data_30341 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30341 _Entry.Title ; PawL-Derived Peptide PLP-2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-09-06 _Entry.Accession_date 2017-09-06 _Entry.Last_release_date 2017-09-25 _Entry.Original_release_date 2017-09-25 _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. . . . 30341 2 J. Mylne J. S. . . 30341 3 M. Howard M. J. . . 30341 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DE NOVO PROTEIN' . 30341 'buried peptide' . 30341 'cyclic peptide' . 30341 orbitide . 30341 'plant peptide' . 30341 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30341 spectral_peak_list 4 30341 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 26 30341 '1H chemical shifts' 55 30341 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 2017-09-06 update BMRB 'update entry citation' 30341 1 . . 2018-03-01 2017-09-06 original author 'original release' 30341 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6AXI 'BMRB Entry Tracking System' 30341 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30341 _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. . . 30341 1 2 Jingjing Zhang J. . . . 30341 1 3 Nicolas Taylor N. L. . . 30341 1 4 Mark Howard M. J. . . 30341 1 5 Oliver Berkowitz O. . . . 30341 1 6 Aleksandra Debowski A. W. . . 30341 1 7 Bahar Behsaz B. . . . 30341 1 8 James Whelan J. . . . 30341 1 9 Pavel Pevzner P. A. . . 30341 1 10 Joshua Mylne J. S. . . 30341 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30341 _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 . . . . . . 30341 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30341 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ASP-LEU-PHE-VAL-PRO-PRO-ILE-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 ; DLFVPPID ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 8 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 915.041 _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 ASP . 30341 1 2 2 LEU . 30341 1 3 3 PHE . 30341 1 4 4 VAL . 30341 1 5 5 PRO . 30341 1 6 6 PRO . 30341 1 7 7 ILE . 30341 1 8 8 ASP . 30341 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 . ASP 1 1 30341 1 . LEU 2 2 30341 1 . PHE 3 3 30341 1 . VAL 4 4 30341 1 . PRO 5 5 30341 1 . PRO 6 6 30341 1 . ILE 7 7 30341 1 . ASP 8 8 30341 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 30341 _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 . . . . . . . . . . . . . 30341 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 30341 _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' . . . . . . . . . . . . . . . . 30341 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30341 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '2.0 mg/mL NA PLP-2, 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-2 'natural abundance' . . 1 $entity_1 . . 2.0 . . mg/mL 0.2 . . . 30341 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 30341 _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 30341 1 pressure 1 . atm 30341 1 temperature 298 . K 30341 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30341 _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 . . 