data_30338 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30338 _Entry.Title ; PawL-Derived Peptide PLP-4 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-09-05 _Entry.Accession_date 2017-09-05 _Entry.Last_release_date 2017-09-13 _Entry.Original_release_date 2017-09-13 _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. . . . 30338 2 J. Mylne J. S. . . 30338 3 M. Howard M. J. . . 30338 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DE NOVO PROTEIN' . 30338 'buried peptide' . 30338 'cyclic peptide' . 30338 orbitide . 30338 'plant peptide' . 30338 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30338 spectral_peak_list 2 30338 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 14 30338 '1H chemical shifts' 45 30338 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' 30338 1 . . 2018-03-01 2017-09-05 original author 'original release' 30338 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6AWM 'BMRB Entry Tracking System' 30338 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30338 _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. . . 30338 1 2 Jingjing Zhang J. . . . 30338 1 3 Nicolas Taylor N. L. . . 30338 1 4 Mark Howard M. J. . . 30338 1 5 Oliver Berkowitz O. . . . 30338 1 6 Aleksandra Debowski A. W. . . 30338 1 7 Bahar Behsaz B. . . . 30338 1 8 James Whelan J. . . . 30338 1 9 Pavel Pevzner P. A. . . 30338 1 10 Joshua Mylne J. S. . . 30338 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30338 _Assembly.ID 1 _Assembly.Name GLY-LEU-LEU-GLY-ILE-THR-ASP _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 . . . . . . 30338 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30338 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name GLY-LEU-LEU-GLY-ILE-THR-ASP _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 ; GLLGITD ; _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 7 _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 687.784 _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 GLY . 30338 1 2 2 LEU . 30338 1 3 3 LEU . 30338 1 4 4 GLY . 30338 1 5 5 ILE . 30338 1 6 6 THR . 30338 1 7 7 ASP . 30338 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 30338 1 . LEU 2 2 30338 1 . LEU 3 3 30338 1 . GLY 4 4 30338 1 . ILE 5 5 30338 1 . THR 6 6 30338 1 . ASP 7 7 30338 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 30338 _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 . 904569 organism . 'Senecio pinnatifolius' 'Senecio pinnatifolius' . . Eukaryota Viridiplantae Senecio pinnatifolius . . . . . . . . . . . . . 30338 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 30338 _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' . . . . . . . . . . . . . . . . 