data_31110 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31110 _Entry.Title ; Solution NMR structure of the lasso peptide wygwalassin-A1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-10-13 _Entry.Accession_date 2023-10-13 _Entry.Last_release_date 2023-10-24 _Entry.Original_release_date 2023-10-24 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 H. Saad H. . . . 31110 2 L. Zhu L. . . . 31110 3 L. Harris L. A. . . 31110 4 K. Shelton K. E. . . 31110 5 D. Mitchell D. A. . . 31110 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Lassopeptide . 31110 'UNKNOWN FUNCTION' . 31110 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31110 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 100 31110 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 . . 2024-09-18 . original BMRB . 31110 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8UKG 'BMRB Entry Tracking System' 31110 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31110 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Discovery and Structural characterization of Two-Trp modified lasso peptides, Chlorolassin and Wygwalassin A1 ; _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 H. Saad H. . . . 31110 1 2 D. MItchell D. A. . . 31110 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31110 _Assembly.ID 1 _Assembly.Name 'lassopeptide wygwalassin-A1' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 31110 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31110 _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 ; WXGXASNDGEGTAII ; _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 15 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1705.822 _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 . TRP . 31110 1 2 . PQ4 . 31110 1 3 . GLY . 31110 1 4 . WWB . 31110 1 5 . ALA . 31110 1 6 . SER . 31110 1 7 . ASN . 31110 1 8 . ASP . 31110 1 9 . GLY . 31110 1 10 . GLU . 31110 1 11 . GLY . 31110 1 12 . THR . 31110 1 13 . ALA . 31110 1 14 . ILE . 31110 1 15 . ILE . 31110 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 . TRP 1 1 31110 1 . PQ4 2 2 31110 1 . GLY 3 3 31110 1 . WWB 4 4 31110 1 . ALA 5 5 31110 1 . SER 6 6 31110 1 . ASN 7 7 31110 1 . ASP 8 8 31110 1 . GLY 9 9 31110 1 . GLU 10 10 31110 1 . GLY 11 11 31110 1 . THR 12 12 31110 1 . ALA 13 13 31110 1 . ILE 14 14 31110 1 . ILE 15 15 31110 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 31110 _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 . 68223 organism . 'Streptomyces katrae' 'Streptomyces katrae' . . Bacteria . Streptomyces katrae . . . . . . . . . . . . . 31110 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 31110 _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' 'Streptomyces katrae' . . 68223 Streptomyces katrae . . . . . . . . . . 