data_31295 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31295 _Entry.Title ; NMR solution structure of Manduca sexta pro-moricin-6 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2026-03-12 _Entry.Accession_date 2026-03-12 _Entry.Last_release_date 2026-04-15 _Entry.Original_release_date 2026-04-15 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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 C. Hou C. . . . 31295 2 A. Su A. . . . 31295 3 P. Combs P. . . . 31295 4 S. Roy S. . . . 31295 5 S. Marek S. . . . 31295 6 G. Cook G. A. . . 31295 7 O. Prakash O. . . . 31295 8 H. Jiang H. . . . 31295 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID AMP . 31295 'ANTIMICROBIAL PROTEIN' . 31295 DPP4 . 31295 'S8 serine protease' . 31295 'antimicrobial peptide' . 31295 'insect immunity' . 31295 'proteolytic activation' . 31295 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31295 spectral_peak_list 2 31295 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 256 31295 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 . . 2026-04-20 . original BMRB . 31295 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 11TG 'BMRB Entry Tracking System' 31295 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31295 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 41941917 _Citation.DOI 10.1016/j.ibmb.2026.104553 _Citation.Full_citation . _Citation.Title ; Dipeptidyl peptidase IV processing activates Manduca sexta pro-moricin-6: structural basis of enhanced antimicrobial activity. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Insect Biochem. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 191 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 0965-1748 _Citation.Journal_CSD . _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 104553 _Citation.Page_last 104553 _Citation.Year 2026 _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 C. Hou C. . . . 31295 1 2 A. Su A. . . . 31295 1 3 P. Combs P. . . . 31295 1 4 S. Roy S. . . . 31295 1 5 S. Marek S. . . . 31295 1 6 G. Cook G. A. . . 31295 1 7 O. Prakash O. . . . 31295 1 8 H. Jiang H. . . . 31295 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31295 _Assembly.ID 1 _Assembly.Name Pro-moricin-6 _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 unit_1 1 $entity_1 A A yes . . . . . . 31295 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31295 _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 ; APEPGRLSAIKKGGKIIKKG LGVISAAGTAHEVYSHVKNR RN ; _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 42 _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 4421.182 _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 . ALA . 