data_31303 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31303 _Entry.Title ; HHQ13 peptide structure in 98% H2SO4 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2026-04-19 _Entry.Accession_date 2026-04-19 _Entry.Last_release_date 2026-08-08 _Entry.Original_release_date 2026-08-08 _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 J. Zhang J. Y. . . 31303 2 M. Hong M. . . . 31303 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DE NOVO PROTEIN' . 31303 'Venus cloud' . 31303 'concentrated sulfuric acid' . 31303 exoplanet . 31303 'protein folding' . 31303 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31303 spectral_peak_list 1 31303 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 45 31303 '15N chemical shifts' 12 31303 '1H chemical shifts' 98 31303 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 . . 2026-09-18 . original BMRB . 31303 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 12UG 'BMRB Entry Tracking System' 31303 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31303 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 42696554 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Peptides adopt stable omega-loop structures in concentrated sulfuric acid ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U. S. A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 123 _Citation.Journal_issue 37 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1091-6490 _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 e2618039123 _Citation.Page_last e2618039123 _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 J. Zhang J. Y. . . 31303 1 2 A. Dregni A. J. . . 31303 1 3 J. Petkowski J. J. . . 31303 1 4 S. Seager S. . . . 31303 1 5 M. Hong M. . . . 31303 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31303 _Assembly.ID 1 _Assembly.Name 'HHQ13 peptide' _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 . . . . . . 31303 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31303 _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 ; XIHAHLQAKLHVQIX ; _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 15 _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 1535.856 _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 0 ACE . 31303 1 2 1 ILE . 31303 1 3 2 HIS . 31303 1 4 3 ALA . 31303 1 5 4 HIS . 31303 1 6 5 LEU . 31303 1 7 6 GLN . 31303 1 8 7 ALA . 31303 1 9 8 LYS . 31303 1 10 9 LEU . 31303 1 11 10 HIS . 31303 1 12 11 VAL . 31303 1 13 12 GLN . 31303 1 14 13 ILE . 31303 1 15 14 NH2 . 31303 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 . ACE 1 1 31303 1 . ILE 2 2 31303 1 . HIS 3 3 31303 1 . ALA 4 4 31303 1 . HIS 5 5 31303 1 . LEU 6 6 31303 1 . GLN 7 7 31303 1 . ALA 8 8 31303 1 . LYS 9 9 31303 1 . LEU 10 10 31303 1 . HIS 11 11 31303 1 . VAL 12 12 31303 1 . GLN 13 13 31303 1 . ILE 14 14 31303 1 . NH2 15 15 31303 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 31303 _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 . . . . . . . . . . . . . 