1.348 2 U 4.300000E+06 0.000000E+00 e 0 19 19 #VC 0.36534 #QU 0.565 #SUP 0.99 29 29 #VC 0.63466 #QU 0.981 #SUP 0.99 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . 'not observed' 15.9388 ppm . . . 4.699 . . 35045 1 2 . . H 1 H . 'not observed' 16.00 ppm . . . 4.699 . . 35045 1 stop_ save_