31295 1 2 . PRO . 31295 1 3 . GLU . 31295 1 4 . PRO . 31295 1 5 . GLY . 31295 1 6 . ARG . 31295 1 7 . LEU . 31295 1 8 . SER . 31295 1 9 . ALA . 31295 1 10 . ILE . 31295 1 11 . LYS . 31295 1 12 . LYS . 31295 1 13 . GLY . 31295 1 14 . GLY . 31295 1 15 . LYS . 31295 1 16 . ILE . 31295 1 17 . ILE . 31295 1 18 . LYS . 31295 1 19 . LYS . 31295 1 20 . GLY . 31295 1 21 . LEU . 31295 1 22 . GLY . 31295 1 23 . VAL . 31295 1 24 . ILE . 31295 1 25 . SER . 31295 1 26 . ALA . 31295 1 27 . ALA . 31295 1 28 . GLY . 31295 1 29 . THR . 31295 1 30 . ALA . 31295 1 31 . HIS . 31295 1 32 . GLU . 31295 1 33 . VAL . 31295 1 34 . TYR . 31295 1 35 . SER . 31295 1 36 . HIS . 31295 1 37 . VAL . 31295 1 38 . LYS . 31295 1 39 . ASN . 31295 1 40 . ARG . 31295 1 41 . ARG . 31295 1 42 . ASN . 31295 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 . ALA 1 1 31295 1 . PRO 2 2 31295 1 . GLU 3 3 31295 1 . PRO 4 4 31295 1 . GLY 5 5 31295 1 . ARG 6 6 31295 1 . LEU 7 7 31295 1 . SER 8 8 31295 1 . ALA 9 9 31295 1 . ILE 10 10 31295 1 . LYS 11 11 31295 1 . LYS 12 12 31295 1 . GLY 13 13 31295 1 . GLY 14 14 31295 1 . LYS 15 15 31295 1 . ILE 16 16 31295 1 . ILE 17 17 31295 1 . LYS 18 18 31295 1 . LYS 19 19 31295 1 . GLY 20 20 31295 1 . LEU 21 21 31295 1 . GLY 22 22 31295 1 . VAL 23 23 31295 1 . ILE 24 24 31295 1 . SER 25 25 31295 1 . ALA 26 26 31295 1 . ALA 27 27 31295 1 . GLY 28 28 31295 1 . THR 29 29 31295 1 . ALA 30 30 31295 1 . HIS 31 31 31295 1 . GLU 32 32 31295 1 . VAL 33 33 31295 1 . TYR 34 34 31295 1 . SER 35 35 31295 1 . HIS 36 36 31295 1 . VAL 37 37 31295 1 . LYS 38 38 31295 1 . ASN 39 39 31295 1 . ARG 40 40 31295 1 . ARG 41 41 31295 1 . ASN 42 42 31295 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 31295 _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 . 7130 organism . 'Manduca sexta' 'tobacco hornworm' . . Eukaryota Metazoa Manduca sexta . . . . . . . . . . . . . 31295 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 31295 _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' . . . . . . . . . . . . . . . . 31295 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31295 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.2 mM pro-moricin-6, methanol' _Sample.Aggregate_sample_number . _Sample.Solvent_system methanol _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 pro-moricin-6 'natural abundance' . . 1 $entity_1 . . 1.2 . . mM . . . . 31295 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 31295 _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 'ionic strength' 0 . 