data_30669 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30669 _Entry.Title ; NMR solution structure of triazole bridged matriptase inhibitor ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-09-03 _Entry.Accession_date 2019-09-03 _Entry.Last_release_date 2020-01-24 _Entry.Original_release_date 2020-01-24 _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 _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_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30669 stop_ 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 A. White A. M. . . 30669 2 P. Harvey P. J. . . 30669 3 T. Durek T. . . . 30669 4 D. Craik D. J. . . 30669 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'BIOSYNTHETIC PROTEIN' . 30669 'Disulfide mimetic' . 30669 Inhibitor . 30669 Triazole . 30669 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30669 spectral_peak_list 1 30669 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 47 30669 '15N chemical shifts' 13 30669 '1H chemical shifts' 101 30669 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 2 . . 2021-10-10 2019-09-03 update BMRB 'update entry citation' 30669 1 . . 2020-04-16 2019-09-03 original author 'original release' 30669 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6U7U . 30669 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30669 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32270580 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Application and Structural Analysis of Triazole-Bridged Disulfide Mimetics in Cyclic Peptides ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Angew. Chem. Int. Ed. Engl.' _Citation.Journal_name_full . _Citation.Journal_volume 59 _Citation.Journal_issue 28 _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 11273 _Citation.Page_last 11277 _Citation.Year 2020 _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 Andrew White A. . . . 30669 1 2 Simon 'de Veer' S. . . . 30669 1 3 Guojie Wu G. . . . 30669 1 4 Peta Harvey P. . . . 30669 1 5 Kuok Yap K. . . . 30669 1 6 Gordon King G. J. . . 30669 1 7 Joakim Swedberg J. E. . . 30669 1 8 Conan Wang C. K. . . 30669 1 9 Ruby Law . . . . 30669 1 10 Thomas Durek T. . . . 30669 1 11 David Craik D. . . . 30669 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30669 _Assembly.ID 1 _Assembly.Name GLY-ARG-ALA-THR-LYS-SER-ILE-PRO-PRO-ARG-ALA-PHE-PRO-ASP _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 entity_1 1 $entity_1 A A yes . . . . . . 30669 1 2 entity_2 2 $entity_WMH B A no . . . . . . 30669 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 covalent single . 1 . 1 ALA 3 3 CB . 2 . 2 WMH 1 1 C . . . . . . . . . . . . 30669 1 2 covalent single . 1 . 1 ALA 11 11 CB . 2 . 2 WMH 1 1 C1 . . . . . . . . . . . . 30669 1 3 covalent single . 1 . 1 GLY 1 1 N . 1 . 1 ASP 14 14 C . . . . . . . . . . . . 30669 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30669 _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 ; GRATKSIPPRAFPD ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 14 _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 1515.735 _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 . GLY . 30669 1 2 . ARG . 30669 1 3 . ALA . 30669 1 4 . THR . 30669 1 5 . LYS . 30669 1 6 . SER . 30669 1 7 . ILE . 30669 1 8 . PRO . 30669 1 9 . PRO . 30669 1 10 . ARG . 30669 1 11 . ALA . 30669 1 12 . PHE . 30669 1 13 . PRO . 30669 1 14 . ASP . 30669 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 . GLY 1 1 30669 1 . ARG 2 2 30669 1 . ALA 3 3 30669 1 . THR 4 4 30669 1 . LYS 5 5 30669 1 . SER 6 6 30669 1 . ILE 7 7 30669 1 . PRO 8 8 30669 1 . PRO 9 9 30669 1 . ARG 10 10 30669 1 . ALA 11 11 30669 1 . PHE 12 12 30669 1 . PRO 13 13 30669 1 . ASP 14 14 30669 1 stop_ save_ save_entity_WMH _Entity.Sf_category entity _Entity.Sf_framecode entity_WMH _Entity.Entry_ID 30669 _Entity.ID 2 _Entity.BMRB_code WMH _Entity.Name entity_WMH _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID WMH _Entity.Nonpolymer_comp_label $chem_comp_WMH _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 83.092 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 1-methyl-1H-1,2,3-triazole BMRB 30669 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 1-methyl-1H-1,2,3-triazole BMRB 30669 2 WMH 'Three letter code' 30669 2 stop_ 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 1 WMH $chem_comp_WMH 30669 2 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 30669 _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 . 4232 organism . 'Helianthus annuus' 'common sunflower' . . Eukaryota Viridiplantae Helianthus annuus . . . . . . . . . . . . . 30669 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 30669 _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' . . . . . . . . . . . . . . . . 