data_11554 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11554 _Entry.Title ; Structure of anoplin double mutant R5F T8W in DPC micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-02-10 _Entry.Accession_date 2014-02-11 _Entry.Last_release_date 2014-12-01 _Entry.Original_release_date 2014-12-01 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1.1.61 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Lars Uggerhoej . E . 11554 2 Tanja Poulsen . J . 11554 3 Reinhard Wimmer . . . 11554 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11554 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 88 11554 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 . . 2014-12-01 2014-02-10 original author . 11554 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 11551 'Structure of antimicrobial peptide anoplin in DPC micelles' 11554 BMRB 11552 'Structure of anoplin mutant R5W in DPC micelles' 11554 BMRB 11553 'Structure of anoplin double mutant R5K T8W in DPC micelles' 11554 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 11554 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Rational Design of alpha-helical antimicrobial peptides: DOs and DON'Ts' _Citation.Status submitted _Citation.Type journal _Citation.Journal_abbrev ChemBioChem _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _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.Entry_ID _Citation_author.Citation_ID 1 Lars Uggerhoej . E . 11554 1 2 Tanja Poulsen . J . 11554 1 3 Jens Munk . . . 11554 1 4 Marlene Fredborg . . . 11554 1 5 Teis Sondergaard . E . 11554 1 6 Niels Frimodt-Moeller . . . 11554 1 7 Paul Hansen . R . 11554 1 8 Reinhard Wimmer . . . 11554 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11554 _Assembly.ID 1 _Assembly.Name anoplin _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 'anoplin R5F T8W in DPC micelle' _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 anoplin 1 $anoplin A . yes native no no . . . 11554 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 yes PDB 2MJT . . . . 'Structure from this entry' . 11554 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_anoplin _Entity.Sf_category entity _Entity.Sf_framecode anoplin _Entity.Entry_ID 11554 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name anoplin _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 GLLKFIKWLLX _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'C-terminal amidation' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 11 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _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_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'antimicrobial peptide' 11554 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 GLY . 11554 1 2 2 LEU . 11554 1 3 3 LEU . 11554 1 4 4 LYS . 11554 1 5 5 PHE . 11554 1 6 6 ILE . 11554 1 7 7 LYS . 11554 1 8 8 TRP . 11554 1 9 9 LEU . 11554 1 10 10 LEU . 11554 1 11 11 NH2 . 11554 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 . GLY 1 1 11554 1 . LEU 2 2 11554 1 . LEU 3 3 11554 1 . LYS 4 4 11554 1 . PHE 5 5 11554 1 . ILE 6 6 11554 1 . LYS 7 7 11554 1 . TRP 8 8 11554 1 . LEU 9 9 11554 1 . LEU 10 10 11554 1 . NH2 11 11 11554 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 11554 _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 $anoplin . 200614 organism . 'Anoplius samariensis' 'Anoplius samariensis' . . Eukaryota Metazoa Anoplius samariensis . . . . . . . . . . . . . . . . . . 'double point mutation of naturally occurring peptide' . . 11554 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 11554 _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 $anoplin . