data_34652 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34652 _Entry.Title ; NMR structure of a peptide deriving from SARS-CoV-2 Lineage B.1.1.7 S RBD 482-506 fragment in HFIP/H2O ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-07-14 _Entry.Accession_date 2021-07-14 _Entry.Last_release_date 2021-08-18 _Entry.Original_release_date 2021-08-18 _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. . . . 34652 2 M. Buonocore M. . . . 34652 3 M. Grimaldi M. . . . 34652 4 A.M. D'Ursi A.M. . . . 34652 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIVIRAL PROTEIN' . 34652 COVID-19 . 34652 'Lineage B.1.1.7' . 34652 N501Y . 34652 'Receptor Binding Domain' . 34652 SARS-CoV-2 . 34652 Spike . 34652 'mimicking peptides' . 34652 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34652 spectral_peak_list 1 34652 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 52 34652 '1H chemical shifts' 144 34652 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' 34652 1 . . 2022-07-21 2021-07-14 original author 'original release' 34652 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7P5Q 'BMRB Entry Tracking System' 34652 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34652 _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. . . . 34652 1 2 Angelo Santoro A. . . . 34652 1 3 Manuela Grimaldi M. . . . 34652 1 4 Verdiana Covelli V. . . . 34652 1 5 Mohammad Firoznezhad M. . . . 34652 1 6 Manuela Rodriquez M. . . . 34652 1 7 Matteo Santin M. . . . 34652 1 8 'Anna Maria' D'Ursi A. M. . . 34652 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34652 _Assembly.ID 1 _Assembly.Name 'Spike glycoprotein' _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 . . . . . . 34652 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34652 _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 ; GVEGFNCYFPLQSYGFQPTY GVGYQ ; _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 25 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation N501Y _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2822.067 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID E2 common 34652 1 'Peplomer protein' common 34652 1 'S glycoprotein' common 34652 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 1 482 GLY . 34652 1 2 483 VAL . 34652 1 3 484 GLU . 34652 1 4 485 GLY . 34652 1 5 486 PHE . 34652 1 6 487 ASN . 34652 1 7 488 CYS . 34652 1 8 489 TYR . 34652 1 9 490 PHE . 34652 1 10 491 PRO . 34652 1 11 492 LEU . 34652 1 12 493 GLN . 34652 1 13 494 SER . 34652 1 14 495 TYR . 34652 1 15 496 GLY . 34652 1 16 497 PHE . 34652 1 17 498 GLN . 34652 1 18 499 PRO . 34652 1 19 500 THR . 34652 1 20 501 TYR . 34652 1 21 502 GLY . 34652 1 22 503 VAL . 34652 1 23 504 GLY . 34652 1 24 505 TYR . 34652 1 25 506 GLN . 34652 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 . GLY 1 1 34652 1 . VAL 2 2 34652 1 . GLU 3 3 34652 1 . GLY 4 4 34652 1 . PHE 5 5 34652 1 . ASN 6 6 34652 1 . CYS 7 7 34652 1 . TYR 8 8 34652 1 . PHE 9 9 34652 1 . PRO 10 10 34652 1 . LEU 11 11 34652 1 . GLN 12 12 34652 1 . SER 13 13 34652 1 . TYR 14 14 34652 1 . GLY 15 15 34652 1 . PHE 16 16 34652 1 . GLN 17 17 34652 1 . PRO 18 18 34652 1 . THR 19 19 34652 1 . TYR 20 20 34652 1 . GLY 21 21 34652 1 . VAL 22 22 34652 1 . GLY 23 23 34652 1 . TYR 24 24 34652 1 . GLN 25 25 34652 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 34652 _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 . 