data_50778 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50778 _Entry.Title ; Structure and topology of DWORF in bicelles by oriented solid-state NMR ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-02-19 _Entry.Accession_date 2021-02-19 _Entry.Last_release_date 2021-02-19 _Entry.Original_release_date 2021-02-19 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solid-state _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 'Venkateswara Reddy' Uddigiri . . . . 50778 2 Daniel Weber . . . 0000-0001-8400-767X 50778 3 Gianluigi Veglia . . . 0000-0002-2795-6964 50778 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50778 dipolar_couplings 1 50778 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 28 50778 'dipolar coupling values' 28 50778 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 3 . . 2022-03-14 2021-02-19 update BMRB 'update entry citation' 50778 2 . . 2021-12-14 2021-02-19 update BMRB 'update entry citation' 50778 1 . . 2021-06-25 2021-02-19 original author 'original release' 50778 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50779 'Structure and topology of DWORF-P15A in bicelles by oriented solid-state NMR' 50778 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50778 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34875216 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; A kink in DWORF helical structure controls the activation of the sarcoplasmic reticulum Ca 2+-ATPase ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full 'Structure (London, England : 1993)' _Citation.Journal_volume 30 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1878-4186 _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 360 _Citation.Page_last 370 _Citation.Year 2022 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 'U Venkateswara' Reddy U. V. . . 50778 1 2 Daniel Weber D. K. . . 50778 1 3 Songlin Wang S. . . . 50778 1 4 Erik Larsen E. K. . . 50778 1 5 Tata Gopinath T. . . . 50778 1 6 Alfonso 'De Simone' A. . . . 50778 1 7 Seth Robia S. . . . 50778 1 8 Gianluigi Veglia G. . . . 50778 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50778 _Assembly.ID 1 _Assembly.Name 'DWORF alone in bicelles' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 DWORF 1 $entity_1 . . yes native no no . . . 50778 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50778 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; AMAEKAGSTFSHLLVPILLL IGWIVGCIIMIYVVFS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'Sequence start at Ala0' _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 36 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 0 ALA . 50778 1 2 1 MET . 50778 1 3 2 ALA . 50778 1 4 3 GLU . 50778 1 5 4 LYS . 50778 1 6 5 ALA . 50778 1 7 6 GLY . 50778 1 8 7 SER . 50778 1 9 8 THR . 50778 1 10 9 PHE . 50778 1 11 10 SER . 50778 1 12 11 HIS . 50778 1 13 12 LEU . 50778 1 14 13 LEU . 50778 1 15 14 VAL . 50778 1 16 15 PRO . 50778 1 17 16 ILE . 50778 1 18 17 LEU . 50778 1 19 18 LEU . 50778 1 20 19 LEU . 50778 1 21 20 ILE . 50778 1 22 21 GLY . 50778 1 23 22 TRP . 50778 1 24 23 ILE . 50778 1 25 24 VAL . 50778 1 26 25 GLY . 50778 1 27 26 CYS . 50778 1 28 27 ILE . 50778 1 29 28 ILE . 