data_34410 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34410 _Entry.Title ; Winter flounder 1a-1 in SDS micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-06-10 _Entry.Accession_date 2019-06-10 _Entry.Last_release_date 2019-10-24 _Entry.Original_release_date 2019-10-24 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _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_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 34410 stop_ 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. Clarke M. . . . 34410 2 A. Mason A. J. . . 34410 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID AMP . 34410 'ANTIMICROBIAL PROTEIN' . 34410 'Antimicrobial peptide' . 34410 'Winter Flounder' . 34410 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34410 spectral_peak_list 1 34410 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 157 34410 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 1 . . 2020-07-10 . original BMRB . 34410 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6RY9 . 34410 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34410 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Winter flounder 1a-1 in SDS micelles ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 . _Citation.Page_last . _Citation.Year . _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 M. Clarke M. . . . 34410 1 2 A. Mason A. J. . . 34410 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34410 _Assembly.ID 1 _Assembly.Name 'Pleurocidin-like prepropolypeptide' _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 . . . . . . 34410 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34410 _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 ; GRRKRKWLRRIGKGVKIIGG AALDHL ; _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 26 _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 2965.640 _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 . 34410 1 2 . ARG . 34410 1 3 . ARG . 34410 1 4 . LYS . 34410 1 5 . ARG . 34410 1 6 . LYS . 34410 1 7 . TRP . 34410 1 8 . LEU . 34410 1 9 . ARG . 34410 1 10 . ARG . 34410 1 11 . ILE . 34410 1 12 . GLY . 34410 1 13 . LYS . 34410 1 14 . GLY . 34410 1 15 . VAL . 34410 1 16 . LYS . 34410 1 17 . ILE . 34410 1 18 . ILE . 34410 1 19 . GLY . 34410 1 20 . GLY . 34410 1 21 . ALA . 34410 1 22 . ALA . 34410 1 23 . LEU . 34410 1 24 . ASP . 34410 1 25 . HIS . 34410 1 26 . LEU . 34410 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 34410 1 . ARG 2 2 34410 1 . ARG 3 3 34410 1 . LYS 4 4 34410 1 . ARG 5 5 34410 1 . LYS 6 6 34410 1 . TRP 7 7 34410 1 . LEU 8 8 34410 1 . ARG 9 9 34410 1 . ARG 10 10 34410 1 . ILE 11 11 34410 1 . GLY 12 12 34410 1 . LYS 13 13 34410 1 . GLY 14 14 34410 1 . VAL 15 15 34410 1 . LYS 16 16 34410 1 . ILE 17 17 34410 1 . ILE 18 18 34410 1 . GLY 19 19 34410 1 . GLY 20 20 34410 1 . ALA 21 21 34410 1 . ALA 22 22 34410 1 . LEU 23 23 34410 1 . ASP 24 24 34410 1 . HIS 25 25 34410 1 . LEU 26 26 34410 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 34410 _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 . 8265 organism . 'Pseudopleuronectes americanus' 'Winter flounder' . . Eukaryota Metazoa Pseudopleuronectes americanus . . . . . . . . . . . . . 34410 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 34410 _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' . . . . . . . . . . . . . . . . 