data_20074 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 20074 _Entry.Title ; Protein Fibril ; _Entry.Type 'small molecule structure' _Entry.Version_type original _Entry.Submission_date 2009-02-05 _Entry.Accession_date 2009-02-05 _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 solid-state _Entry.Details 'NFGAIL segment from human islet amyloid polypeptide' _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 Jakob Nielsen . T. . 20074 2 Morten Bjerring . . . 20074 3 Martin Jeppesen . D. . 20074 4 Ronnie Pedersen . O. . 20074 5 Jan Pedersen . M. . 20074 6 Kim Hein . L. . 20074 7 Thomas Vosegaard . . . 20074 8 Troels Skrydstrup . . . 20074 9 Daniel Otzen . E. . 20074 10 'Niels Christian' Nielsen . . . 20074 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' . 20074 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID . . 'inSPIN (Center for Insoluble Protein Structures )' . 20074 1 . 'University of Aarhus, Denmark' . 20074 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Amylin . 20074 IAPP . 20074 'Protein fibril' . 20074 SNNFGAILSS . 20074 Symmetry . 20074 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 20074 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 120 20074 '15N chemical shifts' 24 20074 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 . . 2009-03-10 2009-02-05 update BMRB 'complete entry citation' 20074 1 . . 2009-02-10 2009-02-05 original author 'original release' 20074 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2g48 . 20074 PDB 2KIB 'BMRB Entry Tracking System' 20074 PDB 3dgj . 20074 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 20074 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19130518 _Citation.Full_citation . _Citation.Title 'Unique Identification of Supramolecular Structures in Amyloid Fibrils by Solid-State NMR Spectroscopy' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Angew. Chem. Int. Ed. Engl.' _Citation.Journal_name_full . _Citation.Journal_volume 48 _Citation.Journal_issue 12 _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 2118 _Citation.Page_last 2121 _Citation.Year 2009 _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 Jakob Nielsen . T. . 20074 1 2 Morten Bjerring . . . 20074 1 3 Martin Jeppesen . . . 20074 1 4 Ronnie Pedersen . O. . 20074 1 5 Jan Pedersen . M. . 20074 1 6 Kim Hein . L. . 20074 1 7 Thomas Vosegaard . . . 20074 1 8 Troels Skrydstrup . . . 20074 1 9 Daniel Otzen . E. . 20074 1 10 'Niels Christian' Nielsen . . . 20074 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 20074 _Assembly.ID 1 _Assembly.Name octamer _Assembly.BMRB_code . _Assembly.Number_of_components 8 _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 'asymmetric octamer representing continuous fibril geometry' _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 'subunit A1 peptide 1' 1 $NFGAILchain A . yes native no no 1 . . 