30669 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_WMH _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_WMH _Chem_comp.Entry_ID 30669 _Chem_comp.ID WMH _Chem_comp.Provenance PDB _Chem_comp.Name 1-methyl-1H-1,2,3-triazole _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code WMH _Chem_comp.PDB_code WMH _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-01-26 _Chem_comp.Modified_date 2020-01-26 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code WMH _Chem_comp.Number_atoms_all 11 _Chem_comp.Number_atoms_nh 6 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H5N3/c1-6-3-2-4-5-6/h2-3H,1H3 _Chem_comp.Mon_nstd_flag . _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 yes _Chem_comp.Formula 'C3 H5 N3' _Chem_comp.Formula_weight 83.092 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 6Q1U _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 Cn1ccnn1 SMILES CACTVS 3.385 30669 WMH Cn1ccnn1 SMILES 'OpenEye OEToolkits' 2.0.7 30669 WMH Cn1ccnn1 SMILES_CANONICAL CACTVS 3.385 30669 WMH Cn1ccnn1 SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.7 30669 WMH InChI=1S/C3H5N3/c1-6-3-2-4-5-6/h2-3H,1H3 InChI InChI 1.03 30669 WMH JWAWEQBUZOGIBZ-UHFFFAOYSA-N InChIKey InChI 1.03 30669 WMH n1(nncc1)C SMILES ACDLabs 12.01 30669 WMH 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 1-methyl-1,2,3-triazole 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.7 30669 WMH 1-methyl-1H-1,2,3-triazole 'SYSTEMATIC NAME' ACDLabs 12.01 30669 WMH 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 N1 . N . . N 0 . . . 1 yes no . . . . -44.199 . 11.947 . -26.704 . -0.640 0.007 -0.002 1 . 30669 WMH C C C C1 . C . . N 0 . . . 1 no no . . . . -44.454 . 10.633 . -27.273 . -2.105 0.019 0.002 2 . 30669 WMH C1 C1 C1 C2 . C . . N 0 . . . 1 yes no . . . . -43.032 . 12.429 . -26.219 . 0.162 1.096 -0.001 3 . 30669 WMH C2 C2 C2 C3 . C . . N 0 . . . 1 yes no . . . . -43.310 . 13.694 . -25.836 . 1.433 0.630 0.001 4 . 30669 WMH N1 N1 N1 N2 . N . . N 0 . . . 1 yes no . . . . -44.617 . 13.946 . -26.091 . 1.347 -0.705 0.001 5 . 30669 WMH N2 N2 N2 N3 . N . . N 0 . . . 1 yes no . . . . -45.164 . 12.873 . -26.622 . 0.106 -1.043 -0.001 6 . 30669 WMH H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . -45.505 . 10.568 . -27.591 . -2.466 0.024 1.030 7 . 30669 WMH H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -43.798 . 10.476 . -28.142 . -2.462 0.910 -0.513 8 . 30669 WMH H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . -44.251 . 9.860 . -26.517 . -2.477 -0.870 -0.510 9 . 30669 WMH H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . -42.085 . 11.915 . -26.153 . -0.149 2.131 -0.002 10 . 30669 WMH H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . -42.608 . 14.389 . -25.399 . 2.337 1.219 0.002 11 . 30669 WMH 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 C N no N 1 . 30669 WMH 2 . SING N N2 yes N 2 . 30669 WMH 3 . SING N C1 yes N 3 . 30669 WMH 4 . DOUB N2 N1 yes N 4 . 30669 WMH 5 . DOUB C1 C2 yes N 5 . 30669 WMH 6 . SING N1 C2 yes N 6 . 30669 WMH 7 . SING C H1 no N 7 . 30669 WMH 8 . SING C H2 no N 8 . 30669 WMH 9 . SING C H3 no N 9 . 30669 WMH 10 . SING C1 H4 no N 10 . 30669 WMH 11 . SING C2 H5 no N 11 . 30669 WMH stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30669 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.5 mM DR12, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 DR12 'natural abundance' . . 1 $entity_1 . . 1.5 . . mM 0.2 . . . 30669 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 30669 _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 pH 3.5 . pH 30669 1 pressure 1 . Pa 30669 1 temperature 298 . K 30669 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 30669 _Sample_condition_list.ID 2 _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 pH 3.5 . pH 30669 2 pressure 1 . Pa 30669 2 temperature 298 . K 30669 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30669 _Software.ID 1 _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' . . 30669 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30669 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30669 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30669 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30669 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30669 _Software.ID 3 _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 . . 30669 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30669 3 'peak picking' . 30669 3 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 30669 _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 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 30669 _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' . 600 . . . 