data_21008 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 21008 _Entry.Title ; LPS bound structure of Temporin-1Tl ; _Entry.Type 'small molecule structure' _Entry.Version_type original _Entry.Submission_date 2011-04-27 _Entry.Accession_date 2011-04-27 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.111 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'A short antimicrobial peptide from frog skin' _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 Surajit Bhattacharyya . . . 21008 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 21008 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'antimicrobial peptide' . 21008 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 21008 conformer_family_coord_set 1 21008 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 98 21008 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 2 . . 2012-06-28 2011-04-27 update BMRB 'coordinate file not annotated' 21008 1 . . 2011-07-11 2011-04-27 original author 'original release' 21008 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 21005 'related peptides' 21008 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 21008 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21586570 _Citation.Full_citation . _Citation.Title 'NMR Structures and Interactions of Temporin-1Tl and Temporin-1Tb with Lipopolysaccharide Micelles: MECHANISTIC INSIGHTS INTO OUTER MEMBRANE PERMEABILIZATION AND SYNERGISTIC ACTIVITY' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 286 _Citation.Journal_issue 27 _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 24394 _Citation.Page_last 24406 _Citation.Year 2011 _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 Anirban Bhunia . . . 21008 1 2 Rathi Saravanan . . . 21008 1 3 Harini Mohanram . . . 21008 1 4 Maria Mangoni . L. . 21008 1 5 Surajit Bhattacharjya . . . 21008 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 21008 _Assembly.ID 1 _Assembly.Name TemporinL _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 'homodimer of two helices' _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 'TemporinL, chain 1' 1 $TemporinL_dimer A . yes native no no . . . 21008 1 2 'TemporinL, chain 2' 1 $TemporinL_dimer B . yes native no no . . . 21008 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_TemporinL_dimer _Entity.Sf_category entity _Entity.Sf_framecode TemporinL_dimer _Entity.Entry_ID 21008 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _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 FVQWFSKFLGRIL _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _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 13 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3838.507 _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 . PHE . 21008 1 2 . VAL . 21008 1 3 . GLN . 21008 1 4 . TRP . 21008 1 5 . PHE . 21008 1 6 . SER . 21008 1 7 . LYS . 21008 1 8 . PHE . 21008 1 9 . LEU . 21008 1 10 . GLY . 21008 1 11 . ARG . 21008 1 12 . ILE . 21008 1 13 . LEU . 