30341 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30341 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30341 _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' . . 30341 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30341 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30341 _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' . . 30341 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30341 3 'structure calculation' 30341 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 30341 _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 30341 _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 . . . 30341 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 30341 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30341 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30341 1 3 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30341 1 4 '2D 1H-13C HMBC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30341 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30341 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 30341 _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 . . . . . 30341 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30341 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 30341 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 30341 1 2 '2D 1H-1H NOESY' . . . 30341 1 3 '2D 1H-1H COSY' . . . 30341 1 4 '2D 1H-13C HMBC' . . . 30341 1 5 '2D 1H-13C HSQC' . . . 30341 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 ASP HA H 1 4.200 0.001 . 1 . . 6 . A 1 ASP HA . 30341 1 2 . 1 1 1 1 ASP HB2 H 1 2.685 0.005 . 2 . . 18 . A 1 ASP HB2 . 30341 1 3 . 1 1 1 1 ASP HB3 H 1 2.910 0.002 . 2 . . 19 . A 1 ASP HB3 . 30341 1 4 . 1 1 1 1 ASP H H 1 8.204 0.0 . 1 . . 5 . A 1 ASP H . 30341 1 5 . 1 1 1 1 ASP C C 13 170.591 . . 1 . . 51 . A 1 ASP C . 30341 1 6 . 1 1 1 1 ASP CB C 13 36.483 . . 1 . . 67 . A 1 ASP CB . 30341 1 7 . 1 1 2 2 LEU H H 1 7.473 0.001 . 1 . . 9 . A 2 LEU H . 30341 1 8 . 1 1 2 2 LEU HA H 1 4.202 0.003 . 1 . . 10 . A 2 LEU HA . 30341 1 9 . 1 1 2 2 LEU HB2 H 1 2.352 0.003 . 2 . . 27 . A 2 LEU HB2 . 30341 1 10 . 1 1 2 2 LEU HB3 H 1 1.353 0.007 . 2 . . 38 . A 2 LEU HB3 . 30341 1 11 . 1 1 2 2 LEU HG H 1 1.743 0.004 . 1 . . 45 . A 2 LEU HG . 30341 1 12 . 1 1 2 2 LEU HD11 H 1 0.871 0.006 . 1 . . 39 . A 2 LEU HD11 . 30341 1 13 . 1 1 2 2 LEU HD12 H 1 0.871 0.006 . 1 . . 39 . A 2 LEU HD12 . 30341 1 14 . 1 1 2 2 LEU HD13 H 1 0.871 0.006 . 1 . . 39 . A 2 LEU HD13 . 30341 1 15 . 1 1 2 2 LEU CA C 13 52.288 0.029 . 1 . . 55 . A 2 LEU CA . 30341 1 16 . 1 1 2 2 LEU CB C 13 41.259 . . 1 . . 77 . A 2 LEU CB . 30341 1 17 . 1 1 2 2 LEU CG C 13 25.386 . . 1 . . 76 . A 2 LEU CG . 30341 1 18 . 1 1 3 3 PHE H H 1 7.899 0.001 . 1 . . 11 . A 3 PHE H . 30341 1 19 . 1 1 3 3 PHE HA H 1 4.287 0.002 . 1 . . 12 . A 3 PHE HA . 30341 1 20 . 1 1 3 3 PHE HB2 H 1 2.933 0.002 . 2 . . 22 . A 3 PHE HB2 . 30341 1 21 . 