data_30476 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30476 _Entry.Title ; Solution structure of the cyclic tetrapeptide, PYPV ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-06-08 _Entry.Accession_date 2018-06-08 _Entry.Last_release_date 2018-06-18 _Entry.Original_release_date 2018-06-18 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30476 stop_ 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. Shekhtman A. . . . 30476 2 L. Breindel L. . . . 30476 3 Q. Zhang Q. . . . 30476 4 H. Chen H. . . . 30476 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Inhibitor . 30476 'PROTEIN BINDING' . 30476 Tyrosinase . 30476 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30476 spectral_peak_list 1 30476 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 16 30476 '1H chemical shifts' 30 30476 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 1 . . 2019-06-07 . original BMRB . 30476 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6DNY . 30476 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30476 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Solution structure of the cyclic tetrapeptide, PYPV. ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 . _Citation.Page_last . _Citation.Year . _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 A. Shekhtman A. . . . 30476 1 2 L. Breindel L. . . . 30476 1 3 Q. Zhang Q. . . . 30476 1 4 H. Chen H. . . . 30476 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30476 _Assembly.ID 1 _Assembly.Name 'Cyclic tetrapeptide PYPV' _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 entity_1 1 $entity_1 A A yes . . . . . . 30476 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30476 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Cyclic tetrapeptide PYPV' _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 ; PYPV ; _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 4 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _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 474.549 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . PRO . 30476 1 2 . TYR . 30476 1 3 . PRO . 30476 1 4 . VAL . 30476 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 . PRO 1 1 30476 1 . TYR 2 2 30476 1 . PRO 3 3 30476 1 . VAL 4 4 30476 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 30476 _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 . 1587 organism . 'Lactobacillus helveticus' 'Lactobacillus helveticus' . . Bacteria . Lactobacillus helveticus . . . . . . . . . . . . . 30476 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 30476 _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' . . . . . . . . . . . . . . . . 30476 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30476 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM NA cyclo(-L-Pro-L-Tyr-L-Pro-L-Val-), deuterated DMSO' _Sample.Aggregate_sample_number . _Sample.Solvent_system 'deuterated DMSO' _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 cyclo(-L-Pro-L-Tyr-L-Pro-L-Val-) 'natural abundance' . . 1 $entity_1 . . 1 . . mM 0.1 . . . 30476 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 30476 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 0.2 'Not defined' 30476 1 pH 7.0 0.1 pH* 30476 1 pressure 1 0.01 bar 30476 1 temperature 293 0.1 K 30476 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30476 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version 3.96 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert P.' . . 30476 1 'Guntert, Mumenthaler and Wuthrich' . . 