data_31024 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31024 _Entry.Title ; NMR structure of a Stapled Lanthipeptide Natural Product ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-05-19 _Entry.Accession_date 2022-05-19 _Entry.Last_release_date 2022-06-20 _Entry.Original_release_date 2022-06-20 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Z. Pei Z. . . . 31024 2 L. Zhu L. . . . 31024 3 S. Nair S. K. . . 31024 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'BIOSYNTHETIC PROTEIN' . 31024 'Stapled peptide' . 31024 a-helix . 31024 biosynthesis . 31024 'natural product' . 31024 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31024 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 158 31024 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 . . 2022-10-05 . original BMRB . 31024 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8CWX 'BMRB Entry Tracking System' 31024 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31024 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36107785 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Class V Lanthipeptide Cyclase Directs the Biosynthesis of a Stapled Peptide Natural Product ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full 'Journal of the American Chemical Society' _Citation.Journal_volume 144 _Citation.Journal_issue 38 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-5126 _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 17549 _Citation.Page_last 17557 _Citation.Year 2022 _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 Zeng-Fei Pei Z. F. . . 31024 1 2 Lingyang Zhu L. . . . 31024 1 3 Raymond Sarksian R. . . . 31024 1 4 Wilfred 'van der Donk' W. A. . . 31024 1 5 Satish Nair S. K. . . 31024 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31024 _Assembly.ID 1 _Assembly.Name 'Lanthipeptide Natural Product mSmoAc' _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 . . . . . . 31024 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 DAL 13 13 CB . 1 . 1 CYS 22 22 SG . . . . . . . . . . . . 31024 1 2 covalent single . 1 . 1 DBB 20 20 CB . 1 . 1 CYS 23 23 SG . . . . . . . . . . . . 31024 1 3 covalent single . 1 . 1 DAL 24 24 CB . 1 . 1 CYS 27 27 SG . . . . . . . . . . . . 31024 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31024 _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 ; FAADAWAAQDMAXGNPLXXX FCCXVQCG ; _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 28 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2783.145 _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 . PHE . 31024 1 2 . ALA . 31024 1 3 . ALA . 31024 1 4 . ASP . 31024 1 5 . ALA . 31024 1 6 . TRP . 31024 1 7 . ALA . 31024 1 8 . ALA . 31024 1 9 . GLN . 31024 1 10 . ASP . 31024 1 11 . MET . 31024 1 12 . ALA . 31024 1 13 . DAL . 31024 1 14 . GLY . 31024 1 15 . ASN . 31024 1 16 . PRO . 31024 1 17 . LEU . 31024 1 18 . DBU . 31024 1 19 . DBU . 31024 1 20 . DBB . 31024 1 21 . PHE . 31024 1 22 . CYS . 31024 1 23 . CYS . 31024 1 24 . DAL . 31024 1 25 . VAL . 31024 1 26 . GLN . 31024 1 27 . CYS . 31024 1 28 . GLY . 31024 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 . PHE 1 1 31024 1 . ALA 2 2 31024 1 . ALA 3 3 31024 1 . ASP 4 4 31024 1 . ALA 5 5 31024 1 . TRP 6 6 31024 1 . ALA 7 7 31024 1 . ALA 8 8 31024 1 . GLN 9 9 31024 1 . ASP 10 10 31024 1 . MET 11 11 31024 1 . ALA 12 12 31024 1 . DAL 13 13 31024 1 . GLY 14 14 31024 1 . ASN 15 15 31024 1 . PRO 16 16 31024 1 . LEU 17 17 31024 1 . DBU 18 18 31024 1 . DBU 19 19 31024 1 . DBB 20 20 31024 1 . PHE 21 21 31024 1 . CYS 22 22 31024 1 . CYS 23 23 31024 1 . DAL 24 24 31024 1 . VAL 25 25 31024 1 . GLN 26 26 31024 1 . CYS 27 27 31024 1 . GLY 28 28 31024 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 31024 _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 . 