data_30994 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30994 _Entry.Title ; Iturin from Bacillus subtilis ATCC 19659 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-02-15 _Entry.Accession_date 2022-02-15 _Entry.Last_release_date 2022-02-18 _Entry.Original_release_date 2022-02-18 _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 B. Silva B. M. . . 30994 2 M. 'de Magalhaes' M. T.Q. . . 30994 3 J. Rodrigues J. T. . . 30994 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Biosurfactant . 30994 Lipopeptide . 30994 'SURFACTANT PROTEIN' . 30994 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30994 spectral_peak_list 1 30994 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 17 30994 '15N chemical shifts' 9 30994 '1H chemical shifts' 48 30994 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 . . 2023-02-21 . original BMRB . 30994 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7TZ3 'BMRB Entry Tracking System' 30994 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30994 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Iturin from Bacillus subtilis ATCC 19659 ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 B. Silva B. M. . . 30994 1 2 M. 'de Magalhaes' M. T.Q. . . 30994 1 3 J. Rodrigues J. T. . . 30994 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30994 _Assembly.ID 1 _Assembly.Name 'Iturin lipopeptide' _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 . . . . . . 30994 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30994 _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 ; NXXQPXSX ; _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 8 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1103.269 _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 . ASN . 30994 1 2 . DTY . 30994 1 3 . DSG . 30994 1 4 . GLN . 30994 1 5 . PRO . 30994 1 6 . DSG . 30994 1 7 . SER . 30994 1 8 . KV6 . 30994 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 . ASN 1 1 30994 1 . DTY 2 2 30994 1 . DSG 3 3 30994 1 . GLN 4 4 30994 1 . PRO 5 5 30994 1 . DSG 6 6 30994 1 . SER 7 7 30994 1 . KV6 8 8 30994 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 30994 _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 . 1423 organism . 'Bacillus subtilis' 'Bacillus subtilis' . . Bacteria . Bacillus subtilis . . . . . . . 19659 . . . . . 30994 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 30994 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Bacillus subtilis' . . 1423 Bacillus subtilis . . 19659 . . . . . . . 30994 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DSG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DSG _Chem_comp.Entry_ID 30994 _Chem_comp.ID DSG _Chem_comp.Provenance PDB _Chem_comp.Name D-ASPARAGINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DSG _Chem_comp.PDB_code DSG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code N _Chem_comp.Three_letter_code DSG _Chem_comp.Number_atoms_all 17 _Chem_comp.Number_atoms_nh 9 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m1/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H8 N2 O3' _Chem_comp.Formula_weight 132.118 _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 yes _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1T5M _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 C(C(C(=O)O)N)C(=O)N SMILES 'OpenEye OEToolkits' 1.5.0 30994 DSG C([C@H](C(=O)O)N)C(=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30994 DSG DCXYFEDJOCDNAF-UWTATZPHSA-N InChIKey InChI 1.03 30994 DSG InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m1/s1 InChI InChI 1.03 30994 DSG N[C@H](CC(N)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 30994 DSG N[CH](CC(N)=O)C(O)=O SMILES CACTVS 3.341 30994 DSG O=C(N)CC(N)C(=O)O SMILES ACDLabs 10.04 30994 DSG 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 '(2R)-2,4-diamino-4-oxo-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30994 DSG D-asparagine 'SYSTEMATIC NAME' ACDLabs 10.04 30994 DSG stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . 3.388 . -4.181 . 1.786 . 0.856 0.396 0.043 1 . 30994 DSG CA CA CA CA . C . . R 0 . . . 1 N N . . . . 3.907 . -2.888 . 1.256 . 1.491 1.310 -0.872 2 . 30994 DSG C C C C . C . . N 0 . . . 1 N N . . . . 3.208 . -2.284 . -0.013 . 0.564 2.493 -1.081 3 . 30994 DSG O O O O . O . . N 0 . . . 1 N N . . . . 2.968 . -1.076 . -0.019 . -0.146 2.993 -0.219 4 . 30994 DSG CB CB CB CB . C . . N 0 . . . 1 N N . . . . 4.024 . -1.899 . 2.455 . 2.883 1.733 -0.406 5 . 30994 DSG CG CG CG CG . C . . N 0 . . . 1 N N . . . . 2.746 . -1.720 . 3.308 . 3.596 2.635 -1.397 6 . 30994 DSG OD1 OD1 OD1 OD1 . O . . N 0 . . . 1 N N . . . . 2.803 . -1.420 . 4.499 . 3.951 3.776 -1.110 7 . 30994 DSG ND2 ND2 ND2 ND2 . N . . N 0 . . . 1 N N . . . . 1.573 . -1.908 . 2.722 . 3.816 2.047 -2.621 8 . 30994 DSG OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . . . . . . . 0.576 2.926 -2.369 9 . 30994 DSG H H H H . H . . N 0 . . . 1 N N . . . . 2.656 . -4.194 . 2.505 . -0.123 0.507 0.243 10 . 30994 DSG H2 H2 H2 HN2 . H . . N 0 . . . 1 N Y . . . . 3.391 . -4.875 . 1.038 . 1.431 -0.200 0.615 11 . 30994 DSG HA HA HA HA . H . . N 0 . . . 1 N N . . . . 4.954 . -3.086 . 0.961 . 1.566 0.762 -1.819 12 . 30994 DSG HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 4.840 . -2.209 . 3.133 . 3.516 0.849 -0.262 13 . 30994 DSG HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 4.353 . -0.904 . 2.090 . 2.823 2.240 0.564 14 . 30994 DSG HD21 HD21 HD21 1HD2 . H . . N 0 . . . 0 N N . . . . 1.582 . -2.082 . 1.711 . 4.289 2.551 -3.364 15 . 30994 DSG HD22 HD22 HD22 2HD2 . H . . N 0 . . . 0 N N . . . . 0.747 . -1.867 . 3.330 . 3.521 1.099 -2.832 16 . 30994 DSG HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . -0.423 . 0.365 . -0.768 . -0.028 3.674 -2.563 17 . 30994 DSG stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA N N 1 . 30994 DSG 2 . SING N H N N 2 . 30994 DSG 3 . SING N H2 N N 3 . 30994 DSG 4 . SING CA C N N 4 . 30994 DSG 5 . SING CA CB N N 5 . 30994 DSG 6 . SING CA HA N N 6 . 30994 DSG 7 . DOUB C O N N 7 . 30994 DSG 8 . SING C OXT N N 8 . 30994 DSG 9 . SING CB CG N N 9 . 30994 DSG 10 . SING CB HB2 N N 10 . 30994 DSG 11 . SING CB HB3 N N 11 . 30994 DSG 12 . DOUB CG OD1 N N 12 . 30994 DSG 13 . SING CG ND2 N N 13 . 30994 DSG 14 . SING ND2 HD21 N N 14 . 30994 DSG 15 . SING ND2 HD22 N N 15 . 30994 DSG 16 . SING OXT HXT N N 16 . 30994 DSG stop_ save_ save_chem_comp_DTY _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DTY _Chem_comp.Entry_ID 30994 _Chem_comp.ID DTY _Chem_comp.Provenance PDB _Chem_comp.Name D-TYROSINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DTY _Chem_comp.PDB_code DTY _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code Y _Chem_comp.Three_letter_code DTY _Chem_comp.Number_atoms_all 24 _Chem_comp.Number_atoms_nh 13 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _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 'C9 H11 N O3' _Chem_comp.Formula_weight 181.189 _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 yes _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1UNO _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=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1 InChI InChI 1.03 30994 DTY N[C@H](Cc1ccc(O)cc1)C(O)=O SMILES_CANONICAL CACTVS 3.341 30994 DTY N[CH](Cc1ccc(O)cc1)C(O)=O SMILES CACTVS 3.341 30994 DTY O=C(O)C(N)Cc1ccc(O)cc1 SMILES ACDLabs 10.04 30994 DTY OUYCCCASQSFEME-MRVPVSSYSA-N InChIKey InChI 1.03 30994 DTY c1cc(ccc1CC(C(=O)O)N)O SMILES 'OpenEye OEToolkits' 1.5.0 30994 DTY c1cc(ccc1C[C@H](C(=O)O)N)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30994 DTY 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 '(2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30994 DTY D-tyrosine 'SYSTEMATIC NAME' ACDLabs 10.04 30994 DTY 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 . . . . 