data_30343 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30343 _Entry.Title ; PawL-Derived Peptide PLP-10 (trans conformer) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-09-11 _Entry.Accession_date 2017-11-27 _Entry.Last_release_date 2017-11-27 _Entry.Original_release_date 2017-11-27 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _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. . . . 30343 2 J. Mylne J. S. . . 30343 3 M. Howard M. J. . . 30343 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DE NOVO PROTEIN' . 30343 'buried peptide' . 30343 'cyclic peptide' . 30343 orbitide . 30343 'plant peptide' . 30343 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30343 spectral_peak_list 3 30343 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 37 30343 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' 30343 1 . . 2018-03-01 2017-09-11 original author 'original release' 30343 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6AZF 'BMRB Entry Tracking System' 30343 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30343 _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. . . 30343 1 2 Jingjing Zhang J. . . . 30343 1 3 Nicolas Taylor N. L. . . 30343 1 4 Mark Howard M. J. . . 30343 1 5 Oliver Berkowitz O. . . . 30343 1 6 Aleksandra Debowski A. W. . . 30343 1 7 Bahar Behsaz B. . . . 30343 1 8 James Whelan J. . . . 30343 1 9 Pavel Pevzner P. A. . . 30343 1 10 Joshua Mylne J. S. . . 30343 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30343 _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 . _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 . . . . . . 30343 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30343 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; 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 . GLY . 30343 1 2 . SER . 30343 1 3 . PRO . 30343 1 4 . LEU . 30343 1 5 . PHE . 30343 1 6 . ASP . 30343 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 30343 1 . SER 2 2 30343 1 . PRO 3 3 30343 1 . LEU 4 4 30343 1 . PHE 5 5 30343 1 . ASP 6 6 30343 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 30343 _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 . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . 30343 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 30343 _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' . . . . . . . . . . . . . . . . 30343 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30343 _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 . . . . 30343 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 30343 _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' 1.5 0.3 mM 30343 1 pH 4.5 0.5 pH 30343 1 pressure 1 . atm 30343 1 temperature 298 . K 30343 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30343 _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 . . 30343 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30343 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30343 _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' . . 