data_30718 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30718 _Entry.Title ; Solution NMR of Prochlorosin 2.8 produced by Prochlorococcus MIT 9313 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-01-24 _Entry.Accession_date 2020-01-24 _Entry.Last_release_date 2020-01-24 _Entry.Original_release_date 2020-01-24 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30718 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 S. Bobeica S. C. . . 30718 2 J. Acedo J. Z. . . 30718 3 W. 'van der Donk' W. A. . . 30718 4 L. Zhu L. . . . 30718 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID RiPP . 30718 'UNKNOWN FUNCTION' . 30718 'cyclic peptide' . 30718 lanthipeptide . 30718 'posttranslational modification' . 30718 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30718 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 41 30718 '15N chemical shifts' 15 30718 '1H chemical shifts' 103 30718 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2020-07-05 . original BMRB . 30718 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6VLJ . 30718 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30718 _Citation.ID 1 _Citation.Name . _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 22574919 _Citation.DOI 10.1021/bi300255s _Citation.Full_citation . _Citation.Title ; Structural characterization of four prochlorosins: a novel class of lantipeptides produced by planktonic marine cyanobacteria. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 51 _Citation.Journal_issue 21 _Citation.Journal_ASTM BICHAW _Citation.Journal_ISSN 0006-2960 _Citation.Journal_CSD 0033 _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 4271 _Citation.Page_last 4279 _Citation.Year 2012 _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 W. Tang W. . . . 30718 1 2 W. 'van der Donk' W. A. . . 30718 1 stop_ save_ save_citation_2 _Citation.Sf_category citations _Citation.Sf_framecode citation_2 _Citation.Entry_ID 30718 _Citation.ID 2 _Citation.Name . _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 20479271 _Citation.DOI 10.1073/pnas.0913677107 _Citation.Full_citation . _Citation.Title ; Catalytic promiscuity in the biosynthesis of cyclic peptide secondary metabolites in planktonic marine cyanobacteria. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Proc.Natl.Acad.Sci.USA _Citation.Journal_name_full . _Citation.Journal_volume 107 _Citation.Journal_issue 23 _Citation.Journal_ASTM PNASA6 _Citation.Journal_ISSN 1091-6490 _Citation.Journal_CSD 0040 _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 10430 _Citation.Page_last 10435 _Citation.Year 2010 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 B. Li B. . . . 30718 2 2 D. Sher D. . . . 30718 2 3 L. Kelly L. . . . 30718 2 4 Y. Shi Y. . . . 30718 2 5 K. Huang K. . . . 30718 2 6 P. Knerr P. J. . . 30718 2 7 I. Joewono I. . . . 30718 2 8 D. Rusch D. . . . 30718 2 9 S. Chisholm S. W. . . 30718 2 10 W. 'van der Donk' W. A. . . 