34410 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34410 _Sample.ID 1 _Sample.Name . _Sample.Type micelle _Sample.Sub_type . _Sample.Details '0.5 mM NA WF 1a-1, 50 mM U-98% 2H deuterated sodium dodecyl sulphate (d-25) SDS, 0.05 w/w NA TSP, 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 'WF 1a-1' 'natural abundance' . . 1 $entity_1 . . 0.5 . . mM . . . . 34410 1 2 SDS 'U-98% SDS d25' . . . . . . 50 . . mM . . . . 34410 1 3 TSP 'natural abundance' . . . . . . 0.05 . . w/w . . . . 34410 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 34410 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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 7.0 . pH 34410 1 pressure 1 . atm 34410 1 temperature 298 . K 34410 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 34410 _Sample_condition_list.ID 2 _Sample_condition_list.Name . _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 7.0 . pH 34410 2 pressure 1 . atm 34410 2 temperature 298 . K 34410 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34410 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34410 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 34410 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34410 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 34410 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34410 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34410 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 34410 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'peak picking' 34410 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34410 _Software.ID 4 _Software.Type . _Software.Name DYNAMO _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio and Kuszewski' . . 34410 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 34410 4 . 'structure calculation' 34410 4 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 34410 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 34410 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 Avance . 600 . . . 34410 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 34410 _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 TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34410 1 2 '2D NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34410 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 34410 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 H 1 TSP 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34410 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 34410 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 TOCSY' . . . 34410 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 34410 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 2 2 ARG H H 1 7.228 . . . . . . . A 2 ARG H . 34410 1 2 . 1 . 1 2 2 ARG HA H 1 3.091 . . . . . . . A 2 ARG HA . 34410 1 3 . 1 . 1 2 2 ARG HB2 H 1 2.030 . . . . . . . A 2 ARG HB2 . 34410 1 4 . 1 . 1 2 2 ARG HB3 H 1 2.030 . . . . . . . A 2 ARG HB3 . 34410 1 5 . 1 . 1 2 2 ARG HG2 H 1 1.614 . . . . . . . A 2 ARG HG2 . 34410 1 6 . 1 . 1 2 2 ARG HG3 H 1 1.614 . . . . . . . A 2 ARG HG3 . 34410 1 7 . 1 . 1 3 3 ARG H H 1 8.035 . . . . . . . A 3 ARG H . 34410 1 8 . 1 . 1 3 3 ARG HA H 1 4.512 . . . . . . . A 3 ARG HA . 34410 1 9 . 1 . 1 3 3 ARG HB2 H 1 1.834 . . . . . . . A 3 ARG HB2 . 34410 1 10 . 1 . 