data_30729 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30729 _Entry.Title ; NMR solution structure of a triazole bridged trypsin inhibitor based on the framework of SFTI-1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-02-25 _Entry.Accession_date 2020-02-25 _Entry.Last_release_date 2020-06-23 _Entry.Original_release_date 2020-06-23 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _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 A. White A. M. . . 30729 2 P. Harvey P. J. . . 30729 3 T. Durek T. . . . 30729 4 D. Craik D. J. . . 30729 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'BIOSYNTHETIC PROTEIN' . 30729 'Disulfide mimetic' . 30729 Inhibitor . 30729 Triazole . 30729 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30729 spectral_peak_list 1 30729 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 45 30729 '15N chemical shifts' 9 30729 '1H chemical shifts' 96 30729 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 . . 2020-06-26 . original BMRB . 30729 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6VY8 'BMRB Entry Tracking System' 30729 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30729 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32270580 _Citation.DOI 10.1002/anie.202003435 _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 . _Citation.Journal_issue . _Citation.Journal_ASTM ACIEAY _Citation.Journal_ISSN 1521-3773 _Citation.Journal_CSD 0179 _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 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 A. White A. M. . . 30729 1 2 S. 'de Veer' S. J. . . 30729 1 3 G. Wu G. . . . 30729 1 4 P. Harvey P. J. . . 30729 1 5 K. Yap K. . . . 30729 1 6 G. King G. J. . . 30729 1 7 J. Swedberg J. E. . . 30729 1 8 C. Wang C. K. . . 30729 1 9 R. Law R. H.P. . . 30729 1 10 T. Durek T. . . . 30729 1 11 D. Craik D. J. . . 30729 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30729 _Assembly.ID 1 _Assembly.Name 'Trypsin inhibitor' _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 . . . . . . 30729 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30729 _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 ; GRXTKSIPPIXFPD ; _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 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 1542.780 _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 . 30729 1 2 . ARG . 30729 1 3 . RVJ . 30729 1 4 . THR . 30729 1 5 . LYS . 30729 1 6 . SER . 30729 1 7 . ILE . 30729 1 8 . PRO . 30729 1 9 . PRO . 30729 1 10 . ILE . 30729 1 11 . 2AG . 30729 1 12 . PHE . 30729 1 13 . PRO . 30729 1 14 . ASP . 30729 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 30729 1 . ARG 2 2 30729 1 . RVJ 3 3 30729 1 . THR 4 4 30729 1 . LYS 5 5 30729 1 . SER 6 6 30729 1 . ILE 7 7 30729 1 . PRO 8 8 30729 1 . PRO 9 9 30729 1 . ILE 10 10 30729 1 . 2AG 11 11 30729 1 . PHE 12 12 30729 1 . PRO 13 13 30729 1 . ASP 14 14 30729 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 30729 _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 . . . . . . . . . . . . . 30729 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 30729 _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' . . . . . . . . . . . . . . . . 30729 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_RVJ _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_RVJ _Chem_comp.Entry_ID 30729 _Chem_comp.ID RVJ _Chem_comp.Provenance PDB _Chem_comp.Name 3-triazan-1-yl-L-alanine _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code RVJ _Chem_comp.PDB_code RVJ _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-02-27 _Chem_comp.Modified_date 2020-02-27 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code RVJ _Chem_comp.Number_atoms_all 19 _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/C3H10N4O2/c4-2(3(8)9)1-6-7-5/h2,6-7H,1,4-5H2,(H,8,9)/t2-/m0/s1 _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 ALA _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 'C3 H10 N4 O2' _Chem_comp.Formula_weight 134.137 _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 6VY8 _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)NNN SMILES 'OpenEye OEToolkits' 2.0.7 30729 RVJ C([C@@H](C(=O)O)N)NNN SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.7 30729 RVJ CPNWKFOHPKABKD-REOHCLBHSA-N InChIKey InChI 1.03 30729 RVJ InChI=1S/C3H10N4O2/c4-2(3(8)9)1-6-7-5/h2,6-7H,1,4-5H2,(H,8,9)/t2-/m0/s1 InChI InChI 1.03 30729 RVJ NC(CNNN)C(=O)O SMILES ACDLabs 12.01 30729 RVJ NNNC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.385 30729 RVJ NNNC[CH](N)C(O)=O SMILES CACTVS 3.385 30729 RVJ 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 '(2~{S})-2-azanyl-3-(2-azanylhydrazinyl)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.7 30729 RVJ 3-triazan-1-yl-L-alanine 'SYSTEMATIC NAME' ACDLabs 12.01 30729 RVJ 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 no no . . . . -2.395 . -2.373 . -0.201 . 