30718 2 stop_ save_ save_citation_3 _Citation.Sf_category citations _Citation.Sf_framecode citation_3 _Citation.Entry_ID 30718 _Citation.ID 3 _Citation.Name . _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 28630351 _Citation.DOI 10.1073/pnas.1700990114 _Citation.Full_citation . _Citation.Title ; Evolutionary radiation of lanthipeptides in marine cyanobacteria. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full . _Citation.Journal_volume 114 _Citation.Journal_issue 27 _Citation.Journal_ASTM PNASA6 _Citation.Journal_ISSN 1091-6490 _Citation.Journal_CSD 0040 _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 E5424 _Citation.Page_last E5433 _Citation.Year 2017 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 A. Cubillos-Ruiz A. . . . 30718 3 2 J. Berta-Thompson J. W. . . 30718 3 3 J. Becker J. W. . . 30718 3 4 W. 'van der Donk' W. A. . . 30718 3 5 S. Chisholm S. W. . . 30718 3 stop_ save_ save_citation_4 _Citation.Sf_category citations _Citation.Sf_framecode citation_4 _Citation.Entry_ID 30718 _Citation.ID 4 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Solution NMR of Prochlorosin 2.8 produced by Prochlorococcus MIT 9313 ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'to be published' _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 S. Bobeica S. C. . . 30718 4 2 J. Acedo J. Z. . . 30718 4 3 W. 'van der Donk' W. A. . . 30718 4 4 L. Zhu L. . . . 30718 4 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30718 _Assembly.ID 1 _Assembly.Name 'Prochlorosin 2.8' _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 . . . . . . 30718 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30718 _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 ; AACHNHAPXMPPXYWEGEC ; _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 'not reported' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2057.289 _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 . 30718 1 2 . ALA . 30718 1 3 . CYS . 30718 1 4 . HIS . 30718 1 5 . ASN . 30718 1 6 . HIS . 30718 1 7 . ALA . 30718 1 8 . PRO . 30718 1 9 . DAL . 30718 1 10 . MET . 30718 1 11 . PRO . 30718 1 12 . PRO . 30718 1 13 . DAL . 30718 1 14 . TYR . 30718 1 15 . TRP . 30718 1 16 . GLU . 30718 1 17 . GLY . 30718 1 18 . GLU . 30718 1 19 . CYS . 30718 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 30718 1 . ALA 2 2 30718 1 . CYS 3 3 30718 1 . HIS 4 4 30718 1 . ASN 5 5 30718 1 . HIS 6 6 30718 1 . ALA 7 7 30718 1 . PRO 8 8 30718 1 . DAL 9 9 30718 1 . MET 10 10 30718 1 . PRO 11 11 30718 1 . PRO 12 12 30718 1 . DAL 13 13 30718 1 . TYR 14 14 30718 1 . TRP 15 15 30718 1 . GLU 16 16 30718 1 . GLY 17 17 30718 1 . GLU 18 18 30718 1 . CYS 19 19 30718 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 30718 _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 . 74547 organism . 'Prochlorococcus marinus str. MIT 9313' 'Prochlorococcus marinus' . . Bacteria . Prochlorococcus marinus . . . . . . . . . . . . . 30718 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 30718 _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' . 'N-terminally His-tagged peptide obtained by co-expression with untagged ProcM' 562 Escherichia coli . . . . . . pRSFDuet-1 . . . 