data_6774 save_study_list _Study_list.Sf_category study_list _Study_list.Sf_framecode study_list _Study_list.Entry_ID 6774 _Study_list.ID 1 loop_ _Study.ID _Study.Name _Study.Type _Study.Details _Study.Entry_ID _Study.Study_list_ID 1 'Investigation of bombinin H2 in DPC micelles' 'Structure analysis' . 6774 1 stop_ loop_ _Study_keyword.Study_ID _Study_keyword.Keyword _Study_keyword.Entry_ID _Study_keyword.Study_list_ID . 'NMR structure' 6774 1 stop_ save_ ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6774 _Entry.Title ; 1H and Calpha assignments for bombinin H2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-08-15 _Entry.Accession_date 2005-08-15 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Klaus Zangger . . . 6774 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6774 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 17 6774 '1H chemical shifts' 99 6774 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 . . 2008-09-23 2005-08-15 update BMRB 'complete entry citation' 6774 2 . . 2008-07-01 2005-08-15 update BMRB 'update entry citation' 6774 1 . . 2007-03-27 2005-08-15 original author 'original release' 6774 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2AP7 'BMRB Entry Tracking System' 6774 . 6775 'mutant that contains D-ILE at position 2' 6774 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6774 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18586045 _Citation.Full_citation . _Citation.Title 'Structures of the glycine-rich diastereomeric peptides bombinin H2 and H4' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Toxicon. _Citation.Journal_name_full . _Citation.Journal_volume 52 _Citation.Journal_issue 2 _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 246 _Citation.Page_last 254 _Citation.Year 2008 _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 Klaus Zangger . . . 6774 1 2 Ruth Gossler R. . . 6774 1 3 Leila Khatai . . . 6774 1 4 Karl Lohner K. . . 6774 1 5 Alexander Jilek . . . 6774 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6774 _Assembly.ID 1 _Assembly.Name 'Bombinin H2' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _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 'Bombinin H2' 1 $Bombinin_H2 . . yes native no no . . . 6774 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Bombinin_H2 _Entity.Sf_category entity _Entity.Sf_framecode Bombinin_H2 _Entity.Entry_ID 6774 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Bombinin H2' _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 ; IIGPVLGLVGSALGGLLKKI ; _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 20 _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 2015-01-28 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 PDB 2AP7 . "Solution Structure Of Bombinin H2 In Dpc Micelles" . . . . . 100.00 20 100.00 100.00 1.37e-01 . . . . 6774 1 2 no EMBL CAA42216 . "Bombinin-like peptide [Bombina variegata]" . . . . . 