1 1 3 3 PHE HB3 H 1 2.998 0.005 . 2 . . 23 . A 3 PHE HB3 . 30341 1 22 . 1 1 3 3 PHE HD1 H 1 7.033 0.002 . 1 . . 29 . A 3 PHE HD1 . 30341 1 23 . 1 1 3 3 PHE HD2 H 1 7.033 0.002 . 1 . . 29 . A 3 PHE HD2 . 30341 1 24 . 1 1 3 3 PHE HE1 H 1 7.120 0.001 . 1 . . 28 . A 3 PHE HE1 . 30341 1 25 . 1 1 3 3 PHE HE2 H 1 7.120 0.001 . 1 . . 28 . A 3 PHE HE2 . 30341 1 26 . 1 1 3 3 PHE HZ H 1 7.204 0.003 . 1 . . 30 . A 3 PHE HZ . 30341 1 27 . 1 1 3 3 PHE C C 13 173.620 . . 1 . . 48 . A 3 PHE C . 30341 1 28 . 1 1 3 3 PHE CA C 13 58.043 . . 1 . . 58 . A 3 PHE CA . 30341 1 29 . 1 1 3 3 PHE CB C 13 38.831 . . 1 . . 64 . A 3 PHE CB . 30341 1 30 . 1 1 3 3 PHE CZ C 13 127.958 . . 1 . . 75 . A 3 PHE CZ . 30341 1 31 . 1 1 4 4 VAL H H 1 7.276 0.001 . 1 . . 7 . A 4 VAL H . 30341 1 32 . 1 1 4 4 VAL HA H 1 4.012 0.003 . 1 . . 8 . A 4 VAL HA . 30341 1 33 . 1 1 4 4 VAL HB H 1 1.946 0.001 . 1 . . 24 . A 4 VAL HB . 30341 1 34 . 1 1 4 4 VAL HG11 H 1 0.845 . . 2 . . 25 . A 4 VAL HG11 . 30341 1 35 . 1 1 4 4 VAL HG12 H 1 0.845 . . 2 . . 25 . A 4 VAL HG12 . 30341 1 36 . 1 1 4 4 VAL HG13 H 1 0.845 . . 2 . . 25 . A 4 VAL HG13 . 30341 1 37 . 1 1 4 4 VAL HG21 H 1 0.886 0.002 . 2 . . 26 . A 4 VAL HG21 . 30341 1 38 . 1 1 4 4 VAL HG22 H 1 0.886 0.002 . 2 . . 26 . A 4 VAL HG22 . 30341 1 39 . 1 1 4 4 VAL HG23 H 1 0.886 0.002 . 2 . . 26 . A 4 VAL HG23 . 30341 1 40 . 1 1 4 4 VAL C C 13 172.944 0.006 . 1 . . 47 . A 4 VAL C . 30341 1 41 . 1 1 4 4 VAL CA C 13 56.892 . . 1 . . 56 . A 4 VAL CA . 30341 1 42 . 1 1 5 5 PRO HA H 1 4.854 0.003 . 1 . . 34 . A 5 PRO HA . 30341 1 43 . 1 1 5 5 PRO HB2 H 1 2.319 0.002 . 1 . . 36 . A 5 PRO HB2 . 30341 1 44 . 1 1 5 5 PRO HG2 H 1 1.791 0.004 . 1 . . 37 . A 5 PRO HG2 . 30341 1 45 . 1 1 5 5 PRO HD2 H 1 3.625 0.001 . 1 . . 35 . A 5 PRO HD2 . 30341 1 46 . 1 1 5 5 PRO CA C 13 60.061 . . 1 . . 60 . A 5 PRO CA . 30341 1 47 . 1 1 5 5 PRO CB C 13 31.948 0.0 . 1 . . 71 . A 5 PRO CB . 30341 1 48 . 1 1 5 5 PRO CG C 13 22.982 0.016 . 1 . . 72 . A 5 PRO CG . 30341 1 49 . 1 1 5 5 PRO CD C 13 47.620 . . 1 . . 65 . A 5 PRO CD . 30341 1 50 . 1 1 6 6 PRO HA H 1 4.639 0.003 . 1 . . 15 . A 6 PRO HA . 30341 1 51 . 1 1 6 6 PRO HB2 H 1 1.774 0.001 . 2 . . 16 . A 6 PRO HB2 . 30341 1 52 . 1 1 6 6 PRO HB3 H 1 1.937 0.004 . 2 . . 32 . A 6 PRO HB3 . 30341 1 53 . 1 1 6 6 PRO HG2 H 1 2.133 0.001 . 2 . . 31 . A 6 PRO HG2 . 30341 1 54 . 1 1 6 6 PRO HG3 H 1 1.999 0.001 . 2 . . 44 . A 6 PRO HG3 . 30341 1 55 . 1 1 6 6 PRO HD2 H 1 3.565 0.002 . 1 . . 33 . A 6 PRO HD2 . 30341 1 56 . 1 1 6 6 PRO CA C 13 60.875 . . 1 . . 61 . A 6 PRO CA . 30341 1 57 . 1 1 6 6 PRO CB C 13 33.901 . . 1 . . 69 . A 6 PRO CB . 30341 1 58 . 1 1 6 6 PRO CG C 13 26.734 . . 1 . . 78 . A 6 PRO CG . 30341 1 59 . 1 1 6 6 PRO CD C 13 48.094 . . 1 . . 66 . A 6 PRO CD . 30341 1 60 . 1 1 7 7 ILE H H 1 7.981 0.001 . 1 . . 13 . A 7 ILE H . 30341 1 61 . 1 1 7 7 ILE HA H 1 4.299 0.002 . 1 . . 14 . A 7 ILE HA . 30341 1 62 . 1 1 7 7 ILE HB H 1 1.570 0.003 . 1 . . 41 . A 7 ILE HB . 30341 1 63 . 1 1 7 7 ILE HG12 H 1 0.869 0.0 . 2 . . 40 . A 7 ILE HG12 . 30341 1 64 . 1 1 7 7 ILE HG13 H 1 0.784 0.005 . 