data_34650 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34650 _Entry.Title ; NMR structure of human ACE2 21-42 fragment in HFIP/water 50/50 v/v ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-07-14 _Entry.Accession_date 2021-07-14 _Entry.Last_release_date 2021-08-30 _Entry.Original_release_date 2021-08-30 _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 'SOLUTION NMR' _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 A. Santoro A. . . . 34650 2 M. Buonocore M. . . . 34650 3 M. Grimaldi M. . . . 34650 4 A.M. D'Ursi A.M. . . . 34650 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID ACE2 . 34650 'ANTIVIRAL PROTEIN' . 34650 COVID-19 . 34650 SARS-CoV-2 . 34650 'STRUCTURE FROM CYANA 2.1' . 34650 'angiotensin converting enzyme 2' . 34650 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34650 spectral_peak_list 1 34650 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 55 34650 '1H chemical shifts' 147 34650 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 . . 2023-09-08 2021-07-14 update BMRB 'update entry citation' 34650 1 . . 2022-07-21 2021-07-14 original author 'original release' 34650 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7P55 'BMRB Entry Tracking System' 34650 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34650 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36406731 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural analysis of a simplified model reproducing SARS-CoV-2 S RBD/ACE2 binding site ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Heliyon _Citation.Journal_name_full Heliyon _Citation.Journal_volume 8 _Citation.Journal_issue 11 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2405-8440 _Citation.Journal_CSD 0353 _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 e11568 _Citation.Page_last e11568 _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 Michela Buonocore M. . . . 34650 1 2 Angelo Santoro A. . . . 34650 1 3 Manuela Grimaldi M. . . . 34650 1 4 Verdiana Covelli V. . . . 34650 1 5 Mohammad Firoznezhad M. . . . 34650 1 6 Manuela Rodriquez M. . . . 34650 1 7 Matteo Santin M. . . . 34650 1 8 'Anna Maria' D'Ursi A. M. . . 34650 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34650 _Assembly.ID 1 _Assembly.Name 'Processed angiotensin-converting enzyme 2' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 34650 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34650 _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 A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; IEEQAKTFLDKFNHEAEDLF YQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 22 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2718.941 _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 21 ILE . 34650 1 2 22 GLU . 34650 1 3 23 GLU . 34650 1 4 24 GLN . 34650 1 5 25 ALA . 34650 1 6 26 LYS . 34650 1 7 27 THR . 34650 1 8 28 PHE . 34650 1 9 29 LEU . 34650 1 10 30 ASP . 34650 1 11 31 LYS . 34650 1 12 32 PHE . 34650 1 13 33 ASN . 34650 1 14 34 HIS . 34650 1 15 35 GLU . 34650 1 16 36 ALA . 34650 1 17 37 GLU . 34650 1 18 38 ASP . 34650 1 19 39 LEU . 34650 1 20 40 PHE . 34650 1 21 41 TYR . 34650 1 22 42 GLN . 