21008 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 . PHE 1 1 21008 1 . VAL 2 2 21008 1 . GLN 3 3 21008 1 . TRP 4 4 21008 1 . PHE 5 5 21008 1 . SER 6 6 21008 1 . LYS 7 7 21008 1 . PHE 8 8 21008 1 . LEU 9 9 21008 1 . GLY 10 10 21008 1 . ARG 11 11 21008 1 . ILE 12 12 21008 1 . LEU 13 13 21008 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 21008 _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 $TemporinL_dimer . 8407 organism . 'Rana temporaria' 'common frog' . . Eukaryota Metazoa Rana temporaria . . . . . . . . . . . . . . . . . . . . . 21008 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 21008 _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 $TemporinL_dimer . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 21008 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 21008 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5mM TemporinL and 14.5micro molar of E.coli LPS' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 TemporinL 'natural abundance' . . 1 $TemporinL_dimer . . 0.5 . . mM . . . . 21008 1 2 LPS 'natural abundance' . . . . . . 14.5 . . microM . . . . 21008 1 3 H20 'natural abundance' . . . . . . 90 . . % . . . . 21008 1 4 D20 'natural abundance' . . . . . . 10 . . % . . . . 21008 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 21008 _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 4.5 . pH 21008 1 temperature 290 . K 21008 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 21008 _Software.ID 1 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 21008 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 21008 1 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 21008 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _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 21008 _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 AMX . 600 . . . 21008 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 21008 _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 . . . . . . . . . . . . . . . . 21008 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 21008 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_1H _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode 1H _Chem_shift_reference.Entry_ID 21008 _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 DSS 'methylene protons' . . . . ppm 0 internal direct 1 . . . . . . . . . 21008 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_temporinL _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode temporinL _Assigned_chem_shift_list.Entry_ID 21008 _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 $1H _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 2 '2D 1H-1H NOESY' . . . 21008 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 PHE HA H 1 4.030 0.003 . 1 . . . . 1 PHE HA . 21008 1 2 . 1 1 1 1 PHE HB2 H 1 3.172 0.004 . 2 . . . . 1 PHE HB . 21008 1 3 . 1 1 1 1 PHE HB3 H 1 3.172 0.004 . 2 . . . . 1 PHE HB . 21008 1 4 . 1 1 1 1 PHE HD1 H 1 7.219 0.001 . 3 . . . . 1 PHE HD . 21008 1 5 . 1 1 1 1 PHE HD2 H 1 7.219 0.001 . 3 . . . . 1 PHE HD . 21008 1 6 . 