30718 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 30718 _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 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 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 . _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 30718 DAL C[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 30718 DAL C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30718 DAL C[CH](N)C(O)=O SMILES CACTVS 3.341 30718 DAL InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 InChI InChI 1.03 30718 DAL O=C(O)C(N)C SMILES ACDLabs 10.04 30718 DAL QNAYBMKLOCPYGJ-UWTATZPHSA-N InChIKey InChI 1.03 30718 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 30718 DAL D-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 30718 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 no no . . . . 17.005 . 31.325 . 27.552 . -1.564 -0.992 0.101 1 . 30718 DAL CA CA CA CA . C . . R 0 . . . 1 no no . . . . 17.495 . 30.650 . 26.346 . -0.724 0.176 0.402 2 . 30718 DAL CB CB CB CB . C . . N 0 . . . 1 no no . . . . 16.859 . 31.287 . 25.124 . -1.205 1.374 -0.420 3 . 30718 DAL C C C C . C . . N 0 . . . 1 no no . . . . 17.165 . 29.151 . 26.377 . 0.709 -0.132 0.051 4 . 30718 DAL O O O O . O . . N 0 . . . 1 no no . . . . 16.244 . 28.758 . 27.139 . 1.001 -1.213 -0.403 5 . 30718 DAL OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 17.840 . 28.394 . 25.631 . 1.660 0.795 0.243 6 . 30718 DAL H H H H . H . . N 0 . . . 1 no no . . . . 16.893 . 30.656 . 28.287 . -1.281 -1.723 0.736 7 . 30718 DAL H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 17.663 . 32.023 . 27.834 . -2.509 -0.741 0.351 8 . 30718 DAL HA HA HA HA . H . . N 0 . . . 1 no no . . . . 18.589 . 30.759 . 26.304 . -0.796 0.411 1.464 9 . 30718 DAL HB1 HB1 HB1 1HB . H . . N 0 . . . 1 no no . . . . 16.705 . 32.361 . 25.308 . -1.133 1.139 -1.481 10 . 30718 DAL HB2 HB2 HB2 2HB . H . . N 0 . . . 1 no no . . . . 17.521 . 31.155 . 24.255 . -2.241 1.597 -0.166 11 . 30718 DAL HB3 HB3 HB3 3HB . H . . N 0 . . . 1 no no . . . . 15.890 . 30.807 . 24.923 . -0.582 2.240 -0.197 12 . 30718 DAL HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 17.544 . 27.498 . 25.738 . 2.580 0.598 0.018 13 . 30718 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 no N 1 . 30718 DAL 2 . SING N H no N 2 . 30718 DAL 3 . SING N H2 no N 3 . 30718 DAL 4 . SING CA CB no N 4 . 30718 DAL 5 . SING CA C no N 5 . 30718 DAL 6 . SING CA HA no N 6 . 30718 DAL 7 . SING CB HB1 no N 7 . 30718 DAL 8 . SING CB HB2 no N 8 . 30718 DAL 9 . SING CB HB3 no N 9 . 30718 DAL 10 . DOUB C O no N 10 . 30718 DAL 11 . SING C OXT no N 11 . 30718 DAL 12 . SING OXT HXT no N 12 . 30718 DAL stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30718 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '33 mM Prochlorosin 2.8, 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 'Prochlorosin 2.8' 'natural abundance' 1 $assembly 1 $entity_1 . . 33 . . mM 0.3 . . . 30718 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30718 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '33 mM Prochlorosin 2.8, 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 'Prochlorosin 2.8' 'natural abundance' 1 $assembly 1 $entity_1 . . 