30669 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 30669 _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 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30669 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30669 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30669 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30669 1 5 '2D 1H-1H E.COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30669 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 30669 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.76 internal direct 1 . . . . . 30669 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 30669 _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' . . . 30669 1 2 '2D 1H-1H NOESY' . . . 30669 1 3 '2D 1H-15N HSQC' . . . 30669 1 4 '2D 1H-13C HSQC' . . . 30669 1 5 '2D 1H-1H E.COSY' . . . 30669 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 GLY H H 1 8.477 0.001 . . . . . . A 1 GLY H1 . 30669 1 2 . 1 . 1 1 1 GLY HA2 H 1 4.441 0.007 . . . . . . A 1 GLY HA2 . 30669 1 3 . 1 . 1 1 1 GLY HA3 H 1 3.718 0.002 . . . . . . A 1 GLY HA3 . 30669 1 4 . 1 . 1 1 1 GLY CA C 13 42.224 0.010 . . . . . . A 1 GLY CA . 30669 1 5 . 1 . 1 1 1 GLY N N 15 108.758 0.000 . . . . . . A 1 GLY N . 30669 1 6 . 1 . 1 2 2 ARG H H 1 7.935 0.001 . . . . . . A 2 ARG H . 30669 1 7 . 1 . 1 2 2 ARG HA H 1 4.386 0.004 . . . . . . A 2 ARG HA . 30669 1 8 . 1 . 1 2 2 ARG HB2 H 1 1.860 0.004 . . . . . . A 2 ARG HB2 . 30669 1 9 . 1 . 1 2 2 ARG HB3 H 1 2.019 0.004 . . . . . . A 2 ARG HB3 . 30669 1 10 . 1 . 1 2 2 ARG HG2 H 1 1.621 0.009 . . . . . . A 2 ARG HG2 . 30669 1 11 . 1 . 1 2 2 ARG HG3 H 1 1.621 0.009 . . . . . . A 2 ARG HG3 . 30669 1 12 . 1 . 1 2 2 ARG HD2 H 1 3.163 0.006 . . . . . . A 2 ARG HD2 . 30669 1 13 . 1 . 1 2 2 ARG HD3 H 1 3.162 0.008 . . . . . . A 2 ARG HD3 . 30669 1 14 . 1 . 1 2 2 ARG HE H 1 7.679 0.001 . . . . . . A 2 ARG HE . 30669 1 15 . 1 . 1 2 2 ARG CA C 13 54.519 0.000 . . . . . . A 2 ARG CA . 30669 1 16 . 1 . 1 2 2 ARG CB C 13 28.269 0.017 . . . . . . A 2 ARG CB . 30669 1 17 . 1 . 1 2 2 ARG CG C 13 25.393 0.000 . . . . . . A 2 ARG CG . 30669 1 18 . 1 . 1 2 2 ARG CD C 13 40.660 0.000 . . . . . . A 2 ARG CD . 30669 1 19 . 1 . 1 2 2 ARG N N 15 121.724 0.000 . . . . . . A 2 ARG N . 30669 1 20 . 1 . 1 2 2 ARG NE N 15 125.302 0.000 . . . . . . A 2 ARG NE . 30669 1 21 . 1 . 1 3 3 ALA H H 1 8.758 0.002 . . . . . . A 3 ALA H . 30669 1 22 . 1 . 1 3 3 ALA HA H 1 5.694 0.001 . . . . . . A 3 ALA HA . 30669 1 23 . 1 . 1 3 3 ALA HB1 H 1 2.245 0.005 . . . . . . A 3 ALA HB1 . 30669 1 24 . 1 . 1 3 3 ALA HB2 H 1 2.637 0.003 . . . . . . A 3 ALA HB2 . 30669 1 25 . 1 . 1 3 3 ALA HB3 H 1 2.637 0.003 . . . . . . A 3 ALA HB3 . 30669 1 26 . 1 . 1 3 3 ALA CA C 13 51.366 0.000 . . . . . . A 3 ALA CA . 30669 1 27 . 1 . 1 3 3 ALA CB C 13 36.540 0.003 . . . . . . A 3 ALA CB . 30669 1 28 . 1 . 1 3 3 ALA N N 15 121.510 0.000 . . . . . . A 3 ALA N . 30669 1 29 . 1 . 1 4 4 THR H H 1 8.780 0.002 . . . . . . A 4 THR H . 30669 1 30 . 1 . 1 4 4 THR HA H 1 4.483 0.001 . . . . . . A 4 THR HA . 30669 1 31 . 1 . 1 4 4 THR HB H 1 4.483 0.002 . . . . . . A 4 THR HB . 30669 1 32 . 1 . 1 4 4 THR HG21 H 1 1.296 0.002 . . . . . . A 4 THR HG21 . 30669 1 33 . 1 . 1 4 4 THR HG22 H 1 1.296 0.002 . . . . . . A 4 THR HG22 . 30669 1 34 . 1 . 1 4 4 THR HG23 H 1 1.296 0.002 . . . . . . A 4 THR HG23 . 30669 1 35 . 1 . 1 4 4 THR CA C 13 57.971 0.000 . . . . . . A 4 THR CA . 30669 1 36 . 1 . 1 4 4 THR CB C 13 67.875 0.000 . . . . . . A 4 THR CB . 30669 1 37 . 1 . 1 4 4 THR CG2 C 13 19.609 0.000 . . . . . . A 4 THR CG2 . 30669 1 38 . 1 . 1 4 4 THR N N 15 112.986 0.000 . . . . . . A 4 THR N . 30669 1 39 . 1 . 1 5 5 LYS H H 1 8.557 0.000 . . . . . . A 5 LYS H . 30669 1 40 . 1 . 1 5 5 LYS HA H 1 4.514 0.008 . . . . . . A 5 LYS HA . 30669 1 41 . 1 . 1 5 5 LYS HB2 H 1 1.648 0.002 . . . . . . A 5 LYS HB2 . 30669 1 42 . 1 . 1 5 5 LYS HB3 H 1 2.040 0.001 . . . . . . A 5 LYS HB3 . 30669 1 43 . 1 . 1 5 5 LYS HG2 H 1 1.411 0.000 . . . . . . A 5 LYS HG2 . 30669 1 44 . 1 . 1 5 5 LYS HG3 H 1 1.503 0.001 . . . . . . A 5 LYS HG3 . 30669 1 45 . 1 . 1 5 5 LYS HD2 H 1 1.682 0.005 . . . . . . A 5 LYS HD2 . 30669 1 46 . 1 . 1 5 5 LYS HD3 H 1 1.682 0.005 . . . . . . A 5 LYS HD3 . 30669 1 47 . 1 . 1 5 5 LYS HE2 H 1 3.018 0.001 . . . . . . A 5 LYS HE2 . 30669 1 48 . 1 . 1 5 5 LYS HE3 H 1 3.018 0.001 . . . . . . A 5 LYS HE3 . 30669 1 49 . 1 . 1 5 5 LYS HZ1 H 1 7.525 0.001 . . . . . . A 5 LYS HZ1 . 30669 1 50 . 1 . 1 5 5 LYS HZ2 H 1 7.525 0.001 . . . . . . A 5 LYS HZ2 . 30669 1 51 . 1 . 1 5 5 LYS HZ3 H 1 7.525 0.001 . . . . . . A 5 LYS HZ3 . 30669 1 52 . 1 . 1 5 5 LYS CA C 13 52.381 0.000 . . . . . . A 5 LYS CA . 30669 1 53 . 1 . 1 5 5 LYS CB C 13 28.306 0.010 . . . . . . A 5 LYS CB . 30669 1 54 . 1 . 