20074 1 2 'subunit A2 peptide 1' 1 $NFGAILchain C . yes native no no 2 . . 20074 1 3 'subunit B1 peptide 1' 1 $NFGAILchain B . yes native no no 3 . . 20074 1 4 'subunit B2 peptide 1' 1 $NFGAILchain D . yes native no no 4 . . 20074 1 5 'subunit A1 peptide 2' 1 $NFGAILchain G . yes native no no 1 . . 20074 1 6 'subunit A2 peptide 2' 1 $NFGAILchain E . yes native no no 2 . . 20074 1 7 'subunit B1 peptide 2' 1 $NFGAILchain H . yes native no no 3 . . 20074 1 8 'subunit B2 peptide 2' 1 $NFGAILchain F . yes native no no 4 . . 20074 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 3dgj . . X-ray 1.80 'NNFGAIL fragment in microcrystals fibril-like structure' . 20074 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_NFGAILchain _Entity.Sf_category entity _Entity.Sf_framecode NFGAILchain _Entity.Entry_ID 20074 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name NFGAILchain _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 SNNFGAILSS _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; 1, N 2, F 3, G 4, A 5, I 6, L 7, S ; _Entity.Polymer_author_seq_details 'NFGAILS is part of the decapeptide SNNFGAILSS, but structure data is only provided for the NFGAILS segment' _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 10 _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_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 . . PIR P10997 . . . . . . . . . . . . . . . . 20074 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -1 SER . 20074 1 2 0 ASN . 20074 1 3 1 ASN . 20074 1 4 2 PHE . 20074 1 5 3 GLY . 20074 1 6 4 ALA . 20074 1 7 5 ILE . 20074 1 8 6 LEU . 20074 1 9 7 SER . 20074 1 10 8 SER . 20074 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 20074 1 . ASN 2 2 20074 1 . ASN 3 3 20074 1 . PHE 4 4 20074 1 . GLY 5 5 20074 1 . ALA 6 6 20074 1 . ILE 7 7 20074 1 . LEU 8 8 20074 1 . SER 9 9 20074 1 . SER 10 10 20074 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 20074 _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 $NFGAILchain . . organism . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20074 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 20074 _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 $NFGAILchain . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20074 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_SNNFGAILSS_U_13C_15N-_labeled_for_NFGAIL _Sample.Sf_category sample _Sample.Sf_framecode SNNFGAILSS_U_13C_15N-_labeled_for_NFGAIL _Sample.Entry_ID 20074 _Sample.ID 1 _Sample.Type 'fibrous protein' _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 NFGAIL '[U-100% 13C; U-100% 15N]' . . 