31303 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 31303 _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' . . . . . . . . . . . . . . . . 31303 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID 31303 _Chem_comp.ID ACE _Chem_comp.Provenance PDB _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ACE _Chem_comp.PDB_code ACE _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 ACU _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACE _Chem_comp.Number_atoms_all 7 _Chem_comp.Number_atoms_nh 3 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C2H4O/c1-2-3/h2H,1H3 _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 'C2 H4 O' _Chem_comp.Formula_weight 44.053 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC=O SMILES CACTVS 3.341 31303 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 31303 ACE CC=O SMILES_CANONICAL CACTVS 3.341 31303 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31303 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 31303 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 31303 ACE O=CC SMILES ACDLabs 10.04 31303 ACE 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 acetaldehyde 'SYSTEMATIC NAME' ACDLabs 10.04 31303 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 31303 ACE 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 C C C C . C . . N 0 . . . 1 N N . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 31303 ACE O O O O . O . . N 0 . . . 1 N N . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 31303 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 N N . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 31303 ACE H H H H . H . . N 0 . . . 1 N N . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 31303 ACE H1 H1 H1 1H . H . . N 0 . . . 1 N N . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 31303 ACE H2 H2 H2 2H . H . . N 0 . . . 1 N N . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 31303 ACE H3 H3 H3 3H . H . . N 0 . . . 1 N N . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 31303 ACE stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C O N N 1 . 31303 ACE 2 . SING C CH3 N N 2 . 31303 ACE 3 . SING C H N N 3 . 31303 ACE 4 . SING CH3 H1 N N 4 . 31303 ACE 5 . SING CH3 H2 N N 5 . 31303 ACE 6 . SING CH3 H3 N N 6 . 31303 ACE stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 31303 _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 31303 NH2 N SMILES ACDLabs 10.04 31303 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 31303 NH2 [NH2] SMILES CACTVS 3.341 31303 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 31303 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 31303 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31303 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 31303 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 . 31303 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 31303 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 31303 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 . 31303 NH2 2 . SING N HN2 N N 2 . 