data_19140 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19140 _Entry.Title ; Dynorphin A R6W ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-04-04 _Entry.Accession_date 2013-04-04 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Johannes Bjorneras . . . 19140 2 Astrid Graslund . . . 19140 3 Lena Maler . . . 19140 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Department of biochemistry and biophysics, Stockholm University' . 19140 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 19140 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 137 19140 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 . . 2013-08-07 2013-04-04 update BMRB 'update entry citation' 19140 1 . . 2013-05-06 2013-04-04 original author 'original release' 19140 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19141 'Dynorphin A, L5S' 19140 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19140 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23705820 _Citation.Full_citation . _Citation.Title 'Membrane interaction of disease-related dynorphin a variants.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 52 _Citation.Journal_issue 24 _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 4157 _Citation.Page_last 4167 _Citation.Year 2013 _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 Johannes Bjorneras . . . 19140 1 2 Astrid Graslund . . . 19140 1 3 Lena Maler . . . 19140 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19140 _Assembly.ID 1 _Assembly.Name R6W-DynA _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 2177 _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 R6W-DynA 1 $R6W-DynA A . yes native no no . . . 19140 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_R6W-DynA _Entity.Sf_category entity _Entity.Sf_framecode R6W-DynA _Entity.Entry_ID 19140 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name R6W-DynA _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 YGGFLWRIRPKLKWDNQ _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 17 _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 2177 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID neuropeptide 19140 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 TYR . 19140 1 2 2 GLY . 19140 1 3 3 GLY . 19140 1 4 4 PHE . 19140 1 5 5 LEU . 19140 1 6 6 TRP . 19140 1 7 7 ARG . 19140 1 8 8 ILE . 19140 1 9 9 ARG . 19140 1 10 10 PRO . 19140 1 11 11 LYS . 19140 1 12 12 LEU . 19140 1 13 13 LYS . 19140 1 14 14 TRP . 19140 1 15 15 ASP . 19140 1 16 16 ASN . 19140 1 17 17 GLN . 19140 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 . TYR 1 1 19140 1 . GLY 2 2 19140 1 . GLY 3 3 19140 1 . PHE 4 4 19140 1 . LEU 5 5 19140 1 . TRP 6 6 19140 1 . ARG 7 7 19140 1 . ILE 8 8 19140 1 . ARG 9 9 19140 1 . PRO 10 10 19140 1 . LYS 11 11 19140 1 . LEU 12 12 19140 1 . LYS 13 13 19140 1 . TRP 14 14 19140 1 . ASP 15 15 19140 1 . ASN 16 16 19140 1 . GLN 17 17 19140 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 19140 _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 $R6W-DynA . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 19140 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 19140 _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 $R6W-DynA . 