data_34651 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34651 _Entry.Title ; NMR structure of a peptide deriving from SARS-CoV-2 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 2022-07-18 _Entry.Original_release_date 2022-07-18 _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. . . . 34651 2 M. Buonocore M. . . . 34651 3 M. Grimaldi M. . . . 34651 4 A.M. D'Ursi A.M. . . . 34651 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIVIRAL PROTEIN' . 34651 Covid-19 . 34651 'Receptor Binding Domain' . 34651 SARS-CoV-2 . 34651 Spike . 34651 'mimicking peptides' . 34651 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34651 spectral_peak_list 1 34651 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 53 34651 '1H chemical shifts' 140 34651 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' 34651 1 . . 2022-07-21 2021-07-14 original author 'original release' 34651 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7P5G 'BMRB Entry Tracking System' 34651 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34651 _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. . . . 34651 1 2 Angelo Santoro A. . . . 34651 1 3 Manuela Grimaldi M. . . . 34651 1 4 Verdiana Covelli V. . . . 34651 1 5 Mohammad Firoznezhad M. . . . 34651 1 6 Manuela Rodriquez M. . . . 34651 1 7 Matteo Santin M. . . . 34651 1 8 'Anna Maria' D'Ursi A. M. . . 34651 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34651 _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 . . . . . . 34651 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34651 _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 ; GVEGFNCYFPLQSYGFQPTN 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 . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2772.996 _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 34651 1 'Peplomer protein' common 34651 1 'S glycoprotein' common 34651 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 . 34651 1 2 483 VAL . 34651 1 3 484 GLU . 34651 1 4 485 GLY . 34651 1 5 486 PHE . 34651 1 6 487 ASN . 34651 1 7 488 CYS . 34651 1 8 489 TYR . 34651 1 9 490 PHE . 34651 1 10 491 PRO . 34651 1 11 492 LEU . 34651 1 12 493 GLN . 34651 1 13 494 SER . 34651 1 14 495 TYR . 34651 1 15 496 GLY . 34651 1 16 497 PHE . 34651 1 17 498 GLN . 34651 1 18 499 PRO . 34651 1 19 500 THR . 34651 1 20 501 ASN . 34651 1 21 502 GLY . 34651 1 22 503 VAL . 34651 1 23 504 GLY . 34651 1 24 505 TYR . 34651 1 25 506 GLN . 34651 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 34651 1 . VAL 2 2 34651 1 . GLU 3 3 34651 1 . GLY 4 4 34651 1 . PHE 5 5 34651 1 . ASN 6 6 34651 1 . CYS 7 7 34651 1 . TYR 8 8 34651 1 . PHE 9 9 34651 1 . PRO 10 10 34651 1 . LEU 11 11 34651 1 . GLN 12 12 34651 1 . SER 13 13 34651 1 . TYR 14 14 34651 1 . GLY 15 15 34651 1 . PHE 16 16 34651 1 . GLN 17 17 34651 1 . PRO 18 18 34651 1 . THR 19 19 34651 1 . ASN 20 20 34651 1 . GLY 21 21 34651 1 . VAL 22 22 34651 1 . GLY 23 23 34651 1 . TYR 24 24 34651 1 . GLN 25 25 34651 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 34651 _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 . 