1 $NFGAILchain . . 2.5 . . mg . . . . 20074 1 2 H2O 'natural abundance' . . . . . . . . . % . . . . 20074 1 3 HEPES 'natural abundance' . . . . . . . . . mM . . . . 20074 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 20074 _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 7.2 . pH 20074 1 temperature 263 . K 20074 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 20074 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version 2.18 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 20074 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 20074 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 20074 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details '4 mm triple-resonance MAS probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 20074 _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 . 700 '4 mm triple-resonance MAS probe' . . 20074 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 20074 _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 NCA no . . . . . . . . . . 1 $SNNFGAILSS_U_13C_15N-_labeled_for_NFGAIL solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20074 1 2 NCO no . . . . . . . . . . 1 $SNNFGAILSS_U_13C_15N-_labeled_for_NFGAIL solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20074 1 3 '2D 13C-13C DARR 2.5 ms mixing' no . . . . . . . . . . 1 $SNNFGAILSS_U_13C_15N-_labeled_for_NFGAIL solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20074 1 4 '2D 13C-13C DARR 5 ms mixing' no . . . . . . . . . . 1 $SNNFGAILSS_U_13C_15N-_labeled_for_NFGAIL solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20074 1 5 '2D 13C-13C DARR 20 ms mixing' no . . . . . . . . . . 1 $SNNFGAILSS_U_13C_15N-_labeled_for_NFGAIL solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20074 1 6 '2D 13C-13C DARR 40 ms mixing' no . . . . . . . . . . 1 $SNNFGAILSS_U_13C_15N-_labeled_for_NFGAIL solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20074 1 7 '2D 13C-13C DARR 100 ms mixing' no . . . . . . . . . . 1 $SNNFGAILSS_U_13C_15N-_labeled_for_NFGAIL solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20074 1 8 '2D 13C-13C DARR 200 ms mixing' no . . . . . . . . . . 1 $SNNFGAILSS_U_13C_15N-_labeled_for_NFGAIL solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20074 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 20074 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl carbons' . . . . ppm 0.00 external indirect 1.0 . . . . . . . . . 20074 1 N 15 'liquid anhydrous ammonia' nitrogen . . . . ppm 0.00 external direct 1.0 . . . . . . . . . 