34650 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 34650 1 . GLU 2 2 34650 1 . GLU 3 3 34650 1 . GLN 4 4 34650 1 . ALA 5 5 34650 1 . LYS 6 6 34650 1 . THR 7 7 34650 1 . PHE 8 8 34650 1 . LEU 9 9 34650 1 . ASP 10 10 34650 1 . LYS 11 11 34650 1 . PHE 12 12 34650 1 . ASN 13 13 34650 1 . HIS 14 14 34650 1 . GLU 15 15 34650 1 . ALA 16 16 34650 1 . GLU 17 17 34650 1 . ASP 18 18 34650 1 . LEU 19 19 34650 1 . PHE 20 20 34650 1 . TYR 21 21 34650 1 . GLN 22 22 34650 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 34650 _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 . . . . . . . . . . . . . 34650 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 34650 _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 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34650 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34650 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 2.5 mM ACE(21-42), 40 % v/v H2O, 10 % v/v [U-100% 2H] D2O, 50 v/v Hexafluoroisopropanol, 50% hexafluoroisopropanol/40% H2O/10% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '50% hexafluoroisopropanol/40% 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 ACE(21-42) 'natural abundance' . . 1 $entity_1 . . 2.5 . . mM . . . . 34650 1 2 H2O 'natural abundance' . . . . . . 40 . . '% v/v' . . . . 34650 1 3 D2O '[U-100% 2H]' . . . . . . 10 . . '% v/v' . . . . 34650 1 4 Hexafluoroisopropanol 'natural abundance' . . . . . . 50 . . v/v . . . . 34650 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 34650 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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 . 'Not defined' 34650 1 pH 2.5 0.1 pH 34650 1 pressure 1 . atm 34650 1 temperature 298 . K 34650 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34650 _Software.ID 1 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Lee . . 34650 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34650 1 'peak picking' . 34650 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34650 _Software.ID 2 _Software.Type . _Software.Name TALOS-N _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bax . . 34650 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34650 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34650 _Software.ID 3 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34650 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34650 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 34650 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE II' _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 34650 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 NMR_spectrometer_1 Bruker 'AVANCE II' . 500 . . . 34650 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 34650 _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-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34650 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34650 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34650 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 34650 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 34650 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34650 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 34650 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 . _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' . . . 