15.002 . 26.572 . 23.059 . -0.296 -1.610 1.590 1 . 30994 DTY CA CA CA CA . C . . R 0 . . . 1 N N . . . . 15.181 . 28.008 . 23.305 . 0.975 -1.255 1.008 2 . 30994 DTY C C C C . C . . N 0 . . . 1 N N . . . . 14.189 . 28.380 . 24.410 . 1.898 -2.463 0.937 3 . 30994 DTY O O O O . O . . N 0 . . . 1 N N . . . . 14.474 . 28.388 . 25.601 . 1.493 -3.601 0.722 4 . 30994 DTY CB CB CB CB . C . . N 0 . . . 1 N N . . . . 16.589 . 28.351 . 23.732 . 0.799 -0.646 -0.389 5 . 30994 DTY CG CG CG CG . C . . N 0 . . . 1 Y N . . . . 16.799 . 29.859 . 23.675 . 1.976 0.199 -0.815 6 . 30994 DTY CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 Y N . . . . 16.896 . 30.486 . 22.435 . 1.983 1.552 -0.517 7 . 30994 DTY CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 Y N . . . . 16.885 . 30.615 . 24.838 . 3.026 -0.394 -1.496 8 . 30994 DTY CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 Y N . . . . 17.090 . 31.846 . 22.315 . 3.070 2.333 -0.911 9 . 30994 DTY CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 Y N . . . . 17.074 . 31.987 . 24.703 . 4.113 0.387 -1.891 10 . 30994 DTY CZ CZ CZ CZ . C . . N 0 . . . 1 Y N . . . . 17.181 . 32.596 . 23.478 . 4.135 1.750 -1.598 11 . 30994 DTY OH OH OH OH . O . . N 0 . . . 1 N N . . . . 17.368 . 33.952 . 23.346 . 5.194 2.513 -1.984 12 . 30994 DTY OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . . . . . . . 3.211 -2.187 1.120 13 . 30994 DTY H H H H . H . . N 0 . . . 1 N N . . . . 15.663 . 26.324 . 22.322 . -1.096 -1.030 1.404 14 . 30994 DTY H2 H2 H2 HN2 . H . . N 0 . . . 1 N Y . . . . 14.039 . 26.314 . 22.842 . -0.321 -2.297 2.324 15 . 30994 DTY HA HA HA HA . H . . N 0 . . . 1 N N . . . . 14.999 . 28.579 . 22.364 . 1.437 -0.541 1.700 16 . 30994 DTY HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 16.834 . 27.932 . 24.736 . 0.660 -1.437 -1.137 17 . 30994 DTY HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 17.352 . 27.800 . 23.134 . -0.121 -0.047 -0.427 18 . 30994 DTY HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 N N . . . . 16.816 . 29.883 . 21.514 . 1.158 2.015 0.018 19 . 30994 DTY HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 N N . . . . 16.806 . 30.143 . 25.831 . 3.018 -1.456 -1.729 20 . 30994 DTY HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 N N . . . . 17.169 . 32.318 . 21.321 . 3.080 3.395 -0.680 21 . 30994 DTY HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 N N . . . . 17.141 . 32.618 . 25.604 . 4.939 -0.073 -2.426 22 . 30994 DTY HH HH HH HH . H . . N 0 . . . 1 N N . . . . 17.430 . 34.465 . 24.142 . 5.722 2.770 -1.211 23 . 30994 DTY HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . -0.615 . 0.230 . 0.685 . 3.807 -2.964 1.068 24 . 30994 DTY stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA N N 1 . 30994 DTY 2 . SING N H N N 2 . 30994 DTY 3 . SING N H2 N N 3 . 30994 DTY 4 . SING CA C N N 4 . 30994 DTY 5 . SING CA CB N N 5 . 30994 DTY 6 . SING CA HA N N 6 . 30994 DTY 7 . DOUB C O N N 7 . 30994 DTY 8 . SING C OXT N N 8 . 30994 DTY 9 . SING CB CG N N 9 . 30994 DTY 10 . SING CB HB2 N N 10 . 30994 DTY 11 . SING CB HB3 N N 11 . 30994 DTY 12 . DOUB CG CD1 Y N 12 . 30994 DTY 13 . SING CG CD2 Y N 13 . 30994 DTY 14 . SING CD1 CE1 Y N 14 . 30994 DTY 15 . SING CD1 HD1 N N 15 . 30994 DTY 16 . DOUB CD2 CE2 Y N 16 . 30994 DTY 17 . SING CD2 HD2 N N 17 . 30994 DTY 18 . DOUB CE1 CZ Y N 18 . 30994 DTY 19 . SING CE1 HE1 N N 19 . 30994 DTY 20 . SING CE2 CZ Y N 20 . 30994 DTY 21 . SING CE2 HE2 N N 21 . 