data_34653 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34653 _Entry.Title ; NMR structure of a peptide deriving from SARS-CoV-2 Lineages P.1 and B.1.351 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 2021-08-30 _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. . . . 34653 2 M. Buonocore M. . . . 34653 3 M. Grimaldi M. . . . 34653 4 A.M. D'Ursi A.M. . . . 34653 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIVIRAL PROTEIN' . 34653 COVID-19 . 34653 E484K . 34653 'Lineage B.1.351' . 34653 'Lineage P.1' . 34653 N501Y . 34653 'Receptor Binding Domain' . 34653 SARS-CoV-2 . 34653 Spike . 34653 'mimicking peptides' . 34653 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34653 spectral_peak_list 1 34653 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 54 34653 '1H chemical shifts' 153 34653 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' 34653 1 . . 2022-07-21 2021-07-14 original author 'original release' 34653 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7P5S 'BMRB Entry Tracking System' 34653 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34653 _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. . . . 34653 1 2 Angelo Santoro A. . . . 34653 1 3 Manuela Grimaldi M. . . . 34653 1 4 Verdiana Covelli V. . . . 34653 1 5 Mohammad Firoznezhad M. . . . 34653 1 6 Manuela Rodriquez M. . . . 34653 1 7 Matteo Santin M. . . . 34653 1 8 'Anna Maria' D'Ursi A. M. . . 34653 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34653 _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 . . . . . . 34653 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34653 _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 ; GVKGFNCYFPLQSYGFQPTY 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 'E484K, N501Y' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2822.133 _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 34653 1 'Peplomer protein' common 34653 1 'S glycoprotein' common 34653 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 . 34653 1 2 483 VAL . 34653 1 3 484 LYS . 34653 1 4 485 GLY . 34653 1 5 486 PHE . 34653 1 6 487 ASN . 34653 1 7 488 CYS . 34653 1 8 489 TYR . 34653 1 9 490 PHE . 34653 1 10 491 PRO . 34653 1 11 492 LEU . 34653 1 12 493 GLN . 34653 1 13 494 SER . 34653 1 14 495 TYR . 34653 1 15 496 GLY . 34653 1 16 497 PHE . 34653 1 17 498 GLN . 34653 1 18 499 PRO . 34653 1 19 500 THR . 34653 1 20 501 TYR . 34653 1 21 502 GLY . 34653 1 22 503 VAL . 34653 1 23 504 GLY . 34653 1 24 505 TYR . 34653 1 25 506 GLN . 34653 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 34653 1 . VAL 2 2 34653 1 . LYS 3 3 34653 1 . GLY 4 4 34653 1 . PHE 5 5 34653 1 . ASN 6 6 34653 1 . CYS 7 7 34653 1 . TYR 8 8 34653 1 . PHE 9 9 34653 1 . PRO 10 10 34653 1 . LEU 11 11 34653 1 . GLN 12 12 34653 1 . SER 13 13 34653 1 . TYR 14 14 34653 1 . GLY 15 15 34653 1 . PHE 16 16 34653 1 . GLN 17 17 34653 1 . PRO 18 18 34653 1 . THR 19 19 34653 1 . TYR 20 20 34653 1 . GLY 21 21 34653 1 . VAL 22 22 34653 1 . GLY 23 23 34653 1 . TYR 24 24 34653 1 . GLN 25 25 34653 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 34653 _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' '2019-nCoV, SARS-CoV-2' . . Viruses . Betacoronavirus HCoV-SARS SARS-CoV-2 . . . . . . . . . . . . 