31110 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PQ4 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PQ4 _Chem_comp.Entry_ID 31110 _Chem_comp.ID PQ4 _Chem_comp.Provenance PDB _Chem_comp.Name '(2Z)-2-amino-3-(4-hydroxyphenyl)prop-2-enoic acid' _Chem_comp.Type 'PEPTIDE LINKING' _Chem_comp.BMRB_code PQ4 _Chem_comp.PDB_code PQ4 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code PQ4 _Chem_comp.Number_atoms_all 22 _Chem_comp.Number_atoms_nh 13 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C9H9NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-5,11H,10H2,(H,12,13)/b8-5- _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C9 H9 N O3' _Chem_comp.Formula_weight 179.173 _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 6U1A _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 InChI=1S/C9H9NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-5,11H,10H2,(H,12,13)/b8-5- InChI InChI 1.03 31110 PQ4 NC(=Cc1ccc(O)cc1)C(O)=O SMILES CACTVS 3.385 31110 PQ4 N\C(=C/c1ccc(O)cc1)C(O)=O SMILES ACDLabs 12.01 31110 PQ4 N\C(=C/c1ccc(O)cc1)C(O)=O SMILES_CANONICAL CACTVS 3.385 31110 PQ4 VWVGLOXKDVGAFA-YVMONPNESA-N InChIKey InChI 1.03 31110 PQ4 c1cc(ccc1/C=C(/C(=O)O)\N)O SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.7 31110 PQ4 c1cc(ccc1C=C(C(=O)O)N)O SMILES 'OpenEye OEToolkits' 2.0.7 31110 PQ4 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2Z)-2-amino-3-(4-hydroxyphenyl)prop-2-enoic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 31110 PQ4 '(~{Z})-2-azanyl-3-(4-hydroxyphenyl)prop-2-enoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.7 31110 PQ4 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N1 . N . . N 0 . . . 1 N N . . . . 14.700 . 0.370 . 4.092 . 1.390 1.433 0.517 1 . 31110 PQ4 CA CA CA C1 . C . . N 0 . . . 1 N N . . . . 14.608 . 1.724 . 3.804 . 1.802 0.153 0.131 2 . 31110 PQ4 CB CB CB C2 . C . . N 0 . . . 1 N N . . . . 13.714 . 2.725 . 3.816 . 0.883 -0.822 -0.070 3 . 31110 PQ4 CG CG CG C3 . C . . N 0 . . . 1 Y N . . . . 12.342 . 2.943 . 4.238 . -0.550 -0.494 -0.064 4 . 31110 PQ4 CD1 CD1 CD1 C4 . C . . N 0 . . . 1 Y N . . . . 11.832 . 2.275 . 5.311 . -1.490 -1.462 0.307 5 . 31110 PQ4 CE1 CE1 CE1 C5 . C . . N 0 . . . 1 Y N . . . . 10.524 . 2.499 . 5.710 . -2.831 -1.150 0.311 6 . 31110 PQ4 CZ CZ CZ C6 . C . . N 0 . . . 1 Y N . . . . 9.748 . 3.406 . 4.996 . -3.251 0.124 -0.054 7 . 31110 PQ4 OH OH OH O1 . O . . N 0 . . . 1 N N . . . . 8.464 . 3.633 . 5.353 . -4.575 0.427 -0.049 8 . 31110 PQ4 CE2 CE2 CE2 C7 . C . . N 0 . . . 1 Y N . . . . 10.261 . 4.094 . 3.898 . -2.322 1.089 -0.423 9 . 31110 PQ4 CD2 CD2 CD2 C8 . C . . N 0 . . . 1 Y N . . . . 11.572 . 3.868 . 3.533 . -0.978 0.789 -0.424 10 . 31110 PQ4 C C C C9 . C . . N 0 . . . 1 N N . . . . 15.902 . 2.009 . 3.197 . 3.228 -0.134 -0.057 11 . 31110 PQ4 O O O O2 . O . . N 0 . . . 1 N N . . . . 15.848 . 2.827 . 2.299 . 3.586 -1.247 -0.392 12 . 31110 PQ4 OXT OXT OXT O3 . O . . N 0 . . . 1 N Y . . . . 17.086 . 1.523 . 3.633 . 4.143 0.837 0.143 13 . 31110 PQ4 H H H H1 . H . . N 0 . . . 