'Not defined' 31295 1 pressure 1 . atm 31295 1 temperature 298 . K 31295 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31295 _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' . . 31295 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 31295 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31295 _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' . . 31295 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 31295 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31295 _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' . . 31295 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 31295 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 31295 _Software.ID 4 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Lee, Tonelli, and Markley' . . 31295 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 31295 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 31295 _Software.ID 5 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 31295 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31295 5 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 31295 _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 31295 _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 . . . 31295 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 31295 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _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 . . . . . . . . . . . . . . . . . 31295 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31295 1 3 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31295 1 4 '2D DQF-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31295 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 31295 _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 TMS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 31295 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 31295 _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 1H-1H TOCSY' . . . 31295 1 2 '2D 1H-1H NOESY' . . . 31295 1 3 '2D 1H-1H COSY' . . . 31295 1 4 '2D DQF-COSY' . . . 31295 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 1 1 ALA HA H 1 4.296 0.022 . 1 . . . . A 1 ALA HA . 31295 1 2 . 1 . 1 1 1 ALA HB1 H 1 1.518 0.000 . 1 . . . . A 1 ALA HB1 . 31295 1 3 . 1 . 1 1 1 ALA HB2 H 1 1.518 0.000 . 1 . . . . A 1 ALA HB2 . 31295 1 4 . 1 . 1 1 1 ALA HB3 H 1 1.518 0.000 . 1 . . . . A 1 ALA HB3 . 31295 1 5 . 1 . 1 2 2 PRO HA H 1 4.513 0.005 . 1 . . . . A 2 PRO HA . 31295 1 6 . 1 . 1 2 2 PRO HB2 H 1 2.278 0.000 . 2 . . . . A 2 PRO HB2 . 31295 1 7 . 1 . 1 2 2 PRO HB3 H 1 2.278 0.000 . 2 . . . . A 2 PRO HB3 . 