data_30344 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30344 _Entry.Title ; PawL-Derived Peptide PLP-10 (cis conformer) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-09-11 _Entry.Accession_date 2017-09-11 _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. . . . 30344 2 J. Mylne J. S. . . 30344 3 M. Howard M. J. . . 30344 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DE NOVO PROTEIN' . 30344 'buried peptide' . 30344 'cyclic peptide' . 30344 orbitide . 30344 'plant peptide' . 30344 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30344 spectral_peak_list 3 30344 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 15 30344 '1H chemical shifts' 30 30344 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 2017-09-11 update BMRB 'update entry citation' 30344 1 . . 2018-03-01 2017-09-11 original author 'original release' 30344 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 30337 'PawL-Derived Peptide PLP-12' 30344 PDB 6AZG 'BMRB Entry Tracking System' 30344 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30344 _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. . . 30344 1 2 Jingjing Zhang J. . . . 30344 1 3 Nicolas Taylor N. L. . . 30344 1 4 Mark Howard M. J. . . 30344 1 5 Oliver Berkowitz O. . . . 30344 1 6 Aleksandra Debowski A. W. . . 30344 1 7 Bahar Behsaz B. . . . 30344 1 8 James Whelan J. . . . 30344 1 9 Pavel Pevzner P. A. . . 30344 1 10 Joshua Mylne J. S. . . 30344 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30344 _Assembly.ID 1 _Assembly.Name ASP-LEU-PHE-VAL-PRO-PRO-ILE-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 . . . . . . 30344 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30344 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name GLY-SER-PRO-LEU-PHE-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 ; GSPLFD ; _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 6 _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 634.679 _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 . 30344 1 2 2 SER . 30344 1 3 3 PRO . 30344 1 4 4 LEU . 30344 1 5 5 PHE . 30344 1 6 6 ASP . 30344 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 30344 1 . SER 2 2 30344 1 . PRO 3 3 30344 1 . LEU 4 4 30344 1 . PHE 5 5 30344 1 . ASP 6 6 30344 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 30344 _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 . 34245 organism . 'Zinnia violacea' 'Zinnia violacea' . . Eukaryota Viridiplantae Zinnia Violacea . . . . . . . . . . . . . 30344 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 30344 _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' . . . . . . . . . . . . . . . . 30344 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30344 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mg/mL PLP-10, 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-10 'natural abundance' . . 