data_31302 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31302 _Entry.Title ; HHQ 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. . . 31302 2 M. Hong M. . . . 31302 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DE NOVO PROTEIN' . 31302 'Venus cloud' . 31302 'concentrated sulfuric acid' . 31302 exoplanet . 31302 'protein folding' . 31302 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31302 spectral_peak_list 1 31302 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 27 31302 '15N chemical shifts' 8 31302 '1H chemical shifts' 63 31302 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 . 31302 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 12UF 'BMRB Entry Tracking System' 31302 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31302 _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. . . 31302 1 2 A. Dregni A. J. . . 31302 1 3 J. Petkowski J. J. . . 31302 1 4 S. Seager S. . . . 31302 1 5 M. Hong M. . . . 31302 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31302 _Assembly.ID 1 _Assembly.Name 'HHQ 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 . . . . . . 31302 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31302 _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 ; XIHVHLQIX ; _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 9 _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 885.087 _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 . 31302 1 2 1 ILE . 31302 1 3 2 HIS . 31302 1 4 3 VAL . 31302 1 5 4 HIS . 31302 1 6 5 LEU . 31302 1 7 6 GLN . 31302 1 8 7 ILE . 31302 1 9 8 NH2 . 31302 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 31302 1 . ILE 2 2 31302 1 . HIS 3 3 31302 1 . VAL 4 4 31302 1 . HIS 5 5 31302 1 . LEU 6 6 31302 1 . GLN 7 7 31302 1 . ILE 8 8 31302 1 . NH2 9 9 31302 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 31302 _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 . . . . . . . . . . . . . 31302 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 31302 _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' . . . . . . . . . . . . . . . . 31302 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 31302 _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 31302 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 31302 ACE CC=O SMILES_CANONICAL CACTVS 3.341 31302 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31302 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 31302 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 31302 ACE O=CC SMILES ACDLabs 10.04 31302 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 31302 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 31302 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 . 31302 ACE O O O O . O . . N 0 . . . 1 N N . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 31302 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 N N . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 31302 ACE H H H H . H . . N 0 . . . 1 N N . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 31302 ACE H1 H1 H1 1H . H . . N 0 . . . 1 N N . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 31302 ACE H2 H2 H2 2H . H . . N 0 . . . 1 N N . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 31302 ACE H3 H3 H3 3H . H . . N 0 . . . 1 N N . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 31302 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 . 31302 ACE 2 . SING C CH3 N N 2 . 31302 ACE 3 . SING C H N N 3 . 31302 ACE 4 . SING CH3 H1 N N 4 . 31302 ACE 5 . SING CH3 H2 N N 5 . 31302 ACE 6 . SING CH3 H3 N N 6 . 31302 ACE stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 31302 _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 31302 NH2 N SMILES ACDLabs 10.04 31302 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 31302 NH2 [NH2] SMILES CACTVS 3.341 31302 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 31302 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 31302 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31302 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 31302 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 . 31302 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 31302 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 31302 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 . 31302 NH2 2 . SING N HN2 N N 2 . 31302 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31302 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '20 mg/mL HHQ 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 'HHQ peptide' 'natural abundance' 1 $assembly 1 $entity_1 . . 20 . . mg/mL . . . . 31302 1 2 H2SO4 'natural abundance' . . . . . . 98 . . '% w/w' . . . . 31302 1 3 'Dimethyl sulfone' 'natural abundance' . . . . . . 1 . . mg/mL . . . . 31302 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 31302 _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 . M 31302 1 pH 0 . pH 31302 1 pressure 1 . atm 31302 1 temperature 293 . K 31302 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31302 _Software.ID 1 _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 . . 31302 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31302 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31302 _Software.ID 2 _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' . . 31302 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31302 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 31302 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 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 31302 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE III' . 800 . . . 