'Severe acute respiratory syndrome coronavirus 2' '2019-nCoV, SARS-CoV-2' . . Viruses . Betacoronavirus HCoV-SARS SARS-CoV-2 . . . . . . . . . . . . 34651 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 34651 _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' . . . . . . . . . . . . . . . . 34651 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34651 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 2.5 mM SMIMIC-OR, 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-OR 'natural abundance' . . 1 $entity_1 . . 2.5 . . mM . . . . 34651 1 2 Hexafluoroisopropanol 'natural abundance' . . . . . . 50 . . '% v/v' . . . . 34651 1 3 H2O 'natural abundance' . . . . . . 40 . . '% v/v' . . . . 34651 1 4 D2O '[U-100% 2H]' . . . . . . 10 . . '% v/v' . . . . 34651 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 34651 _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' 34651 1 pH 2.5 0.1 pH 34651 1 pressure 1 . atm 34651 1 temperature 298 . K 34651 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34651 _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 . . 34651 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34651 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34651 _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' . . 34651 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34651 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34651 _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 . . 34651 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34651 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 34651 _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 34651 _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 . . . 34651 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 34651 _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 . . . . . . . . . . . . . . . . . 34651 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34651 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34651 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 34651 _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 . . . . . 34651 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34651 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 34651 _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' . . . 34651 1 2 '2D 1H-1H NOESY' . . . 34651 1 3 '2D 1H-13C HSQC' . . . 34651 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 3.831 0.016 . . . . . . A 482 GLY HA2 . 34651 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.831 0.016 . . . . . . A 482 GLY HA3 . 34651 1 3 . 1 . 1 1 1 GLY CA C 13 41.864 0.000 . . . . . . A 482 GLY CA . 34651 1 4 . 1 . 1 2 2 VAL H H 1 8.067 0.009 . . . . . . A 483 VAL H . 34651 1 5 . 1 . 1 2 2 VAL HA H 1 4.032 0.013 . . . . . . A 483 VAL HA . 34651 1 6 . 1 . 1 2 2 VAL HB H 1 1.988 0.008 . . . . . . A 483 VAL HB . 34651 1 7 . 1 . 1 2 2 VAL HG21 H 1 0.832 0.015 . . . . . . A 483 VAL HG21 . 34651 1 8 . 1 . 1 2 2 VAL HG22 H 1 0.832 0.015 . . . . . . A 483 VAL HG22 . 34651 1 9 . 1 . 