data_6168 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6168 _Entry.Title ; Structures of antimicrobial hexapeptides bound to DPC micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-04-02 _Entry.Accession_date 2004-04-02 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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.Entry_ID 1 C. Appelt . . . 6168 2 J. Soderhall . A. . 6168 3 M. Bienert . . . 6168 4 M. Dathe . . . 6168 5 P. Schmieder . . . 6168 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6168 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 52 6168 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 . . . 2008-07-17 . update BMRB 'Updating non-standard residue' 6168 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 6169 'cyclic hexapeptide KKWWKF' 6168 BMRB 6170 'cyclic hexapeptide RRYYRF' 6168 PDB 1SKL 'BMRB Entry Tracking System' 6168 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6168 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16075425 _Citation.Full_citation . _Citation.Title 'Structure of the Antimicrobial, Cationic Hexapeptide Cyclo(RRWWRF) and Its Analogues in Solution and Bound to Detergent Micelles' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev ChemBioChem _Citation.Journal_name_full . _Citation.Journal_volume 6 _Citation.Journal_issue 9 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _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 1654 _Citation.Page_last 1662 _Citation.Year 2005 _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.Entry_ID _Citation_author.Citation_ID 1 C. Appelt . . . 6168 1 2 A. Wessolowski . . . 6168 1 3 J. Soderhall . A. . 6168 1 4 M. Dathe . . . 6168 1 5 P. Schmieder . . . 6168 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'antimicrobial peptide' 6168 1 'cyclic peptide' 6168 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_cyclic_hexapeptide _Assembly.Sf_category assembly _Assembly.Sf_framecode system_cyclic_hexapeptide _Assembly.Entry_ID 6168 _Assembly.ID 1 _Assembly.Name 'cyclic hexapeptide RR(NAL)(NAL)RF' _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 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6168 1 stop_ 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 'cyclic hexapeptide RR(NAL)(NAL)RF' 1 $cyclic_hexapeptide . . . . . . . . . 6168 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 peptide single . 1 . 1 ARG 1 1 N . 1 . 1 PHE 6 6 C . . . . . . . . . . 6168 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1SKL . . . . . . 6168 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'cyclic hexapeptide RR(NAL)(NAL)RF' abbreviation 6168 1 'cyclic hexapeptide RR(NAL)(NAL)RF' system 6168 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cyclic_hexapeptide _Entity.Sf_category entity _Entity.Sf_framecode cyclic_hexapeptide _Entity.Entry_ID 6168 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'cyclic hexapeptide RR(NAL)(NAL)RF' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code RRXXRF _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 . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 6 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'cyclic hexapeptide RR(NAL)(NAL)RF' abbreviation 6168 1 'cyclic hexapeptide RR(NAL)(NAL)RF' common 6168 1 stop_ 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 1 ARG . 6168 1 2 2 ARG . 6168 1 3 3 NAL . 6168 1 4 4 NAL . 6168 1 5 5 ARG . 6168 1 6 6 PHE . 6168 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 . ARG 1 1 6168 1 . ARG 2 2 6168 1 . NAL 3 3 6168 1 . NAL 4 4 6168 1 . ARG 5 5 6168 1 . PHE 6 6 6168 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 6168 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $cyclic_hexapeptide . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6168 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 6168 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $cyclic_hexapeptide . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6168 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NAL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NAL _Chem_comp.Entry_ID 6168 _Chem_comp.ID NAL _Chem_comp.Provenance . _Chem_comp.Name BETA-(2-NAPHTHYL)-ALANINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code NAL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code NAL _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID ALA _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C13 H13 N O2' _Chem_comp.Formula_weight 215.248 _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 2ITK _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 3 16:20:16 2012 ; _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 c1ccc2cc(ccc2c1)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.0 6168 NAL c1ccc2cc(ccc2c1)C[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 6168 NAL InChI=1S/C13H13NO2/c14-12(13(15)16)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7,12H,8,14H2,(H,15,16)/t12-/m0/s1 InChI InChI 1.03 6168 NAL JPZXHKDZASGCLU-LBPRGKRZSA-N InChIKey InChI 1.03 6168 NAL N[C@@H](Cc1ccc2ccccc2c1)C(O)=O SMILES_CANONICAL CACTVS 3.370 6168 NAL N[CH](Cc1ccc2ccccc2c1)C(O)=O SMILES CACTVS 3.370 6168 NAL O=C(O)C(N)Cc2ccc1c(cccc1)c2 SMILES ACDLabs 12.01 6168 NAL stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-amino-3-(naphthalen-2-yl)propanoic acid (non-preferred name)' 'SYSTEMATIC NAME' ACDLabs 12.01 6168 NAL '(2S)-2-azanyl-3-naphthalen-2-yl-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 6168 NAL 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 C1 . C1 . . C . . N 0 . . . . yes no . . . . 40.838 . 28.486 . 22.485 . -0.616 0.617 -0.580 1 . 6168 NAL C2 . C2 . . C . . N 0 . . . . yes no . . . . 39.512 . 28.736 . 22.947 . 0.209 -0.463 -0.507 2 . 6168 NAL C3 . C3 . . C . . N 0 . . . . yes no . . . . 38.444 . 28.060 . 22.265 . -0.277 -1.713 -0.129 3 . 6168 NAL C4 . C4 . . C . . N 0 . . . . yes no . . . . 38.645 . 27.166 . 21.158 . -1.592 -1.890 0.178 4 . 6168 NAL C4A . C4A . . C . . N 0 . . . . yes no . . . . 39.985 . 26.941 . 20.710 . -2.474 -0.799 0.113 5 . 6168 NAL C5 . C5 . . C . . N 0 . . . . yes no . . . . 40.308 . 26.077 . 19.612 . -3.837 -0.943 0.422 6 . 