1970 organism . 'Streptomyces morookaense' 'Streptomyces morookaense' . . Bacteria . Streptomyces morookaense . . . . . . . . . . . . . 31024 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 31024 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli BL21(DE3)' . . 469008 . . BL21(DE3) . . . . . . . . . 31024 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DAL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAL _Chem_comp.Entry_ID 31024 _Chem_comp.ID DAL _Chem_comp.Provenance PDB _Chem_comp.Name D-ALANINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DAL _Chem_comp.PDB_code DAL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code DAL _Chem_comp.Number_atoms_all 13 _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/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H7 N O2' _Chem_comp.Formula_weight 89.093 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site 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 CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 31024 DAL C[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 31024 DAL C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31024 DAL C[CH](N)C(O)=O SMILES CACTVS 3.341 31024 DAL InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 InChI InChI 1.03 31024 DAL O=C(O)C(N)C SMILES ACDLabs 10.04 31024 DAL QNAYBMKLOCPYGJ-UWTATZPHSA-N InChIKey InChI 1.03 31024 DAL stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-2-aminopropanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 31024 DAL D-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 31024 DAL stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . 17.005 . 31.325 . 27.552 . -1.564 -0.992 0.101 1 . 31024 DAL CA CA CA CA . C . . R 0 . . . 1 N N . . . . 17.495 . 30.650 . 26.346 . -0.724 0.176 0.402 2 . 31024 DAL CB CB CB CB . C . . N 0 . . . 1 N N . . . . 16.859 . 31.287 . 25.124 . -1.205 1.374 -0.420 3 . 31024 DAL C C C C . C . . N 0 . . . 1 N N . . . . 17.165 . 29.151 . 26.377 . 0.709 -0.132 0.051 4 . 31024 DAL O O O O . O . . N 0 . . . 1 N N . . . . 16.244 . 28.758 . 27.139 . 1.001 -1.213 -0.403 5 . 31024 DAL OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 17.840 . 28.394 . 25.631 . 1.660 0.795 0.243 6 . 31024 DAL H H H H . H . . N 0 . . . 1 N N . . . . 16.893 . 30.656 . 28.287 . -1.281 -1.723 0.736 7 . 31024 DAL H2 H2 H2 HN2 . H . . N 0 . . . 1 N Y . . . . 17.663 . 32.023 . 27.834 . -2.509 -0.741 0.351 8 . 31024 DAL HA HA HA HA . H . . N 0 . . . 1 N N . . . . 18.589 . 30.759 . 26.304 . -0.796 0.411 1.464 9 . 31024 DAL HB1 HB1 HB1 1HB . H . . N 0 . . . 1 N N . . . . 16.705 . 32.361 . 25.308 . -1.133 1.139 -1.481 10 . 31024 DAL HB2 HB2 HB2 2HB . H . . N 0 . . . 1 N N . . . . 17.521 . 31.155 . 24.255 . -2.241 1.597 -0.166 11 . 31024 DAL HB3 HB3 HB3 3HB . H . . N 0 . . . 1 N N . . . . 15.890 . 30.807 . 24.923 . -0.582 2.240 -0.197 12 . 31024 DAL HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 17.544 . 27.498 . 25.738 . 2.580 0.598 0.018 13 . 31024 DAL stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA N N 1 . 31024 DAL 2 . SING N H N N 2 . 31024 DAL 3 . SING N H2 N N 3 . 31024 DAL 4 . SING CA CB N N 4 . 31024 DAL 5 . SING CA C N N 5 . 31024 DAL 6 . SING CA HA N N 6 . 31024 DAL 7 . SING CB HB1 N N 7 . 31024 DAL 8 . SING CB HB2 N N 8 . 31024 DAL 9 . SING CB HB3 N N 9 . 31024 DAL 10 . DOUB C O N N 10 . 