1 N N . . . . 13.850 . 0.061 . 4.520 . 0.537 1.554 0.962 14 . 31110 PQ4 H2 H2 H2 H2 . H . . N 0 . . . 1 N Y . . . . 14.852 . -0.141 . 3.246 . 1.960 2.198 0.343 15 . 31110 PQ4 HB2 HB2 HB2 H3 . H . . N 0 . . . 1 N N . . . . 14.135 . 3.624 . 3.391 . 1.204 -1.840 -0.234 16 . 31110 PQ4 HD1 HD1 HD1 H4 . H . . N 0 . . . 1 N N . . . . 12.448 . 1.571 . 5.851 . -1.164 -2.452 0.590 17 . 31110 PQ4 HE1 HE1 HE1 H5 . H . . N 0 . . . 1 N N . . . . 10.114 . 1.977 . 6.562 . -3.558 -1.896 0.597 18 . 31110 PQ4 HH HH HH H6 . H . . N 0 . . . 1 N N . . . . 8.247 . 3.103 . 6.111 . -4.896 0.776 0.794 19 . 31110 PQ4 HE2 HE2 HE2 H7 . H . . N 0 . . . 1 N N . . . . 9.646 . 4.789 . 3.345 . -2.654 2.077 -0.706 20 . 31110 PQ4 HD2 HD2 HD2 H8 . H . . N 0 . . . 1 N N . . . . 12.002 . 4.407 . 2.702 . -0.256 1.539 -0.711 21 . 31110 PQ4 HXT HXT HXT H9 . H . . N 0 . . . 1 N Y . . . . 17.793 . 1.918 . 3.137 . 5.071 0.601 0.007 22 . 31110 PQ4 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB O C N N 1 . 31110 PQ4 2 . SING C CA N N 2 . 31110 PQ4 3 . DOUB CD2 CE2 Y N 3 . 31110 PQ4 4 . SING CD2 CG Y N 4 . 31110 PQ4 5 . DOUB CA CB N Z 5 . 31110 PQ4 6 . SING CA N N N 6 . 31110 PQ4 7 . SING CB CG N N 7 . 31110 PQ4 8 . SING CE2 CZ Y N 8 . 31110 PQ4 9 . DOUB CG CD1 Y N 9 . 31110 PQ4 10 . SING CZ OH N N 10 . 31110 PQ4 11 . DOUB CZ CE1 Y N 11 . 31110 PQ4 12 . SING CD1 CE1 Y N 12 . 31110 PQ4 13 . SING C OXT N N 13 . 31110 PQ4 14 . SING N H N N 14 . 31110 PQ4 15 . SING N H2 N N 15 . 31110 PQ4 16 . SING CB HB2 N N 16 . 31110 PQ4 17 . SING CD1 HD1 N N 17 . 31110 PQ4 18 . SING CE1 HE1 N N 18 . 31110 PQ4 19 . SING OH HH N N 19 . 31110 PQ4 20 . SING CE2 HE2 N N 20 . 31110 PQ4 21 . SING CD2 HD2 N N 21 . 31110 PQ4 22 . SING OXT HXT N N 22 . 31110 PQ4 stop_ save_ save_chem_comp_WWB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_WWB _Chem_comp.Entry_ID 31110 _Chem_comp.ID WWB _Chem_comp.Provenance . _Chem_comp.Name 5-(3-methylbut-2-en-1-yl)-L-tryptophan _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code WWB _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge . _Chem_comp.Paramagnetic . _Chem_comp.Aromatic . _Chem_comp.Formula 'C16 H20 N2 O2' _Chem_comp.Formula_weight 272.342 _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _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_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 . . . . . no . . . . . . . . . . . . . . 178 . 31110 WWB CA . CA . . C . . S . . . . . no . . . . . . . . . . . . . . 179 . 31110 WWB C . C . . C . . N . . . . . no . . . . . . . . . . . . . . 180 . 31110 WWB O . O . . O . . N . . . . . no . . . . . . . . . . . . . . 181 . 31110 WWB CB . CB . . C . . N . . . . . no . . . . . . . . . . . . . . 182 . 31110 WWB CG . CG . . C . . N . . . . . yes . . . . . . . . . . . . . . 183 . 31110 WWB CD1 . CD1 . . C . . N . . . . . yes . . . . . . . . . . . . . . 184 . 31110 WWB CD2 . CD2 . . C . . N . . . . . yes . . . . . . . . . . . . . . 