30343 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30343 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30343 _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' . . 30343 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30343 3 'structure calculation' 30343 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 30343 _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 30343 _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 . . . 30343 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 30343 _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 . . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30343 1 2 '2D 1H-1H TOCSY 80' no . . . . . . . . . . 1 $sample_1 . . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30343 1 3 '2D 1H-1H ROESY' no . . . . . . . . . . 1 $sample_1 . . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30343 1 4 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 . . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30343 1 5 '2D 1H-1H TOCSY 20' no . . . . . . . . . . 1 $sample_1 . . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30343 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 30343 _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 . . . . . 30343 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30343 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 30343 _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' . . . 30343 1 2 '2D 1H-1H TOCSY 80' . . . 30343 1 3 '2D 1H-1H ROESY' . . . 30343 1 4 '2D DQF-COSY' . . . 30343 1 5 '2D 1H-1H TOCSY 20' . . . 30343 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 H H 1 8.739 0.001 . 1 . . 1 . A 1 GLY H1 . 30343 1 2 . 1 1 1 1 GLY HA2 H 1 3.701 0.001 . 2 . . 2 . A 1 GLY HA2 . 30343 1 3 . 1 1 1 1 GLY HA3 H 1 4.133 0.002 . 2 . . 3 . A 1 GLY HA3 . 30343 1 4 . 1 1 2 2 SER H H 1 8.264 0.001 . 1 . . 14 . A 2 SER H . 30343 1 5 . 1 1 2 2 SER HA H 1 4.877 0.003 . 1 . . 15 . A 2 SER HA . 30343 1 6 . 1 1 2 2 SER HB2 H 1 3.766 0.001 . 2 . . 16 . A 2 SER HB2 . 30343 1 7 . 1 1 2 2 SER HB3 H 1 4.122 0.001 . 2 . . 17 . A 2 SER HB3 . 30343 1 8 . 1 1 3 3 PRO HA H 1 4.199 0.001 . 1 . . 23 . A 3 PRO HA . 30343 1 9 . 1 1 3 3 PRO HB2 H 1 1.695 0.002 . 2 . . 25 . A 3 PRO HB2 . 30343 1 10 . 1 1 3 3 PRO HB3 H 1 2.324 0.002 . 2 . . 26 . A 3 PRO HB3 . 30343 1 11 . 1 1 3 3 PRO HG2 H 1 1.878 0.001 . 2 . . 27 . A 3 PRO HG2 . 30343 1 12 . 1 1 3 3 PRO HG3 H 1 2.036 0.001 . 2 . . 28 . A 3 PRO HG3 . 30343 1 13 . 1 1 3 3 PRO HD2 H 1 3.790 0.003 . 2 . . 22 . A 3 PRO HD2 . 30343 1 14 . 1 1 3 3 PRO HD3 H 1 3.606 0.004 . 2 . . 24 . A 3 PRO HD3 . 30343 1 15 . 1 1 4 4 LEU H H 1 7.781 0.001 . 1 . . 12 . A 4 LEU H . 30343 1 16 . 1 1 4 4 LEU HA H 1 4.232 0.002 . 1 . . 13 . A 4 LEU HA . 30343 1 17 . 1 1 4 4 LEU HB2 H 1 1.417 0.004 . 1 . . 18 . A 4 LEU HB2 . 30343 1 18 . 1 1 4 4 LEU HG H 1 1.322 0.013 . 1 . . 19 . A 4 LEU HG . 30343 1 19 . 1 1 4 4 LEU HD11 H 1 0.728 0.002 . 2 . . 20 . A 4 LEU HD11 . 30343 1 20 . 1 1 4 4 LEU HD12 H 1 0.728 0.002 . 2 . . 20 . A 4 LEU HD12 . 30343 1 21 . 