31302 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 31302 _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 . . . . . . . . . . . . . . . . . 31302 1 2 '2D 1H-13C HMQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31302 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31302 1 4 '3D HNHA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31302 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 31302 _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 0.000 internal indirect 0.251 . . . . . 31302 1 H 1 TMS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 31302 1 N 14 TMS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101 . . . . . 31302 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 31302 _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' . . . 31302 1 2 '2D 1H-13C HMQC' . . . 31302 1 3 '2D 1H-15N HSQC' . . . 31302 1 4 '3D HNHA' . . . 31302 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 8.497 . . 1 . . . . A 1 ILE H . 31302 1 2 . 1 . 1 2 2 ILE HA H 1 4.200 . . 1 . . . . A 1 ILE HA . 31302 1 3 . 1 . 1 2 2 ILE HB H 1 1.635 . . 1 . . . . A 1 ILE HB . 31302 1 4 . 1 . 1 2 2 ILE HG12 H 1 0.794 . . . . . . . A 1 ILE HG12 . 31302 1 5 . 1 . 1 2 2 ILE HG13 H 1 1.052 . . . . . . . A 1 ILE HG13 . 31302 1 6 . 1 . 1 2 2 ILE HG21 H 1 0.529 . . 1 . . . . A 1 ILE HG21 . 31302 1 7 . 1 . 1 2 2 ILE HG22 H 1 0.529 . . 1 . . . . A 1 ILE HG22 . 31302 1 8 . 1 . 1 2 2 ILE HG23 H 1 0.529 . . 1 . . . . A 1 ILE HG23 . 31302 1 9 . 1 . 1 2 2 ILE HD11 H 1 0.495 . . 1 . . . . A 1 ILE HD11 . 31302 1 10 . 1 . 1 2 2 ILE HD12 H 1 0.495 . . 1 . . . . A 1 ILE HD12 . 31302 1 11 . 1 . 1 2 2 ILE HD13 H 1 0.495 . . 1 . . . . A 1 ILE HD13 . 31302 1 12 . 1 . 1 2 2 ILE CA C 13 62.034 . . 1 . . . . A 1 ILE CA . 31302 1 13 . 1 . 1 2 2 ILE CB C 13 38.340 . . 1 . . . . A 1 ILE CB . 31302 1 14 . 1 . 1 2 2 ILE CG1 C 13 26.155 . . 1 . . . . A 1 ILE CG1 . 31302 1 15 . 1 . 1 2 2 ILE CG2 C 13 15.450 . . 1 . . . . A 1 ILE CG2 . 31302 1 16 . 1 . 1 2 2 ILE CD1 C 13 11.261 . . 1 . . . . A 1 ILE CD1 . 31302 1 17 . 1 . 1 2 2 ILE N N 15 137.516 . . 1 . . . . A 1 ILE N . 31302 1 18 . 1 . 1 3 3 HIS H H 1 8.772 . . 1 . . . . A 2 HIS H . 31302 1 19 . 1 . 1 3 3 HIS HA H 1 4.799 . . 1 . . . . A 2 HIS HA . 31302 1 20 . 1 . 1 3 3 HIS HB2 H 1 3.077 . . . . . . . A 2 HIS HB2 . 31302 1 21 . 1 . 1 3 3 HIS HB3 H 1 3.077 . . . . . . . A 2 HIS HB3 . 31302 1 22 . 1 . 1 3 3 HIS HD1 H 1 10.867 . . 1 . . . . A 2 HIS HD1 . 31302 1 23 . 1 . 1 3 3 HIS HD2 H 1 6.964 . . 1 . . . . A 2 HIS HD2 . 31302 1 24 . 1 . 1 3 3 HIS HE1 H 1 8.070 . . 1 . . . . A 2 HIS HE1 . 31302 1 25 . 1 . 1 3 3 HIS HE2 H 1 10.756 . . 1 . . . . A 2 HIS HE2 . 31302 1 26 . 1 . 1 3 3 HIS CA C 13 56.229 . . 1 . . . . A 2 HIS CA . 31302 1 27 . 1 . 1 3 3 HIS CB C 13 27.272 . . 1 . . . . A 2 HIS CB . 31302 1 28 . 1 . 