31303 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31303 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '12 mg/mL HHQ13 peptide, 98 % w/w H2SO4, 1 mg/mL dimethyl sulfone, 98% H2SO4/2% H2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '98% H2SO4/2% H2O' _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 'HHQ13 peptide' 'natural abundance' 1 $assembly 1 $entity_1 . . 12 . . mg/mL . . . . 31303 1 2 H2SO4 'natural abundance' . . . . . . 98 . . '% w/w' . . . . 31303 1 3 'dimethyl sulfone' 'natural abundance' . . . . . . 1 . . mg/mL . . . . 31303 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 31303 _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' 18.4 . mM 31303 1 pH 0 . pH 31303 1 pressure 1 . atm 31303 1 temperature 293 . K 31303 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31303 _Software.ID 1 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 31303 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31303 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31303 _Software.ID 2 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 31303 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31303 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 31303 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE II' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 31303 _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' . 800 . . . 31303 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 31303 _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 . . . . . . . . . . . . . . . . . 31303 1 2 '2D 1H-13C HMQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31303 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31303 1 4 '3D HNHA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31303 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 31303 _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 C 12 TMS 'methyl protons' . . . . ppm 0.00 internal indirect 0.251 . . . . . 31303 1 H 1 TMS 'methyl protons' . . . . ppm 0.00 internal direct 1.0 . . . . . 31303 1 N 14 TMS 'methyl protons' . . . . ppm 0.00 internal indirect 0.101 . . . . . 31303 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 31303 _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' . . . 31303 1 2 '2D 1H-13C HMQC' . . . 31303 1 3 '2D 1H-15N HSQC' . . . 31303 1 4 '3D HNHA' . . . 31303 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 ILE H H 1 8.512 . . 1 . . . . A 1 ILE H . 31303 1 2 . 1 . 1 2 2 ILE HA H 1 4.227 . . 1 . . . . A 1 ILE HA . 31303 1 3 . 1 . 1 2 2 ILE HB H 1 1.657 . . 1 . . . . A 1 ILE HB . 31303 1 4 . 1 . 1 2 2 ILE HG12 H 1 0.816 . . . . . . . A 1 ILE HG12 . 31303 1 5 . 1 . 1 2 2 ILE HG13 H 1 1.081 . . . . . . . A 1 ILE HG13 . 31303 1 6 . 1 . 1 2 2 ILE HG21 H 1 0.552 . . 1 . . . . A 1 ILE HG21 . 31303 1 7 . 1 . 1 2 2 ILE HG22 H 1 0.552 . . 1 . . . . A 1 ILE HG22 . 31303 1 8 . 1 . 1 2 2 ILE HG23 H 1 0.552 . . 1 . . . . A 1 ILE HG23 . 31303 1 9 . 1 . 1 2 2 ILE HD11 H 1 0.496 . . 