data_20105 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 20105 _Entry.Title ; BI-32169 ; _Entry.Type 'small molecule structure' _Entry.Version_type original _Entry.Submission_date 2009-10-20 _Entry.Accession_date 2009-10-20 _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 'PDB in standard format; shift lists from Sparky; and constraints from CYANA 2.1.' _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 'Thomas A.' Knappe . . . 20105 2 Uwe Linne . . . 20105 3 Xiulan Xie . . . 20105 4 'Mohamed A.' Marahiel . . . 20105 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Philipps University Marburg' . 20105 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Antagonist . 20105 'disulfide bridge' . 20105 'glucagon receptor' . 20105 'isopeptide bond' . 20105 'lasso peptide' . 20105 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 20105 conformer_family_coord_set 1 20105 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 108 20105 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 . . 2010-03-01 2009-10-20 update BMRB 'completed entry citation' 20105 1 . . 2010-01-06 2009-10-20 original author 'original release' 20105 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 20014 Capistruin 20105 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 20105 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20043911 _Citation.Full_citation . _Citation.Title 'The glucagon receptor antagonist BI-32169 constitutes a new class of lasso peptides.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS Lett.' _Citation.Journal_name_full 'FEBS letters' _Citation.Journal_volume 584 _Citation.Journal_issue 4 _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 785 _Citation.Page_last 789 _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 Thomas Knappe . A. . 20105 1 2 Uwe Linne . . . 20105 1 3 Xiulan Xie . . . 20105 1 4 Mohamed Marahiel . A. . 20105 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 20105 _Assembly.ID 1 _Assembly.Name BI _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 BI 1 $BI-32169 A . yes native no no . . . 20105 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 6 6 SG . 1 . 1 CYS 19 19 SG . . . . . . . . . . 20105 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_BI-32169 _Entity.Sf_category entity _Entity.Sf_framecode BI-32169 _Entity.Entry_ID 20105 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name BI-32169 _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 GLPWGCPSDIPGWNTPWAC _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 19 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _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 2014-05-12 loop_ _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID no PDB 3NJW . "First High Resolution Crystal Structure Of A Lasso Peptide" . . . . . 100.00 19 100.00 100.00 5.01e-04 . . . . 20105 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'glucagon receptor antagonist' 20105 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 . GLY . 20105 1 2 . LEU . 20105 1 3 . PRO . 20105 1 4 . TRP . 20105 1 5 . GLY . 20105 1 6 . CYS . 20105 1 7 . PRO . 20105 1 8 . SER . 