31295 1 8 . 1 . 1 2 2 PRO HG2 H 1 2.103 0.000 . 1 . . . . A 2 PRO HG2 . 31295 1 9 . 1 . 1 2 2 PRO HG3 H 1 2.017 0.000 . 1 . . . . A 2 PRO HG3 . 31295 1 10 . 1 . 1 2 2 PRO HD2 H 1 3.729 0.000 . 1 . . . . A 2 PRO HD2 . 31295 1 11 . 1 . 1 2 2 PRO HD3 H 1 3.634 0.000 . 1 . . . . A 2 PRO HD3 . 31295 1 12 . 1 . 1 3 3 GLU H H 1 8.602 0.003 . 1 . . . . A 3 GLU H . 31295 1 13 . 1 . 1 3 3 GLU HA H 1 4.731 0.003 . 1 . . . . A 3 GLU HA . 31295 1 14 . 1 . 1 3 3 GLU HB2 H 1 2.189 0.000 . 2 . . . . A 3 GLU HB2 . 31295 1 15 . 1 . 1 3 3 GLU HB3 H 1 2.189 0.000 . 2 . . . . A 3 GLU HB3 . 31295 1 16 . 1 . 1 3 3 GLU HG2 H 1 2.564 0.000 . 1 . . . . A 3 GLU HG2 . 31295 1 17 . 1 . 1 3 3 GLU HG3 H 1 2.485 0.000 . 1 . . . . A 3 GLU HG3 . 31295 1 18 . 1 . 1 4 4 PRO HA H 1 4.316 0.002 . 1 . . . . A 4 PRO HA . 31295 1 19 . 1 . 1 4 4 PRO HB2 H 1 2.346 0.006 . 2 . . . . A 4 PRO HB2 . 31295 1 20 . 1 . 1 4 4 PRO HB3 H 1 2.346 0.006 . 2 . . . . A 4 PRO HB3 . 31295 1 21 . 1 . 1 4 4 PRO HG2 H 1 2.138 0.000 . 2 . . . . A 4 PRO HG2 . 31295 1 22 . 1 . 1 4 4 PRO HG3 H 1 2.138 0.000 . 2 . . . . A 4 PRO HG3 . 31295 1 23 . 1 . 1 4 4 PRO HD2 H 1 3.828 0.000 . 2 . . . . A 4 PRO HD2 . 31295 1 24 . 1 . 1 4 4 PRO HD3 H 1 3.828 0.000 . 2 . . . . A 4 PRO HD3 . 31295 1 25 . 1 . 1 5 5 GLY H H 1 8.817 0.010 . 1 . . . . A 5 GLY H . 31295 1 26 . 1 . 1 5 5 GLY HA2 H 1 3.919 0.004 . 2 . . . . A 5 GLY HA2 . 31295 1 27 . 1 . 1 5 5 GLY HA3 H 1 3.919 0.004 . 2 . . . . A 5 GLY HA3 . 31295 1 28 . 1 . 1 6 6 ARG H H 1 8.017 0.010 . 1 . . . . A 6 ARG H . 31295 1 29 . 1 . 1 6 6 ARG HA H 1 4.106 0.024 . 1 . . . . A 6 ARG HA . 31295 1 30 . 1 . 1 6 6 ARG HB2 H 1 1.979 0.009 . 2 . . . . A 6 ARG HB2 . 31295 1 31 . 1 . 1 6 6 ARG HB3 H 1 1.979 0.009 . 2 . . . . A 6 ARG HB3 . 31295 1 32 . 1 . 1 6 6 ARG HG2 H 1 1.794 0.000 . 1 . . . . A 6 ARG HG2 . 31295 1 33 . 1 . 1 6 6 ARG HG3 H 1 1.703 0.000 . 1 . . . . A 6 ARG HG3 . 31295 1 34 . 1 . 1 6 6 ARG HD2 H 1 3.292 0.000 . 2 . . . . A 6 ARG HD2 . 31295 1 35 . 1 . 1 6 6 ARG HD3 H 1 3.292 0.000 . 2 . . . . A 6 ARG HD3 . 31295 1 36 . 1 . 1 7 7 LEU H H 1 8.057 0.010 . 1 . . . . A 7 LEU H . 31295 1 37 . 1 . 1 7 7 LEU HA H 1 4.129 0.024 . 1 . . . . A 7 LEU HA . 31295 1 38 . 1 . 1 7 7 LEU HB2 H 1 1.824 0.008 . 2 . . . . A 7 LEU HB2 . 31295 1 39 . 1 . 1 7 7 LEU HB3 H 1 1.824 0.008 . 2 . . . . A 7 LEU HB3 . 31295 1 40 . 1 . 1 7 7 LEU HG H 1 1.714 0.000 . 1 . . . . A 7 LEU HG . 31295 1 41 . 1 . 1 8 8 SER H H 1 8.167 0.007 . 1 . . . . A 8 SER H . 31295 1 42 . 1 . 1 8 8 SER HA H 1 4.107 0.033 . 1 . . . . A 8 SER HA . 31295 1 43 . 1 . 1 8 8 SER HB2 H 1 3.987 0.001 . 2 . . . . A 8 SER HB2 . 