33 . . mM 0.3 . . . 30718 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 30718 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '33 mM Prochlorosin 2.8, 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 'Prochlorosin 2.8' 'natural abundance' 1 $assembly 1 $entity_1 . . 33 . . mM 0.3 . . . 30718 3 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 30718 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.0 0.1 pH 30718 1 pressure 1 0 atm 30718 1 temperature 298 0.1 K 30718 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 30718 _Sample_condition_list.ID 2 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.0 0.1 pH 30718 2 pressure 1 0 atm 30718 2 temperature 298 0.1 K 30718 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 30718 _Sample_condition_list.ID 3 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.0 0.1 pH 30718 3 pressure 1 0 atm 30718 3 temperature 310 0.1 K 30718 3 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30718 _Software.ID 1 _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' . . 30718 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 30718 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30718 _Software.ID 2 _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 . . 30718 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30718 2 . 'peak picking' 30718 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30718 _Software.ID 3 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version 2.51 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30718 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30718 3 . 'structure calculation' 30718 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 30718 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _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 30718 _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 . . . 30718 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 30718 _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 . . . . . . . . . . . . . . . . 30718 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30718 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30718 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30718 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30718 1 6 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30718 1 7 '2D 1H-1H TOCSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30718 1 8 '2D 1H-1H NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30718 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 30718 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 30718 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30718 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30718 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 30718 _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.01 _Assigned_chem_shift_list.Chem_shift_15N_err 0.01 _Assigned_chem_shift_list.Chem_shift_31P_err 0 _Assigned_chem_shift_list.Chem_shift_2H_err 0 _Assigned_chem_shift_list.Chem_shift_19F_err 0 _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 30718 1 2 '2D 1H-1H NOESY' . . . 