20074 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_A1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_A1 _Assigned_chem_shift_list.Entry_ID 20074 _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 0.05 _Assigned_chem_shift_list.Chem_shift_15N_err 0.05 _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 NCA . . . 20074 1 2 NCO . . . 20074 1 3 '2D 13C-13C DARR 2.5 ms mixing' . . . 20074 1 4 '2D 13C-13C DARR 5 ms mixing' . . . 20074 1 5 '2D 13C-13C DARR 20 ms mixing' . . . 20074 1 6 '2D 13C-13C DARR 40 ms mixing' . . . 20074 1 7 '2D 13C-13C DARR 100 ms mixing' . . . 20074 1 8 '2D 13C-13C DARR 200 ms mixing' . . . 20074 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 3 3 ASN C C 13 172.41 0.05 . 1 . . . . 1 ASN C . 20074 1 2 . 1 1 3 3 ASN CA C 13 52.10 0.05 . 1 . . . . 1 ASN CA . 20074 1 3 . 1 1 3 3 ASN CB C 13 41.84 0.05 . 1 . . . . 1 ASN CB . 20074 1 4 . 1 1 3 3 ASN CG C 13 175.11 0.05 . 1 . . . . 1 ASN CG . 20074 1 5 . 1 1 3 3 ASN N N 15 120.42 0.05 . 1 . . . . 1 ASN N . 20074 1 6 . 1 1 4 4 PHE C C 13 173.20 0.05 . 1 . . . . 2 PHE C . 20074 1 7 . 1 1 4 4 PHE CA C 13 56.26 0.05 . 1 . . . . 2 PHE CA . 20074 1 8 . 1 1 4 4 PHE CB C 13 44.42 0.05 . 1 . . . . 2 PHE CB . 20074 1 9 . 1 1 4 4 PHE CD1 C 13 131.25 0.05 . 4 . . . . 2 PHE CD1 . 20074 1 10 . 1 1 4 4 PHE CD2 C 13 132.60 0.05 . 4 . . . . 2 PHE CD2 . 20074 1 11 . 1 1 4 4 PHE CE1 C 13 130.62 0.05 . 4 . . . . 2 PHE CE1 . 20074 1 12 . 1 1 4 4 PHE CE2 C 13 130.62 0.05 . 4 . . . . 2 PHE CE2 . 20074 1 13 . 1 1 4 4 PHE CG C 13 137.79 0.05 . 1 . . . . 2 PHE CG . 20074 1 14 . 1 1 4 4 PHE CZ C 13 131.78 0.05 . 4 . . . . 2 PHE CZ . 20074 1 15 . 1 1 4 4 PHE N N 15 125.95 0.05 . 1 . . . . 2 PHE N . 20074 1 16 . 1 1 5 5 GLY C C 13 171.41 0.05 . 1 . . . . 3 GLY C . 20074 1 17 . 1 1 5 5 GLY CA C 13 44.30 0.05 . 1 . . . . 3 GLY CA . 20074 1 18 . 1 1 5 5 GLY N N 15 113.20 0.05 . 1 . . . . 3 GLY N . 20074 1 19 . 1 1 6 6 ALA C C 13 175.18 0.05 . 1 . . . . 4 ALA C . 20074 1 20 . 1 1 6 6 ALA CA C 13 50.07 0.05 . 1 . . . . 4 ALA CA . 20074 1 21 . 1 1 6 6 ALA CB C 13 21.91 0.05 . 1 . . . . 4 ALA CB . 20074 1 22 . 1 1 6 6 ALA N N 15 120.41 0.05 . 1 . . . . 4 ALA N . 20074 1 23 . 1 1 7 7 ILE C C 13 172.34 0.05 . 1 . . . . 5 ILE C . 20074 1 24 . 1 1 7 7 ILE CA C 13 59.35 0.05 . 1 . . . . 5 ILE CA . 20074 1 25 . 1 1 7 7 ILE CB C 13 43.92 0.05 . 1 . . . . 5 ILE CB . 20074 1 26 . 1 1 7 7 ILE CD1 C 13 14.91 0.05 . 1 . . . . 5 ILE CD1 . 20074 1 27 . 1 1 7 7 ILE CG1 C 13 28.40 0.05 . 1 . . . . 5 ILE CG1 . 20074 1 28 . 1 1 7 7 ILE CG2 C 13 17.33 0.05 . 1 . . . . 5 ILE CG2 . 20074 1 29 . 1 1 7 7 ILE N N 15 118.22 0.05 . 1 . . . . 5 ILE N . 20074 1 30 . 1 1 8 8 LEU C C 13 174.39 0.05 . 1 . . . . 6 LEU C . 20074 1 31 . 1 1 8 8 LEU CA C 13 53.97 0.05 . 1 . . . . 6 LEU CA . 20074 1 32 . 