31295 1 44 . 1 . 1 8 8 SER HB3 H 1 3.987 0.001 . 2 . . . . A 8 SER HB3 . 31295 1 45 . 1 . 1 9 9 ALA H H 1 8.421 0.015 . 1 . . . . A 9 ALA H . 31295 1 46 . 1 . 1 9 9 ALA HA H 1 3.914 0.002 . 1 . . . . A 9 ALA HA . 31295 1 47 . 1 . 1 9 9 ALA HB1 H 1 1.536 0.018 . 1 . . . . A 9 ALA HB1 . 31295 1 48 . 1 . 1 9 9 ALA HB2 H 1 1.536 0.018 . 1 . . . . A 9 ALA HB2 . 31295 1 49 . 1 . 1 9 9 ALA HB3 H 1 1.536 0.018 . 1 . . . . A 9 ALA HB3 . 31295 1 50 . 1 . 1 10 10 ILE H H 1 8.029 0.003 . 1 . . . . A 10 ILE H . 31295 1 51 . 1 . 1 10 10 ILE HA H 1 4.033 0.029 . 1 . . . . A 10 ILE HA . 31295 1 52 . 1 . 1 11 11 LYS H H 1 8.484 0.007 . 1 . . . . A 11 LYS H . 31295 1 53 . 1 . 1 11 11 LYS HA H 1 3.979 0.002 . 1 . . . . A 11 LYS HA . 31295 1 54 . 1 . 1 11 11 LYS HB2 H 1 2.008 0.022 . 1 . . . . A 11 LYS HB2 . 31295 1 55 . 1 . 1 11 11 LYS HB3 H 1 1.907 0.013 . 1 . . . . A 11 LYS HB3 . 31295 1 56 . 1 . 1 11 11 LYS HG2 H 1 1.448 0.000 . 1 . . . . A 11 LYS HG2 . 31295 1 57 . 1 . 1 11 11 LYS HG3 H 1 1.223 0.000 . 1 . . . . A 11 LYS HG3 . 31295 1 58 . 1 . 1 11 11 LYS HD2 H 1 1.682 0.000 . 2 . . . . A 11 LYS HD2 . 31295 1 59 . 1 . 1 11 11 LYS HD3 H 1 1.682 0.000 . 2 . . . . A 11 LYS HD3 . 31295 1 60 . 1 . 1 11 11 LYS HE2 H 1 2.916 0.000 . 2 . . . . A 11 LYS HE2 . 31295 1 61 . 1 . 1 11 11 LYS HE3 H 1 2.916 0.000 . 2 . . . . A 11 LYS HE3 . 31295 1 62 . 1 . 1 12 12 LYS H H 1 8.211 0.005 . 1 . . . . A 12 LYS H . 31295 1 63 . 1 . 1 12 12 LYS HA H 1 4.066 0.024 . 1 . . . . A 12 LYS HA . 31295 1 64 . 1 . 1 12 12 LYS HB2 H 1 1.916 0.000 . 2 . . . . A 12 LYS HB2 . 31295 1 65 . 1 . 1 12 12 LYS HB3 H 1 1.916 0.000 . 2 . . . . A 12 LYS HB3 . 31295 1 66 . 1 . 1 12 12 LYS HG2 H 1 1.479 0.000 . 2 . . . . A 12 LYS HG2 . 31295 1 67 . 1 . 1 12 12 LYS HG3 H 1 1.479 0.000 . 2 . . . . A 12 LYS HG3 . 31295 1 68 . 1 . 1 12 12 LYS HD2 H 1 1.716 0.000 . 2 . . . . A 12 LYS HD2 . 31295 1 69 . 1 . 1 12 12 LYS HD3 H 1 1.716 0.000 . 2 . . . . A 12 LYS HD3 . 31295 1 70 . 1 . 1 12 12 LYS HE2 H 1 2.925 0.000 . 2 . . . . A 12 LYS HE2 . 31295 1 71 . 1 . 1 12 12 LYS HE3 H 1 2.925 0.000 . 2 . . . . A 12 LYS HE3 . 31295 1 72 . 1 . 1 13 13 GLY H H 1 8.588 0.007 . 1 . . . . A 13 GLY H . 31295 1 73 . 1 . 1 13 13 GLY HA2 H 1 3.937 0.023 . 2 . . . . A 13 GLY HA2 . 31295 1 74 . 1 . 1 13 13 GLY HA3 H 1 3.937 0.023 . 2 . . . . A 13 GLY HA3 . 31295 1 75 . 1 . 1 14 14 GLY H H 1 8.583 0.002 . 1 . . . . A 14 GLY H . 31295 1 76 . 1 . 1 14 14 GLY HA2 H 1 3.921 0.020 . 2 . . . . A 14 GLY HA2 . 31295 1 77 . 1 . 1 14 14 GLY HA3 H 1 3.921 0.020 . 2 . . . . A 14 GLY HA3 . 31295 1 78 . 1 . 1 15 15 LYS H H 1 8.349 0.017 . 