1 2 2 VAL HG23 H 1 0.832 0.015 . . . . . . A 483 VAL HG23 . 34651 1 10 . 1 . 1 2 2 VAL CA C 13 61.295 0.000 . . . . . . A 483 VAL CA . 34651 1 11 . 1 . 1 2 2 VAL CB C 13 30.896 0.000 . . . . . . A 483 VAL CB . 34651 1 12 . 1 . 1 2 2 VAL CG2 C 13 18.710 0.000 . . . . . . A 483 VAL CG2 . 34651 1 13 . 1 . 1 3 3 GLU H H 1 8.075 0.011 . . . . . . A 484 GLU H . 34651 1 14 . 1 . 1 3 3 GLU HA H 1 4.317 0.009 . . . . . . A 484 GLU HA . 34651 1 15 . 1 . 1 3 3 GLU HB2 H 1 2.014 0.009 . . . . . . A 484 GLU HB2 . 34651 1 16 . 1 . 1 3 3 GLU HB3 H 1 1.889 0.008 . . . . . . A 484 GLU HB3 . 34651 1 17 . 1 . 1 3 3 GLU HG2 H 1 2.362 0.004 . . . . . . A 484 GLU HG2 . 34651 1 18 . 1 . 1 3 3 GLU HG3 H 1 2.362 0.004 . . . . . . A 484 GLU HG3 . 34651 1 19 . 1 . 1 3 3 GLU CA C 13 54.376 0.000 . . . . . . A 484 GLU CA . 34651 1 20 . 1 . 1 3 3 GLU CB C 13 27.324 0.018 . . . . . . A 484 GLU CB . 34651 1 21 . 1 . 1 3 3 GLU CG C 13 30.750 0.000 . . . . . . A 484 GLU CG . 34651 1 22 . 1 . 1 4 4 GLY H H 1 7.951 0.009 . . . . . . A 485 GLY H . 34651 1 23 . 1 . 1 4 4 GLY HA2 H 1 3.794 0.006 . . . . . . A 485 GLY HA2 . 34651 1 24 . 1 . 1 4 4 GLY HA3 H 1 3.794 0.006 . . . . . . A 485 GLY HA3 . 34651 1 25 . 1 . 1 4 4 GLY CA C 13 43.639 0.000 . . . . . . A 485 GLY CA . 34651 1 26 . 1 . 1 5 5 PHE H H 1 7.636 0.009 . . . . . . A 486 PHE H . 34651 1 27 . 1 . 1 5 5 PHE HA H 1 4.468 0.031 . . . . . . A 486 PHE HA . 34651 1 28 . 1 . 1 5 5 PHE HB2 H 1 2.985 0.015 . . . . . . A 486 PHE HB2 . 34651 1 29 . 1 . 1 5 5 PHE HB3 H 1 2.985 0.015 . . . . . . A 486 PHE HB3 . 34651 1 30 . 1 . 1 5 5 PHE HD1 H 1 7.093 0.000 . . . . . . A 486 PHE HD1 . 34651 1 31 . 1 . 1 5 5 PHE HD2 H 1 7.093 0.000 . . . . . . A 486 PHE HD2 . 34651 1 32 . 1 . 1 5 5 PHE HE1 H 1 7.182 0.000 . . . . . . A 486 PHE HE1 . 34651 1 33 . 1 . 1 5 5 PHE HE2 H 1 7.182 0.000 . . . . . . A 486 PHE HE2 . 34651 1 34 . 1 . 1 5 5 PHE CA C 13 54.978 0.000 . . . . . . A 486 PHE CA . 34651 1 35 . 1 . 1 5 5 PHE CB C 13 37.790 0.000 . . . . . . A 486 PHE CB . 34651 1 36 . 1 . 1 6 6 ASN H H 1 7.899 0.010 . . . . . . A 487 ASN H . 34651 1 37 . 1 . 1 6 6 ASN HA H 1 4.498 0.009 . . . . . . A 487 ASN HA . 34651 1 38 . 1 . 1 6 6 ASN HB2 H 1 2.619 0.004 . . . . . . A 487 ASN HB2 . 34651 1 39 . 1 . 1 6 6 ASN HB3 H 1 2.619 0.004 . . . . . . A 487 ASN HB3 . 34651 1 40 . 1 . 1 6 6 ASN CA C 13 51.929 0.000 . . . . . . A 487 ASN CA . 34651 1 41 . 1 . 1 6 6 ASN CB C 13 37.028 0.000 . . . . . . A 487 ASN CB . 34651 1 42 . 1 . 1 7 7 CYS H H 1 7.642 0.005 . . . . . . A 488 CYS H . 34651 1 43 . 1 . 1 7 7 CYS HA H 1 4.269 0.002 . . . . . . A 488 CYS HA . 34651 1 44 . 1 . 1 7 7 CYS HB2 H 1 2.735 0.005 . . . . . . A 488 CYS HB2 . 34651 1 45 . 1 . 1 7 7 CYS HB3 H 1 2.629 0.008 . . . . . . A 488 CYS HB3 . 34651 1 46 . 1 . 1 7 7 CYS CA C 13 56.954 0.000 . . . . . . A 488 CYS CA . 34651 1 47 . 1 . 1 7 7 CYS CB C 13 25.961 0.011 . . . . . . A 488 CYS CB . 34651 1 48 . 1 . 1 8 8 TYR H H 1 7.709 0.006 . . . . . . A 489 TYR H . 34651 1 49 . 1 . 1 8 8 TYR HA H 1 4.483 0.005 . . . . . . A 489 TYR HA . 34651 1 50 . 1 . 