34650 1 2 '2D 1H-1H NOESY' . . . 34650 1 3 '2D 1H-13C HSQC' . . . 34650 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 1 1 ILE H H 1 8.476 0.004 . . . . . . A 21 ILE H1 . 34650 1 2 . 1 . 1 1 1 ILE HA H 1 4.595 0.024 . . . . . . A 21 ILE HA . 34650 1 3 . 1 . 1 1 1 ILE HB H 1 1.907 0.000 . . . . . . A 21 ILE HB . 34650 1 4 . 1 . 1 1 1 ILE HG21 H 1 0.965 0.004 . . . . . . A 21 ILE HG21 . 34650 1 5 . 1 . 1 1 1 ILE HG22 H 1 0.965 0.004 . . . . . . A 21 ILE HG22 . 34650 1 6 . 1 . 1 1 1 ILE HG23 H 1 0.965 0.004 . . . . . . A 21 ILE HG23 . 34650 1 7 . 1 . 1 1 1 ILE HD11 H 1 0.883 0.000 . . . . . . A 21 ILE HD11 . 34650 1 8 . 1 . 1 1 1 ILE HD12 H 1 0.883 0.000 . . . . . . A 21 ILE HD12 . 34650 1 9 . 1 . 1 1 1 ILE HD13 H 1 0.883 0.000 . . . . . . A 21 ILE HD13 . 34650 1 10 . 1 . 1 1 1 ILE CG2 C 13 13.546 0.000 . . . . . . A 21 ILE CG2 . 34650 1 11 . 1 . 1 1 1 ILE CD1 C 13 9.779 0.000 . . . . . . A 21 ILE CD1 . 34650 1 12 . 1 . 1 2 2 GLU H H 1 8.825 0.007 . . . . . . A 22 GLU H . 34650 1 13 . 1 . 1 2 2 GLU HA H 1 4.046 0.007 . . . . . . A 22 GLU HA . 34650 1 14 . 1 . 1 2 2 GLU HB2 H 1 2.038 0.014 . . . . . . A 22 GLU HB2 . 34650 1 15 . 1 . 1 2 2 GLU HB3 H 1 2.038 0.014 . . . . . . A 22 GLU HB3 . 34650 1 16 . 1 . 1 2 2 GLU HG2 H 1 2.428 0.009 . . . . . . A 22 GLU HG2 . 34650 1 17 . 1 . 1 2 2 GLU HG3 H 1 2.428 0.009 . . . . . . A 22 GLU HG3 . 34650 1 18 . 1 . 1 2 2 GLU CA C 13 56.160 0.000 . . . . . . A 22 GLU CA . 34650 1 19 . 1 . 1 2 2 GLU CB C 13 28.073 0.000 . . . . . . A 22 GLU CB . 34650 1 20 . 1 . 1 2 2 GLU CG C 13 30.824 0.000 . . . . . . A 22 GLU CG . 34650 1 21 . 1 . 1 3 3 GLU H H 1 7.637 0.008 . . . . . . A 23 GLU H . 34650 1 22 . 1 . 1 3 3 GLU HA H 1 4.163 0.012 . . . . . . A 23 GLU HA . 34650 1 23 . 1 . 1 3 3 GLU HB2 H 1 2.080 0.033 . . . . . . A 23 GLU HB2 . 34650 1 24 . 1 . 1 3 3 GLU HB3 H 1 2.080 0.033 . . . . . . A 23 GLU HB3 . 34650 1 25 . 1 . 1 3 3 GLU CA C 13 57.283 0.000 . . . . . . A 23 GLU CA . 34650 1 26 . 1 . 1 3 3 GLU CB C 13 28.042 0.000 . . . . . . A 23 GLU CB . 34650 1 27 . 1 . 1 4 4 GLN H H 1 8.727 0.007 . . . . . . A 24 GLN H . 34650 1 28 . 1 . 1 4 4 GLN HA H 1 4.254 0.009 . . . . . . A 24 GLN HA . 34650 1 29 . 1 . 1 4 4 GLN HB2 H 1 2.147 0.015 . . . . . . A 24 GLN HB2 . 34650 1 30 . 1 . 1 4 4 GLN HB3 H 1 1.994 0.013 . . . . . . A 24 GLN HB3 . 34650 1 31 . 1 . 1 4 4 GLN HG2 H 1 2.359 0.013 . . . . . . A 24 GLN HG2 . 34650 1 32 . 1 . 1 4 4 GLN HG3 H 1 2.359 0.013 . . . . . . A 24 GLN HG3 . 34650 1 33 . 1 . 1 4 4 GLN CA C 13 54.093 0.000 . . . . . . A 24 GLN CA . 34650 1 34 . 1 . 1 4 4 GLN CB C 13 26.495 0.029 . . . . . . A 24 GLN CB . 34650 1 35 . 1 . 1 4 4 GLN CG C 13 30.922 0.000 . . . . . . A 24 GLN CG . 34650 1 36 . 1 . 1 5 5 ALA H H 1 8.135 0.004 . . . . . . A 25 ALA H . 34650 1 37 . 1 . 1 5 5 ALA HA H 1 4.169 0.007 . . . . . . A 25 ALA HA . 34650 1 38 . 1 . 1 5 5 ALA HB1 H 1 1.410 0.009 . . . . . . A 25 ALA HB1 . 34650 1 39 . 1 . 1 5 5 ALA HB2 H 1 1.410 0.009 . . . . . . A 25 ALA HB2 . 34650 1 40 . 1 . 1 5 5 ALA HB3 H 1 1.410 0.009 . . . . . . A 25 ALA HB3 . 34650 1 41 . 1 . 1 5 5 ALA CA C 13 51.682 0.000 . . . . . . A 25 ALA CA . 34650 1 42 . 1 . 1 5 5 ALA CB C 13 15.575 0.000 . . . . . . A 25 ALA CB . 