1 1 8 8 LEU CB C 13 45.22 0.05 . 1 . . . . 6 LEU CB . 20074 1 33 . 1 1 8 8 LEU CD1 C 13 27.33 0.05 . 1 . . . . 6 LEU CD1 . 20074 1 34 . 1 1 8 8 LEU CD2 C 13 23.55 0.05 . 1 . . . . 6 LEU CD2 . 20074 1 35 . 1 1 8 8 LEU CG C 13 29.13 0.05 . 1 . . . . 6 LEU CG . 20074 1 36 . 1 1 8 8 LEU N N 15 128.53 0.05 . 1 . . . . 6 LEU N . 20074 1 37 . 2 1 3 3 ASN C C 13 172.41 0.05 . 1 . . . . 1 ASN C . 20074 1 38 . 2 1 3 3 ASN CA C 13 52.10 0.05 . 1 . . . . 1 ASN CA . 20074 1 39 . 2 1 3 3 ASN CB C 13 41.84 0.05 . 1 . . . . 1 ASN CB . 20074 1 40 . 2 1 3 3 ASN CG C 13 175.11 0.05 . 1 . . . . 1 ASN CG . 20074 1 41 . 2 1 3 3 ASN N N 15 120.42 0.05 . 1 . . . . 1 ASN N . 20074 1 42 . 2 1 4 4 PHE C C 13 173.20 0.05 . 1 . . . . 2 PHE C . 20074 1 43 . 2 1 4 4 PHE CA C 13 56.26 0.05 . 1 . . . . 2 PHE CA . 20074 1 44 . 2 1 4 4 PHE CB C 13 44.42 0.05 . 1 . . . . 2 PHE CB . 20074 1 45 . 2 1 4 4 PHE CD1 C 13 131.25 0.05 . 4 . . . . 2 PHE CD1 . 20074 1 46 . 2 1 4 4 PHE CD2 C 13 132.60 0.05 . 4 . . . . 2 PHE CD2 . 20074 1 47 . 2 1 4 4 PHE CE1 C 13 130.62 0.05 . 4 . . . . 2 PHE CE1 . 20074 1 48 . 2 1 4 4 PHE CE2 C 13 130.62 0.05 . 4 . . . . 2 PHE CE2 . 20074 1 49 . 2 1 4 4 PHE CG C 13 137.79 0.05 . 1 . . . . 2 PHE CG . 20074 1 50 . 2 1 4 4 PHE CZ C 13 131.78 0.05 . 4 . . . . 2 PHE CZ . 20074 1 51 . 2 1 4 4 PHE N N 15 125.95 0.05 . 1 . . . . 2 PHE N . 20074 1 52 . 2 1 5 5 GLY C C 13 171.41 0.05 . 1 . . . . 3 GLY C . 20074 1 53 . 2 1 5 5 GLY CA C 13 44.30 0.05 . 1 . . . . 3 GLY CA . 20074 1 54 . 2 1 5 5 GLY N N 15 113.20 0.05 . 1 . . . . 3 GLY N . 20074 1 55 . 2 1 6 6 ALA C C 13 175.18 0.05 . 1 . . . . 4 ALA C . 20074 1 56 . 2 1 6 6 ALA CA C 13 50.07 0.05 . 1 . . . . 4 ALA CA . 20074 1 57 . 2 1 6 6 ALA CB C 13 21.91 0.05 . 1 . . . . 4 ALA CB . 20074 1 58 . 2 1 6 6 ALA N N 15 120.41 0.05 . 1 . . . . 4 ALA N . 20074 1 59 . 2 1 7 7 ILE C C 13 172.34 0.05 . 1 . . . . 5 ILE C . 20074 1 60 . 2 1 7 7 ILE CA C 13 59.28 0.05 . 1 . . . . 5 ILE CA . 20074 1 61 . 2 1 7 7 ILE CB C 13 43.98 0.05 . 1 . . . . 5 ILE CB . 20074 1 62 . 2 1 7 7 ILE CD1 C 13 15.19 0.05 . 1 . . . . 5 ILE CD1 . 20074 1 63 . 2 1 7 7 ILE CG1 C 13 28.73 0.05 . 1 . . . . 5 ILE CG1 . 20074 1 64 . 2 1 7 7 ILE CG2 C 13 16.30 0.05 . 1 . . . . 5 ILE CG2 . 20074 1 65 . 2 1 7 7 ILE N N 15 118.22 0.05 . 1 . . . . 5 ILE N . 20074 1 66 . 2 1 8 8 LEU C C 13 174.39 0.05 . 1 . . . . 6 LEU C . 20074 1 67 . 2 1 8 8 LEU CA C 13 53.97 0.05 . 1 . . . . 6 LEU CA . 20074 1 68 . 2 1 8 8 LEU CB C 13 45.22 0.05 . 1 . . . . 6 LEU CB . 20074 1 69 . 2 1 8 8 LEU CD1 C 13 27.33 0.05 . 1 . . . . 6 LEU CD1 . 20074 1 70 . 2 1 8 8 LEU CD2 C 13 23.55 0.05 . 1 . . . . 6 LEU CD2 . 20074 1 71 . 2 1 8 8 LEU CG C 13 29.13 0.05 . 1 . . . . 6 LEU CG . 20074 1 72 . 