30994 DTY 22 . SING CZ OH N N 22 . 30994 DTY 23 . SING OH HH N N 23 . 30994 DTY 24 . SING OXT HXT N N 24 . 30994 DTY stop_ save_ save_chem_comp_KV6 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_KV6 _Chem_comp.Entry_ID 30994 _Chem_comp.ID KV6 _Chem_comp.Provenance . _Chem_comp.Name '(3R)-3-aminoheptadecanoic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code KV6 _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms ; N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-4-[(2S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl )-3-oxo-oxan-2-yl]oxy-3,5-dihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl ]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanamide ; _Chem_comp.Formal_charge . _Chem_comp.Paramagnetic . _Chem_comp.Aromatic . _Chem_comp.Formula 'C17 H35 N O2' _Chem_comp.Formula_weight 285.465 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30994 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.007 mg/uL Iturin lipopeptide, 90% DMSO-D6/10% H2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% DMSO-D6/10% 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 'Iturin lipopeptide' 'natural abundance' 1 $assembly 1 $entity_1 . . 0.007 . . mg/uL . . . . 30994 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 30994 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . 'Not defined' 30994 1 pH 7.0 . pH 30994 1 pressure 1 . atm 30994 1 temperature 313 . K 30994 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30994 _Software.ID 1 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.5.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30994 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30994 1 'peak picking' . 30994 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30994 _Software.ID 2 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 30994 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30994 2 'structure calculation' . 30994 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30994 _Software.ID 3 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30994 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 30994 3 processing . 30994 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30994 _Software.ID 4 _Software.Type . _Software.Name ARIA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 30994 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30994 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30994 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 30994 _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 NEO' . 600 . . . 30994 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 30994 _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 TOCSY' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30994 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30994 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30994 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30994 1 5 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30994 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 30994 _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 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 30994 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30994 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 30994 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 30994 _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 TOCSY' . . . 30994 1 2 '2D 1H-1H NOESY' . . . 30994 1 3 '2D 1H-13C HSQC' . . . 30994 1 4 '2D 1H-15N HSQC' . . . 30994 1 5 '2D 1H-1H COSY' . . . 30994 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 ASN H H 1 7.9676 . . . . . . . A 1 ASN H1 . 30994 1 2 . 1 . 1 1 1 ASN HA H 1 4.4280 . . . . . . . A 1 ASN HA . 30994 1 3 . 1 . 1 1 1 ASN HB2 H 1 2.3450 . . . . . . . A 1 ASN HB2 . 