34653 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 34653 _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' . . . . . . . . . . . . . . . . 34653 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34653 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 2.5 mM SMIMIC-BRASA, 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-BRASA 'natural abundance' . . 1 $entity_1 . . 2.5 . . mM . . . . 34653 1 2 Hexafluoroisopropanol 'natural abundance' . . . . . . 50 . . '% v/v' . . . . 34653 1 3 H2O 'natural abundance' . . . . . . 40 . . '% v/v' . . . . 34653 1 4 D2O '[U-100% 2H]' . . . . . . 10 . . '% v/v' . . . . 34653 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 34653 _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' 34653 1 pH 2.5 0.1 pH 34653 1 pressure 1 . atm 34653 1 temperature 298 . K 34653 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34653 _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 . . 34653 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34653 1 'peak picking' . 34653 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34653 _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' . . 34653 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34653 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34653 _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 . . 34653 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34653 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 34653 _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 34653 _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 . . . 34653 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 34653 _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 . . . . . . . . . . . . . . . . . 34653 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34653 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34653 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 34653 _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 . . . . . 34653 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34653 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 34653 _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' . . . 34653 1 2 '2D 1H-1H NOESY' . . . 34653 1 3 '2D 1H-13C HSQC' . . . 34653 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 3.817 0.022 . . . . . . A 482 GLY HA2 . 34653 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.817 0.022 . . . . . . A 482 GLY HA3 . 34653 1 3 . 1 . 1 1 1 GLY CA C 13 41.955 0.000 . . . . . . A 482 GLY CA . 34653 1 4 . 1 . 1 2 2 VAL H H 1 8.056 0.003 . . . . . . A 483 VAL H . 34653 1 5 . 1 . 1 2 2 VAL HA H 1 4.076 0.005 . . . . . . A 483 VAL HA . 34653 1 6 . 1 . 1 2 2 VAL HB H 1 1.987 0.015 . . . . . . A 483 VAL HB . 34653 1 7 . 1 . 1 2 2 VAL HG11 H 1 0.849 0.013 . . . . . . A 483 VAL HG11 . 34653 1 8 . 1 . 1 2 2 VAL HG12 H 1 0.849 0.013 . . . . . . A 483 VAL HG12 . 34653 1 9 . 1 . 1 2 2 VAL HG13 H 1 0.849 0.013 . . . . . . A 483 VAL HG13 . 34653 1 10 . 1 . 1 2 2 VAL HG21 H 1 0.849 0.013 . . . . . . A 483 VAL HG21 . 34653 1 11 . 1 . 