31024 DAL 11 . SING C OXT N N 11 . 31024 DAL 12 . SING OXT HXT N N 12 . 31024 DAL stop_ save_ save_chem_comp_DBB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DBB _Chem_comp.Entry_ID 31024 _Chem_comp.ID DBB _Chem_comp.Provenance PDB _Chem_comp.Name 'D-ALPHA-AMINOBUTYRIC ACID' _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code DBB _Chem_comp.PDB_code DBB _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces AA3 _Chem_comp.One_letter_code T _Chem_comp.Three_letter_code DBB _Chem_comp.Number_atoms_all 16 _Chem_comp.Number_atoms_nh 7 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H9 N O2' _Chem_comp.Formula_weight 103.120 _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 1AJ1 _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.6 31024 DBB CC[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.385 31024 DBB CC[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 31024 DBB CC[CH](N)C(O)=O SMILES CACTVS 3.385 31024 DBB InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1 InChI InChI 1.03 31024 DBB O=C(O)C(N)CC SMILES ACDLabs 12.01 31024 DBB QWCKQJZIFLGMSD-GSVOUGTGSA-N InChIKey InChI 1.03 31024 DBB stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-2-aminobutanoic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 31024 DBB '(2R)-2-azanylbutanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 31024 DBB stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . 0.509 . -3.571 . 0.056 . 0.634 1.556 0.369 1 . 31024 DBB CA CA CA CA . C . . R 0 . . . 1 N N . . . . 1.376 . -4.454 . 0.879 . 0.310 0.125 0.428 2 . 31024 DBB C C C C . C . . N 0 . . . 1 N N . . . . 2.688 . -4.993 . 0.220 . -1.126 -0.083 0.022 3 . 31024 DBB O O O O . O . . N 0 . . . 1 N N . . . . 3.618 . -5.345 . 0.954 . -1.702 0.765 -0.617 4 . 31024 DBB CB CB CB CB . C . . N 0 . . . 1 N N . . . . 1.654 . -3.558 . 2.132 . 1.226 -0.645 -0.525 5 . 31024 DBB CG CG CG CG . C . . N 0 . . . 1 N N . . . . 0.409 . -3.428 . 3.048 . 2.674 -0.536 -0.041 6 . 31024 DBB OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 2.768 . -5.110 . -1.124 . -1.766 -1.210 0.371 7 . 31024 DBB H H H H . H . . N 0 . . . 1 N N . . . . -0.291 . -3.297 . 0.590 . 0.506 1.918 -0.564 8 . 31024 DBB H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . 1.023 . -2.757 . -0.214 . 0.087 2.079 1.037 9 . 31024 DBB HA HA HA HA . H . . N 0 . . . 1 N N . . . . 0.785 . -5.321 . 1.210 . 0.456 -0.239 1.445 10 . 31024 DBB HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 N N . . . . 2.475 . -4.005 . 2.712 . 0.928 -1.693 -0.548 11 . 31024 DBB HB3 HB3 HB3 HB3 . H . . N 0 . . . 1 N N . . . . 1.949 . -2.555 . 1.791 . 1.146 -0.222 -1.527 12 . 31024 DBB HG1 HG1 HG1 HG1 . H . . N 0 . . . 1 N N . . . . 0.653 . -2.792 . 3.911 . 2.971 0.512 -0.018 13 . 31024 DBB HG2 HG2 HG2 HG2 . H . . N 0 . . . 1 N N . . . . -0.418 . -2.975 . 2.481 . 2.754 -0.959 0.961 14 . 31024 DBB HG3 HG3 HG3 HG3 . H . . N 0 . . . 1 N N . . . . 0.108 . -4.425 . 3.401 . 3.326 -1.085 -0.720 15 . 31024 DBB HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 3.609 . -5.484 . -1.360 . -2.686 -1.298 0.088 16 . 31024 DBB stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA N N 1 . 31024 DBB 2 . SING CA C N N 2 . 31024 DBB 3 . SING CA CB N N 3 . 31024 DBB 4 . DOUB C O N N 4 . 31024 DBB 5 . SING CB CG N N 5 . 31024 DBB 6 . SING C OXT N N 6 . 31024 DBB 7 . SING N H N N 7 . 31024 DBB 8 . SING N H1 N N 8 . 31024 DBB 9 . SING CA HA N N 9 . 31024 DBB 10 . SING CB HB2 N N 10 . 31024 DBB 11 . SING CB HB3 N N 11 . 31024 DBB 12 . SING CG HG1 N N 12 . 31024 DBB 13 . SING CG HG2 N N 13 . 