1 $entity_1 . . 1.0 . . mg/mL 0.2 . . . 30344 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 30344 _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 30344 1 pressure 1 . atm 30344 1 temperature 298 . K 30344 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30344 _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 . . 30344 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30344 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30344 _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' . . 30344 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30344 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30344 _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' . . 30344 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30344 3 'structure calculation' 30344 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 30344 _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 30344 _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 . . . 30344 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 30344 _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-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30344 1 2 '2D 1H-1H TOCSY 80' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30344 1 3 '2D 1H-1H TOCSY 20' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30344 1 4 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30344 1 5 '2D 1H-1H ROESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30344 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 30344 _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 . . . . . 30344 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30344 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 30344 _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-13C HSQC' . . . 30344 1 2 '2D 1H-1H TOCSY 80' . . . 30344 1 3 '2D 1H-1H TOCSY 20' . . . 30344 1 4 '2D DQF-COSY' . . . 30344 1 5 '2D 1H-1H ROESY' . . . 30344 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 3.620 0.002 . 2 . . 49 . A 1 GLY HA2 . 30344 1 2 . 1 1 1 1 GLY HA3 H 1 3.798 0.001 . 2 . . 50 . A 1 GLY HA3 . 30344 1 3 . 1 1 1 1 GLY H H 1 7.472 0.001 . 1 . . 48 . A 1 GLY H . 30344 1 4 . 1 1 1 1 GLY CA C 13 46.217 0.013 . 1 . . 73 . A 1 GLY CA . 30344 1 5 . 1 1 2 2 SER H H 1 8.171 0.001 . 1 . . 51 . A 2 SER H . 30344 1 6 . 1 1 2 2 SER HA H 1 4.523 0.001 . 1 . . 52 . A 2 SER HA . 30344 1 7 . 1 1 2 2 SER HB2 H 1 3.749 0.001 . 1 . . 53 . A 2 SER HB2 . 30344 1 8 . 1 1 2 2 SER CA C 13 57.091 . . 1 . . 68 . A 2 SER CA . 30344 1 9 . 1 1 2 2 SER CB C 13 63.921 . . 1 . . 75 . A 2 SER CB . 30344 1 10 . 1 1 3 3 PRO HA H 1 4.582 0.001 . 1 . . 59 . A 3 PRO HA . 30344 1 11 . 1 1 3 3 PRO HB2 H 1 2.149 0.004 . 2 . . 58 . A 3 PRO HB2 . 30344 1 12 . 1 1 3 3 PRO HB3 H 1 2.183 . . 2 . . 60 . A 3 PRO HB3 . 