1 1 1 1 PHE HE1 H 1 7.356 0.002 . 3 . . . . 1 PHE HE . 21008 1 7 . 1 1 1 1 PHE HE2 H 1 7.356 0.002 . 3 . . . . 1 PHE HE . 21008 1 8 . 1 1 2 2 VAL H H 1 8.609 0.022 . 1 . . . . 2 VAL H . 21008 1 9 . 1 1 2 2 VAL HA H 1 4.720 0.057 . 1 . . . . 2 VAL HA . 21008 1 10 . 1 1 2 2 VAL HB H 1 1.613 0.030 . 1 . . . . 2 VAL HB . 21008 1 11 . 1 1 2 2 VAL HG11 H 1 0.734 0.019 . 2 . . . . 2 VAL HG1 . 21008 1 12 . 1 1 2 2 VAL HG12 H 1 0.734 0.019 . 2 . . . . 2 VAL HG1 . 21008 1 13 . 1 1 2 2 VAL HG13 H 1 0.734 0.019 . 2 . . . . 2 VAL HG1 . 21008 1 14 . 1 1 2 2 VAL HG21 H 1 0.849 0.003 . 2 . . . . 2 VAL HG2 . 21008 1 15 . 1 1 2 2 VAL HG22 H 1 0.849 0.003 . 2 . . . . 2 VAL HG2 . 21008 1 16 . 1 1 2 2 VAL HG23 H 1 0.849 0.003 . 2 . . . . 2 VAL HG2 . 21008 1 17 . 1 1 3 3 GLN H H 1 8.440 0.028 . 1 . . . . 3 GLN H . 21008 1 18 . 1 1 3 3 GLN HA H 1 4.423 0.007 . 1 . . . . 3 GLN HA . 21008 1 19 . 1 1 3 3 GLN HB2 H 1 2.269 0.006 . 2 . . . . 3 GLN HB2 . 21008 1 20 . 1 1 3 3 GLN HB3 H 1 2.046 0.013 . 2 . . . . 3 GLN HB3 . 21008 1 21 . 1 1 3 3 GLN HG2 H 1 2.185 0.005 . 2 . . . . 3 GLN HG . 21008 1 22 . 1 1 3 3 GLN HG3 H 1 2.185 0.005 . 2 . . . . 3 GLN HG . 21008 1 23 . 1 1 4 4 TRP H H 1 8.256 0.013 . 1 . . . . 4 TRP H . 21008 1 24 . 1 1 4 4 TRP HA H 1 4.149 0.003 . 1 . . . . 4 TRP HA . 21008 1 25 . 1 1 4 4 TRP HB2 H 1 1.849 0.005 . 2 . . . . 4 TRP HB . 21008 1 26 . 1 1 4 4 TRP HB3 H 1 1.849 0.005 . 2 . . . . 4 TRP HB . 21008 1 27 . 1 1 4 4 TRP HD1 H 1 7.211 0.016 . 1 . . . . 4 TRP HD1 . 21008 1 28 . 1 1 4 4 TRP HE1 H 1 10.155 0.012 . 1 . . . . 4 TRP HE1 . 21008 1 29 . 1 1 4 4 TRP HE3 H 1 7.555 0.018 . 1 . . . . 4 TRP HE3 . 21008 1 30 . 1 1 4 4 TRP HZ2 H 1 7.481 0.007 . 1 . . . . 4 TRP HZ2 . 21008 1 31 . 1 1 4 4 TRP HZ3 H 1 7.103 0.004 . 1 . . . . 4 TRP HZ3 . 21008 1 32 . 1 1 4 4 TRP HH2 H 1 7.134 0.004 . 1 . . . . 4 TRP HH2 . 21008 1 33 . 1 1 5 5 PHE H H 1 7.873 0.016 . 1 . . . . 5 PHE H . 21008 1 34 . 1 1 5 5 PHE HA H 1 4.485 0.007 . 1 . . . . 5 PHE HA . 21008 1 35 . 1 1 5 5 PHE HB2 H 1 2.861 0.015 . 2 . . . . 5 PHE HB2 . 21008 1 36 . 1 1 5 5 PHE HB3 H 1 2.901 0.013 . 2 . . . . 5 PHE HB3 . 21008 1 37 . 1 1 5 5 PHE HE1 H 1 7.348 0.006 . 3 . . . . 5 PHE HE . 21008 1 38 . 1 1 5 5 PHE HE2 H 1 7.348 0.006 . 3 . . . . 5 PHE HE . 21008 1 39 . 1 1 6 6 SER H H 1 8.469 0.005 . 1 . . . . 6 SER H . 21008 1 40 . 1 1 6 6 SER HA H 1 3.935 0.009 . 1 . . . . 6 SER HA . 21008 1 41 . 1 1 6 6 SER HB2 H 1 3.730 0.004 . 2 . . . . 6 SER HB2 . 21008 1 42 . 1 1 6 6 SER HB3 H 1 3.825 0.012 . 2 . . . . 6 SER HB3 . 21008 1 43 . 1 1 7 7 LYS H H 1 8.256 0.031 . 1 . . . . 7 LYS H . 21008 1 44 . 1 1 7 7 LYS HA H 1 4.179 0.007 . 1 . . . . 7 LYS HA . 21008 1 45 . 1 1 7 7 LYS HB2 H 1 2.977 0.026 . 2 . . . . 7 LYS HB2 . 21008 1 46 . 1 1 7 7 LYS HB3 H 1 2.782 0.010 . 2 . . . . 7 LYS HB3 . 21008 1 47 . 1 1 7 7 LYS HG2 H 1 1.232 0.007 . 2 . . . . 7 LYS HG . 21008 1 48 . 1 1 7 7 LYS HG3 H 1 1.232 0.007 . 2 . . . . 7 LYS HG . 21008 1 49 . 1 1 7 7 LYS HD2 H 1 1.616 0.019 . 2 . . . . 7 LYS HD . 21008 1 50 . 1 1 7 7 LYS HD3 H 1 1.616 0.019 . 