1 5 5 LYS CG C 13 22.141 0.017 . . . . . . A 5 LYS CG . 30669 1 55 . 1 . 1 5 5 LYS CD C 13 26.220 0.000 . . . . . . A 5 LYS CD . 30669 1 56 . 1 . 1 5 5 LYS CE C 13 39.549 0.000 . . . . . . A 5 LYS CE . 30669 1 57 . 1 . 1 5 5 LYS N N 15 119.956 0.000 . . . . . . A 5 LYS N . 30669 1 58 . 1 . 1 6 6 SER H H 1 7.214 0.002 . . . . . . A 6 SER H . 30669 1 59 . 1 . 1 6 6 SER HA H 1 4.349 0.003 . . . . . . A 6 SER HA . 30669 1 60 . 1 . 1 6 6 SER HB2 H 1 3.741 0.003 . . . . . . A 6 SER HB2 . 30669 1 61 . 1 . 1 6 6 SER HB3 H 1 3.879 0.003 . . . . . . A 6 SER HB3 . 30669 1 62 . 1 . 1 6 6 SER CA C 13 54.666 0.000 . . . . . . A 6 SER CA . 30669 1 63 . 1 . 1 6 6 SER CB C 13 62.612 0.009 . . . . . . A 6 SER CB . 30669 1 64 . 1 . 1 6 6 SER N N 15 113.722 0.000 . . . . . . A 6 SER N . 30669 1 65 . 1 . 1 7 7 ILE H H 1 8.243 0.003 . . . . . . A 7 ILE H . 30669 1 66 . 1 . 1 7 7 ILE HA H 1 4.275 0.001 . . . . . . A 7 ILE HA . 30669 1 67 . 1 . 1 7 7 ILE HB H 1 1.775 0.002 . . . . . . A 7 ILE HB . 30669 1 68 . 1 . 1 7 7 ILE HG12 H 1 1.041 0.005 . . . . . . A 7 ILE HG12 . 30669 1 69 . 1 . 1 7 7 ILE HG13 H 1 1.438 0.005 . . . . . . A 7 ILE HG13 . 30669 1 70 . 1 . 1 7 7 ILE HG21 H 1 0.821 0.003 . . . . . . A 7 ILE HG21 . 30669 1 71 . 1 . 1 7 7 ILE HG22 H 1 0.821 0.003 . . . . . . A 7 ILE HG22 . 30669 1 72 . 1 . 1 7 7 ILE HG23 H 1 0.821 0.003 . . . . . . A 7 ILE HG23 . 30669 1 73 . 1 . 1 7 7 ILE HD11 H 1 0.823 0.003 . . . . . . A 7 ILE HD11 . 30669 1 74 . 1 . 1 7 7 ILE HD12 H 1 0.823 0.003 . . . . . . A 7 ILE HD12 . 30669 1 75 . 1 . 1 7 7 ILE HD13 H 1 0.823 0.003 . . . . . . A 7 ILE HD13 . 30669 1 76 . 1 . 1 7 7 ILE CA C 13 55.092 0.000 . . . . . . A 7 ILE CA . 30669 1 77 . 1 . 1 7 7 ILE CB C 13 36.698 0.000 . . . . . . A 7 ILE CB . 30669 1 78 . 1 . 1 7 7 ILE CG1 C 13 24.268 0.005 . . . . . . A 7 ILE CG1 . 30669 1 79 . 1 . 1 7 7 ILE CG2 C 13 14.253 0.000 . . . . . . A 7 ILE CG2 . 30669 1 80 . 1 . 1 7 7 ILE CD1 C 13 10.027 0.000 . . . . . . A 7 ILE CD1 . 30669 1 81 . 1 . 1 7 7 ILE N N 15 119.139 0.000 . . . . . . A 7 ILE N . 30669 1 82 . 1 . 1 8 8 PRO HA H 1 5.081 0.004 . . . . . . A 8 PRO HA . 30669 1 83 . 1 . 1 8 8 PRO HB2 H 1 2.013 0.003 . . . . . . A 8 PRO HB2 . 30669 1 84 . 1 . 1 8 8 PRO HB3 H 1 2.438 0.003 . . . . . . A 8 PRO HB3 . 30669 1 85 . 1 . 1 8 8 PRO HG2 H 1 1.799 0.005 . . . . . . A 8 PRO HG2 . 30669 1 86 . 1 . 1 8 8 PRO HG3 H 1 1.940 0.004 . . . . . . A 8 PRO HG3 . 30669 1 87 . 1 . 1 8 8 PRO HD2 H 1 3.529 0.007 . . . . . . A 8 PRO HD2 . 30669 1 88 . 1 . 1 8 8 PRO HD3 H 1 3.529 0.007 . . . . . . A 8 PRO HD3 . 30669 1 89 . 1 . 1 8 8 PRO CA C 13 59.558 0.000 . . . . . . A 8 PRO CA . 30669 1 90 . 1 . 1 8 8 PRO CB C 13 30.346 0.013 . . . . . . A 8 PRO CB . 30669 1 91 . 1 . 1 8 8 PRO CG C 13 22.012 0.001 . . . . . . A 8 PRO CG . 30669 1 92 . 1 . 1 8 8 PRO CD C 13 47.252 0.000 . . . . . . A 8 PRO CD . 30669 1 93 . 1 . 1 9 9 PRO HA H 1 4.029 0.002 . . . . . . A 9 PRO HA . 30669 1 94 . 1 . 1 9 9 PRO HB2 H 1 1.483 0.005 . . . . . . A 9 PRO HB2 . 30669 1 95 . 1 . 1 9 9 PRO HB3 H 1 2.220 0.004 . . . . . . A 9 PRO HB3 . 30669 1 96 . 1 . 1 9 9 PRO HG2 H 1 2.108 0.001 . . . . . . A 9 PRO HG2 . 30669 1 97 . 1 . 1 9 9 PRO HG3 H 1 2.111 0.003 . . . . . . A 9 PRO HG3 . 30669 1 98 . 1 . 1 9 9 PRO HD2 H 1 3.689 0.003 . . . . . . A 9 PRO HD2 . 30669 1 99 . 1 . 1 9 9 PRO HD3 H 1 3.754 0.002 . . . . . . A 9 PRO HD3 . 30669 1 100 . 1 . 1 9 9 PRO CA C 13 60.579 0.000 . . . . . . A 9 PRO CA . 30669 1 101 . 1 . 1 9 9 PRO CB C 13 29.625 0.030 . . . . . . A 9 PRO CB . 30669 1 102 . 1 . 1 9 9 PRO CG C 13 24.693 0.000 . . . . . . A 9 PRO CG . 30669 1 103 . 1 . 1 9 9 PRO CD C 13 47.928 0.006 . . . . . . A 9 PRO CD . 30669 1 104 . 1 . 1 10 10 ARG H H 1 7.304 0.001 . . . . . . A 10 ARG H . 30669 1 105 . 1 . 1 10 10 ARG HA H 1 4.315 0.003 . . . . . . A 10 ARG HA . 30669 1 106 . 1 . 1 10 10 ARG HB2 H 1 1.457 0.005 . . . . . . A 10 ARG HB2 . 30669 1 107 . 1 . 1 10 10 ARG HB3 H 1 1.457 0.005 . . . . . . A 10 ARG HB3 . 30669 1 108 . 1 . 1 10 10 ARG HG2 H 1 1.254 0.004 . . . . . . A 10 ARG HG2 . 30669 1 109 . 1 . 1 10 10 ARG HG3 H 1 1.372 0.006 . . . . . . A 10 ARG HG3 . 30669 1 110 . 1 . 1 10 10 ARG HD2 H 1 3.030 0.002 . . . . . . A 10 ARG HD2 . 30669 1 111 . 1 . 1 10 10 ARG HD3 H 1 3.030 0.001 . . . . . . A 10 ARG HD3 . 30669 1 112 . 1 . 1 10 10 ARG HE H 1 6.971 0.001 . . . . . . A 10 ARG HE . 30669 1 113 . 1 . 1 10 10 ARG CA C 13 51.285 0.000 . . . . . . A 10 ARG CA . 30669 1 114 . 1 . 1 10 10 ARG CB C 13 29.716 0.000 . . . . . . A 10 ARG CB . 30669 1 115 . 1 . 1 10 10 ARG CG C 13 24.278 0.003 . . . . . . A 10 ARG CG . 30669 1 116 . 1 . 1 10 10 ARG CD C 13 40.527 0.000 . . . . . . A 10 ARG CD . 30669 1 117 . 1 . 1 10 10 ARG N N 15 119.221 0.000 . . . . . . A 10 ARG N . 30669 1 118 . 1 . 