2697049 organism . 'SARS coronavirus 2' SARS-CoV-2 . . Viruses . Betacoronavirus HCoV-SARS SARS-CoV-2 . . . . . . . . . . . . 34652 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 34652 _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' . . . . . . . . . . . . . . . . 34652 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34652 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 2.5 mM SMIMIC-UK, 50 % v/v Hexafluoroisopropanol, 40 % v/v H2O, 10 % v/v [U-100% 2H] D2O, 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 SMIMIC-UK 'natural abundance' . . 1 $entity_1 . . 2.5 . . mM . . . . 34652 1 2 Hexafluoroisopropanol 'natural abundance' . . . . . . 50 . . '% v/v' . . . . 34652 1 3 H2O 'natural abundance' . . . . . . 40 . . '% v/v' . . . . 34652 1 4 D2O '[U-100% 2H]' . . . . . . 10 . . '% v/v' . . . . 34652 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 34652 _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' 34652 1 pH 2.5 0.1 pH 34652 1 pressure 1 . atm 34652 1 temperature 298 . K 34652 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34652 _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 . . 34652 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34652 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34652 _Software.ID 2 _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' . . 34652 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34652 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34652 _Software.ID 3 _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 . . 34652 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34652 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 34652 _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 34652 _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 . . . 34652 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 34652 _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 . . . . . . . . . . . . . . . . . 34652 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34652 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34652 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 34652 _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 . . . . . 34652 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34652 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 34652 _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' . . . 34652 1 2 '2D 1H-1H NOESY' . . . 34652 1 3 '2D 1H-13C HSQC' . . . 34652 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 GLY HA2 H 1 3.821 0.013 . . . . . . A 482 GLY HA2 . 34652 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.821 0.013 . . . . . . A 482 GLY HA3 . 34652 1 3 . 1 . 1 1 1 GLY CA C 13 41.873 0.000 . . . . . . A 482 GLY CA . 34652 1 4 . 1 . 1 2 2 VAL H H 1 8.060 0.003 . . . . . . A 483 VAL H . 