data_20086 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 20086 _Entry.Title ; Helical Agonist of Nociceptin (NOP) Receptor ; _Entry.Type 'small molecule structure' _Entry.Version_type original _Entry.Submission_date 2009-07-23 _Entry.Accession_date 2009-07-23 _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 . _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 Timothy Hill . A. . 20086 2 David Fairlie . P. . 20086 3 Huy Hoang . N. . 20086 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 . 'not applicable' 'not applicable' . 20086 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID antagonist . 20086 helical . 20086 nociceptin . 20086 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 20086 coupling_constants 1 20086 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 82 20086 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 . . 2011-07-08 2009-07-03 update BMRB 'update entry citation' 20086 1 . . 2011-06-03 2009-07-03 original author 'orginial release' 20086 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 20087 'nociceptin analogue' 20086 BMRB 20088 'nociceptin analogue' 20086 BMRB 20089 'nociceptin analogue' 20086 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 20086 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21067234 _Citation.Full_citation . _Citation.Title 'Novel Helix-Constrained Nociceptin Derivatives Are Potent Agonists and Antagonists of ERK Phosphorylation and Thermal Analgesia in Mice.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Med. Chem.' _Citation.Journal_name_full 'Journal of medicinal chemistry' _Citation.Journal_volume 53 _Citation.Journal_issue 23 _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 8400 _Citation.Page_last 8408 _Citation.Year 2010 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Rosemary Harrison . S. . 20086 1 2 Gloria Ruiz-Gomez . . . 20086 1 3 Timothy Hill . A. . 20086 1 4 Shiao Chow . Y. . 20086 1 5 Nicholas Shepherd . E. . 20086 1 6 Rink-Jan Lohman . . . 20086 1 7 Giovanni Abbenante . . . 20086 1 8 Huy Hoang . N. . 20086 1 9 David Fairlie . P. . 20086 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 20086 _Assembly.ID 1 _Assembly.Name 'nociceptin Antagonist' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 . _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 'Nociceptin Antagonist' 1 $Nociceptin_Antagonist A . yes native no no . . . 20086 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Nociceptin_Antagonist _Entity.Sf_category entity _Entity.Sf_framecode Nociceptin_Antagonist _Entity.Entry_ID 20086 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Nociceptin_Antagonist _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 FGGFTGKRKSDRKKANQD _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 18 _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_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 . 