1 10 10 ARG NE N 15 124.894 0.000 . . . . . . A 10 ARG NE . 30669 1 119 . 1 . 1 11 11 ALA H H 1 8.599 0.002 . . . . . . A 11 ALA H . 30669 1 120 . 1 . 1 11 11 ALA HA H 1 5.414 0.009 . . . . . . A 11 ALA HA . 30669 1 121 . 1 . 1 11 11 ALA HB1 H 1 2.973 0.004 . . . . . . A 11 ALA HB1 . 30669 1 122 . 1 . 1 11 11 ALA HB2 H 1 3.160 0.004 . . . . . . A 11 ALA HB2 . 30669 1 123 . 1 . 1 11 11 ALA HB3 H 1 3.160 0.004 . . . . . . A 11 ALA HB2 . 30669 1 124 . 1 . 1 11 11 ALA CA C 13 50.886 0.000 . . . . . . A 11 ALA CA . 30669 1 125 . 1 . 1 11 11 ALA CB C 13 25.800 0.009 . . . . . . A 11 ALA CB . 30669 1 126 . 1 . 1 11 11 ALA N N 15 118.043 0.000 . . . . . . A 11 ALA N . 30669 1 127 . 1 . 1 12 12 PHE H H 1 8.902 0.001 . . . . . . A 12 PHE H . 30669 1 128 . 1 . 1 12 12 PHE HA H 1 4.956 0.002 . . . . . . A 12 PHE HA . 30669 1 129 . 1 . 1 12 12 PHE HB2 H 1 2.963 0.002 . . . . . . A 12 PHE HB2 . 30669 1 130 . 1 . 1 12 12 PHE HB3 H 1 3.410 0.005 . . . . . . A 12 PHE HB3 . 30669 1 131 . 1 . 1 12 12 PHE HD1 H 1 7.219 0.002 . . . . . . A 12 PHE HD1 . 30669 1 132 . 1 . 1 12 12 PHE HD2 H 1 7.219 0.002 . . . . . . A 12 PHE HD2 . 30669 1 133 . 1 . 1 12 12 PHE HE1 H 1 7.176 0.002 . . . . . . A 12 PHE HE1 . 30669 1 134 . 1 . 1 12 12 PHE HE2 H 1 7.176 0.002 . . . . . . A 12 PHE HE2 . 30669 1 135 . 1 . 1 12 12 PHE CA C 13 54.198 0.000 . . . . . . A 12 PHE CA . 30669 1 136 . 1 . 1 12 12 PHE CB C 13 36.964 0.023 . . . . . . A 12 PHE CB . 30669 1 137 . 1 . 1 12 12 PHE CD2 C 13 129.193 0.000 . . . . . . A 12 PHE CD2 . 30669 1 138 . 1 . 1 12 12 PHE CE2 C 13 128.380 0.000 . . . . . . A 12 PHE CE2 . 30669 1 139 . 1 . 1 12 12 PHE N N 15 121.756 0.000 . . . . . . A 12 PHE N . 30669 1 140 . 1 . 1 13 13 PRO HA H 1 4.416 0.003 . . . . . . A 13 PRO HA . 30669 1 141 . 1 . 1 13 13 PRO HB2 H 1 2.026 0.002 . . . . . . A 13 PRO HB2 . 30669 1 142 . 1 . 1 13 13 PRO HB3 H 1 2.466 0.002 . . . . . . A 13 PRO HB3 . 30669 1 143 . 1 . 1 13 13 PRO HG2 H 1 2.100 0.003 . . . . . . A 13 PRO HG2 . 30669 1 144 . 1 . 1 13 13 PRO HG3 H 1 2.215 0.001 . . . . . . A 13 PRO HG3 . 30669 1 145 . 1 . 1 13 13 PRO HD2 H 1 4.078 0.004 . . . . . . A 13 PRO HD2 . 30669 1 146 . 1 . 1 13 13 PRO HD3 H 1 4.078 0.004 . . . . . . A 13 PRO HD3 . 30669 1 147 . 1 . 1 13 13 PRO CA C 13 62.751 0.000 . . . . . . A 13 PRO CA . 30669 1 148 . 1 . 1 13 13 PRO CB C 13 29.147 0.000 . . . . . . A 13 PRO CB . 30669 1 149 . 1 . 1 13 13 PRO CG C 13 24.993 0.018 . . . . . . A 13 PRO CG . 30669 1 150 . 1 . 1 13 13 PRO CD C 13 48.579 0.000 . . . . . . A 13 PRO CD . 30669 1 151 . 1 . 1 14 14 ASP H H 1 7.822 0.001 . . . . . . A 14 ASP H . 30669 1 152 . 1 . 1 14 14 ASP HA H 1 4.531 0.002 . . . . . . A 14 ASP HA . 30669 1 153 . 1 . 1 14 14 ASP HB2 H 1 2.736 0.001 . . . . . . A 14 ASP HB2 . 30669 1 154 . 1 . 1 14 14 ASP HB3 H 1 3.130 0.002 . . . . . . A 14 ASP HB3 . 30669 1 155 . 1 . 1 14 14 ASP CA C 13 50.680 0.000 . . . . . . A 14 ASP CA . 30669 1 156 . 1 . 1 14 14 ASP CB C 13 36.353 0.009 . . . . . . A 14 ASP CB . 30669 1 157 . 1 . 1 14 14 ASP N N 15 113.717 0.000 . . . . . . A 14 ASP N . 30669 1 158 . 2 . 2 1 1 WMH C C 13 44.166 0.019 . . . . . . A 101 WMH C . 30669 1 159 . 2 . 2 1 1 WMH H2 H 1 4.535 0.004 . . . . . . A 101 WMH H2 . 30669 1 160 . 2 . 2 1 1 WMH H1 H 1 4.309 0.003 . . . . . . A 101 WMH H1 . 30669 1 161 . 2 . 2 1 1 WMH H5 H 1 7.420 0.000 . . . . . . A 101 WMH H5 . 30669 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 30669 _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 8.476 4.440 1 T 7.362e+05 0.00e+00 a 0 H.1 HA2.1 2 8.477 3.720 1 T 1.094e+06 0.00e+00 a 0 H.1 HA3.1 3 7.936 4.395 1 T 5.205e+05 0.00e+00 a 0 H.2 HA.2 4 7.934 4.435 1 T 3.205e+05 0.00e+00 a 0 H.2 HA2.1 5 7.935 2.021 1 T 9.258e+05 0.00e+00 a 0 H.2 HB2.2 6 7.935 1.862 1 T 3.919e+05 0.00e+00 a 0 H.2 HB3.2 7 7.935 1.634 1 T 3.931e+05 0.00e+00 a 0 H.2 HG2.2 8 7.679 2.021 1 T 1.623e+05 0.00e+00 a 0 HE.2 HB2.2 9 7.679 1.606 1 T 1.157e+05 0.00e+00 a 0 HE.2 HG3.2 10 7.678 3.163 1 T 6.710e+05 0.00e+00 a 0 HE.2 HD3.2 11 8.778 5.694 1 T 3.007e+06 0.00e+00 a 0 H.4 HA.3 12 8.758 4.387 1 T 2.587e+06 0.00e+00 a 0 H.3 HA.2 13 8.752 4.535 1 T 1.423e+05 0.00e+00 a 0 H.3 HG2.3 14 8.760 2.637 1 T 7.127e+05 0.00e+00 a 0 H.3 HB2.3 15 8.779 2.243 1 T 6.673e+05 0.00e+00 a 0 H.4 HB3.3 16 8.781 4.483 1 T 6.128e+05 0.00e+00 a 0 H.4 HB.4 16 8.781 4.483 1 T 6.128e+05 0.00e+00 a 0 H.4 HA.4 17 8.781 1.297 1 T 6.558e+05 0.00e+00 a 0 H.4 QG2.4 18 8.557 4.487 1 T 3.472e+06 0.00e+00 a 0 H.5 HB.4 19 8.557 2.040 1 T 1.842e+05 0.00e+00 a 0 H.5 HB2.5 20 8.557 1.648 1 T 8.257e+05 0.00e+00 a 0 H.5 HB3.5 21 7.212 4.348 1 T 6.031e+05 0.00e+00 a 0 H.6 HA.6 22 7.214 3.736 1 T 2.506e+05 0.00e+00 a 0 H.6 HB3.6 23 7.213 4.499 1 T 6.518e+05 0.00e+00 a 0 H.6 HA.5 24 8.232 4.276 1 T 