'obtained from a vendor' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19140 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19140 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _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 R6W-DynA 'natural abundance' . . 1 $R6W-DynA . . 1 . . mM . . . . 19140 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19140 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19140 1 4 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 19140 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19140 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _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 R6W-DynA 'natural abundance' . . 1 $R6W-DynA . . 1 . . mM . . . . 19140 2 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19140 2 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19140 2 4 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 19140 2 5 DMPC [U-2H] . . . . . . 35 . . mM . . . . 19140 2 6 DHPC [U-2H] . . . . . . 115 . . mM . . . . 19140 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 19140 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _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 R6W-DynA 'natural abundance' . . 1 $R6W-DynA . . 1 . . mM . . . . 19140 3 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19140 3 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19140 3 4 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 19140 3 5 DMPG [U-2H] . . . . . . 7 . . mM . . . . 19140 3 6 DMPC [U-2H] . . . . . . 28 . . mM . . . . 19140 3 7 DHPC [U-2H] . . . . . . 115 . . mM . . . . 19140 3 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 19140 _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 'ionic strength' 0.2 . M 19140 1 pH 5.7 . pH 19140 1 pressure 1 . atm 19140 1 temperature 273 . K 19140 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 19140 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19140 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 500 . . . 19140 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 19140 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19140 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19140 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19140 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19140 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19140 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19140 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 19140 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.7 internal direct 1.0 . . . . . . . . . 19140 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19140 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 19140 1 4 '2D 1H-1H NOESY' . . . 19140 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 GLY H H 1 7.910 0.02 . 1 . . . . 3 GLY H . 19140 1 2 . 1 1 3 3 GLY HA2 H 1 3.875 0.02 . 2 . . . . 3 GLY HA2 . 19140 1 3 . 1 1 4 4 PHE H H 1 8.063 0.02 . 1 . . . . 4 PHE H . 19140 1 4 . 1 1 4 4 PHE HA H 1 4.513 0.02 . 1 . . . . 4 PHE HA . 19140 1 5 . 1 1 4 4 PHE HB2 H 1 2.913 0.02 . 2 . . . . 4 PHE HB2 . 