100.00 137 100.00 100.00 1.61e-02 . . . . 6774 1 3 no EMBL CAB61443 . "bombinin-like peptide precursor [Bombina variegata]" . . . . . 100.00 137 100.00 100.00 7.08e-03 . . . . 6774 1 4 no SP P29006 . "RecName: Full=Bombinin-like peptides 1; Contains: RecName: Full=Acidic peptide 1-1; Contains: RecName: Full=Bombinin-like pepti" . . . . . 100.00 137 100.00 100.00 1.61e-02 . . . . 6774 1 5 no SP P82285 . "RecName: Full=Bombinin-H5 [Bombina variegata]" . . . . . 100.00 21 100.00 100.00 1.57e-01 . . . . 6774 1 6 no SP P82286 . "RecName: Full=Bombinin-like peptides 2; Contains: RecName: Full=Acidic peptide 2-1; Contains: RecName: Full=Bombinin-like pepti" . . . . . 100.00 137 100.00 100.00 7.08e-03 . . . . 6774 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 . ILE . 6774 1 2 . ILE . 6774 1 3 . GLY . 6774 1 4 . PRO . 6774 1 5 . VAL . 6774 1 6 . LEU . 6774 1 7 . GLY . 6774 1 8 . LEU . 6774 1 9 . VAL . 6774 1 10 . GLY . 6774 1 11 . SER . 6774 1 12 . ALA . 6774 1 13 . LEU . 6774 1 14 . GLY . 6774 1 15 . GLY . 6774 1 16 . LEU . 6774 1 17 . LEU . 6774 1 18 . LYS . 6774 1 19 . LYS . 6774 1 20 . ILE . 6774 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 . ILE 1 1 6774 1 . ILE 2 2 6774 1 . GLY 3 3 6774 1 . PRO 4 4 6774 1 . VAL 5 5 6774 1 . LEU 6 6 6774 1 . GLY 7 7 6774 1 . LEU 8 8 6774 1 . VAL 9 9 6774 1 . GLY 10 10 6774 1 . SER 11 11 6774 1 . ALA 12 12 6774 1 . LEU 13 13 6774 1 . GLY 14 14 6774 1 . GLY 15 15 6774 1 . LEU 16 16 6774 1 . LEU 17 17 6774 1 . LYS 18 18 6774 1 . LYS 19 19 6774 1 . ILE 20 20 6774 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 6774 _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 $Bombinin_H2 . 8348 . no . 'European frog' . . Eukaryota Metazoa Bombina variegata . . . . . . . . . . . . . . . . . . . . . 6774 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 6774 _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 $Bombinin_H2 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6774 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6774 _Sample.ID 1 _Sample.Type micelle _Sample.Sub_type . _Sample.Details 'Bombinin H2 in DPC micelles' _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 'Bombinin H2' . . . 1 $Bombinin_H2 . protein 3 . . mM . . . . 6774 1 2 'Dodecylphosphocholine (DPC)' . . . . . . lipid 100 . . mM . . . . 6774 1 3 KPi . . . . . . buffer 50 . . mM . . . . 6774 1 4 NaN3 . . . . . . 'antimicrobial agent' 0.02 . . % . . . . 6774 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 6774 _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 5.0 0.2 pH 6774 1 temperature 298 1 K 6774 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Varian_INOVA_600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Varian_INOVA_600 _NMR_spectrometer.Entry_ID 6774 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 6774 _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 NOESY no . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6774 1 2 TOCSY no . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6774 1 3 C13-HSQC no . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6774 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6774 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'referenced to DSS' 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 carbon' . . . . ppm 0 internal direct 1.0 . . . . . . . . . 6774 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 6774 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6774 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 $sample_1 isotropic 6774 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 ILE HA H 1 4.121 0.02 . 1 . . . . 1 ILE HA . 6774 1 2 . 1 1 1 1 ILE HB H 1 1.946 0.02 . 1 . . . . 1 ILE HB . 6774 1 3 . 1 1 1 1 ILE HG12 H 1 0.938 0.02 . 9 . . . . 1 ILE HG11 . 6774 1 4 . 1 1 1 1 ILE HD11 H 1 0.859 0.02 . 1 . . . . 1 ILE HD11 . 6774 1 5 . 1 1 1 1 ILE HD12 H 1 0.859 0.02 . 1 . . . . 1 ILE HD11 . 6774 1 6 . 1 1 1 1 ILE HD13 H 1 0.859 0.02 . 1 . . . . 1 ILE HD11 . 6774 1 7 . 1 1 1 1 ILE CA C 13 62.092 0.02 . 1 . . . . 1 ILE CA . 6774 1 8 . 1 1 2 2 ILE H H 1 8.672 0.02 . 1 . . . . 2 ILE HN . 6774 1 9 . 1 1 2 2 ILE HA H 1 4.192 0.02 . 1 . . . . 2 ILE HA . 6774 1 10 . 1 1 2 2 ILE HB H 1 1.930 0.02 . 1 . . . . 2 ILE HB . 6774 1 11 . 1 1 2 2 ILE HG12 H 1 1.228 0.02 . 9 . . . . 2 ILE HG11 . 6774 1 12 . 1 1 2 2 ILE HD11 H 1 0.858 0.02 . 1 . . . . 2 ILE HD11 . 6774 1 13 . 1 1 2 2 ILE HD12 H 1 0.858 0.02 . 1 . . . . 2 ILE HD11 . 6774 1 14 . 1 1 2 2 ILE HD13 H 1 0.858 0.02 . 1 . . . . 2 ILE HD11 . 6774 1 15 . 1 1 2 2 ILE CA C 13 61.606 0.02 . 1 . . . . 2 ILE CA . 6774 1 16 . 1 1 3 3 GLY H H 1 8.589 0.02 . 1 . . . . 3 GLY HN . 6774 1 17 . 1 1 3 3 GLY HA2 H 1 4.052 0.02 . 2 . . . . 3 GLY HA1 . 6774 1 18 . 1 1 3 3 GLY CA C 13 46.590 0.02 . 1 . . . . 3 GLY CA . 6774 1 19 . 1 1 4 4 PRO HA H 1 4.399 0.02 . 1 . . . . 4 PRO HA . 6774 1 20 . 1 1 4 4 PRO HB2 H 1 2.278 0.02 . 2 . . . . 4 PRO HB1 . 6774 1 21 . 1 1 4 4 PRO HG2 H 1 1.914 0.02 . 2 . . . . 4 PRO HG1 . 6774 1 22 . 1 1 4 4 PRO HD2 H 1 3.670 0.02 . 2 . . . . 4 PRO HD1 . 6774 1 23 . 1 1 4 4 PRO CA C 13 64.617 0.02 . 1 . . . . 4 PRO CA . 6774 1 24 . 1 1 5 5 VAL H H 1 8.269 0.02 . 1 . . . . 5 VAL HN . 6774 1 25 . 1 1 5 5 VAL HA H 1 3.795 0.02 . 1 . . . . 5 VAL HA . 6774 1 26 . 1 1 5 5 VAL HB H 1 2.249 0.02 . 1 . . . . 5 VAL HB . 6774 1 27 . 1 1 5 5 VAL HG11 H 1 1.007 0.02 . 4 . . . . 5 VAL HG11 . 6774 1 28 . 1 1 5 5 VAL HG12 H 1 1.007 0.02 . 4 . . . . 5 VAL HG11 . 6774 1 29 . 1 1 5 5 VAL HG13 H 1 1.007 0.02 . 4 . . . . 5 VAL HG11 . 6774 1 30 . 1 1 5 5 VAL CA C 13 65.833 0.02 . 1 . . . . 5 VAL CA . 6774 1 31 . 1 1 6 6 LEU H H 1 8.462 0.02 . 1 . . . . 6 LEU HN . 6774 1 32 . 1 1 6 6 LEU HA H 1 3.981 0.02 . 1 . . . . 6 LEU HA . 6774 1 33 . 1 1 6 6 LEU HB2 H 1 1.693 0.02 . 