1 2 2 VAL HG22 H 1 0.849 0.013 . . . . . . A 483 VAL HG22 . 34653 1 12 . 1 . 1 2 2 VAL HG23 H 1 0.849 0.013 . . . . . . A 483 VAL HG23 . 34653 1 13 . 1 . 1 2 2 VAL CA C 13 61.440 0.000 . . . . . . A 483 VAL CA . 34653 1 14 . 1 . 1 2 2 VAL CB C 13 31.509 0.000 . . . . . . A 483 VAL CB . 34653 1 15 . 1 . 1 2 2 VAL CG2 C 13 18.785 0.000 . . . . . . A 483 VAL CG2 . 34653 1 16 . 1 . 1 3 3 LYS H H 1 7.962 0.005 . . . . . . A 484 LYS H . 34653 1 17 . 1 . 1 3 3 LYS HA H 1 4.249 0.013 . . . . . . A 484 LYS HA . 34653 1 18 . 1 . 1 3 3 LYS HB2 H 1 1.775 0.005 . . . . . . A 484 LYS HB2 . 34653 1 19 . 1 . 1 3 3 LYS HB3 H 1 1.689 0.006 . . . . . . A 484 LYS HB3 . 34653 1 20 . 1 . 1 3 3 LYS HG2 H 1 1.380 0.023 . . . . . . A 484 LYS HG2 . 34653 1 21 . 1 . 1 3 3 LYS HG3 H 1 1.353 0.007 . . . . . . A 484 LYS HG3 . 34653 1 22 . 1 . 1 3 3 LYS HD2 H 1 1.624 0.002 . . . . . . A 484 LYS HD2 . 34653 1 23 . 1 . 1 3 3 LYS HD3 H 1 1.624 0.002 . . . . . . A 484 LYS HD3 . 34653 1 24 . 1 . 1 3 3 LYS HE2 H 1 2.905 0.013 . . . . . . A 484 LYS HE2 . 34653 1 25 . 1 . 1 3 3 LYS HE3 H 1 2.905 0.013 . . . . . . A 484 LYS HE3 . 34653 1 26 . 1 . 1 3 3 LYS CA C 13 55.135 0.000 . . . . . . A 484 LYS CA . 34653 1 27 . 1 . 1 3 3 LYS CB C 13 31.519 0.021 . . . . . . A 484 LYS CB . 34653 1 28 . 1 . 1 3 3 LYS CG C 13 23.200 0.022 . . . . . . A 484 LYS CG . 34653 1 29 . 1 . 1 3 3 LYS CD C 13 27.586 0.000 . . . . . . A 484 LYS CD . 34653 1 30 . 1 . 1 3 3 LYS CE C 13 40.683 0.000 . . . . . . A 484 LYS CE . 34653 1 31 . 1 . 1 4 4 GLY H H 1 7.926 0.006 . . . . . . A 485 GLY H . 34653 1 32 . 1 . 1 4 4 GLY HA2 H 1 3.783 0.019 . . . . . . A 485 GLY HA2 . 34653 1 33 . 1 . 1 4 4 GLY HA3 H 1 3.783 0.019 . . . . . . A 485 GLY HA3 . 34653 1 34 . 1 . 1 4 4 GLY CA C 13 43.705 0.000 . . . . . . A 485 GLY CA . 34653 1 35 . 1 . 1 5 5 PHE H H 1 7.657 0.008 . . . . . . A 486 PHE H . 34653 1 36 . 1 . 1 5 5 PHE HA H 1 4.516 0.011 . . . . . . A 486 PHE HA . 34653 1 37 . 1 . 1 5 5 PHE HB2 H 1 3.012 0.020 . . . . . . A 486 PHE HB2 . 34653 1 38 . 1 . 1 5 5 PHE HB3 H 1 3.012 0.020 . . . . . . A 486 PHE HB3 . 34653 1 39 . 1 . 1 5 5 PHE HD1 H 1 7.092 0.000 . . . . . . A 486 PHE HD1 . 34653 1 40 . 1 . 1 5 5 PHE HD2 H 1 7.092 0.000 . . . . . . A 486 PHE HD2 . 34653 1 41 . 1 . 1 5 5 PHE HE1 H 1 7.183 0.000 . . . . . . A 486 PHE HE1 . 34653 1 42 . 1 . 1 5 5 PHE HE2 H 1 7.183 0.000 . . . . . . A 486 PHE HE2 . 34653 1 43 . 1 . 1 5 5 PHE CA C 13 56.487 0.000 . . . . . . A 486 PHE CA . 34653 1 44 . 1 . 1 5 5 PHE CB C 13 38.136 0.000 . . . . . . A 486 PHE CB . 34653 1 45 . 1 . 1 6 6 ASN H H 1 7.960 0.006 . . . . . . A 487 ASN H . 34653 1 46 . 1 . 1 6 6 ASN HA H 1 4.518 0.010 . . . . . . A 487 ASN HA . 34653 1 47 . 1 . 1 6 6 ASN HB2 H 1 2.614 0.003 . . . . . . A 487 ASN HB2 . 34653 1 48 . 1 . 1 6 6 ASN HB3 H 1 2.614 0.003 . . . . . . A 487 ASN HB3 . 34653 1 49 . 1 . 1 6 6 ASN CA C 13 51.930 0.000 . . . . . . A 487 ASN CA . 34653 1 50 . 1 . 1 6 6 ASN CB C 13 37.100 0.000 . . . . . . A 487 ASN CB . 34653 1 51 . 1 . 1 7 7 CYS H H 1 7.669 0.005 . . . . . . A 488 CYS H . 34653 1 52 . 1 . 1 7 7 CYS HA H 1 4.297 0.010 . . . . . . A 488 CYS HA . 34653 1 53 . 1 . 1 7 7 CYS HB2 H 1 2.745 0.004 . . . . . . A 488 CYS HB2 . 34653 1 54 . 1 . 