2 . . . . 7 LYS HD . 21008 1 51 . 1 1 8 8 PHE H H 1 8.194 0.022 . 1 . . . . 8 PHE H . 21008 1 52 . 1 1 8 8 PHE HA H 1 4.599 0.003 . 1 . . . . 8 PHE HA . 21008 1 53 . 1 1 8 8 PHE HB2 H 1 3.126 0.041 . 2 . . . . 8 PHE HB2 . 21008 1 54 . 1 1 8 8 PHE HB3 H 1 3.005 0.060 . 2 . . . . 8 PHE HB3 . 21008 1 55 . 1 1 8 8 PHE HE1 H 1 7.347 0.001 . 3 . . . . 8 PHE HE . 21008 1 56 . 1 1 8 8 PHE HE2 H 1 7.347 0.001 . 3 . . . . 8 PHE HE . 21008 1 57 . 1 1 9 9 LEU H H 1 8.149 0.114 . 1 . . . . 9 LEU H . 21008 1 58 . 1 1 9 9 LEU HA H 1 4.307 0.035 . 1 . . . . 9 LEU HA . 21008 1 59 . 1 1 9 9 LEU HB2 H 1 1.577 0.015 . 2 . . . . 9 LEU HB . 21008 1 60 . 1 1 9 9 LEU HB3 H 1 1.577 0.015 . 2 . . . . 9 LEU HB . 21008 1 61 . 1 1 9 9 LEU HG H 1 1.551 0.081 . 1 . . . . 9 LEU HG . 21008 1 62 . 1 1 9 9 LEU HD11 H 1 0.906 0.002 . 2 . . . . 9 LEU HD1 . 21008 1 63 . 1 1 9 9 LEU HD12 H 1 0.906 0.002 . 2 . . . . 9 LEU HD1 . 21008 1 64 . 1 1 9 9 LEU HD13 H 1 0.906 0.002 . 2 . . . . 9 LEU HD1 . 21008 1 65 . 1 1 9 9 LEU HD21 H 1 0.847 0.002 . 2 . . . . 9 LEU HD2 . 21008 1 66 . 1 1 9 9 LEU HD22 H 1 0.847 0.002 . 2 . . . . 9 LEU HD2 . 21008 1 67 . 1 1 9 9 LEU HD23 H 1 0.847 0.002 . 2 . . . . 9 LEU HD2 . 21008 1 68 . 1 1 10 10 GLY H H 1 8.162 0.007 . 1 . . . . 10 GLY H . 21008 1 69 . 1 1 10 10 GLY HA2 H 1 3.845 0.005 . 2 . . . . 10 GLY HA . 21008 1 70 . 1 1 10 10 GLY HA3 H 1 3.845 0.005 . 2 . . . . 10 GLY HA . 21008 1 71 . 1 1 11 11 ARG H H 1 8.069 0.021 . 1 . . . . 11 ARG H . 21008 1 72 . 1 1 11 11 ARG HA H 1 4.339 0.014 . 1 . . . . 11 ARG HA . 21008 1 73 . 1 1 11 11 ARG HB2 H 1 1.741 0.007 . 2 . . . . 11 ARG HB2 . 21008 1 74 . 1 1 11 11 ARG HB3 H 1 1.837 0.008 . 2 . . . . 11 ARG HB3 . 21008 1 75 . 1 1 11 11 ARG HG2 H 1 1.581 0.005 . 2 . . . . 11 ARG HG . 21008 1 76 . 1 1 11 11 ARG HG3 H 1 1.581 0.005 . 2 . . . . 11 ARG HG . 21008 1 77 . 1 1 11 11 ARG HD2 H 1 3.164 0.003 . 2 . . . . 11 ARG HD . 21008 1 78 . 1 1 11 11 ARG HD3 H 1 3.164 0.003 . 2 . . . . 11 ARG HD . 21008 1 79 . 1 1 12 12 ILE H H 1 8.320 0.029 . 1 . . . . 12 ILE H . 21008 1 80 . 1 1 12 12 ILE HA H 1 4.160 0.006 . 1 . . . . 12 ILE HA . 21008 1 81 . 1 1 12 12 ILE HB H 1 1.845 0.004 . 1 . . . . 12 ILE HB . 21008 1 82 . 1 1 12 12 ILE HG12 H 1 1.496 0.004 . 2 . . . . 12 ILE HG12 . 21008 1 83 . 1 1 12 12 ILE HG21 H 1 1.184 0.015 . 1 . . . . 12 ILE HG23 . 21008 1 84 . 1 1 12 12 ILE HG22 H 1 1.184 0.015 . 1 . . . . 12 ILE HG23 . 21008 1 85 . 1 1 12 12 ILE HG23 H 1 1.184 0.015 . 1 . . . . 12 ILE HG23 . 21008 1 86 . 1 1 12 12 ILE HD11 H 1 0.888 0.008 . 1 . . . . 12 ILE HD . 21008 1 87 . 1 1 12 12 ILE HD12 H 1 0.888 0.008 . 1 . . . . 12 ILE HD . 21008 1 88 . 1 1 12 12 ILE HD13 H 1 0.888 0.008 . 1 . . . . 12 ILE HD . 21008 1 89 . 1 1 13 13 LEU H H 1 8.292 0.148 . 1 . . . . 13 LEU H . 21008 1 90 . 1 1 13 13 LEU HA H 1 4.312 0.008 . 1 . . . . 13 LEU HA . 21008 1 91 . 1 1 13 13 LEU HB2 H 1 1.618 0.018 . 2 . . . . 13 LEU HB . 21008 1 92 . 1 1 13 13 LEU HB3 H 1 1.618 0.018 . 2 . . . . 13 LEU HB . 21008 1 93 . 1 1 13 13 LEU HD11 H 1 0.864 0.005 . 2 . . . . 