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 11554 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 11554 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _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 . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _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 'H2 N' _Chem_comp.Formula_weight 16.023 _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 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _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=1/H3N/h1H3 InChI InChI 1.02b 11554 NH2 N SMILES ACDLabs 10.04 11554 NH2 [NH2] SMILES CACTVS 3.341 11554 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 11554 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 11554 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 11554 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 11554 NH2 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 ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 11554 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 11554 NH2 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 . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 11554 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 11554 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 11554 NH2 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 HN1 no N 1 . 11554 NH2 2 . SING N HN2 no N 2 . 11554 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11554 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 anoplin 'natural abundance' . . 1 $anoplin . protein 3 . . mM . . . . 11554 1 2 DPC '[U-98% 2H]' . . . . . . 150 . . mM . . . . 11554 1 3 'potassium phosphate' 'natural abundance' . . . . . buffer 10 . . mM . . . . 11554 1 4 'sodium azide' 'natural abundance' . . . . . . 2 . . mM . . . . 11554 1 5 H2O 'natural abundance' . . . . . solvent 95 . . % . . . . 11554 1 6 D2O '[U-99% 2H]' . . . . . solvent 5 . . % . . . . 11554 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 11554 _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 6.5 . pH 11554 1 pressure 1 . atm 11554 1 temperature 310.1 . K 11554 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 11554 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 3.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 11554 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 11554 1 processing 11554 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 11554 _Software.ID 2 _Software.Name CARA _Software.Version 1.5.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 11554 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 11554 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 11554 _Software.ID 3 _Software.Name CYANA _Software.Version 2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 11554 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 11554 3 stop_ save_ save_YASARA _Software.Sf_category software _Software.Sf_framecode YASARA _Software.Entry_ID 11554 _Software.ID 4 _Software.Name YASARA _Software.Version 12.1.19 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Yasara Biosciences, Elmar Krieger' . www.yasara.org 11554 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 11554 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 11554 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'RT-TXI probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 11554 _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 spectrometer_1 Bruker Avance . 600 'RT-TXI probe' . . 