data_30337 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30337 _Entry.Title ; PawL-Derived Peptide PLP-12 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-09-05 _Entry.Accession_date 2017-09-05 _Entry.Last_release_date 2017-10-05 _Entry.Original_release_date 2017-10-05 _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_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 M. Fisher M. . . . 30337 2 J. Mylne J. S. . . 30337 3 M. Howard M. J. . . 30337 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DE NOVO PROTEIN' . 30337 'buried peptide' . 30337 'cyclic peptide' . 30337 orbitide . 30337 'plant peptide' . 30337 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30337 spectral_peak_list 1 30337 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 19 30337 '1H chemical shifts' 41 30337 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 . . 2019-05-08 2017-09-05 update BMRB 'update entry citation' 30337 1 . . 2018-03-01 2017-09-05 original author 'original release' 30337 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 30344 'PawL-Derived Peptide PLP-10 (cis conformer)' 30337 PDB 6AWK 'BMRB Entry Tracking System' 30337 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30337 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1002/pld3.42 _Citation.PubMed_ID 30417166 _Citation.Full_citation . _Citation.Title ; A family of small, cyclic peptides buried in preproalbumin since the Eocene epoch ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Plant Direct' _Citation.Journal_name_full 'Plant direct' _Citation.Journal_volume 2 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2475-4455 _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 e00042 _Citation.Page_last e00042 _Citation.Year 2018 _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 Mark Fisher M. F. . . 30337 1 2 Jingjing Zhang J. . . . 30337 1 3 Nicolas Taylor N. L. . . 30337 1 4 Mark Howard M. J. . . 30337 1 5 Oliver Berkowitz O. . . . 30337 1 6 Aleksandra Debowski A. W. . . 30337 1 7 Bahar Behsaz B. . . . 30337 1 8 James Whelan J. . . . 30337 1 9 Pavel Pevzner P. A. . . 30337 1 10 Joshua Mylne J. S. . . 30337 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30337 _Assembly.ID 1 _Assembly.Name PLP-12 _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 'not present' _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 . . . . . . 30337 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30337 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PLP-12 _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 ; FVGGTSFD ; _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 8 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 828.867 _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 1 PHE . 30337 1 2 2 VAL . 30337 1 3 3 GLY . 30337 1 4 4 GLY . 30337 1 5 5 THR . 30337 1 6 6 SER . 30337 1 7 7 PHE . 30337 1 8 8 ASP . 