30994 1 4 . 1 . 1 1 1 ASN HB3 H 1 2.2587 . . . . . . . A 1 ASN HB3 . 30994 1 5 . 1 . 1 1 1 ASN HD21 H 1 7.2434 . . . . . . . A 1 ASN HD21 . 30994 1 6 . 1 . 1 1 1 ASN HD22 H 1 6.8358 . . . . . . . A 1 ASN HD22 . 30994 1 7 . 1 . 1 1 1 ASN CA C 13 53.5406 . . . . . . . A 1 ASN CA . 30994 1 8 . 1 . 1 1 1 ASN CB C 13 39.6352 . . . . . . . A 1 ASN CB . 30994 1 9 . 1 . 1 1 1 ASN N N 15 123.7442 . . . . . . . A 1 ASN N . 30994 1 10 . 1 . 1 1 1 ASN ND2 N 15 109.4113 . . . . . . . A 1 ASN ND2 . 30994 1 11 . 1 . 1 2 2 DTY H H 1 8.4677 . . . . . . . A 2 DTY H . 30994 1 12 . 1 . 1 2 2 DTY N N 15 119.7305 . . . . . . . A 2 DTY N . 30994 1 13 . 1 . 1 2 2 DTY CA C 13 59.4505 . . . . . . . A 2 DTY CA . 30994 1 14 . 1 . 1 2 2 DTY CB C 13 38.3285 . . . . . . . A 2 DTY CB . 30994 1 15 . 1 . 1 2 2 DTY HA H 1 4.0683 . . . . . . . A 2 DTY HA . 30994 1 16 . 1 . 1 2 2 DTY HB2 H 1 2.7676 . . . . . . . A 2 DTY HB2 . 30994 1 17 . 1 . 1 2 2 DTY HB3 H 1 2.9321 . . . . . . . A 2 DTY HB3 . 30994 1 18 . 1 . 1 2 2 DTY HD1 H 1 7.0153 . . . . . . . A 2 DTY HD1 . 30994 1 19 . 1 . 1 2 2 DTY HE1 H 1 6.6605 . . . . . . . A 2 DTY HE1 . 30994 1 20 . 1 . 1 3 3 DSG H H 1 8.0290 . . . . . . . A 3 DSG H . 30994 1 21 . 1 . 1 3 3 DSG CA C 13 53.5349 . . . . . . . A 3 DSG CA . 30994 1 22 . 1 . 1 3 3 DSG CB C 13 39.4464 . . . . . . . A 3 DSG CB . 30994 1 23 . 1 . 1 3 3 DSG HA H 1 4.4400 . . . . . . . A 3 DSG HA . 30994 1 24 . 1 . 1 3 3 DSG HB2 H 1 2.5295 . . . . . . . A 3 DSG HB2 . 30994 1 25 . 1 . 1 3 3 DSG HB3 H 1 2.5410 . . . . . . . A 3 DSG HB3 . 30994 1 26 . 1 . 1 3 3 DSG HD21 H 1 7.2260 . . . . . . . A 3 DSG HD21 . 30994 1 27 . 1 . 1 3 3 DSG HD22 H 1 6.8249 . . . . . . . A 3 DSG HD22 . 30994 1 28 . 1 . 1 3 3 DSG ND2 N 15 109.2451 . . . . . . . A 3 DSG ND2 . 30994 1 29 . 1 . 1 4 4 GLN H H 1 7.1256 . . . . . . . A 4 GLN H . 30994 1 30 . 1 . 1 4 4 GLN HA H 1 4.4335 . . . . . . . A 4 GLN HA . 30994 1 31 . 1 . 1 4 4 GLN HB2 H 1 1.9252 . . . . . . . A 4 GLN HB2 . 30994 1 32 . 1 . 1 4 4 GLN HB3 H 1 1.7953 . . . . . . . A 4 GLN HB3 . 30994 1 33 . 1 . 1 4 4 GLN HG2 H 1 2.1295 . . . . . . . A 4 GLN HG2 . 30994 1 34 . 1 . 1 4 4 GLN HG3 H 1 2.1380 . . . . . . . A 4 GLN HG3 . 30994 1 35 . 1 . 1 4 4 GLN CA C 13 53.5542 . . . . . . . A 4 GLN CA . 30994 1 36 . 1 . 1 4 4 GLN CB C 13 29.6571 . . . . . . . A 4 GLN CB . 30994 1 37 . 1 . 1 4 4 GLN N N 15 116.0043 . . . . . . . A 4 GLN N . 30994 1 38 . 1 . 1 5 5 PRO HA H 1 4.2863 . . . . . . . A 5 PRO HA . 30994 1 39 . 1 . 1 5 5 PRO HB2 H 1 2.1359 . . . . . . . A 5 PRO HB2 . 30994 1 40 . 1 . 1 5 5 PRO HB3 H 1 1.9953 . . . . . . . A 5 PRO HB3 . 30994 1 41 . 1 . 1 5 5 PRO HG2 H 1 1.8838 . . . . . . . A 5 PRO HG2 . 30994 1 42 . 1 . 1 5 5 PRO HG3 H 1 1.8004 . . . . . . . A 5 PRO HG3 . 30994 1 43 . 1 . 1 5 5 PRO HD2 H 1 3.8084 . . . . . . . A 5 PRO HD2 . 30994 1 44 . 1 . 1 5 5 PRO HD3 H 1 3.6443 . . . . . . . A 5 PRO HD3 . 30994 1 45 . 1 . 1 5 5 PRO CA C 13 63.2751 . . . . . . . A 5 PRO CA . 30994 1 46 . 1 . 1 6 6 DSG H H 1 8.4394 . . . . . . . A 6 DSG H . 30994 1 47 . 1 . 1 6 6 DSG N N 15 115.5554 . . . . . . . A 6 DSG N . 30994 1 48 . 1 . 1 6 6 DSG CA C 13 58.0288 . . . . . . . A 6 DSG CA . 30994 1 49 . 1 . 1 6 6 DSG CB C 13 63.4600 . . . . . . . A 6 DSG CB . 30994 1 50 . 1 . 1 6 6 DSG HA H 1 4.1890 . . . . . . . A 6 DSG HA . 30994 1 51 . 1 . 1 6 6 DSG HB2 H 1 3.6869 . . . . . . . A 6 DSG HB2 . 30994 1 52 . 1 . 1 6 6 DSG HB3 H 1 3.6121 . . . . . . . A 6 DSG HB3 . 30994 1 53 . 1 . 1 6 6 DSG HD21 H 1 6.7576 . . . . . . . A 6 DSG HD21 . 30994 1 54 . 1 . 1 6 6 DSG HD22 H 1 7.2062 . . . . . . . A 6 DSG HD22 . 30994 1 55 . 1 . 1 6 6 DSG ND2 N 15 109.1520 . . . . . . . A 6 DSG ND2 . 30994 1 56 . 1 . 1 7 7 SER H H 1 7.7829 . . . . . . . A 7 SER H . 30994 1 57 . 1 . 