1 . . . . A 15 LYS H . 31295 1 79 . 1 . 1 15 15 LYS HA H 1 3.957 0.027 . 1 . . . . A 15 LYS HA . 31295 1 80 . 1 . 1 15 15 LYS HB2 H 1 2.024 0.003 . 1 . . . . A 15 LYS HB2 . 31295 1 81 . 1 . 1 15 15 LYS HB3 H 1 1.932 0.000 . 1 . . . . A 15 LYS HB3 . 31295 1 82 . 1 . 1 15 15 LYS HG2 H 1 1.466 0.000 . 2 . . . . A 15 LYS HG2 . 31295 1 83 . 1 . 1 15 15 LYS HG3 H 1 1.466 0.000 . 2 . . . . A 15 LYS HG3 . 31295 1 84 . 1 . 1 15 15 LYS HD2 H 1 1.683 0.000 . 2 . . . . A 15 LYS HD2 . 31295 1 85 . 1 . 1 15 15 LYS HD3 H 1 1.683 0.000 . 2 . . . . A 15 LYS HD3 . 31295 1 86 . 1 . 1 15 15 LYS HE2 H 1 2.936 0.000 . 2 . . . . A 15 LYS HE2 . 31295 1 87 . 1 . 1 15 15 LYS HE3 H 1 2.936 0.000 . 2 . . . . A 15 LYS HE3 . 31295 1 88 . 1 . 1 16 16 ILE H H 1 8.276 0.012 . 1 . . . . A 16 ILE H . 31295 1 89 . 1 . 1 16 16 ILE HA H 1 3.792 0.025 . 1 . . . . A 16 ILE HA . 31295 1 90 . 1 . 1 16 16 ILE HB H 1 2.022 0.006 . 1 . . . . A 16 ILE HB . 31295 1 91 . 1 . 1 16 16 ILE HG12 H 1 1.237 0.000 . 2 . . . . A 16 ILE HG12 . 31295 1 92 . 1 . 1 16 16 ILE HG13 H 1 1.237 0.000 . 2 . . . . A 16 ILE HG13 . 31295 1 93 . 1 . 1 16 16 ILE HD11 H 1 0.938 0.000 . 1 . . . . A 16 ILE HD11 . 31295 1 94 . 1 . 1 16 16 ILE HD12 H 1 0.938 0.000 . 1 . . . . A 16 ILE HD12 . 31295 1 95 . 1 . 1 16 16 ILE HD13 H 1 0.938 0.000 . 1 . . . . A 16 ILE HD13 . 31295 1 96 . 1 . 1 17 17 ILE H H 1 8.051 0.009 . 1 . . . . A 17 ILE H . 31295 1 97 . 1 . 1 17 17 ILE HA H 1 3.669 0.003 . 1 . . . . A 17 ILE HA . 31295 1 98 . 1 . 1 17 17 ILE HB H 1 2.152 0.009 . 1 . . . . A 17 ILE HB . 31295 1 99 . 1 . 1 17 17 ILE HG12 H 1 1.178 0.000 . 2 . . . . A 17 ILE HG12 . 31295 1 100 . 1 . 1 17 17 ILE HG13 H 1 1.178 0.000 . 2 . . . . A 17 ILE HG13 . 31295 1 101 . 1 . 1 17 17 ILE HD11 H 1 0.962 0.000 . 1 . . . . A 17 ILE HD11 . 31295 1 102 . 1 . 1 17 17 ILE HD12 H 1 0.962 0.000 . 1 . . . . A 17 ILE HD12 . 31295 1 103 . 1 . 1 17 17 ILE HD13 H 1 0.962 0.000 . 1 . . . . A 17 ILE HD13 . 31295 1 104 . 1 . 1 18 18 LYS H H 1 8.029 0.008 . 1 . . . . A 18 LYS H . 31295 1 105 . 1 . 1 18 18 LYS HA H 1 4.019 0.003 . 1 . . . . A 18 LYS HA . 31295 1 106 . 1 . 1 18 18 LYS HB2 H 1 2.117 0.001 . 2 . . . . A 18 LYS HB2 . 31295 1 107 . 1 . 1 18 18 LYS HB3 H 1 2.117 0.001 . 2 . . . . A 18 LYS HB3 . 31295 1 108 . 1 . 1 18 18 LYS HG2 H 1 1.564 0.000 . 1 . . . . A 18 LYS HG2 . 31295 1 109 . 1 . 1 18 18 LYS HG3 H 1 1.506 0.000 . 1 . . . . A 18 LYS HG3 . 31295 1 110 . 1 . 1 18 18 LYS HD2 H 1 1.737 0.000 . 2 . . . . A 18 LYS HD2 . 31295 1 111 . 1 . 1 18 18 LYS HD3 H 1 1.737 0.000 . 2 . . . . A 18 LYS HD3 . 31295 1 112 . 1 . 1 18 18 LYS HE2 H 1 2.965 0.000 . 