0.824 1.755 0.438 1 . 30729 RVJ CA CA CA C1 . C . . S 0 . . . 1 no no . . . . -1.242 . -1.612 . 0.217 . 0.779 0.290 0.528 2 . 30729 RVJ CB CB CB C2 . C . . N 0 . . . 1 no no . . . . -1.254 . -1.275 . 1.718 . -0.396 -0.236 -0.299 3 . 30729 RVJ NG NG NG N2 . N . . N 0 . . . 1 no no . . . . -0.291 . -0.268 . 2.040 . -1.636 0.416 0.142 4 . 30729 RVJ ND ND ND N3 . N . . N 0 . . . 1 no no . . . . 1.071 . -0.450 . 2.282 . -2.776 -0.061 -0.624 5 . 30729 RVJ NE NE NE N4 . N . . N 0 . . . 1 no no . . . . 1.625 . 0.697 . 2.426 . -3.816 -0.573 0.254 6 . 30729 RVJ C C C C3 . C . . N 0 . . . 1 no no . . . . 0.028 . -2.316 . -0.182 . 2.066 -0.286 -0.005 7 . 30729 RVJ O O O O1 . O . . N 0 . . . 1 no no . . . . 0.438 . -3.295 . 0.447 . 2.768 0.375 -0.733 8 . 30729 RVJ H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . -3.229 . -1.892 . 0.071 . 0.941 2.056 -0.519 9 . 30729 RVJ H2 H2 H2 H2 . H . . N 0 . . . 1 no yes . . . . -2.381 . -2.480 . -1.195 . -0.000 2.168 0.848 10 . 30729 RVJ HA HA HA H4 . H . . N 0 . . . 1 no no . . . . -1.260 . -0.653 . -0.321 . 0.652 -0.006 1.569 11 . 30729 RVJ HB3 HB3 HB3 H5 . H . . N 0 . . . 1 no no . . . . -2.255 . -0.913 . 1.994 . -0.225 -0.017 -1.353 12 . 30729 RVJ HB2 HB2 HB2 H6 . H . . N 0 . . . 1 no no . . . . -1.023 . -2.186 . 2.290 . -0.483 -1.314 -0.162 13 . 30729 RVJ H3 H3 H3 H7 . H . . N 0 . . . 1 no no . . . . -0.332 . 0.379 . 1.279 . -1.783 0.282 1.131 14 . 30729 RVJ H4 H4 H4 H8 . H . . N 0 . . . 1 no no . . . . 1.195 . -0.989 . 3.115 . -3.136 0.665 -1.226 15 . 30729 RVJ H5 H5 H5 H9 . H . . N 0 . . . 1 no no . . . . 2.602 . 0.576 . 2.600 . -4.607 -0.904 -0.277 16 . 30729 RVJ H6 H6 H6 H10 . H . . N 0 . . . 1 no no . . . . 1.499 . 1.235 . 1.592 . -3.456 -1.299 0.856 17 . 30729 RVJ OXT OXT OXT O2 . O . . N 0 . . . 1 no yes . . . . 0.635 . -1.836 . -1.227 . 2.432 -1.533 0.329 18 . 30729 RVJ HXT HXT HXT H11 . H . . N 0 . . . 1 no yes . . . . 1.412 . -2.352 . -1.407 . 3.266 -1.859 -0.037 19 . 30729 RVJ 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 no N 1 . 30729 RVJ 2 . SING C CA no N 2 . 30729 RVJ 3 . DOUB C O no N 3 . 30729 RVJ 4 . SING CA CB no N 4 . 30729 RVJ 5 . SING CB NG no N 5 . 30729 RVJ 6 . SING NG ND no N 6 . 30729 RVJ 7 . SING ND NE no N 7 . 30729 RVJ 8 . SING N H1 no N 8 . 30729 RVJ 9 . SING N H2 no N 9 . 30729 RVJ 10 . SING CA HA no N 10 . 30729 RVJ 11 . SING CB HB3 no N 11 . 30729 RVJ 12 . SING CB HB2 no N 12 . 30729 RVJ 13 . SING NG H3 no N 13 . 30729 RVJ 14 . SING ND H4 no N 14 . 30729 RVJ 15 . SING NE H5 no N 15 . 30729 RVJ 16 . SING NE H6 no N 16 . 30729 RVJ 17 . SING C OXT no N 17 . 30729 RVJ 18 . SING OXT HXT no N 18 . 30729 RVJ stop_ save_ save_chem_comp_2AG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_2AG _Chem_comp.Entry_ID 30729 _Chem_comp.ID 2AG _Chem_comp.Provenance PDB _Chem_comp.Name '(2S)-2-aminopent-4-enoic acid' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code 2AG _Chem_comp.PDB_code 2AG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-06-19 _Chem_comp.Modified_date 2020-06-19 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code 2AG _Chem_comp.Number_atoms_all 17 _Chem_comp.Number_atoms_nh 8 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H9NO2/c1-2-3-4(6)5(7)8/h2,4H,1,3,6H2,(H,7,8)/t4-/m0/s1 _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 ALA _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 L-allylglycine _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H9 N O2' _Chem_comp.Formula_weight 115.130 _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 3COG _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=CCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.2 30729 2AG C=CC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.2 30729 2AG InChI=1S/C5H9NO2/c1-2-3-4(6)5(7)8/h2,4H,1,3,6H2,(H,7,8)/t4-/m0/s1 InChI InChI 1.03 30729 2AG N[C@@H](CC=C)C(O)=O SMILES_CANONICAL CACTVS 3.370 30729 2AG N[CH](CC=C)C(O)=O SMILES CACTVS 3.370 30729 2AG O=C(O)C(N)C/C=C SMILES ACDLabs 12.01 30729 2AG WNNNWFKQCKFSDK-BYPYZUCNSA-N InChIKey InChI 1.03 30729 2AG stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-aminopent-4-enoic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 30729 2AG '(2S)-2-azanylpent-4-enoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.2 30729 2AG 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 C1A C1A C1A C1A . C . . N 0 . . . 