2 1 8 8 LEU N N 15 128.53 0.05 . 1 . . . . 6 LEU N . 20074 1 73 . 3 1 3 3 ASN C C 13 171.67 0.05 . 1 . . . . 1 ASN C . 20074 1 74 . 3 1 3 3 ASN CA C 13 51.95 0.05 . 1 . . . . 1 ASN CA . 20074 1 75 . 3 1 3 3 ASN CB C 13 41.62 0.05 . 1 . . . . 1 ASN CB . 20074 1 76 . 3 1 3 3 ASN CG C 13 174.78 0.05 . 1 . . . . 1 ASN CG . 20074 1 77 . 3 1 3 3 ASN N N 15 119.69 0.05 . 1 . . . . 1 ASN N . 20074 1 78 . 3 1 4 4 PHE C C 13 175.27 0.05 . 1 . . . . 2 PHE C . 20074 1 79 . 3 1 4 4 PHE CA C 13 55.56 0.05 . 1 . . . . 2 PHE CA . 20074 1 80 . 3 1 4 4 PHE CB C 13 42.79 0.05 . 1 . . . . 2 PHE CB . 20074 1 81 . 3 1 4 4 PHE CD1 C 13 131.27 0.05 . 4 . . . . 2 PHE CD1 . 20074 1 82 . 3 1 4 4 PHE CD2 C 13 131.27 0.05 . 4 . . . . 2 PHE CD2 . 20074 1 83 . 3 1 4 4 PHE CE1 C 13 132.60 0.05 . 4 . . . . 2 PHE CE1 . 20074 1 84 . 3 1 4 4 PHE CE2 C 13 132.60 0.05 . 4 . . . . 2 PHE CE2 . 20074 1 85 . 3 1 4 4 PHE CG C 13 137.04 0.05 . 1 . . . . 2 PHE CG . 20074 1 86 . 3 1 4 4 PHE CZ C 13 131.72 0.05 . 4 . . . . 2 PHE CZ . 20074 1 87 . 3 1 4 4 PHE N N 15 120.36 0.05 . 1 . . . . 2 PHE N . 20074 1 88 . 3 1 5 5 GLY C C 13 168.74 0.05 . 1 . . . . 3 GLY C . 20074 1 89 . 3 1 5 5 GLY CA C 13 48.06 0.05 . 1 . . . . 3 GLY CA . 20074 1 90 . 3 1 5 5 GLY N N 15 115.53 0.05 . 1 . . . . 3 GLY N . 20074 1 91 . 3 1 6 6 ALA C C 13 174.31 0.05 . 1 . . . . 4 ALA C . 20074 1 92 . 3 1 6 6 ALA CA C 13 49.51 0.05 . 1 . . . . 4 ALA CA . 20074 1 93 . 3 1 6 6 ALA CB C 13 21.09 0.05 . 1 . . . . 4 ALA CB . 20074 1 94 . 3 1 6 6 ALA N N 15 127.05 0.05 . 1 . . . . 4 ALA N . 20074 1 95 . 3 1 7 7 ILE C C 13 173.57 0.05 . 1 . . . . 5 ILE C . 20074 1 96 . 3 1 7 7 ILE CA C 13 59.89 0.05 . 1 . . . . 5 ILE CA . 20074 1 97 . 3 1 7 7 ILE CB C 13 41.33 0.05 . 1 . . . . 5 ILE CB . 20074 1 98 . 3 1 7 7 ILE CD1 C 13 15.25 0.05 . 1 . . . . 5 ILE CD1 . 20074 1 99 . 3 1 7 7 ILE CG1 C 13 28.09 0.05 . 1 . . . . 5 ILE CG1 . 20074 1 100 . 3 1 7 7 ILE CG2 C 13 16.65 0.05 . 1 . . . . 5 ILE CG2 . 20074 1 101 . 3 1 7 7 ILE N N 15 119.52 0.05 . 1 . . . . 5 ILE N . 20074 1 102 . 3 1 8 8 LEU C C 13 175.01 0.05 . 1 . . . . 6 LEU C . 20074 1 103 . 3 1 8 8 LEU CA C 13 54.47 0.05 . 1 . . . . 6 LEU CA . 20074 1 104 . 3 1 8 8 LEU CB C 13 44.11 0.05 . 1 . . . . 6 LEU CB . 20074 1 105 . 3 1 8 8 LEU CD1 C 13 25.87 0.05 . 1 . . . . 6 LEU CD1 . 20074 1 106 . 3 1 8 8 LEU CD2 C 13 23.20 0.05 . 1 . . . . 6 LEU CD2 . 20074 1 107 . 3 1 8 8 LEU CG C 13 29.33 0.05 . 1 . . . . 6 LEU CG . 20074 1 108 . 3 1 8 8 LEU N N 15 126.79 0.05 . 1 . . . . 6 LEU N . 20074 1 109 . 4 1 3 3 ASN C C 13 171.67 0.05 . 1 . . . . 1 ASN C . 20074 1 110 . 4 1 3 3 ASN CA C 13 51.95 0.05 . 1 . . . . 1 ASN CA . 20074 1 111 . 4 1 3 3 ASN CB C 13 41.62 0.05 . 1 . . . . 1 ASN CB . 20074 1 112 . 