185 . 31110 WWB CE2 . CE2 . . C . . N . . . . . yes . . . . . . . . . . . . . . 186 . 31110 WWB CE3 . CE3 . . C . . N . . . . . yes . . . . . . . . . . . . . . 187 . 31110 WWB NE1 . NE1 . . N . . N . . . . . yes . . . . . . . . . . . . . . 188 . 31110 WWB CZ2 . CZ2 . . C . . N . . . . . yes . . . . . . . . . . . . . . 189 . 31110 WWB CZ3 . CZ3 . . C . . N . . . . . yes . . . . . . . . . . . . . . 190 . 31110 WWB CH2 . CH2 . . C . . N . . . . . yes . . . . . . . . . . . . . . 191 . 31110 WWB CP1 . CP1 . . C . . N . . . . . no . . . . . . . . . . . . . . 192 . 31110 WWB CP2 . CP2 . . C . . N . . . . . no . . . . . . . . . . . . . . 193 . 31110 WWB CP3 . CP3 . . C . . N . . . . . no . . . . . . . . . . . . . . 194 . 31110 WWB CP4 . CP4 . . C . . N . . . . . no . . . . . . . . . . . . . . 195 . 31110 WWB CP5 . CP5 . . C . . N . . . . . no . . . . . . . . . . . . . . 196 . 31110 WWB OXT . OXT . . O . . N . . . . . no . . . . . . . . . . . . . . 197 . 31110 WWB H . H . . H . . N . . . . . no . . . . . . . . . . . . . . 198 . 31110 WWB H2 . H2 . . H . . N . . . . . no . . . . . . . . . . . . . . 199 . 31110 WWB HA . HA . . H . . N . . . . . no . . . . . . . . . . . . . . 200 . 31110 WWB HB3 . HB3 . . H . . N . . . . . no . . . . . . . . . . . . . . 201 . 31110 WWB HB2 . HB2 . . H . . N . . . . . no . . . . . . . . . . . . . . 202 . 31110 WWB HD1 . HD1 . . H . . N . . . . . no . . . . . . . . . . . . . . 203 . 31110 WWB HE3 . HE3 . . H . . N . . . . . no . . . . . . . . . . . . . . 204 . 31110 WWB HE1 . HE1 . . H . . N . . . . . no . . . . . . . . . . . . . . 205 . 31110 WWB HZ2 . HZ2 . . H . . N . . . . . no . . . . . . . . . . . . . . 206 . 31110 WWB HH2 . HH2 . . H . . N . . . . . no . . . . . . . . . . . . . . 207 . 31110 WWB HP11 . HP11 . . H . . N . . . . . no . . . . . . . . . . . . . . 208 . 31110 WWB HP12 . HP12 . . H . . N . . . . . no . . . . . . . . . . . . . . 209 . 31110 WWB HP2 . HP2 . . H . . N . . . . . no . . . . . . . . . . . . . . 210 . 31110 WWB HP41 . HP41 . . H . . N . . . . . no . . . . . . . . . . . . . . 211 . 31110 WWB HP42 . HP42 . . H . . N . . . . . no . . . . . . . . . . . . . . 212 . 31110 WWB HP43 . HP43 . . H . . N . . . . . no . . . . . . . . . . . . . . 213 . 31110 WWB HP52 . HP52 . . H . . N . . . . . no . . . . . . . . . . . . . . 214 . 31110 WWB HP53 . HP53 . . H . . N . . . . . no . . . . . . . . . . . . . . 215 . 31110 WWB HP51 . HP51 . . H . . N . . . . . no . . . . . . . . . . . . . . 216 . 31110 WWB HXT . HXT . . H . . N . . . . . no . . . . . . . . . . . . . . 217 . 31110 WWB 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 NE1 CD1 yes N 171 . 31110 WWB 2 . SING NE1 CE2 yes N 172 . 31110 WWB 3 . DOUB CZ2 CE2 yes N 173 . 31110 WWB 4 . SING CZ2 CH2 yes N 174 . 31110 WWB 5 . DOUB CD1 CG yes N 175 . 31110 WWB 6 . SING CE2 CD2 yes N 176 . 31110 WWB 7 . DOUB O C no N 177 . 31110 WWB 8 . DOUB CH2 CZ3 yes N 178 . 