1 3 3 HIS CD2 C 13 120.361 . . 1 . . . . A 2 HIS CD2 . 31302 1 29 . 1 . 1 3 3 HIS N N 15 135.426 . . 1 . . . . A 2 HIS N . 31302 1 30 . 1 . 1 4 4 VAL H H 1 8.226 . . 1 . . . . A 3 VAL H . 31302 1 31 . 1 . 1 4 4 VAL HA H 1 4.064 . . 1 . . . . A 3 VAL HA . 31302 1 32 . 1 . 1 4 4 VAL HB H 1 1.954 . . 1 . . . . A 3 VAL HB . 31302 1 33 . 1 . 1 4 4 VAL HG11 H 1 0.576 . . . . . . . A 3 VAL HG11 . 31302 1 34 . 1 . 1 4 4 VAL HG12 H 1 0.576 . . . . . . . A 3 VAL HG12 . 31302 1 35 . 1 . 1 4 4 VAL HG13 H 1 0.576 . . . . . . . A 3 VAL HG13 . 31302 1 36 . 1 . 1 4 4 VAL CA C 13 64.205 . . 1 . . . . A 3 VAL CA . 31302 1 37 . 1 . 1 4 4 VAL CB C 13 33.439 . . 1 . . . . A 3 VAL CB . 31302 1 38 . 1 . 1 4 4 VAL CG1 C 13 19.278 . . . . . . . A 3 VAL CG1 . 31302 1 39 . 1 . 1 4 4 VAL N N 15 127.939 . . 1 . . . . A 3 VAL N . 31302 1 40 . 1 . 1 5 5 HIS H H 1 8.472 . . 1 . . . . A 4 HIS H . 31302 1 41 . 1 . 1 5 5 HIS HA H 1 4.684 . . 1 . . . . A 4 HIS HA . 31302 1 42 . 1 . 1 5 5 HIS HB2 H 1 3.091 . . . . . . . A 4 HIS HB2 . 31302 1 43 . 1 . 1 5 5 HIS HB3 H 1 3.091 . . . . . . . A 4 HIS HB3 . 31302 1 44 . 1 . 1 5 5 HIS HD1 H 1 10.882 . . 1 . . . . A 4 HIS HD1 . 31302 1 45 . 1 . 1 5 5 HIS HD2 H 1 6.996 . . 1 . . . . A 4 HIS HD2 . 31302 1 46 . 1 . 1 5 5 HIS HE1 H 1 8.071 . . 1 . . . . A 4 HIS HE1 . 31302 1 47 . 1 . 1 5 5 HIS HE2 H 1 10.773 . . 1 . . . . A 4 HIS HE2 . 31302 1 48 . 1 . 1 5 5 HIS CA C 13 56.118 . . 1 . . . . A 4 HIS CA . 31302 1 49 . 1 . 1 5 5 HIS CB C 13 27.314 . . 1 . . . . A 4 HIS CB . 31302 1 50 . 1 . 1 5 5 HIS CD2 C 13 120.717 . . 1 . . . . A 4 HIS CD2 . 31302 1 51 . 1 . 1 5 5 HIS N N 15 131.078 . . 1 . . . . A 4 HIS N . 31302 1 52 . 1 . 1 6 6 LEU H H 1 8.432 . . 1 . . . . A 5 LEU H . 31302 1 53 . 1 . 1 6 6 LEU HA H 1 4.426 . . 1 . . . . A 5 LEU HA . 31302 1 54 . 1 . 1 6 6 LEU HB2 H 1 1.287 . . . . . . . A 5 LEU HB2 . 31302 1 55 . 1 . 1 6 6 LEU HB3 H 1 1.558 . . . . . . . A 5 LEU HB3 . 31302 1 56 . 1 . 1 6 6 LEU HG H 1 1.066 . . 1 . . . . A 5 LEU HG . 31302 1 57 . 1 . 1 6 6 LEU HD11 H 1 0.503 . . . . . . . A 5 LEU HD11 . 31302 1 58 . 1 . 1 6 6 LEU HD12 H 1 0.503 . . . . . . . A 5 LEU HD12 . 31302 1 59 . 1 . 1 6 6 LEU HD13 H 1 0.503 . . . . . . . A 5 LEU HD13 . 31302 1 60 . 1 . 1 6 6 LEU HD21 H 1 0.537 . . . . . . . A 5 LEU HD21 . 31302 1 61 . 1 . 1 6 6 LEU HD22 H 1 0.537 . . . . . . . A 5 LEU HD22 . 31302 1 62 . 1 . 1 6 6 LEU HD23 H 1 0.537 . . . . . . . A 5 LEU HD23 . 31302 1 63 . 1 . 1 6 6 LEU CA C 13 56.661 . . 1 . . . . A 5 LEU CA . 31302 1 64 . 1 . 1 6 6 LEU CB C 13 41.022 . . 1 . . . . A 5 LEU CB . 31302 1 65 . 1 . 1 6 6 LEU CG C 13 26.173 . . 1 . . . . A 5 LEU CG . 31302 1 66 . 1 . 1 6 6 LEU CD1 C 13 21.212 . . . . . . . A 5 LEU CD1 . 31302 1 67 . 1 . 1 6 6 LEU CD2 C 13 23.389 . . . . . . . A 5 LEU CD2 . 31302 1 68 . 1 . 1 6 6 LEU N N 15 134.061 . . 1 . . . . A 5 LEU N . 