1 7 7 SER HA H 1 4.6124 . . . . . . . A 7 SER HA . 30994 1 58 . 1 . 1 7 7 SER HB2 H 1 2.6531 . . . . . . . A 7 SER HB2 . 30994 1 59 . 1 . 1 7 7 SER HB3 H 1 2.2884 . . . . . . . A 7 SER HB3 . 30994 1 60 . 1 . 1 7 7 SER CA C 13 53.4161 . . . . . . . A 7 SER CA . 30994 1 61 . 1 . 1 7 7 SER CB C 13 40.5468 . . . . . . . A 7 SER CB . 30994 1 62 . 1 . 1 7 7 SER N N 15 118.9516 . . . . . . . A 7 SER N . 30994 1 63 . 1 . 1 8 8 KV6 H1 H 1 7.0897 . . . . . . . A 8 KV6 H1 . 30994 1 64 . 1 . 1 8 8 KV6 N N 15 124.3084 . . . . . . . A 8 KV6 N . 30994 1 65 . 1 . 1 8 8 KV6 CA C 13 44.6859 . . . . . . . A 8 KV6 CA . 30994 1 66 . 1 . 1 8 8 KV6 CB C 13 49.6789 . . . . . . . A 8 KV6 CB . 30994 1 67 . 1 . 1 8 8 KV6 CD C 13 34.3290 . . . . . . . A 8 KV6 CD . 30994 1 68 . 1 . 1 8 8 KV6 CG C 13 37.4157 . . . . . . . A 8 KV6 CG . 30994 1 69 . 1 . 1 8 8 KV6 HA1 H 1 2.3491 . . . . . . . A 8 KV6 HA1 . 30994 1 70 . 1 . 1 8 8 KV6 HA2 H 1 2.3092 . . . . . . . A 8 KV6 HA2 . 30994 1 71 . 1 . 1 8 8 KV6 HB H 1 3.9432 . . . . . . . A 8 KV6 HB . 30994 1 72 . 1 . 1 8 8 KV6 HD1 H 1 1.2140 . . . . . . . A 8 KV6 HD1 . 30994 1 73 . 1 . 1 8 8 KV6 HG1 H 1 1.4361 . . . . . . . A 8 KV6 HG1 . 30994 1 74 . 1 . 1 8 8 KV6 HG2 H 1 1.3951 . . . . . . . A 8 KV6 HG2 . 30994 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 30994 _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 2 _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 . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 #INAME 1 H #INAME 2 H #CYANAFORMAT HH 1 4.289 3.808 1 T 5.783e+09 0.00e+00 a 0 HA.5 HD2.5 2 4.292 3.642 1 T 7.556e+09 0.00e+00 a 0 HA.5 HD3.5 3 4.284 2.138 1 T 3.007e+10 0.00e+00 a 0 HA.5 HB2.5 4 4.282 2.010 1 T 6.011e+09 0.00e+00 a 0 HA.5 HB3.5 5 4.287 1.883 1 T 7.808e+09 0.00e+00 a 0 HA.5 HG2.5 6 4.283 1.799 1 T 1.400e+10 0.00e+00 a 0 HA.5 HG3.5 7 8.438 4.189 1 T 2.450e+10 0.00e+00 a 0 H.6 HA.6 8 8.436 3.685 1 T 8.727e+09 0.00e+00 a 0 H.6 HB2.6 9 8.437 3.611 1 T 1.146e+10 0.00e+00 a 0 H.6 HB3.6 11 7.787 4.612 1 T 1.294e+10 0.00e+00 a 0 H.7 HA.7 12 7.787 2.656 1 T 7.590e+09 0.00e+00 a 0 H.7 HB2.7 13 7.781 2.291 1 T 1.571e+10 0.00e+00 a 0 H.7 HB3.7 15 7.966 4.425 1 T 1.484e+10 0.00e+00 a 0 H.1 HA.1 16 7.962 2.347 1 T 4.524e+10 0.00e+00 a 0 H.1 HB2.1 17 7.963 2.288 1 T 2.133e+10 0.00e+00 a 0 H.1 HB3.1 20 7.244 6.835 1 T 3.374e+11 0.00e+00 a 0 HD21.1 HD22.1 21 6.836 7.239 1 T 3.805e+11 0.00e+00 a 0 HD22.1 HD21.1 25 8.444 8.011 1 T 1.151e+10 0.00e+00 a 0 H.2 H.1 26 8.469 4.068 1 T 1.365e+10 0.00e+00 a 0 H.2 HA.2 27 8.473 2.931 1 T 9.973e+09 0.00e+00 a 0 H.2 HB3.2 28 8.469 2.768 1 T 2.040e+10 0.00e+00 a 0 H.2 HB2.2 29 8.034 4.436 1 T 1.353e+10 0.00e+00 a 0 H.3 HA.3 30 8.029 2.530 1 T 1.634e+10 0.00e+00 a 0 H.3 HB2.3 31 8.032 2.541 1 T 1.664e+10 0.00e+00 a 0 H.3 HB3.3 32 7.217 6.819 1 T 3.489e+11 0.00e+00 a 0 HD21.3 HD22.3 33 6.827 7.228 1 T 4.073e+11 0.00e+00 a 0 HD22.3 HD21.3 38 7.011 6.661 1 T 6.151e+10 0.00e+00 a 0 HD1.2 HE1.2 39 6.659 7.017 1 T 5.260e+10 0.00e+00 a 0 HE1.2 HD1.2 45 7.122 4.434 1 T 2.938e+10 0.00e+00 a 0 H.4 HA.4 46 7.122 2.136 1 T 1.342e+10 0.00e+00 a 0 H.4 HG3.4 47 7.125 2.136 1 T 1.292e+10 0.00e+00 a 0 H.4 HG2.4 48 7.123 1.924 1 T 1.224e+10 0.00e+00 a 0 H.4 HB2.4 49 7.130 1.795 1 T 2.232e+10 0.00e+00 a 0 H.4 HB3.4 50 4.069 8.472 1 T 1.246e+10 0.00e+00 a 0 HA.2 H.2 51 2.928 8.472 1 T 5.766e+09 0.00e+00 a 0 HB3.2 H.2 52 2.770 8.472 1 T 1.072e+10 0.00e+00 a 0 HB2.2 H.2 53 4.190 8.439 1 T 2.263e+10 0.00e+00 a 0 HA.6 H.6 54 4.437 8.027 1 T 1.891e+10 0.00e+00 a 0 HA.3 H.3 55 2.551 8.030 1 T 1.073e+10 0.00e+00 a 0 HB3.3 H.3 56 2.529 8.026 1 T 1.783e+10 0.00e+00 a 0 HB2.3 H.3 57 4.431 7.965 1 T 1.545e+10 0.00e+00 a 0 HA.1 H.1 58 2.349 7.963 1 T 3.490e+10 0.00e+00 a 0 HB2.1 H.1 59 2.259 7.963 1 T 1.636e+10 0.00e+00 a 0 HB3.1 H.1 60 4.610 7.782 1 T 