31024 DBB 14 . SING CG HG3 N N 14 . 31024 DBB 15 . SING OXT HXT N N 15 . 31024 DBB stop_ save_ save_chem_comp_DBU _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DBU _Chem_comp.Entry_ID 31024 _Chem_comp.ID DBU _Chem_comp.Provenance PDB _Chem_comp.Name '(2Z)-2-AMINOBUT-2-ENOIC ACID' _Chem_comp.Type 'PEPTIDE LINKING' _Chem_comp.BMRB_code DBU _Chem_comp.PDB_code DBU _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code T _Chem_comp.Three_letter_code DBU _Chem_comp.Number_atoms_all 14 _Chem_comp.Number_atoms_nh 7 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2- _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID THR _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 Z-DEHYDROBUTYRINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H7 N O2' _Chem_comp.Formula_weight 101.104 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag yes _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC=C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 31024 DBU CC=C(N)C(O)=O SMILES CACTVS 3.341 31024 DBU C\C=C(/N)C(O)=O SMILES_CANONICAL CACTVS 3.341 31024 DBU C\C=C(\C(=O)O)/N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31024 DBU InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2H,5H2,1H3,(H,6,7)/b3-2- InChI InChI 1.03 31024 DBU O=C(O)C(=C/C)/N SMILES ACDLabs 10.04 31024 DBU PAWSVPVNIXFKOS-IHWYPQMZSA-N InChIKey InChI 1.03 31024 DBU 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 '(2Z)-2-aminobut-2-enoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 31024 DBU '(Z)-2-aminobut-2-enoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 31024 DBU stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . 0.370 . 21.917 . 6.620 . 0.897 2.171 -1.353 1 . 31024 DBU CA CA CA CA . C . . N 0 . . . 1 N N . . . . -0.171 . 23.187 . 6.670 . 2.034 1.474 -1.063 2 . 31024 DBU CB CB CB CB . C . . N 0 . . . 1 N N . . . . 0.511 . 24.230 . 6.180 . 2.118 0.311 -0.392 3 . 31024 DBU CG CG CG CG . C . . N 0 . . . 1 N N . . . . 1.866 . 23.988 . 5.602 . 0.973 -0.465 0.179 4 . 31024 DBU C C C C . C . . N 0 . . . 1 N N . . . . -1.563 . 23.412 . 7.240 . 3.331 2.048 -1.531 5 . 31024 DBU O O O O . O . . N 0 . . . 1 N N . . . . -1.783 . 24.276 . 8.088 . 4.435 1.555 -1.357 6 . 31024 DBU OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . . . . . . . 3.131 3.215 -2.192 7 . 31024 DBU H H H H . H . . N 0 . . . 1 N N . . . . -0.149 . 21.123 . 6.993 . 0.983 3.094 -1.718 8 . 31024 DBU H2 H2 H2 H2 . H . . N 0 . . . 1 N Y . . . . 1.286 . 21.940 . 7.067 . 0.016 1.735 -1.190 9 . 31024 DBU HB HB HB 1HB . H . . N 0 . . . 1 N N . . . . -0.022 . 25.142 . 5.956 . 3.088 -0.152 -0.221 10 . 31024 DBU HG1 HG1 HG1 1HG . H . . N 0 . . . 1 N N . . . . 2.615 . 24.111 . 6.366 . 0.000 0.000 -0.000 11 . 31024 DBU HG2 HG2 HG2 2HG . H . . N 0 . . . 1 N N . . . . 2.041 . 24.695 . 4.802 . 1.102 -0.569 1.261 12 . 31024 DBU HG3 HG3 HG3 3HG . H . . N 0 . . . 1 N N . . . . 1.922 . 22.983 . 5.214 . 0.952 -1.467 -0.260 13 . 31024 DBU HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . . . . . . . 3.973 3.607 -2.507 14 . 31024 DBU stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA N N 1 . 31024 DBU 2 . SING N H N N 2 . 31024 DBU 3 . SING N H2 N N 3 . 31024 DBU 4 . DOUB CA CB N Z 4 . 31024 DBU 5 . SING CA C N N 5 . 31024 DBU 6 . SING CB CG N N 6 . 31024 DBU 7 . SING CB HB N N 7 . 31024 DBU 8 . SING CG HG1 N N 8 . 31024 DBU 9 . SING CG HG2 N N 9 . 31024 DBU 10 . SING CG HG3 N N 10 . 31024 DBU 11 . DOUB C O N N 11 . 31024 DBU 12 . SING C OXT N N 12 . 31024 DBU 13 . SING OXT HXT N N 13 . 