11554 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 11554 _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 $spectrometer_1 . . . . . . . . . . . . . . . . 11554 1 2 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11554 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11554 1 4 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11554 1 5 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11554 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 11554 _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 C 13 water protons . . . . ppm 4.63 internal indirect 0.25144954 . . . . . . . . . 11554 1 H 1 water protons . . . . ppm 4.63 internal direct 1 . . . . . . . . . 11554 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 11554 _Assigned_chem_shift_list.ID 1 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _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 'spectral resolution' _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' 1 $sample_1 isotropic 11554 1 3 '2D 1H-1H NOESY' 1 $sample_1 isotropic 11554 1 4 '2D 1H-13C HSQC aliphatic' 1 $sample_1 isotropic 11554 1 5 '2D 1H-13C HSQC aromatic' 1 $sample_1 isotropic 11554 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 2 2 LEU HA H 1 4.108 0.01 . . . . . A 2 LEU HA . 11554 1 2 . 1 1 2 2 LEU HB2 H 1 1.709 0.01 . . . . . A 2 LEU HB2 . 11554 1 3 . 1 1 2 2 LEU HD11 H 1 0.991 0.01 . . . . . A 2 LEU HD11 . 11554 1 4 . 1 1 2 2 LEU HD12 H 1 0.991 0.01 . . . . . A 2 LEU HD12 . 11554 1 5 . 1 1 2 2 LEU HD13 H 1 0.991 0.01 . . . . . A 2 LEU HD13 . 11554 1 6 . 1 1 2 2 LEU HD21 H 1 0.91 0.01 . . . . . A 2 LEU HD21 . 11554 1 7 . 1 1 2 2 LEU HD22 H 1 0.91 0.01 . . . . . A 2 LEU HD22 . 11554 1 8 . 1 1 2 2 LEU HD23 H 1 0.91 0.01 . . . . . A 2 LEU HD23 . 11554 1 9 . 1 1 3 3 LEU H H 1 8.935 0.01 . . . . . A 3 LEU H . 11554 1 10 . 1 1 3 3 LEU HA H 1 4.014 0.01 . . . . . A 3 LEU HA . 11554 1 11 . 1 1 3 3 LEU HB2 H 1 1.732 0.01 . . . . . A 3 LEU HB2 . 11554 1 12 . 1 1 3 3 LEU HB3 H 1 1.63 0.01 . . . . . A 3 LEU HB3 . 11554 1 13 . 1 1 3 3 LEU HD11 H 1 0.936 0.01 . . . . . A 3 LEU HD11 . 11554 1 14 . 1 1 3 3 LEU HD12 H 1 0.936 0.01 . . . . . A 3 LEU HD12 . 11554 1 15 . 1 1 3 3 LEU HD13 H 1 0.936 0.01 . . . . . A 3 LEU HD13 . 11554 1 16 . 1 1 3 3 LEU HD21 H 1 0.881 0.01 . . . . . A 3 LEU HD21 . 11554 1 17 . 1 1 3 3 LEU HD22 H 1 0.881 0.01 . . . . . A 3 LEU HD22 . 11554 1 18 . 1 1 3 3 LEU HD23 H 1 0.881 0.01 . . . . . A 3 LEU HD23 . 11554 1 19 . 1 1 4 4 LYS H H 1 7.984 0.01 . . . . . A 4 LYS H . 11554 1 20 . 1 1 4 4 LYS HA H 1 3.897 0.01 . . . . . A 4 LYS HA . 11554 1 21 . 1 1 4 4 LYS HB2 H 1 1.825 0.01 . . . . . A 4 LYS HB2 . 11554 1 22 . 1 1 4 4 LYS HB3 H 1 1.778 0.01 . . . . . A 4 LYS HB3 . 11554 1 23 . 1 1 4 4 LYS HG2 H 1 1.409 0.01 . . . . . A 4 LYS HG2 . 11554 1 24 . 1 1 4 4 LYS HG3 H 1 1.306 0.01 . . . . . A 4 LYS HG3 . 11554 1 25 . 1 1 4 4 LYS HD2 H 1 1.621 0.01 . . . . . A 4 LYS HD2 . 11554 1 26 . 1 1 4 4 LYS HD3 H 1 1.621 0.01 . . . . . A 4 LYS HD3 . 11554 1 27 . 1 1 4 4 LYS HE2 H 1 2.878 0.01 . . . . . A 4 LYS HE2 . 11554 1 28 . 1 1 4 4 LYS HE3 H 1 2.878 0.01 . . . . . A 4 LYS HE3 . 11554 1 29 . 1 1 5 5 PHE H H 1 7.876 0.01 . . . . . A 5 PHE H . 11554 1 30 . 1 1 5 5 PHE HA H 1 4.405 0.01 . . . . . A 5 PHE HA . 11554 1 31 . 1 1 5 5 PHE HB2 H 1 3.312 0.01 . . . . . A 5 PHE HB2 . 11554 1 32 . 1 1 5 5 PHE HB3 H 1 3.248 0.01 . . . . . A 5 PHE HB3 . 11554 1 33 . 1 1 5 5 PHE HD1 H 1 7.163 0.01 . . . . . A 5 PHE HD1 . 11554 1 34 . 1 1 5 5 PHE HD2 H 1 7.163 0.01 . . . . . A 5 PHE HD2 . 11554 1 35 . 1 1 5 5 PHE HE1 H 1 7.213 0.01 . . . . . A 5 PHE HE1 . 11554 1 36 . 1 1 5 5 PHE HE2 H 1 7.213 0.01 . . . . . A 5 PHE HE2 . 