2 . . 43 . A 7 ILE HG13 . 30341 1 65 . 1 1 7 7 ILE HG21 H 1 0.719 0.003 . 1 . . 42 . A 7 ILE HG21 . 30341 1 66 . 1 1 7 7 ILE HG22 H 1 0.719 0.003 . 1 . . 42 . A 7 ILE HG22 . 30341 1 67 . 1 1 7 7 ILE HG23 H 1 0.719 0.003 . 1 . . 42 . A 7 ILE HG23 . 30341 1 68 . 1 1 7 7 ILE HD11 H 1 1.322 0.002 . 1 . . 46 . A 7 ILE HD11 . 30341 1 69 . 1 1 7 7 ILE HD12 H 1 1.322 0.002 . 1 . . 46 . A 7 ILE HD12 . 30341 1 70 . 1 1 7 7 ILE HD13 H 1 1.322 0.002 . 1 . . 46 . A 7 ILE HD13 . 30341 1 71 . 1 1 7 7 ILE C C 13 171.788 . . 1 . . 49 . A 7 ILE C . 30341 1 72 . 1 1 7 7 ILE CA C 13 57.552 . . 1 . . 59 . A 7 ILE CA . 30341 1 73 . 1 1 7 7 ILE CB C 13 39.939 0.045 . 1 . . 73 . A 7 ILE CB . 30341 1 74 . 1 1 7 7 ILE CG1 C 13 23.209 . . 1 . . 79 . A 7 ILE CG1 . 30341 1 75 . 1 1 7 7 ILE CG2 C 13 16.618 . . 1 . . 52 . A 7 ILE CG2 . 30341 1 76 . 1 1 8 8 ASP H H 1 9.004 0.001 . 1 . . 1 . A 8 ASP H . 30341 1 77 . 1 1 8 8 ASP HA H 1 3.896 0.003 . 1 . . 4 . A 8 ASP HA . 30341 1 78 . 1 1 8 8 ASP HB2 H 1 2.602 0.003 . 2 . . 20 . A 8 ASP HB2 . 30341 1 79 . 1 1 8 8 ASP HB3 H 1 2.913 0.008 . 2 . . 21 . A 8 ASP HB3 . 30341 1 80 . 1 1 8 8 ASP CA C 13 53.386 0.03 . 1 . . 57 . A 8 ASP CA . 30341 1 81 . 1 1 8 8 ASP CB C 13 35.775 0.016 . 1 . . 68 . A 8 ASP CB . 30341 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 30341 _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 4 _Spectral_peak_list.Experiment_name '2D 1H-13C HMBC' _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 7.274 172.938 1 T 9.386e+05 0.00e+00 a 0 H.4 C.4 2 7.898 173.620 1 T 9.341e+05 0.00e+00 a 0 H.3 C.3 3 7.980 171.788 1 T 7.489e+05 0.00e+00 a 0 H.7 C.7 5 7.473 126.110 1 T 7.022e+05 0.00e+00 a 0 H.2 - 6 7.274 129.888 1 T 3.487e+06 0.00e+00 a 0 H.4 - 7 8.204 170.591 1 T 8.307e+05 0.00e+00 a 0 H.1 C.1 8 4.011 172.949 1 T 5.979e+05 0.00e+00 a 0 HA.4 C.4 9 4.011 171.645 1 T 7.919e+05 0.00e+00 a 0 - - 10 2.526 41.220 1 T 8.779e+06 0.00e+00 a 0 - - 11 2.637 41.343 1 T 1.333e+06 0.00e+00 a 0 - - 12 2.415 41.343 1 T 9.800e+05 0.00e+00 a 0 - - 13 0.857 33.896 1 T 6.534e+06 0.00e+00 a 0 - - 14 0.865 56.984 1 T 9.491e+06 0.00e+00 a 0 - - 15 7.200 38.895 1 T 1.962e+06 0.00e+00 a 0 HZ.3 - 16 1.438 33.569 1 T 5.154e+06 0.00e+00 a 0 - - 17 2.679 174.553 1 T 2.088e+06 0.00e+00 a 0 HB2.1 - 18 2.603 173.799 1 T 1.815e+06 0.00e+00 a 0 HB2.8 - 19 2.920 139.513 1 T 1.281e+06 0.00e+00 a 0 - - 20 2.920 130.460 1 T 1.861e+06 0.00e+00 a 0 - - 21 1.437 152.236 1 T 4.642e+06 0.00e+00 a 0 - - 22 2.588 53.416 1 T 1.172e+06 0.00e+00 a 0 - CA.8 23 2.684 52.259 1 T 1.325e+06 0.00e+00 a 0 HB2.1 CA.2 24 2.991 38.831 1 T 2.791e+05 0.00e+00 a 0 - - 28 0.614 16.576 1 T 8.408e+05 0.00e+00 a 0 - - 29 0.816 16.576 1 T 9.473e+05 0.00e+00 a 0 - - 30 0.673 13.247 1 T 1.023e+06 0.00e+00 a 0 - - 31 1.436 72.276 1 T 6.808e+06 0.00e+00 a 0 - - 32 4.627 27.080 1 T 6.161e+05 0.00e+00 a 0 - - 33 4.855 22.998 1 T 8.860e+05 0.00e+00 a 0 - - 34 4.845 31.948 1 T 6.585e+05 0.00e+00 a 0 - - 35 2.890 174.533 1 T 1.081e+06 0.00e+00 a 0 - - 36 0.770 57.774 1 T 9.770e+05 0.00e+00 a 0 - - 37 0.779 39.910 1 T 4.628e+06 0.00e+00 a 0 HG13.7 CB.7 38 0.791 36.018 1 T 1.558e+06 0.00e+00 a 0 - - 39 0.718 40.002 1 T 6.184e+06 0.00e+00 a 0 QG2.7 CB.7 40 0.883 41.228 1 T 5.580e+06 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 . . 