1 1 4 4 LEU HD13 H 1 0.728 0.002 . 2 . . 20 . A 4 LEU HD13 . 30343 1 22 . 1 1 4 4 LEU HD21 H 1 0.791 0.0 . 2 . . 21 . A 4 LEU HD21 . 30343 1 23 . 1 1 4 4 LEU HD22 H 1 0.791 0.0 . 2 . . 21 . A 4 LEU HD22 . 30343 1 24 . 1 1 4 4 LEU HD23 H 1 0.791 0.0 . 2 . . 21 . A 4 LEU HD23 . 30343 1 25 . 1 1 5 5 PHE H H 1 7.343 0.001 . 1 . . 8 . A 5 PHE H . 30343 1 26 . 1 1 5 5 PHE HA H 1 4.647 0.0 . 1 . . 9 . A 5 PHE HA . 30343 1 27 . 1 1 5 5 PHE HB2 H 1 2.932 0.002 . 2 . . 10 . A 5 PHE HB2 . 30343 1 28 . 1 1 5 5 PHE HB3 H 1 3.081 0.001 . 2 . . 11 . A 5 PHE HB3 . 30343 1 29 . 1 1 5 5 PHE HD1 H 1 7.135 0.001 . 1 . . 29 . A 5 PHE HD1 . 30343 1 30 . 1 1 5 5 PHE HD2 H 1 7.135 0.001 . 1 . . 29 . A 5 PHE HD2 . 30343 1 31 . 1 1 5 5 PHE HE1 H 1 7.266 0.0 . 1 . . 30 . A 5 PHE HE1 . 30343 1 32 . 1 1 5 5 PHE HE2 H 1 7.266 0.0 . 1 . . 30 . A 5 PHE HE2 . 30343 1 33 . 1 1 5 5 PHE HZ H 1 7.227 0.0 . 1 . . 31 . A 5 PHE HZ . 30343 1 34 . 1 1 6 6 ASP H H 1 8.705 0.001 . 1 . . 4 . A 6 ASP H . 30343 1 35 . 1 1 6 6 ASP HA H 1 4.295 0.001 . 1 . . 5 . A 6 ASP HA . 30343 1 36 . 1 1 6 6 ASP HB2 H 1 2.493 0.002 . 2 . . 6 . A 6 ASP HB2 . 30343 1 37 . 1 1 6 6 ASP HB3 H 1 2.823 0.001 . 2 . . 7 . A 6 ASP HB3 . 30343 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 30343 _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 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 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 # INAME 1 H # INAME 2 H # CYANAFORMAT HH 1 8.740 3.699 1 T 1.359e+06 0.00e+00 a 0 H.1 HA2.1 2 8.738 4.133 1 T 1.303e+06 0.00e+00 a 0 H.1 HA3.1 3 8.706 4.294 1 T 7.844e+05 0.00e+00 a 0 H.6 HA.6 4 8.706 2.823 1 T 7.644e+05 0.00e+00 a 0 H.6 HB3.6 5 8.706 2.492 1 T 7.853e+05 0.00e+00 a 0 H.6 HB2.6 6 7.344 4.647 1 T 9.257e+05 0.00e+00 a 0 H.5 HA.5 7 7.344 2.932 1 T 1.350e+06 0.00e+00 a 0 H.5 HB2.5 8 7.344 3.081 1 T 1.389e+06 0.00e+00 a 0 H.5 HB3.5 9 7.782 4.232 1 T 9.017e+05 0.00e+00 a 0 H.4 HA.4 10 8.264 4.879 1 T 1.749e+06 0.00e+00 a 0 H.2 HA.2 11 8.265 3.767 1 T 9.122e+05 0.00e+00 a 0 H.2 HB2.2 12 8.265 4.121 1 T 8.876e+05 0.00e+00 a 0 H.2 HB3.2 13 7.782 1.420 1 T 1.182e+06 0.00e+00 a 0 H.4 HB2.4 14 7.782 1.314 1 T 7.311e+05 0.00e+00 a 0 H.4 HG.4 15 7.782 0.791 1 T 3.252e+05 0.00e+00 a 0 H.4 QD2.4 16 7.782 0.729 1 T 3.011e+05 0.00e+00 a 0 H.4 QD1.4 17 3.787 4.200 1 T 3.494e+05 0.00e+00 a 0 HD2.3 HA.3 18 3.790 3.604 1 T 1.357e+06 0.00e+00 a 0 HD2.3 - 19 3.790 2.324 1 T 3.955e+05 0.00e+00 a 0 HD2.3 - 20 3.788 2.036 1 T 6.175e+05 0.00e+00 a 0 HD2.3 HG3.3 21 3.790 1.878 1 T 3.439e+05 0.00e+00 a 0 HD2.3 HG2.3 22 3.788 1.695 1 T 4.416e+05 0.00e+00 a 0 HD2.3 HB2.3 23 3.605 4.199 1 T 2.201e+05 0.00e+00 a 0 HD3.3 HA.3 24 2.323 4.200 1 T 1.526e+05 0.00e+00 a 0 HB3.3 HA.3 25 2.035 4.198 1 T 3.053e+05 0.00e+00 a 0 HG3.3 HA.3 26 1.878 4.200 1 T 2.199e+05 0.00e+00 a 0 HG2.3 HA.3 27 1.699 4.200 1 T 1.874e+05 0.00e+00 a 0 HB2.3 HA.3 28 3.609 2.324 1 T 4.003e+05 0.00e+00 a 0 HD3.3 HB3.3 29 3.609 2.036 1 T 4.100e+05 0.00e+00 a 0 HD3.3 HG3.3 30 3.609 1.878 1 T 5.207e+05 0.00e+00 a 0 HD3.3 HG2.3 31 3.608 1.695 1 T 3.930e+05 0.00e+00 a 0 