1 7 7 CYS HB3 H 1 2.646 0.020 . . . . . . A 488 CYS HB3 . 34653 1 55 . 1 . 1 7 7 CYS CA C 13 57.066 0.000 . . . . . . A 488 CYS CA . 34653 1 56 . 1 . 1 7 7 CYS CB C 13 26.130 0.045 . . . . . . A 488 CYS CB . 34653 1 57 . 1 . 1 8 8 TYR H H 1 7.744 0.017 . . . . . . A 489 TYR H . 34653 1 58 . 1 . 1 8 8 TYR HA H 1 4.508 0.007 . . . . . . A 489 TYR HA . 34653 1 59 . 1 . 1 8 8 TYR HB2 H 1 2.967 0.013 . . . . . . A 489 TYR HB2 . 34653 1 60 . 1 . 1 8 8 TYR HB3 H 1 2.790 0.017 . . . . . . A 489 TYR HB3 . 34653 1 61 . 1 . 1 8 8 TYR HD1 H 1 5.990 0.999 . . . . . . A 489 TYR HD1 . 34653 1 62 . 1 . 1 8 8 TYR HD2 H 1 5.990 0.999 . . . . . . A 489 TYR HD2 . 34653 1 63 . 1 . 1 8 8 TYR HE1 H 1 6.964 0.013 . . . . . . A 489 TYR HE1 . 34653 1 64 . 1 . 1 8 8 TYR HE2 H 1 6.964 0.013 . . . . . . A 489 TYR HE2 . 34653 1 65 . 1 . 1 8 8 TYR CA C 13 56.481 0.000 . . . . . . A 489 TYR CA . 34653 1 66 . 1 . 1 8 8 TYR CB C 13 37.227 0.045 . . . . . . A 489 TYR CB . 34653 1 67 . 1 . 1 9 9 PHE H H 1 8.018 0.001 . . . . . . A 490 PHE H . 34653 1 68 . 1 . 1 9 9 PHE HA H 1 4.581 0.000 . . . . . . A 490 PHE HA . 34653 1 69 . 1 . 1 9 9 PHE HB2 H 1 2.747 0.013 . . . . . . A 490 PHE HB2 . 34653 1 70 . 1 . 1 9 9 PHE HB3 H 1 2.747 0.013 . . . . . . A 490 PHE HB3 . 34653 1 71 . 1 . 1 9 9 PHE CB C 13 37.213 0.000 . . . . . . A 490 PHE CB . 34653 1 72 . 1 . 1 10 10 PRO HA H 1 4.211 0.021 . . . . . . A 491 PRO HA . 34653 1 73 . 1 . 1 10 10 PRO HB2 H 1 2.188 0.011 . . . . . . A 491 PRO HB2 . 34653 1 74 . 1 . 1 10 10 PRO HB3 H 1 1.773 0.007 . . . . . . A 491 PRO HB3 . 34653 1 75 . 1 . 1 10 10 PRO HG2 H 1 1.839 0.006 . . . . . . A 491 PRO HG2 . 34653 1 76 . 1 . 1 10 10 PRO HG3 H 1 1.839 0.006 . . . . . . A 491 PRO HG3 . 34653 1 77 . 1 . 1 10 10 PRO HD2 H 1 3.550 0.016 . . . . . . A 491 PRO HD2 . 34653 1 78 . 1 . 1 10 10 PRO HD3 H 1 3.202 0.006 . . . . . . A 491 PRO HD3 . 34653 1 79 . 1 . 1 10 10 PRO CA C 13 62.952 0.000 . . . . . . A 491 PRO CA . 34653 1 80 . 1 . 1 10 10 PRO CB C 13 30.005 0.076 . . . . . . A 491 PRO CB . 34653 1 81 . 1 . 1 10 10 PRO CG C 13 25.737 0.000 . . . . . . A 491 PRO CG . 34653 1 82 . 1 . 1 10 10 PRO CD C 13 49.125 0.000 . . . . . . A 491 PRO CD . 34653 1 83 . 1 . 1 11 11 LEU H H 1 6.771 0.008 . . . . . . A 492 LEU H . 34653 1 84 . 1 . 1 11 11 LEU HA H 1 4.143 0.009 . . . . . . A 492 LEU HA . 34653 1 85 . 1 . 1 11 11 LEU HB2 H 1 1.536 0.014 . . . . . . A 492 LEU HB2 . 34653 1 86 . 1 . 1 11 11 LEU HB3 H 1 1.536 0.014 . . . . . . A 492 LEU HB3 . 34653 1 87 . 1 . 1 11 11 LEU HD11 H 1 0.842 0.008 . . . . . . A 492 LEU HD11 . 34653 1 88 . 1 . 1 11 11 LEU HD12 H 1 0.842 0.008 . . . . . . A 492 LEU HD12 . 34653 1 89 . 1 . 1 11 11 LEU HD13 H 1 0.842 0.008 . . . . . . A 492 LEU HD13 . 34653 1 90 . 1 . 1 11 11 LEU HD21 H 1 0.766 0.004 . . . . . . A 492 LEU HD21 . 34653 1 91 . 1 . 1 11 11 LEU HD22 H 1 0.766 0.004 . . . . . . A 492 LEU HD22 . 34653 1 92 . 1 . 1 11 11 LEU HD23 H 1 0.766 0.004 . . . . . . A 492 LEU HD23 . 34653 1 93 . 1 . 1 11 11 LEU CA C 13 55.087 0.000 . . . . . . A 492 LEU CA . 34653 1 94 . 1 . 1 11 11 LEU CB C 13 40.389 0.000 . . . . . . A 492 LEU CB . 34653 1 95 . 1 . 1 11 11 LEU CD1 C 13 22.437 0.000 . . . . . . A 492 LEU CD1 . 