6168 NAL C6 . C6 . . C . . N 0 . . . . yes no . . . . 41.647 . 25.860 . 19.177 . -4.662 0.137 0.348 7 . 6168 NAL C7 . C7 . . C . . N 0 . . . . yes no . . . . 42.712 . 26.529 . 19.849 . -4.176 1.387 -0.030 8 . 6168 NAL C8 . C8 . . C . . N 0 . . . . yes no . . . . 42.483 . 27.414 . 20.956 . -2.862 1.564 -0.337 9 . 6168 NAL C8A . C8A . . C . . N 0 . . . . yes no . . . . 41.111 . 27.613 . 21.374 . -1.978 0.474 -0.266 10 . 6168 NAL C9 . C9 . . C . . N 0 . . . . no no . . . . 39.099 . 29.637 . 24.117 . 1.670 -0.304 -0.839 11 . 6168 NAL CA . CA . . C . . S 0 . . . . no no . . . . 39.037 . 28.749 . 25.417 . 2.446 0.058 0.429 12 . 6168 NAL C . C . . C . . N 0 . . . . no no . . . . 39.308 . 29.631 . 26.639 . 3.921 0.096 0.122 13 . 6168 NAL N . N . . N . . N 0 . . . . no no . . . . 37.817 . 27.857 . 25.721 . 2.011 1.377 0.908 14 . 6168 NAL O . O . . O . . N 0 . . . . no no . . . . 38.129 . 30.095 . 27.173 . 4.471 1.155 -0.068 15 . 6168 NAL OXT . OXT . . O . . N 0 . . . . no yes . . . . 40.467 . 29.850 . 27.268 . 4.623 -1.046 0.059 16 . 6168 NAL H1 . H1 . . H . . N 0 . . . . no no . . . . 41.665 . 28.968 . 22.986 . -0.225 1.580 -0.874 17 . 6168 NAL H3 . H3 . . H . . N 0 . . . . no no . . . . 37.433 . 28.233 . 22.603 . 0.399 -2.553 -0.078 18 . 6168 NAL H4 . H4 . . H . . N 0 . . . . no no . . . . 37.809 . 26.678 . 20.678 . -1.954 -2.865 0.468 19 . 6168 NAL H5 . H5 . . H . . N 0 . . . . no no . . . . 39.506 . 25.572 . 19.095 . -4.228 -1.906 0.716 20 . 6168 NAL H6 . H6 . . H . . N 0 . . . . no no . . . . 41.853 . 25.198 . 18.349 . -5.710 0.023 0.586 21 . 6168 NAL H7 . H7 . . H . . N 0 . . . . no no . . . . 43.725 . 26.364 . 19.514 . -4.852 2.227 -0.081 22 . 6168 NAL H8 . H8 . . H . . N 0 . . . . no no . . . . 43.301 . 27.911 . 21.457 . -2.500 2.539 -0.629 23 . 6168 NAL H91 . H91 . . H . . N 0 . . . . no no . . . . 39.835 . 30.444 . 24.248 . 2.054 -1.240 -1.245 24 . 6168 NAL H92 . H92 . . H . . N 0 . . . . no no . . . . 38.113 . 30.082 . 23.919 . 1.791 0.488 -1.578 25 . 6168 NAL HA . HA . . H . . N 0 . . . . no no . . . . 39.807 . 27.998 . 25.189 . 2.254 -0.690 1.198 26 . 6168 NAL H . H . . H . . N 0 . . . . no no . . . . 37.964 . 27.374 . 26.584 . 2.462 1.611 1.780 27 . 6168 NAL H2 . H2 . . H . . N 0 . . . . no yes . . . . 36.998 . 28.426 . 25.793 . 2.179 2.088 0.212 28 . 6168 NAL HXT . HXT . . H . . N 0 . . . . no yes . . . . 40.307 . 30.338 . 28.067 . 5.566 -0.971 -0.140 29 . 6168 NAL 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 C6 C5 yes N 1 . 6168 NAL 2 . SING C6 C7 yes N 2 . 6168 NAL 3 . SING C5 C4A yes N 3 . 6168 NAL 4 . DOUB C7 C8 yes N 4 . 6168 NAL 5 . DOUB C4A C4 yes N 5 . 6168 NAL 6 . SING C4A C8A yes N 6 . 6168 NAL 7 . SING C8 C8A yes N 7 . 6168 NAL 8 . SING C4 C3 yes N 8 . 6168 NAL 9 . DOUB C8A C1 yes N 9 . 6168 NAL 10 . DOUB C3 C2 yes N 10 . 6168 NAL 11 . SING C1 C2 yes N 11 . 6168 NAL 12 . SING C2 C9 no N 12 . 6168 NAL 13 . SING C9 CA no N 13 . 6168 NAL 14 . SING CA N no N 14 . 6168 NAL 15 . SING CA C no N 15 . 6168 NAL 16 . DOUB C O no N 16 . 6168 NAL 17 . SING C OXT no N 17 . 6168 NAL 18 . SING C1 H1 no N 18 . 