3.476e+05 0.00e+00 a 0 H.7 HA.7 25 8.244 4.347 1 T 1.408e+06 0.00e+00 a 0 H.7 HA.6 26 8.244 3.883 1 T 9.845e+05 0.00e+00 a 0 H.7 HB2.6 27 8.244 3.742 1 T 2.542e+05 0.00e+00 a 0 H.7 HB3.6 28 8.244 1.777 1 T 8.111e+05 0.00e+00 a 0 H.7 HB.7 29 8.243 1.434 1 T 1.958e+05 0.00e+00 a 0 H.7 HG12.7 30 8.242 0.823 1 T 1.435e+05 0.00e+00 a 0 H.7 QD1.7 30 8.242 0.823 1 T 1.435e+05 0.00e+00 a 0 H.7 QG2.7 31 5.082 4.276 1 T 2.722e+05 0.00e+00 a 0 HA.8 HA.7 32 4.275 5.081 1 T 8.060e+05 0.00e+00 a 0 HA.7 HA.8 33 3.525 5.078 1 T 1.482e+05 0.00e+00 a 0 - - 34 2.439 5.080 1 T 6.467e+05 0.00e+00 a 0 - HA.8 36 2.014 5.084 1 T 4.300e+05 0.00e+00 a 0 - HA.8 37 3.524 1.944 1 T 9.958e+05 0.00e+00 a 0 HD3.8 HG2.8 38 3.528 1.799 1 T 9.226e+05 0.00e+00 a 0 HD2.8 HG3.8 39 3.751 5.081 1 T 1.523e+06 0.00e+00 a 0 HD2.9 HA.8 40 3.689 5.081 1 T 1.254e+06 0.00e+00 a 0 HD3.9 HA.8 41 3.754 4.029 1 T 3.378e+05 0.00e+00 a 0 - - 42 3.691 4.026 1 T 1.186e+05 0.00e+00 a 0 - - 43 3.687 1.482 1 T 1.469e+05 0.00e+00 a 0 HD3.9 HB3.9 44 4.026 1.473 1 T 3.340e+05 0.00e+00 a 0 HA.9 HB3.9 45 4.030 2.223 1 T 1.039e+06 0.00e+00 a 0 HA.9 HB2.9 46 4.033 2.111 1 T 1.421e+05 0.00e+00 a 0 HA.9 HG2.9 47 3.758 2.222 1 T 1.954e+05 0.00e+00 a 0 HD2.9 HB2.9 48 3.687 2.219 1 T 1.407e+05 0.00e+00 a 0 HD3.9 HB2.9 49 3.755 2.113 1 T 1.583e+06 0.00e+00 a 0 HD2.9 HG2.9 50 3.689 2.111 1 T 1.579e+06 0.00e+00 a 0 HD3.9 HG2.9 51 7.306 4.320 1 T 7.308e+05 0.00e+00 a 0 H.10 HA.10 52 7.304 4.031 1 T 2.458e+06 0.00e+00 a 0 H.10 HA.9 54 7.304 1.462 1 T 8.890e+05 0.00e+00 a 0 H.10 HB3.10 55 8.605 5.417 1 T 7.462e+05 0.00e+00 a 0 H.11 HA.11 56 8.598 4.317 1 T 2.208e+06 0.00e+00 a 0 H.11 HA.10 57 8.601 3.157 1 T 1.232e+05 0.00e+00 a 0 H.11 HB2.11 58 8.598 2.971 1 T 4.858e+05 0.00e+00 a 0 H.11 HB3.11 61 8.902 5.414 1 T 2.594e+06 0.00e+00 a 0 H.12 HA.11 62 8.903 3.406 1 T 1.995e+05 0.00e+00 a 0 H.12 HB2.12 63 8.902 2.963 1 T 1.271e+06 0.00e+00 a 0 H.12 HB3.12 64 8.902 3.163 1 T 6.258e+05 0.00e+00 a 0 H.12 HB2.11 65 8.902 5.695 1 T 2.375e+05 0.00e+00 a 0 H.12 HA.3 66 8.779 5.415 1 T 1.913e+05 0.00e+00 a 0 H.4 HA.11 67 4.079 4.420 1 T 2.115e+05 0.00e+00 a 0 HD3.13 HA.13 68 4.077 2.216 1 T 8.419e+05 0.00e+00 a 0 HD2.13 HG2.13 69 4.086 2.104 1 T 5.422e+05 0.00e+00 a 0 HD2.13 HG3.13 70 4.076 2.025 1 T 2.784e+05 0.00e+00 a 0 HD2.13 HB3.13 71 2.468 4.093 1 T 1.745e+05 0.00e+00 a 0 - - 72 2.468 4.417 1 T 8.275e+05 0.00e+00 a 0 HB2.13 HA.13 73 2.102 4.418 1 T 1.946e+05 0.00e+00 a 0 - - 74 2.212 4.409 1 T 1.690e+05 0.00e+00 a 0 HG2.13 HA.13 75 2.216 4.077 1 T 1.236e+06 0.00e+00 a 0 HG2.13 HD2.13 76 2.111 4.080 1 T 6.423e+05 0.00e+00 a 0 - - 77 2.030 4.077 1 T 5.543e+05 0.00e+00 a 0 HB3.13 HD2.13 78 4.078 4.954 1 T 2.155e+06 0.00e+00 a 0 HD3.13 HA.12 79 7.821 4.533 1 T 5.908e+05 0.00e+00 a 0 H.14 HA.14 80 7.821 4.418 1 T 1.872e+05 0.00e+00 a 0 H.14 HA.13 81 7.821 4.074 1 T 2.861e+05 0.00e+00 a 0 H.14 HD2.13 82 7.821 3.127 1 T 1.602e+05 0.00e+00 a 0 H.14 HB2.14 83 7.822 2.736 1 T 6.779e+05 0.00e+00 a 0 H.14 HB3.14 84 1.648 8.558 1 T 4.577e+05 0.00e+00 a 0 - - 85 7.219 2.963 1 T 8.129e+05 0.00e+00 a 0 QD.12 HB3.12 86 7.219 3.407 1 T 5.205e+05 0.00e+00 a 0 QD.12 HB2.12 87 7.219 4.953 1 T 2.545e+05 0.00e+00 a 0 QD.12 HA.12 88 7.178 2.964 1 T 1.178e+05 0.00e+00 a 0 QE.12 HB3.12 89 7.420 3.157 1 T 2.463e+05 0.00e+00 a 0 - HB2.11 90 7.420 2.970 1 T 1.054e+06 0.00e+00 a 0 - HB3.11 91 7.419 4.314 1 T 2.029e+05 0.00e+00 a 0 - HA.10 92 7.421 1.481 1 T 7.911e+04 0.00e+00 a 0 - - 93 7.420 8.601 1 T 4.404e+05 0.00e+00 a 0 - H.11 94 7.420 8.831 1 T 3.570e+05 0.00e+00 a 0 - - 95 8.902 4.954 1 T 2.105e+05 0.00e+00 a 0 H.12 HA.12 96 8.557 4.517 1 T 1.656e+06 0.00e+00 a 0 H.5 HA.5 97 8.477 4.534 1 T 2.368e+05 0.00e+00 a 0 H.1 HG2.3 98 8.901 4.309 1 T 1.564e+05 0.00e+00 a 0 H.12 HG3.3 99 7.212 3.878 1 T 7.962e+04 0.00e+00 a 0 H.6 HB2.6 100 7.936 3.718 1 T 1.637e+05 0.00e+00 a 0 H.2 HA3.1 101 7.821 3.407 1 T 4.367e+05 0.00e+00 a 0 H.14 HB2.12 102 7.821 2.962 1 T 3.418e+05 0.00e+00 a 0 H.14 HB3.12 103 7.934 3.145 1 T 8.230e+04 0.00e+00 a 0 H.2 HD3.2 104 7.934 2.963 1 T 2.534e+05 0.00e+00 a 0 H.2 HB3.12 105 8.558 1.503 1 T 9.063e+04 0.00e+00 a 0 H.5 HG2.5 106 8.598 1.458 1 T 3.606e+05 0.00e+00 a 0 H.11 HB2.10 107 8.557 1.298 1 T 1.292e+05 0.00e+00 a 0 H.5 QG2.4 108 8.782 1.466 1 T 1.498e+05 0.00e+00 a 0 H.4 HB2.10 109 8.759 1.859 1 T 2.505e+05 0.00e+00 a 0 H.3 HB3.2 110 8.759 2.019 1 T 9.584e+04 0.00e+00 a 0 H.3 HB2.2 111 8.759 1.621 1 T 1.183e+05 0.00e+00 a 0 H.3 HG2.2 112 7.821 2.026 1 T 2.722e+05 0.00e+00 a 0 H.14 HB3.13 113 8.243 1.044 1 T 9.847e+04 0.00e+00 a 0 H.7 HG13.7 114 7.303 2.226 1 T 1.854e+05 0.00e+00 a 0 H.10 HB2.9 115 7.217 2.022 1 T 2.466e+05 0.00e+00 a 0 QD.12 - 116 7.217 1.858 1 T 1.581e+05 0.00e+00 a 0 QD.12 HB3.2 117 7.214 1.294 1 