11554 1 37 . 1 1 5 5 PHE HZ H 1 7.213 0.01 . . . . . A 5 PHE HZ . 11554 1 38 . 1 1 6 6 ILE H H 1 8.357 0.01 . . . . . A 6 ILE H . 11554 1 39 . 1 1 6 6 ILE HA H 1 3.577 0.01 . . . . . A 6 ILE HA . 11554 1 40 . 1 1 6 6 ILE HB H 1 2.04 0.01 . . . . . A 6 ILE HB . 11554 1 41 . 1 1 6 6 ILE HG12 H 1 1.819 0.01 . . . . . A 6 ILE HG12 . 11554 1 42 . 1 1 6 6 ILE HG13 H 1 1.313 0.01 . . . . . A 6 ILE HG13 . 11554 1 43 . 1 1 6 6 ILE HG21 H 1 0.882 0.01 . . . . . A 6 ILE HG21 . 11554 1 44 . 1 1 6 6 ILE HG22 H 1 0.882 0.01 . . . . . A 6 ILE HG22 . 11554 1 45 . 1 1 6 6 ILE HG23 H 1 0.882 0.01 . . . . . A 6 ILE HG23 . 11554 1 46 . 1 1 6 6 ILE HD11 H 1 0.833 0.01 . . . . . A 6 ILE HD11 . 11554 1 47 . 1 1 6 6 ILE HD12 H 1 0.833 0.01 . . . . . A 6 ILE HD12 . 11554 1 48 . 1 1 6 6 ILE HD13 H 1 0.833 0.01 . . . . . A 6 ILE HD13 . 11554 1 49 . 1 1 7 7 LYS H H 1 8.284 0.01 . . . . . A 7 LYS H . 11554 1 50 . 1 1 7 7 LYS HA H 1 3.795 0.01 . . . . . A 7 LYS HA . 11554 1 51 . 1 1 7 7 LYS HB2 H 1 1.893 0.01 . . . . . A 7 LYS HB2 . 11554 1 52 . 1 1 7 7 LYS HB3 H 1 1.843 0.01 . . . . . A 7 LYS HB3 . 11554 1 53 . 1 1 7 7 LYS HG2 H 1 1.351 0.01 . . . . . A 7 LYS HG2 . 11554 1 54 . 1 1 7 7 LYS HG3 H 1 1.583 0.01 . . . . . A 7 LYS HG3 . 11554 1 55 . 1 1 7 7 LYS HD2 H 1 1.632 0.01 . . . . . A 7 LYS HD2 . 11554 1 56 . 1 1 7 7 LYS HD3 H 1 1.632 0.01 . . . . . A 7 LYS HD3 . 11554 1 57 . 1 1 7 7 LYS HE2 H 1 2.86 0.01 . . . . . A 7 LYS HE2 . 11554 1 58 . 1 1 7 7 LYS HE3 H 1 2.86 0.01 . . . . . A 7 LYS HE3 . 11554 1 59 . 1 1 8 8 TRP H H 1 7.782 0.01 . . . . . A 8 TRP H . 11554 1 60 . 1 1 8 8 TRP HA H 1 4.155 0.01 . . . . . A 8 TRP HA . 11554 1 61 . 1 1 8 8 TRP HB2 H 1 3.265 0.01 . . . . . A 8 TRP HB2 . 11554 1 62 . 1 1 8 8 TRP HB3 H 1 3.536 0.01 . . . . . A 8 TRP HB3 . 11554 1 63 . 1 1 8 8 TRP HD1 H 1 7.266 0.01 . . . . . A 8 TRP HD1 . 11554 1 64 . 1 1 8 8 TRP HE3 H 1 7.247 0.01 . . . . . A 8 TRP HE3 . 11554 1 65 . 1 1 8 8 TRP HZ2 H 1 7.479 0.01 . . . . . A 8 TRP HZ2 . 11554 1 66 . 1 1 8 8 TRP HZ3 H 1 6.837 0.01 . . . . . A 8 TRP HZ3 . 11554 1 67 . 1 1 8 8 TRP HH2 H 1 7.069 0.01 . . . . . A 8 TRP HH2 . 11554 1 68 . 1 1 9 9 LEU H H 1 8.05 0.01 . . . . . A 9 LEU H . 11554 1 69 . 1 1 9 9 LEU HA H 1 3.148 0.01 . . . . . A 9 LEU HA . 11554 1 70 . 1 1 9 9 LEU HB2 H 1 1.538 0.01 . . . . . A 9 LEU HB2 . 11554 1 71 . 1 1 9 9 LEU HB3 H 1 1.428 0.01 . . . . . A 9 LEU HB3 . 11554 1 72 . 1 1 9 9 LEU HD11 H 1 0.717 0.01 . . . . . A 9 LEU HD11 . 11554 1 73 . 1 1 9 9 LEU HD12 H 1 0.717 0.01 . . . . . A 9 LEU HD12 . 11554 1 74 . 1 1 9 9 LEU HD13 H 1 0.717 0.01 . . . . . A 9 LEU HD13 . 11554 1 75 . 1 1 9 9 LEU HD21 H 1 0.717 0.01 . . . . . A 9 LEU HD21 . 11554 1 76 . 1 1 9 9 LEU HD22 H 1 0.717 0.01 . . . . . A 9 LEU HD22 . 11554 1 77 . 1 1 9 9 LEU HD23 H 1 0.717 0.01 . . . . . A 9 LEU HD23 . 11554 1 78 . 1 1 10 10 LEU H H 1 7.559 0.01 . . . . . A 10 LEU H . 11554 1 79 . 1 1 10 10 LEU HA H 1 3.961 0.01 . . . . . A 10 LEU HA . 11554 1 80 . 1 1 10 10 LEU HB2 H 1 1.652 0.01 . . . . . A 10 LEU HB2 . 11554 1 81 . 1 1 10 10 LEU HB3 H 1 1.493 0.01 . . . . . A 10 LEU HB3 . 11554 1 82 . 1 1 10 10 LEU HG H 1 1.761 0.01 . . . . . A 10 LEU HG . 11554 1 83 . 1 1 10 10 LEU HD11 H 1 0.78 0.01 . . . . . A 10 LEU HD11 . 11554 1 84 . 1 1 10 10 LEU HD12 H 1 0.78 0.01 . . . . . A 10 LEU HD12 . 11554 1 85 . 1 1 10 10 LEU HD13 H 1 0.78 0.01 . . . . . A 10 LEU HD13 . 11554 1 86 . 1 1 10 10 LEU HD21 H 1 0.748 0.01 . . . . . A 10 LEU HD21 . 11554 1 87 . 1 1 10 10 LEU HD22 H 1 0.748 0.01 . . . . . A 10 LEU HD22 . 11554 1 88 . 1 1 10 10 LEU HD23 H 1 0.748 0.01 . . . . . A 10 LEU HD23 . 11554 1 stop_ save_