1 no no . . . . -11.195 . 20.327 . -55.832 . -3.253 0.079 0.425 1 . 30729 2AG C1E C1E C1E C1E . C . . N 0 . . . 1 no no . . . . -11.203 . 19.356 . -56.827 . -2.249 0.533 -0.283 2 . 30729 2AG CB CB CB CB . C . . N 0 . . . 1 no no . . . . -10.089 . 18.301 . -57.045 . -0.879 0.641 0.336 3 . 30729 2AG CA CA CA CA . C . . S 0 . . . 1 no no . . . . -10.628 . 16.851 . -57.118 . 0.130 -0.124 -0.522 4 . 30729 2AG C C C C . C . . N 0 . . . 1 no no . . . . -11.553 . 16.522 . -58.322 . 1.518 0.084 0.027 5 . 30729 2AG O O O O . O . . N 0 . . . 1 no no . . . . -11.077 . 15.826 . -59.233 . 2.028 -0.765 0.719 6 . 30729 2AG OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . -12.731 . 16.939 . -58.298 . 2.187 1.214 -0.252 7 . 30729 2AG N N N N . N . . N 0 . . . 1 no no . . . . -9.568 . 15.816 . -56.952 . -0.195 -1.557 -0.500 8 . 30729 2AG H1A H1A H1A H1A . H . . N 0 . . . 1 no no . . . . -10.368 . 20.383 . -55.139 . -4.235 0.002 -0.019 9 . 30729 2AG H1AA H1AA H1AA H1AA . H . . N 0 . . . 0 no no . . . . -12.015 . 21.025 . -55.752 . -3.099 -0.224 1.450 10 . 30729 2AG H1E H1E H1E H1E . H . . N 0 . . . 1 no no . . . . -12.049 . 19.335 . -57.498 . -2.402 0.831 -1.309 11 . 30729 2AG HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 no no . . . . -9.581 . 18.528 . -57.994 . -0.587 1.689 0.392 12 . 30729 2AG HB3 HB3 HB3 HB3 . H . . N 0 . . . 1 no no . . . . -9.385 . 18.365 . -56.202 . -0.899 0.215 1.339 13 . 30729 2AG HA HA HA HA . H . . N 0 . . . 1 no no . . . . -11.289 . 16.808 . -56.240 . 0.086 0.242 -1.548 14 . 30729 2AG HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . -13.189 . 16.641 . -59.075 . 3.074 1.302 0.123 15 . 30729 2AG H H H H . H . . N 0 . . . 1 no no . . . . -9.978 . 14.906 . -57.009 . 0.418 -2.076 -1.111 16 . 30729 2AG H2 H2 H2 H2 . H . . N 0 . . . 1 no yes . . . . -8.885 . 15.919 . -57.675 . -0.161 -1.921 0.440 17 . 30729 2AG stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C1E C1A no N 1 . 30729 2AG 2 . SING C1A H1A no N 2 . 30729 2AG 3 . SING C1A H1AA no N 3 . 30729 2AG 4 . SING CB C1E no N 4 . 30729 2AG 5 . SING C1E H1E no N 5 . 30729 2AG 6 . SING CA CB no N 6 . 30729 2AG 7 . SING CB HB2 no N 7 . 30729 2AG 8 . SING CB HB3 no N 8 . 30729 2AG 9 . SING C CA no N 9 . 30729 2AG 10 . SING CA N no N 10 . 30729 2AG 11 . SING CA HA no N 11 . 30729 2AG 12 . DOUB O C no N 12 . 30729 2AG 13 . SING C OXT no N 13 . 30729 2AG 14 . SING OXT HXT no N 14 . 30729 2AG 15 . SING N H no N 15 . 30729 2AG 16 . SING N H2 no N 16 . 30729 2AG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30729 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.5 mM DR10, 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 DR10 'natural abundance' . . 1 $entity_1 . . 1.5 . . mM 0.2 . . . 30729 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 30729 _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 30729 1 pressure 1 . atm 30729 1 temperature 298 . K 30729 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30729 _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' . . 30729 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30729 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30729 _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' . . 30729 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 30729 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30729 _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 . . 30729 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30729 3 . 'peak picking' 30729 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30729 _Software.ID 4 _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' . . 30729 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 30729 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 30729 _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 30729 _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 . . . 