1.500e+10 0.00e+00 a 0 HA.7 H.7 61 2.642 7.783 1 T 6.518e+09 0.00e+00 a 0 HB2.7 H.7 62 2.294 7.784 1 T 7.677e+09 0.00e+00 a 0 HB3.7 H.7 64 4.437 7.126 1 T 2.752e+10 0.00e+00 a 0 HA.4 H.4 65 2.133 7.128 1 T 1.095e+10 0.00e+00 a 0 HG2.4 H.4 66 1.923 7.128 1 T 9.874e+09 0.00e+00 a 0 HB2.4 H.4 67 1.804 7.129 1 T 1.160e+10 0.00e+00 a 0 HB3.4 H.4 72 1.440 7.088 1 T 8.879e+09 0.00e+00 a 0 HG1.8 HN.8 73 1.208 7.088 1 T 8.686e+09 0.00e+00 a 0 HD1.8 HN.8 74 2.260 7.243 1 T 7.267e+09 0.00e+00 a 0 HB3.1 HD21.1 75 4.617 2.655 1 T 2.151e+10 0.00e+00 a 0 HA.7 HB2.7 76 4.612 2.289 1 T 1.400e+10 0.00e+00 a 0 HA.7 HB3.7 77 4.066 2.934 1 T 2.213e+10 0.00e+00 a 0 HA.2 HB3.2 78 4.065 2.770 1 T 2.036e+10 0.00e+00 a 0 HA.2 HB2.2 79 4.428 2.342 1 T 1.626e+10 0.00e+00 a 0 HA.1 HB2.1 80 4.426 2.256 1 T 1.705e+10 0.00e+00 a 0 HA.1 HB3.1 81 4.437 2.132 1 T 1.407e+10 0.00e+00 a 0 HA.4 HG2.4 82 4.432 1.922 1 T 1.515e+10 0.00e+00 a 0 HA.4 HB2.4 83 4.427 1.793 1 T 1.303e+10 0.00e+00 a 0 HA.4 HB3.4 84 4.440 2.529 1 T 3.680e+10 0.00e+00 a 0 HA.3 HB2.3 85 4.189 3.689 1 T 2.277e+10 0.00e+00 a 0 HA.6 HB2.6 86 4.189 3.614 1 T 1.581e+10 0.00e+00 a 0 HA.6 HB3.6 87 4.441 2.538 1 T 3.585e+10 0.00e+00 a 0 HA.3 HB3.3 88 2.641 4.614 1 T 1.197e+10 0.00e+00 a 0 HB2.7 HA.7 89 2.290 4.613 1 T 4.887e+09 0.00e+00 a 0 HB3.7 HA.7 90 2.524 4.437 1 T 2.384e+10 0.00e+00 a 0 HB3.3 HA.3 91 2.528 4.438 1 T 2.302e+10 0.00e+00 a 0 HB2.3 HA.3 92 2.340 4.426 1 T 1.424e+10 0.00e+00 a 0 HB2.1 HA.1 93 2.263 4.426 1 T 1.380e+10 0.00e+00 a 0 HB3.1 HA.1 94 2.131 4.435 1 T 1.328e+10 0.00e+00 a 0 HG2.4 HA.4 95 1.918 4.433 1 T 1.226e+10 0.00e+00 a 0 HB2.4 HA.4 96 1.804 4.434 1 T 1.175e+10 0.00e+00 a 0 HB3.4 HA.4 97 2.141 4.286 1 T 2.049e+10 0.00e+00 a 0 HB2.5 HA.5 98 2.000 4.289 1 T 7.941e+09 0.00e+00 a 0 HB3.5 HA.5 99 1.874 4.286 1 T 1.004e+10 0.00e+00 a 0 HG2.5 HA.5 100 1.806 4.285 1 T 9.190e+09 0.00e+00 a 0 HG3.5 HA.5 101 2.929 4.069 1 T 8.998e+09 0.00e+00 a 0 HB3.2 HA.2 102 2.763 4.067 1 T 8.875e+09 0.00e+00 a 0 HB2.2 HA.2 103 2.134 3.808 1 T 7.476e+09 0.00e+00 a 0 HB2.5 HD2.5 104 1.992 3.808 1 T 1.325e+10 0.00e+00 a 0 HB3.5 HD2.5 105 1.878 3.809 1 T 1.461e+10 0.00e+00 a 0 HG2.5 HD2.5 106 1.807 3.809 1 T 8.043e+09 0.00e+00 a 0 HG3.5 HD2.5 107 2.130 3.642 1 T 8.872e+09 0.00e+00 a 0 HB2.5 HD3.5 108 1.997 3.645 1 T 1.652e+10 0.00e+00 a 0 HB3.5 HD3.5 109 1.879 3.646 1 T 1.520e+10 0.00e+00 a 0 HG2.5 HD3.5 110 1.806 3.645 1 T 1.348e+10 0.00e+00 a 0 HG3.5 HD3.5 111 2.139 1.995 1 T 4.499e+10 0.00e+00 a 0 HB2.5 HB3.5 112 2.134 1.879 1 T 3.301e+10 0.00e+00 a 0 HB2.5 HG2.5 113 1.992 1.876 1 T 1.413e+11 0.00e+00 a 0 HB3.5 HG2.5 114 2.132 1.795 1 T 9.064e+10 0.00e+00 a 0 HB2.5 HG3.5 115 2.121 1.796 1 T 7.559e+10 0.00e+00 a 0 HG2.4 HB3.4 116 1.997 1.795 1 T 4.975e+10 0.00e+00 a 0 HB3.5 HG3.5 117 1.931 2.136 1 T 6.119e+10 0.00e+00 a 0 HB2.4 HG3.4 118 1.873 2.139 1 T 3.504e+10 0.00e+00 a 0 HG2.5 HB2.5 119 1.994 2.136 1 T 4.684e+10 0.00e+00 a 0 HB3.5 HB2.5 120 1.802 2.135 1 T 7.576e+10 0.00e+00 a 0 HG3.5 HB2.5 121 2.133 1.927 1 T 5.869e+10 0.00e+00 a 0 HG3.4 HB2.4 122 1.796 1.996 1 T 3.710e+10 0.00e+00 a 0 HG3.5 HB3.5 123 1.879 1.993 1 T 1.364e+11 0.00e+00 a 0 HG2.5 HB3.5 124 1.908 1.796 1 T 1.021e+11 0.00e+00 a 0 HG2.5 HG3.5 125 1.803 1.920 1 T 1.097e+11 0.00e+00 a 0 HG3.5 HG2.5 126 8.442 4.284 1 T 5.354e+10 0.00e+00 a 0 H.6 HA.5 127 8.444 7.785 1 T 1.289e+10 0.00e+00 a 0 H.6 H.7 128 7.777 4.189 1 T 2.542e+10 0.00e+00 a 0 H.7 HA.6 131 7.246 2.346 1 T 5.708e+09 0.00e+00 a 0 HD21.1 HB2.1 132 7.248 2.254 1 T 6.589e+09 0.00e+00 a 0 HD21.1 HB3.1 133 6.837 2.344 1 T 5.759e+09 0.00e+00 a 0 HD22.1 HB2.1 134 6.836 2.247 1 T 6.275e+09 0.00e+00 a 0 HD22.1 HB3.1 135 8.468 7.964 1 T 8.589e+09 0.00e+00 a 0 H.2 H.1 136 7.226 2.531 1 T 5.638e+09 0.00e+00 a 0 HD21.3 HB2.3 137 6.824 2.539 