31110 WWB 9 . SING C CA no N 179 . 31110 WWB 10 . SING CG CD2 yes N 180 . 31110 WWB 11 . SING CG CB no N 181 . 31110 WWB 12 . DOUB CD2 CE3 yes N 182 . 31110 WWB 13 . SING CZ3 CE3 yes N 183 . 31110 WWB 14 . SING CZ3 CP1 no N 184 . 31110 WWB 15 . SING CA N no N 185 . 31110 WWB 16 . SING CA CB no N 186 . 31110 WWB 17 . SING CP5 CP3 no N 187 . 31110 WWB 18 . SING CP1 CP2 no N 188 . 31110 WWB 19 . SING CP3 CP4 no N 189 . 31110 WWB 20 . DOUB CP3 CP2 no N 190 . 31110 WWB 21 . SING C OXT no N 191 . 31110 WWB 22 . SING N H no N 192 . 31110 WWB 23 . SING N H2 no N 193 . 31110 WWB 24 . SING CA HA no N 194 . 31110 WWB 25 . SING CB HB3 no N 195 . 31110 WWB 26 . SING CB HB2 no N 196 . 31110 WWB 27 . SING CD1 HD1 no N 197 . 31110 WWB 28 . SING CE3 HE3 no N 198 . 31110 WWB 29 . SING NE1 HE1 no N 199 . 31110 WWB 30 . SING CZ2 HZ2 no N 200 . 31110 WWB 31 . SING CH2 HH2 no N 201 . 31110 WWB 32 . SING CP1 HP11 no N 202 . 31110 WWB 33 . SING CP1 HP12 no N 203 . 31110 WWB 34 . SING CP2 HP2 no N 204 . 31110 WWB 35 . SING CP4 HP41 no N 205 . 31110 WWB 36 . SING CP4 HP42 no N 206 . 31110 WWB 37 . SING CP4 HP43 no N 207 . 31110 WWB 38 . SING CP5 HP52 no N 208 . 31110 WWB 39 . SING CP5 HP53 no N 209 . 31110 WWB 40 . SING CP5 HP51 no N 210 . 31110 WWB 41 . SING OXT HXT no N 211 . 31110 WWB stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31110 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.2 mM lassopeptide, 100% CD3OH' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% CD3OH' _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 lassopeptide 'natural abundance' . . 1 $entity_1 . . 0.2 . . mM . . . . 31110 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 31110 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . mM 31110 1 pH 7.0 . pH 31110 1 pressure 1 . atm 31110 1 temperature 298.15 0.5 K 31110 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31110 _Software.ID 1 _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' . . 31110 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31110 1 'structure calculation' . 31110 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31110 _Software.ID 2 _Software.Type . _Software.Name VnmrJ _Software.Version 4.2A _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Agilent . . 31110 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 31110 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31110 _Software.ID 3 _Software.Type . _Software.Name TopSpin _Software.Version 4.1.4 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 31110 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 31110 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 31110 _Software.ID 4 _Software.Type . _Software.Name 'MestreLab (Mnova / MestReNova / MestReC)' _Software.Version 14.3.0 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Mestrelab Research S.L.' . . 