1 8 8 TYR HB2 H 1 2.957 0.006 . . . . . . A 489 TYR HB2 . 34651 1 51 . 1 . 1 8 8 TYR HB3 H 1 2.805 0.011 . . . . . . A 489 TYR HB3 . 34651 1 52 . 1 . 1 8 8 TYR HD1 H 1 6.722 0.007 . . . . . . A 489 TYR HD1 . 34651 1 53 . 1 . 1 8 8 TYR HD2 H 1 6.722 0.007 . . . . . . A 489 TYR HD2 . 34651 1 54 . 1 . 1 8 8 TYR HE1 H 1 6.970 0.003 . . . . . . A 489 TYR HE1 . 34651 1 55 . 1 . 1 8 8 TYR HE2 H 1 6.970 0.003 . . . . . . A 489 TYR HE2 . 34651 1 56 . 1 . 1 8 8 TYR CA C 13 56.268 0.000 . . . . . . A 489 TYR CA . 34651 1 57 . 1 . 1 8 8 TYR CB C 13 37.120 0.014 . . . . . . A 489 TYR CB . 34651 1 58 . 1 . 1 9 9 PHE H H 1 8.026 0.003 . . . . . . A 490 PHE H . 34651 1 59 . 1 . 1 9 9 PHE HA H 1 4.627 0.009 . . . . . . A 490 PHE HA . 34651 1 60 . 1 . 1 9 9 PHE HB2 H 1 2.752 0.007 . . . . . . A 490 PHE HB2 . 34651 1 61 . 1 . 1 9 9 PHE HB3 H 1 2.752 0.007 . . . . . . A 490 PHE HB3 . 34651 1 62 . 1 . 1 9 9 PHE CB C 13 37.044 0.000 . . . . . . A 490 PHE CB . 34651 1 63 . 1 . 1 10 10 PRO HA H 1 4.196 0.007 . . . . . . A 491 PRO HA . 34651 1 64 . 1 . 1 10 10 PRO HB2 H 1 2.162 0.016 . . . . . . A 491 PRO HB2 . 34651 1 65 . 1 . 1 10 10 PRO HB3 H 1 1.749 0.015 . . . . . . A 491 PRO HB3 . 34651 1 66 . 1 . 1 10 10 PRO HG2 H 1 1.816 0.006 . . . . . . A 491 PRO HG2 . 34651 1 67 . 1 . 1 10 10 PRO HG3 H 1 1.816 0.006 . . . . . . A 491 PRO HG3 . 34651 1 68 . 1 . 1 10 10 PRO HD2 H 1 3.577 0.001 . . . . . . A 491 PRO HD2 . 34651 1 69 . 1 . 1 10 10 PRO HD3 H 1 3.188 0.002 . . . . . . A 491 PRO HD3 . 34651 1 70 . 1 . 1 10 10 PRO CA C 13 63.150 0.000 . . . . . . A 491 PRO CA . 34651 1 71 . 1 . 1 10 10 PRO CB C 13 29.779 0.106 . . . . . . A 491 PRO CB . 34651 1 72 . 1 . 1 10 10 PRO CG C 13 25.523 0.000 . . . . . . A 491 PRO CG . 34651 1 73 . 1 . 1 10 10 PRO CD C 13 48.912 0.000 . . . . . . A 491 PRO CD . 34651 1 74 . 1 . 1 11 11 LEU H H 1 6.787 0.010 . . . . . . A 492 LEU H . 34651 1 75 . 1 . 1 11 11 LEU HA H 1 4.130 0.010 . . . . . . A 492 LEU HA . 34651 1 76 . 1 . 1 11 11 LEU HB2 H 1 1.522 0.011 . . . . . . A 492 LEU HB2 . 34651 1 77 . 1 . 1 11 11 LEU HB3 H 1 1.522 0.011 . . . . . . A 492 LEU HB3 . 34651 1 78 . 1 . 1 11 11 LEU HD11 H 1 0.828 0.006 . . . . . . A 492 LEU HD11 . 34651 1 79 . 1 . 1 11 11 LEU HD12 H 1 0.828 0.006 . . . . . . A 492 LEU HD12 . 34651 1 80 . 1 . 1 11 11 LEU HD13 H 1 0.828 0.006 . . . . . . A 492 LEU HD13 . 34651 1 81 . 1 . 1 11 11 LEU HD21 H 1 0.750 0.008 . . . . . . A 492 LEU HD21 . 34651 1 82 . 1 . 1 11 11 LEU HD22 H 1 0.750 0.008 . . . . . . A 492 LEU HD22 . 34651 1 83 . 1 . 1 11 11 LEU HD23 H 1 0.750 0.008 . . . . . . A 492 LEU HD23 . 34651 1 84 . 1 . 1 11 11 LEU CA C 13 54.847 0.000 . . . . . . A 492 LEU CA . 34651 1 85 . 1 . 1 11 11 LEU CB C 13 40.239 0.000 . . . . . . A 492 LEU CB . 34651 1 86 . 1 . 1 11 11 LEU CD1 C 13 22.265 0.000 . . . . . . A 492 LEU CD1 . 34651 1 87 . 1 . 1 11 11 LEU CD2 C 13 20.802 0.000 . . . . . . A 492 LEU CD2 . 34651 1 88 . 1 . 1 12 12 GLN H H 1 7.950 0.006 . . . . . . A 493 GLN H . 34651 1 89 . 1 . 1 12 12 GLN HA H 1 4.130 0.009 . . . . . . A 493 GLN HA . 34651 1 90 . 1 . 