31024 DBU stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31024 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.5 mM mSmoAc, 70% H2O/30% ACN-d3' _Sample.Aggregate_sample_number . _Sample.Solvent_system '70% H2O/30% ACN-d3' _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 mSmoAc 'natural abundance' . . 1 $entity_1 . . 1.5 . . mM 0.2 . . . 31024 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 31024 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . mM 31024 1 pH 6.0 . pH 31024 1 pressure 1 . atm 31024 1 temperature 298 . K 31024 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31024 _Software.ID 1 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 31024 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31024 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31024 _Software.ID 2 _Software.Type . _Software.Name 'PROCHECK / PROCHECK-NMR' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Thornton' . . 31024 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 31024 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31024 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 31024 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 31024 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 31024 _Software.ID 4 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 31024 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31024 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 31024 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details '5mm HCN probe' _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model VNMRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 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 31024 _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 Agilent VNMRS . 750 . . . 31024 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 31024 _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 . . . . . . . . . . . . . . . . . 31024 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31024 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 31024 _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 acetonitrile-d3 protons . . . . ppm 1.96 internal direct 1 . . . . . 31024 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 31024 _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 '1H chemical shifts were referenced to acetonitrile-d3 at 1.96ppm' _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' . . . 31024 1 2 '2D 1H-1H NOESY' . . . 31024 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 PHE HA H 1 4.122 0.000 . . . 3 . . A 1 PHE HA . 31024 1 2 . 1 . 1 1 1 PHE HB2 H 1 3.037 0.003 . . . 2 . . A 1 PHE HB2 . 31024 1 3 . 1 . 1 1 1 PHE HB3 H 1 3.132 0.007 . . . 2 . . A 1 PHE HB3 . 31024 1 4 . 1 . 1 2 2 ALA H H 1 8.240 0.001 . . . 3 . . A 2 ALA H . 31024 1 5 . 1 . 1 2 2 ALA HA H 1 4.250 0.002 . . . 2 . . A 2 ALA HA . 31024 1 6 . 1 . 1 2 2 ALA HB1 H 1 1.253 0.005 . . . 2 . . A 2 ALA HB1 . 31024 1 7 . 1 . 1 2 2 ALA HB2 H 1 1.253 0.005 . . . 2 . . A 2 ALA HB2 . 31024 1 8 . 1 . 1 2 2 ALA HB3 H 1 1.253 0.005 . . . 2 . . A 2 ALA HB3 . 31024 1 9 . 1 . 1 3 3 ALA H H 1 8.040 0.000 . . . 2 . . A 3 ALA H . 31024 1 10 . 1 . 1 3 3 ALA HA H 1 4.119 0.004 . . . 3 . . A 3 ALA HA . 31024 1 11 . 1 . 1 3 3 ALA HB1 H 1 1.288 0.005 . . . 2 . . A 3 ALA HB1 . 31024 1 12 . 1 . 1 3 3 ALA HB2 H 1 1.288 0.005 . . . 2 . . A 3 ALA HB2 . 31024 1 13 . 1 . 1 3 3 ALA HB3 H 1 1.288 0.005 . . . 2 . . A 3 ALA HB3 . 31024 1 14 . 1 . 1 4 4 ASP H H 1 7.954 0.004 . . . 4 . . A 4 ASP H . 31024 1 15 . 1 . 1 4 4 ASP HA H 1 4.510 0.002 . . . 3 . . A 4 ASP HA . 31024 1 16 . 1 . 1 4 4 ASP HB2 H 1 2.695 0.004 . . . 