30337 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 . PHE 1 1 30337 1 . VAL 2 2 30337 1 . GLY 3 3 30337 1 . GLY 4 4 30337 1 . THR 5 5 30337 1 . SER 6 6 30337 1 . PHE 7 7 30337 1 . ASP 8 8 30337 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 30337 _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 . 76276 organism . 'Senecio vulgaris' old-man-in-the-Spring . . Eukaryota Viridiplantae Senecio Vulgaris . . . . . . . . . . . . . 30337 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 30337 _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' . . . . . . . . . . . . . . . . 30337 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30337 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mg/mL PLP-12, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% 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 PLP-12 'natural abundance' . . 1 $entity_1 . . 1.0 . . mg/mL 0.3 . . . 30337 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 30337 _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 pH 4.5 0.5 pH 30337 1 pressure 1 . atm 30337 1 temperature 298 . K 30337 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30337 _Software.ID 1 _Software.Type . _Software.Name Analysis _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30337 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30337 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30337 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.5 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30337 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30337 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30337 _Software.ID 3 _Software.Type . _Software.Name YASARA _Software.Version 16.7.22 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Elmar Krieger' . . 30337 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30337 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 30337 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30337 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _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 30337 _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 AvanceIII . 600 . . . 30337 1 2 NMR_spectrometer_2 Bruker AvanceIII . 500 . . . 30337 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 30337 _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 20 ms' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30337 1 2 '2D 1H-1H ROESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30337 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30337 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30337 1 5 '2D 1H-1H TOCSY 80 ms' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30337 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 30337 _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 . . . . . 30337 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30337 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 30337 _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 20 ms' . . . 30337 1 2 '2D 1H-1H ROESY' . . . 30337 1 3 '2D DQF-COSY' . . . 