34653 1 96 . 1 . 1 11 11 LEU CD2 C 13 21.001 0.000 . . . . . . A 492 LEU CD2 . 34653 1 97 . 1 . 1 12 12 GLN H H 1 7.973 0.006 . . . . . . A 493 GLN H . 34653 1 98 . 1 . 1 12 12 GLN HA H 1 4.152 0.012 . . . . . . A 493 GLN HA . 34653 1 99 . 1 . 1 12 12 GLN HB2 H 1 2.023 0.012 . . . . . . A 493 GLN HB2 . 34653 1 100 . 1 . 1 12 12 GLN HB3 H 1 2.023 0.012 . . . . . . A 493 GLN HB3 . 34653 1 101 . 1 . 1 12 12 GLN HG2 H 1 2.294 0.015 . . . . . . A 493 GLN HG2 . 34653 1 102 . 1 . 1 12 12 GLN HG3 H 1 2.294 0.015 . . . . . . A 493 GLN HG3 . 34653 1 103 . 1 . 1 12 12 GLN CA C 13 55.769 0.000 . . . . . . A 493 GLN CA . 34653 1 104 . 1 . 1 12 12 GLN CB C 13 27.687 0.000 . . . . . . A 493 GLN CB . 34653 1 105 . 1 . 1 12 12 GLN CG C 13 32.463 0.000 . . . . . . A 493 GLN CG . 34653 1 106 . 1 . 1 13 13 SER H H 1 7.811 0.017 . . . . . . A 494 SER H . 34653 1 107 . 1 . 1 13 13 SER HA H 1 4.241 0.017 . . . . . . A 494 SER HA . 34653 1 108 . 1 . 1 13 13 SER HB2 H 1 3.789 0.014 . . . . . . A 494 SER HB2 . 34653 1 109 . 1 . 1 13 13 SER HB3 H 1 3.678 0.016 . . . . . . A 494 SER HB3 . 34653 1 110 . 1 . 1 13 13 SER CA C 13 57.762 0.000 . . . . . . A 494 SER CA . 34653 1 111 . 1 . 1 13 13 SER CB C 13 62.361 0.013 . . . . . . A 494 SER CB . 34653 1 112 . 1 . 1 14 14 TYR H H 1 7.664 0.007 . . . . . . A 495 TYR H . 34653 1 113 . 1 . 1 14 14 TYR HA H 1 4.394 0.004 . . . . . . A 495 TYR HA . 34653 1 114 . 1 . 1 14 14 TYR HB2 H 1 2.950 0.020 . . . . . . A 495 TYR HB2 . 34653 1 115 . 1 . 1 14 14 TYR HB3 H 1 2.950 0.020 . . . . . . A 495 TYR HB3 . 34653 1 116 . 1 . 1 14 14 TYR HD1 H 1 6.704 0.000 . . . . . . A 495 TYR HD1 . 34653 1 117 . 1 . 1 14 14 TYR HD2 H 1 6.704 0.000 . . . . . . A 495 TYR HD2 . 34653 1 118 . 1 . 1 14 14 TYR HE1 H 1 6.975 0.000 . . . . . . A 495 TYR HE1 . 34653 1 119 . 1 . 1 14 14 TYR HE2 H 1 6.975 0.000 . . . . . . A 495 TYR HE2 . 34653 1 120 . 1 . 1 14 14 TYR CB C 13 37.774 0.000 . . . . . . A 495 TYR CB . 34653 1 121 . 1 . 1 15 15 GLY H H 1 7.772 0.009 . . . . . . A 496 GLY H . 34653 1 122 . 1 . 1 15 15 GLY HA2 H 1 3.742 0.021 . . . . . . A 496 GLY HA2 . 34653 1 123 . 1 . 1 15 15 GLY HA3 H 1 3.742 0.021 . . . . . . A 496 GLY HA3 . 34653 1 124 . 1 . 1 15 15 GLY CA C 13 41.776 0.000 . . . . . . A 496 GLY CA . 34653 1 125 . 1 . 1 16 16 PHE H H 1 7.497 0.008 . . . . . . A 497 PHE H . 34653 1 126 . 1 . 1 16 16 PHE HA H 1 4.428 0.005 . . . . . . A 497 PHE HA . 34653 1 127 . 1 . 1 16 16 PHE HB2 H 1 2.990 0.012 . . . . . . A 497 PHE HB2 . 34653 1 128 . 1 . 1 16 16 PHE HB3 H 1 2.990 0.012 . . . . . . A 497 PHE HB3 . 34653 1 129 . 1 . 1 16 16 PHE HD1 H 1 7.099 0.000 . . . . . . A 497 PHE HD1 . 34653 1 130 . 1 . 1 16 16 PHE HD2 H 1 7.099 0.000 . . . . . . A 497 PHE HD2 . 34653 1 131 . 1 . 1 16 16 PHE HE1 H 1 7.185 0.000 . . . . . . A 497 PHE HE1 . 34653 1 132 . 1 . 1 16 16 PHE HE2 H 1 7.185 0.000 . . . . . . A 497 PHE HE2 . 34653 1 133 . 1 . 1 16 16 PHE CB C 13 38.083 0.000 . . . . . . A 497 PHE CB . 34653 1 134 . 1 . 1 17 17 GLN H H 1 7.485 0.004 . . . . . . A 498 GLN H . 34653 1 135 . 1 . 1 17 17 GLN HA H 1 4.476 0.009 . . . . . . A 498 GLN HA . 34653 1 136 . 1 . 1 17 17 GLN HB2 H 1 1.956 0.009 . . . . . . A 498 GLN HB2 . 34653 1 137 . 