30344 1 13 . 1 1 3 3 PRO HG2 H 1 1.949 0.002 . 2 . . 39 . A 3 PRO HG2 . 30344 1 14 . 1 1 3 3 PRO HG3 H 1 1.656 0.005 . 2 . . 57 . A 3 PRO HG3 . 30344 1 15 . 1 1 3 3 PRO HD2 H 1 3.486 0.004 . 2 . . 38 . A 3 PRO HD2 . 30344 1 16 . 1 1 3 3 PRO HD3 H 1 3.567 0.003 . 2 . . 40 . A 3 PRO HD3 . 30344 1 17 . 1 1 3 3 PRO CA C 13 63.999 . . 1 . . 67 . A 3 PRO CA . 30344 1 18 . 1 1 3 3 PRO CB C 13 33.876 . . 1 . . 78 . A 3 PRO CB . 30344 1 19 . 1 1 3 3 PRO CG C 13 24.245 . . 1 . . 81 . A 3 PRO CG . 30344 1 20 . 1 1 3 3 PRO CD C 13 50.284 . . 1 . . 83 . A 3 PRO CD . 30344 1 21 . 1 1 4 4 LEU H H 1 8.139 0.001 . 1 . . 32 . A 4 LEU H . 30344 1 22 . 1 1 4 4 LEU HA H 1 4.484 0.004 . 1 . . 33 . A 4 LEU HA . 30344 1 23 . 1 1 4 4 LEU HB2 H 1 1.638 0.001 . 1 . . 45 . A 4 LEU HB2 . 30344 1 24 . 1 1 4 4 LEU HG H 1 1.449 0.001 . 1 . . 46 . A 4 LEU HG . 30344 1 25 . 1 1 4 4 LEU HD11 H 1 0.803 0.0 . 1 . . 47 . A 4 LEU HD11 . 30344 1 26 . 1 1 4 4 LEU HD12 H 1 0.803 0.0 . 1 . . 47 . A 4 LEU HD12 . 30344 1 27 . 1 1 4 4 LEU HD13 H 1 0.803 0.0 . 1 . . 47 . A 4 LEU HD13 . 30344 1 28 . 1 1 4 4 LEU CA C 13 54.771 . . 1 . . 69 . A 4 LEU CA . 30344 1 29 . 1 1 4 4 LEU CB C 13 42.670 . . 1 . . 76 . A 4 LEU CB . 30344 1 30 . 1 1 4 4 LEU CG C 13 27.304 . . 1 . . 80 . A 4 LEU CG . 30344 1 31 . 1 1 4 4 LEU CD1 C 13 24.908 . . 1 . . 82 . A 4 LEU CD1 . 30344 1 32 . 1 1 5 5 PHE H H 1 8.467 0.001 . 1 . . 34 . A 5 PHE H . 30344 1 33 . 1 1 5 5 PHE HA H 1 4.267 0.003 . 1 . . 35 . A 5 PHE HA . 30344 1 34 . 1 1 5 5 PHE HB2 H 1 3.069 0.001 . 2 . . 36 . A 5 PHE HB2 . 30344 1 35 . 1 1 5 5 PHE HB3 H 1 2.967 0.004 . 2 . . 37 . A 5 PHE HB3 . 30344 1 36 . 1 1 5 5 PHE HD1 H 1 7.181 0.005 . 1 . . 54 . A 5 PHE HD1 . 30344 1 37 . 1 1 5 5 PHE HD2 H 1 7.181 0.005 . 1 . . 54 . A 5 PHE HD2 . 30344 1 38 . 1 1 5 5 PHE CA C 13 59.546 . . 1 . . 71 . A 5 PHE CA . 30344 1 39 . 1 1 5 5 PHE CB C 13 40.447 0.027 . 1 . . 74 . A 5 PHE CB . 30344 1 40 . 1 1 6 6 ASP H H 1 8.299 0.001 . 1 . . 41 . A 6 ASP H . 30344 1 41 . 1 1 6 6 ASP HA H 1 4.355 0.001 . 1 . . 42 . A 6 ASP HA . 30344 1 42 . 1 1 6 6 ASP HB2 H 1 2.644 0.0 . 2 . . 43 . A 6 ASP HB2 . 30344 1 43 . 1 1 6 6 ASP HB3 H 1 2.697 0.0 . 2 . . 44 . A 6 ASP HB3 . 30344 1 44 . 1 1 6 6 ASP CA C 13 52.941 . . 1 . . 70 . A 6 ASP CA . 30344 1 45 . 1 1 6 6 ASP CB C 13 37.059 . . 1 . . 77 . A 6 ASP CB . 30344 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 30344 _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 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 4.584 63.999 1 T 2.199e+05 0.00e+00 a 0 HA.3 CA.3 2 4.523 57.091 1 T 3.536e+05 0.00e+00 a 0 HA.2 CA.2 3 4.486 54.771 1 T 2.279e+05 0.00e+00 a 0 HA.4 CA.4 4 4.356 52.941 1 T 5.189e+05 0.00e+00 a 0 HA.6 CA.6 5 4.271 59.546 1 T 5.572e+05 0.00e+00 a 0 HA.5 CA.5 6 3.799 50.448 1 T 9.588e+05 0.00e+00 a 0 HA3.1 - 7 3.799 46.230 1 T 