6168 NAL 19 . SING C3 H3 no N 19 . 6168 NAL 20 . SING C4 H4 no N 20 . 6168 NAL 21 . SING C5 H5 no N 21 . 6168 NAL 22 . SING C6 H6 no N 22 . 6168 NAL 23 . SING C7 H7 no N 23 . 6168 NAL 24 . SING C8 H8 no N 24 . 6168 NAL 25 . SING C9 H91 no N 25 . 6168 NAL 26 . SING C9 H92 no N 26 . 6168 NAL 27 . SING CA HA no N 27 . 6168 NAL 28 . SING N H no N 28 . 6168 NAL 29 . SING N H2 no N 29 . 6168 NAL 30 . SING OXT HXT no N 30 . 6168 NAL stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6168 _Sample.ID 1 _Sample.Type micelles _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'cyclic hexapeptide RR(NAL)(NAL)RF' . . . 1 $cyclic_hexapeptide . . 2.5 . . mM . . . . 6168 1 2 'D38 dodecyl phosphocholine' . . . . . . . 50 . . mM . . . . 6168 1 3 H2O . . . . . . . 90 . . % . . . . 6168 1 4 D2O . . . . . . . 10 . . % . . . . 6168 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 6168 _Sample_condition_list.ID 1 _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 6.3 . pH 6168 1 pressure 1 . atm 6168 1 temperature 300 . K 6168 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 6168 _Software.ID 1 _Software.Name xwinnmr _Software.Version 2.6 _Software.Details Bruker loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 6168 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 6168 _Software.ID 2 _Software.Name SPARKY _Software.Version 3.1 _Software.Details 'Goddard, T.D. and Kneller, D.G.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6168 2 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 6168 _Software.ID 3 _Software.Name AMBER _Software.Version 6 _Software.Details 'Case, D.A. et al' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution, refinement' 6168 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 6168 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6168 _NMR_spectrometer_list.ID 1 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 Bruker DRX . 600 . . . 6168 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 6168 _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 NOESY' . 1 $NMR_applied_experiment . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6168 1 2 '2D TOCSY' . 1 $NMR_applied_experiment . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6168 1 3 DQF-COSY . 1 $NMR_applied_experiment . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6168 1 stop_ save_ save_NMR_applied_experiment _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_applied_experiment _NMR_spec_expt.Entry_ID 6168 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6168 _Chem_shift_reference.ID 1 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 . . . . . . ppm . . . . . . . . . . . . . 6168 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6168 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 6168 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 ARG HA H 1 4.093 0.004 . 1 . . . . 1 . . . 6168 1 2 . 1 1 1 1 ARG HB2 H 1 1.888 0.007 . 2 . . . . 1 . . . 6168 1 3 . 1 1 1 1 ARG HB3 H 1 1.836 0.009 . 2 . . . . 1 . . . 6168 1 4 . 1 1 1 1 ARG HD2 H 1 3.197 0.002 . 1 . . . . 