30341 1 2 . . C 13 C . . 210 ppm . . . 105 . . 30341 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 30341 _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-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 0.713 16.618 1 T -2.400e+06 0.00e+00 a 0 QG2.7 CG2.7 2 0.783 13.207 1 T -2.871e+06 0.00e+00 a 0 - - 3 1.438 33.569 1 T -1.565e+06 0.00e+00 a 0 - - 4 0.661 24.099 1 T -1.175e+06 0.00e+00 a 0 - - 5 0.889 24.941 1 T -3.012e+06 0.00e+00 a 0 QG2.4 - 6 0.888 17.495 1 T -8.962e+05 0.00e+00 a 0 QG2.4 - 7 4.196 52.317 1 T -1.796e+06 0.00e+00 a 0 HA.2 CA.2 8 4.010 56.892 1 T -1.067e+06 0.00e+00 a 0 HA.4 CA.4 9 3.890 53.356 1 T -9.192e+05 0.00e+00 a 0 HA.8 CA.8 10 4.295 57.552 1 T -1.856e+06 0.00e+00 a 0 HA.7 CA.7 11 4.285 58.043 1 T -1.017e+06 0.00e+00 a 0 HA.3 CA.3 12 4.634 60.875 1 T -1.526e+06 0.00e+00 a 0 HA.6 CA.6 13 4.853 60.061 1 T -1.276e+06 0.00e+00 a 0 HA.5 CA.5 15 2.991 38.831 1 T -9.525e+05 0.00e+00 a 0 HB3.3 CB.3 16 2.930 38.831 1 T -8.364e+05 0.00e+00 a 0 HB2.3 CB.3 17 2.528 41.396 1 T -3.519e+07 0.00e+00 a 0 - - 18 3.317 47.632 1 T -1.091e+06 0.00e+00 a 0 - - 19 3.623 47.620 1 T -1.086e+06 0.00e+00 a 0 HD2.5 CD.5 21 3.446 48.115 1 T -1.265e+06 0.00e+00 a 0 - - 22 3.562 48.094 1 T -1.335e+06 0.00e+00 a 0 HD2.6 CD.6 23 2.692 36.483 1 T -9.347e+05 0.00e+00 a 0 HB2.1 CB.1 24 2.909 36.483 1 T -8.652e+05 0.00e+00 a 0 HB3.1 CB.1 25 2.597 35.790 1 T -6.317e+05 0.00e+00 a 0 HB2.8 CB.8 26 2.925 35.759 1 T -6.293e+05 0.00e+00 a 0 HB3.8 CB.8 27 1.939 33.901 1 T -7.659e+05 0.00e+00 a 0 HB3.6 CB.6 28 1.785 31.980 1 T -6.990e+05 0.00e+00 a 0 HG2.5 - 29 2.317 31.948 1 T -6.828e+05 0.00e+00 a 0 HB2.5 CB.5 30 1.794 22.966 1 T -1.011e+06 0.00e+00 a 0 HG2.5 CG.5 31 1.923 27.091 1 T -1.101e+06 0.00e+00 a 0 - - 32 1.564 39.903 1 T -8.544e+05 0.00e+00 a 0 HB.7 CB.7 33 7.209 130.458 1 T -1.890e+06 0.00e+00 a 0 HZ.3 - 34 7.272 129.842 1 T -2.425e+06 0.00e+00 a 0 - - 35 7.202 127.958 1 T -1.097e+06 0.00e+00 a 0 HZ.3 CZ.3 36 0.823 12.823 1 T -1.055e+06 0.00e+00 a 0 - - 37 0.901 20.622 1 T -1.598e+06 0.00e+00 a 0 - - 38 0.924 22.319 1 T -9.577e+05 0.00e+00 a 0 - - 39 0.865 22.678 1 T -2.554e+06 0.00e+00 a 0 - - 40 0.842 24.636 1 T -1.511e+06 0.00e+00 a 0 - - 41 1.740 25.386 1 T -7.452e+05 0.00e+00 a 0 HG.2 CG.2 42 0.614 16.576 1 T 1.818e+03 0.00e+00 a 0 - - 43 4.627 27.080 1 T -4.348e+04 0.00e+00 a 0 - - 44 4.855 22.998 1 T 1.868e+04 0.00e+00 a 0 HA.5 CG.5 45 4.845 31.948 1 T -4.562e+04 0.00e+00 a 0 HA.5 CB.5 46 1.349 41.259 1 T -6.219e+05 0.00e+00 a 0 HB3.2 CB.2 47 1.257 30.654 1 T -5.798e+05 0.00e+00 a 0 - - 48 2.131 26.734 1 T -7.014e+05 0.00e+00 a 0 HG2.6 CG.6 49 0.754 23.516 1 T -1.239e+06 0.00e+00 a 0 - - 50 0.791 23.209 1 T -1.240e+06 0.00e+00 a 0 HG13.7 CG1.7 ; 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 . . 30341 2 2 . . C 13 C . . 