data_20080 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 20080 _Entry.Title ; Structure and interactions in membranes of human and bovine Catestatin by solution and solid-state NMR spectroscopy ; _Entry.Type 'small molecule structure' _Entry.Version_type original _Entry.Submission_date 2009-04-09 _Entry.Accession_date 2009-04-09 _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 'Structuture of human Catestatin variant hCGA(G364S)in the presence of DPC micells' _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 Masae Sugewara . . . 20080 2 Jarbas Resende . M. . 20080 3 Cleria Moraes . M. . 20080 4 Jean-Francois Chich . . . 20080 5 Arnaud Marquette . . . 20080 6 Marie-Helene Metz-Boutigue . . . 20080 7 Burkhard Bechinger . . . 20080 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' . 20080 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID alpha-helix . 20080 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 20080 conformer_family_coord_set 1 20080 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 132 20080 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 . . 2010-06-09 2009-04-09 update BMRB 'complete entry citation' 20080 1 . . 2010-03-01 2009-04-09 original author 'original release' 20080 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 20080 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20103720 _Citation.Full_citation . _Citation.Title 'Membrane structure and interactions of human catestatin by multidimensional solution and solid-state NMR spectroscopy.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FASEB J.' _Citation.Journal_name_full 'The FASEB journal' _Citation.Journal_volume 24 _Citation.Journal_issue 6 _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 1737 _Citation.Page_last 1746 _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 Masae Sugawara . . . 20080 1 2 Jarbas Resende . M. . 20080 1 3 'Cleria Mendonca' Moraes . . . 20080 1 4 Arnaud Marquette . . . 20080 1 5 Jean-Francois Chich . . . 20080 1 6 Marie-Helene Metz-Boutigue . . . 20080 1 7 Burkhard Bechinger . . . 20080 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 20080 _Assembly.ID 1 _Assembly.Name hCGA(G364S) _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _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 hCGA(G364S) 1 $hCGA(G364S) A . yes native no no . . . 20080 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_hCGA(G364S) _Entity.Sf_category entity _Entity.Sf_framecode hCGA(G364S) _Entity.Entry_ID 20080 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name hCGA(G364S) _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 ; SSMKLSFRARAYSFRGPGPQ L ; _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 21 _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 2015-11-25 loop_ _Entity_db_link.Ordinal _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 1 no GB AKI70208 . "CHGA, partial [synthetic construct]" . . . . . 