30338 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30338 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mg/mL PLP-4, 70% H2O/20% DMSO-d6/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '70% H2O/20% DMSO-d6/10% 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-4 'natural abundance' . . 1 $entity_1 . . 1.0 . . mg/mL 0.2 . . . 30338 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 30338 _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' 1.2 0.2 mM 30338 1 pH 4.5 0.5 pH 30338 1 pressure 1 . atm 30338 1 temperature 298 . K 30338 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30338 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30338 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30338 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30338 _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' . . 30338 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30338 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30338 _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' . . 30338 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30338 3 'structure calculation' 30338 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 30338 _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_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30338 _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 . . . 30338 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 30338 _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 ROESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30338 1 2 '2D 1H-1H TOCSY 80' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30338 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30338 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30338 1 5 '2D 1H-1H TOCSY 20' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30338 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 30338 _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 . . . . . 30338 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30338 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 30338 _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 ROESY' . . . 30338 1 2 '2D 1H-1H TOCSY 80' . . . 30338 1 3 '2D DQF-COSY' . . . 30338 1 4 '2D 1H-13C HSQC' . . . 30338 1 5 '2D 1H-1H TOCSY 20' . . . 30338 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 GLY HA2 H 1 3.856 0.002 . 2 . . 6 . A 1 GLY HA2 . 30338 1 2 . 1 1 1 1 GLY HA3 H 1 3.988 . . 2 . . 8 . A 1 GLY HA3 . 30338 1 3 . 1 1 1 1 GLY H H 1 8.181 0.002 . 1 . . 7 . A 1 GLY H . 30338 1 4 . 1 1 1 1 GLY CA C 13 45.594 . . 1 . . 34 . A 1 GLY CA . 30338 1 5 . 1 1 2 2 LEU H H 1 8.214 0.001 . 1 . . 33 . A 2 LEU H . 30338 1 6 . 1 1 2 2 LEU HA H 1 4.394 0.002 . 1 . . 11 . A 2 LEU HA . 30338 1 7 . 1 1 2 2 LEU HB2 H 1 1.512 0.003 . 