30718 1 3 '2D 1H-1H TOCSY' . . . 30718 1 4 '2D 1H-1H NOESY' . . . 30718 1 5 '2D 1H-13C HSQC' . . . 30718 1 6 '2D 1H-15N HSQC' . . . 30718 1 7 '2D 1H-1H TOCSY' . . . 30718 1 8 '2D 1H-1H NOESY' . . . 30718 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 ALA HA H 1 4.208 0.000 . 1 . . . . A 1 ALA HA . 30718 1 2 . 1 . 1 1 1 ALA HB1 H 1 1.640 0.004 . 1 . . . . A 1 ALA HB1 . 30718 1 3 . 1 . 1 1 1 ALA HB2 H 1 1.640 0.004 . 1 . . . . A 1 ALA HB2 . 30718 1 4 . 1 . 1 1 1 ALA HB3 H 1 1.640 0.004 . 1 . . . . A 1 ALA HB3 . 30718 1 5 . 1 . 1 1 1 ALA CA C 13 51.870 0.000 . 1 . . . . A 1 ALA CA . 30718 1 6 . 1 . 1 1 1 ALA CB C 13 19.570 0.000 . 1 . . . . A 1 ALA CB . 30718 1 7 . 1 . 1 2 2 ALA H H 1 8.687 0.003 . 1 . . . . A 2 ALA H . 30718 1 8 . 1 . 1 2 2 ALA HA H 1 4.423 0.006 . 1 . . . . A 2 ALA HA . 30718 1 9 . 1 . 1 2 2 ALA HB1 H 1 1.426 0.005 . 1 . . . . A 2 ALA HB1 . 30718 1 10 . 1 . 1 2 2 ALA HB2 H 1 1.426 0.005 . 1 . . . . A 2 ALA HB2 . 30718 1 11 . 1 . 1 2 2 ALA HB3 H 1 1.426 0.005 . 1 . . . . A 2 ALA HB3 . 30718 1 12 . 1 . 1 2 2 ALA CA C 13 52.091 0.000 . 1 . . . . A 2 ALA CA . 30718 1 13 . 1 . 1 2 2 ALA CB C 13 19.579 0.000 . 1 . . . . A 2 ALA CB . 30718 1 14 . 1 . 1 2 2 ALA N N 15 123.244 0.000 . 1 . . . . A 2 ALA N . 30718 1 15 . 1 . 1 3 3 CYS H H 1 8.619 0.004 . 1 . . . . A 3 CYS H . 30718 1 16 . 1 . 1 3 3 CYS HA H 1 4.596 0.004 . 1 . . . . A 3 CYS HA . 30718 1 17 . 1 . 1 3 3 CYS HB2 H 1 2.928 0.010 . 2 . . . . A 3 CYS HB2 . 30718 1 18 . 1 . 1 3 3 CYS HB3 H 1 3.179 0.016 . 2 . . . . A 3 CYS HB3 . 30718 1 19 . 1 . 1 3 3 CYS CA C 13 55.799 0.000 . 1 . . . . A 3 CYS CA . 30718 1 20 . 1 . 1 3 3 CYS CB C 13 35.954 0.000 . 1 . . . . A 3 CYS CB . 30718 1 21 . 1 . 1 3 3 CYS N N 15 119.800 0.000 . 1 . . . . A 3 CYS N . 30718 1 22 . 1 . 1 4 4 HIS H H 1 9.234 0.003 . 1 . . . . A 4 HIS H . 30718 1 23 . 1 . 1 4 4 HIS HA H 1 4.805 0.123 . 1 . . . . A 4 HIS HA . 30718 1 24 . 1 . 1 4 4 HIS HB2 H 1 3.202 0.097 . 2 . . . . A 4 HIS HB2 . 30718 1 25 . 1 . 1 4 4 HIS HB3 H 1 3.445 0.084 . 2 . . . . A 4 HIS HB3 . 30718 1 26 . 1 . 1 4 4 HIS HD2 H 1 7.303 0.148 . 4 . . . . A 4 HIS HD2 . 30718 1 27 . 1 . 1 4 4 HIS HE1 H 1 6.873 0.000 . 4 . . . . A 4 HIS HE1 . 30718 1 28 . 1 . 1 4 4 HIS CB C 13 28.919 0.012 . 1 . . . . A 4 HIS CB . 30718 1 29 . 1 . 1 4 4 HIS N N 15 124.067 0.000 . 1 . . . . A 4 HIS N . 30718 1 30 . 1 . 1 5 5 ASN H H 1 8.171 0.002 . 1 . . . . A 5 ASN H . 30718 1 31 . 1 . 1 5 5 ASN HA H 1 4.833 0.003 . 1 . . . . A 5 ASN HA . 30718 1 32 . 1 . 1 5 5 ASN CB C 13 39.305 0.000 . 1 . . . . A 5 ASN CB . 30718 1 33 . 1 . 1 5 5 ASN N N 15 118.452 0.000 . 1 . . . . A 5 ASN N . 30718 1 34 . 1 . 1 6 6 HIS H H 1 8.408 0.003 . 1 . . . . A 6 HIS H . 30718 1 35 . 1 . 1 6 6 HIS HA H 1 4.627 0.002 . 1 . . . . A 6 HIS HA . 30718 1 36 . 1 . 1 6 6 HIS HB2 H 1 3.329 0.004 . 2 . . . . A 6 HIS HB2 . 30718 1 37 . 1 . 1 6 6 HIS HB3 H 1 3.329 0.004 . 2 . . . . A 6 HIS HB3 . 30718 1 38 . 1 . 