1 . . . . A 1 ILE HD11 . 31303 1 10 . 1 . 1 2 2 ILE HD12 H 1 0.496 . . 1 . . . . A 1 ILE HD12 . 31303 1 11 . 1 . 1 2 2 ILE HD13 H 1 0.496 . . 1 . . . . A 1 ILE HD13 . 31303 1 12 . 1 . 1 2 2 ILE CA C 13 61.934 . . 1 . . . . A 1 ILE CA . 31303 1 13 . 1 . 1 2 2 ILE CB C 13 38.213 . . 1 . . . . A 1 ILE CB . 31303 1 14 . 1 . 1 2 2 ILE CG1 C 13 25.994 . . 1 . . . . A 1 ILE CG1 . 31303 1 15 . 1 . 1 2 2 ILE CG2 C 13 15.424 . . 1 . . . . A 1 ILE CG2 . 31303 1 16 . 1 . 1 2 2 ILE CD1 C 13 11.142 . . 1 . . . . A 1 ILE CD1 . 31303 1 17 . 1 . 1 2 2 ILE N N 15 137.429 . . 1 . . . . A 1 ILE N . 31303 1 18 . 1 . 1 3 3 HIS H H 1 8.862 . . 1 . . . . A 2 HIS H . 31303 1 19 . 1 . 1 3 3 HIS HA H 1 4.737 . . 1 . . . . A 2 HIS HA . 31303 1 20 . 1 . 1 3 3 HIS HB2 H 1 3.047 . . . . . . . A 2 HIS HB2 . 31303 1 21 . 1 . 1 3 3 HIS HB3 H 1 3.115 . . . . . . . A 2 HIS HB3 . 31303 1 22 . 1 . 1 3 3 HIS HD2 H 1 6.962 . . 1 . . . . A 2 HIS HD2 . 31303 1 23 . 1 . 1 3 3 HIS CA C 13 56.323 . . 1 . . . . A 2 HIS CA . 31303 1 24 . 1 . 1 3 3 HIS CB C 13 27.294 . . 1 . . . . A 2 HIS CB . 31303 1 25 . 1 . 1 3 3 HIS N N 15 136.549 . . 1 . . . . A 2 HIS N . 31303 1 26 . 1 . 1 4 4 ALA H H 1 8.000 . . 1 . . . . A 3 ALA H . 31303 1 27 . 1 . 1 4 4 ALA HA H 1 4.364 . . 1 . . . . A 3 ALA HA . 31303 1 28 . 1 . 1 4 4 ALA HB1 H 1 1.263 . . 1 . . . . A 3 ALA HB1 . 31303 1 29 . 1 . 1 4 4 ALA HB2 H 1 1.263 . . 1 . . . . A 3 ALA HB2 . 31303 1 30 . 1 . 1 4 4 ALA HB3 H 1 1.263 . . 1 . . . . A 3 ALA HB3 . 31303 1 31 . 1 . 1 4 4 ALA CA C 13 53.997 . . 1 . . . . A 3 ALA CA . 31303 1 32 . 1 . 1 4 4 ALA CB C 13 17.791 . . 1 . . . . A 3 ALA CB . 31303 1 33 . 1 . 1 4 4 ALA N N 15 130.312 . . 1 . . . . A 3 ALA N . 31303 1 34 . 1 . 1 5 5 HIS H H 1 8.565 . . 1 . . . . A 4 HIS H . 31303 1 35 . 1 . 1 5 5 HIS HA H 1 4.731 . . 1 . . . . A 4 HIS HA . 31303 1 36 . 1 . 1 5 5 HIS HB2 H 1 3.053 . . . . . . . A 4 HIS HB2 . 31303 1 37 . 1 . 1 5 5 HIS HB3 H 1 3.104 . . . . . . . A 4 HIS HB3 . 31303 1 38 . 1 . 1 5 5 HIS HD2 H 1 6.997 . . 1 . . . . A 4 HIS HD2 . 31303 1 39 . 1 . 1 5 5 HIS CA C 13 56.290 . . 1 . . . . A 4 HIS CA . 31303 1 40 . 1 . 1 5 5 HIS CB C 13 27.364 . . 1 . . . . A 4 HIS CB . 31303 1 41 . 1 . 1 6 6 LEU H H 1 8.083 . . 1 . . . . A 5 LEU H . 31303 1 42 . 1 . 1 6 6 LEU HA H 1 4.356 . . 1 . . . . A 5 LEU HA . 31303 1 43 . 1 . 1 6 6 LEU HB2 H 1 1.319 . . . . . . . A 5 LEU HB2 . 31303 1 44 . 1 . 1 6 6 LEU HB3 H 1 1.604 . . . . . . . A 5 LEU HB3 . 31303 1 45 . 1 . 1 6 6 LEU HG H 1 1.147 . . 1 . . . . A 5 LEU HG . 31303 1 46 . 1 . 1 6 6 LEU HD11 H 1 0.534 . . . . . . . A 5 LEU HD11 . 31303 1 47 . 1 . 1 6 6 LEU HD12 H 1 0.534 . . . . . . . A 5 LEU HD12 . 31303 1 48 . 1 . 1 6 6 LEU HD13 H 1 0.534 . . . . . . . A 5 LEU HD13 . 31303 1 49 . 1 . 1 6 6 LEU HD21 H 1 0.558 . . . . . . . A 5 LEU HD21 . 31303 1 50 . 1 . 1 6 6 LEU HD22 H 1 0.558 . . . . . . . A 5 LEU HD22 . 31303 1 51 . 1 . 1 6 6 LEU HD23 H 1 0.558 . . . . . . . A 5 LEU HD23 . 31303 1 52 . 1 . 1 6 6 LEU CA C 13 56.723 . . 1 . . . . A 5 LEU CA . 31303 1 53 . 1 . 