34650 1 43 . 1 . 1 6 6 LYS H H 1 7.844 0.014 . . . . . . A 26 LYS H . 34650 1 44 . 1 . 1 6 6 LYS HA H 1 4.064 0.013 . . . . . . A 26 LYS HA . 34650 1 45 . 1 . 1 6 6 LYS HB2 H 1 1.813 0.017 . . . . . . A 26 LYS HB2 . 34650 1 46 . 1 . 1 6 6 LYS HB3 H 1 1.813 0.017 . . . . . . A 26 LYS HB3 . 34650 1 47 . 1 . 1 6 6 LYS HG2 H 1 1.432 0.013 . . . . . . A 26 LYS HG2 . 34650 1 48 . 1 . 1 6 6 LYS HG3 H 1 1.432 0.013 . . . . . . A 26 LYS HG3 . 34650 1 49 . 1 . 1 6 6 LYS HD2 H 1 1.661 0.008 . . . . . . A 26 LYS HD2 . 34650 1 50 . 1 . 1 6 6 LYS HD3 H 1 1.661 0.008 . . . . . . A 26 LYS HD3 . 34650 1 51 . 1 . 1 6 6 LYS HE2 H 1 2.945 0.004 . . . . . . A 26 LYS HE2 . 34650 1 52 . 1 . 1 6 6 LYS HE3 H 1 2.945 0.004 . . . . . . A 26 LYS HE3 . 34650 1 53 . 1 . 1 6 6 LYS CA C 13 56.238 0.000 . . . . . . A 26 LYS CA . 34650 1 54 . 1 . 1 6 6 LYS CB C 13 29.868 0.000 . . . . . . A 26 LYS CB . 34650 1 55 . 1 . 1 6 6 LYS CG C 13 22.297 0.000 . . . . . . A 26 LYS CG . 34650 1 56 . 1 . 1 6 6 LYS CD C 13 26.409 0.000 . . . . . . A 26 LYS CD . 34650 1 57 . 1 . 1 6 6 LYS CE C 13 39.534 0.000 . . . . . . A 26 LYS CE . 34650 1 58 . 1 . 1 7 7 THR H H 1 7.637 0.022 . . . . . . A 27 THR H . 34650 1 59 . 1 . 1 7 7 THR HA H 1 4.089 0.018 . . . . . . A 27 THR HA . 34650 1 60 . 1 . 1 7 7 THR HG21 H 1 1.166 0.000 . . . . . . A 27 THR HG21 . 34650 1 61 . 1 . 1 7 7 THR HG22 H 1 1.166 0.000 . . . . . . A 27 THR HG22 . 34650 1 62 . 1 . 1 7 7 THR HG23 H 1 1.166 0.000 . . . . . . A 27 THR HG23 . 34650 1 63 . 1 . 1 7 7 THR CA C 13 61.938 0.000 . . . . . . A 27 THR CA . 34650 1 64 . 1 . 1 7 7 THR CG2 C 13 18.631 0.000 . . . . . . A 27 THR CG2 . 34650 1 65 . 1 . 1 8 8 PHE H H 1 7.585 0.006 . . . . . . A 28 PHE H . 34650 1 66 . 1 . 1 8 8 PHE HA H 1 4.232 0.005 . . . . . . A 28 PHE HA . 34650 1 67 . 1 . 1 8 8 PHE HB2 H 1 3.097 0.007 . . . . . . A 28 PHE HB2 . 34650 1 68 . 1 . 1 8 8 PHE HB3 H 1 3.097 0.007 . . . . . . A 28 PHE HB3 . 34650 1 69 . 1 . 1 8 8 PHE HD1 H 1 7.093 0.003 . . . . . . A 28 PHE HD1 . 34650 1 70 . 1 . 1 8 8 PHE HD2 H 1 7.093 0.003 . . . . . . A 28 PHE HD2 . 34650 1 71 . 1 . 1 8 8 PHE HE1 H 1 7.171 0.017 . . . . . . A 28 PHE HE1 . 34650 1 72 . 1 . 1 8 8 PHE HE2 H 1 7.171 0.017 . . . . . . A 28 PHE HE2 . 34650 1 73 . 1 . 1 8 8 PHE CA C 13 57.766 0.000 . . . . . . A 28 PHE CA . 34650 1 74 . 1 . 1 8 8 PHE CB C 13 36.158 0.000 . . . . . . A 28 PHE CB . 34650 1 75 . 1 . 1 9 9 LEU H H 1 7.991 0.004 . . . . . . A 29 LEU H . 34650 1 76 . 1 . 1 9 9 LEU HA H 1 4.043 0.006 . . . . . . A 29 LEU HA . 34650 1 77 . 1 . 1 9 9 LEU HB2 H 1 1.694 0.081 . . . . . . A 29 LEU HB2 . 34650 1 78 . 1 . 1 9 9 LEU HB3 H 1 1.694 0.081 . . . . . . A 29 LEU HB3 . 34650 1 79 . 1 . 1 9 9 LEU HG H 1 1.569 0.058 . . . . . . A 29 LEU HG . 34650 1 80 . 1 . 1 9 9 LEU HD11 H 1 0.857 0.000 . . . . . . A 29 LEU HD11 . 34650 1 81 . 1 . 1 9 9 LEU HD12 H 1 0.857 0.000 . . . . . . A 29 LEU HD12 . 34650 1 82 . 1 . 1 9 9 LEU HD13 H 1 0.857 0.000 . . . . . . A 29 LEU HD13 . 34650 1 83 . 1 . 1 9 9 LEU HD21 H 1 0.848 0.000 . . . . . . A 29 LEU HD21 . 34650 1 84 . 1 . 1 9 9 LEU HD22 H 1 0.848 0.000 . . . . . . A 29 LEU HD22 . 34650 1 85 . 1 . 1 9 9 LEU HD23 H 1 0.848 0.000 . . . . . . A 29 LEU HD23 . 34650 1 86 . 