34652 1 5 . 1 . 1 2 2 VAL HA H 1 4.024 0.006 . . . . . . A 483 VAL HA . 34652 1 6 . 1 . 1 2 2 VAL HB H 1 1.980 0.010 . . . . . . A 483 VAL HB . 34652 1 7 . 1 . 1 2 2 VAL HG21 H 1 0.815 0.015 . . . . . . A 483 VAL HG21 . 34652 1 8 . 1 . 1 2 2 VAL HG22 H 1 0.815 0.015 . . . . . . A 483 VAL HG22 . 34652 1 9 . 1 . 1 2 2 VAL HG23 H 1 0.815 0.015 . . . . . . A 483 VAL HG23 . 34652 1 10 . 1 . 1 2 2 VAL CA C 13 61.396 0.000 . . . . . . A 483 VAL CA . 34652 1 11 . 1 . 1 2 2 VAL CB C 13 30.827 0.000 . . . . . . A 483 VAL CB . 34652 1 12 . 1 . 1 2 2 VAL CG2 C 13 18.775 0.000 . . . . . . A 483 VAL CG2 . 34652 1 13 . 1 . 1 3 3 GLU H H 1 8.069 0.006 . . . . . . A 484 GLU H . 34652 1 14 . 1 . 1 3 3 GLU HA H 1 4.307 0.012 . . . . . . A 484 GLU HA . 34652 1 15 . 1 . 1 3 3 GLU HB2 H 1 2.012 0.009 . . . . . . A 484 GLU HB2 . 34652 1 16 . 1 . 1 3 3 GLU HB3 H 1 1.889 0.008 . . . . . . A 484 GLU HB3 . 34652 1 17 . 1 . 1 3 3 GLU HG2 H 1 2.357 0.010 . . . . . . A 484 GLU HG2 . 34652 1 18 . 1 . 1 3 3 GLU HG3 H 1 2.357 0.010 . . . . . . A 484 GLU HG3 . 34652 1 19 . 1 . 1 3 3 GLU CA C 13 54.457 0.000 . . . . . . A 484 GLU CA . 34652 1 20 . 1 . 1 3 3 GLU CB C 13 27.353 0.032 . . . . . . A 484 GLU CB . 34652 1 21 . 1 . 1 3 3 GLU CG C 13 30.859 0.000 . . . . . . A 484 GLU CG . 34652 1 22 . 1 . 1 4 4 GLY H H 1 7.929 0.004 . . . . . . A 485 GLY H . 34652 1 23 . 1 . 1 4 4 GLY HA2 H 1 3.776 0.002 . . . . . . A 485 GLY HA2 . 34652 1 24 . 1 . 1 4 4 GLY HA3 H 1 3.776 0.002 . . . . . . A 485 GLY HA3 . 34652 1 25 . 1 . 1 4 4 GLY CA C 13 43.575 0.000 . . . . . . A 485 GLY CA . 34652 1 26 . 1 . 1 5 5 PHE H H 1 7.609 0.002 . . . . . . A 486 PHE H . 34652 1 27 . 1 . 1 5 5 PHE HA H 1 4.446 0.007 . . . . . . A 486 PHE HA . 34652 1 28 . 1 . 1 5 5 PHE HB2 H 1 2.982 0.013 . . . . . . A 486 PHE HB2 . 34652 1 29 . 1 . 1 5 5 PHE HB3 H 1 2.982 0.013 . . . . . . A 486 PHE HB3 . 34652 1 30 . 1 . 1 5 5 PHE HD1 H 1 7.078 0.000 . . . . . . A 486 PHE HD1 . 34652 1 31 . 1 . 1 5 5 PHE HD2 H 1 7.078 0.000 . . . . . . A 486 PHE HD2 . 34652 1 32 . 1 . 1 5 5 PHE HE1 H 1 7.165 0.000 . . . . . . A 486 PHE HE1 . 34652 1 33 . 1 . 1 5 5 PHE HE2 H 1 7.165 0.000 . . . . . . A 486 PHE HE2 . 34652 1 34 . 1 . 1 5 5 PHE CA C 13 56.549 0.000 . . . . . . A 486 PHE CA . 34652 1 35 . 1 . 1 5 5 PHE CB C 13 37.256 0.000 . . . . . . A 486 PHE CB . 34652 1 36 . 1 . 1 6 6 ASN H H 1 7.892 0.006 . . . . . . A 487 ASN H . 34652 1 37 . 1 . 1 6 6 ASN HA H 1 4.499 0.003 . . . . . . A 487 ASN HA . 34652 1 38 . 1 . 1 6 6 ASN HB2 H 1 2.599 0.012 . . . . . . A 487 ASN HB2 . 34652 1 39 . 1 . 1 6 6 ASN HB3 H 1 2.599 0.012 . . . . . . A 487 ASN HB3 . 34652 1 40 . 1 . 1 6 6 ASN CA C 13 51.789 0.000 . . . . . . A 487 ASN CA . 34652 1 41 . 1 . 1 6 6 ASN CB C 13 37.004 0.000 . . . . . . A 487 ASN CB . 34652 1 42 . 1 . 1 7 7 CYS H H 1 7.632 0.008 . . . . . . A 488 CYS H . 34652 1 43 . 1 . 1 7 7 CYS HA H 1 4.268 0.010 . . . . . . A 488 CYS HA . 34652 1 44 . 1 . 1 7 7 CYS HB2 H 1 2.718 0.011 . . . . . . A 488 CYS HB2 . 34652 1 45 . 1 . 1 7 7 CYS HB3 H 1 2.618 0.005 . . . . . . A 488 CYS HB3 . 34652 1 46 . 1 . 