20086 1 2 . GLY . 20086 1 3 . GLY . 20086 1 4 . PHE . 20086 1 5 . THR . 20086 1 6 . GLY . 20086 1 7 . LYS . 20086 1 8 . ARG . 20086 1 9 . LYS . 20086 1 10 . SER . 20086 1 11 . ASP . 20086 1 12 . ARG . 20086 1 13 . LYS . 20086 1 14 . LYS . 20086 1 15 . ALA . 20086 1 16 . ASN . 20086 1 17 . GLN . 20086 1 18 . ASP . 20086 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 20086 1 . GLY 2 2 20086 1 . GLY 3 3 20086 1 . PHE 4 4 20086 1 . THR 5 5 20086 1 . GLY 6 6 20086 1 . LYS 7 7 20086 1 . ARG 8 8 20086 1 . LYS 9 9 20086 1 . SER 10 10 20086 1 . ASP 11 11 20086 1 . ARG 12 12 20086 1 . LYS 13 13 20086 1 . LYS 14 14 20086 1 . ALA 15 15 20086 1 . ASN 16 16 20086 1 . GLN 17 17 20086 1 . ASP 18 18 20086 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 20086 _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 $Nociceptin_Antagonist . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20086 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 20086 _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 $Nociceptin_Antagonist . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20086 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 20086 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'Nociceptin Antagonist' 'natural abundance' . . 1 $Nociceptin_Antagonist . . 3 . . mM . . . . 20086 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 20086 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 20086 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 20086 _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 3.5 . pH 20086 1 temperature 288 . K 20086 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 20086 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 20086 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 20086 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 20086 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _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 20086 _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 . . . 20086 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 20086 _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 NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20086 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20086 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20086 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 20086 _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 'methyl protons' . . . . ppm 0.0 internal direct 1.00000 . . . . . . . . . 20086 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 20086 _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 . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 20086 1 2 '2D 1H-1H TOCSY' . . . 