1 . . . 6168 1 5 . 1 1 1 1 ARG HD3 H 1 3.197 0.002 . 1 . . . . 1 . . . 6168 1 6 . 1 1 1 1 ARG HE H 1 7.525 0.002 . 1 . . . . 1 . . . 6168 1 7 . 1 1 1 1 ARG HG2 H 1 1.578 0.003 . 1 . . . . 1 . . . 6168 1 8 . 1 1 1 1 ARG HG3 H 1 1.578 0.003 . 1 . . . . 1 . . . 6168 1 9 . 1 1 1 1 ARG H H 1 8.646 0.001 . 1 . . . . 1 . . . 6168 1 10 . 1 1 2 2 ARG HA H 1 4.146 0.003 . 1 . . . . 2 . . . 6168 1 11 . 1 1 2 2 ARG HB2 H 1 1.622 0.003 . 1 . . . . 2 . . . 6168 1 12 . 1 1 2 2 ARG HB3 H 1 1.713 0.003 . 1 . . . . 2 . . . 6168 1 13 . 1 1 2 2 ARG HD2 H 1 2.977 0.002 . 2 . . . . 2 . . . 6168 1 14 . 1 1 2 2 ARG HD3 H 1 2.877 0.003 . 2 . . . . 2 . . . 6168 1 15 . 1 1 2 2 ARG HE H 1 7.414 0.001 . 1 . . . . 2 . . . 6168 1 16 . 1 1 2 2 ARG HG2 H 1 1.406 0.003 . 2 . . . . 2 . . . 6168 1 17 . 1 1 2 2 ARG HG3 H 1 1.265 0.003 . 2 . . . . 2 . . . 6168 1 18 . 1 1 2 2 ARG H H 1 8.565 0.001 . 1 . . . . 2 . . . 6168 1 19 . 1 1 3 3 NAL H3 H 1 4.742 0.002 . 1 . . . . 3 . . . 6168 1 20 . 1 1 3 3 NAL H4 H 1 3.360 0.003 . 2 . . . . 3 . . . 6168 1 21 . 1 1 3 3 NAL H5 H 1 3.219 0.003 . 2 . . . . 3 . . . 6168 1 22 . 1 1 3 3 NAL H6 H 1 7.358 0.004 . 1 . . . . 3 . . . 6168 1 23 . 1 1 3 3 NAL H7 H 1 7.640 0.003 . 1 . . . . 3 . . . 6168 1 24 . 1 1 3 3 NAL H1 H 1 7.547 0.004 . 1 . . . . 3 . . . 6168 1 25 . 1 1 4 4 NAL H3 H 1 4.633 0.003 . 1 . . . . 4 . . . 6168 1 26 . 1 1 4 4 NAL H4 H 1 3.318 0.002 . 2 . . . . 4 . . . 6168 1 27 . 1 1 4 4 NAL H5 H 1 3.220 0.003 . 2 . . . . 4 . . . 6168 1 28 . 1 1 4 4 NAL H6 H 1 7.467 0.014 . 1 . . . . 4 . . . 6168 1 29 . 1 1 4 4 NAL H7 H 1 7.549 0.003 . 1 . . . . 4 . . . 6168 1 30 . 1 1 4 4 NAL H8 H 1 7.882 0.009 . 1 . . . . 4 . . . 6168 1 31 . 1 1 4 4 NAL H91 H 1 7.849 0.004 . 1 . . . . 4 . . . 6168 1 32 . 1 1 4 4 NAL H92 H 1 7.437 0.002 . 1 . . . . 4 . . . 6168 1 33 . 1 1 4 4 NAL H1 H 1 9.022 0.003 . 1 . . . . 4 . . . 6168 1 34 . 1 1 4 4 NAL HXT H 1 7.430 0.003 . 1 . . . . 4 . . . 6168 1 35 . 1 1 5 5 ARG HA H 1 3.991 0.002 . 1 . . . . 5 . . . 6168 1 36 . 1 1 5 5 ARG HB2 H 1 1.598 0.003 . 2 . . . . 5 . . . 6168 1 37 . 1 1 5 5 ARG HB3 H 1 1.020 0.004 . 2 . . . . 5 . . . 6168 1 38 . 1 1 5 5 ARG HD2 H 1 2.694 0.005 . 2 . . . . 5 . . . 6168 1 39 . 1 1 5 5 ARG HD3 H 1 2.406 0.007 . 2 . . . . 5 . . . 6168 1 40 . 1 1 5 5 ARG HE H 1 7.083 0.002 . 1 . . . . 5 . . . 6168 1 41 . 1 1 5 5 ARG HG2 H 1 0.775 0.009 . 2 . . . . 5 . . . 6168 1 42 . 1 1 5 5 ARG HG3 H 1 0.466 0.007 . 2 . . . . 5 . . . 6168 1 43 . 1 1 5 5 ARG H H 1 7.221 0.004 . 1 . . . . 5 . . . 6168 1 44 . 1 1 6 6 PHE HA H 1 4.743 0.005 . 1 . . . . 6 . . . 6168 1 45 . 1 1 6 6 PHE HB2 H 1 2.984 0.003 . 1 . . . . 6 . . . 6168 1 46 . 1 1 6 6 PHE HB3 H 1 3.534 0.003 . 1 . . . . 6 . . . 6168 1 47 . 1 1 6 6 PHE HD1 H 1 7.128 0.003 . 1 . . . . 6 . . . 6168 1 48 . 1 1 6 6 PHE HD2 H 1 7.128 0.003 . 1 . . . . 6 . . . 6168 1 49 . 1 1 6 6 PHE HE1 H 1 7.260 0.006 . 1 . . . . 6 . . . 6168 1 50 . 1 1 6 6 PHE HE2 H 1 7.260 0.006 . 1 . . . . 6 . . . 6168 1 51 . 1 1 6 6 PHE H H 1 8.148 0.002 . 1 . . . . 6 . . . 6168 1 52 . 1 1 6 6 PHE HZ H 1 7.253 0.002 . 1 . . . . 6 . . . 6168 1 stop_ save_