30729 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 30729 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30729 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30729 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30729 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30729 1 5 '2D 1H-1H E.COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30729 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 30729 _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 . . . . . 30729 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 30729 _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' . . . 30729 1 2 '2D 1H-1H NOESY' . . . 30729 1 3 '2D 1H-15N HSQC' . . . 30729 1 4 '2D 1H-13C HSQC' . . . 30729 1 5 '2D 1H-1H E.COSY' . . . 30729 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 HA2 H 1 3.916 0.011 . . . . . . A 1 GLY HA2 . 30729 1 2 . 1 . 1 1 1 GLY HA3 H 1 4.303 0.004 . . . . . . A 1 GLY HA3 . 30729 1 3 . 1 . 1 1 1 GLY CA C 13 45.216 0.004 . . . . . . A 1 GLY CA . 30729 1 4 . 1 . 1 1 1 GLY N N 15 108.082 0.000 . . . . . . A 1 GLY N . 30729 1 5 . 1 . 1 2 2 ARG H H 1 7.958 0.006 . . . . . . A 2 ARG H . 30729 1 6 . 1 . 1 2 2 ARG HA H 1 4.473 0.003 . . . . . . A 2 ARG HA . 30729 1 7 . 1 . 1 2 2 ARG HB2 H 1 1.998 0.002 . . . . . . A 2 ARG HB2 . 30729 1 8 . 1 . 1 2 2 ARG HB3 H 1 1.882 0.002 . . . . . . A 2 ARG HB3 . 30729 1 9 . 1 . 1 2 2 ARG HG2 H 1 1.645 0.013 . . . . . . A 2 ARG HG2 . 30729 1 10 . 1 . 1 2 2 ARG HG3 H 1 1.645 0.013 . . . . . . A 2 ARG HG3 . 30729 1 11 . 1 . 1 2 2 ARG HD2 H 1 3.165 0.017 . . . . . . A 2 ARG HD2 . 30729 1 12 . 1 . 1 2 2 ARG HD3 H 1 3.165 0.017 . . . . . . A 2 ARG HD3 . 30729 1 13 . 1 . 1 2 2 ARG HE H 1 7.570 0.011 . . . . . . A 2 ARG HE . 30729 1 14 . 1 . 1 2 2 ARG CA C 13 56.355 0.000 . . . . . . A 2 ARG CA . 30729 1 15 . 1 . 1 2 2 ARG CB C 13 30.861 0.000 . . . . . . A 2 ARG CB . 30729 1 16 . 1 . 1 2 2 ARG CG C 13 27.431 0.000 . . . . . . A 2 ARG CG . 30729 1 17 . 1 . 1 2 2 ARG CD C 13 43.512 0.000 . . . . . . A 2 ARG CD . 30729 1 18 . 1 . 1 2 2 ARG NE N 15 125.183 0.000 . . . . . . A 2 ARG NE . 30729 1 19 . 1 . 1 3 3 RVJ H1 H 1 8.827 0.002 . . . . . . A 3 RVJ H1 . 30729 1 20 . 1 . 1 3 3 RVJ N N 15 117.395 0.000 . . . . . . A 3 RVJ N . 30729 1 21 . 1 . 1 3 3 RVJ CA C 13 56.371 0.000 . . . . . . A 3 RVJ CA . 30729 1 22 . 1 . 1 3 3 RVJ CB C 13 51.020 0.000 . . . . . . A 3 RVJ CB . 30729 1 23 . 1 . 1 3 3 RVJ HA H 1 5.422 0.002 . . . . . . A 3 RVJ HA . 30729 1 24 . 1 . 1 3 3 RVJ HB2 H 1 4.679 0.000 . . . . . . A 3 RVJ HB2 . 30729 1 25 . 1 . 1 3 3 RVJ HB3 H 1 4.679 0.000 . . . . . . A 3 RVJ HB3 . 30729 1 26 . 1 . 1 4 4 THR H H 1 8.434 0.001 . . . . . . A 4 THR H . 30729 1 27 . 1 . 1 4 4 THR HA H 1 4.477 0.003 . . . . . . A 4 THR HA . 30729 1 28 . 1 . 1 4 4 THR HB H 1 4.025 0.005 . . . . . . A 4 THR HB . 30729 1 29 . 1 . 1 4 4 THR HG21 H 1 1.214 0.002 . . . . . . A 4 THR HG21 . 30729 1 30 . 1 . 1 4 4 THR HG22 H 1 1.214 0.002 . . . . . . A 4 THR HG22 . 30729 1 31 . 1 . 1 4 4 THR HG23 H 1 1.214 0.002 . . . . . . A 4 THR HG23 . 30729 1 32 . 1 . 1 4 4 THR CA C 13 61.474 0.000 . . . . . . A 4 THR CA . 30729 1 33 . 1 . 1 4 4 THR CB C 13 70.870 0.000 . . . . . . A 4 THR CB . 30729 1 34 . 1 . 1 4 4 THR CG2 C 13 21.643 0.000 . . . . . . A 4 THR CG2 . 30729 1 35 . 1 . 1 5 5 LYS H H 1 8.749 0.001 . . . . . . A 5 LYS H . 30729 1 36 . 1 . 1 5 5 LYS HA H 1 4.430 0.006 . . . . . . A 5 LYS HA . 30729 1 37 . 1 . 1 5 5 LYS HB2 H 1 2.000 0.002 . . . . . . A 5 LYS HB2 . 30729 1 38 . 1 . 1 5 5 LYS HB3 H 1 1.774 0.008 . . . . . . A 5 LYS HB3 . 30729 1 39 . 1 . 1 5 5 LYS HG2 H 1 1.594 0.002 . . . . . . A 5 LYS HG2 . 30729 1 40 . 1 . 1 5 5 LYS HG3 H 1 1.522 0.001 . . . . . . A 5 LYS HG3 . 30729 1 41 . 1 . 1 5 5 LYS HD2 H 1 1.771 0.003 . . . . . . A 5 LYS HD2 . 30729 1 42 . 1 . 1 5 5 LYS HD3 H 1 1.771 0.003 . . . . . . A 5 LYS HD3 . 30729 1 43 . 1 . 1 5 5 LYS HE2 H 1 3.050 0.001 . . . . . . A 5 LYS HE2 . 30729 1 44 . 1 . 1 5 5 LYS HE3 H 1 3.050 0.001 . . . . . . A 5 LYS HE3 . 30729 1 45 . 1 . 1 5 5 LYS HZ1 H 1 7.511 0.000 . . . . . . A 5 LYS HZ1 . 30729 1 46 . 1 . 1 5 5 LYS HZ2 H 1 7.511 0.000 . . . . . . A 5 LYS HZ2 . 30729 1 47 . 1 . 1 5 5 LYS HZ3 H 1 7.511 0.000 . . . . . . A 5 LYS HZ3 . 30729 1 48 . 1 . 1 5 5 LYS CA C 13 55.746 0.000 . . . . . . A 5 LYS CA . 30729 1 49 . 1 . 1 5 5 LYS CB C 13 30.227 0.036 . . . . . . A 5 LYS CB . 30729 1 50 . 1 . 1 5 5 LYS CG C 13 24.958 0.008 . . . . . . A 5 LYS CG . 30729 1 51 . 1 . 1 5 5 LYS CD C 13 29.128 0.000 . . . . . . A 5 LYS CD . 30729 1 52 . 1 . 