data_30630 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30630 _Entry.Title ; Solution structure of OlvA(BCS) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-07-09 _Entry.Accession_date 2019-07-09 _Entry.Last_release_date 2019-07-24 _Entry.Original_release_date 2019-07-24 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30630 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 J. Acedo J. Z. . . 30630 2 W. 'van der Donk' W. A. . . 30630 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Lanthipeptide . 30630 'RIBOSOMAL PROTEIN' . 30630 RiPPs . 30630 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30630 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 82 30630 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 . . 2019-10-14 . original BMRB . 30630 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6PQF . 30630 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30630 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; O-Methyltransferase-mediated Incorporation of a b-Amino Acid in Lanthipeptides ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 J. Acedo J. Z. . . 30630 1 2 W. 'van der Donk' W. A. . . 30630 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30630 _Assembly.ID 1 _Assembly.Name OlvA(BCS) _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 30630 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30630 _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 ; ACGXGXGCAKXCAASCAAS ; _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 19 _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 1616.841 _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 . ALA . 30630 1 2 . CYS . 30630 1 3 . GLY . 30630 1 4 . DBB . 30630 1 5 . GLY . 30630 1 6 . IAS . 30630 1 7 . GLY . 30630 1 8 . CYS . 30630 1 9 . ALA . 30630 1 10 . LYS . 30630 1 11 . DBB . 30630 1 12 . CYS . 30630 1 13 . ALA . 30630 1 14 . ALA . 30630 1 15 . SER . 30630 1 16 . CYS . 30630 1 17 . ALA . 30630 1 18 . ALA . 30630 1 19 . SER . 30630 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 . ALA 1 1 30630 1 . CYS 2 2 30630 1 . GLY 3 3 30630 1 . DBB 4 4 30630 1 . GLY 5 5 30630 1 . IAS 6 6 30630 1 . GLY 7 7 30630 1 . CYS 8 8 30630 1 . ALA 9 9 30630 1 . LYS 10 10 30630 1 . DBB 11 11 30630 1 . CYS 12 12 30630 1 . ALA 13 13 30630 1 . ALA 14 14 30630 1 . SER 15 15 30630 1 . CYS 16 16 30630 1 . ALA 17 17 30630 1 . ALA 18 18 30630 1 . SER 19 19 30630 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 30630 _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 . 47716 organism . 'Streptomyces olivaceus' 'Streptomyces olivaceus' . . Bacteria . Streptomyces olivaceus . . . . . . . . . . . . . 30630 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 30630 _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' . . 562 Escherichia coli . . . . . . . . . . 