1 3 3 ARG HB3 H 1 1.834 . . . . . . . A 3 ARG HB3 . 34410 1 11 . 1 . 1 3 3 ARG HG2 H 1 1.707 . . . . . . . A 3 ARG HG2 . 34410 1 12 . 1 . 1 3 3 ARG HG3 H 1 1.707 . . . . . . . A 3 ARG HG3 . 34410 1 13 . 1 . 1 3 3 ARG HD2 H 1 3.159 . . . . . . . A 3 ARG HD2 . 34410 1 14 . 1 . 1 3 3 ARG HD3 H 1 3.159 . . . . . . . A 3 ARG HD3 . 34410 1 15 . 1 . 1 4 4 LYS H H 1 8.075 . . . . . . . A 4 LYS H . 34410 1 16 . 1 . 1 4 4 LYS HA H 1 4.299 . . . . . . . A 4 LYS HA . 34410 1 17 . 1 . 1 4 4 LYS HG2 H 1 1.708 . . . . . . . A 4 LYS HG2 . 34410 1 18 . 1 . 1 4 4 LYS HG3 H 1 1.708 . . . . . . . A 4 LYS HG3 . 34410 1 19 . 1 . 1 4 4 LYS HD2 H 1 1.832 . . . . . . . A 4 LYS HD2 . 34410 1 20 . 1 . 1 4 4 LYS HD3 H 1 1.832 . . . . . . . A 4 LYS HD3 . 34410 1 21 . 1 . 1 4 4 LYS HE2 H 1 3.009 . . . . . . . A 4 LYS HE2 . 34410 1 22 . 1 . 1 4 4 LYS HE3 H 1 3.009 . . . . . . . A 4 LYS HE3 . 34410 1 23 . 1 . 1 5 5 ARG H H 1 7.153 . . . . . . . A 5 ARG H . 34410 1 24 . 1 . 1 5 5 ARG HA H 1 4.326 . . . . . . . A 5 ARG HA . 34410 1 25 . 1 . 1 5 5 ARG HB2 H 1 1.883 . . . . . . . A 5 ARG HB2 . 34410 1 26 . 1 . 1 5 5 ARG HB3 H 1 1.823 . . . . . . . A 5 ARG HB3 . 34410 1 27 . 1 . 1 5 5 ARG HG2 H 1 1.668 . . . . . . . A 5 ARG HG2 . 34410 1 28 . 1 . 1 5 5 ARG HG3 H 1 1.668 . . . . . . . A 5 ARG HG3 . 34410 1 29 . 1 . 1 5 5 ARG HD2 H 1 3.185 . . . . . . . A 5 ARG HD2 . 34410 1 30 . 1 . 1 5 5 ARG HD3 H 1 3.185 . . . . . . . A 5 ARG HD3 . 34410 1 31 . 1 . 1 6 6 LYS H H 1 7.911 . . . . . . . A 6 LYS H . 34410 1 32 . 1 . 1 6 6 LYS HA H 1 3.973 . . . . . . . A 6 LYS HA . 34410 1 33 . 1 . 1 6 6 LYS HG2 H 1 1.585 . . . . . . . A 6 LYS HG2 . 34410 1 34 . 1 . 1 6 6 LYS HG3 H 1 1.585 . . . . . . . A 6 LYS HG3 . 34410 1 35 . 1 . 1 6 6 LYS HD2 H 1 1.715 . . . . . . . A 6 LYS HD2 . 34410 1 36 . 1 . 1 6 6 LYS HD3 H 1 1.715 . . . . . . . A 6 LYS HD3 . 34410 1 37 . 1 . 1 6 6 LYS HE2 H 1 2.964 . . . . . . . A 6 LYS HE2 . 34410 1 38 . 1 . 1 6 6 LYS HE3 H 1 2.964 . . . . . . . A 6 LYS HE3 . 34410 1 39 . 1 . 1 7 7 TRP H H 1 7.429 . . . . . . . A 7 TRP H . 34410 1 40 . 1 . 1 7 7 TRP HA H 1 4.385 . . . . . . . A 7 TRP HA . 34410 1 41 . 1 . 1 7 7 TRP HB2 H 1 3.289 . . . . . . . A 7 TRP HB2 . 34410 1 42 . 1 . 1 7 7 TRP HB3 H 1 3.228 . . . . . . . A 7 TRP HB3 . 34410 1 43 . 1 . 1 8 8 LEU H H 1 8.372 . . . . . . . A 8 LEU H . 34410 1 44 . 1 . 1 8 8 LEU HA H 1 3.790 . . . . . . . A 8 LEU HA . 34410 1 45 . 1 . 1 8 8 LEU HG H 1 1.913 . . . . . . . A 8 LEU HG . 34410 1 46 . 1 . 1 8 8 LEU HD11 H 1 0.920 . . . . . . . A 8 LEU HD11 . 34410 1 47 . 1 . 1 8 8 LEU HD12 H 1 0.920 . . . . . . . A 8 LEU HD12 . 34410 1 48 . 1 . 1 8 8 LEU HD13 H 1 0.920 . . . . . . . A 8 LEU HD13 . 34410 1 49 . 1 . 1 8 8 LEU HD21 H 1 0.823 . . . . . . . A 8 LEU HD21 . 34410 1 50 . 1 . 1 8 8 LEU HD22 H 1 0.823 . . . . . . . A 8 LEU HD22 . 34410 1 51 . 1 . 1 8 8 LEU HD23 H 1 0.823 . . . . . . . A 8 LEU HD23 . 34410 1 52 . 1 . 1 9 9 ARG H H 1 8.536 . . . . . . . A 9 ARG H . 34410 1 53 . 1 . 1 9 9 ARG HA H 1 4.326 . . . . . . . A 9 ARG HA . 34410 1 54 . 1 . 1 9 9 ARG HB2 H 1 1.893 . . . . . . . A 9 ARG HB2 . 34410 1 55 . 1 . 1 9 9 ARG HB3 H 1 1.831 . . . . . . . A 9 ARG HB3 . 34410 1 56 . 1 . 1 9 9 ARG HG2 H 1 1.674 . . . . . . . A 9 ARG HG2 . 34410 1 57 . 1 . 1 9 9 ARG HG3 H 1 1.674 . . . . . . . A 9 ARG HG3 . 34410 1 58 . 1 . 1 9 9 ARG HD2 H 1 3.209 . . . . . . . A 9 ARG HD2 . 