1 5 5 LYS CE C 13 42.433 0.000 . . . . . . A 5 LYS CE . 30729 1 53 . 1 . 1 5 5 LYS N N 15 126.151 0.000 . . . . . . A 5 LYS N . 30729 1 54 . 1 . 1 6 6 SER H H 1 7.503 0.004 . . . . . . A 6 SER H . 30729 1 55 . 1 . 1 6 6 SER HA H 1 4.390 0.005 . . . . . . A 6 SER HA . 30729 1 56 . 1 . 1 6 6 SER HB2 H 1 3.933 0.004 . . . . . . A 6 SER HB2 . 30729 1 57 . 1 . 1 6 6 SER HB3 H 1 3.679 0.003 . . . . . . A 6 SER HB3 . 30729 1 58 . 1 . 1 6 6 SER CA C 13 57.097 0.000 . . . . . . A 6 SER CA . 30729 1 59 . 1 . 1 6 6 SER CB C 13 64.647 0.004 . . . . . . A 6 SER CB . 30729 1 60 . 1 . 1 6 6 SER N N 15 114.318 0.000 . . . . . . A 6 SER N . 30729 1 61 . 1 . 1 7 7 ILE H H 1 8.183 0.004 . . . . . . A 7 ILE H . 30729 1 62 . 1 . 1 7 7 ILE HA H 1 4.308 0.003 . . . . . . A 7 ILE HA . 30729 1 63 . 1 . 1 7 7 ILE HB H 1 1.805 0.004 . . . . . . A 7 ILE HB . 30729 1 64 . 1 . 1 7 7 ILE HG12 H 1 1.457 0.003 . . . . . . A 7 ILE HG12 . 30729 1 65 . 1 . 1 7 7 ILE HG13 H 1 1.062 0.003 . . . . . . A 7 ILE HG13 . 30729 1 66 . 1 . 1 7 7 ILE HG21 H 1 0.831 0.006 . . . . . . A 7 ILE HG21 . 30729 1 67 . 1 . 1 7 7 ILE HG22 H 1 0.831 0.006 . . . . . . A 7 ILE HG22 . 30729 1 68 . 1 . 1 7 7 ILE HG23 H 1 0.831 0.006 . . . . . . A 7 ILE HG23 . 30729 1 69 . 1 . 1 7 7 ILE HD11 H 1 0.831 0.006 . . . . . . A 7 ILE HD11 . 30729 1 70 . 1 . 1 7 7 ILE HD12 H 1 0.831 0.006 . . . . . . A 7 ILE HD12 . 30729 1 71 . 1 . 1 7 7 ILE HD13 H 1 0.831 0.006 . . . . . . A 7 ILE HD13 . 30729 1 72 . 1 . 1 7 7 ILE CA C 13 58.247 0.000 . . . . . . A 7 ILE CA . 30729 1 73 . 1 . 1 7 7 ILE CB C 13 39.203 0.000 . . . . . . A 7 ILE CB . 30729 1 74 . 1 . 1 7 7 ILE CG1 C 13 27.138 0.017 . . . . . . A 7 ILE CG1 . 30729 1 75 . 1 . 1 7 7 ILE CG2 C 13 17.157 0.000 . . . . . . A 7 ILE CG2 . 30729 1 76 . 1 . 1 7 7 ILE CD1 C 13 12.871 0.000 . . . . . . A 7 ILE CD1 . 30729 1 77 . 1 . 1 7 7 ILE N N 15 118.610 0.000 . . . . . . A 7 ILE N . 30729 1 78 . 1 . 1 8 8 PRO HA H 1 5.096 0.003 . . . . . . A 8 PRO HA . 30729 1 79 . 1 . 1 8 8 PRO HB2 H 1 2.409 0.002 . . . . . . A 8 PRO HB2 . 30729 1 80 . 1 . 1 8 8 PRO HB3 H 1 2.053 0.005 . . . . . . A 8 PRO HB3 . 30729 1 81 . 1 . 1 8 8 PRO HG2 H 1 1.942 0.003 . . . . . . A 8 PRO HG2 . 30729 1 82 . 1 . 1 8 8 PRO HG3 H 1 1.829 0.007 . . . . . . A 8 PRO HG3 . 30729 1 83 . 1 . 1 8 8 PRO HD2 H 1 3.608 0.002 . . . . . . A 8 PRO HD2 . 30729 1 84 . 1 . 1 8 8 PRO HD3 H 1 3.500 0.003 . . . . . . A 8 PRO HD3 . 30729 1 85 . 1 . 1 8 8 PRO CA C 13 62.354 0.000 . . . . . . A 8 PRO CA . 30729 1 86 . 1 . 1 8 8 PRO CB C 13 32.998 0.062 . . . . . . A 8 PRO CB . 30729 1 87 . 1 . 1 8 8 PRO CG C 13 24.721 0.010 . . . . . . A 8 PRO CG . 30729 1 88 . 1 . 1 8 8 PRO CD C 13 50.150 0.005 . . . . . . A 8 PRO CD . 30729 1 89 . 1 . 1 9 9 PRO HA H 1 4.332 0.006 . . . . . . A 9 PRO HA . 30729 1 90 . 1 . 1 9 9 PRO HB2 H 1 2.410 0.002 . . . . . . A 9 PRO HB2 . 30729 1 91 . 1 . 1 9 9 PRO HB3 H 1 2.127 0.015 . . . . . . A 9 PRO HB3 . 30729 1 92 . 1 . 1 9 9 PRO HG2 H 1 2.140 0.011 . . . . . . A 9 PRO HG2 . 30729 1 93 . 1 . 1 9 9 PRO HG3 H 1 2.148 0.006 . . . . . . A 9 PRO HG3 . 30729 1 94 . 1 . 1 9 9 PRO HD2 H 1 3.784 0.001 . . . . . . A 9 PRO HD2 . 30729 1 95 . 1 . 1 9 9 PRO HD3 H 1 3.707 0.002 . . . . . . A 9 PRO HD3 . 30729 1 96 . 1 . 1 9 9 PRO CA C 13 63.686 0.000 . . . . . . A 9 PRO CA . 30729 1 97 . 1 . 1 9 9 PRO CB C 13 31.902 0.000 . . . . . . A 9 PRO CB . 30729 1 98 . 1 . 1 9 9 PRO CG C 13 27.541 0.000 . . . . . . A 9 PRO CG . 30729 1 99 . 1 . 1 9 9 PRO CD C 13 50.755 0.014 . . . . . . A 9 PRO CD . 30729 1 100 . 1 . 1 10 10 ILE H H 1 7.349 0.004 . . . . . . A 10 ILE H . 30729 1 101 . 1 . 1 10 10 ILE HA H 1 4.220 0.005 . . . . . . A 10 ILE HA . 30729 1 102 . 1 . 1 10 10 ILE HB H 1 1.533 0.004 . . . . . . A 10 ILE HB . 30729 1 103 . 1 . 1 10 10 ILE HG12 H 1 1.236 0.008 . . . . . . A 10 ILE HG12 . 30729 1 104 . 1 . 1 10 10 ILE HG13 H 1 0.864 0.006 . . . . . . A 10 ILE HG13 . 30729 1 105 . 1 . 1 10 10 ILE HG21 H 1 0.574 0.003 . . . . . . A 10 ILE HG21 . 30729 1 106 . 1 . 1 10 10 ILE HG22 H 1 0.574 0.003 . . . . . . A 10 ILE HG22 . 30729 1 107 . 1 . 1 10 10 ILE HG23 H 1 0.574 0.003 . . . . . . A 10 ILE HG23 . 30729 1 108 . 1 . 1 10 10 ILE HD11 H 1 0.740 0.004 . . . . . . A 10 ILE HD11 . 30729 1 109 . 1 . 1 10 10 ILE HD12 H 1 0.740 0.004 . . . . . . A 10 ILE HD12 . 30729 1 110 . 1 . 1 10 10 ILE HD13 H 1 0.740 0.004 . . . . . . A 10 ILE HD13 . 30729 1 111 . 1 . 1 10 10 ILE CA C 13 59.876 0.000 . . . . . . A 10 ILE CA . 