30630 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DBB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DBB _Chem_comp.Entry_ID 30630 _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 2015-02-19 _Chem_comp.Modified_date 2015-02-19 _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 . _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 30630 DBB CC[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.385 30630 DBB CC[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 30630 DBB CC[CH](N)C(O)=O SMILES CACTVS 3.385 30630 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 30630 DBB O=C(O)C(N)CC SMILES ACDLabs 12.01 30630 DBB QWCKQJZIFLGMSD-GSVOUGTGSA-N InChIKey InChI 1.03 30630 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 30630 DBB '(2R)-2-azanylbutanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 30630 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 no no . . . . 0.509 . -3.571 . 0.056 . 0.634 1.556 0.369 1 . 30630 DBB CA CA CA CA . C . . R 0 . . . 1 no no . . . . 1.376 . -4.454 . 0.879 . 0.310 0.125 0.428 2 . 30630 DBB C C C C . C . . N 0 . . . 1 no no . . . . 2.688 . -4.993 . 0.220 . -1.126 -0.083 0.022 3 . 30630 DBB O O O O . O . . N 0 . . . 1 no no . . . . 3.618 . -5.345 . 0.954 . -1.702 0.765 -0.617 4 . 30630 DBB CB CB CB CB . C . . N 0 . . . 1 no no . . . . 1.654 . -3.558 . 2.132 . 1.226 -0.645 -0.525 5 . 30630 DBB CG CG CG CG . C . . N 0 . . . 1 no no . . . . 0.409 . -3.428 . 3.048 . 2.674 -0.536 -0.041 6 . 30630 DBB OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 2.768 . -5.110 . -1.124 . -1.766 -1.210 0.371 7 . 30630 DBB H H H H . H . . N 0 . . . 1 no no . . . . -0.291 . -3.297 . 0.590 . 0.506 1.918 -0.564 8 . 30630 DBB H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 1.023 . -2.757 . -0.214 . 0.087 2.079 1.037 9 . 30630 DBB HA HA HA HA . H . . N 0 . . . 1 no no . . . . 0.785 . -5.321 . 1.210 . 0.456 -0.239 1.445 10 . 30630 DBB HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 no no . . . . 2.475 . -4.005 . 2.712 . 0.928 -1.693 -0.548 11 . 30630 DBB HB3 HB3 HB3 HB3 . H . . N 0 . . . 1 no no . . . . 1.949 . -2.555 . 1.791 . 1.146 -0.222 -1.527 12 . 30630 DBB HG1 HG1 HG1 HG1 . H . . N 0 . . . 1 no no . . . . 0.653 . -2.792 . 3.911 . 2.971 0.512 -0.018 13 . 30630 DBB HG2 HG2 HG2 HG2 . H . . N 0 . . . 1 no no . . . . -0.418 . -2.975 . 2.481 . 2.754 -0.959 0.961 14 . 30630 DBB HG3 HG3 HG3 HG3 . H . . N 0 . . . 1 no no . . . . 0.108 . -4.425 . 3.401 . 3.326 -1.085 -0.720 15 . 30630 DBB HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 3.609 . -5.484 . -1.360 . -2.686 -1.298 0.088 16 . 30630 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 no N 1 . 30630 DBB 2 . SING CA C no N 2 . 30630 DBB 3 . SING CA CB no N 3 . 30630 DBB 4 . DOUB C O no N 4 . 30630 DBB 5 . SING CB CG no N 5 . 30630 DBB 6 . SING C OXT no N 6 . 30630 DBB 7 . SING N H no N 7 . 30630 DBB 8 . SING N H1 no N 8 . 30630 DBB 9 . SING CA HA no N 9 . 30630 DBB 10 . SING CB HB2 no N 10 . 30630 DBB 11 . SING CB HB3 no N 11 . 30630 DBB 12 . SING CG HG1 no N 12 . 30630 DBB 13 . SING CG HG2 no N 13 . 30630 DBB 14 . SING CG HG3 no N 14 . 30630 DBB 15 . SING OXT HXT no N 15 . 