1 7 7 CYS CA C 13 57.000 0.000 . . . . . . A 488 CYS CA . 34652 1 47 . 1 . 1 7 7 CYS CB C 13 26.024 0.025 . . . . . . A 488 CYS CB . 34652 1 48 . 1 . 1 8 8 TYR H H 1 7.705 0.011 . . . . . . A 489 TYR H . 34652 1 49 . 1 . 1 8 8 TYR HA H 1 4.487 0.010 . . . . . . A 489 TYR HA . 34652 1 50 . 1 . 1 8 8 TYR HB2 H 1 2.901 0.028 . . . . . . A 489 TYR HB2 . 34652 1 51 . 1 . 1 8 8 TYR HB3 H 1 2.781 0.014 . . . . . . A 489 TYR HB3 . 34652 1 52 . 1 . 1 8 8 TYR HD1 H 1 6.688 0.004 . . . . . . A 489 TYR HD1 . 34652 1 53 . 1 . 1 8 8 TYR HD2 H 1 6.688 0.004 . . . . . . A 489 TYR HD2 . 34652 1 54 . 1 . 1 8 8 TYR HE1 H 1 6.938 0.008 . . . . . . A 489 TYR HE1 . 34652 1 55 . 1 . 1 8 8 TYR HE2 H 1 6.938 0.008 . . . . . . A 489 TYR HE2 . 34652 1 56 . 1 . 1 8 8 TYR CA C 13 56.422 0.000 . . . . . . A 489 TYR CA . 34652 1 57 . 1 . 1 8 8 TYR CB C 13 37.122 0.071 . . . . . . A 489 TYR CB . 34652 1 58 . 1 . 1 9 9 PHE H H 1 7.971 0.004 . . . . . . A 490 PHE H . 34652 1 59 . 1 . 1 9 9 PHE HA H 1 4.563 0.004 . . . . . . A 490 PHE HA . 34652 1 60 . 1 . 1 9 9 PHE HB2 H 1 2.654 0.005 . . . . . . A 490 PHE HB2 . 34652 1 61 . 1 . 1 9 9 PHE HB3 H 1 2.654 0.005 . . . . . . A 490 PHE HB3 . 34652 1 62 . 1 . 1 9 9 PHE CB C 13 36.944 0.000 . . . . . . A 490 PHE CB . 34652 1 63 . 1 . 1 10 10 PRO HA H 1 4.195 0.008 . . . . . . A 491 PRO HA . 34652 1 64 . 1 . 1 10 10 PRO HB2 H 1 2.167 0.009 . . . . . . A 491 PRO HB2 . 34652 1 65 . 1 . 1 10 10 PRO HB3 H 1 1.739 0.019 . . . . . . A 491 PRO HB3 . 34652 1 66 . 1 . 1 10 10 PRO HG2 H 1 1.820 0.019 . . . . . . A 491 PRO HG2 . 34652 1 67 . 1 . 1 10 10 PRO HG3 H 1 1.820 0.019 . . . . . . A 491 PRO HG3 . 34652 1 68 . 1 . 1 10 10 PRO HD2 H 1 3.548 0.009 . . . . . . A 491 PRO HD2 . 34652 1 69 . 1 . 1 10 10 PRO HD3 H 1 3.183 0.007 . . . . . . A 491 PRO HD3 . 34652 1 70 . 1 . 1 10 10 PRO CA C 13 63.018 0.000 . . . . . . A 491 PRO CA . 34652 1 71 . 1 . 1 10 10 PRO CB C 13 29.803 0.027 . . . . . . A 491 PRO CB . 34652 1 72 . 1 . 1 10 10 PRO CG C 13 25.529 0.000 . . . . . . A 491 PRO CG . 34652 1 73 . 1 . 1 10 10 PRO CD C 13 48.860 0.000 . . . . . . A 491 PRO CD . 34652 1 74 . 1 . 1 11 11 LEU H H 1 6.779 0.005 . . . . . . A 492 LEU H . 34652 1 75 . 1 . 1 11 11 LEU HA H 1 4.107 0.007 . . . . . . A 492 LEU HA . 34652 1 76 . 1 . 1 11 11 LEU HB2 H 1 1.511 0.011 . . . . . . A 492 LEU HB2 . 34652 1 77 . 1 . 1 11 11 LEU HB3 H 1 1.511 0.011 . . . . . . A 492 LEU HB3 . 34652 1 78 . 1 . 1 11 11 LEU HD11 H 1 0.803 0.010 . . . . . . A 492 LEU HD11 . 34652 1 79 . 1 . 1 11 11 LEU HD12 H 1 0.803 0.010 . . . . . . A 492 LEU HD12 . 34652 1 80 . 1 . 1 11 11 LEU HD13 H 1 0.803 0.010 . . . . . . A 492 LEU HD13 . 34652 1 81 . 1 . 1 11 11 LEU HD21 H 1 0.729 0.009 . . . . . . A 492 LEU HD21 . 34652 1 82 . 1 . 1 11 11 LEU HD22 H 1 0.729 0.009 . . . . . . A 492 LEU HD22 . 34652 1 83 . 1 . 1 11 11 LEU HD23 H 1 0.729 0.009 . . . . . . A 492 LEU HD23 . 34652 1 84 . 1 . 1 11 11 LEU CA C 13 54.882 0.000 . . . . . . A 492 LEU CA . 34652 1 85 . 1 . 1 11 11 LEU CB C 13 40.226 0.000 . . . . . . A 492 LEU CB . 34652 1 86 . 1 . 1 11 11 LEU CD1 C 13 22.311 0.000 . . . . . . A 492 LEU CD1 . 