HD3.3 HB2.3 32 2.324 3.608 1 T 4.728e+05 0.00e+00 a 0 HB3.3 HD3.3 33 2.323 3.790 1 T 3.073e+05 0.00e+00 a 0 HB3.3 - 34 2.034 3.789 1 T 7.035e+05 0.00e+00 a 0 HG3.3 - 35 2.035 3.609 1 T 3.565e+05 0.00e+00 a 0 HG3.3 HD3.3 36 1.878 3.609 1 T 2.549e+05 0.00e+00 a 0 HG2.3 HD3.3 37 1.878 3.787 1 T 2.849e+05 0.00e+00 a 0 HG2.3 - 38 1.695 3.609 1 T 3.577e+05 0.00e+00 a 0 HB2.3 HD3.3 39 1.695 3.787 1 T 2.605e+05 0.00e+00 a 0 HB2.3 - 40 2.036 2.322 1 T 4.426e+05 0.00e+00 a 0 HG3.3 HB3.3 41 1.878 2.322 1 T 5.220e+05 0.00e+00 a 0 HG2.3 HB3.3 42 1.695 2.323 1 T 8.815e+05 0.00e+00 a 0 HB2.3 HB3.3 43 1.876 1.694 1 T 4.501e+05 0.00e+00 a 0 HG2.3 HB2.3 44 2.036 1.694 1 T 4.145e+05 0.00e+00 a 0 HG3.3 HB2.3 45 2.036 1.877 1 T 7.537e+05 0.00e+00 a 0 HG3.3 HG2.3 46 2.324 1.694 1 T 1.066e+06 0.00e+00 a 0 HB3.3 HB2.3 47 2.325 1.879 1 T 4.576e+05 0.00e+00 a 0 HB3.3 HG2.3 48 2.325 2.037 1 T 5.157e+05 0.00e+00 a 0 HB3.3 HG3.3 49 7.266 7.135 1 T 3.936e+06 0.00e+00 a 0 QE.5 QD.5 50 7.227 7.266 1 T 3.930e+06 0.00e+00 a 0 HZ.5 QE.5 51 7.135 7.135 1 T 5.991e+06 0.00e+00 a 0 QD.5 QD.5 52 7.226 7.227 1 T 3.301e+06 0.00e+00 a 0 HZ.5 HZ.5 53 7.266 7.266 1 T 6.646e+06 0.00e+00 a 0 QE.5 QE.5 54 7.135 1.304 1 T -6.905e+03 0.00e+00 a 0 - - 55 7.135 1.404 1 T -5.022e+02 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 . . . . . . . 30343 1 2 . . H 1 H . . 12 . . . . . . . 30343 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 30343 _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 3 _Spectral_peak_list.Experiment_name '2D 1H-1H ROESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 # INAME 1 H # INAME 2 H # CYANAFORMAT HH 1 8.739 4.295 1 T -8.043e+05 0.00e+00 a 0 H.1 HA.6 2 8.705 4.647 1 T -1.117e+06 0.00e+00 a 0 H.6 HA.5 3 7.782 3.609 1 T -2.049e+05 0.00e+00 a 0 H.4 HD3.3 4 7.135 2.932 1 T -9.155e+05 0.00e+00 a 0 QD.5 HB2.5 5 7.135 3.081 1 T -1.114e+06 0.00e+00 a 0 QD.5 HB3.5 6 7.135 4.648 1 T -6.615e+05 0.00e+00 a 0 QD.5 HA.5 7 8.738 3.702 1 T -7.290e+05 0.00e+00 a 0 H.1 HA2.1 8 8.705 4.295 1 T -9.930e+05 0.00e+00 a 0 H.6 HA.6 9 8.262 4.123 1 T -2.057e+05 0.00e+00 a 0 H.2 HB3.2 10 8.743 4.136 1 T -2.302e+05 0.00e+00 a 0 H.1 HA3.1 11 8.264 3.765 1 T -2.698e+05 0.00e+00 a 0 H.2 HB2.2 12 8.740 2.822 1 T -3.127e+05 0.00e+00 a 0 H.1 HB3.6 13 8.705 2.823 1 T -1.696e+05 0.00e+00 a 0 H.6 HB3.6 14 8.705 2.937 1 T -3.020e+05 0.00e+00 a 0 H.6 HB2.5 15 8.705 3.079 1 T -4.481e+05 0.00e+00 a 0 H.6 HB3.5 16 8.264 4.873 1 T -2.559e+05 0.00e+00 a 0 H.2 HA.2 17 7.342 4.646 1 T -2.540e+05 0.00e+00 a 0 H.5 HA.5 18 7.781 7.342 1 T -4.959e+05 0.00e+00 a 0 H.4 H.5 20 7.781 4.230 1 T -4.521e+05 0.00e+00 a 0 H.4 HA.4 21 7.342 2.932 1 T -1.840e+05 0.00e+00 a 0 H.5 HB2.5 22 7.781 1.690 1 T -1.842e+05 0.00e+00 a 0 H.4 HB2.3 23 7.781 1.411 1 T -4.949e+05 0.00e+00 a 0 H.4 HB2.4 24 7.781 1.345 1 T -1.271e+05 0.00e+00 a 0 H.4 HG.4 25 7.342 1.422 1 T -1.765e+05 0.00e+00 a 0 H.5 HB2.4 27 8.739 8.264 1 T -4.250e+05 0.00e+00 a 0 H.1 H.2 28 8.705 8.314 1 T 1.113e+05 0.00e+00 a 0 - - 30 8.705 2.493 1 T -3.982e+05 0.00e+00 a 0 H.6 HB2.6 31 8.739 