1 . 1 9 9 LEU CA C 13 54.677 0.000 . . . . . . A 29 LEU CA . 34650 1 87 . 1 . 1 9 9 LEU CB C 13 39.339 0.000 . . . . . . A 29 LEU CB . 34650 1 88 . 1 . 1 9 9 LEU CG C 13 24.450 0.000 . . . . . . A 29 LEU CG . 34650 1 89 . 1 . 1 9 9 LEU CD1 C 13 21.356 0.000 . . . . . . A 29 LEU CD1 . 34650 1 90 . 1 . 1 9 9 LEU CD2 C 13 19.679 0.000 . . . . . . A 29 LEU CD2 . 34650 1 91 . 1 . 1 10 10 ASP H H 1 8.233 0.010 . . . . . . A 30 ASP H . 34650 1 92 . 1 . 1 10 10 ASP HA H 1 4.462 0.008 . . . . . . A 30 ASP HA . 34650 1 93 . 1 . 1 10 10 ASP HB2 H 1 2.915 0.005 . . . . . . A 30 ASP HB2 . 34650 1 94 . 1 . 1 10 10 ASP HB3 H 1 2.776 0.013 . . . . . . A 30 ASP HB3 . 34650 1 95 . 1 . 1 10 10 ASP CB C 13 36.358 0.018 . . . . . . A 30 ASP CB . 34650 1 96 . 1 . 1 11 11 LYS H H 1 7.781 0.006 . . . . . . A 31 LYS H . 34650 1 97 . 1 . 1 11 11 LYS HA H 1 4.020 0.007 . . . . . . A 31 LYS HA . 34650 1 98 . 1 . 1 11 11 LYS HB2 H 1 1.805 0.020 . . . . . . A 31 LYS HB2 . 34650 1 99 . 1 . 1 11 11 LYS HB3 H 1 1.805 0.020 . . . . . . A 31 LYS HB3 . 34650 1 100 . 1 . 1 11 11 LYS HG2 H 1 1.291 0.009 . . . . . . A 31 LYS HG2 . 34650 1 101 . 1 . 1 11 11 LYS HG3 H 1 1.291 0.009 . . . . . . A 31 LYS HG3 . 34650 1 102 . 1 . 1 11 11 LYS HD2 H 1 1.562 0.013 . . . . . . A 31 LYS HD2 . 34650 1 103 . 1 . 1 11 11 LYS HD3 H 1 1.562 0.013 . . . . . . A 31 LYS HD3 . 34650 1 104 . 1 . 1 11 11 LYS HE2 H 1 2.873 0.010 . . . . . . A 31 LYS HE2 . 34650 1 105 . 1 . 1 11 11 LYS HE3 H 1 2.873 0.010 . . . . . . A 31 LYS HE3 . 34650 1 106 . 1 . 1 11 11 LYS CA C 13 56.589 0.000 . . . . . . A 31 LYS CA . 34650 1 107 . 1 . 1 11 11 LYS CB C 13 29.500 0.000 . . . . . . A 31 LYS CB . 34650 1 108 . 1 . 1 11 11 LYS CG C 13 22.123 0.000 . . . . . . A 31 LYS CG . 34650 1 109 . 1 . 1 11 11 LYS CD C 13 26.232 0.000 . . . . . . A 31 LYS CD . 34650 1 110 . 1 . 1 11 11 LYS CE C 13 39.508 0.000 . . . . . . A 31 LYS CE . 34650 1 111 . 1 . 1 12 12 PHE H H 1 8.299 0.003 . . . . . . A 32 PHE H . 34650 1 112 . 1 . 1 12 12 PHE HA H 1 4.213 0.014 . . . . . . A 32 PHE HA . 34650 1 113 . 1 . 1 12 12 PHE HB2 H 1 3.038 0.014 . . . . . . A 32 PHE HB2 . 34650 1 114 . 1 . 1 12 12 PHE HB3 H 1 2.846 0.011 . . . . . . A 32 PHE HB3 . 34650 1 115 . 1 . 1 12 12 PHE HE1 H 1 7.185 0.001 . . . . . . A 32 PHE HE1 . 34650 1 116 . 1 . 1 12 12 PHE HE2 H 1 7.185 0.001 . . . . . . A 32 PHE HE2 . 34650 1 117 . 1 . 1 12 12 PHE CA C 13 58.087 0.000 . . . . . . A 32 PHE CA . 34650 1 118 . 1 . 1 12 12 PHE CB C 13 36.468 0.018 . . . . . . A 32 PHE CB . 34650 1 119 . 1 . 1 13 13 ASN H H 1 8.432 0.005 . . . . . . A 33 ASN H . 34650 1 120 . 1 . 1 13 13 ASN HA H 1 4.412 0.007 . . . . . . A 33 ASN HA . 34650 1 121 . 1 . 1 13 13 ASN HB2 H 1 2.863 0.009 . . . . . . A 33 ASN HB2 . 34650 1 122 . 1 . 1 13 13 ASN HB3 H 1 2.746 0.006 . . . . . . A 33 ASN HB3 . 34650 1 123 . 1 . 1 13 13 ASN CB C 13 35.976 0.000 . . . . . . A 33 ASN CB . 34650 1 124 . 1 . 1 14 14 HIS H H 1 8.000 0.013 . . . . . . A 34 HIS H . 34650 1 125 . 1 . 1 14 14 HIS HA H 1 4.344 0.005 . . . . . . A 34 HIS HA . 34650 1 126 . 1 . 1 14 14 HIS HB2 H 1 3.292 0.007 . . . . . . A 34 HIS HB2 . 34650 1 127 . 1 . 1 14 14 HIS HB3 H 1 3.240 0.006 . . . . . . A 34 HIS HB3 . 34650 1 128 . 1 . 