50778 1 30 29 MET . 50778 1 31 30 ILE . 50778 1 32 31 TYR . 50778 1 33 32 VAL . 50778 1 34 33 VAL . 50778 1 35 34 PHE . 50778 1 36 35 SER . 50778 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 . ALA 1 1 50778 1 . MET 2 2 50778 1 . ALA 3 3 50778 1 . GLU 4 4 50778 1 . LYS 5 5 50778 1 . ALA 6 6 50778 1 . GLY 7 7 50778 1 . SER 8 8 50778 1 . THR 9 9 50778 1 . PHE 10 10 50778 1 . SER 11 11 50778 1 . HIS 12 12 50778 1 . LEU 13 13 50778 1 . LEU 14 14 50778 1 . VAL 15 15 50778 1 . PRO 16 16 50778 1 . ILE 17 17 50778 1 . LEU 18 18 50778 1 . LEU 19 19 50778 1 . LEU 20 20 50778 1 . ILE 21 21 50778 1 . GLY 22 22 50778 1 . TRP 23 23 50778 1 . ILE 24 24 50778 1 . VAL 25 25 50778 1 . GLY 26 26 50778 1 . CYS 27 27 50778 1 . ILE 28 28 50778 1 . ILE 29 29 50778 1 . MET 30 30 50778 1 . ILE 31 31 50778 1 . TYR 32 32 50778 1 . VAL 33 33 50778 1 . VAL 34 34 50778 1 . PHE 35 35 50778 1 . SER 36 36 50778 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50778 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 50778 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50778 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pMAL-c2X . . . 50778 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50778 _Sample.ID 1 _Sample.Name 'DWORF in bicelles' _Sample.Type 'Aligned bicelle flipped with Yb3+' _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% H2O' _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 'DWORF alone in bicelles' '[U-100% 15N]' . . 1 $entity_1 . . 2.5 . . mM . . . . 50778 1 2 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 50778 1 3 'potassium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 50778 1 4 'magnesium chloride' 'natural abundance' . . . . . . 5 . . mM . . . . 50778 1 5 "ethylene glycol-bis(b-aminoethyl ether)-N,N,N',N'-tetraacetic acid (EGTA)" 'natural abundance' . . . . . . 5 . . mM . . . . 50778 1 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 50778 1 7 glycerol 'natural abundance' . . . . . . 2.5 . . % . . . . 50778 1 8 DTT 'natural abundance' . . . . . . 5 . . mM . . . . 50778 1 9 '1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC)' 'natural abundance' . . . . . . 267 . . mM . . . . 50778 1 10 '1-palmitoyl-2-oleoyl-glycero-3-phosphocholine (POPC)' 'natural abundance' . . . . . . 67 . . mM . . . . 50778 1 11 '1,2-dihexanoyl-sn-glycero-3-phosphocholine (DHPC)' 'natural abundance' . . . . . . 74 . . mM . . . . 50778 1 12 '1,2-dimyristoyl-sn-glycero-3-phosphoethanolamine-N-diethylenetriaminepentaacetic acid (14:0 PE-DTPA)' 'natural abundance' . . . . . . 6 . . mM . . . . 50778 1 13 'ytterbium chloride' 'natural abundance' . . . . . . 5 . . mM . . . . 50778 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 50778 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'DWORF in bicelles' _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 7.0 . pH 50778 1 pressure 1 . atm 50778 1 temperature 298.15 . K 50778 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50778 _Software.ID 1 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 50778 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50778 _Software.ID 2 _Software.Type . _Software.Name VNMRj _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50778 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50778 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50778 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50778 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Varian VNMRS - 600 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VXRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50778 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N SE-SAMPI4' yes . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50778 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Experiment_name _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 '2D 1H-15N SE-SAMPI4' fid . 'Processing parameters' . . 50778 1 1 '2D 1H-15N SE-SAMPI4' fid.com . 'Processing parameters' . . 50778 1 1 '2D 1H-15N SE-SAMPI4' procpar . 'Acquisition parameters' . . 50778 1 1 '2D 1H-15N SE-SAMPI4' seslf.com . 'Processing parameters' . . 50778 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 50778 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'N15 external referencing' _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID N 15 'ammonium chloride' nitrogen . . . . ppm 39.3 external direct 1 . . . . . 50778 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50778 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Oriented 15N shifts' _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 $chem_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 'The assignments are very atypical because they are anisotropic and obtained from fully oriented systems.' _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N SE-SAMPI4' . . . 50778 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50778 1 2 $software_2 . . 50778 1 3 $software_3 . . 50778 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 7 7 GLY N N 15 103.1 5 . . . . . . . 6 GLY N . 50778 1 2 . 1 . 1 8 8 SER N N 15 93.6 5 . . . . . . . 7 SER N . 50778 1 3 . 1 . 1 9 9 THR N N 15 99.4 5 . . . . . . . 8 THR N . 50778 1 4 . 1 . 1 10 10 PHE N N 15 118.5 5 . . . . . . . 9 PHE N . 50778 1 5 . 1 . 1 11 11 SER N N 15 115.3 5 . . . . . . . 10 SER N . 50778 1 6 . 1 . 1 12 12 HIS N N 15 84.8 5 . . . . . . . 11 HIS N . 50778 1 7 . 1 . 1 13 13 LEU N N 15 103.8 5 . . . . . . . 12 LEU N . 50778 1 8 . 1 . 1 14 14 LEU N N 15 174.3 5 . . . . . . . 13 LEU N . 50778 1 9 . 1 . 1 15 15 VAL N N 15 151.6 5 . . . . . . . 14 VAL N . 50778 1 10 . 1 . 1 17 17 ILE N N 15 165.7 5 . . . . . . . 16 ILE N . 50778 1 11 . 1 . 1 18 18 LEU N N 15 189.7 5 . . . . . . . 17 LEU N . 50778 1 12 . 1 . 1 19 19 LEU N N 15 142.4 5 . . . . . . . 18 LEU N . 50778 1 13 . 1 . 1 20 20 LEU N N 15 146.9 5 . . . . . . . 19 LEU N . 50778 1 14 . 1 . 1 21 21 ILE N N 15 180.9 5 . . . . . . . 20 ILE N . 50778 1 15 . 1 . 1 22 22 GLY N N 15 157.7 5 . . . . . . . 21 GLY N . 50778 1 16 . 1 . 1 23 23 TRP N N 15 147.0 5 . . . . . . . 22 TRP N . 50778 1 17 . 1 . 1 24 24 ILE N N 15 166.4 5 . . . . . . . 23 ILE N . 50778 1 18 . 1 . 1 25 25 VAL N N 15 190.3 5 . . . . . . . 24 VAL N . 50778 1 19 . 1 . 1 26 26 GLY N N 15 141.2 5 . . . . . . . 25 GLY N . 50778 1 20 . 1 . 1 27 27 CYS N N 15 144.8 5 . . . . . . . 26 CYS N . 50778 1 21 . 1 . 1 28 28 ILE N N 15 180.7 5 . . . . . . . 