34410 1 59 . 1 . 1 9 9 ARG HD3 H 1 3.209 . . . . . . . A 9 ARG HD3 . 34410 1 60 . 1 . 1 10 10 ARG H H 1 8.061 . . . . . . . A 10 ARG H . 34410 1 61 . 1 . 1 10 10 ARG HA H 1 3.985 . . . . . . . A 10 ARG HA . 34410 1 62 . 1 . 1 10 10 ARG HB2 H 1 1.891 . . . . . . . A 10 ARG HB2 . 34410 1 63 . 1 . 1 10 10 ARG HB3 H 1 1.891 . . . . . . . A 10 ARG HB3 . 34410 1 64 . 1 . 1 10 10 ARG HG2 H 1 1.641 . . . . . . . A 10 ARG HG2 . 34410 1 65 . 1 . 1 10 10 ARG HG3 H 1 1.641 . . . . . . . A 10 ARG HG3 . 34410 1 66 . 1 . 1 10 10 ARG HD2 H 1 3.177 . . . . . . . A 10 ARG HD2 . 34410 1 67 . 1 . 1 10 10 ARG HD3 H 1 3.177 . . . . . . . A 10 ARG HD3 . 34410 1 68 . 1 . 1 11 11 ILE H H 1 8.202 . . . . . . . A 11 ILE H . 34410 1 69 . 1 . 1 11 11 ILE HA H 1 4.022 . . . . . . . A 11 ILE HA . 34410 1 70 . 1 . 1 11 11 ILE HB H 1 1.989 . . . . . . . A 11 ILE HB . 34410 1 71 . 1 . 1 11 11 ILE HG12 H 1 1.832 . . . . . . . A 11 ILE HG12 . 34410 1 72 . 1 . 1 11 11 ILE HG13 H 1 1.713 . . . . . . . A 11 ILE HG13 . 34410 1 73 . 1 . 1 11 11 ILE HD11 H 1 0.923 . . . . . . . A 11 ILE HD11 . 34410 1 74 . 1 . 1 11 11 ILE HD12 H 1 0.923 . . . . . . . A 11 ILE HD12 . 34410 1 75 . 1 . 1 11 11 ILE HD13 H 1 0.923 . . . . . . . A 11 ILE HD13 . 34410 1 76 . 1 . 1 12 12 GLY H H 1 8.103 . . . . . . . A 12 GLY H . 34410 1 77 . 1 . 1 12 12 GLY HA2 H 1 3.914 . . . . . . . A 12 GLY HA2 . 34410 1 78 . 1 . 1 12 12 GLY HA3 H 1 3.914 . . . . . . . A 12 GLY HA3 . 34410 1 79 . 1 . 1 13 13 LYS H H 1 8.284 . . . . . . . A 13 LYS H . 34410 1 80 . 1 . 1 13 13 LYS HA H 1 4.220 . . . . . . . A 13 LYS HA . 34410 1 81 . 1 . 1 13 13 LYS HG2 H 1 1.428 . . . . . . . A 13 LYS HG2 . 34410 1 82 . 1 . 1 13 13 LYS HG3 H 1 1.428 . . . . . . . A 13 LYS HG3 . 34410 1 83 . 1 . 1 13 13 LYS HD2 H 1 1.780 . . . . . . . A 13 LYS HD2 . 34410 1 84 . 1 . 1 13 13 LYS HD3 H 1 1.780 . . . . . . . A 13 LYS HD3 . 34410 1 85 . 1 . 1 13 13 LYS HE2 H 1 2.983 . . . . . . . A 13 LYS HE2 . 34410 1 86 . 1 . 1 13 13 LYS HE3 H 1 2.983 . . . . . . . A 13 LYS HE3 . 34410 1 87 . 1 . 1 14 14 GLY H H 1 8.249 . . . . . . . A 14 GLY H . 34410 1 88 . 1 . 1 14 14 GLY HA2 H 1 3.887 . . . . . . . A 14 GLY HA2 . 34410 1 89 . 1 . 1 14 14 GLY HA3 H 1 3.887 . . . . . . . A 14 GLY HA3 . 34410 1 90 . 1 . 1 15 15 VAL H H 1 8.558 . . . . . . . A 15 VAL H . 34410 1 91 . 1 . 1 15 15 VAL HA H 1 3.582 . . . . . . . A 15 VAL HA . 34410 1 92 . 1 . 1 15 15 VAL HB H 1 2.289 . . . . . . . A 15 VAL HB . 34410 1 93 . 1 . 1 15 15 VAL HG11 H 1 1.041 . . . . . . . A 15 VAL HG11 . 34410 1 94 . 1 . 1 15 15 VAL HG12 H 1 1.041 . . . . . . . A 15 VAL HG12 . 34410 1 95 . 1 . 1 15 15 VAL HG13 H 1 1.041 . . . . . . . A 15 VAL HG13 . 34410 1 96 . 1 . 1 15 15 VAL HG21 H 1 0.917 . . . . . . . A 15 VAL HG21 . 34410 1 97 . 1 . 1 15 15 VAL HG22 H 1 0.917 . . . . . . . A 15 VAL HG22 . 34410 1 98 . 1 . 1 15 15 VAL HG23 H 1 0.917 . . . . . . . A 15 VAL HG23 . 34410 1 99 . 1 . 1 16 16 LYS H H 1 7.437 . . . . . . . A 16 LYS H . 34410 1 100 . 1 . 1 16 16 LYS HG2 H 1 1.555 . . . . . . . A 16 LYS HG2 . 34410 1 101 . 1 . 1 16 16 LYS HG3 H 1 1.555 . . . . . . . A 16 LYS HG3 . 34410 1 102 . 1 . 1 16 16 LYS HE2 H 1 2.825 . . . . . . . A 16 LYS HE2 . 34410 1 103 . 1 . 1 16 16 LYS HE3 H 1 2.825 . . . . . . . A 16 LYS HE3 . 34410 1 104 . 1 . 1 17 17 ILE H H 1 8.118 . . . . . . . A 17 ILE H . 