20086 1 3 '2D DQF-COSY' . . . 20086 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 4.20 0.025 . 1 . . . . 1 PHE HA . 20086 1 2 . 1 1 1 1 PHE HB2 H 1 3.01 0.0035 . 2 . . . . 1 PHE HB2 . 20086 1 3 . 1 1 1 1 PHE HB3 H 1 3.04 0.0035 . 2 . . . . 1 PHE HB3 . 20086 1 4 . 1 1 2 2 GLY H H 1 8.48 0.0035 . 1 . . . . 2 GLY H . 20086 1 5 . 1 1 2 2 GLY HA2 H 1 3.79 0.025 . 1 . . . . 2 GLY HA2 . 20086 1 6 . 1 1 3 3 GLY H H 1 7.81 0.0035 . 1 . . . . 3 GLY H . 20086 1 7 . 1 1 3 3 GLY HA2 H 1 3.67 0.025 . 1 . . . . 3 GLY HA2 . 20086 1 8 . 1 1 4 4 PHE H H 1 8.19 0.0035 . 1 . . . . 4 PHE H . 20086 1 9 . 1 1 4 4 PHE HA H 1 4.51 0.025 . 1 . . . . 4 PHE HA . 20086 1 10 . 1 1 4 4 PHE HB2 H 1 2.93 0.0035 . 2 . . . . 4 PHE HB2 . 20086 1 11 . 1 1 4 4 PHE HB3 H 1 2.86 0.0035 . 2 . . . . 4 PHE HB3 . 20086 1 12 . 1 1 5 5 THR H H 1 8.11 0.0035 . 1 . . . . 5 THR H . 20086 1 13 . 1 1 5 5 THR HA H 1 4.01 0.025 . 1 . . . . 5 THR HA . 20086 1 14 . 1 1 5 5 THR HB H 1 3.98 0.025 . 1 . . . . 5 THR HB . 20086 1 15 . 1 1 6 6 GLY H H 1 7.87 0.0035 . 1 . . . . 6 GLY H . 20086 1 16 . 1 1 6 6 GLY HA2 H 1 3.98 0.025 . 1 . . . . 6 GLY HA2 . 20086 1 17 . 1 1 7 7 LYS H H 1 7.91 0.0035 . 1 . . . . 7 LYS H . 20086 1 18 . 1 1 7 7 LYS HA H 1 4.00 0.025 . 1 . . . . 7 LYS HA . 20086 1 19 . 1 1 7 7 LYS HB2 H 1 1.62 0.025 . 1 . . . . 7 LYS HB2 . 20086 1 20 . 1 1 7 7 LYS HD2 H 1 1.27 0.025 . 2 . . . . 7 LYS HD2 . 20086 1 21 . 1 1 7 7 LYS HD3 H 1 1.35 0.025 . 2 . . . . 7 LYS HD3 . 20086 1 22 . 1 1 7 7 LYS HE2 H 1 2.78 0.025 . 2 . . . . 7 LYS HE2 . 20086 1 23 . 1 1 7 7 LYS HE3 H 1 3.38 0.025 . 2 . . . . 7 LYS HE3 . 20086 1 24 . 1 1 7 7 LYS HG2 H 1 1.09 0.025 . 1 . . . . 7 LYS HG2 . 20086 1 25 . 1 1 8 8 ARG H H 1 8.24 0.0035 . 1 . . . . 8 ARG H . 20086 1 26 . 1 1 8 8 ARG HA H 1 3.88 0.025 . 1 . . . . 8 ARG HA . 20086 1 27 . 1 1 8 8 ARG HB2 H 1 1.64 0.025 . 1 . . . . 8 ARG HB2 . 20086 1 28 . 1 1 8 8 ARG HD2 H 1 2.92 0.025 . 1 . . . . 8 ARG HD2 . 20086 1 29 . 1 1 8 8 ARG HG2 H 1 1.39 0.025 . 2 . . . . 8 ARG HG2 . 20086 1 30 . 1 1 8 8 ARG HG3 H 1 1.50 0.025 . 2 . . . . 8 ARG HG3 . 20086 1 31 . 1 1 9 9 LYS H H 1 7.67 0.0035 . 1 . . . . 9 LYS H . 20086 1 32 . 1 1 9 9 LYS HA H 1 3.85 0.025 . 1 . . . . 9 LYS HA . 20086 1 33 . 1 1 9 9 LYS HB2 H 1 1.66 0.025 . 1 . . . . 9 LYS HB2 . 20086 1 34 . 1 1 9 9 LYS HD2 H 1 1.46 0.025 . 2 . . . . 9 LYS HD2 . 20086 1 35 . 1 1 9 9 LYS HD3 H 1 1.52 0.025 . 2 . . . . 9 LYS HD3 . 20086 1 36 . 1 1 9 9 LYS HE2 H 1 2.74 0.025 . 1 . . . . 9 LYS HE2 . 20086 1 37 . 1 1 9 9 LYS HG2 H 1 1.13 0.025 . 2 . . . . 9 LYS HG2 . 20086 1 38 . 1 1 9 9 LYS HG3 H 1 1.19 0.025 . 2 . . . . 9 LYS HG3 . 20086 1 39 . 1 1 10 10 SER H H 1 8.01 0.0035 . 1 . . . . 10 SER H . 20086 1 40 . 1 1 10 10 SER HA H 1 3.70 0.025 . 1 . . . . 10 SER HA . 20086 1 41 . 1 1 10 10 SER HB2 H 1 3.60 0.025 . 1 . . . . 