160 ppm . . . 80 . . 30341 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 30341 _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 NOESY' _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 9.004 4.302 1 T -5.449e+06 0.00e+00 a 0 H.8 HA.7 2 9.004 3.898 1 T -5.241e+06 0.00e+00 a 0 H.8 HA.8 3 8.203 4.200 1 T -4.585e+06 0.00e+00 a 0 - - 4 7.983 4.640 1 T -5.209e+06 0.00e+00 a 0 H.7 HA.6 5 7.900 4.199 1 T -4.842e+06 0.00e+00 a 0 H.3 HA.2 6 7.276 4.287 1 T -7.602e+05 0.00e+00 a 0 H.4 HA.3 7 7.981 7.474 1 T -7.888e+05 0.00e+00 a 0 H.7 H.2 8 8.203 7.471 1 T -2.683e+06 0.00e+00 a 0 H.1 H.2 9 8.281 7.529 1 T -2.564e+06 0.00e+00 a 0 - - 10 7.371 6.914 1 T -1.533e+06 0.00e+00 a 0 - - 11 7.864 7.589 1 T -2.974e+06 0.00e+00 a 0 - - 12 7.863 6.914 1 T -7.465e+05 0.00e+00 a 0 - - 13 8.777 7.576 1 T -2.247e+06 0.00e+00 a 0 - - 14 7.898 7.279 1 T -5.572e+06 0.00e+00 a 0 H.3 H.4 15 7.981 4.301 1 T -1.968e+06 0.00e+00 a 0 H.7 HA.7 16 8.204 3.896 1 T -1.482e+06 0.00e+00 a 0 H.1 HA.8 17 7.473 4.202 1 T -2.521e+06 0.00e+00 a 0 H.2 HA.2 18 7.276 4.018 1 T -1.297e+06 0.00e+00 a 0 H.4 HA.4 19 7.898 4.286 1 T -1.671e+06 0.00e+00 a 0 H.3 HA.3 20 7.898 3.003 1 T -2.214e+06 0.00e+00 a 0 H.3 HB3.3 21 7.898 2.935 1 T -1.475e+06 0.00e+00 a 0 H.3 HB2.3 22 8.204 2.911 1 T -3.241e+06 0.00e+00 a 0 H.1 HB3.1 23 8.204 2.686 1 T -1.082e+06 0.00e+00 a 0 H.1 HB2.1 24 8.204 2.602 1 T -1.838e+06 0.00e+00 a 0 H.1 HB2.8 25 7.981 2.354 1 T -1.165e+06 0.00e+00 a 0 H.7 HB2.2 26 7.898 2.352 1 T -8.348e+05 0.00e+00 a 0 H.3 HB2.2 27 7.473 2.352 1 T -1.998e+06 0.00e+00 a 0 H.2 HB2.2 29 7.276 2.935 1 T -1.206e+06 0.00e+00 a 0 H.4 HB2.3 30 7.276 2.998 1 T -1.350e+06 0.00e+00 a 0 H.4 HB3.3 31 9.004 2.605 1 T -6.438e+05 0.00e+00 a 0 H.8 HB2.8 32 9.004 2.906 1 T -5.120e+05 0.00e+00 a 0 H.8 HB3.8 33 9.004 1.572 1 T -1.074e+06 0.00e+00 a 0 H.8 HB.7 34 7.981 1.570 1 T -9.794e+05 0.00e+00 a 0 H.7 HB.7 35 7.981 1.786 1 T -8.517e+05 0.00e+00 a 0 H.7 HG2.5 36 7.981 1.332 1 T -6.753e+05 0.00e+00 a 0 - - 37 7.981 0.867 1 T -1.147e+06 0.00e+00 a 0 H.7 QD1.2 38 7.899 0.867 1 T -1.323e+06 0.00e+00 a 0 H.3 QD1.2 39 7.899 1.348 1 T -2.173e+06 0.00e+00 a 0 H.3 HB3.2 40 7.473 1.348 1 T -9.200e+05 0.00e+00 a 0 H.2 HB3.2 41 7.275 1.347 1 T -1.396e+06 0.00e+00 a 0 H.4 HB3.2 42 7.473 1.741 1 T -1.721e+06 0.00e+00 a 0 - - 43 7.275 1.945 1 T -1.429e+06 0.00e+00 a 0 H.4 HB.4 44 4.206 1.747 1 T -9.784e+05 0.00e+00 a 0 HA.2 HG.2 45 4.300 1.321 1 T -1.231e+06 0.00e+00 a 0 HA.7 QD1.7 47 4.013 3.568 1 T -2.005e+06 0.00e+00 a 0 HA.4 HD2.6 48 3.899 2.912 1 T -2.353e+06 0.00e+00 a 0 HA.8 HB3.1 49 3.899 2.621 1 T -1.228e+06 0.00e+00 a 0 - - 50 4.199 2.909 1 T -2.937e+06 0.00e+00 a 0 HA.1 HB3.1 51 4.202 2.679 1 T -2.115e+06 0.00e+00 a 0 HA.1 HB2.1 52 4.289 2.344 1 T -1.995e+06 0.00e+00 a 0 HA.3 HB2.2 53 4.854 4.009 1 T -7.894e+06 0.00e+00 a 0 HA.5 HA.4 54 4.513 4.011 1 T -2.995e+06 0.00e+00 a 0 - - 55 4.639 2.134 1 T -2.851e+06 0.00e+00 a 0 HA.6 HG2.6 57 4.528 2.351 1 T -1.217e+06 0.00e+00 a 0 - - 60 4.854 3.564 1 T -4.697e+06 0.00e+00 a 0 HA.5 