3 . . A 4 ASP HB2 . 31024 1 17 . 1 . 1 4 4 ASP HB3 H 1 2.695 0.004 . . . 3 . . A 4 ASP HB3 . 31024 1 18 . 1 . 1 5 5 ALA H H 1 7.829 0.003 . . . 6 . . A 5 ALA H . 31024 1 19 . 1 . 1 5 5 ALA HA H 1 4.072 0.005 . . . 3 . . A 5 ALA HA . 31024 1 20 . 1 . 1 5 5 ALA HB1 H 1 1.161 0.003 . . . 3 . . A 5 ALA HB1 . 31024 1 21 . 1 . 1 5 5 ALA HB2 H 1 1.161 0.003 . . . 3 . . A 5 ALA HB2 . 31024 1 22 . 1 . 1 5 5 ALA HB3 H 1 1.161 0.003 . . . 3 . . A 5 ALA HB3 . 31024 1 23 . 1 . 1 6 6 TRP H H 1 7.598 0.002 . . . 7 . . A 6 TRP H . 31024 1 24 . 1 . 1 6 6 TRP HA H 1 4.430 0.003 . . . 4 . . A 6 TRP HA . 31024 1 25 . 1 . 1 6 6 TRP HB2 H 1 3.136 0.003 . . . 6 . . A 6 TRP HB2 . 31024 1 26 . 1 . 1 6 6 TRP HB3 H 1 3.229 0.002 . . . 5 . . A 6 TRP HB3 . 31024 1 27 . 1 . 1 6 6 TRP HD1 H 1 7.162 0.001 . . . 5 . . A 6 TRP HD1 . 31024 1 28 . 1 . 1 6 6 TRP HE1 H 1 9.927 0.001 . . . 2 . . A 6 TRP HE1 . 31024 1 29 . 1 . 1 6 6 TRP HE3 H 1 7.489 0.001 . . . 3 . . A 6 TRP HE3 . 31024 1 30 . 1 . 1 6 6 TRP HZ2 H 1 7.358 0.000 . . . 4 . . A 6 TRP HZ2 . 31024 1 31 . 1 . 1 6 6 TRP HZ3 H 1 7.023 0.000 . . . 2 . . A 6 TRP HZ3 . 31024 1 32 . 1 . 1 6 6 TRP HH2 H 1 7.096 0.001 . . . 2 . . A 6 TRP HH2 . 31024 1 33 . 1 . 1 7 7 ALA H H 1 7.483 0.003 . . . 7 . . A 7 ALA H . 31024 1 34 . 1 . 1 7 7 ALA HA H 1 4.084 0.013 . . . 3 . . A 7 ALA HA . 31024 1 35 . 1 . 1 7 7 ALA HB1 H 1 1.159 0.003 . . . 3 . . A 7 ALA HB1 . 31024 1 36 . 1 . 1 7 7 ALA HB2 H 1 1.159 0.003 . . . 3 . . A 7 ALA HB2 . 31024 1 37 . 1 . 1 7 7 ALA HB3 H 1 1.159 0.003 . . . 3 . . A 7 ALA HB3 . 31024 1 38 . 1 . 1 8 8 ALA H H 1 7.719 0.002 . . . 6 . . A 8 ALA H . 31024 1 39 . 1 . 1 8 8 ALA HA H 1 4.080 0.003 . . . 3 . . A 8 ALA HA . 31024 1 40 . 1 . 1 8 8 ALA HB1 H 1 1.285 0.003 . . . 3 . . A 8 ALA HB1 . 31024 1 41 . 1 . 1 8 8 ALA HB2 H 1 1.285 0.003 . . . 3 . . A 8 ALA HB2 . 31024 1 42 . 1 . 1 8 8 ALA HB3 H 1 1.285 0.003 . . . 3 . . A 8 ALA HB3 . 31024 1 43 . 1 . 1 9 9 GLN H H 1 7.895 0.007 . . . 8 . . A 9 GLN H . 31024 1 44 . 1 . 1 9 9 GLN HA H 1 4.134 0.004 . . . 6 . . A 9 GLN HA . 31024 1 45 . 1 . 1 9 9 GLN HB2 H 1 1.910 0.000 . . . 2 . . A 9 GLN HB2 . 31024 1 46 . 1 . 1 9 9 GLN HB3 H 1 2.009 0.004 . . . 3 . . A 9 GLN HB3 . 31024 1 47 . 1 . 1 9 9 GLN HG2 H 1 2.252 0.003 . . . 3 . . A 9 GLN HG2 . 31024 1 48 . 1 . 1 9 9 GLN HG3 H 1 2.252 0.003 . . . 3 . . A 9 GLN HG3 . 31024 1 49 . 1 . 1 9 9 GLN HE21 H 1 7.230 0.000 . . . 1 . . A 9 GLN HE21 . 31024 1 50 . 1 . 1 9 9 GLN HE22 H 1 6.516 0.000 . . . 1 . . A 9 GLN HE22 . 31024 1 51 . 1 . 1 10 10 ASP H H 1 8.015 0.001 . . . 7 . . A 10 ASP H . 31024 1 52 . 1 . 1 10 10 ASP HA H 1 4.576 0.002 . . . 4 . . A 10 ASP HA . 31024 1 53 . 1 . 1 10 10 ASP HB2 H 1 2.733 0.003 . . . 3 . . A 10 ASP HB2 . 31024 1 54 . 1 . 1 10 10 ASP HB3 H 1 2.835 0.005 . . . 3 . . A 10 ASP HB3 . 31024 1 55 . 1 . 1 11 11 MET H H 1 7.840 0.002 . . . 9 . . A 11 MET H . 31024 1 56 . 1 . 1 11 11 MET HA H 1 4.321 0.002 . . . 5 . . A 11 MET HA . 31024 1 57 . 1 . 1 11 11 MET HB2 H 1 1.907 0.002 . . . 4 . . A 11 MET HB2 . 31024 1 58 . 1 . 1 11 11 MET HB3 H 1 2.016 0.004 . . . 3 . . A 11 MET HB3 . 31024 1 59 . 1 . 1 11 11 MET HG2 H 1 2.424 0.002 . . . 3 . . A 11 MET HG2 . 31024 1 60 . 1 . 1 11 11 MET HG3 H 1 2.505 0.006 . . . 3 . . A 11 MET HG3 . 31024 1 61 . 1 . 1 11 11 MET HE1 H 1 1.99 0.000 . . . 1 . . A 11 MET HE1 . 31024 1 62 . 1 . 1 11 11 MET HE2 H 1 1.99 0.000 . . . 1 . . A 11 MET HE2 . 31024 1 63 . 1 . 1 11 11 MET HE3 H 1 1.99 0.000 . . . 1 . . A 11 MET HE3 . 31024 1 64 . 1 . 1 12 12 ALA H H 1 7.821 0.002 . . . 4 . . A 12 ALA H . 31024 1 65 . 1 . 