30337 1 4 '2D 1H-13C HSQC' . . . 30337 1 5 '2D 1H-1H TOCSY 80 ms' . . . 30337 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 PHE HA H 1 4.507 0.002 . 1 . . 7 . A 1 PHE HA . 30337 1 2 . 1 1 1 1 PHE HB2 H 1 3.199 0.006 . 1 . . 9 . A 1 PHE HB2 . 30337 1 3 . 1 1 1 1 PHE HB3 H 1 3.149 0.003 . 1 . . 8 . A 1 PHE HB3 . 30337 1 4 . 1 1 1 1 PHE HD1 H 1 7.240 0.001 . 1 . . 32 . A 1 PHE HD1 . 30337 1 5 . 1 1 1 1 PHE HD2 H 1 7.240 0.001 . 1 . . 32 . A 1 PHE HD2 . 30337 1 6 . 1 1 1 1 PHE H H 1 8.462 0.001 . 1 . . 6 . A 1 PHE H1 . 30337 1 7 . 1 1 1 1 PHE CA C 13 59.760 . . 1 . . 39 . A 1 PHE CA . 30337 1 8 . 1 1 1 1 PHE CB C 13 38.846 . . 1 . . 51 . A 1 PHE CB . 30337 1 9 . 1 1 2 2 VAL H H 1 8.208 0.002 . 1 . . 2 . A 2 VAL H . 30337 1 10 . 1 1 2 2 VAL HA H 1 3.832 0.002 . 1 . . 1 . A 2 VAL HA . 30337 1 11 . 1 1 2 2 VAL HB H 1 2.119 0.004 . 1 . . 3 . A 2 VAL HB . 30337 1 12 . 1 1 2 2 VAL HG11 H 1 0.953 0.003 . 2 . . 4 . A 2 VAL HG11 . 30337 1 13 . 1 1 2 2 VAL HG12 H 1 0.953 0.003 . 2 . . 4 . A 2 VAL HG12 . 30337 1 14 . 1 1 2 2 VAL HG13 H 1 0.953 0.003 . 2 . . 4 . A 2 VAL HG13 . 30337 1 15 . 1 1 2 2 VAL HG21 H 1 0.998 0.004 . 2 . . 5 . A 2 VAL HG21 . 30337 1 16 . 1 1 2 2 VAL HG22 H 1 0.998 0.004 . 2 . . 5 . A 2 VAL HG22 . 30337 1 17 . 1 1 2 2 VAL HG23 H 1 0.998 0.004 . 2 . . 5 . A 2 VAL HG23 . 30337 1 18 . 1 1 2 2 VAL CA C 13 65.860 . . 1 . . 48 . A 2 VAL CA . 30337 1 19 . 1 1 2 2 VAL CB C 13 31.341 . . 1 . . 37 . A 2 VAL CB . 30337 1 20 . 1 1 2 2 VAL CG1 C 13 20.778 . . 2 . . 43 . A 2 VAL CG1 . 30337 1 21 . 1 1 2 2 VAL CG2 C 13 21.300 . . 2 . . 42 . A 2 VAL CG2 . 30337 1 22 . 1 1 3 3 GLY H H 1 7.934 0.002 . 1 . . 26 . A 3 GLY H . 30337 1 23 . 1 1 3 3 GLY HA2 H 1 3.787 0.005 . 2 . . 27 . A 3 GLY HA2 . 30337 1 24 . 1 1 3 3 GLY HA3 H 1 4.075 0.004 . 2 . . 28 . A 3 GLY HA3 . 30337 1 25 . 1 1 3 3 GLY CA C 13 44.976 . . 1 . . 45 . A 3 GLY CA . 30337 1 26 . 1 1 4 4 GLY H H 1 8.002 0.001 . 1 . . 30 . A 4 GLY H . 30337 1 27 . 1 1 4 4 GLY HA2 H 1 3.926 0.006 . 2 . . 29 . A 4 GLY HA2 . 30337 1 28 . 1 1 4 4 GLY HA3 H 1 4.017 0.004 . 2 . . 31 . A 4 GLY HA3 . 30337 1 29 . 1 1 4 4 GLY CA C 13 45.542 . . 1 . . 46 . A 4 GLY CA . 30337 1 30 . 1 1 5 5 THR H H 1 7.918 0.005 . 1 . . 15 . A 5 THR H . 30337 1 31 . 1 1 5 5 THR HA H 1 4.674 0.003 . 1 . . 17 . A 5 THR HA . 30337 1 32 . 1 1 5 5 THR HB H 1 4.387 0.002 . 1 . . 14 . A 5 THR HB . 30337 1 33 . 1 1 5 5 THR HG21 H 1 1.129 0.002 . 1 . . 18 . A 5 THR HG21 . 30337 1 34 . 1 1 5 5 THR HG22 H 1 1.129 0.002 . 1 . . 18 . A 5 THR HG22 . 30337 1 35 . 1 1 5 5 THR HG23 H 1 1.129 0.002 . 1 . . 18 . A 5 THR HG23 . 30337 1 36 . 1 1 5 5 THR CA C 13 59.816 . . 1 . . 50 . A 5 THR CA . 30337 1 37 . 1 1 5 5 THR CB C 13 71.311 . . 1 . . 54 . A 5 THR CB . 30337 1 38 . 1 1 5 5 THR CG2 C 13 21.087 . . 1 . . 41 . A 5 THR CG2 . 30337 1 39 . 1 1 6 6 SER H H 1 8.477 0.001 . 1 . . 19 . A 6 SER H . 30337 1 40 . 1 1 6 6 SER HA H 1 4.196 0.003 . 1 . . 20 . A 6 SER HA . 30337 1 41 . 1 1 6 6 SER HB2 H 1 3.721 0.001 . 1 . . 21 . A 6 SER HB2 . 30337 1 42 . 