2 . . 29 . A 2 LEU HB2 . 30338 1 8 . 1 1 2 2 LEU HB3 H 1 1.559 0.001 . 2 . . 30 . A 2 LEU HB3 . 30338 1 9 . 1 1 2 2 LEU HG H 1 1.501 0.003 . 1 . . 28 . A 2 LEU HG . 30338 1 10 . 1 1 2 2 LEU HD11 H 1 0.797 0.003 . 2 . . 31 . A 2 LEU HD11 . 30338 1 11 . 1 1 2 2 LEU HD12 H 1 0.797 0.003 . 2 . . 31 . A 2 LEU HD12 . 30338 1 12 . 1 1 2 2 LEU HD13 H 1 0.797 0.003 . 2 . . 31 . A 2 LEU HD13 . 30338 1 13 . 1 1 2 2 LEU HD21 H 1 0.836 0.003 . 2 . . 32 . A 2 LEU HD21 . 30338 1 14 . 1 1 2 2 LEU HD22 H 1 0.836 0.003 . 2 . . 32 . A 2 LEU HD22 . 30338 1 15 . 1 1 2 2 LEU HD23 H 1 0.836 0.003 . 2 . . 32 . A 2 LEU HD23 . 30338 1 16 . 1 1 2 2 LEU CA C 13 55.150 . . 1 . . 35 . A 2 LEU CA . 30338 1 17 . 1 1 2 2 LEU CB C 13 42.504 . . 1 . . 44 . A 2 LEU CB . 30338 1 18 . 1 1 2 2 LEU CG C 13 26.986 . . 1 . . 45 . A 2 LEU CG . 30338 1 19 . 1 1 2 2 LEU CD1 C 13 23.251 . . 1 . . 50 . A 2 LEU CD1 . 30338 1 20 . 1 1 3 3 LEU H H 1 8.550 0.003 . 1 . . 5 . A 3 LEU H . 30338 1 21 . 1 1 3 3 LEU HA H 1 4.190 0.002 . 1 . . 4 . A 3 LEU HA . 30338 1 22 . 1 1 3 3 LEU HB2 H 1 1.722 0.002 . 1 . . 25 . A 3 LEU HB2 . 30338 1 23 . 1 1 3 3 LEU HG H 1 1.537 0.002 . 1 . . 26 . A 3 LEU HG . 30338 1 24 . 1 1 3 3 LEU HD11 H 1 0.814 0.001 . 1 . . 27 . A 3 LEU HD11 . 30338 1 25 . 1 1 3 3 LEU HD12 H 1 0.814 0.001 . 1 . . 27 . A 3 LEU HD12 . 30338 1 26 . 1 1 3 3 LEU HD13 H 1 0.814 0.001 . 1 . . 27 . A 3 LEU HD13 . 30338 1 27 . 1 1 3 3 LEU CA C 13 55.697 . . 1 . . 36 . A 3 LEU CA . 30338 1 28 . 1 1 4 4 GLY H H 1 8.187 0.003 . 1 . . 23 . A 4 GLY H . 30338 1 29 . 1 1 4 4 GLY HA2 H 1 3.887 0.001 . 2 . . 22 . A 4 GLY HA2 . 30338 1 30 . 1 1 4 4 GLY HA3 H 1 4.001 0.002 . 2 . . 24 . A 4 GLY HA3 . 30338 1 31 . 1 1 4 4 GLY CA C 13 45.000 . . 1 . . 40 . A 4 GLY CA . 30338 1 32 . 1 1 5 5 ILE H H 1 8.120 0.002 . 1 . . 10 . A 5 ILE H . 30338 1 33 . 1 1 5 5 ILE HA H 1 4.017 0.002 . 1 . . 9 . A 5 ILE HA . 30338 1 34 . 1 1 5 5 ILE HB H 1 1.849 0.002 . 1 . . 17 . A 5 ILE HB . 30338 1 35 . 1 1 5 5 ILE HG12 H 1 1.151 0.003 . 2 . . 19 . A 5 ILE HG12 . 30338 1 36 . 1 1 5 5 ILE HG13 H 1 1.418 0.004 . 2 . . 21 . A 5 ILE HG13 . 30338 1 37 . 1 1 5 5 ILE HG21 H 1 0.882 0.002 . 1 . . 18 . A 5 ILE HG21 . 30338 1 38 . 1 1 5 5 ILE HG22 H 1 0.882 0.002 . 1 . . 18 . A 5 ILE HG22 . 30338 1 39 . 1 1 5 5 ILE HG23 H 1 0.882 0.002 . 1 . . 18 . A 5 ILE HG23 . 30338 1 40 . 1 1 5 5 ILE HD11 H 1 0.794 0.002 . 1 . . 20 . A 5 ILE HD11 . 30338 1 41 . 1 1 5 5 ILE HD12 H 1 0.794 0.002 . 1 . . 20 . A 5 ILE HD12 . 30338 1 42 . 1 1 5 5 ILE HD13 H 1 0.794 0.002 . 1 . . 20 . A 5 ILE HD13 . 30338 1 43 . 1 1 5 5 ILE CA C 13 62.618 . . 1 . . 37 . A 5 ILE CA . 30338 1 44 . 1 1 5 5 ILE CB C 13 38.318 . . 1 . . 42 . A 5 ILE CB . 30338 1 45 . 1 1 5 5 ILE CG2 C 13 17.513 . . 1 . . 47 . A 5 ILE CG2 . 