20105 1 9 . ASP . 20105 1 10 . ILE . 20105 1 11 . PRO . 20105 1 12 . GLY . 20105 1 13 . TRP . 20105 1 14 . ASN . 20105 1 15 . THR . 20105 1 16 . PRO . 20105 1 17 . TRP . 20105 1 18 . ALA . 20105 1 19 . CYS . 20105 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 20105 1 . LEU 2 2 20105 1 . PRO 3 3 20105 1 . TRP 4 4 20105 1 . GLY 5 5 20105 1 . CYS 6 6 20105 1 . PRO 7 7 20105 1 . SER 8 8 20105 1 . ASP 9 9 20105 1 . ILE 10 10 20105 1 . PRO 11 11 20105 1 . GLY 12 12 20105 1 . TRP 13 13 20105 1 . ASN 14 14 20105 1 . THR 15 15 20105 1 . PRO 16 16 20105 1 . TRP 17 17 20105 1 . ALA 18 18 20105 1 . CYS 19 19 20105 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 20105 _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 $BI-32169 . 1931 organism . 'Streptomyces sp.' 'Streptomyces sp.' . . Eubacteria . Streptomyces 'Streptomyces sp.' . . . . . . . . . . . . . . . . . . . . . 20105 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 20105 _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 $BI-32169 . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20105 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 20105 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system DMSO _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 BI-32169 'natural abundance' . . 1 $BI-32169 . . . 3 5 mM . . . . 20105 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 20105 _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 . . pH 20105 1 temperature 313 . K 20105 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 20105 _Software.ID 1 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 20105 1 'Guntert, Mumenthaler and Wuthrich' . . 20105 1 Tripos . . 20105 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 20105 1 'geometry optimization' 20105 1 'structure solution' 20105 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 20105 _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 20105 _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 . . . 20105 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 20105 _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 DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20105 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20105 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20105 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 20105 _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 DMSO-d6 'methyl protons' . . . . ppm 2.49 internal direct 1.000000000 . . . . . . . . . 20105 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 20105 _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 DQF-COSY' . . . 20105 1 2 '2D 1H-1H TOCSY' . . . 20105 1 3 '2D 1H-1H NOESY' . . . 20105 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 GLY H H 1 8.673 0.005 . 1 . . . . 1 G H . 20105 1 2 . 1 1 1 1 GLY HA2 H 1 3.329 0.005 . 2 . . . . 1 G HA2 . 20105 1 3 . 1 1 1 1 GLY HA3 H 1 4.366 0.003 . 2 . . . . 1 G HA3 . 20105 1 4 . 1 1 2 2 LEU H H 1 9.004 0.002 . 1 . . . . 2 L H . 20105 1 5 . 1 1 2 2 LEU HA H 1 4.868 0.003 . 1 . . . . 2 L HA . 20105 1 6 . 1 1 2 2 LEU HB3 H 1 1.951 0.003 . 2 . . . . 2 L HB3 . 20105 1 7 . 