1 1 6 6 SER CA C 13 59.740 . . 1 . . 49 . A 6 SER CA . 30337 1 43 . 1 1 6 6 SER CB C 13 63.121 . . 1 . . 47 . A 6 SER CB . 30337 1 44 . 1 1 7 7 PHE H H 1 7.700 0.002 . 1 . . 22 . A 7 PHE H . 30337 1 45 . 1 1 7 7 PHE HA H 1 4.597 0.003 . 1 . . 23 . A 7 PHE HA . 30337 1 46 . 1 1 7 7 PHE HB2 H 1 3.003 0.002 . 1 . . 24 . A 7 PHE HB2 . 30337 1 47 . 1 1 7 7 PHE HB3 H 1 3.142 0.002 . 1 . . 25 . A 7 PHE HB3 . 30337 1 48 . 1 1 7 7 PHE HD1 H 1 7.255 0.001 . 1 . . 33 . A 7 PHE HD1 . 30337 1 49 . 1 1 7 7 PHE HD2 H 1 7.255 0.001 . 1 . . 33 . A 7 PHE HD2 . 30337 1 50 . 1 1 7 7 PHE HZ H 1 7.247 0.001 . 1 . . 34 . A 7 PHE HZ . 30337 1 51 . 1 1 7 7 PHE CA C 13 57.112 . . 1 . . 55 . A 7 PHE CA . 30337 1 52 . 1 1 7 7 PHE CB C 13 39.058 0.047 . 1 . . 38 . A 7 PHE CB . 30337 1 53 . 1 1 7 7 PHE CD1 C 13 131.892 . . 1 . . 56 . A 7 PHE CD1 . 30337 1 54 . 1 1 7 7 PHE CD2 C 13 131.892 . . 1 . . 56 . A 7 PHE CD2 . 30337 1 55 . 1 1 8 8 ASP H H 1 7.627 0.003 . 1 . . 11 . A 8 ASP H . 30337 1 56 . 1 1 8 8 ASP HA H 1 4.604 0.001 . 1 . . 10 . A 8 ASP HA . 30337 1 57 . 1 1 8 8 ASP HB2 H 1 2.585 0.002 . 2 . . 12 . A 8 ASP HB2 . 30337 1 58 . 1 1 8 8 ASP HB3 H 1 2.750 0.004 . 2 . . 13 . A 8 ASP HB3 . 30337 1 59 . 1 1 8 8 ASP CA C 13 52.570 . . 1 . . 40 . A 8 ASP CA . 30337 1 60 . 1 1 8 8 ASP CB C 13 38.936 . . 1 . . 53 . A 8 ASP CB . 30337 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 30337 _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 2 _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 . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 # INAME 1 H # INAME 2 H # CYANAFORMAT HH 1 7.699 7.240 1 T -6.423e+05 0.00e+00 a 0 - - 2 8.002 7.915 1 T -1.171e+06 0.00e+00 a 0 - - 3 8.477 7.916 1 T -5.070e+05 0.00e+00 a 0 - - 4 7.701 3.721 1 T -5.502e+05 0.00e+00 a 0 - - 5 8.209 0.953 1 T -8.150e+05 0.00e+00 a 0 - - 7 3.165 2.995 1 T -6.619e+06 0.00e+00 a 0 - - 8 8.478 7.696 1 T -4.022e+05 0.00e+00 a 0 - - 9 8.464 7.254 1 T -3.577e+05 0.00e+00 a 0 - - 10 8.207 7.255 1 T -3.465e+05 0.00e+00 a 0 - - 11 7.384 7.240 1 T -9.635e+06 0.00e+00 a 0 - - 12 7.428 7.240 1 T -1.741e+06 0.00e+00 a 0 - - 13 7.339 7.240 1 T -3.554e+06 0.00e+00 a 0 - - 14 7.255 7.196 1 T 6.632e+06 0.00e+00 a 0 - - 15 7.255 7.105 1 T 3.810e+05 0.00e+00 a 0 - - 16 7.246 7.153 1 T 1.291e+05 0.00e+00 a 0 - - 17 8.210 7.934 1 T -6.404e+05 0.00e+00 a 0 - - 18 8.463 8.209 1 T -4.959e+05 0.00e+00 a 0 - - 19 8.463 4.603 1 T -1.569e+06 0.00e+00 a 0 - - 20 8.478 4.679 1 T -1.833e+06 0.00e+00 a 0 - - 21 8.463 4.508 1 T -6.626e+05 0.00e+00 a 0 - - 22 8.478 4.386 1 T -2.755e+06 0.00e+00 a 0 - - 23 8.478 4.195 1 T -1.203e+06 0.00e+00 a 0 - - 24 8.478 3.721 1 T -2.166e+06 0.00e+00 a 0 - - 25 8.463 3.205 1 T -8.600e+05 0.00e+00 a 0 - - 26 8.463 3.149 1 T -6.675e+05 0.00e+00 a 0 - - 27 8.209 3.147 1 T -7.637e+05 0.00e+00 a 0 - - 28 7.701 3.001 1 T -7.709e+05 0.00e+00 a 0 - - 29 7.701 3.142 1 T -4.368e+05 0.00e+00 a 0 - - 30 8.211 2.115 1 T -1.858e+06 0.00e+00 a 0 - - 31 7.934 2.119 1 T -4.178e+05 