100.00 457 100.00 100.00 1.28e-03 . . . . 20080 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 . SER . 20080 1 2 . SER . 20080 1 3 . MET . 20080 1 4 . LYS . 20080 1 5 . LEU . 20080 1 6 . SER . 20080 1 7 . PHE . 20080 1 8 . ARG . 20080 1 9 . ALA . 20080 1 10 . ARG . 20080 1 11 . ALA . 20080 1 12 . TYR . 20080 1 13 . SER . 20080 1 14 . PHE . 20080 1 15 . ARG . 20080 1 16 . GLY . 20080 1 17 . PRO . 20080 1 18 . GLY . 20080 1 19 . PRO . 20080 1 20 . GLN . 20080 1 21 . LEU . 20080 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 . SER 1 1 20080 1 . SER 2 2 20080 1 . MET 3 3 20080 1 . LYS 4 4 20080 1 . LEU 5 5 20080 1 . SER 6 6 20080 1 . PHE 7 7 20080 1 . ARG 8 8 20080 1 . ALA 9 9 20080 1 . ARG 10 10 20080 1 . ALA 11 11 20080 1 . TYR 12 12 20080 1 . SER 13 13 20080 1 . PHE 14 14 20080 1 . ARG 15 15 20080 1 . GLY 16 16 20080 1 . PRO 17 17 20080 1 . GLY 18 18 20080 1 . PRO 19 19 20080 1 . GLN 20 20 20080 1 . LEU 21 21 20080 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 20080 _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 $hCGA(G364S) . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 20080 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 20080 _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 $hCGA(G364S) . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20080 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 20080 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '2 mM of hCGA(G364S)in the presence of 400 mM DPC-d38 micells. 10 mM phosphate buffer at pH 5.5, 5% D2O.' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O in the presence of DPC micells' _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 hCGA(G364S) 'natural abundance' . . 1 $hCGA(G364S) . . 2.0 . . mM 0.1 . . . 20080 1 2 DPC-d38 [U-2H] . . . . . . 400 . . mM 1.0 . . . 20080 1 3 D2O [U-2H] . . . . . . 95 . . % . . . . 20080 1 4 H2O 'natural abundance' . . . . . . 5.0 . . % . . . . 20080 1 5 PB 'natural abundance' . . . . . . 10 . . mM . . . . 20080 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 20080 _Sample_condition_list.ID 1 _Sample_condition_list.Details '2 mM of hCGA(G364S)in the presence of 400 mM DPC-d38 micells. 10 mM phosphate buffer at pH 5.5, 5% D2O.' 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 5.5 . pH 20080 1 temperature 298.0 . K 20080 1 stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 20080 _Software.ID 1 _Software.Name xwinnmr _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 20080 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 20080 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 20080 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 20080 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 20080 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 20080 _Software.ID 3 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 20080 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 20080 3 'data analysis' 20080 3 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 20080 _Software.ID 4 _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' . . 