1 . 1 17 17 GLN HB3 H 1 1.753 0.005 . . . . . . A 498 GLN HB3 . 34653 1 138 . 1 . 1 17 17 GLN HG2 H 1 2.239 0.013 . . . . . . A 498 GLN HG2 . 34653 1 139 . 1 . 1 17 17 GLN HG3 H 1 2.239 0.013 . . . . . . A 498 GLN HG3 . 34653 1 140 . 1 . 1 17 17 GLN CB C 13 27.913 0.026 . . . . . . A 498 GLN CB . 34653 1 141 . 1 . 1 17 17 GLN CG C 13 32.278 0.000 . . . . . . A 498 GLN CG . 34653 1 142 . 1 . 1 18 18 PRO HA H 1 4.242 0.017 . . . . . . A 499 PRO HA . 34653 1 143 . 1 . 1 18 18 PRO HB2 H 1 2.126 0.010 . . . . . . A 499 PRO HB2 . 34653 1 144 . 1 . 1 18 18 PRO HB3 H 1 1.816 0.010 . . . . . . A 499 PRO HB3 . 34653 1 145 . 1 . 1 18 18 PRO HG2 H 1 1.906 0.001 . . . . . . A 499 PRO HG2 . 34653 1 146 . 1 . 1 18 18 PRO HG3 H 1 1.906 0.001 . . . . . . A 499 PRO HG3 . 34653 1 147 . 1 . 1 18 18 PRO HD3 H 1 3.475 0.007 . . . . . . A 499 PRO HD3 . 34653 1 148 . 1 . 1 18 18 PRO CA C 13 62.346 0.000 . . . . . . A 499 PRO CA . 34653 1 149 . 1 . 1 18 18 PRO CB C 13 30.019 0.020 . . . . . . A 499 PRO CB . 34653 1 150 . 1 . 1 18 18 PRO CG C 13 25.508 0.000 . . . . . . A 499 PRO CG . 34653 1 151 . 1 . 1 18 18 PRO CD C 13 48.892 0.000 . . . . . . A 499 PRO CD . 34653 1 152 . 1 . 1 19 19 THR H H 1 7.408 0.006 . . . . . . A 500 THR H . 34653 1 153 . 1 . 1 19 19 THR HA H 1 4.159 0.011 . . . . . . A 500 THR HA . 34653 1 154 . 1 . 1 19 19 THR HB H 1 4.109 0.026 . . . . . . A 500 THR HB . 34653 1 155 . 1 . 1 19 19 THR HG21 H 1 1.051 0.012 . . . . . . A 500 THR HG21 . 34653 1 156 . 1 . 1 19 19 THR HG22 H 1 1.051 0.012 . . . . . . A 500 THR HG22 . 34653 1 157 . 1 . 1 19 19 THR HG23 H 1 1.051 0.012 . . . . . . A 500 THR HG23 . 34653 1 158 . 1 . 1 19 19 THR CA C 13 60.288 0.000 . . . . . . A 500 THR CA . 34653 1 159 . 1 . 1 19 19 THR CB C 13 68.240 0.000 . . . . . . A 500 THR CB . 34653 1 160 . 1 . 1 19 19 THR CG2 C 13 19.413 0.000 . . . . . . A 500 THR CG2 . 34653 1 161 . 1 . 1 20 20 TYR H H 1 7.604 0.004 . . . . . . A 501 TYR H . 34653 1 162 . 1 . 1 20 20 TYR HA H 1 4.384 0.007 . . . . . . A 501 TYR HA . 34653 1 163 . 1 . 1 20 20 TYR HB2 H 1 2.967 0.005 . . . . . . A 501 TYR HB2 . 34653 1 164 . 1 . 1 20 20 TYR HB3 H 1 2.897 0.011 . . . . . . A 501 TYR HB3 . 34653 1 165 . 1 . 1 20 20 TYR HD1 H 1 6.701 0.001 . . . . . . A 501 TYR HD1 . 34653 1 166 . 1 . 1 20 20 TYR HD2 H 1 6.701 0.001 . . . . . . A 501 TYR HD2 . 34653 1 167 . 1 . 1 20 20 TYR HE1 H 1 6.970 0.007 . . . . . . A 501 TYR HE1 . 34653 1 168 . 1 . 1 20 20 TYR HE2 H 1 6.970 0.007 . . . . . . A 501 TYR HE2 . 34653 1 169 . 1 . 1 20 20 TYR CB C 13 37.160 0.001 . . . . . . A 501 TYR CB . 34653 1 170 . 1 . 1 21 21 GLY H H 1 7.774 0.001 . . . . . . A 502 GLY H . 34653 1 171 . 1 . 1 21 21 GLY HA2 H 1 3.860 0.003 . . . . . . A 502 GLY HA2 . 34653 1 172 . 1 . 1 21 21 GLY HA3 H 1 3.860 0.003 . . . . . . A 502 GLY HA3 . 34653 1 173 . 1 . 1 21 21 GLY CA C 13 43.661 0.000 . . . . . . A 502 GLY CA . 34653 1 174 . 1 . 1 22 22 VAL H H 1 7.472 0.004 . . . . . . A 503 VAL H . 34653 1 175 . 1 . 1 22 22 VAL HA H 1 3.964 0.012 . . . . . . A 503 VAL HA . 34653 1 176 . 1 . 1 22 22 VAL HB H 1 2.005 0.009 . . . . . . A 503 VAL HB . 34653 1 177 . 1 . 1 22 22 VAL HG11 H 1 0.849 0.015 . . . . . . A 503 VAL HG11 . 