1 1 2 2 LEU HD11 H 1 0.984 0.003 . 2 . . . . 2 L QD1 . 20105 1 8 . 1 1 2 2 LEU HD12 H 1 0.984 0.003 . 2 . . . . 2 L QD1 . 20105 1 9 . 1 1 2 2 LEU HD13 H 1 0.984 0.003 . 2 . . . . 2 L QD1 . 20105 1 10 . 1 1 2 2 LEU HD21 H 1 0.861 0.010 . 2 . . . . 2 L QD2 . 20105 1 11 . 1 1 2 2 LEU HD22 H 1 0.861 0.010 . 2 . . . . 2 L QD2 . 20105 1 12 . 1 1 2 2 LEU HD23 H 1 0.861 0.010 . 2 . . . . 2 L QD2 . 20105 1 13 . 1 1 2 2 LEU HG H 1 1.812 0.002 . 1 . . . . 2 L HG . 20105 1 14 . 1 1 3 3 PRO HA H 1 4.059 0.004 . 1 . . . . 3 P HA . 20105 1 15 . 1 1 3 3 PRO HB2 H 1 1.480 0.002 . 2 . . . . 3 P HB2 . 20105 1 16 . 1 1 3 3 PRO HB3 H 1 1.848 0.002 . 2 . . . . 3 P HB3 . 20105 1 17 . 1 1 3 3 PRO HD2 H 1 3.525 0.002 . 2 . . . . 3 P HD2 . 20105 1 18 . 1 1 3 3 PRO HD3 H 1 3.319 0.002 . 2 . . . . 3 P HD3 . 20105 1 19 . 1 1 3 3 PRO HG2 H 1 1.693 0.004 . 2 . . . . 3 P HG2 . 20105 1 20 . 1 1 3 3 PRO HG3 H 1 1.762 0.005 . 2 . . . . 3 P HG3 . 20105 1 21 . 1 1 4 4 TRP H H 1 6.163 0.002 . 1 . . . . 4 W H . 20105 1 22 . 1 1 4 4 TRP HA H 1 4.900 0.001 . 1 . . . . 4 W HA . 20105 1 23 . 1 1 4 4 TRP HB2 H 1 3.030 0.012 . 2 . . . . 4 W HB2 . 20105 1 24 . 1 1 4 4 TRP HB3 H 1 2.975 0.008 . 2 . . . . 4 W HB3 . 20105 1 25 . 1 1 4 4 TRP HD1 H 1 7.034 0.002 . 1 . . . . 4 W HD1 . 20105 1 26 . 1 1 4 4 TRP HE1 H 1 10.798 0.003 . 1 . . . . 4 W HE1 . 20105 1 27 . 1 1 4 4 TRP HE3 H 1 7.541 0.001 . 1 . . . . 4 W HE3 . 20105 1 28 . 1 1 4 4 TRP HZ2 H 1 7.319 0.000 . 1 . . . . 4 W HZ2 . 20105 1 29 . 1 1 5 5 GLY H H 1 8.655 0.001 . 1 . . . . 5 G H . 20105 1 30 . 1 1 5 5 GLY HA2 H 1 3.308 0.008 . 2 . . . . 5 G HA2 . 20105 1 31 . 1 1 5 5 GLY HA3 H 1 3.905 0.004 . 2 . . . . 5 G HA3 . 20105 1 32 . 1 1 6 6 CYS H H 1 7.212 0.002 . 1 . . . . 6 C H . 20105 1 33 . 1 1 6 6 CYS HA H 1 4.864 0.003 . 1 . . . . 6 C HA . 20105 1 34 . 1 1 6 6 CYS HB2 H 1 2.226 0.002 . 2 . . . . 6 C HB2 . 20105 1 35 . 1 1 6 6 CYS HB3 H 1 3.331 0.001 . 2 . . . . 6 C HB3 . 20105 1 36 . 1 1 7 7 PRO HA H 1 4.691 0.001 . 1 . . . . 7 P HA . 20105 1 37 . 1 1 7 7 PRO HB2 H 1 1.819 0.000 . 2 . . . . 7 P HB2 . 20105 1 38 . 1 1 7 7 PRO HB3 H 1 2.148 0.001 . 2 . . . . 7 P HB3 . 20105 1 39 . 1 1 7 7 PRO HG3 H 1 1.886 0.002 . 2 . . . . 7 P HG3 . 20105 1 40 . 1 1 8 8 SER H H 1 6.082 0.002 . 1 . . . . 8 S H . 20105 1 41 . 1 1 8 8 SER HA H 1 5.393 0.003 . 1 . . . . 8 S HA . 20105 1 42 . 1 1 8 8 SER HB2 H 1 3.850 0.002 . 2 . . . . 8 S HB2 . 20105 1 43 . 1 1 8 8 SER HB3 H 1 3.475 0.001 . 2 . . . . 8 S HB3 . 20105 1 44 . 1 1 9 9 ASP H H 1 7.700 0.001 . 1 . . . . 9 D H . 20105 1 45 . 1 1 9 9 ASP HA H 1 4.732 0.008 . 1 . . . . 9 D HA . 20105 1 46 . 1 1 9 9 ASP HB2 H 1 3.533 0.003 . 2 . . . . 9 D HB2 . 20105 1 47 . 1 1 9 9 ASP HB3 H 1 2.514 0.002 . 2 . . . . 9 D HB3 . 20105 1 48 . 1 1 10 10 ILE H H 1 8.221 0.002 . 1 . . . . 10 I H . 20105 1 49 . 1 1 10 10 ILE HA H 1 3.678 0.001 . 1 . . . . 10 I HA . 20105 1 50 . 1 1 10 10 ILE HB H 1 1.845 0.003 . 1 . . . . 10 I HB . 20105 1 51 . 1 1 10 10 ILE HD11 H 1 0.889 0.005 . 2 . . . . 10 I QD1 . 20105 1 52 . 1 1 10 10 ILE HD12 H 1 0.889 0.005 . 2 . . . . 10 I QD1 . 20105 1 53 . 1 1 10 10 ILE HD13 H 1 0.889 0.005 . 2 . . . . 10 I QD1 . 20105 1 54 . 