1 6 6 LEU CB C 13 40.647 . . 1 . . . . A 5 LEU CB . 31303 1 54 . 1 . 1 6 6 LEU CG C 13 25.899 . . 1 . . . . A 5 LEU CG . 31303 1 55 . 1 . 1 6 6 LEU CD1 C 13 21.387 . . . . . . . A 5 LEU CD1 . 31303 1 56 . 1 . 1 6 6 LEU CD2 C 13 23.270 . . . . . . . A 5 LEU CD2 . 31303 1 57 . 1 . 1 6 6 LEU N N 15 128.221 . . 1 . . . . A 5 LEU N . 31303 1 58 . 1 . 1 7 7 GLN H H 1 8.603 . . 1 . . . . A 6 GLN H . 31303 1 59 . 1 . 1 7 7 GLN HA H 1 4.516 . . 1 . . . . A 6 GLN HA . 31303 1 60 . 1 . 1 7 7 GLN HB2 H 1 2.073 . . . . . . . A 6 GLN HB2 . 31303 1 61 . 1 . 1 7 7 GLN HB3 H 1 2.006 . . . . . . . A 6 GLN HB3 . 31303 1 62 . 1 . 1 7 7 GLN HG3 H 1 2.478 . . . . . . . A 6 GLN HG3 . 31303 1 63 . 1 . 1 7 7 GLN CA C 13 56.329 . . 1 . . . . A 6 GLN CA . 31303 1 64 . 1 . 1 7 7 GLN CB C 13 26.809 . . 1 . . . . A 6 GLN CB . 31303 1 65 . 1 . 1 7 7 GLN CG C 13 30.199 . . 1 . . . . A 6 GLN CG . 31303 1 66 . 1 . 1 7 7 GLN N N 15 130.954 . . 1 . . . . A 6 GLN N . 31303 1 67 . 1 . 1 8 8 ALA H H 1 8.278 . . 1 . . . . A 7 ALA H . 31303 1 68 . 1 . 1 8 8 ALA HA H 1 4.452 . . 1 . . . . A 7 ALA HA . 31303 1 69 . 1 . 1 8 8 ALA HB1 H 1 1.328 . . 1 . . . . A 7 ALA HB1 . 31303 1 70 . 1 . 1 8 8 ALA HB2 H 1 1.328 . . 1 . . . . A 7 ALA HB2 . 31303 1 71 . 1 . 1 8 8 ALA HB3 H 1 1.328 . . 1 . . . . A 7 ALA HB3 . 31303 1 72 . 1 . 1 8 8 ALA CA C 13 54.229 . . 1 . . . . A 7 ALA CA . 31303 1 73 . 1 . 1 8 8 ALA CB C 13 17.914 . . 1 . . . . A 7 ALA CB . 31303 1 74 . 1 . 1 8 8 ALA N N 15 132.861 . . 1 . . . . A 7 ALA N . 31303 1 75 . 1 . 1 9 9 LYS H H 1 8.439 . . 1 . . . . A 8 LYS H . 31303 1 76 . 1 . 1 9 9 LYS HA H 1 4.386 . . 1 . . . . A 8 LYS HA . 31303 1 77 . 1 . 1 9 9 LYS HB3 H 1 1.635 . . . . . . . A 8 LYS HB3 . 31303 1 78 . 1 . 1 9 9 LYS HG3 H 1 1.084 . . . . . . . A 8 LYS HG3 . 31303 1 79 . 1 . 1 9 9 LYS HD3 H 1 1.341 . . . . . . . A 8 LYS HD3 . 31303 1 80 . 1 . 1 9 9 LYS HE3 H 1 2.706 . . . . . . . A 8 LYS HE3 . 31303 1 81 . 1 . 1 9 9 LYS HZ1 H 1 5.514 . . 1 . . . . A 8 LYS HZ1 . 31303 1 82 . 1 . 1 9 9 LYS HZ2 H 1 5.514 . . 1 . . . . A 8 LYS HZ2 . 31303 1 83 . 1 . 1 9 9 LYS HZ3 H 1 5.514 . . 1 . . . . A 8 LYS HZ3 . 31303 1 84 . 1 . 1 9 9 LYS CA C 13 56.668 . . 1 . . . . A 8 LYS CA . 31303 1 85 . 1 . 1 9 9 LYS CB C 13 31.709 . . 1 . . . . A 8 LYS CB . 31303 1 86 . 1 . 1 9 9 LYS CG C 13 23.634 . . 1 . . . . A 8 LYS CG . 31303 1 87 . 1 . 1 9 9 LYS CD C 13 27.520 . . 1 . . . . A 8 LYS CD . 31303 1 88 . 1 . 1 9 9 LYS CE C 13 42.348 . . 1 . . . . A 8 LYS CE . 31303 1 89 . 1 . 1 9 9 LYS N N 15 131.119 . . 1 . . . . A 8 LYS N . 31303 1 90 . 1 . 1 10 10 LEU H H 1 8.509 . . 1 . . . . A 9 LEU H . 31303 1 91 . 1 . 1 10 10 LEU HA H 1 4.386 . . 1 . . . . A 9 LEU HA . 31303 1 92 . 1 . 1 10 10 LEU HB2 H 1 1.588 . . . . . . . A 9 LEU HB2 . 31303 1 93 . 1 . 1 10 10 LEU HB3 H 1 1.313 . . . . . . . A 9 LEU HB3 . 31303 1 94 . 1 . 1 10 10 LEU HG H 1 1.138 . . 1 . . . . A 9 LEU HG . 31303 1 95 . 1 . 1 10 10 LEU HD11 H 1 0.525 . . . . . . . A 9 LEU HD11 . 31303 1 96 . 1 . 1 10 10 LEU HD12 H 1 0.525 . . . . . . . A 9 LEU HD12 . 