2 . . . . 6 LEU HB1 . 6774 1 34 . 1 1 6 6 LEU HG H 1 0.917 0.02 . 1 . . . . 6 LEU HG . 6774 1 35 . 1 1 6 6 LEU HD11 H 1 0.943 0.02 . 4 . . . . 6 LEU HD11 . 6774 1 36 . 1 1 6 6 LEU HD12 H 1 0.943 0.02 . 4 . . . . 6 LEU HD11 . 6774 1 37 . 1 1 6 6 LEU HD13 H 1 0.943 0.02 . 4 . . . . 6 LEU HD11 . 6774 1 38 . 1 1 7 7 GLY H H 1 8.295 0.02 . 1 . . . . 7 GLY HN . 6774 1 39 . 1 1 7 7 GLY HA2 H 1 3.854 0.02 . 2 . . . . 7 GLY HA1 . 6774 1 40 . 1 1 7 7 GLY CA C 13 46.910 0.02 . 1 . . . . 7 GLY CA . 6774 1 41 . 1 1 8 8 LEU H H 1 7.693 0.02 . 1 . . . . 8 LEU HN . 6774 1 42 . 1 1 8 8 LEU HA H 1 4.220 0.02 . 1 . . . . 8 LEU HA . 6774 1 43 . 1 1 8 8 LEU HB2 H 1 1.849 0.02 . 2 . . . . 8 LEU HB1 . 6774 1 44 . 1 1 8 8 LEU HG H 1 1.723 0.02 . 1 . . . . 8 LEU HG . 6774 1 45 . 1 1 8 8 LEU CA C 13 57.725 0.02 . 1 . . . . 8 LEU CA . 6774 1 46 . 1 1 9 9 VAL H H 1 8.200 0.02 . 1 . . . . 9 VAL HN . 6774 1 47 . 1 1 9 9 VAL HA H 1 3.623 0.02 . 1 . . . . 9 VAL HA . 6774 1 48 . 1 1 9 9 VAL HB H 1 2.229 0.02 . 1 . . . . 9 VAL HB . 6774 1 49 . 1 1 9 9 VAL HG11 H 1 1.012 0.02 . 4 . . . . 9 VAL HG11 . 6774 1 50 . 1 1 9 9 VAL HG12 H 1 1.012 0.02 . 4 . . . . 9 VAL HG11 . 6774 1 51 . 1 1 9 9 VAL HG13 H 1 1.012 0.02 . 4 . . . . 9 VAL HG11 . 6774 1 52 . 1 1 9 9 VAL CA C 13 66.307 0.02 . 1 . . . . 9 VAL CA . 6774 1 53 . 1 1 10 10 GLY H H 1 8.659 0.02 . 1 . . . . 10 GLY HN . 6774 1 54 . 1 1 10 10 GLY HA2 H 1 3.841 0.02 . 2 . . . . 10 GLY HA1 . 6774 1 55 . 1 1 10 10 GLY CA C 13 47.580 0.02 . 1 . . . . 10 GLY CA . 6774 1 56 . 1 1 11 11 SER H H 1 8.261 0.02 . 1 . . . . 11 SER HN . 6774 1 57 . 1 1 11 11 SER HA H 1 4.280 0.02 . 1 . . . . 11 SER HA . 6774 1 58 . 1 1 11 11 SER HB2 H 1 4.007 0.02 . 1 . . . . 11 SER HB1 . 6774 1 59 . 1 1 11 11 SER HB3 H 1 4.007 0.02 . 1 . . . . 11 SER HB2 . 6774 1 60 . 1 1 11 11 SER CA C 13 61.356 0.02 . 1 . . . . 11 SER CA . 6774 1 61 . 1 1 11 11 SER CB C 13 62.962 0.02 . 1 . . . . 11 SER CB . 6774 1 62 . 1 1 12 12 ALA H H 1 8.137 0.02 . 1 . . . . 12 ALA HN . 6774 1 63 . 1 1 12 12 ALA HA H 1 4.235 0.02 . 1 . . . . 12 ALA HA . 6774 1 64 . 1 1 12 12 ALA HB1 H 1 1.517 0.02 . 1 . . . . 12 ALA HB1 . 6774 1 65 . 1 1 12 12 ALA HB2 H 1 1.517 0.02 . 1 . . . . 12 ALA HB1 . 6774 1 66 . 1 1 12 12 ALA HB3 H 1 1.517 0.02 . 1 . . . . 12 ALA HB1 . 6774 1 67 . 1 1 12 12 ALA CA C 13 54.679 0.02 . 1 . . . . 12 ALA CA . 6774 1 68 . 1 1 13 13 LEU H H 1 8.424 0.02 . 1 . . . . 13 LEU HN . 6774 1 69 . 1 1 13 13 LEU HA H 1 4.135 0.02 . 1 . . . . 13 LEU HA . 6774 1 70 . 1 1 13 13 LEU HB2 H 1 1.727 0.02 . 2 . . . . 13 LEU HB1 . 6774 1 71 . 1 1 13 13 LEU HG H 1 1.496 0.02 . 1 . . . . 13 LEU HG . 6774 1 72 . 1 1 13 13 LEU HD11 H 1 0.847 0.02 . 4 . . . . 13 LEU HD11 . 6774 1 73 . 1 1 13 13 LEU HD12 H 1 0.847 0.02 . 4 . . . . 13 LEU HD11 . 6774 1 74 . 1 1 13 13 LEU HD13 H 1 0.847 0.02 . 4 . . . . 13 LEU HD11 . 6774 1 75 . 1 1 13 13 LEU CA C 13 57.270 0.02 . 1 . . . . 