T 2.503e+05 0.00e+00 a 0 H.6 QG2.4 118 7.172 1.296 1 T 4.534e+05 0.00e+00 a 0 - - 119 7.305 1.292 1 T 1.464e+05 0.00e+00 a 0 H.10 QG2.4 121 8.903 7.217 1 T 2.901e+05 0.00e+00 a 0 H.12 H.6 122 8.781 7.305 1 T 5.466e+05 0.00e+00 a 0 H.4 H.10 123 8.557 7.215 1 T 3.948e+05 0.00e+00 a 0 H.5 H.6 124 8.598 7.420 1 T 1.354e+05 0.00e+00 a 0 H.11 - 125 8.477 7.936 1 T 6.307e+05 0.00e+00 a 0 H.1 H.2 126 8.478 7.822 1 T 6.689e+05 0.00e+00 a 0 H.1 H.14 127 5.695 5.414 1 T 1.361e+06 0.00e+00 a 0 HA.3 HA.11 128 5.694 4.528 1 T 8.631e+04 0.00e+00 a 0 HA.3 HG2.3 129 5.694 4.309 1 T 5.083e+05 0.00e+00 a 0 HA.3 HG3.3 130 5.693 3.163 1 T 1.202e+05 0.00e+00 a 0 HA.3 - 131 5.695 2.641 1 T 3.743e+05 0.00e+00 a 0 HA.3 HB2.3 132 5.694 2.244 1 T 6.921e+05 0.00e+00 a 0 HA.3 HB3.3 133 5.413 4.310 1 T 2.877e+05 0.00e+00 a 0 HA.11 HG3.3 134 5.391 2.969 1 T 2.594e+05 0.00e+00 a 0 HA.11 HB3.11 135 5.412 3.189 1 T 2.603e+05 0.00e+00 a 0 - - 136 5.439 3.161 1 T 3.101e+05 0.00e+00 a 0 HA.11 HB2.11 137 5.384 3.161 1 T 1.814e+05 0.00e+00 a 0 - - 138 5.413 3.138 1 T 2.274e+05 0.00e+00 a 0 - - 139 5.083 3.751 1 T 2.432e+05 0.00e+00 a 0 HA.8 HD2.9 140 5.081 3.697 1 T 1.509e+05 0.00e+00 a 0 HA.8 HD3.9 141 5.069 2.436 1 T 1.658e+05 0.00e+00 a 0 HA.8 HB2.8 142 5.077 2.018 1 T 7.307e+04 0.00e+00 a 0 HA.8 HB3.8 143 4.539 4.307 1 T 1.555e+06 0.00e+00 a 0 HG2.3 HG3.3 144 4.542 2.640 1 T 8.386e+04 0.00e+00 a 0 HG2.3 HB2.3 145 4.481 1.299 1 T 2.657e+05 0.00e+00 a 0 HB.4 QG2.4 145 4.481 1.299 1 T 2.657e+05 0.00e+00 a 0 HA.4 QG2.4 146 4.418 2.470 1 T 2.539e+05 0.00e+00 a 0 HA.13 HB2.13 147 4.414 2.027 1 T 1.365e+05 0.00e+00 a 0 HA.13 HB3.13 148 4.087 2.465 1 T 1.038e+05 0.00e+00 a 0 HD3.13 HB2.13 149 3.759 1.476 1 T 1.062e+05 0.00e+00 a 0 HD2.9 HB3.9 150 4.354 3.883 1 T 2.492e+05 0.00e+00 a 0 HA.6 HB2.6 151 4.356 3.740 1 T 3.515e+05 0.00e+00 a 0 HA.6 HB3.6 152 4.456 3.720 1 T 1.799e+06 0.00e+00 a 0 HA2.1 HA3.1 153 4.311 3.163 1 T 3.862e+05 0.00e+00 a 0 - - 154 4.303 2.638 1 T 1.340e+05 0.00e+00 a 0 HG3.3 HB2.3 155 4.314 2.246 1 T 1.194e+05 0.00e+00 a 0 HG3.3 HB3.3 156 4.274 0.820 1 T 3.864e+05 0.00e+00 a 0 HA.7 QG2.7 156 4.274 0.820 1 T 3.864e+05 0.00e+00 a 0 HA.7 QD1.7 157 4.308 1.458 1 T 4.348e+05 0.00e+00 a 0 HA.10 HB2.10 158 4.274 1.041 1 T 1.320e+05 0.00e+00 a 0 HA.7 HG13.7 159 4.076 3.407 1 T 1.121e+06 0.00e+00 a 0 HD3.13 HB2.12 160 3.685 2.439 1 T 1.478e+05 0.00e+00 a 0 HD3.9 HB2.8 161 3.685 2.013 1 T 3.313e+05 0.00e+00 a 0 HD3.9 HB3.8 162 3.536 2.440 1 T 1.082e+05 0.00e+00 a 0 HD2.8 HB2.8 164 3.169 1.861 1 T 1.427e+05 0.00e+00 a 0 HD3.2 HB3.2 165 3.167 1.619 1 T 8.677e+05 0.00e+00 a 0 HD3.2 HG3.2 166 3.029 1.257 1 T 4.183e+05 0.00e+00 a 0 HD3.10 HG3.10 167 2.995 1.686 1 T 7.282e+05 0.00e+00 a 0 - - 168 3.151 2.971 1 T 1.287e+07 0.00e+00 a 0 HB2.11 HB3.11 173 3.130 2.736 1 T -7.380e+06 0.00e+00 a 0 HB2.14 HB3.14 174 2.637 2.245 1 T 4.018e+06 0.00e+00 a 0 HB2.3 HB3.3 175 1.446 1.256 1 T 4.142e+06 0.00e+00 a 0 HB2.10 HG3.10 176 1.364 1.252 1 T 6.067e+06 0.00e+00 a 0 HG2.10 HG3.10 177 1.031 0.826 1 T 6.778e+06 0.00e+00 a 0 HG13.7 QD1.7 177 1.031 0.826 1 T 6.778e+06 0.00e+00 a 0 HG13.7 QG2.7 178 1.441 0.826 1 T 2.118e+06 0.00e+00 a 0 HG12.7 QD1.7 179 1.774 0.821 1 T 1.519e+03 0.00e+00 a 0 HB.7 QG2.7 179 1.774 0.821 1 T 1.519e+03 0.00e+00 a 0 HB.7 QD1.7 180 1.644 1.414 1 T 2.669e+06 0.00e+00 a 0 - - 181 1.682 1.504 1 T 3.807e+06 0.00e+00 a 0 HD2.5 HG2.5 182 2.218 1.486 1 T 1.681e+06 0.00e+00 a 0 HB2.9 HB3.9 183 2.212 2.107 1 T 1.834e+07 0.00e+00 a 0 HB2.9 HG3.9 184 1.848 1.636 1 T 4.725e+06 0.00e+00 a 0 HB3.2 HG2.2 185 1.937 1.799 1 T 9.297e+06 0.00e+00 a 0 HG2.8 HG3.8 186 2.009 1.859 1 T 7.077e+06 0.00e+00 a 0 HB2.2 HB3.2 187 2.120 1.489 1 T 1.394e+06 0.00e+00 a 0 HG2.9 HB3.9 188 3.412 2.964 1 T 5.092e+05 0.00e+00 a 0 HB2.12 HB3.12 189 3.876 3.741 1 T 9.080e+06 0.00e+00 a 0 HB2.6 HB3.6 190 7.167 1.457 1 T 1.522e+05 0.00e+00 a 0 - - 191 7.177 3.405 1 T 7.462e+04 0.00e+00 a 0 - - 193 7.935 8.478 1 T 9.283e+05 0.00e+00 a 0 - - 194 7.822 8.480 1 T 9.112e+05 0.00e+00 a 0 - - 195 7.305 8.782 1 T 6.010e+05 0.00e+00 a 0 - - 196 7.307 8.597 1 T 1.054e+05 0.00e+00 a 0 - - 197 8.902 7.937 1 T 7.272e+04 0.00e+00 a 0 - - 199 5.413 5.694 1 T 9.177e+05 0.00e+00 a 0 HA.11 HA.3 200 5.414 8.903 1 T 1.133e+06 0.00e+00 a 0 HA.11 H.12 201 5.403 8.598 1 T 5.673e+05 0.00e+00 a 0 HA.11 H.11 202 5.694 8.904 1 T 1.637e+05 0.00e+00 a 0 HA.3 H.12 203 5.691 8.779 1 T 1.851e+06 0.00e+00 a 0 HA.3 H.4 204 5.417 8.776 1 T 6.936e+04 0.00e+00 a 0 HA.11 H.4 205 4.976 2.962 1 T 1.644e+05 0.00e+00 a 0 - - 206 4.947 4.078 1 T 1.173e+05 0.00e+00 a 0 - - 207 5.166 3.742 1 T 6.417e+04 0.00e+00 a 0 - - 208 8.479 2.966 1 T 7.792e+04 0.00e+00 a 0 - - 209 7.680 1.862 1 T 6.116e+04 0.00e+00 a 0 - - 210 8.268 6.287 1 T 1.484e+05 