10 SER HB2 . 20086 1 42 . 1 1 11 11 ASP H H 1 8.62 0.0035 . 1 . . . . 11 ASP H . 20086 1 43 . 1 1 11 11 ASP HA H 1 4.54 0.025 . 1 . . . . 11 ASP HA . 20086 1 44 . 1 1 11 11 ASP HB2 H 1 2.64 0.025 . 2 . . . . 11 ASP HB2 . 20086 1 45 . 1 1 11 11 ASP HB3 H 1 2.52 0.025 . 2 . . . . 11 ASP HB3 . 20086 1 46 . 1 1 12 12 ARG H H 1 7.63 0.0035 . 1 . . . . 12 ARG H . 20086 1 47 . 1 1 12 12 ARG HA H 1 4.04 0.025 . 1 . . . . 12 ARG HA . 20086 1 48 . 1 1 12 12 ARG HB2 H 1 1.66 0.025 . 1 . . . . 12 ARG HB2 . 20086 1 49 . 1 1 12 12 ARG HE H 1 7.06 0.0035 . 1 . . . . 12 ARG HE . 20086 1 50 . 1 1 12 12 ARG HG2 H 1 1.54 0.025 . 1 . . . . 12 ARG HG2 . 20086 1 51 . 1 1 12 12 ARG HG3 H 1 1.44 0.025 . 1 . . . . 12 ARG HG3 . 20086 1 52 . 1 1 13 13 LYS H H 1 7.85 0.0035 . 1 . . . . 13 LYS H . 20086 1 53 . 1 1 13 13 LYS HA H 1 4.03 0.025 . 1 . . . . 13 LYS HA . 20086 1 54 . 1 1 13 13 LYS HB2 H 1 1.69 0.025 . 1 . . . . 13 LYS HB2 . 20086 1 55 . 1 1 13 13 LYS HD2 H 1 1.48 0.025 . 1 . . . . 13 LYS HD2 . 20086 1 56 . 1 1 13 13 LYS HE2 H 1 2.82 0.025 . 1 . . . . 13 LYS HE2 . 20086 1 57 . 1 1 13 13 LYS HG2 H 1 1.16 0.025 . 2 . . . . 13 LYS HG2 . 20086 1 58 . 1 1 13 13 LYS HG3 H 1 1.22 0.025 . 2 . . . . 13 LYS HG3 . 20086 1 59 . 1 1 14 14 LYS H H 1 7.89 0.0035 . 1 . . . . 14 LYS H . 20086 1 60 . 1 1 14 14 LYS HA H 1 3.99 0.025 . 1 . . . . 14 LYS HA . 20086 1 61 . 1 1 14 14 LYS HB2 H 1 2.47 0.025 . 1 . . . . 14 LYS HB2 . 20086 1 62 . 1 1 14 14 LYS HD2 H 1 1.63 0.025 . 1 . . . . 14 LYS HD2 . 20086 1 63 . 1 1 14 14 LYS HE2 H 1 2.58 0.025 . 2 . . . . 14 LYS HE2 . 20086 1 64 . 1 1 14 14 LYS HE3 H 1 3.30 0.025 . 2 . . . . 14 LYS HE3 . 20086 1 65 . 1 1 14 14 LYS HG2 H 1 1.20 0.025 . 2 . . . . 14 LYS HG2 . 20086 1 66 . 1 1 14 14 LYS HG3 H 1 1.38 0.025 . 2 . . . . 14 LYS HG3 . 20086 1 67 . 1 1 15 15 ALA H H 1 8.03 0.0035 . 1 . . . . 15 ALA H . 20086 1 68 . 1 1 15 15 ALA HA H 1 3.87 0.025 . 1 . . . . 15 ALA HA . 20086 1 69 . 1 1 15 15 ALA HB1 H 1 1.25 0.025 . 1 . . . . 15 ALA MB . 20086 1 70 . 1 1 15 15 ALA HB2 H 1 1.25 0.025 . 1 . . . . 15 ALA MB . 20086 1 71 . 1 1 15 15 ALA HB3 H 1 1.25 0.025 . 1 . . . . 15 ALA MB . 20086 1 72 . 1 1 16 16 ASN H H 1 7.78 0.0035 . 1 . . . . 16 ASN H . 20086 1 73 . 1 1 16 16 ASN HA H 1 4.34 0.025 . 1 . . . . 16 ASN HA . 20086 1 74 . 1 1 16 16 ASN HB2 H 1 2.66 0.025 . 1 . . . . 16 ASN HB2 . 20086 1 75 . 1 1 17 17 GLN H H 1 7.95 0.0035 . 1 . . . . 17 GLN H . 20086 1 76 . 1 1 17 17 GLN HA H 1 3.92 0.025 . 1 . . . . 17 GLN HA . 20086 1 77 . 1 1 17 17 GLN HB2 H 1 2.20 0.0035 . 1 . . . . 17 GLN HB2 . 20086 1 78 . 1 1 17 17 GLN HG2 H 1 2.13 0.0035 . 1 . . . . 17 GLN HG2 . 20086 1 79 . 1 1 18 18 ASP H H 1 8.16 0.0035 . 1 . . . . 18 ASP H . 20086 1 80 . 1 1 18 18 ASP HA H 1 4.43 0.025 . 1 . . . . 18 ASP HA . 20086 1 81 . 1 1 18 18 ASP HB2 H 1 2.69 0.025 . 2 . . . . 