34410 1 105 . 1 . 1 17 17 ILE HA H 1 4.324 . . . . . . . A 17 ILE HA . 34410 1 106 . 1 . 1 17 17 ILE HG12 H 1 1.365 . . . . . . . A 17 ILE HG12 . 34410 1 107 . 1 . 1 17 17 ILE HG13 H 1 1.208 . . . . . . . A 17 ILE HG13 . 34410 1 108 . 1 . 1 18 18 ILE H H 1 7.791 . . . . . . . A 18 ILE H . 34410 1 109 . 1 . 1 18 18 ILE HA H 1 4.471 . . . . . . . A 18 ILE HA . 34410 1 110 . 1 . 1 18 18 ILE HB H 1 1.826 . . . . . . . A 18 ILE HB . 34410 1 111 . 1 . 1 18 18 ILE HG12 H 1 1.707 . . . . . . . A 18 ILE HG12 . 34410 1 112 . 1 . 1 18 18 ILE HD11 H 1 0.937 . . . . . . . A 18 ILE HD11 . 34410 1 113 . 1 . 1 18 18 ILE HD12 H 1 0.937 . . . . . . . A 18 ILE HD12 . 34410 1 114 . 1 . 1 18 18 ILE HD13 H 1 0.937 . . . . . . . A 18 ILE HD13 . 34410 1 115 . 1 . 1 19 19 GLY H H 1 8.090 . . . . . . . A 19 GLY H . 34410 1 116 . 1 . 1 19 19 GLY HA2 H 1 4.068 . . . . . . . A 19 GLY HA2 . 34410 1 117 . 1 . 1 19 19 GLY HA3 H 1 4.068 . . . . . . . A 19 GLY HA3 . 34410 1 118 . 1 . 1 20 20 GLY H H 1 8.161 . . . . . . . A 20 GLY H . 34410 1 119 . 1 . 1 20 20 GLY HA2 H 1 3.834 . . . . . . . A 20 GLY HA2 . 34410 1 120 . 1 . 1 20 20 GLY HA3 H 1 3.834 . . . . . . . A 20 GLY HA3 . 34410 1 121 . 1 . 1 21 21 ALA H H 1 8.566 . . . . . . . A 21 ALA H . 34410 1 122 . 1 . 1 21 21 ALA HA H 1 4.057 . . . . . . . A 21 ALA HA . 34410 1 123 . 1 . 1 21 21 ALA HB1 H 1 1.528 . . . . . . . A 21 ALA HB1 . 34410 1 124 . 1 . 1 21 21 ALA HB2 H 1 1.528 . . . . . . . A 21 ALA HB2 . 34410 1 125 . 1 . 1 21 21 ALA HB3 H 1 1.528 . . . . . . . A 21 ALA HB3 . 34410 1 126 . 1 . 1 22 22 ALA H H 1 8.454 . . . . . . . A 22 ALA H . 34410 1 127 . 1 . 1 22 22 ALA HA H 1 4.036 . . . . . . . A 22 ALA HA . 34410 1 128 . 1 . 1 22 22 ALA HB1 H 1 1.509 . . . . . . . A 22 ALA HB1 . 34410 1 129 . 1 . 1 22 22 ALA HB2 H 1 1.509 . . . . . . . A 22 ALA HB2 . 34410 1 130 . 1 . 1 22 22 ALA HB3 H 1 1.509 . . . . . . . A 22 ALA HB3 . 34410 1 131 . 1 . 1 23 23 LEU H H 1 7.851 . . . . . . . A 23 LEU H . 34410 1 132 . 1 . 1 23 23 LEU HA H 1 4.337 . . . . . . . A 23 LEU HA . 34410 1 133 . 1 . 1 23 23 LEU HB2 H 1 1.791 . . . . . . . A 23 LEU HB2 . 34410 1 134 . 1 . 1 23 23 LEU HB3 H 1 1.791 . . . . . . . A 23 LEU HB3 . 34410 1 135 . 1 . 1 23 23 LEU HG H 1 1.564 . . . . . . . A 23 LEU HG . 34410 1 136 . 1 . 1 23 23 LEU HD11 H 1 0.930 . . . . . . . A 23 LEU HD11 . 34410 1 137 . 1 . 1 23 23 LEU HD12 H 1 0.930 . . . . . . . A 23 LEU HD12 . 34410 1 138 . 1 . 1 23 23 LEU HD13 H 1 0.930 . . . . . . . A 23 LEU HD13 . 34410 1 139 . 1 . 1 23 23 LEU HD21 H 1 0.930 . . . . . . . A 23 LEU HD21 . 34410 1 140 . 1 . 1 23 23 LEU HD22 H 1 0.930 . . . . . . . A 23 LEU HD22 . 34410 1 141 . 1 . 1 23 23 LEU HD23 H 1 0.930 . . . . . . . A 23 LEU HD23 . 34410 1 142 . 1 . 1 24 24 ASP H H 1 7.879 . . . . . . . A 24 ASP H . 34410 1 143 . 1 . 1 24 24 ASP HA H 1 4.563 . . . . . . . A 24 ASP HA . 34410 1 144 . 1 . 1 24 24 ASP HB2 H 1 2.948 . . . . . . . A 24 ASP HB2 . 34410 1 145 . 1 . 1 24 24 ASP HB3 H 1 2.824 . . . . . . . A 24 ASP HB3 . 34410 1 146 . 1 . 1 25 25 HIS H H 1 8.025 . . . . . . . A 25 HIS H . 34410 1 147 . 1 . 1 25 25 HIS HB2 H 1 3.435 . . . . . . . A 25 HIS HB2 . 34410 1 148 . 1 . 1 25 25 HIS HB3 H 1 3.435 . . . . . . . A 25 HIS HB3 . 34410 1 149 . 1 . 1 26 26 LEU H H 1 7.660 . . . . . . . A 26 LEU H . 34410 1 150 . 1 . 1 26 26 LEU HA H 1 4.118 . . . . . . . A 26 LEU HA . 