0.00e+00 a 0 - - 32 7.919 1.127 1 T -1.028e+06 0.00e+00 a 0 - - 33 8.211 0.999 1 T -2.142e+06 0.00e+00 a 0 - - 34 7.256 0.999 1 T -5.552e+05 0.00e+00 a 0 - - 35 7.240 2.581 1 T -6.108e+05 0.00e+00 a 0 - - 36 7.240 3.000 1 T -3.076e+06 0.00e+00 a 0 - - 37 7.246 3.142 1 T -4.506e+06 0.00e+00 a 0 - - 38 7.256 3.205 1 T -2.510e+06 0.00e+00 a 0 - - 39 7.254 3.142 1 T -3.834e+06 0.00e+00 a 0 - - 40 7.240 3.721 1 T -4.784e+05 0.00e+00 a 0 - - 41 7.934 3.829 1 T -1.221e+06 0.00e+00 a 0 - - 42 7.934 3.786 1 T -1.221e+06 0.00e+00 a 0 - - 43 8.001 3.781 1 T -4.439e+05 0.00e+00 a 0 - - 44 8.001 3.924 1 T -2.154e+06 0.00e+00 a 0 - - 45 8.001 4.018 1 T -7.802e+05 0.00e+00 a 0 - - 46 8.001 4.071 1 T -5.782e+05 0.00e+00 a 0 - - 47 7.924 3.929 1 T -3.941e+05 0.00e+00 a 0 - - 48 7.924 4.027 1 T -6.236e+05 0.00e+00 a 0 - - 49 7.701 4.198 1 T -8.456e+05 0.00e+00 a 0 - - 50 7.935 4.071 1 T -4.684e+05 0.00e+00 a 0 - - 51 7.924 4.389 1 T -4.802e+05 0.00e+00 a 0 - - 52 7.924 4.513 1 T -5.291e+05 0.00e+00 a 0 - - 53 7.701 4.596 1 T -5.365e+05 0.00e+00 a 0 - - 54 7.924 4.613 1 T -8.133e+05 0.00e+00 a 0 - - 55 7.925 4.669 1 T -1.777e+06 0.00e+00 a 0 - - 56 7.909 4.693 1 T -1.200e+06 0.00e+00 a 0 - - 57 7.625 4.596 1 T -1.130e+06 0.00e+00 a 0 - - 58 7.241 4.596 1 T -1.990e+06 0.00e+00 a 0 - - 59 7.257 4.505 1 T -2.167e+06 0.00e+00 a 0 - - 60 7.908 4.976 1 T -4.709e+05 0.00e+00 a 0 - - 61 7.934 0.951 1 T -2.802e+05 0.00e+00 a 0 - - 63 8.211 3.206 1 T -2.940e+05 0.00e+00 a 0 - - 64 7.356 3.149 1 T -3.489e+05 0.00e+00 a 0 - - 65 7.240 4.382 1 T -3.086e+05 0.00e+00 a 0 - - 66 7.408 3.143 1 T -2.348e+05 0.00e+00 a 0 - - 67 8.210 3.836 1 T -1.128e+06 0.00e+00 a 0 - - 68 8.210 4.507 1 T -9.087e+05 0.00e+00 a 0 - - 69 7.700 4.387 1 T -3.285e+05 0.00e+00 a 0 - - 70 8.470 7.626 1 T -2.907e+05 0.00e+00 a 0 - - 72 3.834 1.000 1 T -2.273e+06 0.00e+00 a 0 - - 73 3.833 0.956 1 T -2.220e+06 0.00e+00 a 0 - - 74 4.404 1.127 1 T -7.376e+05 0.00e+00 a 0 - - 75 4.369 1.131 1 T -9.511e+05 0.00e+00 a 0 - - 76 3.833 2.118 1 T -2.187e+06 0.00e+00 a 0 - - 77 4.192 3.722 1 T -4.331e+06 0.00e+00 a 0 - - 78 4.061 3.778 1 T -7.356e+06 0.00e+00 a 0 - - 79 4.046 3.913 1 T -3.627e+06 0.00e+00 a 0 - - 80 4.005 3.901 1 T -2.301e+06 0.00e+00 a 0 - - 81 3.779 0.955 1 T -2.798e+05 0.00e+00 a 0 - - 82 2.114 0.950 1 T -2.303e+06 0.00e+00 a 0 - - 83 2.114 0.997 1 T -2.066e+06 0.00e+00 a 0 - - 84 1.019 0.955 1 T -1.258e+06 0.00e+00 a 0 - - 85 2.218 0.482 1 T -3.666e+05 0.00e+00 a 0 - - 86 0.009 -0.035 1 T 1.700e+05 0.00e+00 a 0 - - 87 -0.002 -0.083 1 T -5.569e+05 0.00e+00 a 0 - - 88 -0.009 -0.058 1 T 2.158e+04 0.00e+00 a 0 - - 89 0.972 0.506 1 T -3.032e+05 0.00e+00 a 0 - - 90 0.972 0.583 1 T -2.934e+05 0.00e+00 a 0 - - 91 4.388 1.129 1 T -3.667e+04 0.00e+00 a 0 - - 92 1.013 2.115 1 T -3.559e+06 0.00e+00 a 0 - - 93 7.254 0.952 1 T -3.840e+05 0.00e+00 a 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 . . 12 ppm . . . 4.697 . . 30337 1 2 . . H 1 H . . 12 ppm . . . 4.697 . . 30337 1 stop_ save_