HD2.6 61 4.854 3.452 1 T -3.944e+06 0.00e+00 a 0 - - 64 4.640 3.564 1 T -6.330e+05 0.00e+00 a 0 HA.6 HD2.6 65 4.854 2.322 1 T -2.894e+06 0.00e+00 a 0 HA.5 HB2.5 66 4.854 1.797 1 T -2.766e+06 0.00e+00 a 0 HA.5 HG2.5 67 4.636 1.773 1 T -3.995e+06 0.00e+00 a 0 HA.6 HB2.6 68 4.299 1.571 1 T -3.153e+06 0.00e+00 a 0 HA.7 HB.7 70 4.201 0.863 1 T -4.101e+06 0.00e+00 a 0 HA.2 QD1.2 72 3.625 0.885 1 T -2.215e+06 0.00e+00 a 0 HD2.5 QG2.4 73 4.197 1.353 1 T -3.221e+06 0.00e+00 a 0 HA.2 HB3.2 75 7.983 2.132 1 T -3.693e+05 0.00e+00 a 0 H.7 HG2.6 76 9.000 1.320 1 T -5.204e+05 0.00e+00 a 0 H.8 QD1.7 77 4.636 1.933 1 T -6.349e+05 0.00e+00 a 0 HA.6 HB3.6 78 4.636 1.998 1 T -6.843e+05 0.00e+00 a 0 HA.6 HG3.6 79 4.856 1.933 1 T -5.053e+05 0.00e+00 a 0 HA.5 HB3.6 80 4.856 1.998 1 T -4.453e+05 0.00e+00 a 0 HA.5 HG3.6 81 4.409 1.933 1 T -2.046e+06 0.00e+00 a 0 - - 82 4.549 2.161 1 T -2.147e+06 0.00e+00 a 0 - - 83 4.205 2.354 1 T -1.102e+06 0.00e+00 a 0 HA.2 HB2.2 84 2.321 1.786 1 T -1.291e+07 0.00e+00 a 0 HB2.5 HG2.5 85 4.285 2.929 1 T -3.110e+06 0.00e+00 a 0 HA.3 HB2.3 86 4.285 3.005 1 T -1.357e+06 0.00e+00 a 0 HA.3 HB3.3 87 4.289 1.945 1 T -1.512e+06 0.00e+00 a 0 HA.3 HB.4 88 2.351 1.553 1 T -5.681e+06 0.00e+00 a 0 - - 89 4.527 2.717 1 T -2.127e+06 0.00e+00 a 0 - - 90 4.080 3.663 1 T -4.026e+06 0.00e+00 a 0 - - 91 8.800 6.877 1 T -1.575e+06 0.00e+00 a 0 - - 92 8.282 7.200 1 T -2.351e+06 0.00e+00 a 0 - - 93 5.008 4.131 1 T -3.321e+06 0.00e+00 a 0 - - 94 4.297 3.560 1 T -3.359e+06 0.00e+00 a 0 - - 95 4.299 3.719 1 T -2.447e+06 0.00e+00 a 0 - - 96 4.298 0.869 1 T -2.798e+06 0.00e+00 a 0 HA.7 HG12.7 97 2.356 1.350 1 T -6.515e+06 0.00e+00 a 0 HB2.2 HB3.2 98 1.925 1.524 1 T -4.532e+06 0.00e+00 a 0 - - 99 1.950 0.866 1 T -6.887e+06 0.00e+00 a 0 - - 100 1.789 0.722 1 T -1.468e+06 0.00e+00 a 0 HG2.5 QG2.7 101 1.574 0.722 1 T -1.986e+06 0.00e+00 a 0 HB.7 QG2.7 102 7.204 7.035 1 T -3.347e+07 0.00e+00 a 0 - - 103 7.120 7.031 1 T -3.030e+07 0.00e+00 a 0 - - 104 7.899 7.474 1 T -6.156e+05 0.00e+00 a 0 - - 105 4.854 0.869 1 T -1.993e+06 0.00e+00 a 0 HA.5 QD1.2 106 4.010 0.867 1 T -4.092e+06 0.00e+00 a 0 - - 107 4.287 4.535 1 T -6.722e+06 0.00e+00 a 0 - - 108 4.298 0.722 1 T -1.404e+06 0.00e+00 a 0 HA.7 QG2.7 109 4.297 0.914 1 T -2.139e+06 0.00e+00 a 0 - - 113 2.930 2.352 1 T -2.740e+06 0.00e+00 a 0 - - 114 4.297 1.794 1 T -7.178e+05 0.00e+00 a 0 HA.7 HG2.5 ; 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 . . 30341 3 2 . . H 1 H . . 12 ppm . . . 4.7 . . 30341 3 stop_ save_ save_spectral_peak_list_4 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_4 _Spectral_peak_list.Entry_ID 30341 _Spectral_peak_list.ID 4 _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-1H TOCSY' _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 9.004 4.302 1 T -2.940e+05 0.00e+00 a 0 H.8 HA.7 2 9.004 3.898 1 T 1.709e+07 0.00e+00 a 0 H.8 HA.8 3 8.203 4.200 1 T 1.887e+07 0.00e+00 a 0 H.1 HA.1 4 7.274 4.011 1 T 2.278e+07 0.00e+00 a 0 H.4 HA.4 5 7.472 4.206 1 T 1.774e+07 0.00e+00 a 0 H.2 HA.2 6 7.898 4.292 1 T 2.670e+07 0.00e+00 a 