34410 1 151 . 1 . 1 26 26 LEU HG H 1 1.701 . . . . . . . A 26 LEU HG . 34410 1 152 . 1 . 1 26 26 LEU HD11 H 1 1.024 . . . . . . . A 26 LEU HD11 . 34410 1 153 . 1 . 1 26 26 LEU HD12 H 1 1.024 . . . . . . . A 26 LEU HD12 . 34410 1 154 . 1 . 1 26 26 LEU HD13 H 1 1.024 . . . . . . . A 26 LEU HD13 . 34410 1 155 . 1 . 1 26 26 LEU HD21 H 1 1.024 . . . . . . . A 26 LEU HD21 . 34410 1 156 . 1 . 1 26 26 LEU HD22 H 1 1.024 . . . . . . . A 26 LEU HD22 . 34410 1 157 . 1 . 1 26 26 LEU HD23 H 1 1.024 . . . . . . . A 26 LEU HD23 . 34410 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 34410 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _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.Chem_shift_reference_ID . _Spectral_peak_list.Chem_shift_reference_label . _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '2D 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 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 ; VARS INDEX X_AXIS Y_AXIS DX DY X_PPM Y_PPM X_HZ Y_HZ XW YW XW_HZ YW_HZ X1 X3 Y1 Y3 HEIGHT DHEIGHT VOL PCHI2 TYPE ASS CLUSTID MEMCNT FORMAT %5d %9.3f %9.3f %6.3f %6.3f %8.3f %8.3f %9.3f %9.3f %7.3f %7.3f %8.3f %8.3f %4d %4d %4d %4d %+e %+e %+e %.5f %d %s %4d %4d NULLVALUE -666 NULLSTRING * 1 654.311 1105.000 1.000 1.000 8.586 4.009 5153.069 2406.483 1.000 1.000 6.104 6.104 652 655 1103 1106 -1.178854e+10 +1.808148e+08 +0.000000e+00 0.00000 1 None 1 3 2 650.814 1095.625 1.000 1.000 8.621 4.105 5174.415 2463.704 1.000 1.000 6.104 6.104 649 652 1094 1097 -3.123716e+09 +1.808148e+08 +0.000000e+00 0.00000 1 None 1 3 3 656.060 1121.125 1.000 1.000 8.568 3.845 5142.396 2308.064 1.000 1.000 6.104 6.104 654 657 1119 1122 -3.861759e+09 +1.808148e+08 +0.000000e+00 0.00000 1 None 1 3 4 678.986 1065.625 1.000 1.000 8.335 4.410 5002.463 2646.809 1.000 1.000 6.104 6.104 677 680 1064 1067 -6.194216e+09 +1.808148e+08 +0.000000e+00 0.00000 1 None 2 1 5 684.038 1067.500 1.000 1.000 8.283 4.391 4971.630 2635.365 1.000 1.000 6.104 6.104 682 685 1066 1069 -1.444854e+09 +1.808148e+08 +0.000000e+00 0.00000 1 None 3 1 6 694.918 1076.125 1.000 1.000 8.173 4.303 4905.221 2582.722 1.000 1.000 6.104 6.104 693 696 1074 1077 -4.456430e+09 +1.808148e+08 +0.000000e+00 0.00000 1 None 4 1 7 720.565 1117.375 1.000 1.000 7.912 3.884 4748.686 2330.952 1.000 1.000 6.104 6.104 719 722 1115 1118 -3.689401e+09 +1.808148e+08 +0.000000e+00 0.00000 1 None 5 1 8 678.792 1175.125 1.000 1.000 8.337 3.296 5003.649 1978.474 1.000 1.000 6.104 6.104 677 680 1173 1176 -9.913785e+08 +1.808150e+08 +0.000000e+00 0.00000 1 None 6 1 9 695.113 1175.125 1.000 1.000 8.171 3.296 4904.035 1978.474 1.000 1.000 6.104 6.104 693 696 1173 1176 -2.553780e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 7 1 10 714.154 1179.250 1.000 1.000 7.977 3.254 4787.820 1953.297 1.000 1.000 6.104 6.104 712 715 1177 1180 -1.216492e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 8 2 11 714.236 1306.341 1.000 1.000 7.976 1.962 4787.318 1177.596 1.000 1.000 6.104 6.104 712 715 1304 1307 -4.983570e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 8 2 12 667.157 1311.876 1.000 1.000 8.455 1.906 5074.664 1143.811 1.000 1.000 6.104 6.104 665 668 1310 1313 -4.899308e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 9 2 13 667.344 1325.715 1.000 1.000 8.453 1.765 5073.524 1059.348 1.000 1.000 6.104 