20080 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 20080 4 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 20080 _Software.ID 5 _Software.Name Molmol _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 20080 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 20080 5 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 20080 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 20080 _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 . 500 . . . 20080 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 20080 _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 . . . . . . . . . . . . . . . . 20080 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20080 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20080 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_DSS _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode DSS _Chem_shift_reference.Entry_ID 20080 _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 0.00 internal direct 1.000000000 . . . . . . . . . 20080 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_G346S-cs.txt _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode G346S-cs.txt _Assigned_chem_shift_list.Entry_ID 20080 _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 $DSS _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' . . . 20080 1 2 '2D 1H-1H TOCSY' . . . 20080 1 3 '2D 1H-1H NOESY' . . . 20080 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 SER HA H 1 4.348 . . 1 . . . . 1 S HA . 20080 1 2 . 1 1 1 1 SER HB2 H 1 4.100 . . 2 . . . . 1 S HB1 . 20080 1 3 . 1 1 1 1 SER HB3 H 1 3.993 . . 2 . . . . 1 S HB2 . 20080 1 4 . 1 1 2 2 SER H H 1 8.283 . . 1 . . . . 2 S HN . 20080 1 5 . 1 1 2 2 SER HA H 1 4.022 . . 1 . . . . 2 S HA . 20080 1 6 . 1 1 2 2 SER HB2 H 1 3.567 . . 2 . . . . 2 S HB1 . 20080 1 7 . 1 1 2 2 SER HB3 H 1 3.567 . . 2 . . . . 2 S HB2 . 20080 1 8 . 1 1 3 3 MET H H 1 8.701 . . 1 . . . . 3 M HN . 20080 1 9 . 1 1 3 3 MET HA H 1 4.362 . . 1 . . . . 3 M HA . 20080 1 10 . 1 1 3 3 MET HB2 H 1 1.982 . . 2 . . . . 3 M HB1 . 20080 1 11 . 1 1 3 3 MET HB3 H 1 1.982 . . 2 . . . . 3 M HB2 . 20080 1 12 . 1 1 3 3 MET HG2 H 1 2.523 . . 2 . . . . 3 M HG1 . 20080 1 13 . 1 1 3 3 MET HG3 H 1 2.470 . . 2 . . . . 3 M HG2 . 20080 1 14 . 1 1 4 4 LYS H H 1 8.372 . . 1 . . . . 4 K HN . 20080 1 15 . 1 1 4 4 LYS HA H 1 4.217 . . 1 . . . . 4 K HA . 20080 1 16 . 1 1 4 4 LYS HB2 H 1 1.736 . . 2 . . . . 4 K HB1 . 20080 1 17 . 1 1 4 4 LYS HB3 H 1 1.736 . . 2 . . . . 4 K HB2 . 20080 1 18 . 1 1 4 4 LYS HD2 H 1 1.620 . . 2 . . . . 4 K HD1 . 20080 1 19 . 1 1 4 4 LYS HD3 H 1 1.620 . . 2 . . . . 4 K HD2 . 20080 1 20 . 1 1 4 4 LYS HE2 H 1 2.928 . . 