34652 1 87 . 1 . 1 11 11 LEU CD2 C 13 20.803 0.000 . . . . . . A 492 LEU CD2 . 34652 1 88 . 1 . 1 12 12 GLN H H 1 7.932 0.005 . . . . . . A 493 GLN H . 34652 1 89 . 1 . 1 12 12 GLN HA H 1 4.117 0.012 . . . . . . A 493 GLN HA . 34652 1 90 . 1 . 1 12 12 GLN HB2 H 1 2.006 0.010 . . . . . . A 493 GLN HB2 . 34652 1 91 . 1 . 1 12 12 GLN HB3 H 1 2.006 0.010 . . . . . . A 493 GLN HB3 . 34652 1 92 . 1 . 1 12 12 GLN HG2 H 1 2.261 0.006 . . . . . . A 493 GLN HG2 . 34652 1 93 . 1 . 1 12 12 GLN HG3 H 1 2.261 0.006 . . . . . . A 493 GLN HG3 . 34652 1 94 . 1 . 1 12 12 GLN CA C 13 55.628 0.000 . . . . . . A 493 GLN CA . 34652 1 95 . 1 . 1 12 12 GLN CB C 13 27.221 0.000 . . . . . . A 493 GLN CB . 34652 1 96 . 1 . 1 12 12 GLN CG C 13 32.268 0.000 . . . . . . A 493 GLN CG . 34652 1 97 . 1 . 1 13 13 SER H H 1 7.781 0.014 . . . . . . A 494 SER H . 34652 1 98 . 1 . 1 13 13 SER HA H 1 4.208 0.019 . . . . . . A 494 SER HA . 34652 1 99 . 1 . 1 13 13 SER HB2 H 1 3.753 0.004 . . . . . . A 494 SER HB2 . 34652 1 100 . 1 . 1 13 13 SER HB3 H 1 3.635 0.009 . . . . . . A 494 SER HB3 . 34652 1 101 . 1 . 1 13 13 SER CA C 13 57.583 0.000 . . . . . . A 494 SER CA . 34652 1 102 . 1 . 1 13 13 SER CB C 13 62.147 0.023 . . . . . . A 494 SER CB . 34652 1 103 . 1 . 1 14 14 TYR H H 1 7.618 0.006 . . . . . . A 495 TYR H . 34652 1 104 . 1 . 1 14 14 TYR HA H 1 4.343 0.011 . . . . . . A 495 TYR HA . 34652 1 105 . 1 . 1 14 14 TYR HB2 H 1 2.939 0.008 . . . . . . A 495 TYR HB2 . 34652 1 106 . 1 . 1 14 14 TYR HB3 H 1 2.939 0.008 . . . . . . A 495 TYR HB3 . 34652 1 107 . 1 . 1 14 14 TYR HD1 H 1 6.697 0.000 . . . . . . A 495 TYR HD1 . 34652 1 108 . 1 . 1 14 14 TYR HD2 H 1 6.697 0.000 . . . . . . A 495 TYR HD2 . 34652 1 109 . 1 . 1 14 14 TYR HE1 H 1 6.945 0.000 . . . . . . A 495 TYR HE1 . 34652 1 110 . 1 . 1 14 14 TYR HE2 H 1 6.945 0.000 . . . . . . A 495 TYR HE2 . 34652 1 111 . 1 . 1 14 14 TYR CB C 13 37.281 0.000 . . . . . . A 495 TYR CB . 34652 1 112 . 1 . 1 15 15 GLY H H 1 7.749 0.007 . . . . . . A 496 GLY H . 34652 1 113 . 1 . 1 15 15 GLY HA2 H 1 3.704 0.019 . . . . . . A 496 GLY HA2 . 34652 1 114 . 1 . 1 15 15 GLY HA3 H 1 3.704 0.019 . . . . . . A 496 GLY HA3 . 34652 1 115 . 1 . 1 15 15 GLY CA C 13 41.732 0.000 . . . . . . A 496 GLY CA . 34652 1 116 . 1 . 1 16 16 PHE H H 1 7.477 0.007 . . . . . . A 497 PHE H . 34652 1 117 . 1 . 1 16 16 PHE HA H 1 4.410 0.004 . . . . . . A 497 PHE HA . 34652 1 118 . 1 . 1 16 16 PHE HB2 H 1 2.949 0.006 . . . . . . A 497 PHE HB2 . 34652 1 119 . 1 . 1 16 16 PHE HB3 H 1 2.949 0.006 . . . . . . A 497 PHE HB3 . 34652 1 120 . 1 . 1 16 16 PHE HD1 H 1 7.073 0.000 . . . . . . A 497 PHE HD1 . 34652 1 121 . 1 . 1 16 16 PHE HD2 H 1 7.073 0.000 . . . . . . A 497 PHE HD2 . 34652 1 122 . 1 . 1 16 16 PHE HE1 H 1 7.167 0.000 . . . . . . A 497 PHE HE1 . 34652 1 123 . 1 . 1 16 16 PHE HE2 H 1 7.167 0.000 . . . . . . A 497 PHE HE2 . 34652 1 124 . 1 . 1 16 16 PHE CB C 13 37.832 0.000 . . . . . . A 497 PHE CB . 34652 1 125 . 1 . 1 17 17 GLN H H 1 7.446 0.007 . . . . . . A 498 GLN H . 34652 1 126 . 1 . 1 17 17 GLN HA H 1 4.443 0.007 . . . . . . A 498 GLN HA . 34652 1 127 . 1 . 