1 6 6 HIS HD2 H 1 7.434 0.031 . 4 . . . . A 6 HIS HD2 . 30718 1 39 . 1 . 1 6 6 HIS HE1 H 1 7.338 0.000 . 4 . . . . A 6 HIS HE1 . 30718 1 40 . 1 . 1 6 6 HIS N N 15 117.408 0.000 . 1 . . . . A 6 HIS N . 30718 1 41 . 1 . 1 7 7 ALA H H 1 8.656 0.002 . 1 . . . . A 7 ALA H . 30718 1 42 . 1 . 1 7 7 ALA HA H 1 4.438 0.011 . 1 . . . . A 7 ALA HA . 30718 1 43 . 1 . 1 7 7 ALA HB1 H 1 1.444 0.004 . 1 . . . . A 7 ALA HB1 . 30718 1 44 . 1 . 1 7 7 ALA HB2 H 1 1.444 0.004 . 1 . . . . A 7 ALA HB2 . 30718 1 45 . 1 . 1 7 7 ALA HB3 H 1 1.444 0.004 . 1 . . . . A 7 ALA HB3 . 30718 1 46 . 1 . 1 7 7 ALA CA C 13 52.534 0.000 . 1 . . . . A 7 ALA CA . 30718 1 47 . 1 . 1 7 7 ALA CB C 13 17.946 0.000 . 1 . . . . A 7 ALA CB . 30718 1 48 . 1 . 1 7 7 ALA N N 15 126.677 0.000 . 1 . . . . A 7 ALA N . 30718 1 49 . 1 . 1 8 8 PRO HA H 1 4.723 0.001 . 1 . . . . A 8 PRO HA . 30718 1 50 . 1 . 1 8 8 PRO HB3 H 1 2.406 0.000 . 2 . . . . A 8 PRO HB3 . 30718 1 51 . 1 . 1 8 8 PRO HG2 H 1 1.833 0.005 . 2 . . . . A 8 PRO HG2 . 30718 1 52 . 1 . 1 8 8 PRO HG3 H 1 2.066 0.002 . 2 . . . . A 8 PRO HG3 . 30718 1 53 . 1 . 1 8 8 PRO HD2 H 1 3.636 0.002 . 2 . . . . A 8 PRO HD2 . 30718 1 54 . 1 . 1 8 8 PRO HD3 H 1 3.724 0.029 . 2 . . . . A 8 PRO HD3 . 30718 1 55 . 1 . 1 8 8 PRO CA C 13 64.060 0.000 . 1 . . . . A 8 PRO CA . 30718 1 56 . 1 . 1 8 8 PRO CG C 13 24.794 0.001 . 1 . . . . A 8 PRO CG . 30718 1 57 . 1 . 1 8 8 PRO CD C 13 50.544 0.032 . 1 . . . . A 8 PRO CD . 30718 1 58 . 1 . 1 9 9 DAL H H 1 8.377 0.002 . 1 . . . . A 9 DAL H . 30718 1 59 . 1 . 1 9 9 DAL N N 15 122.662 0.000 . 1 . . . . A 9 DAL N . 30718 1 60 . 1 . 1 9 9 DAL HA H 1 4.851 0.002 . 1 . . . . A 9 DAL HA . 30718 1 61 . 1 . 1 9 9 DAL HB1 H 1 3.105 0.062 . 2 . . . . A 9 DAL HB1 . 30718 1 62 . 1 . 1 9 9 DAL HB2 H 1 2.909 0.005 . 2 . . . . A 9 DAL HB2 . 30718 1 63 . 1 . 1 10 10 MET H H 1 8.622 0.003 . 1 . . . . A 10 MET H . 30718 1 64 . 1 . 1 10 10 MET HA H 1 4.853 0.031 . 1 . . . . A 10 MET HA . 30718 1 65 . 1 . 1 10 10 MET HB2 H 1 1.917 0.018 . 2 . . . . A 10 MET HB2 . 30718 1 66 . 1 . 1 10 10 MET HB3 H 1 1.917 0.018 . 2 . . . . A 10 MET HB3 . 30718 1 67 . 1 . 1 10 10 MET HG2 H 1 2.442 0.017 . 2 . . . . A 10 MET HG2 . 30718 1 68 . 1 . 1 10 10 MET HG3 H 1 2.531 0.024 . 2 . . . . A 10 MET HG3 . 30718 1 69 . 1 . 1 10 10 MET CA C 13 55.704 0.000 . 1 . . . . A 10 MET CA . 30718 1 70 . 1 . 1 10 10 MET CB C 13 32.605 0.000 . 1 . . . . A 10 MET CB . 30718 1 71 . 1 . 1 10 10 MET CG C 13 32.541 0.000 . 1 . . . . A 10 MET CG . 30718 1 72 . 1 . 1 10 10 MET N N 15 123.899 0.000 . 1 . . . . A 10 MET N . 30718 1 73 . 1 . 1 11 11 PRO HA H 1 4.778 0.008 . 1 . . . . A 11 PRO HA . 30718 1 74 . 1 . 1 11 11 PRO HB2 H 1 1.988 0.008 . 2 . . . . A 11 PRO HB2 . 30718 1 75 . 1 . 1 11 11 PRO HB3 H 1 2.433 0.004 . 2 . . . . A 11 PRO HB3 . 30718 1 76 . 1 . 1 11 11 PRO HG2 H 1 2.064 0.005 . 2 . . . . A 11 PRO HG2 . 30718 1 77 . 1 . 1 11 11 PRO HG3 H 1 2.064 0.005 . 2 . . . . A 11 PRO HG3 . 30718 1 78 . 1 . 1 11 11 PRO HD2 H 1 3.503 0.005 . 2 . . . . A 11 PRO HD2 . 30718 1 79 . 1 . 1 11 11 PRO HD3 H 1 3.847 0.003 . 2 . . . . A 11 PRO HD3 . 