2.493 1 T -1.045e+05 0.00e+00 a 0 H.1 HB2.6 32 4.296 2.497 1 T -2.280e+05 0.00e+00 a 0 HA.6 HB2.6 33 4.230 1.417 1 T -1.963e+05 0.00e+00 a 0 HA.4 HB2.4 34 4.230 1.306 1 T -1.187e+05 0.00e+00 a 0 - - 35 4.230 0.724 1 T -1.759e+05 0.00e+00 a 0 HA.4 QD1.4 37 7.779 4.200 1 T -4.037e+05 0.00e+00 a 0 H.4 HA.3 38 4.200 2.321 1 T -3.742e+05 0.00e+00 a 0 HA.3 HB3.3 39 4.200 1.700 1 T -1.730e+05 0.00e+00 a 0 HA.3 HB2.3 40 2.326 2.037 1 T -2.018e+05 0.00e+00 a 0 HB3.3 HG3.3 41 2.326 1.878 1 T -7.122e+05 0.00e+00 a 0 HB3.3 HG2.3 42 2.325 1.695 1 T -3.672e+06 0.00e+00 a 0 HB3.3 HB2.3 43 3.601 2.037 1 T -4.932e+05 0.00e+00 a 0 HD3.3 HG3.3 44 3.794 2.037 1 T -2.283e+05 0.00e+00 a 0 HD2.3 HG3.3 45 3.795 1.878 1 T -4.502e+05 0.00e+00 a 0 HD2.3 HG2.3 46 3.599 1.878 1 T -1.519e+05 0.00e+00 a 0 HD3.3 HG2.3 47 3.599 1.695 1 T -2.410e+05 0.00e+00 a 0 HD3.3 HB2.3 49 7.266 4.706 1 T -1.802e+05 0.00e+00 a 0 - - 50 7.226 4.707 1 T -1.111e+05 0.00e+00 a 0 - - 51 7.135 1.304 1 T -1.915e+05 0.00e+00 a 0 - - 52 7.135 1.411 1 T -2.015e+05 0.00e+00 a 0 QD.5 HB2.4 53 7.136 2.491 1 T -1.861e+05 0.00e+00 a 0 QD.5 HB2.6 54 8.706 8.628 1 T 3.961e+05 0.00e+00 a 0 - - 55 2.037 1.695 1 T -3.106e+05 0.00e+00 a 0 HG3.3 HB2.3 56 2.038 1.878 1 T -1.451e+05 0.00e+00 a 0 HG3.3 HG2.3 57 1.883 1.695 1 T 1.317e+06 0.00e+00 a 0 HG2.3 HB2.3 ; 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 . . . . . . . 30343 2 2 . . H 1 H . . 12 . . . . . . . 30343 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 30343 _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 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 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 # INAME 1 H # INAME 2 C # CYANAFORMAT HC 1 4.236 55.628 1 T 1.136e+06 0.00e+00 a 0 HA.4 CA.4 2 4.292 54.965 1 T 1.088e+06 0.00e+00 a 0 HA.6 CA.6 3 3.700 45.463 1 T 5.335e+05 0.00e+00 a 0 HA2.1 CA.1 4 4.130 45.437 1 T 4.770e+05 0.00e+00 a 0 HA3.1 CA.1 5 4.647 56.761 1 T 3.506e+05 0.00e+00 a 0 HA.5 CA.5 6 4.878 56.672 1 T 5.572e+05 0.00e+00 a 0 HA.2 CA.2 7 3.797 50.401 1 T 8.240e+05 0.00e+00 a 0 - - 8 4.196 65.567 1 T 1.189e+06 0.00e+00 a 0 HA.3 CA.3 9 3.081 39.831 1 T 6.898e+05 0.00e+00 a 0 HB3.5 CB.5 10 2.930 39.831 1 T 6.210e+05 0.00e+00 a 0 HB2.5 CB.5 11 2.824 37.729 1 T 5.523e+05 0.00e+00 a 0 HB3.6 CB.6 12 1.697 32.006 1 T 5.102e+05 0.00e+00 a 0 HB2.3 CB.3 13 2.322 32.006 1 T 7.583e+05 0.00e+00 a 0 HB3.3 CB.3 14 4.121 64.182 1 T 8.508e+05 0.00e+00 a 0 HB3.2 CB.2 15 2.492 37.698 1 T 6.077e+05 0.00e+00 a 0 HB2.6 CB.6 16 1.313 43.071 1 T 6.992e+05 0.00e+00 a 0 HG.4 - 17 1.419 43.097 1 T 7.007e+05 0.00e+00 a 0 HB2.4 CB.4 18 1.315 26.691 1 T 1.892e+05 0.00e+00 a 0 HG.4 CG.4 19 2.036 28.186 1 T 8.544e+05 0.00e+00 a 0 HG3.3 CG.3 20 1.879 28.223 1 T 4.878e+05 0.00e+00 a 0 HG2.3 CG.3 21 3.597 50.410 1 T 8.573e+05 0.00e+00 a 0 - CD.3 22 0.790 22.782 1 T 2.355e+05 0.00e+00 a 0 QD2.4 CD2.4 23 0.729 22.918 1 T 3.064e+06 0.00e+00 a 0 QD1.4 CD1.4 ; 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 . . . . . . . 30343 3 2 . . C 13 C . . 160 . . . . . . . 30343 3 stop_ save_