4 1 3 3 ASN CG C 13 174.78 0.05 . 1 . . . . 1 ASN CG . 20074 1 113 . 4 1 3 3 ASN N N 15 119.69 0.05 . 1 . . . . 1 ASN N . 20074 1 114 . 4 1 4 4 PHE C C 13 175.27 0.05 . 1 . . . . 2 PHE C . 20074 1 115 . 4 1 4 4 PHE CA C 13 55.56 0.05 . 1 . . . . 2 PHE CA . 20074 1 116 . 4 1 4 4 PHE CB C 13 42.79 0.05 . 1 . . . . 2 PHE CB . 20074 1 117 . 4 1 4 4 PHE CD1 C 13 131.27 0.05 . 4 . . . . 2 PHE CD1 . 20074 1 118 . 4 1 4 4 PHE CD2 C 13 131.27 0.05 . 4 . . . . 2 PHE CD2 . 20074 1 119 . 4 1 4 4 PHE CE1 C 13 132.60 0.05 . 4 . . . . 2 PHE CE1 . 20074 1 120 . 4 1 4 4 PHE CE2 C 13 132.60 0.05 . 4 . . . . 2 PHE CE2 . 20074 1 121 . 4 1 4 4 PHE CG C 13 137.04 0.05 . 1 . . . . 2 PHE CG . 20074 1 122 . 4 1 4 4 PHE CZ C 13 131.72 0.05 . 4 . . . . 2 PHE CZ . 20074 1 123 . 4 1 4 4 PHE N N 15 120.36 0.05 . 1 . . . . 2 PHE N . 20074 1 124 . 4 1 5 5 GLY C C 13 168.97 0.05 . 1 . . . . 3 GLY C . 20074 1 125 . 4 1 5 5 GLY CA C 13 48.06 0.05 . 1 . . . . 3 GLY CA . 20074 1 126 . 4 1 5 5 GLY N N 15 115.53 0.05 . 1 . . . . 3 GLY N . 20074 1 127 . 4 1 6 6 ALA C C 13 174.31 0.05 . 1 . . . . 4 ALA C . 20074 1 128 . 4 1 6 6 ALA CA C 13 49.51 0.05 . 1 . . . . 4 ALA CA . 20074 1 129 . 4 1 6 6 ALA CB C 13 21.09 0.05 . 1 . . . . 4 ALA CB . 20074 1 130 . 4 1 6 6 ALA N N 15 127.76 0.05 . 1 . . . . 4 ALA N . 20074 1 131 . 4 1 7 7 ILE C C 13 173.57 0.05 . 1 . . . . 5 ILE C . 20074 1 132 . 4 1 7 7 ILE CA C 13 59.85 0.05 . 1 . . . . 5 ILE CA . 20074 1 133 . 4 1 7 7 ILE CB C 13 41.97 0.05 . 1 . . . . 5 ILE CB . 20074 1 134 . 4 1 7 7 ILE CD1 C 13 15.13 0.05 . 1 . . . . 5 ILE CD1 . 20074 1 135 . 4 1 7 7 ILE CG1 C 13 28.13 0.05 . 1 . . . . 5 ILE CG1 . 20074 1 136 . 4 1 7 7 ILE CG2 C 13 16.60 0.05 . 1 . . . . 5 ILE CG2 . 20074 1 137 . 4 1 7 7 ILE N N 15 119.52 0.05 . 1 . . . . 5 ILE N . 20074 1 138 . 4 1 8 8 LEU C C 13 175.01 0.05 . 1 . . . . 6 LEU C . 20074 1 139 . 4 1 8 8 LEU CA C 13 54.47 0.05 . 1 . . . . 6 LEU CA . 20074 1 140 . 4 1 8 8 LEU CB C 13 44.11 0.05 . 1 . . . . 6 LEU CB . 20074 1 141 . 4 1 8 8 LEU CD1 C 13 25.87 0.05 . 1 . . . . 6 LEU CD1 . 20074 1 142 . 4 1 8 8 LEU CD2 C 13 23.20 0.05 . 1 . . . . 6 LEU CD2 . 20074 1 143 . 4 1 8 8 LEU CG C 13 29.33 0.05 . 1 . . . . 6 LEU CG . 20074 1 144 . 4 1 8 8 LEU N N 15 126.79 0.05 . 1 . . . . 6 LEU N . 20074 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 9 20074 1 1 10 20074 1 1 11 20074 1 1 12 20074 1 1 14 20074 1 2 45 20074 1 2 46 20074 1 2 47 20074 1 2 48 20074 1 2 50 20074 1 3 81 20074 1 3 82 20074 1 3 83 20074 1 3 84 20074 1 3 86 20074 1 4 117 20074 1 4 118 20074 1 4 119 20074 1 4 120 20074 1 4 122 20074 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 20074 _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 1000 _Conformer_stat_list.Conformer_submitted_total_num 10 _Conformer_stat_list.Conformer_selection_criteria 'structures with the lowest energy' _Conformer_stat_list.Representative_conformer 1 _Conformer_stat_list.Rep_conformer_selection_criteria '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 20074 _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 'torsion angle dynamics' . . . 