1 14 14 HIS HD1 H 1 7.128 0.000 . . . . . . A 34 HIS HD1 . 34650 1 129 . 1 . 1 14 14 HIS CB C 13 25.384 0.011 . . . . . . A 34 HIS CB . 34650 1 130 . 1 . 1 15 15 GLU H H 1 8.153 0.005 . . . . . . A 35 GLU H . 34650 1 131 . 1 . 1 15 15 GLU HA H 1 4.104 0.008 . . . . . . A 35 GLU HA . 34650 1 132 . 1 . 1 15 15 GLU HB2 H 1 2.058 0.019 . . . . . . A 35 GLU HB2 . 34650 1 133 . 1 . 1 15 15 GLU HB3 H 1 2.058 0.019 . . . . . . A 35 GLU HB3 . 34650 1 134 . 1 . 1 15 15 GLU HG2 H 1 2.429 0.003 . . . . . . A 35 GLU HG2 . 34650 1 135 . 1 . 1 15 15 GLU HG3 H 1 2.429 0.003 . . . . . . A 35 GLU HG3 . 34650 1 136 . 1 . 1 15 15 GLU CA C 13 55.358 0.000 . . . . . . A 35 GLU CA . 34650 1 137 . 1 . 1 15 15 GLU CB C 13 25.353 0.000 . . . . . . A 35 GLU CB . 34650 1 138 . 1 . 1 15 15 GLU CG C 13 30.150 0.000 . . . . . . A 35 GLU CG . 34650 1 139 . 1 . 1 16 16 ALA H H 1 8.135 0.003 . . . . . . A 36 ALA H . 34650 1 140 . 1 . 1 16 16 ALA HA H 1 3.936 0.006 . . . . . . A 36 ALA HA . 34650 1 141 . 1 . 1 16 16 ALA HB1 H 1 1.257 0.009 . . . . . . A 36 ALA HB1 . 34650 1 142 . 1 . 1 16 16 ALA HB2 H 1 1.257 0.009 . . . . . . A 36 ALA HB2 . 34650 1 143 . 1 . 1 16 16 ALA HB3 H 1 1.257 0.009 . . . . . . A 36 ALA HB3 . 34650 1 144 . 1 . 1 16 16 ALA CA C 13 52.017 0.000 . . . . . . A 36 ALA CA . 34650 1 145 . 1 . 1 16 16 ALA CB C 13 14.936 0.000 . . . . . . A 36 ALA CB . 34650 1 146 . 1 . 1 17 17 GLU H H 1 7.803 0.005 . . . . . . A 37 GLU H . 34650 1 147 . 1 . 1 17 17 GLU HA H 1 4.037 0.004 . . . . . . A 37 GLU HA . 34650 1 148 . 1 . 1 17 17 GLU HB2 H 1 2.082 0.007 . . . . . . A 37 GLU HB2 . 34650 1 149 . 1 . 1 17 17 GLU HB3 H 1 2.082 0.007 . . . . . . A 37 GLU HB3 . 34650 1 150 . 1 . 1 17 17 GLU HG2 H 1 2.507 0.029 . . . . . . A 37 GLU HG2 . 34650 1 151 . 1 . 1 17 17 GLU HG3 H 1 2.507 0.029 . . . . . . A 37 GLU HG3 . 34650 1 152 . 1 . 1 17 17 GLU CA C 13 55.422 0.000 . . . . . . A 37 GLU CA . 34650 1 153 . 1 . 1 17 17 GLU CB C 13 25.277 0.000 . . . . . . A 37 GLU CB . 34650 1 154 . 1 . 1 17 17 GLU CG C 13 30.347 0.000 . . . . . . A 37 GLU CG . 34650 1 155 . 1 . 1 18 18 ASP H H 1 7.826 0.004 . . . . . . A 38 ASP H . 34650 1 156 . 1 . 1 18 18 ASP HA H 1 4.503 0.007 . . . . . . A 38 ASP HA . 34650 1 157 . 1 . 1 18 18 ASP HB2 H 1 2.860 0.011 . . . . . . A 38 ASP HB2 . 34650 1 158 . 1 . 1 18 18 ASP HB3 H 1 2.860 0.011 . . . . . . A 38 ASP HB3 . 34650 1 159 . 1 . 1 18 18 ASP CB C 13 35.213 0.000 . . . . . . A 38 ASP CB . 34650 1 160 . 1 . 1 19 19 LEU H H 1 7.774 0.011 . . . . . . A 39 LEU H . 34650 1 161 . 1 . 1 19 19 LEU HA H 1 4.062 0.009 . . . . . . A 39 LEU HA . 34650 1 162 . 1 . 1 19 19 LEU HB2 H 1 1.451 0.091 . . . . . . A 39 LEU HB2 . 34650 1 163 . 1 . 1 19 19 LEU HB3 H 1 1.451 0.091 . . . . . . A 39 LEU HB3 . 34650 1 164 . 1 . 1 19 19 LEU HG H 1 1.277 0.088 . . . . . . A 39 LEU HG . 34650 1 165 . 1 . 1 19 19 LEU HD11 H 1 0.757 0.004 . . . . . . A 39 LEU HD11 . 34650 1 166 . 1 . 1 19 19 LEU HD12 H 1 0.757 0.004 . . . . . . A 39 LEU HD12 . 34650 1 167 . 1 . 1 19 19 LEU HD13 H 1 0.757 0.004 . . . . . . A 39 LEU HD13 . 34650 1 168 . 1 . 1 19 19 LEU HD21 H 1 0.692 0.004 . . . . . . A 39 LEU HD21 . 34650 1 169 . 1 . 1 19 19 LEU HD22 H 1 0.692 0.004 . . . . . . A 39 LEU HD22 . 34650 1 170 . 1 . 