6.104 665 668 1324 1327 -2.033438e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 9 2 14 701.345 1290.081 1.000 1.000 8.107 2.127 4865.996 1276.840 1.000 1.000 6.104 6.104 699 702 1288 1291 -1.826117e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 10 2 15 695.740 1291.119 1.000 1.000 8.164 2.117 4900.204 1270.505 1.000 1.000 6.104 6.104 694 697 1289 1292 -2.439962e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 11 1 16 695.554 1349.932 1.000 1.000 8.166 1.519 4901.344 911.539 1.000 1.000 6.104 6.104 694 697 1348 1351 -3.390094e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 12 2 17 649.969 1402.172 1.000 1.000 8.630 0.987 5179.568 592.691 1.000 1.000 6.104 6.104 648 651 1400 1403 -3.783961e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 13 1 18 693.125 1370.689 1.000 1.000 8.191 1.308 4916.168 784.844 1.000 1.000 6.104 6.104 691 694 1369 1372 -1.853828e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 12 2 19 761.501 1401.480 1.000 1.000 7.496 0.995 4498.832 596.914 1.000 1.000 6.104 6.104 760 763 1399 1402 -1.099361e+10 +1.808150e+08 +0.000000e+00 0.00000 1 None 14 1 20 651.188 679.293 1.000 1.000 8.617 8.339 5172.134 5004.793 1.000 1.000 6.104 6.104 649 652 677 680 -5.704744e+08 +1.808150e+08 +0.000000e+00 0.00005 1 None 15 1 21 666.313 697.878 1.000 1.000 8.464 8.150 5079.814 4891.362 1.000 1.000 6.104 6.104 664 667 696 699 -5.272731e+08 +1.808150e+08 +0.000000e+00 0.00020 1 None 16 2 22 654.503 694.705 1.000 1.000 8.584 8.182 5151.899 4910.728 1.000 1.000 6.104 6.104 653 656 693 696 -1.896217e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 17 1 23 678.124 693.345 1.000 1.000 8.343 8.196 5007.729 4919.028 1.000 1.000 6.104 6.104 676 679 691 694 -1.793784e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 18 1 24 669.214 719.635 1.000 1.000 8.434 7.928 5062.109 4758.564 1.000 1.000 6.104 6.104 667 670 718 721 -1.172739e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 16 2 25 689.934 721.448 1.000 1.000 8.223 7.910 4935.644 4747.498 1.000 1.000 6.104 6.104 688 691 719 722 -5.439474e+08 +1.808150e+08 +0.000000e+00 0.00012 1 None 19 1 26 700.294 726.888 1.000 1.000 8.118 7.855 4872.411 4714.298 1.000 1.000 6.104 6.104 698 701 725 728 -7.989365e+08 +1.808150e+08 +0.000000e+00 0.00000 1 None 20 1 27 693.871 705.130 1.000 1.000 8.183 8.076 4911.615 4847.096 1.000 1.000 6.104 6.104 692 695 703 706 -9.738601e+08 +1.808150e+08 +0.000000e+00 0.00000 1 None 21 2 28 697.186 710.116 1.000 1.000 8.150 8.025 4891.380 4816.663 1.000 1.000 6.104 6.104 695 698 708 711 -8.633317e+08 +1.808150e+08 +0.000000e+00 0.00000 1 None 21 2 29 677.088 721.448 1.000 1.000 8.354 7.910 5014.052 4747.498 1.000 1.000 6.104 6.104 675 678 719 722 -9.111114e+08 +1.808150e+08 +0.000000e+00 0.00000 1 None 22 1 30 1155.639 1095.203 1.000 1.000 3.488 4.109 2093.205 2466.278 1.000 1.000 6.104 6.104 1154 1157 1093 1096 -2.087647e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 23 1 31 1391.341 1215.485 1.000 1.000 1.091 2.886 654.595 1732.137 1.000 1.000 6.104 6.104 1389 1392 1213 1216 -2.463960e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 24 1 32 1103.062 1266.581 1.000 1.000 4.022 2.366 2414.108 1420.272 1.000 1.000 6.104 6.104 1101 1104 1265 1268 -1.416968e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 25 1 33 1096.296 