30729 1 112 . 1 . 1 10 10 ILE CB C 13 40.174 0.000 . . . . . . A 10 ILE CB . 30729 1 113 . 1 . 1 10 10 ILE CG1 C 13 26.987 0.011 . . . . . . A 10 ILE CG1 . 30729 1 114 . 1 . 1 10 10 ILE CG2 C 13 17.225 0.000 . . . . . . A 10 ILE CG2 . 30729 1 115 . 1 . 1 10 10 ILE CD1 C 13 12.745 0.000 . . . . . . A 10 ILE CD1 . 30729 1 116 . 1 . 1 10 10 ILE N N 15 121.164 0.000 . . . . . . A 10 ILE N . 30729 1 117 . 1 . 1 11 11 2AG H H 1 8.582 0.002 . . . . . . A 11 2AG H . 30729 1 118 . 1 . 1 11 11 2AG H1A H 1 7.432 0.001 . . . . . . A 11 2AG H1A . 30729 1 119 . 1 . 1 11 11 2AG N N 15 124.702 0.000 . . . . . . A 11 2AG N . 30729 1 120 . 1 . 1 11 11 2AG CA C 13 53.711 0.000 . . . . . . A 11 2AG CA . 30729 1 121 . 1 . 1 11 11 2AG CB C 13 29.564 0.004 . . . . . . A 11 2AG CB . 30729 1 122 . 1 . 1 11 11 2AG HA H 1 5.222 0.003 . . . . . . A 11 2AG HA . 30729 1 123 . 1 . 1 11 11 2AG HB2 H 1 3.356 0.012 . . . . . . A 11 2AG HB2 . 30729 1 124 . 1 . 1 11 11 2AG HB3 H 1 2.960 0.002 . . . . . . A 11 2AG HB3 . 30729 1 125 . 1 . 1 12 12 PHE H H 1 8.826 0.008 . . . . . . A 12 PHE H . 30729 1 126 . 1 . 1 12 12 PHE HA H 1 5.035 0.004 . . . . . . A 12 PHE HA . 30729 1 127 . 1 . 1 12 12 PHE HB2 H 1 3.351 0.010 . . . . . . A 12 PHE HB2 . 30729 1 128 . 1 . 1 12 12 PHE HB3 H 1 2.928 0.010 . . . . . . A 12 PHE HB3 . 30729 1 129 . 1 . 1 12 12 PHE HD1 H 1 7.253 0.003 . . . . . . A 12 PHE HD1 . 30729 1 130 . 1 . 1 12 12 PHE HD2 H 1 7.253 0.003 . . . . . . A 12 PHE HD2 . 30729 1 131 . 1 . 1 12 12 PHE CA C 13 56.325 0.000 . . . . . . A 12 PHE CA . 30729 1 132 . 1 . 1 12 12 PHE CB C 13 40.618 0.026 . . . . . . A 12 PHE CB . 30729 1 133 . 1 . 1 13 13 PRO HA H 1 4.450 0.003 . . . . . . A 13 PRO HA . 30729 1 134 . 1 . 1 13 13 PRO HB2 H 1 2.418 0.001 . . . . . . A 13 PRO HB2 . 30729 1 135 . 1 . 1 13 13 PRO HB3 H 1 2.048 0.004 . . . . . . A 13 PRO HB3 . 30729 1 136 . 1 . 1 13 13 PRO HG2 H 1 2.185 0.001 . . . . . . A 13 PRO HG2 . 30729 1 137 . 1 . 1 13 13 PRO HG3 H 1 2.108 0.002 . . . . . . A 13 PRO HG3 . 30729 1 138 . 1 . 1 13 13 PRO HD2 H 1 4.039 0.004 . . . . . . A 13 PRO HD2 . 30729 1 139 . 1 . 1 13 13 PRO HD3 H 1 4.037 0.006 . . . . . . A 13 PRO HD3 . 30729 1 140 . 1 . 1 13 13 PRO CA C 13 64.780 0.000 . . . . . . A 13 PRO CA . 30729 1 141 . 1 . 1 13 13 PRO CB C 13 33.168 0.000 . . . . . . A 13 PRO CB . 30729 1 142 . 1 . 1 13 13 PRO CG C 13 27.658 0.000 . . . . . . A 13 PRO CG . 30729 1 143 . 1 . 1 13 13 PRO CD C 13 51.288 0.032 . . . . . . A 13 PRO CD . 30729 1 144 . 1 . 1 14 14 ASP H H 1 7.975 0.002 . . . . . . A 14 ASP H . 30729 1 145 . 1 . 1 14 14 ASP HA H 1 4.529 0.002 . . . . . . A 14 ASP HA . 30729 1 146 . 1 . 1 14 14 ASP HB2 H 1 3.102 0.014 . . . . . . A 14 ASP HB2 . 30729 1 147 . 1 . 1 14 14 ASP HB3 H 1 2.831 0.015 . . . . . . A 14 ASP HB3 . 30729 1 148 . 1 . 1 14 14 ASP CA C 13 53.648 0.000 . . . . . . A 14 ASP CA . 30729 1 149 . 1 . 1 14 14 ASP CB C 13 38.289 0.001 . . . . . . A 14 ASP CB . 30729 1 150 . 1 . 1 14 14 ASP N N 15 114.974 0.000 . . . . . . A 14 ASP N . 30729 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 30729 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-1H TOCSY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _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 8.833 5.422 1 T 6.197e+05 0.00e+00 a 0 H.3 HA.3 2 8.434 5.420 1 T 9.081e+05 0.00e+00 a 0 H.4 HA.3 3 8.584 5.222 1 T 1.042e+06 0.00e+00 a 0 H.11 HA.11 4 8.581 3.356 1 T 2.750e+05 0.00e+00 a 0 H.11 HB2.11 5 8.582 2.960 1 T 9.294e+05 0.00e+00 a 0 H.11 HB3.11 6 7.351 4.218 1 T 1.207e+06 0.00e+00 a 0 H.10 HA.10 7 8.581 4.218 1 T 5.354e+06 0.00e+00 a 0 H.11 HA.10 8 7.348 1.531 1 T 8.050e+05 0.00e+00 a 0 H.10 HB.10 9 7.348 1.225 1 T 2.616e+05 0.00e+00 a 0 H.10 HG12.10 10 7.346 0.572 1 T 3.063e+05 0.00e+00 a 0 H.10 QG2.10 11 8.824 2.941 1 T 1.783e+05 0.00e+00 a 0 H.12 HB3.12 12 8.825 3.362 1 T 2.137e+05 0.00e+00 a 0 H.12 HB2.12 13 8.828 5.220 1 T 4.125e+05 0.00e+00 a 0 H.12 HA.11 14 4.044 5.032 1 T 3.414e+06 0.00e+00 a 0 HD2.13 HA.12 15 4.041 2.414 1 T 2.688e+05 0.00e+00 a 0 - - 16 2.418 4.042 1 T 3.226e+05 0.00e+00 a 0 HB2.13 HD3.13 17 2.185 4.038 1 T 1.657e+06 0.00e+00 a 0 HG2.13 HD2.13 18 2.106 4.036 1 T 9.989e+05 0.00e+00 a 0 HG3.13 HD3.13 19 2.052 4.035 1 T 6.164e+05 0.00e+00 a 0 HB3.13 HD2.13 20 4.036 3.349 1 T 1.423e+06 0.00e+00 a 0 HD2.13 HB2.12 21 4.044 2.937 1 T 2.961e+05 0.00e+00 a 0 HD2.13 HB3.12 22 7.975 4.530 1 T 9.639e+05 0.00e+00 