30630 DBB stop_ save_ save_chem_comp_IAS _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_IAS _Chem_comp.Entry_ID 30630 _Chem_comp.ID IAS _Chem_comp.Provenance PDB _Chem_comp.Name 'BETA-L-ASPARTIC ACID' _Chem_comp.Type 'L-BETA-PEPTIDE, C-GAMMA LINKING' _Chem_comp.BMRB_code IAS _Chem_comp.PDB_code IAS _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code D _Chem_comp.Three_letter_code IAS _Chem_comp.Number_atoms_all 16 _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/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(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 . _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-aspartic acid' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H7 N O4' _Chem_comp.Formula_weight 133.103 _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 1DY5 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(C(C(=O)O)N)C(=O)O SMILES 'OpenEye OEToolkits' 1.7.2 30630 IAS C([C@@H](C(=O)O)N)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.2 30630 IAS CKLJMWTZIZZHCS-REOHCLBHSA-N InChIKey InChI 1.03 30630 IAS InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1 InChI InChI 1.03 30630 IAS N[C@@H](CC(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.370 30630 IAS N[CH](CC(O)=O)C(O)=O SMILES CACTVS 3.370 30630 IAS O=C(O)CC(N)C(=O)O SMILES ACDLabs 12.01 30630 IAS 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-azanylbutanedioic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.2 30630 IAS 'L-aspartic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 30630 IAS 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 no no . . . . 49.498 . 14.248 . 23.259 . -0.317 1.688 0.066 1 . 30630 IAS CA CA CA CA . C . . S 0 . . . 1 no no . . . . 48.105 . 13.864 . 23.263 . -0.470 0.286 -0.344 2 . 30630 IAS C C C C . C . . N 0 . . . 1 no no . . . . 47.850 . 12.569 . 22.473 . -1.868 -0.180 -0.029 3 . 30630 IAS O O O O . O . . N 0 . . . 1 no no . . . . 46.794 . 12.412 . 21.851 . -2.534 0.415 0.786 4 . 30630 IAS CB CB CB CB . C . . N 0 . . . 1 no no . . . . 47.150 . 14.974 . 22.822 . 0.539 -0.580 0.413 5 . 30630 IAS CG CG CG CG . C . . N 0 . . . 1 no no . . . . 47.091 . 16.074 . 23.866 . 1.938 -0.195 0.004 6 . 30630 IAS OD1 OD1 OD1 OD1 . O . . N 0 . . . 1 no no . . . . 46.958 . 15.838 . 25.075 . 2.109 0.681 -0.810 7 . 30630 IAS OXT OXT OXT OXT . O . . N 0 . . . 1 no no . . . . 48.735 . 11.735 . 22.529 . -2.374 -1.256 -0.652 8 . 30630 IAS H H H H . H . . N 0 . . . 1 no no . . . . 49.613 . 15.092 . 23.783 . -0.928 2.289 -0.467 9 . 30630 IAS H2 H2 H2 H2 . H . . N 0 . . . 1 no yes . . . . 50.045 . 13.521 . 23.674 . -0.478 1.795 1.056 10 . 30630 IAS HA HA HA HA . H . . N 0 . . . 1 no no . . . . 47.877 . 13.667 . 24.321 . -0.292 0.199 -1.416 11 . 30630 IAS HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 no no . . . . 47.506 . 15.399 . 21.872 . 0.419 -0.425 1.485 12 . 30630 IAS HB3 HB3 HB3 HB3 . H . . N 0 . . . 1 no no . . . . 46.144 . 14.551 . 22.688 . 0.367 -1.630 0.176 13 . 30630 IAS HXT HXT HXT HXT . H . . N 0 . . . 1 no no . . . . 48.481 . 10.969 . 22.028 . -3.275 -1.517 -0.416 14 . 30630 IAS OD2 OD2 OD2 OD2 . O . . N 0 . . . 1 no yes . . . . 47.169 . 17.491 . 23.691 . 2.992 -0.826 0.543 15 . 30630 IAS HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 no yes . . . . 47.101 . 17.919 . 24.536 . 3.869 -0.545 0.250 16 . 30630 IAS 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 . 30630 IAS 2 . SING N H no N 2 . 30630 IAS 3 . SING N H2 no N 3 . 