1 12 12 GLN HB2 H 1 2.019 0.005 . . . . . . A 493 GLN HB2 . 34651 1 91 . 1 . 1 12 12 GLN HB3 H 1 2.019 0.005 . . . . . . A 493 GLN HB3 . 34651 1 92 . 1 . 1 12 12 GLN HG2 H 1 2.276 0.006 . . . . . . A 493 GLN HG2 . 34651 1 93 . 1 . 1 12 12 GLN HG3 H 1 2.276 0.006 . . . . . . A 493 GLN HG3 . 34651 1 94 . 1 . 1 12 12 GLN CA C 13 55.632 0.000 . . . . . . A 493 GLN CA . 34651 1 95 . 1 . 1 12 12 GLN CB C 13 27.221 0.000 . . . . . . A 493 GLN CB . 34651 1 96 . 1 . 1 12 12 GLN CG C 13 32.250 0.000 . . . . . . A 493 GLN CG . 34651 1 97 . 1 . 1 13 13 SER H H 1 7.797 0.007 . . . . . . A 494 SER H . 34651 1 98 . 1 . 1 13 13 SER HA H 1 4.230 0.011 . . . . . . A 494 SER HA . 34651 1 99 . 1 . 1 13 13 SER HB2 H 1 3.765 0.004 . . . . . . A 494 SER HB2 . 34651 1 100 . 1 . 1 13 13 SER HB3 H 1 3.653 0.008 . . . . . . A 494 SER HB3 . 34651 1 101 . 1 . 1 13 13 SER CA C 13 57.619 0.000 . . . . . . A 494 SER CA . 34651 1 102 . 1 . 1 13 13 SER CB C 13 62.120 0.012 . . . . . . A 494 SER CB . 34651 1 103 . 1 . 1 14 14 TYR H H 1 7.634 0.010 . . . . . . A 495 TYR H . 34651 1 104 . 1 . 1 14 14 TYR HA H 1 4.414 0.007 . . . . . . A 495 TYR HA . 34651 1 105 . 1 . 1 14 14 TYR HB2 H 1 2.920 0.007 . . . . . . A 495 TYR HB2 . 34651 1 106 . 1 . 1 14 14 TYR HB3 H 1 2.920 0.007 . . . . . . A 495 TYR HB3 . 34651 1 107 . 1 . 1 14 14 TYR HD1 H 1 6.723 0.000 . . . . . . A 495 TYR HD1 . 34651 1 108 . 1 . 1 14 14 TYR HD2 H 1 6.723 0.000 . . . . . . A 495 TYR HD2 . 34651 1 109 . 1 . 1 14 14 TYR HE1 H 1 6.970 0.000 . . . . . . A 495 TYR HE1 . 34651 1 110 . 1 . 1 14 14 TYR HE2 H 1 6.970 0.000 . . . . . . A 495 TYR HE2 . 34651 1 111 . 1 . 1 14 14 TYR CB C 13 37.207 0.000 . . . . . . A 495 TYR CB . 34651 1 112 . 1 . 1 15 15 GLY H H 1 7.775 0.013 . . . . . . A 496 GLY H . 34651 1 113 . 1 . 1 15 15 GLY HA2 H 1 3.728 0.007 . . . . . . A 496 GLY HA2 . 34651 1 114 . 1 . 1 15 15 GLY HA3 H 1 3.728 0.007 . . . . . . A 496 GLY HA3 . 34651 1 115 . 1 . 1 15 15 GLY CA C 13 41.676 0.000 . . . . . . A 496 GLY CA . 34651 1 116 . 1 . 1 16 16 PHE H H 1 7.514 0.040 . . . . . . A 497 PHE H . 34651 1 117 . 1 . 1 16 16 PHE HA H 1 4.497 0.013 . . . . . . A 497 PHE HA . 34651 1 118 . 1 . 1 16 16 PHE HB2 H 1 2.969 0.016 . . . . . . A 497 PHE HB2 . 34651 1 119 . 1 . 1 16 16 PHE HB3 H 1 2.969 0.016 . . . . . . A 497 PHE HB3 . 34651 1 120 . 1 . 1 16 16 PHE HD1 H 1 7.099 0.000 . . . . . . A 497 PHE HD1 . 34651 1 121 . 1 . 1 16 16 PHE HD2 H 1 7.099 0.000 . . . . . . A 497 PHE HD2 . 34651 1 122 . 1 . 1 16 16 PHE HE1 H 1 7.181 0.000 . . . . . . A 497 PHE HE1 . 34651 1 123 . 1 . 1 16 16 PHE HE2 H 1 7.181 0.000 . . . . . . A 497 PHE HE2 . 34651 1 124 . 1 . 1 16 16 PHE CA C 13 56.367 0.000 . . . . . . A 497 PHE CA . 34651 1 125 . 1 . 1 16 16 PHE CB C 13 37.625 0.000 . . . . . . A 497 PHE CB . 34651 1 126 . 1 . 1 17 17 GLN H H 1 7.618 0.039 . . . . . . A 498 GLN H . 34651 1 127 . 1 . 1 17 17 GLN HA H 1 4.519 0.001 . . . . . . A 498 GLN HA . 34651 1 128 . 1 . 1 17 17 GLN HB2 H 1 1.973 0.004 . . . . . . A 498 GLN HB2 . 34651 1 129 . 1 . 1 17 17 GLN HB3 H 1 1.834 0.007 . . . . . . A 498 GLN HB3 . 34651 1 130 . 1 . 