20074 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 $SNNFGAILSS_U_13C_15N-_labeled_for_NFGAIL . 20074 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 20074 _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_stat_list_ens.Constraint_stats_not_available _Constraint_stat_list_ens.Dist_constraint_violation_max _Constraint_stat_list_ens.Upper_dist_constr_violat_max _Constraint_stat_list_ens.Lower_dist_constr_violat_max _Constraint_stat_list_ens.Dist_constraint_violation_avg _Constraint_stat_list_ens.All_dist_rmsd _Constraint_stat_list_ens.All_dist_rmsd_err _Constraint_stat_list_ens.Intraresidue_dist_rmsd _Constraint_stat_list_ens.Intraresidue_dist_rmsd_err _Constraint_stat_list_ens.Sequential_dist_rmsd _Constraint_stat_list_ens.Sequential_dist_rmsd_err _Constraint_stat_list_ens.Short_range_dist_rmsd _Constraint_stat_list_ens.Short_range_dist_rmsd_err _Constraint_stat_list_ens.Long_range_dist_rmsd _Constraint_stat_list_ens.Long_range_dist_rmsd_err _Constraint_stat_list_ens.Unamb_intermol_dist_rmsd _Constraint_stat_list_ens.Unamb_intermol_dist_rmsd_err _Constraint_stat_list_ens.Amb_intermol_dist_rmsd _Constraint_stat_list_ens.Amb_intermol_dist_rmsd_err _Constraint_stat_list_ens.Amb_intramol_dist_rmsd _Constraint_stat_list_ens.Amb_intramol_dist_rmsd_err _Constraint_stat_list_ens.Hydrogen_bond_rmsd _Constraint_stat_list_ens.Hydrogen_bond_rmsd_err _Constraint_stat_list_ens.Dihedral_const_stat_calc_meth _Constraint_stat_list_ens.Dihedral_const_violat_max _Constraint_stat_list_ens.Dihedral_const_violat_avg _Constraint_stat_list_ens.Dihedral_angle_rmsd _Constraint_stat_list_ens.Dihedral_angle_rmsd_err _Constraint_stat_list_ens.Dipolar_1H_1H_rmsd _Constraint_stat_list_ens.Dipolar_1H_1H_rmsd_err _Constraint_stat_list_ens.Dipolar_1H_15N_rmsd _Constraint_stat_list_ens.Dipolar_1H_15N_rmsd_err _Constraint_stat_list_ens.Dipolar_1H_13C_rmsd _Constraint_stat_list_ens.Dipolar_1H_13C_rmsd_err _Constraint_stat_list_ens.Dipolar_13C_13C_rmsd _Constraint_stat_list_ens.Dipolar_13C_13C_rmsd_err _Constraint_stat_list_ens.Entry_ID _Constraint_stat_list_ens.Constraint_stat_list_ID no . . . . 0.049 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20074 1 stop_ 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 . nfgail-darr.dat 1 $X-PLOR_NIH . . distance 'carbon-carbon distances' ambi 75 20074 1 stop_ save_