30630 IAS 4 . SING CA C no N 4 . 30630 IAS 5 . SING CA CB no N 5 . 30630 IAS 6 . SING CA HA no N 6 . 30630 IAS 7 . DOUB C O no N 7 . 30630 IAS 8 . SING C OXT no N 8 . 30630 IAS 9 . SING CB CG no N 9 . 30630 IAS 10 . SING CB HB2 no N 10 . 30630 IAS 11 . SING CB HB3 no N 11 . 30630 IAS 12 . DOUB CG OD1 no N 12 . 30630 IAS 13 . SING OXT HXT no N 13 . 30630 IAS 14 . SING CG OD2 no N 14 . 30630 IAS 15 . SING OD2 HD2 no N 15 . 30630 IAS stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30630 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '2.5 mM NA OlvA(BCS), 30 mM NA sodium phosphate, 0.001 % NA DSS, 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 OlvA(BCS) 'natural abundance' 1 $assembly 1 $entity_1 . . 2.5 . . mM . . . . 30630 1 2 'sodium phosphate' 'natural abundance' . . . . . . 30 . . mM . . . . 30630 1 3 DSS 'natural abundance' . . . . . . 0.001 . . % . . . . 30630 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30630 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '2.5 mM NA OlvA(BCS), 30 mM NA sodium phosphate, 0.001 % NA DSS, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 OlvA(BCS) 'natural abundance' 1 $assembly 1 $entity_1 . . 2.5 . . mM . . . . 30630 2 2 'sodium phosphate' 'natural abundance' . . . . . . 30 . . mM . . . . 30630 2 3 DSS 'natural abundance' . . . . . . 0.001 . . % . . . . 30630 2 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 30630 _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' 30 . mM 30630 1 pH 5.8 . pH 30630 1 pressure 760 . mmHg 30630 1 temperature 288 . K 30630 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30630 _Software.ID 1 _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 P.' . . 30630 1 'Guntert, Mumenthaler and Wuthrich' . . 30630 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30630 1 . 'structure calculation' 30630 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30630 _Software.ID 2 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 30630 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30630 2 . 'peak picking' 30630 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30630 _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' . . 30630 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 30630 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30630 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 30630 _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 Varian INOVA . 750 . . . 30630 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 30630 _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 . . . . . . . . . . . . . . . . 30630 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30630 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30630 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30630 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 30630 _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 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . 30630 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 30630 _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 'The CB atoms of ALA residues 14 and 18 are connected to the sulfur atom of CYS residues.' _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' . . . 