1 17 17 GLN HG2 H 1 2.229 0.009 . . . . . . A 498 GLN HG2 . 34651 1 131 . 1 . 1 17 17 GLN HG3 H 1 2.229 0.009 . . . . . . A 498 GLN HG3 . 34651 1 132 . 1 . 1 17 17 GLN CB C 13 27.805 0.003 . . . . . . A 498 GLN CB . 34651 1 133 . 1 . 1 17 17 GLN CG C 13 31.735 0.000 . . . . . . A 498 GLN CG . 34651 1 134 . 1 . 1 18 18 PRO HA H 1 4.262 0.008 . . . . . . A 499 PRO HA . 34651 1 135 . 1 . 1 18 18 PRO HB2 H 1 2.150 0.010 . . . . . . A 499 PRO HB2 . 34651 1 136 . 1 . 1 18 18 PRO HB3 H 1 1.893 0.007 . . . . . . A 499 PRO HB3 . 34651 1 137 . 1 . 1 18 18 PRO HG2 H 1 1.850 0.026 . . . . . . A 499 PRO HG2 . 34651 1 138 . 1 . 1 18 18 PRO HG3 H 1 1.850 0.026 . . . . . . A 499 PRO HG3 . 34651 1 139 . 1 . 1 18 18 PRO HD2 H 1 3.519 0.023 . . . . . . A 499 PRO HD2 . 34651 1 140 . 1 . 1 18 18 PRO HD3 H 1 3.464 0.008 . . . . . . A 499 PRO HD3 . 34651 1 141 . 1 . 1 18 18 PRO CA C 13 62.286 0.000 . . . . . . A 499 PRO CA . 34651 1 142 . 1 . 1 18 18 PRO CB C 13 29.805 0.017 . . . . . . A 499 PRO CB . 34651 1 143 . 1 . 1 18 18 PRO CG C 13 25.362 0.000 . . . . . . A 499 PRO CG . 34651 1 144 . 1 . 1 18 18 PRO CD C 13 48.782 0.024 . . . . . . A 499 PRO CD . 34651 1 145 . 1 . 1 19 19 THR H H 1 7.451 0.003 . . . . . . A 500 THR H . 34651 1 146 . 1 . 1 19 19 THR HA H 1 4.204 0.002 . . . . . . A 500 THR HA . 34651 1 147 . 1 . 1 19 19 THR HB H 1 4.254 0.008 . . . . . . A 500 THR HB . 34651 1 148 . 1 . 1 19 19 THR HG21 H 1 1.087 0.004 . . . . . . A 500 THR HG21 . 34651 1 149 . 1 . 1 19 19 THR HG22 H 1 1.087 0.004 . . . . . . A 500 THR HG22 . 34651 1 150 . 1 . 1 19 19 THR HG23 H 1 1.087 0.004 . . . . . . A 500 THR HG23 . 34651 1 151 . 1 . 1 19 19 THR CA C 13 60.060 0.000 . . . . . . A 500 THR CA . 34651 1 152 . 1 . 1 19 19 THR CG2 C 13 19.212 0.000 . . . . . . A 500 THR CG2 . 34651 1 153 . 1 . 1 20 20 ASN H H 1 7.951 0.006 . . . . . . A 501 ASN H . 34651 1 154 . 1 . 1 20 20 ASN HA H 1 4.619 0.008 . . . . . . A 501 ASN HA . 34651 1 155 . 1 . 1 20 20 ASN HB2 H 1 2.724 0.008 . . . . . . A 501 ASN HB2 . 34651 1 156 . 1 . 1 20 20 ASN HB3 H 1 2.724 0.008 . . . . . . A 501 ASN HB3 . 34651 1 157 . 1 . 1 20 20 ASN CA C 13 51.908 0.000 . . . . . . A 501 ASN CA . 34651 1 158 . 1 . 1 20 20 ASN CB C 13 37.088 0.000 . . . . . . A 501 ASN CB . 34651 1 159 . 1 . 1 21 21 GLY H H 1 8.025 0.003 . . . . . . A 502 GLY H . 34651 1 160 . 1 . 1 21 21 GLY HA2 H 1 3.883 0.011 . . . . . . A 502 GLY HA2 . 34651 1 161 . 1 . 1 21 21 GLY HA3 H 1 3.883 0.011 . . . . . . A 502 GLY HA3 . 34651 1 162 . 1 . 1 21 21 GLY CA C 13 43.691 0.000 . . . . . . A 502 GLY CA . 34651 1 163 . 1 . 1 22 22 VAL H H 1 7.530 0.004 . . . . . . A 503 VAL H . 34651 1 164 . 1 . 1 22 22 VAL HA H 1 3.963 0.003 . . . . . . A 503 VAL HA . 34651 1 165 . 1 . 1 22 22 VAL HB H 1 1.995 0.010 . . . . . . A 503 VAL HB . 34651 1 166 . 1 . 1 22 22 VAL HG21 H 1 0.833 0.008 . . . . . . A 503 VAL HG21 . 34651 1 167 . 1 . 1 22 22 VAL HG22 H 1 0.833 0.008 . . . . . . A 503 VAL HG22 . 34651 1 168 . 1 . 1 22 22 VAL HG23 H 1 0.833 0.008 . . . . . . A 503 VAL HG23 . 34651 1 169 . 1 . 