31303 1 97 . 1 . 1 10 10 LEU HD13 H 1 0.525 . . . . . . . A 9 LEU HD13 . 31303 1 98 . 1 . 1 10 10 LEU HD21 H 1 0.556 . . . . . . . A 9 LEU HD21 . 31303 1 99 . 1 . 1 10 10 LEU HD22 H 1 0.556 . . . . . . . A 9 LEU HD22 . 31303 1 100 . 1 . 1 10 10 LEU HD23 H 1 0.556 . . . . . . . A 9 LEU HD23 . 31303 1 101 . 1 . 1 10 10 LEU CA C 13 57.190 . . 1 . . . . A 9 LEU CA . 31303 1 102 . 1 . 1 10 10 LEU CB C 13 40.692 . . 1 . . . . A 9 LEU CB . 31303 1 103 . 1 . 1 10 10 LEU CG C 13 25.900 . . 1 . . . . A 9 LEU CG . 31303 1 104 . 1 . 1 10 10 LEU CD1 C 13 21.379 . . . . . . . A 9 LEU CD1 . 31303 1 105 . 1 . 1 10 10 LEU CD2 C 13 23.308 . . . . . . . A 9 LEU CD2 . 31303 1 106 . 1 . 1 10 10 LEU N N 15 133.822 . . 1 . . . . A 9 LEU N . 31303 1 107 . 1 . 1 11 11 HIS H H 1 8.282 . . 1 . . . . A 10 HIS H . 31303 1 108 . 1 . 1 11 11 HIS HA H 1 4.734 . . 1 . . . . A 10 HIS HA . 31303 1 109 . 1 . 1 11 11 HIS HB3 H 1 3.100 . . . . . . . A 10 HIS HB3 . 31303 1 110 . 1 . 1 11 11 HIS HD2 H 1 7.003 . . 1 . . . . A 10 HIS HD2 . 31303 1 111 . 1 . 1 11 11 HIS CA C 13 56.257 . . 1 . . . . A 10 HIS CA . 31303 1 112 . 1 . 1 11 11 HIS CB C 13 27.302 . . 1 . . . . A 10 HIS CB . 31303 1 113 . 1 . 1 12 12 VAL H H 1 8.566 . . 1 . . . . A 11 VAL H . 31303 1 114 . 1 . 1 12 12 VAL HA H 1 4.282 . . 1 . . . . A 11 VAL HA . 31303 1 115 . 1 . 1 12 12 VAL HB H 1 1.989 . . 1 . . . . A 11 VAL HB . 31303 1 116 . 1 . 1 12 12 VAL HG11 H 1 0.570 . . . . . . . A 11 VAL HG11 . 31303 1 117 . 1 . 1 12 12 VAL HG12 H 1 0.570 . . . . . . . A 11 VAL HG12 . 31303 1 118 . 1 . 1 12 12 VAL HG13 H 1 0.570 . . . . . . . A 11 VAL HG13 . 31303 1 119 . 1 . 1 12 12 VAL HG21 H 1 0.603 . . . . . . . A 11 VAL HG21 . 31303 1 120 . 1 . 1 12 12 VAL HG22 H 1 0.603 . . . . . . . A 11 VAL HG22 . 31303 1 121 . 1 . 1 12 12 VAL HG23 H 1 0.603 . . . . . . . A 11 VAL HG23 . 31303 1 122 . 1 . 1 12 12 VAL CA C 13 63.924 . . 1 . . . . A 11 VAL CA . 31303 1 123 . 1 . 1 12 12 VAL CB C 13 33.745 . . 1 . . . . A 11 VAL CB . 31303 1 124 . 1 . 1 12 12 VAL CG1 C 13 18.344 . . . . . . . A 11 VAL CG1 . 31303 1 125 . 1 . 1 12 12 VAL CG2 C 13 19.665 . . . . . . . A 11 VAL CG2 . 31303 1 126 . 1 . 1 12 12 VAL N N 15 133.103 . . 1 . . . . A 11 VAL N . 31303 1 127 . 1 . 1 13 13 GLN H H 1 8.203 . . 1 . . . . A 12 GLN H . 31303 1 128 . 1 . 1 13 13 GLN HA H 1 4.413 . . 1 . . . . A 12 GLN HA . 31303 1 129 . 1 . 1 13 13 GLN HB3 H 1 2.073 . . . . . . . A 12 GLN HB3 . 31303 1 130 . 1 . 1 13 13 GLN HG2 H 1 2.433 . . . . . . . A 12 GLN HG2 . 31303 1 131 . 1 . 1 13 13 GLN HG3 H 1 2.511 . . . . . . . A 12 GLN HG3 . 31303 1 132 . 1 . 1 13 13 GLN HE21 H 1 8.261 . . . . . . . A 12 GLN HE21 . 31303 1 133 . 1 . 1 13 13 GLN HE22 H 1 7.771 . . . . . . . A 12 GLN HE22 . 31303 1 134 . 1 . 1 13 13 GLN CA C 13 56.514 . . 1 . . . . A 12 GLN CA . 31303 1 135 . 1 . 1 13 13 GLN CB C 13 26.460 . . 1 . . . . A 12 GLN CB . 31303 1 136 . 1 . 1 13 13 GLN CG C 13 30.225 . . 1 . . . . A 12 GLN CG . 31303 1 137 . 1 . 1 13 13 GLN N N 15 126.613 . . 1 . . . . A 12 GLN N . 31303 1 138 . 