30338 1 46 . 1 1 5 5 ILE CD1 C 13 12.723 . . 1 . . 48 . A 5 ILE CD1 . 30338 1 47 . 1 1 6 6 THR H H 1 8.263 0.002 . 1 . . 13 . A 6 THR H . 30338 1 48 . 1 1 6 6 THR HA H 1 4.173 0.001 . 1 . . 14 . A 6 THR HA . 30338 1 49 . 1 1 6 6 THR HB H 1 4.217 0.003 . 1 . . 16 . A 6 THR HB . 30338 1 50 . 1 1 6 6 THR HG21 H 1 1.120 0.003 . 1 . . 15 . A 6 THR HG1 . 30338 1 51 . 1 1 6 6 THR HG22 H 1 1.120 0.003 . 1 . . 15 . A 6 THR HG1 . 30338 1 52 . 1 1 6 6 THR HG23 H 1 1.120 0.003 . 1 . . 15 . A 6 THR HG1 . 30338 1 53 . 1 1 6 6 THR CA C 13 62.976 . . 1 . . 38 . A 6 THR CA . 30338 1 54 . 1 1 6 6 THR CB C 13 68.899 . . 1 . . 39 . A 6 THR CB . 30338 1 55 . 1 1 7 7 ASP H H 1 8.105 0.003 . 1 . . 1 . A 7 ASP H . 30338 1 56 . 1 1 7 7 ASP HA H 1 4.567 0.002 . 1 . . 2 . A 7 ASP HA . 30338 1 57 . 1 1 7 7 ASP HB2 H 1 2.686 0.002 . 2 . . 3 . A 7 ASP HB2 . 30338 1 58 . 1 1 7 7 ASP HB3 H 1 2.757 0.0 . 2 . . 12 . A 7 ASP HB3 . 30338 1 59 . 1 1 7 7 ASP CB C 13 39.713 . . 1 . . 43 . A 7 ASP CB . 30338 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 30338 _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 1 _Spectral_peak_list.Experiment_name '2D 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 8.547 4.395 1 T -2.701e+05 0.00e+00 a 0 H.3 HA.2 2 8.551 4.191 1 T -3.232e+05 0.00e+00 a 0 H.3 HA.3 3 8.178 4.564 1 T -2.266e+05 0.00e+00 a 0 H.1 HA.7 4 8.182 4.188 1 T -2.761e+05 0.00e+00 a 0 H.1 HA.3 5 8.182 3.988 1 T -1.979e+05 0.00e+00 a 0 H.1 HA3.1 6 8.264 4.015 1 T -3.099e+05 0.00e+00 a 0 H.6 HA.5 7 8.258 4.170 1 T -2.610e+05 0.00e+00 a 0 H.6 HA.6 8 8.117 4.015 1 T -2.993e+05 0.00e+00 a 0 - - 9 8.180 3.854 1 T -8.865e+05 0.00e+00 a 0 H.1 HA2.1 10 8.182 3.900 1 T -2.273e+05 0.00e+00 a 0 - - 11 8.210 3.855 1 T -4.834e+05 0.00e+00 a 0 H.2 HA2.1 12 8.102 4.173 1 T -1.510e+05 0.00e+00 a 0 H.7 HA.6 13 8.122 1.850 1 T -3.161e+05 0.00e+00 a 0 H.5 HB.5 14 8.263 1.851 1 T -2.103e+05 0.00e+00 a 0 H.6 HB.5 15 8.552 1.722 1 T -2.646e+05 0.00e+00 a 0 H.3 HB2.3 16 8.547 1.507 1 T -3.537e+05 0.00e+00 a 0 H.3 HB2.2 17 8.215 1.506 1 T -3.600e+05 0.00e+00 a 0 H.2 HB2.2 18 8.122 1.153 1 T -1.768e+05 0.00e+00 a 0 H.5 HG12.5 19 8.122 0.794 1 T -1.108e+05 0.00e+00 a 0 H.5 QD1.5 20 8.260 1.122 1 T -1.882e+05 0.00e+00 a 0 H.6 HG1.6 21 8.258 0.885 1 T -1.361e+05 0.00e+00 a 0 H.6 QG2.5 22 8.122 1.420 1 T -1.351e+05 0.00e+00 a 0 H.5 HG13.5 23 8.107 4.565 1 T -1.412e+05 0.00e+00 a 0 H.7 HA.7 24 8.552 8.190 1 T -3.519e+05 0.00e+00 a 0 H.3 H.4 25 8.262 8.115 1 T -3.339e+05 0.00e+00 a 0 H.6 H.5 26 8.115 8.261 1 T -1.831e+05 0.00e+00 a 0 H.5 H.6 27 8.183 8.551 1 T -2.572e+05 0.00e+00 a 0 H.1 H.3 28 3.904 4.007 1 T -7.206e+05 0.00e+00 a 0 - - 29 4.006 1.851 1 T -1.327e+05 0.00e+00 a 0 - - 30 4.184 1.722 1 T -1.581e+05 0.00e+00 a 0 HA.3 