1 12 12 ALA HA H 1 4.218 0.001 . . . 3 . . A 12 ALA HA . 31024 1 66 . 1 . 1 12 12 ALA HB1 H 1 1.284 0.003 . . . 3 . . A 12 ALA HB1 . 31024 1 67 . 1 . 1 12 12 ALA HB2 H 1 1.284 0.003 . . . 3 . . A 12 ALA HB2 . 31024 1 68 . 1 . 1 12 12 ALA HB3 H 1 1.284 0.003 . . . 3 . . A 12 ALA HB3 . 31024 1 69 . 1 . 1 13 13 DAL H H 1 7.972 0.003 . . . 5 . . A 13 DAL H . 31024 1 70 . 1 . 1 13 13 DAL HA H 1 4.393 0.001 . . . 4 . . A 13 DAL HA . 31024 1 71 . 1 . 1 13 13 DAL HB1 H 1 2.778 0.003 . . . 5 . . A 13 DAL HB1 . 31024 1 72 . 1 . 1 13 13 DAL HB2 H 1 2.778 0.003 . . . 5 . . A 13 DAL HB2 . 31024 1 73 . 1 . 1 14 14 GLY H H 1 8.577 0.002 . . . 7 . . A 14 GLY H . 31024 1 74 . 1 . 1 14 14 GLY HA2 H 1 3.741 0.004 . . . 3 . . A 14 GLY HA2 . 31024 1 75 . 1 . 1 14 14 GLY HA3 H 1 3.931 0.001 . . . 3 . . A 14 GLY HA3 . 31024 1 76 . 1 . 1 15 15 ASN H H 1 7.646 0.002 . . . 7 . . A 15 ASN H . 31024 1 77 . 1 . 1 15 15 ASN HA H 1 5.053 0.002 . . . 5 . . A 15 ASN HA . 31024 1 78 . 1 . 1 15 15 ASN HB2 H 1 2.569 0.005 . . . 6 . . A 15 ASN HB2 . 31024 1 79 . 1 . 1 15 15 ASN HB3 H 1 2.893 0.004 . . . 8 . . A 15 ASN HB3 . 31024 1 80 . 1 . 1 15 15 ASN HD21 H 1 7.394 0.002 . . . 5 . . A 15 ASN HD21 . 31024 1 81 . 1 . 1 15 15 ASN HD22 H 1 6.613 0.003 . . . 6 . . A 15 ASN HD22 . 31024 1 82 . 1 . 1 16 16 PRO HA H 1 4.425 0.002 . . . 4 . . A 16 PRO HA . 31024 1 83 . 1 . 1 16 16 PRO HB2 H 1 2.236 0.001 . . . 2 . . A 16 PRO HB2 . 31024 1 84 . 1 . 1 16 16 PRO HB3 H 1 2.236 0.001 . . . 2 . . A 16 PRO HB3 . 31024 1 85 . 1 . 1 16 16 PRO HG2 H 1 1.929 0.019 . . . 4 . . A 16 PRO HG2 . 31024 1 86 . 1 . 1 16 16 PRO HG3 H 1 1.972 0.004 . . . 2 . . A 16 PRO HG3 . 31024 1 87 . 1 . 1 16 16 PRO HD2 H 1 3.774 0.002 . . . 8 . . A 16 PRO HD2 . 31024 1 88 . 1 . 1 16 16 PRO HD3 H 1 3.774 0.002 . . . 8 . . A 16 PRO HD3 . 31024 1 89 . 1 . 1 17 17 LEU H H 1 8.113 0.002 . . . 12 . . A 17 LEU H . 31024 1 90 . 1 . 1 17 17 LEU HA H 1 4.339 0.002 . . . 8 . . A 17 LEU HA . 31024 1 91 . 1 . 1 17 17 LEU HB2 H 1 1.600 0.004 . . . 3 . . A 17 LEU HB2 . 31024 1 92 . 1 . 1 17 17 LEU HB3 H 1 1.802 0.004 . . . 3 . . A 17 LEU HB3 . 31024 1 93 . 1 . 1 17 17 LEU HG H 1 1.650 0.068 . . . 3 . . A 17 LEU HG . 31024 1 94 . 1 . 1 17 17 LEU HD11 H 1 0.895 0.001 . . . 2 . . A 17 LEU HD11 . 31024 1 95 . 1 . 1 17 17 LEU HD12 H 1 0.895 0.001 . . . 2 . . A 17 LEU HD12 . 31024 1 96 . 1 . 1 17 17 LEU HD13 H 1 0.895 0.001 . . . 2 . . A 17 LEU HD13 . 31024 1 97 . 1 . 1 17 17 LEU HD21 H 1 0.834 0.000 . . . 2 . . A 17 LEU HD21 . 31024 1 98 . 1 . 1 17 17 LEU HD22 H 1 0.834 0.000 . . . 2 . . A 17 LEU HD22 . 31024 1 99 . 1 . 1 17 17 LEU HD23 H 1 0.834 0.000 . . . 2 . . A 17 LEU HD23 . 31024 1 100 . 1 . 1 18 18 DBU H H 1 8.617 0.004 . . . 7 . . A 18 DBU H . 31024 1 101 . 1 . 1 18 18 DBU HB H 1 6.847 0.002 . . . 3 . . A 18 DBU HB . 31024 1 102 . 1 . 1 18 18 DBU HG1 H 1 1.654 0.001 . . . 5 . . A 18 DBU HG1 . 31024 1 103 . 1 . 1 18 18 DBU HG2 H 1 1.654 0.001 . . . 5 . . A 18 DBU HG2 . 31024 1 104 . 1 . 1 18 18 DBU HG3 H 1 1.654 0.001 . . . 5 . . A 18 DBU HG3 . 31024 1 105 . 1 . 1 19 19 DBU H H 1 8.725 0.000 . . . 1 . . A 19 DBU H . 31024 1 106 . 1 . 1 19 19 DBU HB H 1 6.409 0.000 . . . 1 . . A 19 DBU HB . 31024 1 107 . 1 . 1 19 19 DBU HG1 H 1 1.730 0.000 . . . 1 . . A 19 DBU HG1 . 31024 1 108 . 1 . 1 19 19 DBU HG2 H 1 1.730 0.000 . . . 1 . . A 19 DBU HG2 . 31024 1 109 . 1 . 1 19 19 DBU HG3 H 1 1.730 0.000 . . . 1 . . A 19 DBU HG3 . 31024 1 110 . 1 . 1 20 20 DBB HA H 1 4.946 0.002 . . . 3 . . A 20 DBB HA . 31024 1 111 . 1 . 1 20 20 DBB HB2 H 1 3.491 0.002 . . . 5 . . A 20 DBB HB2 . 31024 1 112 . 1 . 1 20 20 DBB HG1 H 1 1.240 0.002 . . . 