13 LEU CA . 6774 1 76 . 1 1 14 14 GLY H H 1 8.295 0.02 . 1 . . . . 14 GLY HN . 6774 1 77 . 1 1 14 14 GLY HA2 H 1 3.777 0.02 . 2 . . . . 14 GLY HA1 . 6774 1 78 . 1 1 15 15 GLY H H 1 8.156 0.02 . 1 . . . . 15 GLY HN . 6774 1 79 . 1 1 15 15 GLY HA2 H 1 3.903 0.02 . 2 . . . . 15 GLY HA1 . 6774 1 80 . 1 1 16 16 LEU H H 1 7.979 0.02 . 1 . . . . 16 LEU HN . 6774 1 81 . 1 1 16 16 LEU HA H 1 4.110 0.02 . 1 . . . . 16 LEU HA . 6774 1 82 . 1 1 16 16 LEU HB2 H 1 1.776 0.02 . 2 . . . . 16 LEU HB1 . 6774 1 83 . 1 1 16 16 LEU CA C 13 57.686 0.02 . 1 . . . . 16 LEU CA . 6774 1 84 . 1 1 17 17 LEU H H 1 8.211 0.02 . 1 . . . . 17 LEU HN . 6774 1 85 . 1 1 17 17 LEU HA H 1 3.984 0.02 . 1 . . . . 17 LEU HA . 6774 1 86 . 1 1 17 17 LEU HB2 H 1 1.724 0.02 . 2 . . . . 17 LEU HB1 . 6774 1 87 . 1 1 17 17 LEU HG H 1 1.554 0.02 . 1 . . . . 17 LEU HG . 6774 1 88 . 1 1 17 17 LEU HD11 H 1 0.859 0.02 . 4 . . . . 17 LEU HD11 . 6774 1 89 . 1 1 17 17 LEU HD12 H 1 0.859 0.02 . 4 . . . . 17 LEU HD11 . 6774 1 90 . 1 1 17 17 LEU HD13 H 1 0.859 0.02 . 4 . . . . 17 LEU HD11 . 6774 1 91 . 1 1 17 17 LEU CA C 13 57.951 0.02 . 1 . . . . 17 LEU CA . 6774 1 92 . 1 1 18 18 LYS H H 1 7.691 0.02 . 1 . . . . 18 LYS HN . 6774 1 93 . 1 1 18 18 LYS HA H 1 4.034 0.02 . 1 . . . . 18 LYS HA . 6774 1 94 . 1 1 18 18 LYS HB2 H 1 1.838 0.02 . 2 . . . . 18 LYS HB1 . 6774 1 95 . 1 1 18 18 LYS HG2 H 1 1.535 0.02 . 2 . . . . 18 LYS HG1 . 6774 1 96 . 1 1 18 18 LYS HD2 H 1 1.668 0.02 . 2 . . . . 18 LYS HD1 . 6774 1 97 . 1 1 18 18 LYS HZ1 H 1 7.050 0.02 . 2 . . . . 18 LYS HZ . 6774 1 98 . 1 1 18 18 LYS HZ2 H 1 7.050 0.02 . 2 . . . . 18 LYS HZ . 6774 1 99 . 1 1 18 18 LYS HZ3 H 1 7.050 0.02 . 2 . . . . 18 LYS HZ . 6774 1 100 . 1 1 18 18 LYS CA C 13 58.550 0.02 . 1 . . . . 18 LYS CA . 6774 1 101 . 1 1 19 19 LYS H H 1 7.607 0.02 . 1 . . . . 19 LYS HN . 6774 1 102 . 1 1 19 19 LYS HA H 1 4.143 0.02 . 1 . . . . 19 LYS HA . 6774 1 103 . 1 1 19 19 LYS HB2 H 1 1.971 0.02 . 2 . . . . 19 LYS HB1 . 6774 1 104 . 1 1 19 19 LYS HG2 H 1 1.517 0.02 . 2 . . . . 19 LYS HG1 . 6774 1 105 . 1 1 19 19 LYS HD2 H 1 1.661 0.02 . 2 . . . . 19 LYS HD1 . 6774 1 106 . 1 1 19 19 LYS HZ1 H 1 7.195 0.02 . 2 . . . . 19 LYS HZ . 6774 1 107 . 1 1 19 19 LYS HZ2 H 1 7.195 0.02 . 2 . . . . 19 LYS HZ . 6774 1 108 . 1 1 19 19 LYS HZ3 H 1 7.195 0.02 . 2 . . . . 19 LYS HZ . 6774 1 109 . 1 1 20 20 ILE H H 1 7.604 0.02 . 1 . . . . 20 ILE HN . 6774 1 110 . 1 1 20 20 ILE HA H 1 3.938 0.02 . 1 . . . . 20 ILE HA . 6774 1 111 . 1 1 20 20 ILE HB H 1 1.958 0.02 . 1 . . . . 20 ILE HB . 6774 1 112 . 1 1 20 20 ILE HG12 H 1 1.164 0.02 . 9 . . . . 20 ILE HG11 . 6774 1 113 . 1 1 20 20 ILE HD11 H 1 0.887 0.02 . 1 . . . . 20 ILE HD11 . 6774 1 114 . 1 1 20 20 ILE HD12 H 1 0.887 0.02 . 1 . . . . 20 ILE HD11 . 6774 1 115 . 1 1 20 20 ILE HD13 H 1 0.887 0.02 . 1 . . . . 20 ILE HD11 . 6774 1 116 . 1 1 20 20 ILE CA C 13 62.611 0.02 . 1 . . . . 20 ILE CA . 6774 1 stop_ save_