2 . . . . 4 K HE1 . 20080 1 21 . 1 1 4 4 LYS HE3 H 1 2.928 . . 2 . . . . 4 K HE2 . 20080 1 22 . 1 1 4 4 LYS HG2 H 1 1.390 . . 2 . . . . 4 K HG1 . 20080 1 23 . 1 1 4 4 LYS HG3 H 1 1.306 . . 2 . . . . 4 K HG2 . 20080 1 24 . 1 1 5 5 LEU H H 1 8.188 . . 1 . . . . 5 L HN . 20080 1 25 . 1 1 5 5 LEU HA H 1 4.257 . . 1 . . . . 5 L HA . 20080 1 26 . 1 1 5 5 LEU HB2 H 1 1.618 . . 2 . . . . 5 L HB1 . 20080 1 27 . 1 1 5 5 LEU HB3 H 1 1.618 . . 2 . . . . 5 L HB2 . 20080 1 28 . 1 1 5 5 LEU HD11 H 1 0.914 . . 2 . . . . 5 L HD11 . 20080 1 29 . 1 1 5 5 LEU HD12 H 1 0.914 . . 2 . . . . 5 L HD11 . 20080 1 30 . 1 1 5 5 LEU HD13 H 1 0.914 . . 2 . . . . 5 L HD11 . 20080 1 31 . 1 1 5 5 LEU HD21 H 1 0.852 . . 2 . . . . 5 L HD21 . 20080 1 32 . 1 1 5 5 LEU HD22 H 1 0.852 . . 2 . . . . 5 L HD21 . 20080 1 33 . 1 1 5 5 LEU HD23 H 1 0.852 . . 2 . . . . 5 L HD21 . 20080 1 34 . 1 1 5 5 LEU HG H 1 1.474 . . 1 . . . . 5 L HG . 20080 1 35 . 1 1 6 6 SER H H 1 8.254 . . 1 . . . . 6 S HN . 20080 1 36 . 1 1 6 6 SER HA H 1 4.382 . . 1 . . . . 6 S HA . 20080 1 37 . 1 1 6 6 SER HB2 H 1 3.983 . . 2 . . . . 6 S HB1 . 20080 1 38 . 1 1 6 6 SER HB3 H 1 3.809 . . 2 . . . . 6 S HB2 . 20080 1 39 . 1 1 7 7 PHE H H 1 8.504 . . 1 . . . . 7 F HN . 20080 1 40 . 1 1 7 7 PHE HA H 1 4.335 . . 1 . . . . 7 F HA . 20080 1 41 . 1 1 7 7 PHE HB2 H 1 3.087 . . 2 . . . . 7 F HB1 . 20080 1 42 . 1 1 7 7 PHE HB3 H 1 3.087 . . 2 . . . . 7 F HB2 . 20080 1 43 . 1 1 7 7 PHE HD1 H 1 7.188 . . 3 . . . . 7 F HD1 . 20080 1 44 . 1 1 7 7 PHE HD2 H 1 7.188 . . 3 . . . . 7 F HD2 . 20080 1 45 . 1 1 8 8 ARG H H 1 8.385 . . 1 . . . . 8 R HN . 20080 1 46 . 1 1 8 8 ARG HA H 1 3.873 . . 1 . . . . 8 R HA . 20080 1 47 . 1 1 8 8 ARG HB2 H 1 1.775 . . 2 . . . . 8 R HB1 . 20080 1 48 . 1 1 8 8 ARG HB3 H 1 1.775 . . 2 . . . . 8 R HB2 . 20080 1 49 . 1 1 8 8 ARG HD2 H 1 3.090 . . 2 . . . . 8 R HD1 . 20080 1 50 . 1 1 8 8 ARG HD3 H 1 3.090 . . 2 . . . . 8 R HD2 . 20080 1 51 . 1 1 8 8 ARG HG2 H 1 1.599 . . 2 . . . . 8 R HG1 . 20080 1 52 . 1 1 8 8 ARG HG3 H 1 1.535 . . 2 . . . . 8 R HG2 . 20080 1 53 . 1 1 9 9 ALA H H 1 8.009 . . 1 . . . . 9 A HN . 20080 1 54 . 1 1 9 9 ALA HA H 1 4.085 . . 1 . . . . 9 A HA . 20080 1 55 . 1 1 9 9 ALA HB1 H 1 1.388 . . 1 . . . . 9 A HB1 . 20080 1 56 . 1 1 9 9 ALA HB2 H 1 1.388 . . 1 . . . . 9 A HB1 . 20080 1 57 . 1 1 9 9 ALA HB3 H 1 1.388 . . 1 . . . . 9 A HB1 . 20080 1 58 . 1 1 10 10 ARG H H 1 7.930 . . 1 . . . . 10 R HN . 20080 1 59 . 1 1 10 10 ARG HA H 1 4.082 . . 1 . . . . 10 R HA . 20080 1 60 . 1 1 10 10 ARG HB2 H 1 1.804 . . 2 . . . . 10 R HB1 . 20080 1 61 . 1 1 10 10 ARG HB3 H 1 1.804 . . 2 . . . . 10 R HB2 . 20080 1 62 . 1 1 10 10 ARG HD2 H 1 3.098 . . 2 . . . . 10 R HD1 . 20080 1 63 . 1 1 10 10 ARG HD3 H 1 3.098 . . 2 . . . . 10 R HD2 . 20080 1 64 . 1 1 10 10 ARG HG2 H 1 1.515 . . 2 . . . . 10 R HG1 . 20080 1 65 . 1 1 10 10 ARG HG3 H 1 1.515 . . 2 . . . . 10 R HG2 . 20080 1 66 . 