1 17 17 GLN HB2 H 1 1.914 0.028 . . . . . . A 498 GLN HB2 . 34652 1 128 . 1 . 1 17 17 GLN HB3 H 1 1.718 0.007 . . . . . . A 498 GLN HB3 . 34652 1 129 . 1 . 1 17 17 GLN HG2 H 1 2.177 0.007 . . . . . . A 498 GLN HG2 . 34652 1 130 . 1 . 1 17 17 GLN HG3 H 1 2.177 0.007 . . . . . . A 498 GLN HG3 . 34652 1 131 . 1 . 1 17 17 GLN CB C 13 27.831 0.064 . . . . . . A 498 GLN CB . 34652 1 132 . 1 . 1 17 17 GLN CG C 13 31.663 0.000 . . . . . . A 498 GLN CG . 34652 1 133 . 1 . 1 18 18 PRO HA H 1 4.213 0.005 . . . . . . A 499 PRO HA . 34652 1 134 . 1 . 1 18 18 PRO HB2 H 1 2.104 0.027 . . . . . . A 499 PRO HB2 . 34652 1 135 . 1 . 1 18 18 PRO HB3 H 1 1.777 0.006 . . . . . . A 499 PRO HB3 . 34652 1 136 . 1 . 1 18 18 PRO HG2 H 1 1.869 0.007 . . . . . . A 499 PRO HG2 . 34652 1 137 . 1 . 1 18 18 PRO HG3 H 1 1.869 0.007 . . . . . . A 499 PRO HG3 . 34652 1 138 . 1 . 1 18 18 PRO HD2 H 1 3.458 0.007 . . . . . . A 499 PRO HD2 . 34652 1 139 . 1 . 1 18 18 PRO HD3 H 1 3.458 0.007 . . . . . . A 499 PRO HD3 . 34652 1 140 . 1 . 1 18 18 PRO CA C 13 62.304 0.000 . . . . . . A 499 PRO CA . 34652 1 141 . 1 . 1 18 18 PRO CB C 13 29.846 0.005 . . . . . . A 499 PRO CB . 34652 1 142 . 1 . 1 18 18 PRO CG C 13 25.417 0.000 . . . . . . A 499 PRO CG . 34652 1 143 . 1 . 1 18 18 PRO CD C 13 48.786 0.000 . . . . . . A 499 PRO CD . 34652 1 144 . 1 . 1 19 19 THR H H 1 7.378 0.003 . . . . . . A 500 THR H . 34652 1 145 . 1 . 1 19 19 THR HA H 1 4.103 0.004 . . . . . . A 500 THR HA . 34652 1 146 . 1 . 1 19 19 THR HB H 1 4.104 0.008 . . . . . . A 500 THR HB . 34652 1 147 . 1 . 1 19 19 THR HG21 H 1 1.027 0.006 . . . . . . A 500 THR HG21 . 34652 1 148 . 1 . 1 19 19 THR HG22 H 1 1.027 0.006 . . . . . . A 500 THR HG22 . 34652 1 149 . 1 . 1 19 19 THR HG23 H 1 1.027 0.006 . . . . . . A 500 THR HG23 . 34652 1 150 . 1 . 1 19 19 THR CA C 13 60.236 0.000 . . . . . . A 500 THR CA . 34652 1 151 . 1 . 1 19 19 THR CB C 13 68.095 0.000 . . . . . . A 500 THR CB . 34652 1 152 . 1 . 1 19 19 THR CG2 C 13 19.275 0.000 . . . . . . A 500 THR CG2 . 34652 1 153 . 1 . 1 20 20 TYR H H 1 7.575 0.006 . . . . . . A 501 TYR H . 34652 1 154 . 1 . 1 20 20 TYR HA H 1 4.364 0.006 . . . . . . A 501 TYR HA . 34652 1 155 . 1 . 1 20 20 TYR HB2 H 1 2.957 0.014 . . . . . . A 501 TYR HB2 . 34652 1 156 . 1 . 1 20 20 TYR HB3 H 1 2.867 0.011 . . . . . . A 501 TYR HB3 . 34652 1 157 . 1 . 1 20 20 TYR HD1 H 1 6.701 0.004 . . . . . . A 501 TYR HD1 . 34652 1 158 . 1 . 1 20 20 TYR HD2 H 1 6.701 0.004 . . . . . . A 501 TYR HD2 . 34652 1 159 . 1 . 1 20 20 TYR HE1 H 1 6.941 0.002 . . . . . . A 501 TYR HE1 . 34652 1 160 . 1 . 1 20 20 TYR HE2 H 1 6.941 0.002 . . . . . . A 501 TYR HE2 . 34652 1 161 . 1 . 1 20 20 TYR CB C 13 37.006 0.010 . . . . . . A 501 TYR CB . 34652 1 162 . 1 . 1 21 21 GLY H H 1 7.748 0.015 . . . . . . A 502 GLY H . 34652 1 163 . 1 . 1 21 21 GLY HA2 H 1 3.839 0.024 . . . . . . A 502 GLY HA2 . 34652 1 164 . 1 . 1 21 21 GLY HA3 H 1 3.839 0.024 . . . . . . A 502 GLY HA3 . 34652 1 165 . 1 . 1 21 21 GLY CA C 13 43.560 0.000 . . . . . . A 502 GLY CA . 34652 1 166 . 1 . 1 22 22 VAL H H 1 7.436 0.005 . . . . . . A 503 VAL H . 34652 1 167 . 