13 LEU HD1 . 21008 1 94 . 1 1 13 13 LEU HD12 H 1 0.864 0.005 . 2 . . . . 13 LEU HD1 . 21008 1 95 . 1 1 13 13 LEU HD13 H 1 0.864 0.005 . 2 . . . . 13 LEU HD1 . 21008 1 96 . 1 1 13 13 LEU HD21 H 1 0.852 0.008 . 2 . . . . 13 LEU HD2 . 21008 1 97 . 1 1 13 13 LEU HD22 H 1 0.852 0.008 . 2 . . . . 13 LEU HD2 . 21008 1 98 . 1 1 13 13 LEU HD23 H 1 0.852 0.008 . 2 . . . . 13 LEU HD2 . 21008 1 stop_ save_ ############################## # Structure determinations # ############################## ########################## # Conformer statistics # ########################## save_conformer_statistics _Conformer_stat_list.Sf_category conformer_statistics _Conformer_stat_list.Sf_framecode conformer_statistics _Conformer_stat_list.Entry_ID 21008 _Conformer_stat_list.ID 1 _Conformer_stat_list.Text_data_format . _Conformer_stat_list.Text_data . _Conformer_stat_list.Original_conformer_stats_file_ID . _Conformer_stat_list.Conf_family_coord_set_ID 1 _Conformer_stat_list.Conf_family_coord_set_label $ensemble_coordinates _Conformer_stat_list.Representative_conformer_ID . _Conformer_stat_list.Representative_conformer_label . _Conformer_stat_list.Conformer_calculated_total_num 100 _Conformer_stat_list.Conformer_submitted_total_num 10 _Conformer_stat_list.Conformer_selection_criteria 'structures with the lowest energy' _Conformer_stat_list.Representative_conformer 1 _Conformer_stat_list.Rep_conformer_selection_criteria 'closest to the average' _Conformer_stat_list.Statistical_struct_param_details . _Conformer_stat_list.Details . save_ ##################################### # Conformer family coordinate set # ##################################### save_ensemble_coordinates _Conformer_family_coord_set.Sf_category conformer_family_coord_set _Conformer_family_coord_set.Sf_framecode ensemble_coordinates _Conformer_family_coord_set.Entry_ID 21008 _Conformer_family_coord_set.ID 1 _Conformer_family_coord_set.File_name . _Conformer_family_coord_set.Constraints_PDB_file_ID . _Conformer_family_coord_set.PDB_accession_code . _Conformer_family_coord_set.Sample_condition_list_ID 1 _Conformer_family_coord_set.Sample_condition_list_label $sample_conditions_1 _Conformer_family_coord_set.Atom_site_uncertainty_desc . _Conformer_family_coord_set.Atom_site_ordered_flag_desc . _Conformer_family_coord_set.Details . loop_ _Conformer_family_refinement.Refine_method _Conformer_family_refinement.Refine_details _Conformer_family_refinement.Software_ID _Conformer_family_refinement.Software_label _Conformer_family_refinement.Entry_ID _Conformer_family_refinement.Conformer_family_coord_set_ID 'DGSA-distance geometry simulated annealing' . . . 21008 1 stop_ loop_ _Conformer_family_coord_set_expt.Experiment_ID _Conformer_family_coord_set_expt.Experiment_name _Conformer_family_coord_set_expt.Sample_ID _Conformer_family_coord_set_expt.Sample_label _Conformer_family_coord_set_expt.Sample_state _Conformer_family_coord_set_expt.Entry_ID _Conformer_family_coord_set_expt.Conformer_family_coord_set_ID . . 1 $sample_1 . 21008 1 stop_ save_