30630 1 2 '2D 1H-1H NOESY' . . . 30630 1 3 '2D 1H-1H TOCSY' . . . 30630 1 4 '2D 1H-1H NOESY' . . . 30630 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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 ALA HA H 1 4.3086 0.0000 . 1 . . . . A 1 ALA HA . 30630 1 2 . 1 1 1 1 ALA HB1 H 1 1.5676 0.0000 . 1 . . . . A 1 ALA HB1 . 30630 1 3 . 1 1 1 1 ALA HB2 H 1 1.5676 0.0000 . 1 . . . . A 1 ALA HB2 . 30630 1 4 . 1 1 1 1 ALA HB3 H 1 1.5676 0.0000 . 1 . . . . A 1 ALA HB3 . 30630 1 5 . 1 1 2 2 CYS HA H 1 4.9774 0.0000 . 1 . . . . A 2 CYS HA . 30630 1 6 . 1 1 2 2 CYS HB2 H 1 3.5808 0.0000 . 2 . . . . A 2 CYS HB2 . 30630 1 7 . 1 1 2 2 CYS HB3 H 1 3.0985 0.0000 . 2 . . . . A 2 CYS HB3 . 30630 1 8 . 1 1 3 3 GLY H H 1 8.7561 0.0000 . 1 . . . . A 3 GLY H . 30630 1 9 . 1 1 3 3 GLY HA2 H 1 3.9509 0.0000 . 2 . . . . A 3 GLY HA2 . 30630 1 10 . 1 1 3 3 GLY HA3 H 1 3.9514 0.0000 . 2 . . . . A 3 GLY HA3 . 30630 1 11 . 1 1 4 4 DBB H H 1 7.4919 0.0000 . 1 . . . . A 4 DBB H . 30630 1 12 . 1 1 4 4 DBB HA H 1 4.6570 0.0000 . 1 . . . . A 4 DBB HA . 30630 1 13 . 1 1 4 4 DBB HB2 H 1 3.7598 0.0000 . 1 . . . . A 4 DBB HB2 . 30630 1 14 . 1 1 4 4 DBB HG1 H 1 1.2893 0.0000 . 1 . . . . A 4 DBB HG1 . 30630 1 15 . 1 1 5 5 GLY H H 1 8.8116 0.0000 . 1 . . . . A 5 GLY H . 30630 1 16 . 1 1 5 5 GLY HA2 H 1 3.8438 0.0000 . 2 . . . . A 5 GLY HA2 . 30630 1 17 . 1 1 5 5 GLY HA3 H 1 4.2364 0.0000 . 2 . . . . A 5 GLY HA3 . 30630 1 18 . 1 1 6 6 IAS H H 1 7.6818 0.0000 . 1 . . . . A 6 IAS H . 30630 1 19 . 1 1 6 6 IAS HA H 1 4.5283 0.0000 . 1 . . . . A 6 IAS HA . 30630 1 20 . 1 1 6 6 IAS HB2 H 1 2.7581 0.0000 . 2 . . . . A 6 IAS HB2 . 30630 1 21 . 1 1 6 6 IAS HB3 H 1 2.7569 0.0000 . 2 . . . . A 6 IAS HB3 . 30630 1 22 . 1 1 7 7 GLY H H 1 8.2711 0.0000 . 1 . . . . A 7 GLY H . 30630 1 23 . 1 1 7 7 GLY HA2 H 1 3.9394 0.0000 . 2 . . . . A 7 GLY HA2 . 30630 1 24 . 1 1 7 7 GLY HA3 H 1 3.6890 0.0000 . 2 . . . . A 7 GLY HA3 . 30630 1 25 . 1 1 8 8 CYS H H 1 7.9433 0.0000 . 1 . . . . A 8 CYS H . 30630 1 26 . 1 1 8 8 CYS HA H 1 4.2874 0.0000 . 1 . . . . A 8 CYS HA . 30630 1 27 . 1 1 8 8 CYS HB2 H 1 2.9579 0.0000 . 2 . . . . A 8 CYS HB2 . 30630 1 28 . 1 1 8 8 CYS HB3 H 1 2.8816 0.0000 . 2 . . . . A 8 CYS HB3 . 30630 1 29 . 1 1 9 9 ALA H H 1 8.6281 0.0000 . 1 . . . . A 9 ALA H . 30630 1 30 . 1 1 9 9 ALA HA H 1 4.2648 0.0000 . 1 . . . . A 9 ALA HA . 30630 1 31 . 1 1 9 9 ALA HB1 H 1 1.3178 0.0000 . 1 . . . . A 9 ALA HB1 . 30630 1 32 . 1 1 9 9 ALA HB2 H 1 1.3178 0.0000 . 1 . . . . A 9 ALA HB2 . 30630 1 33 . 1 1 9 9 ALA HB3 H 1 1.3178 0.0000 . 1 . . . . A 9 ALA HB3 . 30630 1 34 . 1 1 10 10 LYS H H 1 8.5834 0.0000 . 1 . . . . A 10 LYS H . 30630 1 35 . 1 1 10 10 LYS HA H 1 4.5894 0.0000 . 1 . . . . A 10 LYS HA . 30630 1 36 . 1 1 10 10 LYS HB2 H 1 1.8216 0.0000 . 2 . . . . A 10 LYS HB2 . 30630 1 37 . 1 1 10 10 LYS HB3 H 1 1.8216 0.0000 . 2 . . . . A 10 LYS HB3 . 30630 1 38 . 1 1 10 10 LYS HG2 H 1 1.5315 0.0000 . 2 . . . . A 10 LYS HG2 . 30630 1 39 . 1 1 10 10 LYS HG3 H 1 1.5275 0.0000 . 2 . . . . A 10 LYS HG3 . 30630 1 40 . 1 1 10 10 LYS HD2 H 1 1.6936 0.0000 . 2 . . . . A 10 LYS HD2 . 30630 1 41 . 