31110 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31110 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 31110 _Software.ID 5 _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 . . 31110 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 31110 5 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 31110 _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_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 31110 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance II NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 31110 _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 . . . 31110 1 2 NMR_spectrometer_2 Bruker 'Avance II NEO' . 600 . . . 31110 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 31110 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31110 1 2 '2D NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31110 1 3 '2D HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31110 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 31110 _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 0.000 internal direct 1.0 . . . . . 31110 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 31110 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D TOCSY' . . . 31110 1 2 '2D NOESY' . . . 31110 1 3 '2D HSQC' . . . 31110 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 TRP H H 1 7.353 0.001 . . . . . . A 1 TRP H1 . 31110 1 2 . 1 . 1 1 1 TRP HA H 1 4.750 0.000 . . . . . . A 1 TRP HA . 31110 1 3 . 1 . 1 1 1 TRP HB2 H 1 3.588 0.003 . . . . . . A 1 TRP HB2 . 31110 1 4 . 1 . 1 1 1 TRP HB3 H 1 3.144 0.002 . . . . . . A 1 TRP HB3 . 31110 1 5 . 1 . 1 1 1 TRP HD1 H 1 6.106 0.001 . . . . . . A 1 TRP HD1 . 31110 1 6 . 1 . 1 1 1 TRP HE1 H 1 10.048 0.000 . . . . . . A 1 TRP HE1 . 31110 1 7 . 1 . 1 1 1 TRP HE3 H 1 7.234 0.001 . . . . . . A 1 TRP HE3 . 31110 1 8 . 1 . 1 1 1 TRP HZ2 H 1 7.154 0.003 . . . . . . A 1 TRP HZ2 . 31110 1 9 . 1 . 1 1 1 TRP HZ3 H 1 7.030 0.001 . . . . . . A 1 TRP HZ3 . 31110 1 10 . 1 . 1 1 1 TRP HH2 H 1 6.981 0.002 . . . . . . A 1 TRP HH2 . 31110 1 11 . 1 . 1 2 2 PQ4 H H 1 9.840 0.000 . . . . . . A 2 PQ4 H . 31110 1 12 . 1 . 1 2 2 PQ4 HB2 H 1 7.484 0.000 . . . . . . A 2 PQ4 HB2 . 31110 1 13 . 1 . 1 2 2 PQ4 HD1 H 1 7.611 0.001 . . . . . . A 2 PQ4 HD1 . 31110 1 14 . 1 . 1 2 2 PQ4 HD2 H 1 7.611 0.001 . . . . . . A 2 PQ4 HD2 . 31110 1 15 . 1 . 1 2 2 PQ4 HE1 H 1 6.843 0.000 . . . . . . A 2 PQ4 HE1 . 31110 1 16 . 1 . 1 2 2 PQ4 HE2 H 1 6.843 0.000 . . . . . . A 2 PQ4 HE2 . 31110 1 17 . 1 . 1 3 3 GLY H H 1 8.041 0.002 . . . . . . A 3 GLY H . 31110 1 18 . 1 . 1 3 3 GLY HA2 H 1 4.398 0.003 . . . . . . A 3 GLY HA2 . 31110 1 19 . 1 . 1 3 3 GLY HA3 H 1 2.857 0.004 . . . . . . A 3 GLY HA3 . 31110 1 20 . 1 . 1 4 4 WWB H H 1 7.453 0.003 . . . . . . A 4 WWB H . 31110 1 21 . 1 . 1 4 4 WWB HB2 H 1 3.310 0.000 . . . . . . A 4 WWB HB2 . 31110 1 22 . 1 . 1 4 4 WWB HB3 H 1 3.230 0.005 . . . . . . A 4 WWB HB3 . 31110 1 23 . 1 . 