1199.889 1.000 1.000 4.091 3.045 2455.406 1827.327 1.000 1.000 6.104 6.104 1094 1097 1198 1201 -3.272017e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 26 1 34 698.802 1136.182 1.000 1.000 8.133 3.692 4881.516 2216.165 1.000 1.000 6.104 6.104 697 700 1134 1137 -1.510290e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 27 1 35 698.802 1267.636 1.000 1.000 8.133 2.356 4881.516 1413.830 1.000 1.000 6.104 6.104 697 700 1266 1269 -1.121750e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 10 2 36 1215.257 1062.924 1.000 1.000 2.881 4.437 1729.328 2663.294 1.000 1.000 6.104 6.104 1213 1216 1061 1064 -1.870740e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 28 2 37 1215.999 1092.073 1.000 1.000 2.874 4.141 1724.800 2485.382 1.000 1.000 6.104 6.104 1214 1217 1090 1093 -1.696165e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 28 2 38 1117.209 1064.149 1.000 1.000 3.878 4.425 2327.763 2655.818 1.000 1.000 6.104 6.104 1115 1118 1062 1065 -1.340649e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 29 1 39 1189.539 1064.884 1.000 1.000 3.143 4.417 1886.295 2651.333 1.000 1.000 6.104 6.104 1188 1191 1063 1066 -4.053992e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 30 1 40 1196.092 1063.904 1.000 1.000 3.076 4.427 1846.298 2657.313 1.000 1.000 6.104 6.104 1194 1197 1062 1065 -3.491946e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 31 1 41 1412.053 1062.879 1.000 1.000 0.880 4.438 528.180 2663.571 1.000 1.000 6.104 6.104 1410 1413 1061 1064 -9.839779e+08 +1.808150e+08 +0.000000e+00 0.00000 1 None 32 2 42 1412.053 1098.545 1.000 1.000 0.880 4.075 528.180 2445.879 1.000 1.000 6.104 6.104 1410 1413 1097 1100 -1.431645e+10 +1.808150e+08 +0.000000e+00 0.00000 1 None 32 2 43 1378.955 1138.670 1.000 1.000 1.217 3.667 730.192 2200.976 1.000 1.000 6.104 6.104 1377 1380 1137 1140 -9.244260e+08 +1.808150e+08 +0.000000e+00 0.00000 1 None 33 1 44 700.842 1066.727 1.000 1.000 8.112 4.399 4869.064 2640.082 1.000 1.000 6.104 6.104 699 702 1065 1068 -7.712244e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 34 2 45 699.611 1048.909 1.000 1.000 8.125 4.580 4876.578 2748.835 1.000 1.000 6.104 6.104 698 701 1047 1050 -5.384281e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 34 2 46 676.223 1102.788 1.000 1.000 8.363 4.032 5019.331 2419.985 1.000 1.000 6.104 6.104 674 677 1101 1104 -3.125316e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 35 1 47 700.739 1400.852 1.000 1.000 8.113 1.001 4869.695 600.744 1.000 1.000 6.104 6.104 699 702 1399 1402 -1.111220e+10 +1.808150e+08 +0.000000e+00 0.00000 1 None 36 1 48 678.590 1329.693 1.000 1.000 8.339 1.725 5004.884 1035.065 1.000 1.000 6.104 6.104 677 680 1328 1331 -4.130063e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 37 1 49 694.853 1330.750 1.000 1.000 8.173 1.714 4905.619 1028.615 1.000 1.000 6.104 6.104 693 696 1329 1332 -1.025003e+10 +1.808150e+08 +0.000000e+00 0.00000 1 None 38 1 50 656.285 1402.966 1.000 1.000 8.566 0.979 5141.019 587.844 1.000 1.000 6.104 6.104 654 657 1401 1404 -3.590794e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 39 1 ; 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-aliphatic . . 12500 Hz . . . 4.816 . . 34410 1 2 . . H 1 HN . . 12500 Hz . . . 4.823 . . 34410 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_3 . . 34410 1 stop_ save_