1 1 11 11 ALA H H 1 8.097 . . 1 . . . . 11 A HN . 20080 1 67 . 1 1 11 11 ALA HA H 1 4.078 . . 1 . . . . 11 A HA . 20080 1 68 . 1 1 11 11 ALA HB1 H 1 1.209 . . 1 . . . . 11 A HB1 . 20080 1 69 . 1 1 11 11 ALA HB2 H 1 1.209 . . 1 . . . . 11 A HB1 . 20080 1 70 . 1 1 11 11 ALA HB3 H 1 1.209 . . 1 . . . . 11 A HB1 . 20080 1 71 . 1 1 12 12 TYR H H 1 7.931 . . 1 . . . . 12 Y HN . 20080 1 72 . 1 1 12 12 TYR HA H 1 4.326 . . 1 . . . . 12 Y HA . 20080 1 73 . 1 1 12 12 TYR HB2 H 1 2.945 . . 2 . . . . 12 Y HB1 . 20080 1 74 . 1 1 12 12 TYR HB3 H 1 2.945 . . 2 . . . . 12 Y HB2 . 20080 1 75 . 1 1 12 12 TYR HD1 H 1 7.013 . . 3 . . . . 12 Y HD1 . 20080 1 76 . 1 1 12 12 TYR HD2 H 1 7.013 . . 3 . . . . 12 Y HD2 . 20080 1 77 . 1 1 12 12 TYR HE1 H 1 6.717 . . 3 . . . . 12 Y HE1 . 20080 1 78 . 1 1 13 13 SER H H 1 7.797 . . 1 . . . . 13 S HN . 20080 1 79 . 1 1 13 13 SER HA H 1 4.380 . . 1 . . . . 13 S HA . 20080 1 80 . 1 1 13 13 SER HB2 H 1 3.771 . . 2 . . . . 13 S HB1 . 20080 1 81 . 1 1 13 13 SER HB3 H 1 3.771 . . 2 . . . . 13 S HB2 . 20080 1 82 . 1 1 14 14 PHE H H 1 7.998 . . 1 . . . . 14 F HN . 20080 1 83 . 1 1 14 14 PHE HA H 1 4.458 . . 1 . . . . 14 F HA . 20080 1 84 . 1 1 14 14 PHE HB2 H 1 3.089 . . 2 . . . . 14 F HB1 . 20080 1 85 . 1 1 14 14 PHE HB3 H 1 3.089 . . 2 . . . . 14 F HB2 . 20080 1 86 . 1 1 14 14 PHE HD1 H 1 7.268 . . 3 . . . . 14 F HD1 . 20080 1 87 . 1 1 14 14 PHE HD2 H 1 7.268 . . 3 . . . . 14 F HD2 . 20080 1 88 . 1 1 15 15 ARG H H 1 8.070 . . 1 . . . . 15 R HN . 20080 1 89 . 1 1 15 15 ARG HA H 1 4.244 . . 1 . . . . 15 R HA . 20080 1 90 . 1 1 15 15 ARG HB2 H 1 1.848 . . 2 . . . . 15 R HB1 . 20080 1 91 . 1 1 15 15 ARG HB3 H 1 1.848 . . 2 . . . . 15 R HB2 . 20080 1 92 . 1 1 15 15 ARG HD2 H 1 3.109 . . 2 . . . . 15 R HD1 . 20080 1 93 . 1 1 15 15 ARG HD3 H 1 3.109 . . 2 . . . . 15 R HD2 . 20080 1 94 . 1 1 15 15 ARG HG2 H 1 1.677 . . 2 . . . . 15 R HG1 . 20080 1 95 . 1 1 15 15 ARG HG3 H 1 1.539 . . 2 . . . . 15 R HG2 . 20080 1 96 . 1 1 16 16 GLY H H 1 7.913 . . 1 . . . . 16 G HN . 20080 1 97 . 1 1 16 16 GLY HA2 H 1 3.983 . . 2 . . . . 16 G HA1 . 20080 1 98 . 1 1 16 16 GLY HA3 H 1 3.983 . . 2 . . . . 16 G HA2 . 20080 1 99 . 1 1 17 17 PRO HA H 1 4.352 . . 1 . . . . 17 P HA . 20080 1 100 . 1 1 17 17 PRO HB2 H 1 2.215 . . 2 . . . . 17 P HB1 . 20080 1 101 . 1 1 17 17 PRO HB3 H 1 2.215 . . 2 . . . . 17 P HB2 . 20080 1 102 . 1 1 17 17 PRO HD2 H 1 3.559 . . 2 . . . . 17 P HD1 . 20080 1 103 . 1 1 17 17 PRO HD3 H 1 3.559 . . 2 . . . . 17 P HD2 . 20080 1 104 . 1 1 17 17 PRO HG2 H 1 1.981 . . 2 . . . . 17 P HG1 . 20080 1 105 . 1 1 17 17 PRO HG3 H 1 1.871 . . 2 . . . . 17 P HG2 . 20080 1 106 . 1 1 18 18 GLY H H 1 8.520 . . 1 . . . . 18 G HN . 20080 1 107 . 1 1 18 18 GLY HA2 H 1 4.100 . . 2 . . . . 18 G HA1 . 20080 1 108 . 1 1 18 18 GLY HA3 H 1 4.100 . . 2 . . . . 18 G HA2 . 20080 1 109 . 1 1 19 19 PRO HA H 1 4.415 . . 1 . . . . 19 P HA . 20080 1 110 . 