1 . 1 13 13 GLN NE2 N 15 130.658 . . 1 . . . . A 12 GLN NE2 . 31303 1 139 . 1 . 1 14 14 ILE H H 1 8.753 . . 1 . . . . A 13 ILE H . 31303 1 140 . 1 . 1 14 14 ILE HA H 1 4.456 . . 1 . . . . A 13 ILE HA . 31303 1 141 . 1 . 1 14 14 ILE HB H 1 1.732 . . 1 . . . . A 13 ILE HB . 31303 1 142 . 1 . 1 14 14 ILE HG12 H 1 0.856 . . . . . . . A 13 ILE HG12 . 31303 1 143 . 1 . 1 14 14 ILE HG13 H 1 1.139 . . . . . . . A 13 ILE HG13 . 31303 1 144 . 1 . 1 14 14 ILE HG21 H 1 0.639 . . 1 . . . . A 13 ILE HG21 . 31303 1 145 . 1 . 1 14 14 ILE HG22 H 1 0.639 . . 1 . . . . A 13 ILE HG22 . 31303 1 146 . 1 . 1 14 14 ILE HG23 H 1 0.639 . . 1 . . . . A 13 ILE HG23 . 31303 1 147 . 1 . 1 14 14 ILE HD11 H 1 0.522 . . 1 . . . . A 13 ILE HD11 . 31303 1 148 . 1 . 1 14 14 ILE HD12 H 1 0.522 . . 1 . . . . A 13 ILE HD12 . 31303 1 149 . 1 . 1 14 14 ILE HD13 H 1 0.522 . . 1 . . . . A 13 ILE HD13 . 31303 1 150 . 1 . 1 14 14 ILE CA C 13 60.595 . . 1 . . . . A 13 ILE CA . 31303 1 151 . 1 . 1 14 14 ILE CB C 13 38.985 . . 1 . . . . A 13 ILE CB . 31303 1 152 . 1 . 1 14 14 ILE CG1 C 13 25.796 . . 1 . . . . A 13 ILE CG1 . 31303 1 153 . 1 . 1 14 14 ILE CG2 C 13 15.462 . . 1 . . . . A 13 ILE CG2 . 31303 1 154 . 1 . 1 14 14 ILE CD1 C 13 11.145 . . 1 . . . . A 13 ILE CD1 . 31303 1 155 . 1 . 1 14 14 ILE N N 15 134.535 . . 1 . . . . A 13 ILE N . 31303 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 31303 _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 1H-1H 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 '20 ms mixing time' _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 Height H2HN-I1HA 8.859 4.228 6.47E+05 H2HN-H2HA 8.859 4.737 2.31E+05 H10HN-H10HA 8.284 4.736 2.71E+05 L5HN-H4HA 8.083 4.730 6.08E+05 A3HN-H2HA 8.001 4.738 6.06E+05 A3HN-A3HA 8.000 4.364 2.94E+05 L5HN-L5HA 8.081 4.356 3.11E+05 Q12HN-V11HA 8.199 4.283 7.38E+05 Q12HN-Q12HA 8.200 4.413 4.18E+05 H10HN-L9HA 8.284 4.391 5.58E+05 A7HN-A7HA 8.279 4.444 2.96E+05 A7HN-Q6HA 8.277 4.515 4.66E+05 K8HN-A7HA 8.439 4.449 4.91E+05 H4HN-A3HA 8.564 4.363 6.88E+05 Q6HN-L5HA 8.606 4.355 4.81E+05 V11HN-V11HA 8.565 4.283 3.45E+05 I1HN-I1HA 8.508 4.226 1.35E+05 Q6HN-Q6HA 8.605 4.516 1.59E+05 I13HN-Q12HA 8.754 4.413 7.39E+05 I13HN-I13HA 8.753 4.456 2.68E+05 I13HN-Q12HG3 8.756 2.440 4.34E+04 Q6HN-Q6HG2 8.607 2.478 1.06E+05 I13HN-Q12HG2 8.755 2.519 3.06E+04 H2HN-I1HN 8.858 8.517 5.04E+04 I13HN-Q12HN 8.753 8.203 4.77E+04 V11HN-Q12HN 8.563 8.200 5.32E+04 V11HN-H10HN 8.567 8.290 5.60E+04 H4HN-A3HN 8.564 8.005 6.08E+04 Q12HE21-Q12HE22 8.259 7.772 2.84E+06 K8HN-A7HN 8.442 8.290 7.41E+04 A3HN-H2HB2 8.000 3.116 9.09E+04 H10HN-H10HB2 8.286 3.099 2.11E+05 H4HN-H4HB2 8.565 3.108 1.65E+05 H4HN-H4HB3 8.565 3.056 1.60E+05 H2HN-H2HB3 8.863 3.050 1.32E+05 H2HN-H2HB2 8.859 3.117 6.70E+04 A3HN-H2HB3 7.998 3.046 4.91E+04 Q12HN-Q12HG3 8.210 2.435 5.00E+04 Q12HN-Q12HG2 8.202 2.516 9.18E+04 I13HN-Q12HB2 8.755 2.075 8.71E+04 Q6HN-Q6HB3 8.606 2.070 6.64E+04 Q6HN-Q6HB2 8.603 2.006 1.32E+05 V11HN-V11HB 8.567 1.992 1.12E+05 A7HN-Q6HB3 8.271 2.075 1.03E+05 