a 0 H.14 HA.14 23 7.975 3.101 1 T 2.824e+05 0.00e+00 a 0 - - 24 7.974 2.827 1 T 8.726e+05 0.00e+00 a 0 H.14 HB3.14 25 7.977 4.037 1 T 3.285e+05 0.00e+00 a 0 H.14 HD2.13 26 7.974 4.451 1 T 8.376e+05 0.00e+00 a 0 H.14 HA.13 27 8.177 4.530 1 T 5.537e+05 0.00e+00 a 0 H.1 HA.14 28 7.970 3.906 1 T 1.615e+05 0.00e+00 a 0 H.2 HA3.1 29 7.962 4.306 1 T 1.517e+05 0.00e+00 a 0 H.2 HA2.1 30 8.827 1.998 1 T 1.901e+05 0.00e+00 a 0 H.3 HB2.2 31 8.826 1.879 1 T 4.193e+05 0.00e+00 a 0 H.3 HB3.2 32 8.826 1.649 1 T 1.827e+05 0.00e+00 a 0 H.3 HG3.2 33 8.826 4.474 1 T 5.048e+06 0.00e+00 a 0 H.3 HA.2 34 8.586 5.425 1 T 1.587e+05 0.00e+00 a 0 H.11 HA.3 35 8.749 4.476 1 T 4.755e+06 0.00e+00 a 0 H.5 HA.4 36 8.752 4.023 1 T 3.049e+05 0.00e+00 a 0 H.5 HB.4 37 8.748 1.997 1 T 4.206e+05 0.00e+00 a 0 H.5 HB2.5 38 8.749 1.594 1 T 2.716e+05 0.00e+00 a 0 H.5 HG2.5 39 8.749 1.773 1 T 1.510e+06 0.00e+00 a 0 H.5 HD3.5 39 8.749 1.773 1 T 1.510e+06 0.00e+00 a 0 H.5 HB3.5 40 7.504 4.401 1 T 1.866e+06 0.00e+00 a 0 H.6 HA.6 41 7.502 3.940 1 T 2.709e+05 0.00e+00 a 0 H.6 HB2.6 42 7.503 3.674 1 T 5.658e+05 0.00e+00 a 0 H.6 HB3.6 43 7.503 4.437 1 T 1.254e+06 0.00e+00 a 0 H.6 HA.5 44 8.183 4.389 1 T 1.864e+06 0.00e+00 a 0 H.7 HA.6 45 8.182 0.837 1 T 3.250e+05 0.00e+00 a 0 H.7 QG2.7 45 8.182 0.837 1 T 3.250e+05 0.00e+00 a 0 H.7 QD1.7 46 8.182 1.061 1 T 2.596e+05 0.00e+00 a 0 H.7 HG13.7 47 8.185 1.453 1 T 4.514e+05 0.00e+00 a 0 H.7 HG12.7 48 8.183 1.806 1 T 1.618e+06 0.00e+00 a 0 H.7 HB.7 50 5.096 4.311 1 T 6.186e+05 0.00e+00 a 0 HA.8 HA.7 51 4.310 5.095 1 T 1.245e+06 0.00e+00 a 0 HA.7 HA.8 52 3.501 5.100 1 T 1.343e+05 0.00e+00 a 0 HD3.8 HA.8 53 3.604 2.412 1 T 2.117e+05 0.00e+00 a 0 HD2.8 HB2.8 54 3.497 2.409 1 T 3.989e+05 0.00e+00 a 0 HD3.8 HB2.8 55 3.616 1.952 1 T 1.101e+06 0.00e+00 a 0 - - 56 3.607 1.831 1 T 1.537e+06 0.00e+00 a 0 HD2.8 HG3.8 57 2.410 5.092 1 T 1.099e+06 0.00e+00 a 0 HB2.8 HA.8 58 1.817 5.098 1 T 1.858e+05 0.00e+00 a 0 HG3.8 HA.8 59 1.939 5.096 1 T 1.115e+05 0.00e+00 a 0 HG2.8 HA.8 60 2.054 5.095 1 T 8.311e+05 0.00e+00 a 0 HB3.8 HA.8 61 3.784 5.095 1 T 2.794e+06 0.00e+00 a 0 HD2.9 HA.8 62 3.707 5.095 1 T 2.137e+06 0.00e+00 a 0 HD3.9 HA.8 63 2.409 4.331 1 T 1.067e+06 0.00e+00 a 0 HB2.9 HA.9 64 2.143 4.333 1 T 6.767e+05 0.00e+00 a 0 HG2.9 HA.9 65 3.784 2.408 1 T 5.889e+05 0.00e+00 a 0 HD2.9 HB2.9 66 3.707 2.410 1 T 5.107e+05 0.00e+00 a 0 HD3.9 HB2.9 67 3.786 2.148 1 T 2.818e+06 0.00e+00 a 0 HD2.9 HG2.9 67 3.786 2.148 1 T 2.818e+06 0.00e+00 a 0 HD2.9 HB3.9 68 3.710 2.152 1 T 1.812e+06 0.00e+00 a 0 HD3.9 HG3.9 69 8.826 4.682 1 T 9.391e+05 0.00e+00 a 0 H.3 HB3.3 70 7.570 1.672 1 T 2.142e+05 0.00e+00 a 0 HE.2 HG2.2 72 7.567 1.619 1 T 2.241e+05 0.00e+00 a 0 HE.2 HG3.2 73 7.570 1.999 1 T 4.158e+05 0.00e+00 a 0 HE.2 HB2.2 74 3.509 2.044 1 T 2.039e+05 0.00e+00 a 0 - - 75 7.432 2.959 1 T 2.075e+06 0.00e+00 a 0 HE2.3 HB3.11 76 7.432 3.354 1 T 6.495e+05 0.00e+00 a 0 HE2.3 HB2.12 77 7.431 2.409 1 T 4.582e+05 0.00e+00 a 0 HE2.3 HB2.9 78 7.432 2.118 1 T 1.577e+06 0.00e+00 a 0 HE2.3 HB3.9 78 7.432 2.118 1 T 1.577e+06 0.00e+00 a 0 HE2.3 HG2.9 79 7.430 4.231 1 T 1.363e+05 0.00e+00 a 0 HE2.3 HA.10 80 7.432 4.453 1 T 1.007e+05 0.00e+00 a 0 HE2.3 HA.13 81 7.431 5.225 1 T 1.109e+05 0.00e+00 a 0 HE2.3 HA.11 82 7.433 8.577 1 T 3.398e+05 0.00e+00 a 0 HE2.3 H.11 84 7.499 8.751 1 T 5.079e+05 0.00e+00 a 0 H.6 H.5 85 8.748 7.505 1 T 4.494e+05 0.00e+00 a 0 H.5 H.6 86 7.973 8.178 1 T 8.336e+05 0.00e+00 a 0 H.14 H.1 87 8.180 7.969 1 T 8.184e+05 0.00e+00 a 0 H.1 H.14 88 7.975 3.349 1 T 6.484e+05 0.00e+00 a 0 H.14 HB2.12 89 7.974 2.932 1 T 5.047e+05 0.00e+00 a 0 H.14 HB3.12 90 7.348 4.335 1 T 4.598e+06 0.00e+00 a 0 H.10 HA.9 91 8.748 1.212 1 T 4.602e+05 0.00e+00 a 0 H.5 QG2.4 92 8.751 0.818 1 T 1.802e+05 0.00e+00 a 0 H.5 QD1.7 92 8.751 0.818 1 T 1.802e+05 0.00e+00 a 0 H.5 QG2.7 93 8.581 0.575 1 T 3.835e+05 0.00e+00 a 0 H.11 QG2.10 94 8.582 0.856 1 T 1.196e+05 0.00e+00 a 0 H.11 HG13.10 95 8.582 1.227 1 T 1.964e+05 0.00e+00 a 0 H.11 HG12.10 96 7.502 1.212 1 T 3.662e+05 0.00e+00 a 0 H.6 QG2.4 97 7.506 2.060 1 T 2.249e+05 0.00e+00 a 0 - - 98 7.504 2.420 1 T 1.768e+05 0.00e+00 a 0 - - 99 8.184 3.680 1 T 6.580e+05 0.00e+00 a 0 H.7 HB3.6 100 8.178 4.080 1 T 4.383e+05 0.00e+00 a 0 - - 101 7.252 5.033 1 T 7.817e+05 0.00e+00 a 0 QD.12 HA.12 102 7.248 5.217 1 T 7.087e+05 0.00e+00 a 0 QD.12 HA.11 103 7.253 4.046 1 T 6.918e+05 0.00e+00 a 0 QD.12 HD3.13 104 7.252 3.347 1 T 1.319e+06 0.00e+00 