2 . . . . A 18 LYS HE2 . 31295 1 113 . 1 . 1 18 18 LYS HE3 H 1 2.965 0.000 . 2 . . . . A 18 LYS HE3 . 31295 1 114 . 1 . 1 19 19 LYS H H 1 8.382 0.010 . 1 . . . . A 19 LYS H . 31295 1 115 . 1 . 1 19 19 LYS HA H 1 4.112 0.006 . 1 . . . . A 19 LYS HA . 31295 1 116 . 1 . 1 19 19 LYS HB2 H 1 2.030 0.007 . 2 . . . . A 19 LYS HB2 . 31295 1 117 . 1 . 1 19 19 LYS HB3 H 1 2.030 0.007 . 2 . . . . A 19 LYS HB3 . 31295 1 118 . 1 . 1 19 19 LYS HG2 H 1 1.635 0.000 . 1 . . . . A 19 LYS HG2 . 31295 1 119 . 1 . 1 19 19 LYS HG3 H 1 1.495 0.000 . 1 . . . . A 19 LYS HG3 . 31295 1 120 . 1 . 1 19 19 LYS HD2 H 1 1.760 0.000 . 1 . . . . A 19 LYS HD2 . 31295 1 121 . 1 . 1 19 19 LYS HD3 H 1 1.687 0.000 . 1 . . . . A 19 LYS HD3 . 31295 1 122 . 1 . 1 19 19 LYS HE2 H 1 2.915 0.000 . 2 . . . . A 19 LYS HE2 . 31295 1 123 . 1 . 1 19 19 LYS HE3 H 1 2.915 0.000 . 2 . . . . A 19 LYS HE3 . 31295 1 124 . 1 . 1 20 20 GLY H H 1 8.448 0.029 . 1 . . . . A 20 GLY H . 31295 1 125 . 1 . 1 20 20 GLY HA2 H 1 3.833 0.029 . 2 . . . . A 20 GLY HA2 . 31295 1 126 . 1 . 1 20 20 GLY HA3 H 1 3.833 0.029 . 2 . . . . A 20 GLY HA3 . 31295 1 127 . 1 . 1 21 21 LEU H H 1 8.085 0.027 . 1 . . . . A 21 LEU H . 31295 1 128 . 1 . 1 21 21 LEU HA H 1 3.800 0.008 . 1 . . . . A 21 LEU HA . 31295 1 129 . 1 . 1 21 21 LEU HB2 H 1 2.031 0.022 . 2 . . . . A 21 LEU HB2 . 31295 1 130 . 1 . 1 21 21 LEU HB3 H 1 2.031 0.022 . 2 . . . . A 21 LEU HB3 . 31295 1 131 . 1 . 1 21 21 LEU HG H 1 0.958 0.000 . 1 . . . . A 21 LEU HG . 31295 1 132 . 1 . 1 21 21 LEU HD11 H 1 1.203 0.000 . 1 . . . . A 21 LEU HD11 . 31295 1 133 . 1 . 1 21 21 LEU HD12 H 1 1.203 0.000 . 1 . . . . A 21 LEU HD12 . 31295 1 134 . 1 . 1 21 21 LEU HD13 H 1 1.203 0.000 . 1 . . . . A 21 LEU HD13 . 31295 1 135 . 1 . 1 22 22 GLY H H 1 8.587 0.004 . 1 . . . . A 22 GLY H . 31295 1 136 . 1 . 1 22 22 GLY HA2 H 1 3.812 0.008 . 2 . . . . A 22 GLY HA2 . 31295 1 137 . 1 . 1 22 22 GLY HA3 H 1 3.812 0.008 . 2 . . . . A 22 GLY HA3 . 31295 1 138 . 1 . 1 23 23 VAL H H 1 8.291 0.004 . 1 . . . . A 23 VAL H . 31295 1 139 . 1 . 1 23 23 VAL HA H 1 3.708 0.030 . 1 . . . . A 23 VAL HA . 31295 1 140 . 1 . 1 23 23 VAL HB H 1 2.380 0.004 . 1 . . . . A 23 VAL HB . 31295 1 141 . 1 . 1 23 23 VAL HG11 H 1 1.158 0.000 . 1 . . . . A 23 VAL HG11 . 31295 1 142 . 1 . 1 23 23 VAL HG12 H 1 1.158 0.000 . 1 . . . . A 23 VAL HG12 . 31295 1 143 . 1 . 1 23 23 VAL HG13 H 1 1.158 0.000 . 1 . . . . A 23 VAL HG13 . 31295 1 144 . 1 . 1 23 23 VAL HG21 H 1 1.005 0.000 . 1 . . . . A 23 VAL HG21 . 31295 1 145 . 1 . 1 23 23 VAL HG22 H 1 1.005 0.000 . 1 . . . . A 23 VAL HG22 . 31295 1 146 . 1 . 1 23 23 VAL HG23 H 1 1.005 0.000 . 