1 1 10 10 ILE HG12 H 1 1.176 0.003 . 2 . . . . 10 I HG12 . 20105 1 55 . 1 1 10 10 ILE HG13 H 1 1.716 0.012 . 2 . . . . 10 I HG13 . 20105 1 56 . 1 1 10 10 ILE HG21 H 1 0.803 0.002 . 2 . . . . 10 I QG2 . 20105 1 57 . 1 1 10 10 ILE HG22 H 1 0.803 0.002 . 2 . . . . 10 I QG2 . 20105 1 58 . 1 1 10 10 ILE HG23 H 1 0.803 0.002 . 2 . . . . 10 I QG2 . 20105 1 59 . 1 1 11 11 PRO HA H 1 4.280 0.001 . 1 . . . . 11 P HA . 20105 1 60 . 1 1 11 11 PRO HB2 H 1 1.630 0.003 . 2 . . . . 11 P HB2 . 20105 1 61 . 1 1 11 11 PRO HB3 H 1 2.138 0.000 . 2 . . . . 11 P HB3 . 20105 1 62 . 1 1 11 11 PRO HD2 H 1 3.121 0.002 . 2 . . . . 11 P HD2 . 20105 1 63 . 1 1 11 11 PRO HD3 H 1 3.681 0.001 . 2 . . . . 11 P HD3 . 20105 1 64 . 1 1 12 12 GLY H H 1 7.504 0.003 . 1 . . . . 12 G H . 20105 1 65 . 1 1 12 12 GLY HA2 H 1 3.345 0.002 . 2 . . . . 12 G HA2 . 20105 1 66 . 1 1 12 12 GLY HA3 H 1 4.054 0.003 . 2 . . . . 12 G HA3 . 20105 1 67 . 1 1 13 13 TRP H H 1 7.816 0.003 . 1 . . . . 13 W H . 20105 1 68 . 1 1 13 13 TRP HA H 1 4.653 0.003 . 1 . . . . 13 W HA . 20105 1 69 . 1 1 13 13 TRP HB2 H 1 2.545 0.003 . 2 . . . . 13 W HB2 . 20105 1 70 . 1 1 13 13 TRP HB3 H 1 3.242 0.001 . 2 . . . . 13 W HB3 . 20105 1 71 . 1 1 13 13 TRP HD1 H 1 6.898 0.014 . 1 . . . . 13 W HD1 . 20105 1 72 . 1 1 13 13 TRP HE1 H 1 10.689 0.002 . 1 . . . . 13 W HE1 . 20105 1 73 . 1 1 13 13 TRP HE3 H 1 7.092 0.001 . 1 . . . . 13 W HE3 . 20105 1 74 . 1 1 13 13 TRP HZ2 H 1 7.255 0.001 . 1 . . . . 13 W HZ2 . 20105 1 75 . 1 1 14 14 ASN H H 1 8.593 0.002 . 1 . . . . 14 N H . 20105 1 76 . 1 1 14 14 ASN HA H 1 5.086 0.004 . 1 . . . . 14 N HA . 20105 1 77 . 1 1 14 14 ASN HB2 H 1 1.567 0.002 . 2 . . . . 14 N HB2 . 20105 1 78 . 1 1 14 14 ASN HB3 H 1 1.912 0.005 . 2 . . . . 14 N HB3 . 20105 1 79 . 1 1 15 15 THR H H 1 8.874 0.013 . 1 . . . . 15 T H . 20105 1 80 . 1 1 15 15 THR HA H 1 5.044 0.006 . 1 . . . . 15 T HA . 20105 1 81 . 1 1 15 15 THR HG21 H 1 1.128 0.025 . 2 . . . . 15 T QG2 . 20105 1 82 . 1 1 15 15 THR HG22 H 1 1.128 0.025 . 2 . . . . 15 T QG2 . 20105 1 83 . 1 1 15 15 THR HG23 H 1 1.128 0.025 . 2 . . . . 15 T QG2 . 20105 1 84 . 1 1 16 16 PRO HA H 1 4.417 0.002 . 1 . . . . 16 P HA . 20105 1 85 . 1 1 16 16 PRO HB2 H 1 1.436 0.001 . 2 . . . . 16 P HB2 . 20105 1 86 . 1 1 16 16 PRO HB3 H 1 2.114 0.002 . 2 . . . . 16 P HB3 . 20105 1 87 . 1 1 16 16 PRO HD2 H 1 3.885 0.002 . 2 . . . . 16 P HD2 . 20105 1 88 . 1 1 16 16 PRO HD3 H 1 3.621 0.015 . 2 . . . . 16 P HD3 . 20105 1 89 . 1 1 16 16 PRO HG2 H 1 1.568 0.002 . 2 . . . . 16 P HG2 . 20105 1 90 . 1 1 16 16 PRO HG3 H 1 1.694 0.003 . 2 . . . . 16 P HG3 . 20105 1 91 . 1 1 17 17 TRP H H 1 7.861 0.002 . 1 . . . . 17 W H . 20105 1 92 . 1 1 17 17 TRP HA H 1 4.217 0.004 . 1 . . . . 17 W HA . 20105 1 93 . 1 1 17 17 TRP HB2 H 1 2.964 0.004 . 2 . . . . 17 W HB2 . 20105 1 94 . 1 1 17 17 TRP HB3 H 1 3.371 0.002 . 2 . . . . 17 W HB3 . 20105 1 95 . 1 1 17 17 TRP HD1 H 1 7.208 0.004 . 1 . . . . 17 W HD1 . 20105 1 96 . 1 1 17 17 TRP HE1 H 1 10.897 0.003 . 1 . . . . 17 W HE1 . 20105 1 97 . 1 1 17 17 TRP HE3 H 1 7.568 0.007 . 1 . . . . 17 W HE3 . 20105 1 98 . 1 1 17 17 TRP HZ2 H 1 7.375 0.002 . 1 . . . . 17 W HZ2 . 20105 1 99 . 