30718 1 80 . 1 . 1 11 11 PRO CA C 13 61.904 0.000 . 1 . . . . A 11 PRO CA . 30718 1 81 . 1 . 1 11 11 PRO CB C 13 31.069 0.001 . 1 . . . . A 11 PRO CB . 30718 1 82 . 1 . 1 11 11 PRO CD C 13 50.826 0.006 . 1 . . . . A 11 PRO CD . 30718 1 83 . 1 . 1 12 12 PRO HA H 1 4.541 0.003 . 1 . . . . A 12 PRO HA . 30718 1 84 . 1 . 1 12 12 PRO HB2 H 1 2.044 0.006 . 2 . . . . A 12 PRO HB2 . 30718 1 85 . 1 . 1 12 12 PRO HB3 H 1 2.434 0.007 . 2 . . . . A 12 PRO HB3 . 30718 1 86 . 1 . 1 12 12 PRO HG2 H 1 2.156 0.005 . 2 . . . . A 12 PRO HG2 . 30718 1 87 . 1 . 1 12 12 PRO HG3 H 1 2.211 0.004 . 2 . . . . A 12 PRO HG3 . 30718 1 88 . 1 . 1 12 12 PRO HD2 H 1 3.744 0.004 . 2 . . . . A 12 PRO HD2 . 30718 1 89 . 1 . 1 12 12 PRO HD3 H 1 3.918 0.003 . 2 . . . . A 12 PRO HD3 . 30718 1 90 . 1 . 1 12 12 PRO CA C 13 63.900 0.000 . 1 . . . . A 12 PRO CA . 30718 1 91 . 1 . 1 12 12 PRO CB C 13 32.244 0.016 . 1 . . . . A 12 PRO CB . 30718 1 92 . 1 . 1 12 12 PRO CG C 13 27.931 0.004 . 1 . . . . A 12 PRO CG . 30718 1 93 . 1 . 1 12 12 PRO CD C 13 50.782 0.017 . 1 . . . . A 12 PRO CD . 30718 1 94 . 1 . 1 13 13 DAL H H 1 8.512 0.003 . 1 . . . . A 13 DAL H . 30718 1 95 . 1 . 1 13 13 DAL N N 15 118.659 0.000 . 1 . . . . A 13 DAL N . 30718 1 96 . 1 . 1 13 13 DAL HA H 1 4.594 0.008 . 1 . . . . A 13 DAL HA . 30718 1 97 . 1 . 1 13 13 DAL HB1 H 1 3.072 0.005 . 2 . . . . A 13 DAL HB1 . 30718 1 98 . 1 . 1 13 13 DAL HB2 H 1 2.989 0.003 . 2 . . . . A 13 DAL HB2 . 30718 1 99 . 1 . 1 14 14 TYR H H 1 8.128 0.004 . 1 . . . . A 14 TYR H . 30718 1 100 . 1 . 1 14 14 TYR HA H 1 4.350 0.011 . 1 . . . . A 14 TYR HA . 30718 1 101 . 1 . 1 14 14 TYR HB2 H 1 2.915 0.012 . 2 . . . . A 14 TYR HB2 . 30718 1 102 . 1 . 1 14 14 TYR HB3 H 1 3.065 0.003 . 2 . . . . A 14 TYR HB3 . 30718 1 103 . 1 . 1 14 14 TYR HD1 H 1 6.803 0.005 . 3 . . . . A 14 TYR HD1 . 30718 1 104 . 1 . 1 14 14 TYR HD2 H 1 6.803 0.005 . 3 . . . . A 14 TYR HD2 . 30718 1 105 . 1 . 1 14 14 TYR HE1 H 1 6.723 0.009 . 3 . . . . A 14 TYR HE1 . 30718 1 106 . 1 . 1 14 14 TYR HE2 H 1 6.723 0.009 . 3 . . . . A 14 TYR HE2 . 30718 1 107 . 1 . 1 14 14 TYR CD1 C 13 133.421 0.000 . 1 . . . . A 14 TYR CD1 . 30718 1 108 . 1 . 1 14 14 TYR CD2 C 13 133.421 0.000 . 1 . . . . A 14 TYR CD2 . 30718 1 109 . 1 . 1 14 14 TYR CE1 C 13 118.405 0.000 . 1 . . . . A 14 TYR CE1 . 30718 1 110 . 1 . 1 14 14 TYR CE2 C 13 118.405 0.000 . 1 . . . . A 14 TYR CE2 . 30718 1 111 . 1 . 1 14 14 TYR N N 15 120.800 0.000 . 1 . . . . A 14 TYR N . 30718 1 112 . 1 . 1 15 15 TRP H H 1 7.938 0.003 . 1 . . . . A 15 TRP H . 30718 1 113 . 1 . 1 15 15 TRP HA H 1 4.717 0.003 . 1 . . . . A 15 TRP HA . 30718 1 114 . 1 . 1 15 15 TRP HB2 H 1 3.329 0.006 . 2 . . . . A 15 TRP HB2 . 30718 1 115 . 1 . 1 15 15 TRP HB3 H 1 3.329 0.006 . 2 . . . . A 15 TRP HB3 . 30718 1 116 . 1 . 1 15 15 TRP HD1 H 1 7.375 0.006 . 1 . . . . A 15 TRP HD1 . 30718 1 117 . 1 . 1 15 15 TRP HE1 H 1 10.265 0.007 . 1 . . . . A 15 TRP HE1 . 30718 1 118 . 1 . 1 15 15 TRP HE3 H 1 7.730 0.006 . 1 . . . . A 15 TRP HE3 . 30718 1 119 . 1 . 1 15 15 TRP HZ2 H 1 7.593 0.005 . 1 . . . . A 15 TRP HZ2 . 30718 1 120 . 1 . 