34653 1 178 . 1 . 1 22 22 VAL HG12 H 1 0.849 0.015 . . . . . . A 503 VAL HG12 . 34653 1 179 . 1 . 1 22 22 VAL HG13 H 1 0.849 0.015 . . . . . . A 503 VAL HG13 . 34653 1 180 . 1 . 1 22 22 VAL HG21 H 1 0.849 0.015 . . . . . . A 503 VAL HG21 . 34653 1 181 . 1 . 1 22 22 VAL HG22 H 1 0.849 0.015 . . . . . . A 503 VAL HG22 . 34653 1 182 . 1 . 1 22 22 VAL HG23 H 1 0.849 0.015 . . . . . . A 503 VAL HG23 . 34653 1 183 . 1 . 1 22 22 VAL CA C 13 61.659 0.000 . . . . . . A 503 VAL CA . 34653 1 184 . 1 . 1 22 22 VAL CB C 13 31.073 0.000 . . . . . . A 503 VAL CB . 34653 1 185 . 1 . 1 22 22 VAL CG2 C 13 18.377 0.000 . . . . . . A 503 VAL CG2 . 34653 1 186 . 1 . 1 23 23 GLY H H 1 7.931 0.002 . . . . . . A 504 GLY H . 34653 1 187 . 1 . 1 23 23 GLY HA2 H 1 3.891 0.024 . . . . . . A 504 GLY HA2 . 34653 1 188 . 1 . 1 23 23 GLY HA3 H 1 3.713 0.005 . . . . . . A 504 GLY HA3 . 34653 1 189 . 1 . 1 23 23 GLY CA C 13 43.710 0.045 . . . . . . A 504 GLY CA . 34653 1 190 . 1 . 1 24 24 TYR H H 1 7.511 0.009 . . . . . . A 505 TYR H . 34653 1 191 . 1 . 1 24 24 TYR HA H 1 4.498 0.017 . . . . . . A 505 TYR HA . 34653 1 192 . 1 . 1 24 24 TYR HB2 H 1 2.891 0.007 . . . . . . A 505 TYR HB2 . 34653 1 193 . 1 . 1 24 24 TYR HB3 H 1 2.891 0.007 . . . . . . A 505 TYR HB3 . 34653 1 194 . 1 . 1 24 24 TYR HD1 H 1 6.708 0.000 . . . . . . A 505 TYR HD1 . 34653 1 195 . 1 . 1 24 24 TYR HD2 H 1 6.708 0.000 . . . . . . A 505 TYR HD2 . 34653 1 196 . 1 . 1 24 24 TYR HE1 H 1 6.954 0.000 . . . . . . A 505 TYR HE1 . 34653 1 197 . 1 . 1 24 24 TYR HE2 H 1 6.954 0.000 . . . . . . A 505 TYR HE2 . 34653 1 198 . 1 . 1 24 24 TYR CB C 13 37.184 0.000 . . . . . . A 505 TYR CB . 34653 1 199 . 1 . 1 25 25 GLN H H 1 7.696 0.016 . . . . . . A 506 GLN H . 34653 1 200 . 1 . 1 25 25 GLN HA H 1 4.242 0.010 . . . . . . A 506 GLN HA . 34653 1 201 . 1 . 1 25 25 GLN HB2 H 1 2.063 0.010 . . . . . . A 506 GLN HB2 . 34653 1 202 . 1 . 1 25 25 GLN HB3 H 1 1.880 0.009 . . . . . . A 506 GLN HB3 . 34653 1 203 . 1 . 1 25 25 GLN HG2 H 1 2.217 0.019 . . . . . . A 506 GLN HG2 . 34653 1 204 . 1 . 1 25 25 GLN HG3 H 1 2.217 0.019 . . . . . . A 506 GLN HG3 . 34653 1 205 . 1 . 1 25 25 GLN CA C 13 53.784 0.000 . . . . . . A 506 GLN CA . 34653 1 206 . 1 . 1 25 25 GLN CB C 13 27.941 0.074 . . . . . . A 506 GLN CB . 34653 1 207 . 1 . 1 25 25 GLN CG C 13 31.953 0.000 . . . . . . A 506 GLN CG . 34653 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 34653 _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 87 1 60.288 4.138 1 U 1.02E+06 0 e 0 91 94 0 2 19.413 1.065 1 U 3.72E+06 0 e 0 93 96 0 3 57.762 4.244 1 U 6.15E+05 0 e 0 66 68 0 4 62.375 3.783 1 U -1.49E+06 0 e 0 67 69 0 5 62.348 3.696 1 U -3.19E+06 0 e 0 67 70 0 6 62.346 4.271 1 U 3.87E+06 0 e 0 82 86 0 7 49.125 3.582 1 U -1.08E+06 0 e 0 45 50 0 8 48.892 3.492 1 U -1.50E+06 0 e 0 84 89 0 9 29.999 2.141 1 U -1.73E+06 0 e 0 83 87 0 10 30.039 1.812 1 U -1.06E+06 0 e 0 83 88 0 11 55.087 4.159 1 U 8.55E+06 0 e 0 52 56 0 12 40.389 1.557 1 U -1.35E+06 0 e 0 53 57 0 13 22.437 0.85 1 U 2.99E+06 0 e 0 54 58 0 14 21.001 0.774 1 U 2.73E+06 0 e 0 55 59 0 15 55.769 4.166 1 U 1.83E+05 0 e 0 60 63 0 16 32.463 2.318 1 U -7.18E+05 0 e 0 62 63 0 17 27.687 2.008 1 U 8.40E+05 