27 ILE N . 50778 1 22 . 1 . 1 29 29 ILE N N 15 184.1 5 . . . . . . . 28 ILE N . 50778 1 23 . 1 . 1 30 30 MET N N 15 142.4 5 . . . . . . . 29 MET N . 50778 1 24 . 1 . 1 31 31 ILE N N 15 154.8 5 . . . . . . . 30 ILE N . 50778 1 25 . 1 . 1 32 32 TYR N N 15 190.6 5 . . . . . . . 31 TYR N . 50778 1 26 . 1 . 1 33 33 VAL N N 15 165.2 5 . . . . . . . 32 VAL N . 50778 1 27 . 1 . 1 34 34 VAL N N 15 124.5 5 . . . . . . . 33 VAL N . 50778 1 28 . 1 . 1 35 35 PHE N N 15 139.3 5 . . . . . . . 34 PHE N . 50778 1 stop_ save_ ################################ # Dipolar coupling constants # ################################ save_dipolar_couplings_1 _Dipolar_coupling_list.Sf_category dipolar_couplings _Dipolar_coupling_list.Sf_framecode dipolar_couplings_1 _Dipolar_coupling_list.Entry_ID 50778 _Dipolar_coupling_list.ID 1 _Dipolar_coupling_list.Name 'Oriented 1H-15N dipolar couplings' _Dipolar_coupling_list.Sample_condition_list_ID 1 _Dipolar_coupling_list.Sample_condition_list_label $sample_conditions_1 _Dipolar_coupling_list.Spectrometer_frequency_1H 600 _Dipolar_coupling_list.Scaling_factor . _Dipolar_coupling_list.Fitting_procedure . _Dipolar_coupling_list.Details . _Dipolar_coupling_list.Text_data_format . _Dipolar_coupling_list.Text_data . loop_ _Dipolar_coupling_experiment.Experiment_ID _Dipolar_coupling_experiment.Experiment_name _Dipolar_coupling_experiment.Sample_ID _Dipolar_coupling_experiment.Sample_label _Dipolar_coupling_experiment.Sample_state _Dipolar_coupling_experiment.Entry_ID _Dipolar_coupling_experiment.Dipolar_coupling_list_ID 1 '2D 1H-15N SE-SAMPI4' . . . 50778 1 stop_ loop_ _Dipolar_coupling_software.Software_ID _Dipolar_coupling_software.Software_label _Dipolar_coupling_software.Method_ID _Dipolar_coupling_software.Method_label _Dipolar_coupling_software.Entry_ID _Dipolar_coupling_software.Dipolar_coupling_list_ID 1 $software_1 . . 50778 1 2 $software_2 . . 50778 1 3 $software_3 . . 50778 1 stop_ loop_ _Dipolar_coupling.ID _Dipolar_coupling.Dipolar_coupling_code _Dipolar_coupling.Assembly_atom_ID_1 _Dipolar_coupling.Entity_assembly_ID_1 _Dipolar_coupling.Entity_ID_1 _Dipolar_coupling.Comp_index_ID_1 _Dipolar_coupling.Seq_ID_1 _Dipolar_coupling.Comp_ID_1 _Dipolar_coupling.Atom_ID_1 _Dipolar_coupling.Atom_type_1 _Dipolar_coupling.Atom_isotope_number_1 _Dipolar_coupling.Ambiguity_code_1 _Dipolar_coupling.Assembly_atom_ID_2 _Dipolar_coupling.Entity_assembly_ID_2 _Dipolar_coupling.Entity_ID_2 _Dipolar_coupling.Comp_index_ID_2 _Dipolar_coupling.Seq_ID_2 _Dipolar_coupling.Comp_ID_2 _Dipolar_coupling.Atom_ID_2 _Dipolar_coupling.Atom_type_2 _Dipolar_coupling.Atom_isotope_number_2 _Dipolar_coupling.Ambiguity_code_2 _Dipolar_coupling.Val _Dipolar_coupling.Val_min _Dipolar_coupling.Val_max _Dipolar_coupling.Val_err _Dipolar_coupling.Principal_Euler_angle_alpha_val _Dipolar_coupling.Principal_Euler_angle_beta_val _Dipolar_coupling.Principal_Euler_angle_gamma_val _Dipolar_coupling.Resonance_ID_1 _Dipolar_coupling.Resonance_ID_2 _Dipolar_coupling.Auth_entity_assembly_ID_1 _Dipolar_coupling.Auth_seq_ID_1 _Dipolar_coupling.Auth_comp_ID_1 _Dipolar_coupling.Auth_atom_ID_1 _Dipolar_coupling.Auth_entity_assembly_ID_2 _Dipolar_coupling.Auth_seq_ID_2 _Dipolar_coupling.Auth_comp_ID_2 _Dipolar_coupling.Auth_atom_ID_2 _Dipolar_coupling.Entry_ID _Dipolar_coupling.Dipolar_coupling_list_ID 1 DNH . 