30476 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30476 1 'structure calculation' 30476 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30476 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 30476 2 'Keller, Wuthrich' . . 30476 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30476 2 'peak picking' 30476 2 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 30476 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 30476 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'Avance III' . 600 . . . 30476 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 30476 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30476 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30476 1 3 '2D 1H-1H ROESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30476 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30476 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 30476 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.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 0.25144953 . . . . . 30476 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30476 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 30476 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $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' . . . 30476 1 2 '2D 1H-1H NOESY' . . . 30476 1 3 '2D 1H-1H ROESY' . . . 30476 1 4 '2D 1H-13C HSQC' . . . 30476 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 PRO HA H 1 4.047 0.020 . 1 . . . . A 1 PRO HA . 30476 1 2 . 1 1 1 1 PRO HB2 H 1 1.803 0.020 . 2 . . . . A 1 PRO HB2 . 30476 1 3 . 1 1 1 1 PRO HB3 H 1 1.632 0.020 . 2 . . . . A 1 PRO HB3 . 30476 1 4 . 1 1 1 1 PRO HG2 H 1 1.637 0.020 . 2 . . . . A 1 PRO HG2 . 30476 1 5 . 1 1 1 1 PRO HG3 H 1 1.248 0.020 . 2 . . . . A 1 PRO HG3 . 30476 1 6 . 1 1 1 1 PRO HD2 H 1 3.429 0.020 . 2 . . . . A 1 PRO HD2 . 30476 1 7 . 1 1 1 1 PRO HD3 H 1 3.103 0.020 . 2 . . . . A 1 PRO HD3 . 30476 1 8 . 1 1 1 1 PRO CA C 13 61.379 0.3 . 1 . . . . A 1 PRO CA . 30476 1 9 . 1 1 1 1 PRO CB C 13 31.287 0.3 . 1 . . . . A 1 PRO CB . 30476 1 10 . 1 1 1 1 PRO CG C 13 21.210 0.3 . 1 . . . . A 1 PRO CG . 30476 1 11 . 1 1 1 1 PRO CD C 13 46.669 0.3 . 1 . . . . A 1 PRO CD . 30476 1 12 . 1 1 2 2 TYR H H 1 7.988 0.020 . 1 . . . . A 2 TYR H . 30476 1 13 . 1 1 2 2 TYR HA H 1 4.863 0.020 . 1 . . . . A 2 TYR HA . 30476 1 14 . 1 1 2 2 TYR HB2 H 1 3.009 0.020 . 2 . . . . A 2 TYR HB2 . 30476 1 15 . 1 1 2 2 TYR HB3 H 1 2.537 0.020 . 2 . . . . A 2 TYR HB3 . 30476 1 16 . 1 1 2 2 TYR HD1 H 1 6.950 0.020 . 1 . . . . A 2 TYR HD1 . 30476 1 17 . 1 1 2 2 TYR HD2 H 1 6.950 0.020 . 1 . . . . A 2 TYR HD2 . 30476 1 18 . 1 1 2 2 TYR HE1 H 1 6.584 0.020 . 1 . . . . A 2 TYR HE1 . 30476 1 19 . 1 1 2 2 TYR HE2 H 1 6.584 0.020 . 1 . . . . A 2 TYR HE2 . 30476 1 20 . 1 1 2 2 TYR CA C 13 51.743 0.3 . 1 . . . . A 2 TYR CA . 30476 1 21 . 1 1 2 2 TYR CB C 13 37.108 0.3 . 1 . . . . A 2 TYR CB . 30476 1 22 . 1 1 2 2 TYR CD1 C 13 130.500 0.3 . 1 . . . . A 2 TYR CD1 . 30476 1 23 . 1 1 2 2 TYR CD2 C 13 130.500 0.3 . 1 . . . . A 2 TYR CD2 . 30476 1 24 . 1 1 2 2 TYR CE1 C 13 114.600 0.3 . 1 . . . . A 2 TYR CE1 . 30476 1 25 . 1 1 2 2 TYR CE2 C 13 114.600 0.3 . 1 . . . . A 2 TYR CE2 . 30476 1 26 . 1 1 3 3 PRO HA H 1 4.243 0.020 . 1 . . . . A 3 PRO HA . 30476 1 27 . 1 1 3 3 PRO HB2 H 1 2.045 0.020 . 2 . . . . A 3 PRO HB2 . 30476 1 28 . 1 1 3 3 PRO HB3 H 1 1.960 0.020 . 2 . . . . A 3 PRO HB3 . 30476 1 29 . 1 1 3 3 PRO HG2 H 1 1.889 0.020 . 2 . . . . A 3 PRO HG2 . 30476 1 30 . 1 1 3 3 PRO HG3 H 1 1.523 0.020 . 2 . . . . A 3 PRO HG3 . 30476 1 31 . 1 1 3 3 PRO HD2 H 1 3.558 0.020 . 2 . . . . A 3 PRO HD2 . 30476 1 32 . 1 1 3 3 PRO HD3 H 1 3.205 0.020 . 2 . . . . A 3 PRO HD3 . 30476 1 33 . 1 1 3 3 PRO CA C 13 61.565 0.3 . 1 . . . . A 3 PRO CA . 