1 . 1 22 22 VAL HA H 1 3.942 0.009 . . . . . . A 503 VAL HA . 34652 1 168 . 1 . 1 22 22 VAL HB H 1 1.976 0.008 . . . . . . A 503 VAL HB . 34652 1 169 . 1 . 1 22 22 VAL HG21 H 1 0.818 0.013 . . . . . . A 503 VAL HG21 . 34652 1 170 . 1 . 1 22 22 VAL HG22 H 1 0.818 0.013 . . . . . . A 503 VAL HG22 . 34652 1 171 . 1 . 1 22 22 VAL HG23 H 1 0.818 0.013 . . . . . . A 503 VAL HG23 . 34652 1 172 . 1 . 1 22 22 VAL CA C 13 61.553 0.000 . . . . . . A 503 VAL CA . 34652 1 173 . 1 . 1 22 22 VAL CB C 13 31.075 0.000 . . . . . . A 503 VAL CB . 34652 1 174 . 1 . 1 22 22 VAL CG2 C 13 18.419 0.000 . . . . . . A 503 VAL CG2 . 34652 1 175 . 1 . 1 23 23 GLY H H 1 7.916 0.008 . . . . . . A 504 GLY H . 34652 1 176 . 1 . 1 23 23 GLY HA2 H 1 3.876 0.004 . . . . . . A 504 GLY HA2 . 34652 1 177 . 1 . 1 23 23 GLY HA3 H 1 3.676 0.006 . . . . . . A 504 GLY HA3 . 34652 1 178 . 1 . 1 23 23 GLY CA C 13 43.597 0.043 . . . . . . A 504 GLY CA . 34652 1 179 . 1 . 1 24 24 TYR H H 1 7.493 0.005 . . . . . . A 505 TYR H . 34652 1 180 . 1 . 1 24 24 TYR HA H 1 4.439 0.009 . . . . . . A 505 TYR HA . 34652 1 181 . 1 . 1 24 24 TYR HB2 H 1 2.881 0.011 . . . . . . A 505 TYR HB2 . 34652 1 182 . 1 . 1 24 24 TYR HB3 H 1 2.881 0.011 . . . . . . A 505 TYR HB3 . 34652 1 183 . 1 . 1 24 24 TYR HD1 H 1 6.691 0.000 . . . . . . A 505 TYR HD1 . 34652 1 184 . 1 . 1 24 24 TYR HD2 H 1 6.691 0.000 . . . . . . A 505 TYR HD2 . 34652 1 185 . 1 . 1 24 24 TYR HE1 H 1 6.946 0.000 . . . . . . A 505 TYR HE1 . 34652 1 186 . 1 . 1 24 24 TYR HE2 H 1 6.946 0.000 . . . . . . A 505 TYR HE2 . 34652 1 187 . 1 . 1 24 24 TYR CB C 13 37.386 0.000 . . . . . . A 505 TYR CB . 34652 1 188 . 1 . 1 25 25 GLN H H 1 7.709 0.007 . . . . . . A 506 GLN H . 34652 1 189 . 1 . 1 25 25 GLN HA H 1 4.237 0.005 . . . . . . A 506 GLN HA . 34652 1 190 . 1 . 1 25 25 GLN HB2 H 1 2.017 0.014 . . . . . . A 506 GLN HB2 . 34652 1 191 . 1 . 1 25 25 GLN HB3 H 1 1.851 0.008 . . . . . . A 506 GLN HB3 . 34652 1 192 . 1 . 1 25 25 GLN HG2 H 1 2.173 0.010 . . . . . . A 506 GLN HG2 . 34652 1 193 . 1 . 1 25 25 GLN HG3 H 1 2.173 0.010 . . . . . . A 506 GLN HG3 . 34652 1 194 . 1 . 1 25 25 GLN CA C 13 53.303 0.000 . . . . . . A 506 GLN CA . 34652 1 195 . 1 . 1 25 25 GLN CB C 13 27.632 0.008 . . . . . . A 506 GLN CB . 34652 1 196 . 1 . 1 25 25 GLN CG C 13 32.019 0.000 . . . . . . A 506 GLN CG . 34652 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 34652 _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 60.236 4.106 1 U 2.52E+06 0 e 0 86 89 0 2 19.275 1.034 1 U 8.68E+06 0 e 0 88 91 0 3 57.583 4.207 1 U 1.59E+06 0 e 0 61 63 0 4 62.17 3.748 1 U -3.19E+06 0 e 0 62 64 0 5 62.123 3.649 1 U -2.39E+06 0 e 0 62 65 0 6 62.304 4.22 1 U 2.02E+06 0 e 0 77 81 0 7 48.786 3.464 1 U -3.56E+06 0 e 0 79 84 0 8 29.851 2.105 1 U -2.46E+06 0 e 0 78 82 0 9 29.842 1.782 1 U -1.29E+06 0 e 0 78 83 0 10 54.882 4.107 1 U 2.47E+06 0 e 0 47 51 0 11 40.226 1.529 1 U -3.75E+06 0 e 0 48 52 0 12 22.311 0.82 1 U 7.98E+06 0 e 0 49 53 0 13 20.803 0.744 1 U 7.50E+06 0 e 0 50 54 0 14 55.628 4.126 1 U 1.66E+06 0 e 0 55 58 0 15 32.268 2.271 1 U -5.00E+06 0 e 0 57 60 0 16 27.221 1.993 1 U -3.69E+07 0 e 0 56 59 0 17 54.457 4.306 1 U 2.25E+06 0 e 0 9 12 0 18 30.859 2.36 1 U -4.78E+06 0 e 0 11 15 0 19 27.385 2.016 1 U -7.26E+05 0 e 0 10 13 0 20 27.321 1.896 1 U -9.06E+06 0 e 0 10 14 0 21 61.553 3.957 1 U 2.74E+06 0 e 0 97 100 0 22 31.075 1.986 1 U 2.96E+06 0 e 0 98 101 0 23 18.419 0.834 1 U 2.62E+07 0 e 0 99 102 0 24 18.775 0.824 1 U 6.65E+06 0 e 0 5 8 0 25 30.827 1.991 1 U 4.26E+06 0 e 0 4 7 0 26 61.396 4.026 1 U 2.98E+06 0 e 0 3 6 0 27 43.56 3.873 1 U -3.84E+06 0 e 0 95 96 0 28 37.386 2.884 1 U 1.11E+05 0 e 0 106 107 0 29 31.663 2.189 1 U -6.46E+06 0 e 0 73 76 0 30 27.766 1.947 1 U -2.73E+07 0 e 0 72 74 0 31 27.895 1.722 1 U -3.26E+06 0 e 0 72 75 0 32 53.303 4.235 1 U 3.10E+06 0 e 0 108 111 0 33 32.019 2.19 1 U -4.99E+06 0 e 0 110 114 0 34 27.623 2.038 1 U -1.38E+06 0 e 0 109 112 0 35 27.64 1.852 1 U 5.64E+04 0 e 0 109 113 0 36 43.64 3.872 1 U -3.30E+03 0 e 0 103 104 0 37 37.193 2.863 1 U -3.98E+06 0 e 0 32 34 0 38 37.051 2.788 1 U -6.79E+07 0 e 0 32 35 0 39 37.281 2.927 1 U -9.07E+06 0 e 0 66 67 0 40 25.417 1.876 1 U -5.21E+06 0 e 0 80 85 0 41 37.004 2.605 1 U -3.91E+06 0 e 0 23 25 0 42 48.86 3.561 1 U -2.88E+06 0 e 0 40 128 0 43 29.777 1.738 1 U -4.74E+06 0 e 0 39 44 0 44 25.529 1.816 1 U -2.72E+06 0 e 0 41 46 0 45 63.018 4.2 1 U 1.01E+06 0 e 0 38 42 0 46 41.732 3.738 1 U -3.46E+06 0 e 0 68 69 0 47 43.575 3.779 1 U -1.39E+07 0 e 0 16 17 0 48 37.832 2.957 1 U -5.25E+06 0 e 0 70 71 0 49 37.256 2.998 1 U -1.21E+07 0 e 0 19 21 0 50 36.944 2.658 1 U -8.77E+05 0 e 0 36 37 0 51 26.049 2.738 1 U -4.40E+06 0 e 0 27 29 0 52 25.999 2.62 1 U -1.87E+06 0 e 0 27 30 0 53 29.83 2.168 1 U -2.13E+06 0 e 0 39 43 0 54 68.095 4.1 1 U 1.41E+06 0 e 0 87 90 0 55 36.996 2.875 1 U -1.26E+07 0 e 0 92 94 0 56 37.016 2.95 1 U 8.77E+06 0 e 0 92 93 0 57 51.789 4.504 1 U 4.06E+06 0 e 0 22 24 0 58 43.554 3.683 1 U -4.44E+06 0 e 0 103 105 0 59 41.873 3.834 1 U -3.50E+06 0 e 0 1 2 0 60 57 4.263 1 U 1.39E+06 0 e 0 26 28 0 61 56.549 4.453 1 U 8.14E+06 0 e 0 18 20 0 62 56.422 4.493 1 U 1.46E+06 0 e 0 31 33 0 63 4.295 8.074 1 U 4.93E+07 0 e 0 12 116 0 64 4.022 8.061 1 U -2.66E+05 0 e 0 6 115 0 65 3.776 7.928 1 U 2.27E+08 0 e 0 17 117 0 66 4.441 7.607 1 U 7.81E+08 0 e 0 20 118 0 67 4.499 7.89 1 U 5.06E+07 0 e 0 24 121 0 68 4.259 7.64 1 U -4.31E+08 0 e 0 28 122 0 69 4.49 7.7 1 U 1.12E+08 0 e 0 33 123 0 70 4.559 7.977 1 U 2.58E+07 0 e 0 126 127 0 71 4.115 6.778 1 U 5.09E+07 0 e 0 51 130 0 72 4.127 7.931 1 U 3.71E+10 0 e 0 58 131 0 73 4.203 7.784 1 U -1.71E+09 0 e 0 63 132 0 74 4.354 7.626 1 U 3.35E+07 0 e 0 133 134 0 75 3.692 7.748 1 U 5.48E+08 0 e 0 69 137 0 76 4.406 7.481 1 U 3.34E+08 0 e 0 138 139 0 77 4.436 7.455 1 U 3.34E+08 0 e 0 142 143 0 78 4.101 7.379 1 U 1.65E+08 0 e 0 89 144 0 79 4.37 7.581 1 U -1.80E+08 0 e 0 146 147 0 80 3.822 7.745 1 U 1.97E+08 0 e 0 96 150 0 81 3.94 7.439 1 U 3.64E+07 0 e 0 100 151 0 82 0.822 7.91 1 U 5.34E+07 0 e 0 104 152 0 83 4.44 7.486 1 U 3.34E+08 0 e 0 153 154 0 84 4.241 7.712 1 U 8.25E+06 0 e 0 111 157 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 . . 34652 1 2 . . H 1 H . . 14 ppm . . . 4.76 . . 34652 1 stop_ save_