1 1 7 7 GLY N N 15 . . 1 1 7 7 GLY H H 1 . 1549 . . 500 . . . . . . 6 GLY N . 6 GLY H 50778 1 2 DNH . 1 1 8 8 SER N N 15 . . 1 1 8 8 SER H H 1 . 2227 . . 500 . . . . . . 7 SER N . 7 SER H 50778 1 3 DNH . 1 1 9 9 THR N N 15 . . 1 1 9 9 THR H H 1 . 2813 . . 500 . . . . . . 8 THR N . 8 THR H 50778 1 4 DNH . 1 1 10 10 PHE N N 15 . . 1 1 10 10 PHE H H 1 . 2393 . . 500 . . . . . . 9 PHE N . 9 PHE H 50778 1 5 DNH . 1 1 11 11 SER N N 15 . . 1 1 11 11 SER H H 1 . 712 . . 500 . . . . . . 10 SER N . 10 SER H 50778 1 6 DNH . 1 1 12 12 HIS N N 15 . . 1 1 12 12 HIS H H 1 . 1380 . . 500 . . . . . . 11 HIS N . 11 HIS H 50778 1 7 DNH . 1 1 13 13 LEU N N 15 . . 1 1 13 13 LEU H H 1 . 3876 . . 500 . . . . . . 12 LEU N . 12 LEU H 50778 1 8 DNH . 1 1 14 14 LEU N N 15 . . 1 1 14 14 LEU H H 1 . 2906 . . 500 . . . . . . 13 LEU N . 13 LEU H 50778 1 9 DNH . 1 1 15 15 VAL N N 15 . . 1 1 15 15 VAL H H 1 . 6816 . . 500 . . . . . . 14 VAL N . 14 VAL H 50778 1 10 DNH . 1 1 17 17 ILE N N 15 . . 1 1 17 17 ILE H H 1 . 1115 . . 500 . . . . . . 16 ILE N . 16 ILE H 50778 1 11 DNH . 1 1 18 18 LEU N N 15 . . 1 1 18 18 LEU H H 1 . 6001 . . 500 . . . . . . 17 LEU N . 17 LEU H 50778 1 12 DNH . 1 1 19 19 LEU N N 15 . . 1 1 19 19 LEU H H 1 . 6683 . . 500 . . . . . . 18 LEU N . 18 LEU H 50778 1 13 DNH . 1 1 20 20 LEU N N 15 . . 1 1 20 20 LEU H H 1 . 2696 . . 500 . . . . . . 19 LEU N . 19 LEU H 50778 1 14 DNH . 1 1 21 21 ILE N N 15 . . 1 1 21 21 ILE H H 1 . 3084 . . 500 . . . . . . 20 ILE N . 20 ILE H 50778 1 15 DNH . 1 1 22 22 GLY N N 15 . . 1 1 22 22 GLY H H 1 . 6872 . . 500 . . . . . . 21 GLY N . 21 GLY H 50778 1 16 DNH . 1 1 23 23 TRP N N 15 . . 1 1 23 23 TRP H H 1 . 5786 . . 500 . . . . . . 22 TRP N . 22 TRP H 50778 1 17 DNH . 1 1 24 24 ILE N N 15 . . 1 1 24 24 ILE H H 1 . 2234 . . 500 . . . . . . 23 ILE N . 23 ILE H 50778 1 18 DNH . 1 1 25 25 VAL N N 15 . . 1 1 25 25 VAL H H 1 . 4992 . . 500 . . . . . . 24 VAL N . 24 VAL H 50778 1 19 DNH . 1 1 26 26 GLY N N 15 . . 1 1 26 26 GLY H H 1 . 7384 . . 500 . . . . . . 25 GLY N . 25 GLY H 50778 1 20 DNH . 1 1 27 27 CYS N N 15 . . 1 1 27 27 CYS H H 1 . 3858 . . 500 . . . . . . 26 CYS N . 26 CYS H 50778 1 21 DNH . 1 1 28 28 ILE N N 15 . . 1 1 28 28 ILE H H 1 . 3004 . . 500 . . . . . . 27 ILE N . 27 ILE H 50778 1 22 DNH . 1 1 29 29 ILE N N 15 . . 1 1 29 29 ILE H H 1 . 6641 . . 500 . . . . . . 28 ILE N . 28 ILE H 50778 1 23 DNH . 1 1 30 30 MET N N 15 . . 1 1 30 30 MET H H 1 . 6683 . . 500 . . . . . . 29 MET N . 29 MET H 50778 1 24 DNH . 1 1 31 31 ILE N N 15 . . 1 1 31 31 ILE H H 1 . 2260 . . 500 . . . . . . 30 ILE N . 30 ILE H 50778 1 25 DNH . 1 1 32 32 TYR N N 15 . . 1 1 32 32 TYR H H 1 . 3989 . . 500 . . . . . . 31 TYR N . 31 TYR H 50778 1 26 DNH . 1 1 33 33 VAL N N 15 . . 1 1 33 33 VAL H H 1 . 7423 . . 500 . . . . . . 32 VAL N . 32 VAL H 50778 1 27 DNH . 1 1 34 34 VAL N N 15 . . 1 1 34 34 VAL H H 1 . 4173 . . 500 . . . . . . 33 VAL N . 33 VAL H 50778 1 28 DNH . 1 1 35 35 PHE N N 15 . . 1 1 35 35 PHE H H 1 . 1021 . . 500 . . . . . . 34 PHE N . 34 PHE H 50778 1 stop_ save_