19140 1 6 . 1 1 5 5 LEU H H 1 8.083 0.02 . 1 . . . . 5 LEU H . 19140 1 7 . 1 1 5 5 LEU HA H 1 4.227 0.02 . 1 . . . . 5 LEU HA . 19140 1 8 . 1 1 5 5 LEU HB2 H 1 1.471 0.02 . 2 . . . . 5 LEU HB2 . 19140 1 9 . 1 1 6 6 TRP H H 1 7.756 0.02 . 1 . . . . 6 TRP H . 19140 1 10 . 1 1 6 6 TRP HA H 1 4.614 0.02 . 1 . . . . 6 TRP HA . 19140 1 11 . 1 1 6 6 TRP HB2 H 1 3.289 0.02 . 2 . . . . 6 TRP HB2 . 19140 1 12 . 1 1 6 6 TRP HB3 H 1 3.256 0.02 . 2 . . . . 6 TRP HB3 . 19140 1 13 . 1 1 7 7 ARG H H 1 7.882 0.02 . 1 . . . . 7 ARG H . 19140 1 14 . 1 1 7 7 ARG HA H 1 4.236 0.02 . 1 . . . . 7 ARG HA . 19140 1 15 . 1 1 7 7 ARG HB2 H 1 1.746 0.02 . 2 . . . . 7 ARG HB2 . 19140 1 16 . 1 1 7 7 ARG HB3 H 1 1.611 0.02 . 2 . . . . 7 ARG HB3 . 19140 1 17 . 1 1 8 8 ILE H H 1 7.879 0.02 . 1 . . . . 8 ILE H . 19140 1 18 . 1 1 8 8 ILE HA H 1 4.135 0.02 . 1 . . . . 8 ILE HA . 19140 1 19 . 1 1 8 8 ILE HB H 1 1.846 0.02 . 1 . . . . 8 ILE HB . 19140 1 20 . 1 1 8 8 ILE HG12 H 1 1.178 0.02 . 2 . . . . 8 ILE HG12 . 19140 1 21 . 1 1 8 8 ILE HG13 H 1 0.892 0.02 . 2 . . . . 8 ILE HG13 . 19140 1 22 . 1 1 9 9 ARG H H 1 8.224 0.02 . 1 . . . . 9 ARG H . 19140 1 23 . 1 1 9 9 ARG HA H 1 4.556 0.02 . 1 . . . . 9 ARG HA . 19140 1 24 . 1 1 9 9 ARG HB2 H 1 1.831 0.02 . 2 . . . . 9 ARG HB2 . 19140 1 25 . 1 1 9 9 ARG HB3 H 1 1.728 0.02 . 2 . . . . 9 ARG HB3 . 19140 1 26 . 1 1 9 9 ARG HG2 H 1 1.639 0.02 . 2 . . . . 9 ARG HG2 . 19140 1 27 . 1 1 10 10 PRO HA H 1 4.392 0.02 . 1 . . . . 10 PRO HA . 19140 1 28 . 1 1 11 11 LYS H H 1 8.263 0.02 . 1 . . . . 11 LYS H . 19140 1 29 . 1 1 11 11 LYS HA H 1 4.251 0.02 . 1 . . . . 11 LYS HA . 19140 1 30 . 1 1 11 11 LYS HB2 H 1 1.799 0.02 . 2 . . . . 11 LYS HB2 . 19140 1 31 . 1 1 11 11 LYS HB3 H 1 1.716 0.02 . 2 . . . . 11 LYS HB3 . 19140 1 32 . 1 1 12 12 LEU H H 1 8.169 0.02 . 1 . . . . 12 LEU H . 19140 1 33 . 1 1 12 12 LEU HA H 1 4.322 0.02 . 1 . . . . 12 LEU HA . 19140 1 34 . 1 1 12 12 LEU HB2 H 1 1.566 0.02 . 2 . . . . 12 LEU HB2 . 19140 1 35 . 1 1 12 12 LEU HB3 H 1 1.411 0.02 . 2 . . . . 12 LEU HB3 . 19140 1 36 . 1 1 13 13 LYS H H 1 8.109 0.02 . 1 . . . . 13 LYS H . 19140 1 37 . 1 1 13 13 LYS HA H 1 4.242 0.02 . 1 . . . . 13 LYS HA . 19140 1 38 . 1 1 13 13 LYS HB2 H 1 1.684 0.02 . 2 . . . . 13 LYS HB2 . 19140 1 39 . 1 1 13 13 LYS HG2 H 1 1.292 0.02 . 2 . . . . 13 LYS HG2 . 19140 1 40 . 1 1 14 14 TRP H H 1 8.000 0.02 . 1 . . . . 14 TRP H . 19140 1 41 . 1 1 14 14 TRP HA H 1 4.747 0.02 . 1 . . . . 14 TRP HA . 19140 1 42 . 1 1 14 14 TRP HB2 H 1 3.353 0.02 . 2 . . . . 14 TRP HB2 . 19140 1 43 . 1 1 14 14 TRP HB3 H 1 3.241 0.02 . 2 . . . . 14 TRP HB3 . 19140 1 44 . 1 1 15 15 ASP H H 1 8.097 0.02 . 1 . . . . 15 ASP H . 19140 1 45 . 1 1 15 15 ASP HA H 1 4.589 0.02 . 1 . . . . 15 ASP HA . 19140 1 46 . 1 1 15 15 ASP HB2 H 1 2.561 0.02 . 2 . . . . 15 ASP HB2 . 19140 1 47 . 1 1 16 16 ASN H H 1 8.168 0.02 . 1 . . . . 16 ASP H . 19140 1 48 . 1 1 16 16 ASN HA H 1 4.646 0.02 . 1 . . . . 16 ASP HA . 19140 1 49 . 1 1 16 16 ASN HB2 H 1 2.835 0.02 . 2 . . . . 16 ASP HB2 . 19140 1 50 . 1 1 16 16 ASN HB3 H 1 2.724 0.02 . 2 . . . . 16 ASP HB3 . 19140 1 51 . 1 1 17 17 GLN H H 1 7.838 0.02 . 1 . . . . 17 GLN H . 19140 1 52 . 1 1 17 17 GLN HA H 1 4.164 0.02 . 