2.813e+05 0.00e+00 a 0 HA3.1 CA.1 8 3.621 46.204 1 T 3.684e+05 0.00e+00 a 0 HA2.1 CA.1 9 3.069 40.473 1 T 6.070e+05 0.00e+00 a 0 HB2.5 CB.5 10 2.960 40.420 1 T 2.778e+05 0.00e+00 a 0 HB3.5 CB.5 11 3.748 63.921 1 T 1.417e+06 0.00e+00 a 0 HB2.2 CB.2 12 1.638 42.670 1 T 2.807e+05 0.00e+00 a 0 HB2.4 CB.4 13 2.697 37.059 1 T 3.922e+05 0.00e+00 a 0 HB3.6 CB.6 14 2.644 37.059 1 T 3.791e+05 0.00e+00 a 0 HB2.6 CB.6 15 2.156 33.876 1 T 6.782e+05 0.00e+00 a 0 HB2.3 CB.3 16 1.450 42.866 1 T 5.538e+05 0.00e+00 a 0 HG.4 - 17 1.450 27.304 1 T 1.768e+05 0.00e+00 a 0 HG.4 CG.4 18 1.949 24.245 1 T 2.572e+05 0.00e+00 a 0 HG2.3 CG.3 19 0.803 24.908 1 T 2.529e+06 0.00e+00 a 0 QD1.4 CD1.4 20 3.566 50.284 1 T 4.485e+05 0.00e+00 a 0 HD3.3 CD.3 21 3.484 50.284 1 T 2.621e+05 0.00e+00 a 0 HD2.3 CD.3 ; 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 . . 30344 1 2 . . C 13 C . . 160 ppm . . . 10 . . 30344 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 30344 _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 5 _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 8.468 4.486 1 T -2.630e+05 0.00e+00 a 0 H.5 HA.4 2 8.139 3.566 1 T -9.597e+04 0.00e+00 a 0 H.4 HD3.3 3 8.299 4.266 1 T -2.433e+05 0.00e+00 a 0 H.6 HA.5 4 7.473 4.356 1 T -1.597e+05 0.00e+00 a 0 H.1 HA.6 5 8.170 3.621 1 T -3.661e+05 0.00e+00 a 0 H.2 HA2.1 6 7.180 4.266 1 T -3.084e+05 0.00e+00 a 0 QD.5 HA.5 8 8.466 4.263 1 T -2.010e+05 0.00e+00 a 0 H.5 HA.5 13 8.468 7.343 1 T 8.380e+04 0.00e+00 a 0 - - 14 8.468 7.190 1 T -1.160e+05 0.00e+00 a 0 - - 15 8.468 8.140 1 T -1.416e+05 0.00e+00 a 0 H.5 H.4 18 7.181 3.068 1 T -5.036e+05 0.00e+00 a 0 QD.5 HB2.5 19 7.181 2.968 1 T -4.358e+05 0.00e+00 a 0 QD.5 HB3.5 20 8.468 1.449 1 T -2.571e+05 0.00e+00 a 0 H.5 HG.4 21 8.139 1.450 1 T -1.364e+05 0.00e+00 a 0 H.4 HG.4 22 8.139 1.638 1 T -2.245e+05 0.00e+00 a 0 H.4 HB2.4 23 8.172 3.751 1 T -4.486e+05 0.00e+00 a 0 H.2 HB2.2 24 8.170 4.524 1 T -1.481e+05 0.00e+00 a 0 H.2 HA.2 25 8.139 4.524 1 T -1.557e+05 0.00e+00 a 0 H.4 HA.2 26 8.297 7.471 1 T -1.419e+05 0.00e+00 a 0 H.6 H.1 27 8.299 4.353 1 T -1.428e+05 0.00e+00 a 0 H.6 HA.6 28 7.471 3.617 1 T -3.220e+05 0.00e+00 a 0 H.1 HA2.1 29 8.466 3.071 1 T -2.481e+05 0.00e+00 a 0 H.5 HB2.5 30 8.466 2.972 1 T -2.583e+05 0.00e+00 a 0 H.5 HB3.5 32 8.273 8.139 1 T 1.652e+05 0.00e+00 a 0 - - 33 8.466 8.389 1 T 1.799e+05 0.00e+00 a 0 - - 34 3.480 1.949 1 T -2.312e+05 0.00e+00 a 0 HD2.3 HG2.3 35 2.143 1.652 1 T -5.408e+05 0.00e+00 a 0 HB2.3 HG3.3 36 2.150 1.949 1 T -1.134e+05 0.00e+00 a 0 HB2.3 HG2.3 38 1.949 1.652 1 T -9.613e+05 0.00e+00 a 0 HG2.3 HG3.3 39 3.569 1.652 1 T -2.341e+05 0.00e+00 a 0 HD3.3 HG3.3 40 3.572 1.948 1 T -1.031e+05 0.00e+00 a 0 HD3.3 HG2.3 42 1.652 1.448 1 T -2.228e+05 0.00e+00 a 0 HG3.3 HG.4 43 1.652 0.841 1 T -1.580e+05 0.00e+00 a 0 - - 44 8.300 2.972 1 T -6.995e+04 0.00e+00 a 0 H.6 