1 4 4 WWB HD1 H 1 7.039 0.001 . . . . . . A 4 WWB HD1 . 31110 1 24 . 1 . 1 4 4 WWB HE1 H 1 10.609 0.001 . . . . . . A 4 WWB HE1 . 31110 1 25 . 1 . 1 4 4 WWB HE3 H 1 7.280 0.000 . . . . . . A 4 WWB HE3 . 31110 1 26 . 1 . 1 4 4 WWB HH2 H 1 6.922 0.002 . . . . . . A 4 WWB HH2 . 31110 1 27 . 1 . 1 4 4 WWB HP11 H 1 3.466 0.003 . . . . . . A 4 WWB HP11 . 31110 1 28 . 1 . 1 4 4 WWB HP12 H 1 3.466 0.003 . . . . . . A 4 WWB HP12 . 31110 1 29 . 1 . 1 4 4 WWB HP2 H 1 5.422 0.001 . . . . . . A 4 WWB HP2 . 31110 1 30 . 1 . 1 4 4 WWB HP41 H 1 1.781 0.002 . . . . . . A 4 WWB HP41 . 31110 1 31 . 1 . 1 4 4 WWB HP42 H 1 1.781 0.002 . . . . . . A 4 WWB HP42 . 31110 1 32 . 1 . 1 4 4 WWB HP43 H 1 1.781 0.002 . . . . . . A 4 WWB HP43 . 31110 1 33 . 1 . 1 4 4 WWB HP51 H 1 1.759 0.002 . . . . . . A 4 WWB HP51 . 31110 1 34 . 1 . 1 4 4 WWB HP52 H 1 1.759 0.002 . . . . . . A 4 WWB HP52 . 31110 1 35 . 1 . 1 4 4 WWB HP53 H 1 1.759 0.002 . . . . . . A 4 WWB HP53 . 31110 1 36 . 1 . 1 4 4 WWB HZ2 H 1 7.322 0.003 . . . . . . A 4 WWB HZ2 . 31110 1 37 . 1 . 1 5 5 ALA H H 1 8.438 0.002 . . . . . . A 5 ALA H . 31110 1 38 . 1 . 1 5 5 ALA HA H 1 4.781 0.001 . . . . . . A 5 ALA HA . 31110 1 39 . 1 . 1 5 5 ALA HB1 H 1 1.203 0.003 . . . . . . A 5 ALA HB1 . 31110 1 40 . 1 . 1 5 5 ALA HB2 H 1 1.203 0.003 . . . . . . A 5 ALA HB2 . 31110 1 41 . 1 . 1 5 5 ALA HB3 H 1 1.203 0.003 . . . . . . A 5 ALA HB3 . 31110 1 42 . 1 . 1 6 6 SER H H 1 8.707 0.003 . . . . . . A 6 SER H . 31110 1 43 . 1 . 1 6 6 SER HA H 1 4.063 0.002 . . . . . . A 6 SER HA . 31110 1 44 . 1 . 1 6 6 SER HB2 H 1 3.683 0.006 . . . . . . A 6 SER HB2 . 31110 1 45 . 1 . 1 6 6 SER HB3 H 1 3.640 0.004 . . . . . . A 6 SER HB3 . 31110 1 46 . 1 . 1 7 7 ASN H H 1 8.389 0.007 . . . . . . A 7 ASN H . 31110 1 47 . 1 . 1 7 7 ASN HA H 1 5.127 0.002 . . . . . . A 7 ASN HA . 31110 1 48 . 1 . 1 7 7 ASN HB2 H 1 2.576 0.004 . . . . . . A 7 ASN HB2 . 31110 1 49 . 1 . 1 7 7 ASN HB3 H 1 2.576 0.004 . . . . . . A 7 ASN HB3 . 31110 1 50 . 1 . 1 7 7 ASN HD21 H 1 7.690 0.001 . . . . . . A 7 ASN HD21 . 31110 1 51 . 1 . 1 7 7 ASN HD22 H 1 7.033 0.003 . . . . . . A 7 ASN HD22 . 31110 1 52 . 1 . 1 8 8 ASP H H 1 8.814 0.005 . . . . . . A 8 ASP H . 31110 1 53 . 1 . 1 8 8 ASP HA H 1 4.774 0.000 . . . . . . A 8 ASP HA . 31110 1 54 . 1 . 1 8 8 ASP HB2 H 1 3.301 0.000 . . . . . . A 8 ASP HB2 . 31110 1 55 . 1 . 1 8 8 ASP HB3 H 1 2.482 0.003 . . . . . . A 8 ASP HB3 . 31110 1 56 . 1 . 1 9 9 GLY H H 1 9.297 0.002 . . . . . . A 9 GLY H . 31110 1 57 . 1 . 1 9 9 GLY HA2 H 1 4.675 0.004 . . . . . . A 9 GLY HA2 . 31110 1 58 . 1 . 1 9 9 GLY HA3 H 1 3.485 0.003 . . . . . . A 9 GLY HA3 . 31110 1 59 . 1 . 1 10 10 GLU H H 1 8.474 0.004 . . . . . . A 10 GLU H . 31110 1 60 . 1 . 1 10 10 GLU HA H 1 4.692 0.000 . . . . . . A 10 GLU HA . 31110 1 61 . 1 . 1 10 10 GLU HB2 H 1 2.415 0.000 . . . . . . A 10 GLU HB2 . 31110 1 62 . 1 . 1 10 10 GLU HB3 H 1 2.031 0.000 . . . . . . A 10 GLU HB3 . 31110 1 63 . 