a 0 QD.12 HB2.12 105 7.252 2.929 1 T 2.122e+06 0.00e+00 a 0 QD.12 HB3.12 106 7.248 3.153 1 T 4.196e+05 0.00e+00 a 0 - HD3.2 107 7.255 1.994 1 T 8.948e+05 0.00e+00 a 0 QD.12 HB2.2 108 7.258 2.316 1 T 5.469e+05 0.00e+00 a 0 QD.12 - 109 7.255 0.572 1 T 1.087e+06 0.00e+00 a 0 QD.12 QG2.10 110 7.254 0.755 1 T 3.145e+05 0.00e+00 a 0 - - 111 8.181 3.933 1 T 3.894e+06 0.00e+00 a 0 H.1 HA3.1 112 8.170 4.305 1 T 1.334e+06 0.00e+00 a 0 H.7 HA.7 112 8.170 4.305 1 T 1.334e+06 0.00e+00 a 0 H.7 HA2.1 112 8.170 4.305 1 T 1.334e+06 0.00e+00 a 0 H.1 HA.7 112 8.170 4.305 1 T 1.334e+06 0.00e+00 a 0 H.1 HA2.1 113 7.350 0.862 1 T 1.980e+05 0.00e+00 a 0 H.10 HG13.10 114 7.592 3.185 1 T 5.040e+05 0.00e+00 a 0 HE.2 HD2.2 115 7.540 3.186 1 T 2.591e+05 0.00e+00 a 0 HE.2 HD2.2 116 7.570 3.133 1 T 8.836e+05 0.00e+00 a 0 HE.2 HD3.2 117 7.567 3.236 1 T 2.091e+05 0.00e+00 a 0 HE.2 - 119 7.504 4.027 1 T 3.016e+05 0.00e+00 a 0 H.6 HB.4 121 7.350 2.108 1 T 2.611e+05 0.00e+00 a 0 H.10 HB3.9 122 7.346 2.413 1 T 2.453e+05 0.00e+00 a 0 H.10 HB2.9 123 5.421 8.434 1 T 1.254e+06 0.00e+00 a 0 HA.3 H.4 124 5.222 8.824 1 T 4.063e+05 0.00e+00 a 0 HA.11 H.12 125 5.412 8.823 1 T 3.672e+05 0.00e+00 a 0 - - 126 5.219 5.421 1 T 8.088e+05 0.00e+00 a 0 - - 127 5.423 5.220 1 T 2.319e+06 0.00e+00 a 0 HA.3 HA.11 128 5.423 4.687 1 T 1.018e+06 0.00e+00 a 0 HA.3 HB2.3 129 3.344 5.221 1 T 8.898e+05 0.00e+00 a 0 HB2.11 HA.11 130 3.371 5.220 1 T 7.881e+05 0.00e+00 a 0 HB2.11 HA.11 131 0.830 5.092 1 T 1.478e+06 0.00e+00 a 0 QD1.7 HA.8 131 0.830 5.092 1 T 1.478e+06 0.00e+00 a 0 QG2.7 HA.8 132 3.366 5.032 1 T 7.690e+05 0.00e+00 a 0 HB2.12 HA.12 133 3.334 5.032 1 T 9.206e+05 0.00e+00 a 0 HB2.12 HA.12 134 2.924 5.029 1 T 5.086e+05 0.00e+00 a 0 HB3.12 HA.12 135 3.372 4.678 1 T 1.195e+06 0.00e+00 a 0 HB2.11 HB3.3 136 3.344 4.678 1 T 1.283e+06 0.00e+00 a 0 HB2.11 HB3.3 137 2.958 4.681 1 T 3.854e+05 0.00e+00 a 0 HB3.11 HB2.3 138 3.362 4.031 1 T 1.342e+06 0.00e+00 a 0 HB2.12 HD3.13 139 3.336 4.033 1 T 1.314e+06 0.00e+00 a 0 HB2.12 HD2.13 140 3.084 4.531 1 T 1.053e+06 0.00e+00 a 0 HB2.14 HA.14 141 2.847 4.531 1 T 8.591e+05 0.00e+00 a 0 HB3.14 HA.14 142 2.807 4.529 1 T 4.548e+05 0.00e+00 a 0 HB3.14 HA.14 143 3.120 4.531 1 T 5.328e+05 0.00e+00 a 0 HB2.14 HA.14 144 1.831 3.610 1 T 1.361e+06 0.00e+00 a 0 HG3.8 HD2.8 145 1.819 3.494 1 T 7.637e+05 0.00e+00 a 0 HG3.8 HD3.8 146 1.942 3.610 1 T 1.323e+06 0.00e+00 a 0 HG2.8 HD2.8 147 1.944 3.498 1 T 1.224e+06 0.00e+00 a 0 HG2.8 HD3.8 148 3.499 1.828 1 T 1.452e+06 0.00e+00 a 0 HD3.8 HG3.8 149 2.422 1.831 1 T 2.174e+06 0.00e+00 a 0 - - 150 2.427 1.946 1 T 9.960e+05 0.00e+00 a 0 - - 151 1.818 2.405 1 T 1.841e+06 0.00e+00 a 0 HG3.8 HB2.8 152 1.937 2.405 1 T 1.302e+06 0.00e+00 a 0 HG2.8 HB2.8 153 1.211 4.474 1 T 9.976e+05 0.00e+00 a 0 QG2.4 HA.4 154 0.570 4.215 1 T 9.420e+05 0.00e+00 a 0 QG2.10 HA.10 155 1.217 4.020 1 T 2.208e+06 0.00e+00 a 0 QG2.4 HB.4 156 0.830 4.308 1 T 2.027e+06 0.00e+00 a 0 QG2.7 HA.7 156 0.830 4.308 1 T 2.027e+06 0.00e+00 a 0 QD1.7 HA.7 157 1.216 3.678 1 T 6.888e+05 0.00e+00 a 0 QG2.4 HB3.6 158 2.417 4.445 1 T 1.433e+06 0.00e+00 a 0 HB2.13 HA.13 159 1.879 4.472 1 T 6.122e+05 0.00e+00 a 0 HB3.2 HA.2 160 1.646 4.475 1 T 7.739e+05 0.00e+00 a 0 HG2.2 HA.2 161 4.020 4.474 1 T 7.312e+05 0.00e+00 a 0 HB.4 HA.4 162 3.879 4.476 1 T 4.238e+05 0.00e+00 a 0 - - 163 3.931 4.387 1 T 1.144e+06 0.00e+00 a 0 HB2.6 HA.6 164 3.684 4.386 1 T 1.064e+06 0.00e+00 a 0 HB3.6 HA.6 165 3.927 3.676 1 T 1.453e+07 0.00e+00 a 0 HB2.6 HB3.6 166 3.685 3.936 1 T 1.453e+07 0.00e+00 a 0 HB3.6 HB2.6 167 3.908 4.296 1 T 9.258e+06 0.00e+00 a 0 HA3.1 HA2.1 168 1.798 4.305 1 T 4.721e+05 0.00e+00 a 0 HB.7 HA.7 169 0.732 1.234 1 T 6.156e+06 0.00e+00 a 0 QD1.10 HG12.10 170 0.743 1.528 1 T 6.663e+05 0.00e+00 a 0 QD1.10 HB.10 171 1.057 1.455 1 T 7.876e+06 0.00e+00 a 0 HG13.7 HG12.7 172 0.843 1.061 1 T 1.707e+07 0.00e+00 a 0 QG2.7 HG13.7 172 0.843 1.061 1 T 1.707e+07 0.00e+00 a 0 QD1.7 HG13.7 173 0.828 1.453 1 T 7.641e+06 0.00e+00 a 0 QG2.7 HG12.7 173 0.828 1.453 1 T 7.641e+06 0.00e+00 a 0 QD1.7 HG12.7 174 1.644 3.178 1 T 1.380e+06 0.00e+00 a 0 HG3.2 HD3.2 175 3.777 4.661 1 T 4.158e+05 0.00e+00 a 0 - - 176 3.784 4.315 1 T 6.792e+05 0.00e+00 a 0 HD2.9 HA.9 177 2.840 3.101 1 T 2.388e+07 0.00e+00 a 0 HB3.14 HB2.14 178 8.180 2.927 1 T 2.440e+05 0.00e+00 a 0 H.1 HB3.12 180 8.186 2.001 1 T 1.652e+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 . . . 4.76 . . 30729 1 stop_ save_