31302 1 69 . 1 . 1 7 7 GLN H H 1 8.320 . . 1 . . . . A 6 GLN H . 31302 1 70 . 1 . 1 7 7 GLN HA H 1 4.417 . . 1 . . . . A 6 GLN HA . 31302 1 71 . 1 . 1 7 7 GLN HB2 H 1 2.051 . . . . . . . A 6 GLN HB2 . 31302 1 72 . 1 . 1 7 7 GLN HB3 H 1 2.051 . . . . . . . A 6 GLN HB3 . 31302 1 73 . 1 . 1 7 7 GLN HG2 H 1 2.499 . . . . . . . A 6 GLN HG2 . 31302 1 74 . 1 . 1 7 7 GLN HG3 H 1 2.422 . . . . . . . A 6 GLN HG3 . 31302 1 75 . 1 . 1 7 7 GLN HE21 H 1 8.247 . . . . . . . A 6 GLN HE21 . 31302 1 76 . 1 . 1 7 7 GLN HE22 H 1 7.754 . . . . . . . A 6 GLN HE22 . 31302 1 77 . 1 . 1 7 7 GLN CA C 13 56.630 . . 1 . . . . A 6 GLN CA . 31302 1 78 . 1 . 1 7 7 GLN CB C 13 26.453 . . 1 . . . . A 6 GLN CB . 31302 1 79 . 1 . 1 7 7 GLN CG C 13 30.243 . . 1 . . . . A 6 GLN CG . 31302 1 80 . 1 . 1 7 7 GLN N N 15 126.782 . . 1 . . . . A 6 GLN N . 31302 1 81 . 1 . 1 7 7 GLN NE2 N 15 130.651 . . 1 . . . . A 6 GLN NE2 . 31302 1 82 . 1 . 1 8 8 ILE H H 1 8.676 . . 1 . . . . A 7 ILE H . 31302 1 83 . 1 . 1 8 8 ILE HA H 1 4.415 . . 1 . . . . A 7 ILE HA . 31302 1 84 . 1 . 1 8 8 ILE HB H 1 1.706 . . 1 . . . . A 7 ILE HB . 31302 1 85 . 1 . 1 8 8 ILE HG12 H 1 1.119 . . . . . . . A 7 ILE HG12 . 31302 1 86 . 1 . 1 8 8 ILE HG13 H 1 0.831 . . . . . . . A 7 ILE HG13 . 31302 1 87 . 1 . 1 8 8 ILE HG21 H 1 0.623 . . 1 . . . . A 7 ILE HG21 . 31302 1 88 . 1 . 1 8 8 ILE HG22 H 1 0.623 . . 1 . . . . A 7 ILE HG22 . 31302 1 89 . 1 . 1 8 8 ILE HG23 H 1 0.623 . . 1 . . . . A 7 ILE HG23 . 31302 1 90 . 1 . 1 8 8 ILE HD11 H 1 0.510 . . 1 . . . . A 7 ILE HD11 . 31302 1 91 . 1 . 1 8 8 ILE HD12 H 1 0.510 . . 1 . . . . A 7 ILE HD12 . 31302 1 92 . 1 . 1 8 8 ILE HD13 H 1 0.510 . . 1 . . . . A 7 ILE HD13 . 31302 1 93 . 1 . 1 8 8 ILE CA C 13 60.657 . . 1 . . . . A 7 ILE CA . 31302 1 94 . 1 . 1 8 8 ILE CB C 13 38.970 . . 1 . . . . A 7 ILE CB . 31302 1 95 . 1 . 1 8 8 ILE CG1 C 13 25.925 . . 1 . . . . A 7 ILE CG1 . 31302 1 96 . 1 . 1 8 8 ILE CG2 C 13 15.451 . . 1 . . . . A 7 ILE CG2 . 31302 1 97 . 1 . 1 8 8 ILE CD1 C 13 11.285 . . 1 . . . . A 7 ILE CD1 . 31302 1 98 . 1 . 1 8 8 ILE N N 15 133.877 . . 1 . . . . A 7 ILE N . 31302 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 31302 _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 8.773 4.203 1.30E+06 L5HN-H4HA 8.428 4.686 1.64E+06 H2HN-H2HA 8.774 4.803 3.49E+05 H4HN-H4HA 8.468 4.686 6.73E+05 V3HN-H2HA 8.226 4.801 1.67E+06 H2HE1-H2HA 8.069 4.799 2.30E+05 H2HD2-H2HA 6.961 4.805 5.44E+05 H4HD2-H4HA 7.004 4.678 2.52E+05 H4HN-V3HA 8.472 4.065 1.67E+06 V3HN-V3HA 8.224 4.066 9.76E+05 I1HN-I1HA 8.500 4.201 6.76E+05 H2HN-H2HB2 8.774 3.076 4.74E+05 H4HN-H4HB2 8.472 3.084 6.30E+05 L5HN-H4HB2 8.431 3.091 2.79E+05 V3HN-H4HB2 8.224 3.086 3.64E+05 H2HD2-H2HB2 6.961 3.079 7.15E+05 H4HD2-H4HB2 7.005 3.085 5.01E+05 Q6HN-Q6HG3 8.324 2.502 2.26E+05 Q6HN-Q6HG2 8.324 2.427 1.30E+05 