0 H.3 HA.3 7 7.980 4.300 1 T 4.236e+07 0.00e+00 a 0 H.7 HA.7 8 4.642 1.773 1 T 2.416e+07 0.00e+00 a 0 HA.6 HB2.6 9 7.983 4.640 1 T -3.951e+05 0.00e+00 a 0 - - 10 7.900 4.199 1 T 1.080e+06 0.00e+00 a 0 - - 11 7.276 4.287 1 T -3.904e+05 0.00e+00 a 0 - - 12 8.203 2.688 1 T 2.862e+07 0.00e+00 a 0 H.1 HB2.1 13 8.203 2.908 1 T 2.613e+07 0.00e+00 a 0 H.1 HB3.1 14 9.004 2.604 1 T 1.653e+07 0.00e+00 a 0 H.8 HB2.8 15 9.006 2.909 1 T 1.396e+07 0.00e+00 a 0 H.8 HB3.8 16 7.900 2.934 1 T 3.138e+07 0.00e+00 a 0 H.3 HB2.3 17 7.900 2.995 1 T 3.074e+07 0.00e+00 a 0 H.3 HB3.3 18 7.278 1.948 1 T 1.357e+07 0.00e+00 a 0 H.4 HB.4 19 7.278 0.845 1 T 3.159e+07 0.00e+00 a 0 H.4 QG1.4 20 7.276 0.883 1 T 2.470e+07 0.00e+00 a 0 H.4 QG2.4 21 7.471 2.352 1 T 1.187e+07 0.00e+00 a 0 H.2 HB2.2 22 7.121 7.032 1 T 4.442e+07 0.00e+00 a 0 QE.3 QD.3 23 7.204 7.034 1 T 5.037e+07 0.00e+00 a 0 HZ.3 QD.3 24 2.134 1.774 1 T 8.204e+06 0.00e+00 a 0 HG2.6 HB2.6 25 4.643 2.133 1 T 1.455e+07 0.00e+00 a 0 HA.6 HG2.6 26 4.643 1.942 1 T 1.060e+07 0.00e+00 a 0 HA.6 HB3.6 27 4.641 3.564 1 T 5.080e+06 0.00e+00 a 0 HA.6 HD2.6 28 4.855 1.793 1 T 3.378e+07 0.00e+00 a 0 HA.5 HG2.5 29 4.855 2.316 1 T 2.051e+07 0.00e+00 a 0 HA.5 HB2.5 30 4.855 3.625 1 T 6.237e+06 0.00e+00 a 0 HA.5 HD2.5 31 3.626 1.794 1 T 2.347e+07 0.00e+00 a 0 HD2.5 HG2.5 32 4.204 2.353 1 T 1.195e+07 0.00e+00 a 0 HA.2 HB2.2 33 2.353 1.369 1 T 3.125e+06 0.00e+00 a 0 HB2.2 HB3.2 34 2.351 0.880 1 T 1.729e+07 0.00e+00 a 0 HB2.2 QD1.2 35 7.473 1.738 1 T 7.720e+06 0.00e+00 a 0 H.2 HG.2 36 7.473 1.356 1 T 7.428e+06 0.00e+00 a 0 H.2 HB3.2 37 7.473 0.879 1 T 1.083e+07 0.00e+00 a 0 H.2 QD1.2 38 1.738 0.879 1 T 3.164e+07 0.00e+00 a 0 - - 39 1.738 1.359 1 T 5.368e+06 0.00e+00 a 0 - - 40 7.980 1.571 1 T 8.547e+06 0.00e+00 a 0 H.7 HB.7 41 4.297 1.566 1 T 5.714e+06 0.00e+00 a 0 HA.7 HB.7 42 1.568 0.719 1 T 3.596e+07 0.00e+00 a 0 HB.7 QG2.7 43 7.981 0.719 1 T 1.300e+07 0.00e+00 a 0 H.7 QG2.7 44 0.719 0.781 1 T 7.085e+07 0.00e+00 a 0 QG2.7 HG13.7 45 7.982 0.785 1 T 2.938e+06 0.00e+00 a 0 H.7 HG13.7 46 7.981 7.474 1 T -1.348e+05 0.00e+00 a 0 - - 47 4.206 1.747 1 T 4.658e+06 0.00e+00 a 0 HA.2 HG.2 48 4.300 1.321 1 T 1.305e+06 0.00e+00 a 0 - - 49 4.013 1.779 1 T 2.063e+05 0.00e+00 a 0 - - 53 4.640 2.000 1 T 1.006e+07 0.00e+00 a 0 HA.6 HG3.6 54 7.983 2.132 1 T 2.304e+04 0.00e+00 a 0 - - 55 4.202 1.357 1 T 1.129e+07 0.00e+00 a 0 HA.2 HB3.2 56 7.981 1.324 1 T 2.116e+06 0.00e+00 a 0 H.7 QD1.7 57 7.981 0.869 1 T 2.254e+06 0.00e+00 a 0 H.7 HG12.7 59 4.287 1.931 1 T 1.114e+07 0.00e+00 a 0 - - 60 8.800 6.877 1 T 8.499e+04 0.00e+00 a 0 - - 61 8.282 7.200 1 T 6.406e+05 0.00e+00 a 0 - - 67 4.289 2.346 1 T 4.965e+06 0.00e+00 a 0 - - 68 4.012 0.866 1 T 3.034e+07 0.00e+00 a 0 - - 69 4.353 0.868 1 T 8.477e+06 0.00e+00 a 0 - - 72 2.930 2.352 1 T -7.515e+05 0.00e+00 a 0 - - 73 7.271 7.130 1 T 2.430e+06 0.00e+00 a 0 - - 74 7.482 7.315 1 T 6.931e+06 0.00e+00 a 0 - - 75 4.297 1.794 1 T 2.775e+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 . . 30341 4 2 . . H 1 H . . 12 ppm . . . 4.7 . . 30341 4 stop_ save_