1 19 19 LEU HD23 H 1 0.692 0.004 . . . . . . A 39 LEU HD23 . 34650 1 171 . 1 . 1 19 19 LEU CA C 13 54.284 0.000 . . . . . . A 39 LEU CA . 34650 1 172 . 1 . 1 19 19 LEU CB C 13 39.448 0.000 . . . . . . A 39 LEU CB . 34650 1 173 . 1 . 1 19 19 LEU CG C 13 24.116 0.000 . . . . . . A 39 LEU CG . 34650 1 174 . 1 . 1 19 19 LEU CD1 C 13 21.244 0.000 . . . . . . A 39 LEU CD1 . 34650 1 175 . 1 . 1 19 19 LEU CD2 C 13 19.859 0.000 . . . . . . A 39 LEU CD2 . 34650 1 176 . 1 . 1 20 20 PHE H H 1 7.724 0.009 . . . . . . A 40 PHE H . 34650 1 177 . 1 . 1 20 20 PHE HA H 1 4.384 0.005 . . . . . . A 40 PHE HA . 34650 1 178 . 1 . 1 20 20 PHE HB2 H 1 2.983 0.019 . . . . . . A 40 PHE HB2 . 34650 1 179 . 1 . 1 20 20 PHE HB3 H 1 2.863 0.019 . . . . . . A 40 PHE HB3 . 34650 1 180 . 1 . 1 20 20 PHE HD1 H 1 6.973 0.000 . . . . . . A 40 PHE HD1 . 34650 1 181 . 1 . 1 20 20 PHE HD2 H 1 6.973 0.000 . . . . . . A 40 PHE HD2 . 34650 1 182 . 1 . 1 20 20 PHE HE1 H 1 7.133 0.000 . . . . . . A 40 PHE HE1 . 34650 1 183 . 1 . 1 20 20 PHE HE2 H 1 7.133 0.000 . . . . . . A 40 PHE HE2 . 34650 1 184 . 1 . 1 20 20 PHE CB C 13 36.049 0.000 . . . . . . A 40 PHE CB . 34650 1 185 . 1 . 1 21 21 TYR H H 1 7.641 0.005 . . . . . . A 41 TYR H . 34650 1 186 . 1 . 1 21 21 TYR HA H 1 4.485 0.008 . . . . . . A 41 TYR HA . 34650 1 187 . 1 . 1 21 21 TYR HB2 H 1 3.096 0.007 . . . . . . A 41 TYR HB2 . 34650 1 188 . 1 . 1 21 21 TYR HB3 H 1 2.956 0.008 . . . . . . A 41 TYR HB3 . 34650 1 189 . 1 . 1 21 21 TYR HD1 H 1 7.219 0.000 . . . . . . A 41 TYR HD1 . 34650 1 190 . 1 . 1 21 21 TYR HD2 H 1 7.219 0.000 . . . . . . A 41 TYR HD2 . 34650 1 191 . 1 . 1 21 21 TYR HE1 H 1 6.989 0.000 . . . . . . A 41 TYR HE1 . 34650 1 192 . 1 . 1 21 21 TYR HE2 H 1 6.989 0.000 . . . . . . A 41 TYR HE2 . 34650 1 193 . 1 . 1 21 21 TYR CB C 13 36.322 0.018 . . . . . . A 41 TYR CB . 34650 1 194 . 1 . 1 22 22 GLN H H 1 7.627 0.007 . . . . . . A 42 GLN H . 34650 1 195 . 1 . 1 22 22 GLN HA H 1 4.266 0.003 . . . . . . A 42 GLN HA . 34650 1 196 . 1 . 1 22 22 GLN HB2 H 1 1.988 0.015 . . . . . . A 42 GLN HB2 . 34650 1 197 . 1 . 1 22 22 GLN HB3 H 1 1.988 0.015 . . . . . . A 42 GLN HB3 . 34650 1 198 . 1 . 1 22 22 GLN HG2 H 1 2.296 0.010 . . . . . . A 42 GLN HG2 . 34650 1 199 . 1 . 1 22 22 GLN HG3 H 1 2.296 0.010 . . . . . . A 42 GLN HG3 . 34650 1 200 . 1 . 1 22 22 GLN CA C 13 52.492 0.000 . . . . . . A 42 GLN CA . 34650 1 201 . 1 . 1 22 22 GLN CB C 13 26.705 0.000 . . . . . . A 42 GLN CB . 34650 1 202 . 1 . 1 22 22 GLN CG C 13 30.987 0.000 . . . . . . A 42 GLN CG . 34650 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 34650 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 # Number of peaks 84 1 26.705 1.967 1 U 1.28E+07 0 e 0 113 116 0 2 30.987 2.291 1 U -4.95E+06 0 e 0 114 117 0 3 26.466 1.994 1 U -3.14E+07 0 e 0 16 20 0 4 26.525 2.139 1 U -2.02E+07 0 e 0 16 19 0 5 30.922 2.354 1 U -2.35E+06 0 e 0 17 21 0 6 25.353 2.024 1 U -1.56E+07 0 e 0 79 82 0 7 25.277 2.074 1 U -2.07E+06 0 e 0 89 92 0 8 28.073 2.062 1 U -6.59E+05 0 e 0 6 9 0 9 28.042 2.104 1 U -9.80E+05 0 e 0 12 14 0 10 30.347 2.482 1 U -3.14E+06 0 e 0 90 93 0 11 30.15 2.424 1 U -6.98E+06 0 e 0 80 83 0 12 30.824 2.426 1 U -1.09E+06 0 e 0 7 10 0 13 29.868 1.8 1 U -1.82E+06 0 e 0 27 32 0 14 29.5 1.778 1 