30476 1 34 . 1 1 3 3 PRO CB C 13 31.808 0.3 . 1 . . . . A 3 PRO CB . 30476 1 35 . 1 1 3 3 PRO CG C 13 21.934 0.3 . 1 . . . . A 3 PRO CG . 30476 1 36 . 1 1 3 3 PRO CD C 13 47.025 0.3 . 1 . . . . A 3 PRO CD . 30476 1 37 . 1 1 4 4 VAL H H 1 7.841 0.020 . 1 . . . . A 4 VAL H . 30476 1 38 . 1 1 4 4 VAL HA H 1 4.407 0.020 . 1 . . . . A 4 VAL HA . 30476 1 39 . 1 1 4 4 VAL HG11 H 1 0.787 0.020 . 2 . . . . A 4 VAL HG11 . 30476 1 40 . 1 1 4 4 VAL HG12 H 1 0.787 0.020 . 2 . . . . A 4 VAL HG12 . 30476 1 41 . 1 1 4 4 VAL HG13 H 1 0.787 0.020 . 2 . . . . A 4 VAL HG13 . 30476 1 42 . 1 1 4 4 VAL HG21 H 1 0.817 0.020 . 2 . . . . A 4 VAL HG21 . 30476 1 43 . 1 1 4 4 VAL HG22 H 1 0.817 0.020 . 2 . . . . A 4 VAL HG22 . 30476 1 44 . 1 1 4 4 VAL HG23 H 1 0.817 0.020 . 2 . . . . A 4 VAL HG23 . 30476 1 45 . 1 1 4 4 VAL CA C 13 55.120 0.3 . 1 . . . . A 4 VAL CA . 30476 1 46 . 1 1 4 4 VAL CB C 13 29.073 0.3 . 1 . . . . A 4 VAL CB . 30476 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 30476 _Spectral_peak_list.ID 1 _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.Experiment_ID 3 _Spectral_peak_list.Experiment_name '2D 1H-1H ROESY' _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 # FORMAT xeasy2D # INAME 1 H1 # INAME 2 H2 # SPECTRUM NOESY H1 H2 2 1.960 7.841 0 U 9.632e+001 0.00e+000 - 0 46 11 0 # HB3 P3/H V4 4 1.960 4.863 0 U 1.360e+001 0.00e+000 - 0 46 1 0 # HB3 P3/HA Y2 13 0.817 4.047 0 U 4.552e+002 0.00e+000 - 0 24 5 0 # HG2 V4/HA P1 14 0.820 3.111 0 U 1.117e+002 0.00e+000 - 0 24 39 0 # HG2 V4/HD3 P1 16 7.843 1.956 0 U 3.036e+002 0.00e+000 - 0 11 46 0 # H V4/HB3 P3 20 7.841 4.046 0 U 5.171e+002 0.00e+000 - 0 11 5 0 # H V4/HA P1 21 7.841 3.103 0 U 2.280e+000 0.00e+000 - 0 11 39 0 # H V4/HD3 P1 22 7.841 7.988 0 U 8.861e+003 0.00e+000 - 0 11 10 0 # H V4/H Y2 23 7.842 4.241 0 U 1.086e+003 0.00e+000 - 0 11 7 0 # H V4/HA P3 29 6.950 3.558 0 U 8.228e+002 0.00e+000 - 0 27 36 0 # HD Y2/HD2 P3 34 3.205 4.863 0 U 4.340e+001 0.00e+000 - 0 37 1 0 # HD3 P3/HA Y2 43 4.409 4.047 0 U 1.889e+004 0.00e+000 - 0 3 5 0 # HA V4/HA P1 44 4.406 7.986 0 U 3.418e+002 0.00e+000 - 0 3 10 0 # HA V4/H Y2 53 4.863 1.948 0 U 2.204e+002 0.00e+000 - 0 1 46 0 # HA Y2/HB3 P3 55 4.863 3.205 0 U 2.572e+001 0.00e+000 - 0 1 37 0 # HA Y2/HD3 P3 59 4.863 4.239 0 U 1.419e+004 0.00e+000 - 0 1 7 0 # HA Y2/HA P3 62 4.047 0.809 0 U 2.592e+002 0.00e+000 - 0 5 24 0 # HA P1/HG2 V4 63 4.047 7.835 0 U 8.824e+002 0.00e+000 - 0 5 11 0 # HA P1/H V4 64 4.051 4.407 0 U 1.776e+004 0.00e+000 - 0 5 3 0 # HA P1/HA V4 69 4.049 7.989 0 U 1.041e+003 0.00e+000 - 0 5 10 0 # HA P1/H Y2 71 4.047 0.796 0 U 2.324e+002 0.00e+000 - 0 5 75 0 # HA P1/HG1 V4 81 3.103 0.817 0 U 1.822e+002 0.00e+000 - 0 39 24 0 # HD3 P1/HG2 V4 82 3.103 7.841 0 U 3.066e+002 0.00e+000 - 0 39 11 0 # HD3 P1/H V4 87 3.103 7.988 0 U 1.433e+003 0.00e+000 - 0 39 10 0 # HD3 P1/H Y2 97 7.988 7.841 0 U 7.817e+003 0.00e+000 - 0 10 11 0 # H Y2/H V4 99 7.988 4.407 0 U 5.572e+001 0.00e+000 - 0 10 3 0 # H Y2/HA V4 101 7.987 4.044 0 U 1.285e+003 0.00e+000 - 0 10 5 0 # H Y2/HA P1 102 7.988 3.103 0 U 1.994e+003 0.00e+000 - 0 10 39 0 # H Y2/HD3 P1 105 7.987 1.652 0 U 3.902e+002 0.00e+000 - 0 10 47 0 # H Y2/HB3 P1 106 7.988 1.522 0 U 1.004e+001 0.00e+000 - 0 10 40 0 # H Y2/HG3 P3 107 7.987 4.243 0 U 6.649e+002 0.00e+000 - 0 10 7 0 # H Y2/HA P3 111 3.544 6.963 0 U 1.788e+001 0.00e+000 - 0 36 27 0 # HD2 P3/HD Y2 151 4.240 4.863 0 U 1.493e+004 0.00e+000 - 0 7 1 0 # HA P3/HA Y2 161 0.787 4.047 0 U 1.670e+003 0.00e+000 - 0 75 5 0 # HG1 V4/HA P1 ; 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 2 . 12 ppm . . . 4.701 . . 30476 1 2 . . H 1 H 1 . 12 ppm . . . 4.701 . . 30476 1 stop_ save_