1 22 22 VAL CA C 13 61.452 0.000 . . . . . . A 503 VAL CA . 34651 1 170 . 1 . 1 22 22 VAL CB C 13 30.997 0.000 . . . . . . A 503 VAL CB . 34651 1 171 . 1 . 1 22 22 VAL CG2 C 13 18.441 0.000 . . . . . . A 503 VAL CG2 . 34651 1 172 . 1 . 1 23 23 GLY H H 1 7.943 0.008 . . . . . . A 504 GLY H . 34651 1 173 . 1 . 1 23 23 GLY HA2 H 1 3.856 0.047 . . . . . . A 504 GLY HA2 . 34651 1 174 . 1 . 1 23 23 GLY HA3 H 1 3.680 0.008 . . . . . . A 504 GLY HA3 . 34651 1 175 . 1 . 1 23 23 GLY CA C 13 43.512 0.028 . . . . . . A 504 GLY CA . 34651 1 176 . 1 . 1 24 24 TYR H H 1 7.512 0.010 . . . . . . A 505 TYR H . 34651 1 177 . 1 . 1 24 24 TYR HA H 1 4.443 0.009 . . . . . . A 505 TYR HA . 34651 1 178 . 1 . 1 24 24 TYR HB2 H 1 2.892 0.030 . . . . . . A 505 TYR HB2 . 34651 1 179 . 1 . 1 24 24 TYR HB3 H 1 2.892 0.030 . . . . . . A 505 TYR HB3 . 34651 1 180 . 1 . 1 24 24 TYR HD1 H 1 6.725 0.000 . . . . . . A 505 TYR HD1 . 34651 1 181 . 1 . 1 24 24 TYR HD2 H 1 6.725 0.000 . . . . . . A 505 TYR HD2 . 34651 1 182 . 1 . 1 24 24 TYR HE1 H 1 6.969 0.000 . . . . . . A 505 TYR HE1 . 34651 1 183 . 1 . 1 24 24 TYR HE2 H 1 6.969 0.000 . . . . . . A 505 TYR HE2 . 34651 1 184 . 1 . 1 24 24 TYR CB C 13 37.161 0.000 . . . . . . A 505 TYR CB . 34651 1 185 . 1 . 1 25 25 GLN H H 1 7.771 0.008 . . . . . . A 506 GLN H . 34651 1 186 . 1 . 1 25 25 GLN HA H 1 4.268 0.009 . . . . . . A 506 GLN HA . 34651 1 187 . 1 . 1 25 25 GLN HB2 H 1 2.028 0.014 . . . . . . A 506 GLN HB2 . 34651 1 188 . 1 . 1 25 25 GLN HB3 H 1 1.874 0.009 . . . . . . A 506 GLN HB3 . 34651 1 189 . 1 . 1 25 25 GLN HG2 H 1 2.205 0.009 . . . . . . A 506 GLN HG2 . 34651 1 190 . 1 . 1 25 25 GLN HG3 H 1 2.205 0.009 . . . . . . A 506 GLN HG3 . 34651 1 191 . 1 . 1 25 25 GLN CA C 13 53.230 0.000 . . . . . . A 506 GLN CA . 34651 1 192 . 1 . 1 25 25 GLN CB C 13 27.590 0.028 . . . . . . A 506 GLN CB . 34651 1 193 . 1 . 1 25 25 GLN CG C 13 31.978 0.000 . . . . . . A 506 GLN CG . 34651 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 34651 _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 3 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC' _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 89 1 60.06 4.2 1 U 6.82E+06 0 e 0 117 119 0 2 19.212 1.085 1 U 1.44E+07 0 e 0 118 122 0 3 57.619 4.209 1 U 7.74E+05 0 e 0 78 80 0 4 62.109 3.761 1 U -2.75E+06 0 e 0 79 81 0 5 62.132 3.651 1 U -3.12E+06 0 e 0 79 82 0 6 62.286 4.264 1 U 5.20E+06 0 e 0 107 111 0 7 48.806 3.513 1 U -9.08E+06 0 e 0 109 114 0 8 48.758 3.456 1 U -5.99E+05 0 e 0 109 115 0 9 29.788 2.155 1 U -5.61E+06 0 e 0 108 112 0 10 29.822 1.879 1 U -4.06E+06 0 e 0 108 113 0 11 54.847 4.118 1 U 2.44E+06 0 e 0 62 66 0 12 40.239 1.53 1 U -4.76E+06 0 e 0 63 68 0 13 22.265 0.821 1 U 1.04E+07 0 e 0 64 69 0 14 20.802 0.745 1 U 9.50E+06 0 e 0 65 70 0 15 55.632 4.119 1 U 2.48E+06 0 e 0 71 74 0 16 32.25 2.278 1 U -5.28E+06 0 e 0 73 77 0 17 27.221 2.012 1 U -1.74E+07 0 e 0 72 76 0 18 51.908 4.616 1 U 4.93E+06 0 e 0 123 125 0 19 37.088 2.724 1 U -9.77E+06 0 e 0 124 127 0 20 54.376 4.308 1 U 2.56E+06 0 e 0 10 13 0 21 30.75 2.364 1 U -4.72E+06 0 e 0 12 17 0 22 27.342 