0 e 0 61 64 0 18 61.659 3.987 1 U 1.38E+06 0 e 0 102 105 0 19 31.073 2.018 1 U 1.19E+06 0 e 0 103 106 0 20 18.377 0.867 1 U 4.86E+06 0 e 0 104 107 0 21 18.785 0.861 1 U 8.70E+06 0 e 0 5 8 0 22 31.509 1.994 1 U 1.20E+06 0 e 0 4 7 0 23 61.44 4.068 1 U 1.14E+06 0 e 0 3 6 0 24 43.661 3.861 1 U -1.47E+07 0 e 0 100 101 0 25 37.184 2.893 1 U -1.97E+07 0 e 0 111 112 0 26 32.278 2.247 1 U -3.24E+06 0 e 0 78 81 0 27 27.939 1.967 1 U -2.39E+06 0 e 0 77 79 0 28 27.887 1.75 1 U -2.51E+06 0 e 0 77 80 0 29 53.784 4.244 1 U 1.30E+06 0 e 0 113 116 0 30 31.953 2.217 1 U -3.67E+06 0 e 0 115 117 0 31 27.868 2.068 1 U -2.88E+06 0 e 0 114 117 0 32 28.015 1.881 1 U -1.53E+06 0 e 0 114 118 0 33 43.755 3.708 1 U -1.07E+06 0 e 0 108 110 0 34 37.183 2.968 1 U 4.09E+07 0 e 0 37 38 0 35 37.272 2.817 1 U -2.56E+07 0 e 0 37 39 0 36 37.774 2.971 1 U -7.82E+06 0 e 0 71 72 0 37 25.508 1.904 1 U -1.45E+06 0 e 0 85 90 0 38 51.93 4.533 1 U 1.47E+06 0 e 0 27 29 0 39 37.1 2.618 1 U -1.93E+06 0 e 0 28 30 0 40 29.929 1.765 1 U -4.14E+05 0 e 0 44 49 0 41 25.737 1.83 1 U -3.61E+06 0 e 0 46 51 0 42 62.952 4.246 1 U 5.53E+05 0 e 0 43 47 0 43 41.776 3.772 1 U -6.92E+05 0 e 0 73 74 0 44 56.487 4.532 1 U 1.36E+06 0 e 0 23 25 0 45 43.705 3.81 1 U 2.99E+06 0 e 0 21 22 0 46 38.083 2.991 1 U 7.77E+05 0 e 0 75 76 0 47 38.136 3.022 1 U -1.38E+06 0 e 0 24 26 0 48 37.213 2.76 1 U -6.99E+04 0 e 0 41 42 0 49 26.174 2.743 1 U -6.75E+05 0 e 0 32 34 0 50 26.085 2.639 1 U -8.25E+05 0 e 0 32 35 0 51 30.081 2.207 1 U -6.47E+05 0 e 0 44 48 0 52 31.54 1.772 1 U -1.15E+06 0 e 0 10 15 0 53 31.498 1.692 1 U -1.24E+06 0 e 0 10 16 0 54 27.586 1.627 1 U -2.15E+06 0 e 0 11 19 0 55 23.222 1.402 1 U -6.38E+05 0 e 0 13 17 0 56 23.177 1.355 1 U -1.19E+06 0 e 0 13 18 0 57 40.683 2.918 1 U -1.58E+06 0 e 0 12 20 0 58 55.135 4.27 1 U 9.81E+06 0 e 0 9 14 0 59 37.161 2.959 1 U -5.96E+07 0 e 0 97 98 0 60 37.159 2.919 1 U 3.37E+07 0 e 0 97 99 0 61 41.955 3.839 1 U -1.40E+06 0 e 0 1 2 0 62 43.664 3.908 1 U -7.18E+05 0 e 0 108 109 0 63 68.24 4.128 1 U 9.16E+05 0 e 0 92 95 0 64 57.066 4.301 1 U 6.70E+05 0 e 0 31 33 0 65 56.481 4.577 1 U 5.12E+05 0 e 0 36 40 0 66 4.074 8.055 1 U 2.00E+07 0 e 0 6 8 0 67 4.253 7.968 1 U -2.11E+07 0 e 0 15 20 0 68 3.768 7.931 1 U 2.40E+08 0 e 0 25 24 0 69 4.504 7.666 1 U 3.22E+08 0 e 0 28 29 0 70 4.51 7.963 1 U -2.49E+07 0 e 0 35 36 0 71 4.302 7.668 1 U 1.45E+08 0 e 0 40 43 0 72 4.499 7.757 1 U 3.40E+07 0 e 0 46 49 0 73 4.58 8.017 1 U 1.69E+06 0 e 0 53 54 0 74 4.136 6.779 1 U 2.73E+07 0 e 0 71 72 0 75 4.154 7.976 1 U -1.00E+08 0 e 0 79 80 0 76 4.225 7.818 1 U -1.73E+09 0 e 0 85 88 0 77 4.4 7.668 1 U 7.73E+06 0 e 0 90 91 0 78 3.723 7.767 1 U 2.83E+08 0 e 0 96 97 0 79 4.421 7.498 1 U 1.88E+08 0 e 0 99 100 0 80 4.467 7.483 1 U 1.88E+08 0 e 0 106 109 0 81 4.164 7.422 1 U 7.68E+07 0 e 0 124 126 0 82 4.39 7.597 1 U -5.00E+08 0 e 0 129 132 0 83 3.863 7.776 1 U 2.24E+08 0 e 0 137 136 0 84 3.959 7.473 1 U 7.06E+07 0 e 0 141 143 0 85 3.909 7.929 1 U -3.67E+07 0 e 0 146 148 0 86 4.508 7.514 1 U 1.52E+08 0 e 0 150 151 0 87 4.248 7.709 1 U 1.45E+08 0 e 0 158 161 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 . . 34653 1 2 . . H 1 H . . 14 ppm . . . 4.76 . . 34653 1 stop_ save_