Q6HE21-Q6HG2 8.251 2.427 2.08E+05 Q6HE21-Q6HG3 8.251 2.500 2.15E+05 I7HN-Q6HG2 8.677 2.429 9.73E+04 I7HN-Q6HG3 8.677 2.496 8.34E+04 I7HN-Q6HB2 8.677 2.055 2.92E+05 Q6HN-Q6HB2 8.324 2.053 7.52E+05 Q6HE21-Q6HB2 8.251 2.055 1.30E+05 V3HN-V3HB 8.224 1.956 3.01E+05 H4HN-V3HB 8.472 1.959 3.00E+05 H2HN-I1HB 8.773 1.639 1.61E+05 I7HN-I7HB 8.677 1.707 6.19E+05 I1HN-I1HB 8.501 1.639 1.19E+06 L5HN-L5HB2 8.428 1.562 4.87E+05 Q6HN-L5HB2 8.325 1.561 1.62E+05 L5HN-L5HB3 8.429 1.290 1.78E+05 Q6HN-L5HB3 8.324 1.290 3.52E+05 I7HN-I7HG12 8.677 1.122 2.48E+05 I1HN-I1HG12 8.501 1.054 6.15E+05 L5HN-L5HG 8.428 1.070 4.29E+05 I7HN-I7HG13 8.676 0.836 2.54E+05 I1HN-I1HG13 8.501 0.798 5.40E+05 H2HN-I1QG2 8.774 0.529 2.17E+05 I7HN-I7QG2 8.675 0.625 2.22E+05 I7HN-I7QD1 8.676 0.517 9.22E+04 H4HN-V3QG1 8.473 0.578 3.89E+05 V3HN-V3QG1 8.224 0.579 7.27E+05 H2HA-V3HA 4.801 4.068 1.95E+05 H4HA-V3HA 4.688 4.068 1.63E+05 H2HA-I1HA 4.804 4.210 1.62E+05 H4HA-L5HA 4.685 4.429 2.98E+05 H2HA-I7HA 4.804 4.414 1.48E+05 H2HA-H2HB2 4.803 3.072 1.19E+06 H4HA-H4HB2 4.684 3.093 1.15E+06 V3HA-H4HB2 4.065 3.084 1.81E+05 I1HA-H2HB2 4.205 3.072 1.32E+05 Q6HA-Q6HG2 4.421 2.427 4.41E+05 Q6HA-Q6HG3 4.417 2.497 2.67E+05 Q6HA-Q6HB2 4.415 2.054 1.09E+06 V3HA-V3HB 4.062 1.953 5.81E+05 I7HA-I7HB 4.416 1.710 6.55E+05 I1HA-I1HB 4.204 1.638 1.09E+06 L5HA-L5HB2 4.424 1.566 8.47E+05 L5HA-L5HB3 4.433 1.291 7.19E+05 I1HA-I1HG12 4.204 1.054 3.10E+05 I1HA-I1HG13 4.204 0.795 5.23E+05 I7HA-I7HG13 4.420 0.839 3.96E+05 H2HA-V3QG1 4.803 0.576 2.81E+05 I7HA-I7QG2 4.417 0.625 7.16E+05 I1HA-I1QG2 4.204 0.526 1.00E+06 V3HA-V3QG1 4.066 0.579 1.18E+06 L5HA-L5HG 4.431 1.074 3.00E+05 I7HA-I7HG12 4.417 1.121 3.47E+05 V3HB-V3QG1 1.951 0.580 1.82E+06 I7HB-I7QD1 1.709 0.510 5.00E+05 I7HB-I7QG2 1.712 0.627 1.41E+06 I1HB-I1HG13 1.638 0.797 5.07E+05 I7HB-I7HG13 1.709 0.839 9.79E+05 I7HG13-I7QG2 0.836 0.621 1.96E+05 I1HG12-I1HG13 1.064 0.796 1.72E+06 I7HG12-I7HG13 1.123 0.835 2.21E+06 I7HB-I7HG12 1.706 1.124 4.71E+05 I1HB-I1HG12 1.636 1.056 5.82E+05 L5HB2-L5HG 1.559 1.074 5.37E+05 L5HB2-L5HB3 1.562 1.287 2.58E+06 L5HB3-L5HG 1.297 1.078 4.88E+05 Q6HG3-Q6HB2 2.509 2.055 7.23E+05 Q6HG2-Q6HB2 2.435 2.053 7.71E+05 I7HN-H2HE1 8.673 8.077 1.11E+06 H2HN-V3HN 8.773 8.225 1.45E+05 I7HN-Q6HN 8.675 8.318 2.52E+05 H2HN-I1HN 8.773 8.492 2.33E+05 H4HN-V3HN 8.478 8.233 3.30E+05 Q6HG3-Q6HG2 2.499 2.421 6.92E+06 H2HN-H2HN 8.772 8.772 1.01E+07 I7HN-I7HN 8.675 8.675 2.14E+07 V3HN-V3HN 8.227 8.226 1.48E+07 L5HN-L5HN 8.429 8.428 2.15E+07 Q6HN-Q6HN 8.322 8.323 1.34E+07 I1HN-I1HN 8.497 8.497 3.98E+07 H4HN-H4HN 8.472 8.471 1.51E+07 Q6HE21-Q6HE22 8.248 7.754 6.23E+06 L5HN-L5HA 8.427 4.428 8.54E+05 ; 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' 30.0000 ppm . . . 10.327 . . 31302 1 2 . . H 1 H . 'not observed' 30.0000 ppm . . . 10.327 . . 31302 1 stop_ save_