1 15 15 TRP HZ3 H 1 7.267 0.003 . 1 . . . . A 15 TRP HZ3 . 30718 1 121 . 1 . 1 15 15 TRP HH2 H 1 7.366 0.025 . 1 . . . . A 15 TRP HH2 . 30718 1 122 . 1 . 1 15 15 TRP CA C 13 57.430 0.000 . 1 . . . . A 15 TRP CA . 30718 1 123 . 1 . 1 15 15 TRP CB C 13 29.141 0.000 . 1 . . . . A 15 TRP CB . 30718 1 124 . 1 . 1 15 15 TRP CD1 C 13 127.456 0.000 . 1 . . . . A 15 TRP CD1 . 30718 1 125 . 1 . 1 15 15 TRP CE3 C 13 121.417 0.000 . 1 . . . . A 15 TRP CE3 . 30718 1 126 . 1 . 1 15 15 TRP CZ2 C 13 115.030 0.000 . 1 . . . . A 15 TRP CZ2 . 30718 1 127 . 1 . 1 15 15 TRP CZ3 C 13 122.517 0.000 . 1 . . . . A 15 TRP CZ3 . 30718 1 128 . 1 . 1 15 15 TRP CH2 C 13 125.129 0.000 . 1 . . . . A 15 TRP CH2 . 30718 1 129 . 1 . 1 15 15 TRP N N 15 118.945 0.000 . 1 . . . . A 15 TRP N . 30718 1 130 . 1 . 1 15 15 TRP NE1 N 15 129.363 0.000 . 1 . . . . A 15 TRP NE1 . 30718 1 131 . 1 . 1 16 16 GLU H H 1 8.147 0.005 . 1 . . . . A 16 GLU H . 30718 1 132 . 1 . 1 16 16 GLU HA H 1 4.196 0.003 . 1 . . . . A 16 GLU HA . 30718 1 133 . 1 . 1 16 16 GLU HB2 H 1 1.967 0.007 . 2 . . . . A 16 GLU HB2 . 30718 1 134 . 1 . 1 16 16 GLU HB3 H 1 2.067 0.004 . 2 . . . . A 16 GLU HB3 . 30718 1 135 . 1 . 1 16 16 GLU HG2 H 1 2.199 0.014 . 2 . . . . A 16 GLU HG2 . 30718 1 136 . 1 . 1 16 16 GLU HG3 H 1 2.256 0.005 . 2 . . . . A 16 GLU HG3 . 30718 1 137 . 1 . 1 16 16 GLU CA C 13 57.126 0.000 . 1 . . . . A 16 GLU CA . 30718 1 138 . 1 . 1 16 16 GLU CB C 13 32.683 0.000 . 1 . . . . A 16 GLU CB . 30718 1 139 . 1 . 1 16 16 GLU CG C 13 32.689 0.007 . 1 . . . . A 16 GLU CG . 30718 1 140 . 1 . 1 16 16 GLU N N 15 120.687 0.000 . 1 . . . . A 16 GLU N . 30718 1 141 . 1 . 1 17 17 GLY H H 1 8.332 0.005 . 1 . . . . A 17 GLY H . 30718 1 142 . 1 . 1 17 17 GLY HA2 H 1 3.923 0.009 . 2 . . . . A 17 GLY HA2 . 30718 1 143 . 1 . 1 17 17 GLY HA3 H 1 4.134 0.006 . 2 . . . . A 17 GLY HA3 . 30718 1 144 . 1 . 1 17 17 GLY CA C 13 45.710 0.009 . 1 . . . . A 17 GLY CA . 30718 1 145 . 1 . 1 17 17 GLY N N 15 109.565 0.000 . 1 . . . . A 17 GLY N . 30718 1 146 . 1 . 1 18 18 GLU H H 1 8.154 0.003 . 1 . . . . A 18 GLU H . 30718 1 147 . 1 . 1 18 18 GLU HA H 1 4.606 0.007 . 1 . . . . A 18 GLU HA . 30718 1 148 . 1 . 1 18 18 GLU HB2 H 1 2.146 0.005 . 2 . . . . A 18 GLU HB2 . 30718 1 149 . 1 . 1 18 18 GLU HB3 H 1 2.348 0.004 . 2 . . . . A 18 GLU HB3 . 30718 1 150 . 1 . 1 18 18 GLU HG2 H 1 2.590 0.006 . 2 . . . . A 18 GLU HG2 . 30718 1 151 . 1 . 1 18 18 GLU HG3 H 1 2.590 0.006 . 2 . . . . A 18 GLU HG3 . 30718 1 152 . 1 . 1 18 18 GLU CB C 13 29.226 0.006 . 1 . . . . A 18 GLU CB . 30718 1 153 . 1 . 1 18 18 GLU CG C 13 33.087 0.000 . 1 . . . . A 18 GLU CG . 30718 1 154 . 1 . 1 18 18 GLU N N 15 118.855 0.000 . 1 . . . . A 18 GLU N . 30718 1 155 . 1 . 1 19 19 CYS H H 1 8.412 0.002 . 1 . . . . A 19 CYS H . 30718 1 156 . 1 . 1 19 19 CYS HA H 1 4.798 0.002 . 1 . . . . A 19 CYS HA . 30718 1 157 . 1 . 1 19 19 CYS HB2 H 1 3.002 0.013 . 2 . . . . A 19 CYS HB2 . 30718 1 158 . 1 . 1 19 19 CYS HB3 H 1 3.191 0.004 . 2 . . . . A 19 CYS HB3 . 30718 1 159 . 1 . 1 19 19 CYS CB C 13 37.357 0.025 . 1 . . . . A 19 CYS CB . 30718 1 stop_ save_