1 . . . . 17 GLN HA . 19140 1 53 . 1 1 17 17 GLN HB2 H 1 2.131 0.02 . 2 . . . . 17 GLN HB2 . 19140 1 54 . 1 1 17 17 GLN HB3 H 1 1.943 0.02 . 2 . . . . 17 GLN HB3 . 19140 1 55 . 1 1 17 17 GLN HG2 H 1 2.287 0.02 . 2 . . . . 17 GLN HG2 . 19140 1 stop_ save_ save_assigned_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 19140 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '2D 1H-1H NOESY' . . . 19140 2 3 '2D 1H-1H TOCSY' . . . 19140 2 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 GLY H H 1 8.063 0.02 . 1 . . . . 3 GLY H . 19140 2 2 . 1 1 3 3 GLY HA2 H 1 3.930 0.02 . 2 . . . . 3 GLY HA2 . 19140 2 3 . 1 1 4 4 PHE H H 1 8.306 0.02 . 1 . . . . 4 PHE H . 19140 2 4 . 1 1 4 4 PHE HA H 1 4.509 0.02 . 1 . . . . 4 PHE HA . 19140 2 5 . 1 1 5 5 LEU H H 1 8.072 0.02 . 1 . . . . 5 LEU H . 19140 2 6 . 1 1 5 5 LEU HA H 1 3.944 0.02 . 1 . . . . 5 LEU HA . 19140 2 7 . 1 1 5 5 LEU HB2 H 1 1.529 0.02 . 2 . . . . 5 LEU HB2 . 19140 2 8 . 1 1 5 5 LEU HG H 1 1.365 0.02 . 1 . . . . 5 LEU HG . 19140 2 9 . 1 1 6 6 TRP H H 1 7.660 0.02 . 1 . . . . 6 TRP H . 19140 2 10 . 1 1 6 6 TRP HA H 1 4.538 0.02 . 1 . . . . 6 TRP HA . 19140 2 11 . 1 1 7 7 ARG H H 1 7.818 0.02 . 1 . . . . 7 ARG H . 19140 2 12 . 1 1 7 7 ARG HA H 1 4.202 0.02 . 1 . . . . 7 ARG HA . 19140 2 13 . 1 1 7 7 ARG HB2 H 1 1.833 0.02 . 2 . . . . 7 ARG HB2 . 19140 2 14 . 1 1 7 7 ARG HB3 H 1 1.724 0.02 . 2 . . . . 7 ARG HB3 . 19140 2 15 . 1 1 8 8 ILE H H 1 7.664 0.02 . 1 . . . . 8 ILE H . 19140 2 16 . 1 1 8 8 ILE HA H 1 4.184 0.02 . 1 . . . . 8 ILE HA . 19140 2 17 . 1 1 8 8 ILE HB H 1 1.896 0.02 . 1 . . . . 8 ILE HB . 19140 2 18 . 1 1 9 9 ARG H H 1 7.987 0.02 . 1 . . . . 9 ARG H . 19140 2 19 . 1 1 9 9 ARG HA H 1 4.503 0.02 . 1 . . . . 9 ARG HA . 19140 2 20 . 1 1 9 9 ARG HB2 H 1 1.795 0.02 . 2 . . . . 9 ARG HB2 . 19140 2 21 . 1 1 10 10 PRO HA H 1 4.466 0.02 . 1 . . . . 10 PRO HA . 19140 2 22 . 1 1 11 11 LYS H H 1 8.149 0.02 . 1 . . . . 11 LYS H . 19140 2 23 . 1 1 11 11 LYS HA H 1 4.281 0.02 . 1 . . . . 11 LYS HA . 19140 2 24 . 1 1 11 11 LYS HB2 H 1 1.774 0.02 . 2 . . . . 11 LYS HB2 . 19140 2 25 . 1 1 12 12 LEU H H 1 8.025 0.02 . 1 . . . . 12 LEU H . 19140 2 26 . 1 1 12 12 LEU HA H 1 4.390 0.02 . 1 . . . . 12 LEU HA . 19140 2 27 . 1 1 12 12 LEU HB2 H 1 1.606 0.02 . 2 . . . . 12 LEU HB2 . 19140 2 28 . 1 1 13 13 LYS H H 1 7.937 0.02 . 1 . . . . 13 LYS H . 19140 2 29 . 1 1 13 13 LYS HA H 1 4.383 0.02 . 1 . . . . 13 LYS HA . 19140 2 30 . 1 1 13 13 LYS HB2 H 1 1.797 0.02 . 2 . . . . 13 LYS HB2 . 19140 2 31 . 1 1 13 13 LYS HB3 H 1 1.715 0.02 . 2 . . . . 13 LYS HB3 . 19140 2 32 . 1 1 14 14 TRP H H 1 8.183 0.02 . 1 . . . . 14 TRP H . 19140 2 33 . 1 1 14 14 TRP HA H 1 4.750 0.02 . 1 . . . . 14 TRP HA . 19140 2 34 . 1 1 14 14 TRP HB2 H 1 3.364 0.02 . 2 . . . . 14 TRP HB2 . 19140 2 35 . 1 1 14 14 TRP HB3 H 1 3.176 0.02 . 2 . . . . 14 TRP HB3 . 19140 2 36 . 1 1 15 15 ASP H H 1 8.195 0.02 . 1 . . . . 15 ASP H . 19140 2 37 . 1 1 15 15 ASP HA H 1 4.644 0.02 . 1 . . . . 15 ASP HA . 19140 2 38 . 1 1 15 15 ASP HB2 H 1 2.626 0.02 . 2 . . . . 15 ASP HB2 . 19140 2 39 . 1 1 16 16 ASN H H 1 8.264 0.02 . 1 . . . . 16 ASN H . 19140 2 40 . 1 1 16 16 ASN HA H 1 4.732 0.02 . 1 . . . . 16 ASN HA . 