U -1.59E+06 0 e 0 58 63 0 15 26.409 1.646 1 U -3.18E+06 0 e 0 28 33 0 16 26.232 1.557 1 U -3.60E+06 0 e 0 59 64 0 17 15.575 1.393 1 U 5.85E+06 0 e 0 23 25 0 18 14.936 1.263 1 U 3.11E+06 0 e 0 85 87 0 19 22.297 1.415 1 U -1.32E+07 0 e 0 30 35 0 20 22.123 1.303 1 U -1.27E+07 0 e 0 61 66 0 21 21.244 0.756 1 U 5.70E+06 0 e 0 98 104 0 22 19.859 0.693 1 U 5.58E+06 0 e 0 99 105 0 23 21.356 0.857 1 U 4.92E+06 0 e 0 46 52 0 24 19.679 0.848 1 U 4.54E+06 0 e 0 47 53 0 25 18.631 1.166 1 U 3.28E+06 0 e 0 37 39 0 26 13.546 0.967 1 U 8.10E+05 0 e 0 2 4 0 27 9.779 0.883 1 U 6.54E+05 0 e 0 1 3 0 28 24.45 1.68 1 U 1.28E+06 0 e 0 48 50 0 29 39.339 1.5 1 U -2.67E+06 0 e 0 45 51 0 30 24.116 1.474 1 U 2.58E+06 0 e 0 100 102 0 31 39.448 1.229 1 U -1.72E+06 0 e 0 97 103 0 32 25.395 3.297 1 U -8.14E+05 0 e 0 75 76 0 33 25.373 3.235 1 U -1.36E+06 0 e 0 75 77 0 34 39.508 2.862 1 U -3.52E+06 0 e 0 60 65 0 35 39.534 2.944 1 U -3.18E+06 0 e 0 29 34 0 36 36.173 3.088 1 U -2.30E+07 0 e 0 41 43 0 37 36.316 2.962 1 U -6.88E+07 0 e 0 109 111 0 38 36.375 3.095 1 U -2.69E+03 0 e 0 109 110 0 39 36.464 2.87 1 U -4.43E+06 0 e 0 68 71 0 40 36.411 3.024 1 U 3.94E+05 0 e 0 68 70 0 41 35.962 2.866 1 U -2.14E+07 0 e 0 72 73 0 42 36.014 2.73 1 U 5.98E+07 0 e 0 72 74 0 43 36.347 2.929 1 U 5.85E+07 0 e 0 54 55 0 44 36.361 2.748 1 U -2.25E+05 0 e 0 54 56 0 45 35.245 2.843 1 U -2.59E+06 0 e 0 94 95 0 46 36.089 2.941 1 U 1.12E+07 0 e 0 106 107 0 47 36.012 2.835 1 U -1.49E+08 0 e 0 106 108 0 48 52.017 3.941 1 U 1.46E+06 0 e 0 84 86 0 49 51.682 4.18 1 U 1.34E+06 0 e 0 22 24 0 50 61.938 4.07 1 U 7.70E+05 0 e 0 36 38 0 51 56.589 4.017 1 U 1.23E+06 0 e 0 57 62 0 52 56.238 4.031 1 U 2.12E+06 0 e 0 26 31 0 53 54.284 4.049 1 U 2.44E+06 0 e 0 96 101 0 54 55.422 4.042 1 U 3.86E+06 0 e 0 88 91 0 55 54.093 4.266 1 U 3.33E+06 0 e 0 15 18 0 56 52.492 4.26 1 U 3.16E+06 0 e 0 112 115 0 57 55.358 4.112 1 U 2.33E+06 0 e 0 78 81 0 58 54.677 4.048 1 U -9.06E+05 0 e 0 44 49 0 59 57.766 4.234 1 U 2.34E+06 0 e 0 40 42 0 60 58.087 4.252 1 U 6.88E+05 0 e 0 67 69 0 61 57.283 4.145 1 U 9.94E+05 0 e 0 11 13 0 62 56.16 4.038 1 U -6.28E+05 0 e 0 5 8 0 63 4.417 8.432 1 U 1.13E+08 0 e 0 141 142 0 64 4.507 7.822 1 U 3.20E+08 0 e 0 149 150 0 65 4.1 8.155 1 U -8.57E+07 0 e 0 84 146 0 66 4.346 7.997 1 U -1.21E+08 0 e 0 143 145 0 67 4.039 7.993 1 U -1.02E+09 0 e 0 52 134 0 68 3.928 8.133 1 U 8.51E+08 0 e 0 89 147 0 69 4.459 8.233 1 U 2.45E+07 0 e 0 136 137 0 70 4.023 7.782 1 U 1.95E+09 0 e 0 65 138 0 71 4.386 7.731 1 U -6.19E+05 0 e 0 152 153 0 72 4.037 7.803 1 U -5.08E+09 0 e 0 94 148 0 73 4.265 8.733 1 U 1.54E+07 0 e 0 21 126 0 74 4.207 8.298 1 U 3.29E+07 0 e 0 72 139 0 75 4.058 7.761 1 U 2.83E+07 0 e 0 104 151 0 76 4.077 7.854 1 U -3.18E+07 0 e 0 34 128 0 77 4.237 7.587 1 U -6.77E+06 0 e 0 45 131 0 78 4.168 8.136 1 U 1.29E+10 0 e 0 27 127 0 79 4.115 7.654 1 U -2.83E+08 0 e 0 41 129 0 80 4.479 7.637 1 U 3.11E+07 0 e 0 156 157 0 81 4.603 8.472 1 U 7.39E+07 0 e 0 121 123 0 82 4.057 8.828 1 U 2.44E+07 0 e 0 11 124 0 83 4.174 7.642 1 U 1.03E+08 0 e 0 16 125 0 84 4.266 7.623 1 U 1.14E+08 0 e 0 118 160 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . 14 ppm . . . 4.76 . . 34650 1 2 . . H 1 H . . 14 ppm . . . 4.76 . . 34650 1 stop_ save_