HB3.5 45 8.468 1.637 1 T -8.487e+04 0.00e+00 a 0 H.5 HB2.4 47 8.300 7.173 1 T -7.623e+04 0.00e+00 a 0 H.6 QD.5 49 3.601 4.122 1 T -6.464e+05 0.00e+00 a 0 - - 50 8.139 4.476 1 T -2.872e+04 0.00e+00 a 0 H.4 HA.4 51 4.524 3.750 1 T -1.838e+05 0.00e+00 a 0 - - 53 3.485 1.662 1 T -3.193e+04 0.00e+00 a 0 HD2.3 HG3.3 54 2.146 4.582 1 T -4.370e+05 0.00e+00 a 0 HB2.3 HA.3 57 2.145 3.492 1 T -9.444e+04 0.00e+00 a 0 HB2.3 HD2.3 58 1.954 3.492 1 T -2.480e+05 0.00e+00 a 0 HG2.3 HD2.3 59 1.954 3.571 1 T -1.059e+05 0.00e+00 a 0 HG2.3 HD3.3 60 2.183 1.651 1 T 1.126e+05 0.00e+00 a 0 HB3.3 HG3.3 61 2.183 4.581 1 T -1.154e+05 0.00e+00 a 0 HB3.3 HA.3 ; 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 . . 30344 2 2 . . H 1 H . . 12 ppm . . . 4.7 . . 30344 2 stop_ save_ save_spectral_peak_list_3 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_3 _Spectral_peak_list.Entry_ID 30344 _Spectral_peak_list.ID 3 _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 TOCSY 80' _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 8.139 4.487 1 T 4.856e+05 0.00e+00 a 0 H.4 HA.4 2 8.468 4.269 1 T 3.519e+05 0.00e+00 a 0 H.5 HA.5 4 8.468 3.068 1 T 2.241e+05 0.00e+00 a 0 H.5 HB2.5 5 8.468 2.964 1 T 2.509e+05 0.00e+00 a 0 H.5 HB3.5 7 3.483 1.947 1 T 2.282e+05 0.00e+00 a 0 HD2.3 HG2.3 8 3.485 1.664 1 T 1.252e+05 0.00e+00 a 0 HD2.3 HG3.3 9 3.565 2.154 1 T 4.704e+05 0.00e+00 a 0 HD3.3 HB2.3 10 3.562 1.946 1 T 2.540e+05 0.00e+00 a 0 HD3.3 HG2.3 11 3.565 1.663 1 T 2.860e+05 0.00e+00 a 0 HD3.3 HG3.3 12 8.299 4.356 1 T 2.902e+05 0.00e+00 a 0 H.6 HA.6 13 8.300 2.645 1 T 8.729e+05 0.00e+00 a 0 H.6 HB2.6 14 8.300 2.698 1 T 9.488e+05 0.00e+00 a 0 H.6 HB3.6 15 8.138 1.639 1 T 4.354e+05 0.00e+00 a 0 H.4 HB2.4 16 8.138 1.449 1 T 4.189e+05 0.00e+00 a 0 H.4 HG.4 17 8.138 0.804 1 T 1.503e+05 0.00e+00 a 0 H.4 QD1.4 18 7.473 3.621 1 T 6.724e+05 0.00e+00 a 0 H.1 HA2.1 19 7.472 3.797 1 T 1.019e+06 0.00e+00 a 0 H.1 HA3.1 20 8.170 4.523 1 T 3.941e+05 0.00e+00 a 0 H.2 HA.2 21 8.171 3.749 1 T 7.283e+05 0.00e+00 a 0 H.2 HB2.2 22 7.186 4.265 1 T 2.826e+03 0.00e+00 a 0 - - 23 8.468 7.343 1 T 7.790e+03 0.00e+00 a 0 - - 24 8.468 7.190 1 T -5.955e+03 0.00e+00 a 0 H.5 QD.5 25 8.468 8.140 1 T 3.948e+03 0.00e+00 a 0 H.5 H.4 28 7.180 7.181 1 T 3.397e+06 0.00e+00 a 0 QD.5 QD.5 29 7.203 7.203 1 T 1.496e+06 0.00e+00 a 0 - - 30 7.249 7.251 1 T 4.292e+06 0.00e+00 a 0 - - 33 8.468 1.449 1 T -2.326e+03 0.00e+00 a 0 H.5 HG.4 34 2.152 1.950 1 T 3.847e+05 0.00e+00 a 0 HB2.3 HG2.3 38 2.146 4.582 1 T 5.136e+05 0.00e+00 a 0 HB2.3 HA.3 39 2.146 4.582 1 T 5.136e+05 0.00e+00 a 0 - - 40 2.145 3.492 1 T 4.849e+05 0.00e+00 a 0 - - 41 1.954 3.492 1 T 1.409e+05 0.00e+00 a 0 - - 42 2.150 1.660 1 T 3.620e+05 0.00e+00 a 0 HB2.3 HG3.3 ; 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 . . 30344 3 2 . . H 1 H . . 12 ppm . . . 4.7 . . 30344 3 stop_ save_