0.00e+00 a 0 - - 211 4.305 4.534 1 T 1.990e+06 0.00e+00 a 0 HG3.3 HG2.3 212 3.875 4.349 1 T 8.634e+05 0.00e+00 a 0 HB2.6 HA.6 213 3.132 4.532 1 T 5.050e+05 0.00e+00 a 0 HB2.14 HA.14 214 2.736 4.532 1 T 3.366e+05 0.00e+00 a 0 HB3.14 HA.14 215 3.407 4.076 1 T 1.186e+06 0.00e+00 a 0 HB2.12 HD2.13 216 3.406 4.957 1 T 4.831e+05 0.00e+00 a 0 HB2.12 HA.12 217 3.733 4.440 1 T 3.701e+06 0.00e+00 a 0 - - 218 3.699 4.439 1 T 3.776e+06 0.00e+00 a 0 - - 219 3.714 4.436 1 T 3.998e+06 0.00e+00 a 0 HA3.1 HA2.1 220 3.748 4.350 1 T 8.070e+05 0.00e+00 a 0 HB3.6 HA.6 221 3.750 4.273 1 T 5.026e+05 0.00e+00 a 0 - - 222 3.172 4.308 1 T 8.278e+05 0.00e+00 a 0 - - 223 3.148 4.309 1 T 9.381e+05 0.00e+00 a 0 - - 225 2.978 4.310 1 T 4.003e+05 0.00e+00 a 0 HB3.11 HG3.3 226 2.640 4.311 1 T 2.873e+05 0.00e+00 a 0 HB2.3 HG3.3 227 3.160 5.409 1 T 2.964e+05 0.00e+00 a 0 HB2.11 HA.11 228 2.980 5.413 1 T 5.295e+05 0.00e+00 a 0 HB3.11 HA.11 229 2.260 4.531 1 T 3.541e+05 0.00e+00 a 0 - - 230 2.222 4.535 1 T 3.933e+05 0.00e+00 a 0 - - 231 2.038 4.519 1 T 4.643e+05 0.00e+00 a 0 HB2.5 HA.5 232 2.634 4.537 1 T 6.112e+05 0.00e+00 a 0 HB2.3 HG2.3 233 2.012 4.397 1 T 4.668e+05 0.00e+00 a 0 - - 234 1.858 4.385 1 T 3.344e+05 0.00e+00 a 0 - - 235 1.457 4.316 1 T 7.717e+05 0.00e+00 a 0 HB2.10 HA.10 236 1.296 4.484 1 T 2.465e+06 0.00e+00 a 0 QG2.4 - 237 0.820 4.276 1 T 1.251e+06 0.00e+00 a 0 - HA.7 238 0.817 5.080 1 T 8.075e+05 0.00e+00 a 0 - HA.8 239 2.245 5.693 1 T 5.067e+05 0.00e+00 a 0 HB3.3 HA.3 240 2.630 5.693 1 T 2.798e+05 0.00e+00 a 0 HB2.3 HA.3 242 2.257 4.308 1 T 2.733e+05 0.00e+00 a 0 - - 243 2.224 4.307 1 T 3.115e+05 0.00e+00 a 0 - - 244 2.244 4.309 1 T 2.947e+05 0.00e+00 a 0 HB3.3 HG3.3 245 1.939 3.534 1 T 1.284e+06 0.00e+00 a 0 HG2.8 HD3.8 246 1.801 3.542 1 T 9.547e+05 0.00e+00 a 0 HG3.8 HD2.8 247 2.107 3.700 1 T 1.297e+06 0.00e+00 a 0 - - 248 2.109 3.756 1 T 1.775e+06 0.00e+00 a 0 - - 249 2.021 3.683 1 T 4.337e+05 0.00e+00 a 0 - - 250 1.610 3.161 1 T 6.509e+05 0.00e+00 a 0 HG2.2 HD3.2 251 1.720 3.024 1 T 5.950e+05 0.00e+00 a 0 - - 252 2.977 3.161 1 T 9.992e+06 0.00e+00 a 0 HB3.11 HB2.11 253 2.965 3.415 1 T 1.074e+06 0.00e+00 a 0 HB3.12 HB2.12 254 2.734 3.130 1 T -6.962e+06 0.00e+00 a 0 HB3.14 HB2.14 255 2.252 2.635 1 T 3.790e+06 0.00e+00 a 0 HB3.3 HB2.3 256 2.235 2.633 1 T 4.262e+06 0.00e+00 a 0 HB3.3 HB2.3 257 2.214 2.463 1 T 7.364e+05 0.00e+00 a 0 HG2.13 HB2.13 258 2.098 2.465 1 T 8.528e+05 0.00e+00 a 0 HG3.13 HB2.13 259 2.008 2.444 1 T 5.128e+06 0.00e+00 a 0 HB3.8 HB2.8 260 1.933 2.434 1 T 9.626e+05 0.00e+00 a 0 HG2.8 HB2.8 261 1.787 2.432 1 T 8.371e+05 0.00e+00 a 0 HG3.8 HB2.8 262 1.867 2.019 1 T 8.169e+06 0.00e+00 a 0 HB3.2 HB2.2 263 1.806 1.941 1 T 7.898e+06 0.00e+00 a 0 HG3.8 HG2.8 264 1.652 2.019 1 T 1.341e+06 0.00e+00 a 0 HB3.5 - 265 2.054 1.655 1 T 1.358e+06 0.00e+00 a 0 - - 266 1.650 1.859 1 T 4.204e+06 0.00e+00 a 0 - - 267 1.513 1.689 1 T 5.625e+06 0.00e+00 a 0 - - 268 1.423 1.667 1 T 3.647e+06 0.00e+00 a 0 - - 269 1.038 1.489 1 T 5.625e+05 0.00e+00 a 0 - - 270 1.084 1.430 1 T 1.468e+05 0.00e+00 a 0 - - 271 0.999 1.427 1 T 1.958e+05 0.00e+00 a 0 - - 272 1.038 1.386 1 T 1.090e+06 0.00e+00 a 0 - - 273 1.432 1.093 1 T 6.294e+05 0.00e+00 a 0 - - 274 1.474 1.045 1 T 2.154e+05 0.00e+00 a 0 - - 275 1.397 1.043 1 T 6.073e+05 0.00e+00 a 0 - - 276 1.432 0.988 1 T 7.024e+05 0.00e+00 a 0 - - 277 1.264 1.451 1 T 4.826e+06 0.00e+00 a 0 HG3.10 HB2.10 278 1.297 1.586 1 T 4.607e+05 0.00e+00 a 0 - - 279 1.296 1.548 1 T 5.178e+05 0.00e+00 a 0 - - 280 0.830 1.040 1 T 1.010e+07 0.00e+00 a 0 - - 281 0.822 1.431 1 T 3.344e+06 0.00e+00 a 0 - - 282 0.839 1.776 1 T 5.041e+05 0.00e+00 a 0 - - 283 0.796 1.770 1 T 3.552e+05 0.00e+00 a 0 - - 284 2.035 0.939 1 T 1.115e+06 0.00e+00 a 0 - - 285 2.054 0.888 1 T 6.193e+05 0.00e+00 a 0 - - 286 2.447 1.804 1 T 5.975e+05 0.00e+00 a 0 - - 287 2.464 2.024 1 T 3.798e+06 0.00e+00 a 0 - - 288 4.030 7.305 1 T 2.103e+06 0.00e+00 a 0 HA.9 H.10 289 3.875 8.245 1 T 7.206e+05 0.00e+00 a 0 HB2.6 H.7 290 3.743 8.245 1 T 4.576e+05 0.00e+00 a 0 HB3.6 H.7 291 4.346 8.246 1 T 3.593e+05 0.00e+00 a 0 HA.6 H.7 292 4.315 8.599 1 T 5.718e+05 0.00e+00 a 0 HA.10 H.11 293 4.384 8.759 1 T 4.261e+05 0.00e+00 a 0 HA.2 H.3 294 2.959 7.219 1 T 4.414e+05 0.00e+00 a 0 HB3.12 QD.12 295 3.420 7.218 1 T 2.508e+05 0.00e+00 a 0 HB2.12 QD.12 296 3.394 7.219 1 T 2.262e+05 0.00e+00 a 0 - - 297 3.419 7.823 1 T 2.254e+05 0.00e+00 a 0 HB2.12 H.14 298 3.394 7.823 1 T 2.214e+05 0.00e+00 a 0 - - 299 1.295 7.174 1 T 5.312e+05 0.00e+00 a 0 QG2.4 QE.12 300 1.295 8.559 1 T 2.294e+05 0.00e+00 a 0 - - 301 2.031 8.108 1 T 1.974e+05 0.00e+00 a 0 - - ; 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 . . 12 ppm . . . 4.7 . . 30669 1 2 . . H 1 H . . 12 ppm . . . 4.7 . . 30669 1 stop_ save_