1 1 19 19 PRO HB2 H 1 2.221 . . 2 . . . . 19 P HB1 . 20080 1 111 . 1 1 19 19 PRO HB3 H 1 2.221 . . 2 . . . . 19 P HB2 . 20080 1 112 . 1 1 19 19 PRO HD2 H 1 3.603 . . 2 . . . . 19 P HD1 . 20080 1 113 . 1 1 19 19 PRO HD3 H 1 3.603 . . 2 . . . . 19 P HD2 . 20080 1 114 . 1 1 19 19 PRO HG2 H 1 1.997 . . 2 . . . . 19 P HG1 . 20080 1 115 . 1 1 19 19 PRO HG3 H 1 1.997 . . 2 . . . . 19 P HG2 . 20080 1 116 . 1 1 20 20 GLN H H 1 8.429 . . 1 . . . . 20 Q HN . 20080 1 117 . 1 1 20 20 GLN HA H 1 4.260 . . 1 . . . . 20 Q HA . 20080 1 118 . 1 1 20 20 GLN HB2 H 1 2.070 . . 2 . . . . 20 Q HB1 . 20080 1 119 . 1 1 20 20 GLN HB3 H 1 1.920 . . 2 . . . . 20 Q HB2 . 20080 1 120 . 1 1 20 20 GLN HG2 H 1 2.312 . . 2 . . . . 20 Q HG1 . 20080 1 121 . 1 1 20 20 GLN HG3 H 1 2.312 . . 2 . . . . 20 Q HG2 . 20080 1 122 . 1 1 21 21 LEU H H 1 7.885 . . 1 . . . . 21 L HN . 20080 1 123 . 1 1 21 21 LEU HA H 1 4.133 . . 1 . . . . 21 L HA . 20080 1 124 . 1 1 21 21 LEU HB2 H 1 1.527 . . 2 . . . . 21 L HB1 . 20080 1 125 . 1 1 21 21 LEU HB3 H 1 1.527 . . 2 . . . . 21 L HB2 . 20080 1 126 . 1 1 21 21 LEU HD11 H 1 0.866 . . 2 . . . . 21 L HD11 . 20080 1 127 . 1 1 21 21 LEU HD12 H 1 0.866 . . 2 . . . . 21 L HD11 . 20080 1 128 . 1 1 21 21 LEU HD13 H 1 0.866 . . 2 . . . . 21 L HD11 . 20080 1 129 . 1 1 21 21 LEU HD21 H 1 0.825 . . 2 . . . . 21 L HD21 . 20080 1 130 . 1 1 21 21 LEU HD22 H 1 0.825 . . 2 . . . . 21 L HD21 . 20080 1 131 . 1 1 21 21 LEU HD23 H 1 0.825 . . 2 . . . . 21 L HD21 . 20080 1 132 . 1 1 21 21 LEU HG H 1 1.527 . . 1 . . . . 21 L HG . 20080 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 20080 _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 5 _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 20080 _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' 'NOE intensities obtained at 200 ms mixing time were converted into semi-quantitative distance restrains. The upper limits of the distances restrains thus obtained were 2.8, 3.4 and 5.0 Ǻ (strong, medium, and weak NOE, respectively). Structure calculations were performed using the Xplor-NIH software, version 2.14.0 . Starting with an extended conformation, 100 structures were generated using a simulated annealing protocol. This was followed by 15000 steps of simulated annealing at 1000 K and a subsequent decrease in temperature in 14000 steps in the first slow-cool annealing stage.' . . 20080 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 . 20080 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 20080 _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 r-6 _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 177 _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 114 _Constraint_stat_list.NOE_sequential_tot_num 56 _Constraint_stat_list.NOE_medium_range_tot_num 7 _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 . G346S.tbl 4 $X-PLOR_NIH . . distance NOE . . 20080 1 stop_ save_