18 ASP HB2 . 20086 1 82 . 1 1 18 18 ASP HB3 H 1 2.44 0.035 . 2 . . . . 18 ASP HB3 . 20086 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_list_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constant_list_1 _Coupling_constant_list.Entry_ID 20086 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_conditions_1 _Coupling_constant_list.Spectrometer_frequency_1H 600 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID 3 '2D DQF-COSY' . . . 20086 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 2 2 GLY H H 1 1 . 1 1 2 2 GLY HA H 1 1 5.5 . . . . . 1 2 GLY H 1 2 GLY HA . 20086 1 2 3JHNHA . 1 1 3 3 GLY H H 1 1 . 1 1 3 3 GLY HA H 1 1 6.0 . . . . . 1 3 GLY H 1 3 GLY HA . 20086 1 3 3JHNHA . 1 1 4 4 PHE H H 1 1 . 1 1 4 4 PHE HA H 1 1 6.9 . . . . . 1 4 PHE H 1 4 PHE HA . 20086 1 4 3JHNHA . 1 1 5 5 THR H H 1 1 . 1 1 5 5 THR HA H 1 1 6.8 . . . . . 1 5 THR H 1 5 THR HA . 20086 1 5 3JHNHA . 1 1 6 6 GLY H H 1 1 . 1 1 6 6 GLY HA H 1 1 6.2 . . . . . 1 6 GLY H 1 6 GLY HA . 20086 1 6 3JHNHA . 1 1 7 7 LYS H H 1 1 . 1 1 7 7 LYS HA H 1 1 3.9 . . . . . 1 7 LYS H 1 7 LYS HA . 20086 1 7 3JHNHA . 1 1 8 8 ARG H H 1 1 . 1 1 8 8 ARG HA H 1 1 4.0 . . . . . 1 8 ARG H 1 8 ARG HA . 20086 1 8 3JHNHA . 1 1 9 9 LYS H H 1 1 . 1 1 9 9 LYS HA H 1 1 5.4 . . . . . 1 9 LYS H 1 9 LYS HA . 20086 1 9 3JHNHA . 1 1 10 10 SER H H 1 1 . 1 1 10 10 SER HA H 1 1 4.5 . . . . . 1 10 SER H 1 10 SER HA . 20086 1 10 3JHNHA . 1 1 11 11 ASP H H 1 1 . 1 1 11 11 ASP HA H 1 1 4.7 . . . . . 1 11 ASP H 1 11 ASP HA . 20086 1 11 3JHNHA . 1 1 12 12 ARG H H 1 1 . 1 1 12 12 ARG HA H 1 1 5.2 . . . . . 1 12 ARG H 1 12 ARG HA . 20086 1 12 3JHNHA . 1 1 13 13 LYS H H 1 1 . 1 1 13 13 LYS HA H 1 1 6.0 . . . . . 1 13 LYS H 1 13 LYS HA . 20086 1 13 3JHNHA . 1 1 14 14 LYS H H 1 1 . 1 1 14 14 LYS HA H 1 1 4.6 . . . . . 1 14 LYS H 1 14 LYS HA . 20086 1 14 3JHNHA . 1 1 15 15 ALA H H 1 1 . 1 1 15 15 ALA HA H 1 1 4.7 . . . . . 1 15 ALA H 1 15 ALA HA . 20086 1 15 3JHNHA . 1 1 16 16 ASN H H 1 1 . 1 1 16 16 ASN HA H 1 1 5.0 . . . . . 1 16 ASN H 1 16 ASN HA . 20086 1 16 3JHNHA . 1 1 17 17 GLN H H 1 1 . 1 1 17 17 GLN HA H 1 1 5.7 . . . . . 1 17 GLN H 1 17 GLN HA . 20086 1 17 3JHNHA . 1 1 18 18 ASP H H 1 1 . 1 1 18 18 ASP HA H 1 1 6.9 . . . . . 1 18 ASP H 1 18 ASP HA . 20086 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 20086 _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 20 _Conformer_stat_list.Conformer_selection_criteria 'structures with the lowest energy' _Conformer_stat_list.Representative_conformer 20 _Conformer_stat_list.Rep_conformer_selection_criteria 'lowest energy' _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 20086 _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 'simulated annealing' . . . 20086 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 . 20086 1 stop_ save_