HB2.3 31 4.400 1.512 1 T -1.756e+05 0.00e+00 a 0 HA.2 HB2.2 32 4.173 1.123 1 T -2.916e+05 0.00e+00 a 0 HA.6 HG1.6 33 4.230 1.125 1 T -2.423e+05 0.00e+00 a 0 - - 34 4.014 0.880 1 T -2.353e+05 0.00e+00 a 0 HA.5 QG2.5 35 1.849 0.793 1 T -3.113e+05 0.00e+00 a 0 HB.5 QD1.5 36 1.968 0.871 1 T -5.047e+05 0.00e+00 a 0 - - 37 1.726 0.793 1 T -1.245e+05 0.00e+00 a 0 HB2.3 QD1.2 38 4.015 0.792 1 T -1.823e+05 0.00e+00 a 0 HA.5 QD1.5 39 3.286 0.793 1 T -1.005e+05 0.00e+00 a 0 - - 40 1.408 0.793 1 T -5.937e+05 0.00e+00 a 0 HG13.5 QD1.5 41 1.504 0.793 1 T -1.555e+06 0.00e+00 a 0 HG.2 QD1.2 42 1.504 0.835 1 T -1.791e+06 0.00e+00 a 0 HG.2 QD2.2 43 1.723 0.841 1 T -3.579e+05 0.00e+00 a 0 HB2.3 QD2.2 44 1.866 0.878 1 T -4.094e+05 0.00e+00 a 0 - - 45 1.400 1.146 1 T -1.276e+06 0.00e+00 a 0 - - 46 1.123 0.794 1 T -3.507e+05 0.00e+00 a 0 HG1.6 QD1.5 47 1.122 0.880 1 T -3.607e+05 0.00e+00 a 0 HG1.6 QG2.5 48 1.159 0.882 1 T -1.878e+05 0.00e+00 a 0 HG12.5 QG2.5 49 0.884 0.793 1 T -1.173e+05 0.00e+00 a 0 QG2.5 QD1.5 50 1.850 1.422 1 T -2.302e+05 0.00e+00 a 0 HB.5 HG13.5 ; 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 . . . 4.7 . . 30338 1 stop_ save_ save_spectral_peak_list_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_2 _Spectral_peak_list.Entry_ID 30338 _Spectral_peak_list.ID 2 _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 4 _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 . _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 C # CYANAFORMAT HC 1 3.856 45.594 1 T 1.092e+06 0.00e+00 a 0 HA2.1 CA.1 2 4.394 55.150 1 T 3.770e+05 0.00e+00 a 0 HA.2 CA.2 3 4.190 55.697 1 T 4.364e+05 0.00e+00 a 0 HA.3 CA.3 4 4.016 62.618 1 T 5.290e+05 0.00e+00 a 0 HA.5 CA.5 5 4.173 62.976 1 T 5.286e+05 0.00e+00 a 0 HA.6 CA.6 6 4.212 68.899 1 T 3.471e+05 0.00e+00 a 0 HB.6 CB.6 7 3.888 45.000 1 T 1.638e+05 0.00e+00 a 0 HA2.4 CA.4 8 4.563 53.940 1 T 1.677e+05 0.00e+00 a 0 HA.7 - 9 1.851 38.318 1 T 3.546e+05 0.00e+00 a 0 HB.5 CB.5 10 1.719 41.561 1 T 2.281e+05 0.00e+00 a 0 - - 11 2.688 39.713 1 T 2.329e+05 0.00e+00 a 0 HB2.7 CB.7 12 2.743 39.713 1 T 4.194e+05 0.00e+00 a 0 - - 13 1.509 42.504 1 T 4.973e+05 0.00e+00 a 0 HB2.2 CB.2 14 1.500 26.986 1 T 4.686e+05 0.00e+00 a 0 HG.2 CG.2 15 1.125 21.819 1 T 1.422e+06 0.00e+00 a 0 HG1.6 - 16 0.882 17.513 1 T 1.293e+06 0.00e+00 a 0 QG2.5 CG2.5 17 0.794 12.723 1 T 1.039e+06 0.00e+00 a 0 QD1.5 CD1.5 18 0.797 23.251 1 T 2.825e+06 0.00e+00 a 0 QD1.2 CD1.2 19 0.841 24.845 1 T 3.091e+06 0.00e+00 a 0 QD2.2 - 20 1.908 23.999 1 T 3.214e+05 0.00e+00 a 0 - - 21 1.972 23.716 1 T 2.646e+05 0.00e+00 a 0 - - 22 0.834 17.500 1 T 1.877e+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 . . . 4.7 . . 30338 2 2 . . C 13 C-aliphatic . . 100 ppm . . . 50 . . 30338 2 stop_ save_