1 T 8.597e+09 0.00e+00 a 0 HD22.3 HB3.3 138 8.030 2.764 1 T 4.388e+09 0.00e+00 a 0 H.3 HB2.2 139 8.022 2.932 1 T 3.614e+09 0.00e+00 a 0 H.3 HB3.2 140 8.475 2.348 1 T 4.117e+09 0.00e+00 a 0 H.2 HB2.1 141 8.467 2.246 1 T 4.182e+09 0.00e+00 a 0 H.2 HB3.1 142 7.015 2.771 1 T 8.534e+09 0.00e+00 a 0 HD1.2 HB2.2 143 7.013 2.933 1 T 1.108e+10 0.00e+00 a 0 HD1.2 HB3.2 144 7.016 4.070 1 T 5.664e+09 0.00e+00 a 0 HD1.2 HA.2 145 8.472 4.427 1 T 3.592e+10 0.00e+00 a 0 H.2 HA.1 146 7.021 4.433 1 T 4.220e+09 0.00e+00 a 0 HD1.2 HA.1 147 8.470 8.032 1 T 1.570e+10 0.00e+00 a 0 H.2 H.3 148 8.027 8.466 1 T 1.508e+10 0.00e+00 a 0 H.3 H.2 149 7.964 8.468 1 T 7.652e+09 0.00e+00 a 0 H.1 H.2 150 7.776 8.443 1 T 1.099e+10 0.00e+00 a 0 H.7 H.6 151 8.032 7.128 1 T 1.937e+10 0.00e+00 a 0 H.3 H.4 154 8.034 4.072 1 T 9.603e+09 0.00e+00 a 0 H.3 HA.2 155 7.126 2.530 1 T 6.207e+09 0.00e+00 a 0 H.4 HB2.3 156 8.445 2.139 1 T 6.891e+09 0.00e+00 a 0 H.6 HB2.5 157 8.436 1.800 1 T 6.776e+09 0.00e+00 a 0 H.6 HG3.5 159 4.435 3.808 1 T 4.329e+10 0.00e+00 a 0 HA.4 HD2.5 160 4.434 3.644 1 T 3.535e+10 0.00e+00 a 0 HA.4 HD3.5 161 2.929 2.766 1 T 9.268e+10 0.00e+00 a 0 HB3.2 HB2.2 162 2.766 2.933 1 T 1.135e+11 0.00e+00 a 0 HB2.2 HB3.2 163 7.208 6.758 1 T 3.592e+11 0.00e+00 a 0 HD22.6 HD21.6 164 6.755 7.207 1 T 3.331e+11 0.00e+00 a 0 HD21.6 HD22.6 165 7.089 3.943 1 T 1.367e+10 0.00e+00 a 0 HN.8 HB.8 174 4.188 7.781 1 T 2.982e+10 0.00e+00 a 0 HA.6 H.7 181 4.071 8.032 1 T 8.354e+09 0.00e+00 a 0 HA.2 H.3 182 7.127 8.029 1 T 2.808e+10 0.00e+00 a 0 H.4 H.3 184 7.204 2.654 1 T 4.559e+09 0.00e+00 a 0 HD22.6 HB2.7 185 7.206 2.284 1 T 5.561e+09 0.00e+00 a 0 HD22.6 HB3.7 189 4.285 8.440 1 T 5.802e+10 0.00e+00 a 0 HA.5 H.6 191 4.426 8.471 1 T 4.075e+10 0.00e+00 a 0 HA.1 H.2 193 7.091 2.305 1 T 1.697e+10 0.00e+00 a 0 HN.8 HA2.8 194 7.091 2.347 1 T 1.223e+10 0.00e+00 a 0 HN.8 HA1.8 195 7.090 1.436 1 T 1.029e+10 0.00e+00 a 0 HN.8 HG1.8 196 7.089 1.394 1 T 1.317e+10 0.00e+00 a 0 HN.8 HG2.8 197 7.088 1.230 1 T 5.942e+09 0.00e+00 a 0 HN.8 HD1.8 198 7.091 2.655 1 T 6.054e+09 0.00e+00 a 0 HN.8 HB2.7 199 7.961 1.434 1 T 5.474e+09 0.00e+00 a 0 H.1 HG1.8 200 7.091 4.612 1 T 1.363e+10 0.00e+00 a 0 HN.8 HA.7 201 7.962 3.943 1 T 3.263e+10 0.00e+00 a 0 H.1 HB.8 202 7.783 7.091 1 T 2.093e+10 0.00e+00 a 0 H.7 HN.8 203 7.962 7.091 1 T 7.969e+09 0.00e+00 a 0 H.1 HN.8 204 3.941 2.348 1 T 8.458e+09 0.00e+00 a 0 HB.8 HA1.8 205 3.942 2.309 1 T 6.886e+09 0.00e+00 a 0 HB.8 HA2.8 206 2.349 1.437 1 T 1.784e+10 0.00e+00 a 0 HA1.8 HG1.8 207 2.350 1.397 1 T 1.549e+10 0.00e+00 a 0 HA1.8 HG2.8 208 2.313 1.437 1 T 1.401e+10 0.00e+00 a 0 HA2.8 HG1.8 209 2.313 1.394 1 T 1.034e+10 0.00e+00 a 0 HA2.8 HG2.8 212 1.432 2.349 1 T 1.024e+10 0.00e+00 a 0 HG1.8 HA1.8 213 1.399 2.349 1 T 9.989e+09 0.00e+00 a 0 HG2.8 HA1.8 214 1.393 2.306 1 T 8.283e+09 0.00e+00 a 0 HG2.8 HA2.8 215 1.434 2.305 1 T 8.903e+09 0.00e+00 a 0 HG1.8 HA2.8 216 2.348 3.943 1 T 2.281e+10 0.00e+00 a 0 HA1.8 HB.8 217 2.308 3.943 1 T 1.606e+10 0.00e+00 a 0 HA2.8 HB.8 218 1.395 3.944 1 T 7.187e+09 0.00e+00 a 0 HG2.8 HB.8 219 1.436 3.944 1 T 8.707e+09 0.00e+00 a 0 HG1.8 HB.8 220 1.394 7.091 1 T 8.973e+09 0.00e+00 a 0 HG2.8 HN.8 221 2.350 7.090 1 T 1.550e+10 0.00e+00 a 0 HA1.8 HN.8 222 2.305 7.090 1 T 1.385e+10 0.00e+00 a 0 HA2.8 HN.8 223 3.943 7.088 1 T 5.170e+09 0.00e+00 a 0 HB.8 HN.8 224 4.611 7.089 1 T 2.159e+10 0.00e+00 a 0 HA.7 HN.8 225 3.943 7.961 1 T 8.947e+09 0.00e+00 a 0 HB.8 H.1 226 7.088 7.783 1 T 2.076e+10 0.00e+00 a 0 HN.8 H.7 227 7.088 7.958 1 T 6.241e+09 0.00e+00 a 0 HN.8 H.1 228 2.655 2.290 1 T 3.040e+10 0.00e+00 a 0 HB2.7 HB3.7 229 2.288 2.654 1 T 5.310e+10 0.00e+00 a 0 HB3.7 HB2.7 ; 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 2 . . C 13 CA . . 6132.234 ppm . . . 4.76 . . 30994 1 stop_ save_