2.021 1 U 1.37E+07 0 e 0 11 14 0 23 27.306 1.875 1 U -6.61E+06 0 e 0 11 15 0 24 61.452 3.968 1 U 6.24E+06 0 e 0 131 134 0 25 30.997 1.985 1 U 7.14E+06 0 e 0 132 135 0 26 18.441 0.829 1 U 4.23E+07 0 e 0 133 137 0 27 18.71 0.813 1 U 5.77E+06 0 e 0 5 9 0 28 30.896 1.99 1 U 1.37E+06 0 e 0 4 7 0 29 61.295 4.027 1 U 3.21E+06 0 e 0 3 6 0 30 43.691 3.898 1 U -1.32E+06 0 e 0 128 130 0 31 37.161 2.864 1 U -9.05E+07 0 e 0 142 145 0 32 31.735 2.216 1 U -1.57E+07 0 e 0 101 106 0 33 27.808 1.97 1 U -4.91E+06 0 e 0 100 103 0 34 27.802 1.827 1 U -5.92E+06 0 e 0 100 104 0 35 53.23 4.251 1 U 6.81E+06 0 e 0 148 151 0 36 31.978 2.195 1 U -5.22E+06 0 e 0 150 155 0 37 27.618 2.055 1 U -8.64E+06 0 e 0 149 152 0 38 27.561 1.862 1 U -1.33E+06 0 e 0 149 153 0 39 43.484 3.692 1 U -9.30E+06 0 e 0 138 140 0 40 37.134 2.968 1 U 318 0 e 0 40 42 0 41 37.106 2.812 1 U -1.33E+08 0 e 0 40 43 0 42 37.207 2.918 1 U 4.31E+07 0 e 0 84 87 0 43 25.362 1.895 1 U -9.33E+06 0 e 0 110 116 0 44 51.929 4.508 1 U 5.03E+06 0 e 0 28 30 0 45 37.028 2.616 1 U -4.34E+05 0 e 0 29 32 0 46 48.912 3.551 1 U 9.11E+04 0 e 0 53 60 0 47 29.673 1.726 1 U -2.42E+06 0 e 0 52 57 0 48 25.523 1.809 1 U -3.50E+06 0 e 0 54 61 0 49 63.15 4.205 1 U 2.25E+06 0 e 0 51 55 0 50 41.676 3.738 1 U -3.61E+06 0 e 0 90 91 0 51 43.639 3.787 1 U -8.56E+06 0 e 0 18 20 0 52 37.625 2.938 1 U -1.23E+07 0 e 0 94 97 0 53 37.79 2.993 1 U -4.77E+06 0 e 0 22 25 0 54 37.044 2.756 1 U 5.96E+07 0 e 0 47 50 0 55 25.972 2.739 1 U -4.37E+05 0 e 0 34 36 0 56 25.95 2.629 1 U -1.78E+06 0 e 0 34 37 0 57 29.886 2.137 1 U -1.01E+06 0 e 0 52 56 0 58 41.864 3.847 1 U -8.07E+06 0 e 0 1 2 0 59 43.54 3.881 1 U -9.82E+06 0 e 0 138 139 0 60 56.954 4.269 1 U 2.90E+07 0 e 0 33 35 0 61 54.978 4.528 1 U 8.74E+05 0 e 0 21 23 0 62 56.268 4.48 1 U -2.05E+06 0 e 0 39 41 0 63 56.367 4.48 1 U 6.49E+06 0 e 0 93 95 0 64 4.206 7.449 1 U 2.33E+07 0 e 0 119 121 0 65 4.229 7.774 1 U -1.04E+09 0 e 0 80 83 0 66 4.139 6.779 1 U 2.28E+07 0 e 0 66 67 0 67 4.125 7.951 1 U 2.21E+09 0 e 0 74 75 0 68 4.621 7.94 1 U -9.28E+06 0 e 0 125 126 0 69 4.309 8.076 1 U 2.66E+06 0 e 0 13 16 0 70 3.967 7.536 1 U 1.24E+06 0 e 0 134 136 0 71 4.036 8.065 1 U 1.93E+07 0 e 0 2 8 0 72 3.868 8.033 1 U 5.78E+07 0 e 0 130 129 0 73 4.463 7.501 1 U 4.06E+07 0 e 0 143 144 0 74 4.519 7.623 1 U -1.46E+06 0 e 0 102 105 0 75 4.282 7.77 1 U 7.76E+07 0 e 0 151 154 0 76 3.738 7.944 1 U 1.14E+08 0 e 0 139 141 0 77 4.49 7.627 1 U 1.69E+08 0 e 0 85 86 0 78 4.492 7.716 1 U -2.00E+07 0 e 0 41 44 0 79 4.273 7.639 1 U -1.08E+09 0 e 0 30 31 0 80 3.689 7.929 1 U -7.37E+06 0 e 0 91 92 0 81 4.543 7.822 1 U 2.89E+08 0 e 0 23 24 0 82 3.796 7.946 1 U -3.69E+08 0 e 0 20 19 0 83 4.509 7.899 1 U 5.65E+05 0 e 0 95 96 0 84 4.621 8.017 1 U -6.64E+06 0 e 0 48 49 0 85 4.444 7.903 1 U 3.53E+06 0 e 0 35 38 0 86 7.790 7.761 1 U 9.99E+08 0 e 0 83 92 0 87 7.970 7.526 1 U 7.97e+07 0 e 0 75 86 0 88 7.654 7.508 1 U 1.5e+08 0 e 0 86 96 0 89 7.782 7.635 1 U 2.11e+08 0 e 0 92 105 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 . . 34651 1 2 . . H 1 H . . 14 ppm . . . 4.76 . . 34651 1 stop_ save_