1 1 10 10 LYS HD3 H 1 1.6906 0.0000 . 2 . . . . A 10 LYS HD3 . 30630 1 42 . 1 1 10 10 LYS HE2 H 1 3.0198 0.0000 . 2 . . . . A 10 LYS HE2 . 30630 1 43 . 1 1 10 10 LYS HE3 H 1 3.0205 0.0000 . 2 . . . . A 10 LYS HE3 . 30630 1 44 . 1 1 11 11 DBB H H 1 8.4530 0.0000 . 1 . . . . A 11 DBB H . 30630 1 45 . 1 1 11 11 DBB HA H 1 4.8440 0.0000 . 1 . . . . A 11 DBB HA . 30630 1 46 . 1 1 11 11 DBB HB2 H 1 3.6230 0.0000 . 1 . . . . A 11 DBB HB2 . 30630 1 47 . 1 1 11 11 DBB HG1 H 1 1.2933 0.0000 . 1 . . . . A 11 DBB HG1 . 30630 1 48 . 1 1 12 12 CYS HA H 1 4.0425 0.0000 . 1 . . . . A 12 CYS HA . 30630 1 49 . 1 1 12 12 CYS HB2 H 1 2.8721 0.0000 . 2 . . . . A 12 CYS HB2 . 30630 1 50 . 1 1 12 12 CYS HB3 H 1 3.1253 0.0000 . 2 . . . . A 12 CYS HB3 . 30630 1 51 . 1 1 13 13 ALA H H 1 8.5341 0.0000 . 1 . . . . A 13 ALA H . 30630 1 52 . 1 1 13 13 ALA HA H 1 4.2466 0.0000 . 1 . . . . A 13 ALA HA . 30630 1 53 . 1 1 13 13 ALA HB1 H 1 1.3520 0.0000 . 1 . . . . A 13 ALA HB1 . 30630 1 54 . 1 1 13 13 ALA HB2 H 1 1.3520 0.0000 . 1 . . . . A 13 ALA HB2 . 30630 1 55 . 1 1 13 13 ALA HB3 H 1 1.3520 0.0000 . 1 . . . . A 13 ALA HB3 . 30630 1 56 . 1 1 14 14 ALA H H 1 8.0235 0.0000 . 1 . . . . A 14 ALA H . 30630 1 57 . 1 1 14 14 ALA HA H 1 4.4802 0.0000 . 1 . . . . A 14 ALA HA . 30630 1 58 . 1 1 14 14 ALA HB1 H 1 3.4106 0.0000 . 1 . . . . A 14 ALA HB1 . 30630 1 59 . 1 1 14 14 ALA HB2 H 1 3.1367 0.0000 . 1 . . . . A 14 ALA HB2 . 30630 1 60 . 1 1 14 14 ALA HB3 H 1 3.1367 0.0000 . 1 . . . . A 14 ALA HB3 . 30630 1 61 . 1 1 15 15 SER H H 1 8.4860 0.0000 . 1 . . . . A 15 SER H . 30630 1 62 . 1 1 15 15 SER HA H 1 4.3342 0.0000 . 1 . . . . A 15 SER HA . 30630 1 63 . 1 1 15 15 SER HB2 H 1 4.1431 0.0000 . 2 . . . . A 15 SER HB2 . 30630 1 64 . 1 1 15 15 SER HB3 H 1 3.9004 0.0000 . 2 . . . . A 15 SER HB3 . 30630 1 65 . 1 1 16 16 CYS H H 1 8.2100 0.0000 . 1 . . . . A 16 CYS H . 30630 1 66 . 1 1 16 16 CYS HA H 1 4.4372 0.0000 . 1 . . . . A 16 CYS HA . 30630 1 67 . 1 1 16 16 CYS HB2 H 1 2.2611 0.0000 . 2 . . . . A 16 CYS HB2 . 30630 1 68 . 1 1 16 16 CYS HB3 H 1 3.7104 0.0000 . 2 . . . . A 16 CYS HB3 . 30630 1 69 . 1 1 17 17 ALA H H 1 8.7704 0.0000 . 1 . . . . A 17 ALA H . 30630 1 70 . 1 1 17 17 ALA HA H 1 4.0630 0.0000 . 1 . . . . A 17 ALA HA . 30630 1 71 . 1 1 17 17 ALA HB1 H 1 1.4383 0.0000 . 1 . . . . A 17 ALA HB1 . 30630 1 72 . 1 1 17 17 ALA HB2 H 1 1.4383 0.0000 . 1 . . . . A 17 ALA HB2 . 30630 1 73 . 1 1 17 17 ALA HB3 H 1 1.4383 0.0000 . 1 . . . . A 17 ALA HB3 . 30630 1 74 . 1 1 18 18 ALA H H 1 7.9269 0.0000 . 1 . . . . A 18 ALA H . 30630 1 75 . 1 1 18 18 ALA HA H 1 4.6412 0.0000 . 1 . . . . A 18 ALA HA . 30630 1 76 . 1 1 18 18 ALA HB1 H 1 3.1551 0.0000 . 1 . . . . A 18 ALA HB1 . 30630 1 77 . 1 1 18 18 ALA HB2 H 1 3.0991 0.0000 . 1 . . . . A 18 ALA HB2 . 30630 1 78 . 1 1 18 18 ALA HB3 H 1 3.0991 0.0000 . 1 . . . . A 18 ALA HB3 . 30630 1 79 . 1 1 19 19 SER H H 1 8.1477 0.0000 . 1 . . . . A 19 SER H . 30630 1 80 . 1 1 19 19 SER HA H 1 4.2714 0.0000 . 1 . . . . A 19 SER HA . 30630 1 81 . 1 1 19 19 SER HB2 H 1 3.8444 0.0000 . 2 . . . . A 19 SER HB2 . 30630 1 82 . 1 1 19 19 SER HB3 H 1 3.8469 0.0000 . 2 . . . . A 19 SER HB3 . 30630 1 stop_ save_