Q12HN-V11HB 8.200 1.988 2.11E+05 Q12HN-Q12HB2 8.201 2.068 2.33E+05 A7HN-Q6HB2 8.271 2.016 5.84E+04 H2HN-I1HB 8.858 1.659 7.31E+04 I13HN-I13HB 8.754 1.732 2.42E+05 I1HN-I1HB 8.513 1.654 4.80E+05 Q6HN-L5HB2 8.606 1.601 4.44E+04 L9HN-L9HB3 8.508 1.583 1.63E+05 K8HN-K8HB2 8.440 1.634 1.77E+05 H10HN-L9HB3 8.284 1.578 6.14E+04 A3HN-A3QB 8.000 1.263 3.17E+05 A7HN-A7QB 8.279 1.323 2.58E+05 I13HN-I13HG13 8.755 1.137 8.24E+04 I1HN-I1HG12 8.514 1.084 2.10E+05 L9HN-L9HG 8.507 1.160 1.39E+05 Q6HN-L5HB3 8.608 1.321 8.55E+04 H4HN-A3QB 8.565 1.262 2.13E+05 L9HN-L9HB2 8.507 1.300 7.49E+04 L9HN-K8HD2 8.509 1.338 4.76E+04 K8HN-A7QB 8.438 1.330 1.71E+05 K8HN-K8HD2 8.438 1.336 1.71E+05 K8HN-K8HG2 8.436 1.078 4.67E+04 K8HN-L9HG 8.437 1.135 8.44E+04 A7HN-L5HG 8.286 1.152 3.56E+04 I1HN-I1HG13 8.511 0.814 1.51E+05 I13HN-I13HG12 8.755 0.855 1.04E+05 H2HN-I1QG2 8.859 0.551 9.00E+04 I13HN-I13QG2 8.752 0.640 7.88E+04 L5HN-L5QD2 8.082 0.558 2.09E+05 I1HA-I1HG13 4.227 0.814 1.77E+05 I1HA-I1HG12 4.229 1.083 1.14E+05 I1HA-I1QG2 4.229 0.551 3.56E+05 I1HA-I1HB 4.226 1.656 3.31E+05 I1HA-I1QD1 4.225 0.487 8.98E+04 K8QZ-K8HE2 5.515 2.708 6.98E+05 K8QZ-K8HD2 5.514 1.350 2.52E+05 K8QZ-K8HG2 5.514 1.103 5.20E+04 H10HA-L9HG 4.734 1.148 6.89E+04 H4HA-A3QB 4.735 1.267 1.36E+05 H10HA-L9HB3 4.731 1.591 5.21E+04 H10HA-V11HA 4.736 4.284 9.00E+04 H2HB2-H2HB3 3.114 3.044 4.53E+06 I1HB-I1HG13 1.655 0.814 1.83E+05 I1HG12-I1HG13 1.083 0.814 5.50E+05 I1HG12-I1QD1 1.070 0.498 3.06E+05 I1HB-I1QD1 1.655 0.492 1.55E+05 I1HB-I1QG2 1.656 0.552 4.52E+05 A3HA-A3QB 4.363 1.263 6.05E+05 H4HB2-H4HB3 3.103 3.053 4.53E+06 L5HN-L5HG 8.093 1.148 2.36E+05 L5HA-L5HB3 4.357 1.325 3.02E+05 L5HN-L5HB3 8.083 1.321 1.22E+05 L5HN-L5HB2 8.083 1.604 2.20E+05 Q6HA-Q6HB2 4.518 2.008 2.19E+05 Q6HA-Q6HB3 4.517 2.072 2.94E+05 Q6HA-Q6HG2 4.516 2.478 3.36E+05 Q6HG2-Q6HB3 2.477 2.074 3.38E+05 Q6HG2-Q6HB2 2.477 2.008 3.13E+05 A7HA-A7QB 4.451 1.325 7.45E+05 K8HA-K8HG2 4.386 1.076 2.50E+05 K8HE2-K8HG2 2.705 1.079 2.50E+05 K8HE2-K8HD2 2.705 1.349 3.82E+05 K8HE2-K8HB2 2.707 1.632 7.20E+04 K8HD2-K8HG2 1.345 1.080 2.55E+05 L9HA-L9HG 4.387 1.142 3.07E+05 V11HA-V11HB 4.281 1.989 5.01E+05 Q12HG3-Q12HB2 2.437 2.073 3.24E+05 Q12HG2-Q12HB2 2.511 2.073 3.22E+05 Q12HA-Q12HG2 4.413 2.511 1.45E+05 Q12HA-Q12HG3 4.413 2.432 2.43E+05 Q12HA-Q12HB2 4.413 2.075 4.33E+05 I13HA-I13HB 4.454 1.732 3.76E+05 I13HA-I13HG13 4.454 1.138 2.10E+05 I13HA-I13HG12 4.456 0.853 2.04E+05 I13HA-I13QG2 4.456 0.642 4.82E+05 I13HA-I13QD1 4.455 0.519 1.99E+05 I13HB-I13QD1 1.730 0.516 2.27E+05 I13HB-I13QG2 1.731 0.639 7.05E+05 I13HB-I13HG12 1.731 0.858 2.94E+05 I13HB-I13HG13 1.730 1.139 2.45E+05 I13HG13-I13HG12 1.134 0.855 1.05E+06 I13HG12-I13QD1 0.860 0.519 1.58E+05 K8HE2-L9HG 2.710 1.131 2.47E+05 Q6HA-A7QB 4.509 1.327 1.68E+05 A7HA-L5HB2 4.442 1.609 1.76E+05 A3HA-H2HB2 4.365 3.121 9.61E+04 Q12HG2-Q12HG3 2.510 2.433 2.77E+06 ; 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' 30 ppm . . . 10.363 . . 31303 1 2 . . H 1 H . 'not observed' 30 ppm . . . 10.363 . . 31303 1 stop_ save_