1 1 17 17 TRP HZ3 H 1 7.005 0.005 . 1 . . . . 17 W HZ3 . 20105 1 100 . 1 1 18 18 ALA H H 1 7.214 0.004 . 1 . . . . 18 A H . 20105 1 101 . 1 1 18 18 ALA HA H 1 4.316 0.003 . 1 . . . . 18 A HA . 20105 1 102 . 1 1 18 18 ALA HB1 H 1 1.262 0.002 . 2 . . . . 18 A QB . 20105 1 103 . 1 1 18 18 ALA HB2 H 1 1.262 0.002 . 2 . . . . 18 A QB . 20105 1 104 . 1 1 18 18 ALA HB3 H 1 1.262 0.002 . 2 . . . . 18 A QB . 20105 1 105 . 1 1 19 19 CYS H H 1 7.079 0.001 . 1 . . . . 19 C H . 20105 1 106 . 1 1 19 19 CYS HA H 1 4.490 0.002 . 1 . . . . 19 C HA . 20105 1 107 . 1 1 19 19 CYS HB2 H 1 2.796 0.002 . 2 . . . . 19 C HB2 . 20105 1 108 . 1 1 19 19 CYS HB3 H 1 3.120 0.003 . 2 . . . . 19 C HB3 . 20105 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 20105 _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 50 _Conformer_stat_list.Conformer_submitted_total_num 15 _Conformer_stat_list.Conformer_selection_criteria 'structures with the lowest energy' _Conformer_stat_list.Representative_conformer 15 _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 20105 _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' . . . 20105 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 . 20105 1 stop_ save_ ########################### # Constraint Statistics # ########################### save_constraint_statistics _Constraint_stat_list.Sf_category constraint_statistics _Constraint_stat_list.Sf_framecode constraint_statistics _Constraint_stat_list.Entry_ID 20105 _Constraint_stat_list.ID 1 _Constraint_stat_list.Details . _Constraint_stat_list.Text_data_format . _Constraint_stat_list.Text_data . _Constraint_stat_list.Stats_not_available . _Constraint_stat_list.NOE_interproton_dist_evaluation . _Constraint_stat_list.NOE_pseudoatom_corrections . _Constraint_stat_list.NOE_dist_averaging_method . _Constraint_stat_list.ROE_interproton_dist_evaluation . _Constraint_stat_list.ROE_pseudoatom_corrections . _Constraint_stat_list.ROE_dist_averaging_method . _Constraint_stat_list.NOE_tot_num . _Constraint_stat_list.RDC_tot_num . _Constraint_stat_list.Dihedral_angle_tot_num . _Constraint_stat_list.Protein_dihedral_angle_tot_num . _Constraint_stat_list.NA_dihedral_angle_tot_num . _Constraint_stat_list.NOE_intraresidue_tot_num . _Constraint_stat_list.NOE_sequential_tot_num . _Constraint_stat_list.NOE_medium_range_tot_num . _Constraint_stat_list.NOE_long_range_tot_num . _Constraint_stat_list.NOE_unique_tot_num . _Constraint_stat_list.NOE_intraresidue_unique_tot_num . _Constraint_stat_list.NOE_sequential_unique_tot_num . _Constraint_stat_list.NOE_medium_range_unique_tot_num . _Constraint_stat_list.NOE_long_range_unique_tot_num . _Constraint_stat_list.NOE_unamb_intramol_tot_num . _Constraint_stat_list.NOE_unamb_intermol_tot_num . _Constraint_stat_list.NOE_ambig_intramol_tot_num . _Constraint_stat_list.NOE_ambig_intermol_tot_num . _Constraint_stat_list.NOE_interentity_tot_num . _Constraint_stat_list.NOE_other_tot_num . _Constraint_stat_list.ROE_tot_num . _Constraint_stat_list.ROE_intraresidue_tot_num . _Constraint_stat_list.ROE_sequential_tot_num . _Constraint_stat_list.ROE_medium_range_tot_num . _Constraint_stat_list.ROE_long_range_tot_num . _Constraint_stat_list.ROE_unambig_intramol_tot_num . _Constraint_stat_list.ROE_unambig_intermol_tot_num . _Constraint_stat_list.ROE_ambig_intramol_tot_num . _Constraint_stat_list.ROE_ambig_intermol_tot_num . _Constraint_stat_list.ROE_other_tot_num . _Constraint_stat_list.RDC_HH_tot_num . _Constraint_stat_list.RDC_HNC_tot_num . _Constraint_stat_list.RDC_NH_tot_num . _Constraint_stat_list.RDC_CC_tot_num . _Constraint_stat_list.RDC_CN_i_1_tot_num . _Constraint_stat_list.RDC_CAHA_tot_num . _Constraint_stat_list.RDC_HNHA_tot_num . _Constraint_stat_list.RDC_HNHA_i_1_tot_num . _Constraint_stat_list.RDC_CAC_tot_num . _Constraint_stat_list.RDC_CAN_tot_num . _Constraint_stat_list.RDC_intraresidue_tot_num . _Constraint_stat_list.RDC_sequential_tot_num . _Constraint_stat_list.RDC_medium_range_tot_num . _Constraint_stat_list.RDC_long_range_tot_num . _Constraint_stat_list.RDC_other_tot_num . _Constraint_stat_list.RDC_unambig_intramol_tot_num . _Constraint_stat_list.RDC_unambig_intermol_tot_num . _Constraint_stat_list.RDC_ambig_intramol_tot_num . _Constraint_stat_list.RDC_ambig_intermol_tot_num . _Constraint_stat_list.RDC_intermol_tot_num . _Constraint_stat_list.Protein_phi_angle_tot_num . _Constraint_stat_list.Protein_psi_angle_tot_num . _Constraint_stat_list.Protein_chi_one_angle_tot_num . _Constraint_stat_list.Protein_other_angle_tot_num . _Constraint_stat_list.Protein_ambig_dihedral_tot_num . _Constraint_stat_list.Protein_other_tot_num . _Constraint_stat_list.NA_alpha_angle_tot_num . _Constraint_stat_list.NA_beta_angle_tot_num . _Constraint_stat_list.NA_gamma_angle_tot_num . _Constraint_stat_list.NA_delta_angle_tot_num . _Constraint_stat_list.NA_epsilon_angle_tot_num . _Constraint_stat_list.NA_chi_angle_tot_num . _Constraint_stat_list.NA_sugar_pucker_tot_num . _Constraint_stat_list.NA_other_angle_tot_num . _Constraint_stat_list.NA_amb_dihedral_angle_tot_num . _Constraint_stat_list.NA_other_tot_num . _Constraint_stat_list.H_bonds_constrained_tot_num . _Constraint_stat_list.Constr_def_H_bonds_tot_num . _Constraint_stat_list.SS_bonds_constrained_tot_num . _Constraint_stat_list.Constr_def_SS_bonds_tot_num . _Constraint_stat_list.Derived_coupling_const_tot_num . _Constraint_stat_list.Derived_CACB_chem_shift_tot_num . _Constraint_stat_list.Derived_1H_chem_shifts_tot_num . _Constraint_stat_list.Derived_photo_cidnps_tot_num . _Constraint_stat_list.Derived_paramag_relax_tot_num . _Constraint_stat_list.Assumed_distances_tot_num . _Constraint_stat_list.Assumed_angles_tot_num . _Constraint_stat_list.Constraints_per_residue_avg . _Constraint_stat_list.Constr_violations_per_residue_avg . _Constraint_stat_list.Dist_constr_violat_stat_calc_method . loop_ _Constraint_file.ID _Constraint_file.Constraint_filename _Constraint_file.Software_ID _Constraint_file.Software_label _Constraint_file.Software_name _Constraint_file.Block_ID _Constraint_file.Constraint_type _Constraint_file.Constraint_subtype _Constraint_file.Constraint_subsubtype _Constraint_file.Constraint_number _Constraint_file.Entry_ID _Constraint_file.Constraint_stat_list_ID . BI.upl 1 $CYANA . . distance NOE . 154 20105 1 stop_ save_