19140 2 41 . 1 1 16 16 ASN HB2 H 1 2.853 0.02 . 2 . . . . 16 ASN HB2 . 19140 2 42 . 1 1 16 16 ASN HB3 H 1 2.738 0.02 . 2 . . . . 16 ASN HB3 . 19140 2 43 . 1 1 17 17 GLN H H 1 7.879 0.02 . 1 . . . . 17 GLN H . 19140 2 44 . 1 1 17 17 GLN HA H 1 4.170 0.02 . 1 . . . . 17 GLN HA . 19140 2 45 . 1 1 17 17 GLN HB2 H 1 2.146 0.02 . 2 . . . . 17 GLN HB2 . 19140 2 46 . 1 1 17 17 GLN HB3 H 1 1.963 0.02 . 2 . . . . 17 GLN HB3 . 19140 2 47 . 1 1 17 17 GLN HG2 H 1 2.312 0.02 . 2 . . . . 17 GLN HG2 . 19140 2 stop_ save_ save_assigned_chem_shift_list_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_3 _Assigned_chem_shift_list.Entry_ID 19140 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 5 '2D 1H-1H TOCSY' . . . 19140 3 6 '2D 1H-1H NOESY' . . . 19140 3 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 2 2 GLY HA2 H 1 3.817 0.02 . 2 . . . . 2 GLY HA2 . 19140 3 2 . 1 1 3 3 GLY H H 1 8.001 0.02 . 1 . . . . 3 GLY H . 19140 3 3 . 1 1 3 3 GLY HA2 H 1 3.913 0.02 . 2 . . . . 3 GLY HA2 . 19140 3 4 . 1 1 4 4 PHE H H 1 8.220 0.02 . 1 . . . . 4 PHE H . 19140 3 5 . 1 1 4 4 PHE HA H 1 4.620 0.02 . 1 . . . . 4 PHE HA . 19140 3 6 . 1 1 5 5 LEU H H 1 8.319 0.02 . 1 . . . . 5 SER H . 19140 3 7 . 1 1 5 5 LEU HA H 1 4.387 0.02 . 1 . . . . 5 SER HA . 19140 3 8 . 1 1 6 6 TRP H H 1 8.190 0.02 . 1 . . . . 6 ARG H . 19140 3 9 . 1 1 6 6 TRP HA H 1 4.300 0.02 . 1 . . . . 6 ARG HA . 19140 3 10 . 1 1 7 7 ARG H H 1 8.205 0.02 . 1 . . . . 7 ARG H . 19140 3 11 . 1 1 7 7 ARG HA H 1 4.394 0.02 . 1 . . . . 7 ARG HA . 19140 3 12 . 1 1 8 8 ILE H H 1 8.004 0.02 . 1 . . . . 8 ILE H . 19140 3 13 . 1 1 8 8 ILE HA H 1 4.193 0.02 . 1 . . . . 8 ILE HA . 19140 3 14 . 1 1 9 9 ARG H H 1 8.239 0.02 . 1 . . . . 9 ARG H . 19140 3 15 . 1 1 9 9 ARG HA H 1 4.603 0.02 . 1 . . . . 9 ARG HA . 19140 3 16 . 1 1 10 10 PRO HA H 1 4.491 0.02 . 1 . . . . 10 PRO HA . 19140 3 17 . 1 1 11 11 LYS H H 1 8.239 0.02 . 1 . . . . 11 LYS H . 19140 3 18 . 1 1 11 11 LYS HA H 1 4.295 0.02 . 1 . . . . 11 LYS HA . 19140 3 19 . 1 1 12 12 LEU H H 1 8.159 0.02 . 1 . . . . 12 LEU H . 19140 3 20 . 1 1 12 12 LEU HA H 1 4.369 0.02 . 1 . . . . 12 LEU HA . 19140 3 21 . 1 1 13 13 LYS H H 1 8.026 0.02 . 1 . . . . 13 LYS H . 19140 3 22 . 1 1 13 13 LYS HA H 1 4.290 0.02 . 1 . . . . 13 LYS HA . 19140 3 23 . 1 1 14 14 TRP H H 1 8.097 0.02 . 1 . . . . 14 TRP H . 19140 3 24 . 1 1 14 14 TRP HA H 1 4.744 0.02 . 1 . . . . 14 TRP HA . 19140 3 25 . 1 1 14 14 TRP HB2 H 1 3.368 0.02 . 2 . . . . 14 TRP HB2 . 19140 3 26 . 1 1 14 14 TRP HB3 H 1 3.219 0.02 . 2 . . . . 14 TRP HB3 . 19140 3 27 . 1 1 15 15 ASP H H 1 8.144 0.02 . 1 . . . . 15 ASP H . 19140 3 28 . 1 1 15 15 ASP HA H 1 4.626 0.02 . 1 . . . . 15 ASP HA . 19140 3 29 . 1 1 15 15 ASP HB2 H 1 2.597 0.02 . 2 . . . . 15 ASP HB2 . 19140 3 30 . 1 1 16 16 ASN H H 1 8.250 0.02 . 1 . . . . 16 ASN H . 19140 3 31 . 1 1 16 16 ASN HA H 1 4.679 0.02 . 1 . . . . 16 ASN HA . 19140 3 32 . 1 1 16 16 ASN HB2 H 1 2.848 0.02 . 2 . . . . 16 ASN HB2 . 19140 3 33 . 1 1 16 16 ASN HB3 H 1 2.731 0.02 . 2 . . . . 16 ASN HB3 . 19140 3 34 . 1 1 17 17 GLN H H 1 7.868 0.02 . 1 . . . . 17 GLN H . 19140 3 35 . 1 1 17 17 GLN HA H 1 4.168 0.02 . 1 . . . . 17 GLN HA . 19140 3 stop_ save_