1 . 1 10 10 GLU HG2 H 1 2.341 0.000 . . . . . . A 10 GLU HG2 . 31110 1 64 . 1 . 1 10 10 GLU HG3 H 1 2.341 0.000 . . . . . . A 10 GLU HG3 . 31110 1 65 . 1 . 1 11 11 GLY H H 1 7.991 0.001 . . . . . . A 11 GLY H . 31110 1 66 . 1 . 1 11 11 GLY HA2 H 1 4.329 0.004 . . . . . . A 11 GLY HA2 . 31110 1 67 . 1 . 1 11 11 GLY HA3 H 1 3.916 0.003 . . . . . . A 11 GLY HA3 . 31110 1 68 . 1 . 1 12 12 THR H H 1 7.693 0.001 . . . . . . A 12 THR H . 31110 1 69 . 1 . 1 12 12 THR HA H 1 4.474 0.072 . . . . . . A 12 THR HA . 31110 1 70 . 1 . 1 12 12 THR HB H 1 3.802 0.001 . . . . . . A 12 THR HB . 31110 1 71 . 1 . 1 12 12 THR HG21 H 1 1.163 0.001 . . . . . . A 12 THR HG21 . 31110 1 72 . 1 . 1 12 12 THR HG22 H 1 1.163 0.001 . . . . . . A 12 THR HG22 . 31110 1 73 . 1 . 1 12 12 THR HG23 H 1 1.163 0.001 . . . . . . A 12 THR HG23 . 31110 1 74 . 1 . 1 13 13 ALA H H 1 8.098 0.002 . . . . . . A 13 ALA H . 31110 1 75 . 1 . 1 13 13 ALA HA H 1 4.280 0.003 . . . . . . A 13 ALA HA . 31110 1 76 . 1 . 1 13 13 ALA HB1 H 1 1.248 0.008 . . . . . . A 13 ALA HB1 . 31110 1 77 . 1 . 1 13 13 ALA HB2 H 1 1.248 0.008 . . . . . . A 13 ALA HB2 . 31110 1 78 . 1 . 1 13 13 ALA HB3 H 1 1.248 0.008 . . . . . . A 13 ALA HB3 . 31110 1 79 . 1 . 1 14 14 ILE H H 1 7.632 0.002 . . . . . . A 14 ILE H . 31110 1 80 . 1 . 1 14 14 ILE HA H 1 3.415 0.003 . . . . . . A 14 ILE HA . 31110 1 81 . 1 . 1 14 14 ILE HB H 1 1.567 0.004 . . . . . . A 14 ILE HB . 31110 1 82 . 1 . 1 14 14 ILE HG12 H 1 0.840 0.000 . . . . . . A 14 ILE HG12 . 31110 1 83 . 1 . 1 14 14 ILE HG13 H 1 0.840 0.000 . . . . . . A 14 ILE HG13 . 31110 1 84 . 1 . 1 14 14 ILE HG21 H 1 0.860 0.006 . . . . . . A 14 ILE HG21 . 31110 1 85 . 1 . 1 14 14 ILE HG22 H 1 0.860 0.006 . . . . . . A 14 ILE HG22 . 31110 1 86 . 1 . 1 14 14 ILE HG23 H 1 0.860 0.006 . . . . . . A 14 ILE HG23 . 31110 1 87 . 1 . 1 14 14 ILE HD11 H 1 0.818 0.022 . . . . . . A 14 ILE HD11 . 31110 1 88 . 1 . 1 14 14 ILE HD12 H 1 0.818 0.022 . . . . . . A 14 ILE HD12 . 31110 1 89 . 1 . 1 14 14 ILE HD13 H 1 0.818 0.022 . . . . . . A 14 ILE HD13 . 31110 1 90 . 1 . 1 15 15 ILE H H 1 6.777 0.003 . . . . . . A 15 ILE H . 31110 1 91 . 1 . 1 15 15 ILE HA H 1 4.193 0.002 . . . . . . A 15 ILE HA . 31110 1 92 . 1 . 1 15 15 ILE HB H 1 1.760 0.002 . . . . . . A 15 ILE HB . 31110 1 93 . 1 . 1 15 15 ILE HG12 H 1 1.428 0.001 . . . . . . A 15 ILE HG12 . 31110 1 94 . 1 . 1 15 15 ILE HG13 H 1 1.023 0.004 . . . . . . A 15 ILE HG13 . 31110 1 95 . 1 . 1 15 15 ILE HG21 H 1 0.798 0.000 . . . . . . A 15 ILE HG21 . 31110 1 96 . 1 . 1 15 15 ILE HG22 H 1 0.798 0.000 . . . . . . A 15 ILE HG22 . 31110 1 97 . 1 . 1 15 15 ILE HG23 H 1 0.798 0.000 . . . . . . A 15 ILE HG23 . 31110 1 98 . 1 . 1 15 15 ILE HD11 H 1 0.816 0.003 . . . . . . A 15 ILE HD11 . 31110 1 99 . 1 . 1 15 15 ILE HD12 H 1 0.816 0.003 . . . . . . A 15 ILE HD12 . 31110 1 100 . 1 . 1 15 15 ILE HD13 H 1 0.816 0.003 . . . . . . A 15 ILE HD13 . 31110 1 stop_ save_