3 . . A 20 DBB HG1 . 31024 1 113 . 1 . 1 20 20 DBB HG2 H 1 1.240 0.002 . . . 3 . . A 20 DBB HG2 . 31024 1 114 . 1 . 1 20 20 DBB HG3 H 1 1.240 0.002 . . . 3 . . A 20 DBB HG3 . 31024 1 115 . 1 . 1 21 21 PHE H H 1 7.897 0.002 . . . 6 . . A 21 PHE H . 31024 1 116 . 1 . 1 21 21 PHE HA H 1 4.214 0.003 . . . 7 . . A 21 PHE HA . 31024 1 117 . 1 . 1 21 21 PHE HB2 H 1 2.899 0.003 . . . 6 . . A 21 PHE HB2 . 31024 1 118 . 1 . 1 21 21 PHE HB3 H 1 3.260 0.002 . . . 6 . . A 21 PHE HB3 . 31024 1 119 . 1 . 1 21 21 PHE HD1 H 1 7.256 0.001 . . . 5 . . A 21 PHE HD1 . 31024 1 120 . 1 . 1 21 21 PHE HD2 H 1 7.256 0.001 . . . 5 . . A 21 PHE HD2 . 31024 1 121 . 1 . 1 21 21 PHE HE1 H 1 6.846 0.000 . . . 0 . . A 21 PHE HE1 . 31024 1 122 . 1 . 1 21 21 PHE HE2 H 1 6.846 0.000 . . . 0 . . A 21 PHE HE2 . 31024 1 123 . 1 . 1 22 22 CYS H H 1 8.206 0.004 . . . 8 . . A 22 CYS H . 31024 1 124 . 1 . 1 22 22 CYS HA H 1 4.633 0.002 . . . 4 . . A 22 CYS HA . 31024 1 125 . 1 . 1 22 22 CYS HB2 H 1 2.786 0.007 . . . 6 . . A 22 CYS HB2 . 31024 1 126 . 1 . 1 22 22 CYS HB3 H 1 3.176 0.004 . . . 6 . . A 22 CYS HB3 . 31024 1 127 . 1 . 1 23 23 CYS H H 1 7.580 0.001 . . . 8 . . A 23 CYS H . 31024 1 128 . 1 . 1 23 23 CYS HA H 1 4.207 0.005 . . . 6 . . A 23 CYS HA . 31024 1 129 . 1 . 1 23 23 CYS HB2 H 1 3.110 0.008 . . . 5 . . A 23 CYS HB2 . 31024 1 130 . 1 . 1 23 23 CYS HB3 H 1 3.230 0.005 . . . 5 . . A 23 CYS HB3 . 31024 1 131 . 1 . 1 24 24 DAL H H 1 8.763 0.002 . . . 8 . . A 24 DAL H . 31024 1 132 . 1 . 1 24 24 DAL HA H 1 4.822 0.001 . . . 3 . . A 24 DAL HA . 31024 1 133 . 1 . 1 24 24 DAL HB1 H 1 2.966 0.003 . . . 8 . . A 24 DAL HB1 . 31024 1 134 . 1 . 1 24 24 DAL HB2 H 1 2.966 0.003 . . . 8 . . A 24 DAL HB2 . 31024 1 135 . 1 . 1 25 25 VAL H H 1 7.775 0.001 . . . 8 . . A 25 VAL H . 31024 1 136 . 1 . 1 25 25 VAL HA H 1 3.746 0.001 . . . 3 . . A 25 VAL HA . 31024 1 137 . 1 . 1 25 25 VAL HB H 1 1.970 0.001 . . . 2 . . A 25 VAL HB . 31024 1 138 . 1 . 1 25 25 VAL HG11 H 1 0.882 0.002 . . . 3 . . A 25 VAL HG11 . 31024 1 139 . 1 . 1 25 25 VAL HG12 H 1 0.882 0.002 . . . 3 . . A 25 VAL HG12 . 31024 1 140 . 1 . 1 25 25 VAL HG13 H 1 0.882 0.002 . . . 3 . . A 25 VAL HG13 . 31024 1 141 . 1 . 1 25 25 VAL HG21 H 1 0.882 0.002 . . . 3 . . A 25 VAL HG21 . 31024 1 142 . 1 . 1 25 25 VAL HG22 H 1 0.882 0.002 . . . 3 . . A 25 VAL HG22 . 31024 1 143 . 1 . 1 25 25 VAL HG23 H 1 0.882 0.002 . . . 3 . . A 25 VAL HG23 . 31024 1 144 . 1 . 1 26 26 GLN H H 1 8.486 0.002 . . . 9 . . A 26 GLN H . 31024 1 145 . 1 . 1 26 26 GLN HA H 1 4.458 0.007 . . . 6 . . A 26 GLN HA . 31024 1 146 . 1 . 1 26 26 GLN HB2 H 1 1.794 0.002 . . . 2 . . A 26 GLN HB2 . 31024 1 147 . 1 . 1 26 26 GLN HB3 H 1 2.143 0.000 . . . 2 . . A 26 GLN HB3 . 31024 1 148 . 1 . 1 26 26 GLN HG2 H 1 2.200 0.001 . . . 2 . . A 26 GLN HG2 . 31024 1 149 . 1 . 1 26 26 GLN HG3 H 1 2.200 0.001 . . . 2 . . A 26 GLN HG3 . 31024 1 150 . 1 . 1 26 26 GLN HE21 H 1 7.049 0.000 . . . 1 . . A 26 GLN HE21 . 31024 1 151 . 1 . 1 26 26 GLN HE22 H 1 6.447 0.000 . . . 1 . . A 26 GLN HE22 . 31024 1 152 . 1 . 1 27 27 CYS H H 1 7.329 0.003 . . . 6 . . A 27 CYS H . 31024 1 153 . 1 . 1 27 27 CYS HA H 1 4.029 0.002 . . . 5 . . A 27 CYS HA . 31024 1 154 . 1 . 1 27 27 CYS HB2 H 1 2.766 0.002 . . . 5 . . A 27 CYS HB2 . 31024 1 155 . 1 . 1 27 27 CYS HB3 H 1 3.450 0.001 . . . 5 . . A 27 CYS HB3 . 31024 1 156 . 1 . 1 28 28 GLY H H 1 8.139 0.002 . . . 5 . . A 28 GLY H . 31024 1 157 . 1 . 1 28 28 GLY HA2 H 1 3.848 0.000 . . . 1 . . A 28 GLY HA2 . 31024 1 158 . 1 . 1 28 28 GLY HA3 H 1 3.848 0.000 . . . 1 . . A 28 GLY HA3 . 31024 1 stop_ save_