1 . . . . A 23 VAL HG23 . 31295 1 147 . 1 . 1 24 24 ILE H H 1 8.202 0.006 . 1 . . . . A 24 ILE H . 31295 1 148 . 1 . 1 24 24 ILE HA H 1 3.729 0.014 . 1 . . . . A 24 ILE HA . 31295 1 149 . 1 . 1 24 24 ILE HB H 1 2.026 0.000 . 1 . . . . A 24 ILE HB . 31295 1 150 . 1 . 1 24 24 ILE HG12 H 1 1.238 0.000 . 2 . . . . A 24 ILE HG12 . 31295 1 151 . 1 . 1 24 24 ILE HG13 H 1 1.238 0.000 . 2 . . . . A 24 ILE HG13 . 31295 1 152 . 1 . 1 24 24 ILE HD11 H 1 0.974 0.000 . 1 . . . . A 24 ILE HD11 . 31295 1 153 . 1 . 1 24 24 ILE HD12 H 1 0.974 0.000 . 1 . . . . A 24 ILE HD12 . 31295 1 154 . 1 . 1 24 24 ILE HD13 H 1 0.974 0.000 . 1 . . . . A 24 ILE HD13 . 31295 1 155 . 1 . 1 25 25 SER H H 1 8.468 0.016 . 1 . . . . A 25 SER H . 31295 1 156 . 1 . 1 25 25 SER HA H 1 4.240 0.008 . 1 . . . . A 25 SER HA . 31295 1 157 . 1 . 1 25 25 SER HB2 H 1 4.091 0.000 . 2 . . . . A 25 SER HB2 . 31295 1 158 . 1 . 1 25 25 SER HB3 H 1 4.091 0.000 . 2 . . . . A 25 SER HB3 . 31295 1 159 . 1 . 1 26 26 ALA H H 1 8.606 0.008 . 1 . . . . A 26 ALA H . 31295 1 160 . 1 . 1 26 26 ALA HA H 1 4.165 0.008 . 1 . . . . A 26 ALA HA . 31295 1 161 . 1 . 1 26 26 ALA HB1 H 1 1.539 0.007 . 1 . . . . A 26 ALA HB1 . 31295 1 162 . 1 . 1 26 26 ALA HB2 H 1 1.539 0.007 . 1 . . . . A 26 ALA HB2 . 31295 1 163 . 1 . 1 26 26 ALA HB3 H 1 1.539 0.007 . 1 . . . . A 26 ALA HB3 . 31295 1 164 . 1 . 1 27 27 ALA H H 1 8.604 0.004 . 1 . . . . A 27 ALA H . 31295 1 165 . 1 . 1 27 27 ALA HA H 1 4.090 0.005 . 1 . . . . A 27 ALA HA . 31295 1 166 . 1 . 1 27 27 ALA HB1 H 1 2.020 0.016 . 1 . . . . A 27 ALA HB1 . 31295 1 167 . 1 . 1 27 27 ALA HB2 H 1 2.020 0.016 . 1 . . . . A 27 ALA HB2 . 31295 1 168 . 1 . 1 27 27 ALA HB3 H 1 2.020 0.016 . 1 . . . . A 27 ALA HB3 . 31295 1 169 . 1 . 1 28 28 GLY H H 1 8.801 0.009 . 1 . . . . A 28 GLY H . 31295 1 170 . 1 . 1 28 28 GLY HA2 H 1 3.982 0.007 . 2 . . . . A 28 GLY HA2 . 31295 1 171 . 1 . 1 28 28 GLY HA3 H 1 3.982 0.007 . 2 . . . . A 28 GLY HA3 . 31295 1 172 . 1 . 1 29 29 THR H H 1 8.489 0.005 . 1 . . . . A 29 THR H . 31295 1 173 . 1 . 1 29 29 THR HA H 1 4.044 0.011 . 1 . . . . A 29 THR HA . 31295 1 174 . 1 . 1 29 29 THR HB H 1 4.335 0.000 . 1 . . . . A 29 THR HB . 31295 1 175 . 1 . 1 29 29 THR HG21 H 1 1.573 0.000 . 1 . . . . A 29 THR HG21 . 31295 1 176 . 1 . 1 29 29 THR HG22 H 1 1.573 0.000 . 1 . . . . A 29 THR HG22 . 31295 1 177 . 1 . 1 29 29 THR HG23 H 1 1.573 0.000 . 1 . . . . A 29 THR HG23 . 31295 1 178 . 1 . 1 30 30 ALA H H 1 8.490 0.004 . 1 . . . . A 30 ALA H . 31295 1 179 . 1 . 1 30 30 ALA HA H 1 3.966 0.014 . 1 . . . . A 30 ALA HA . 31295 1 180 . 1 . 1 30 30 ALA HB1 H 1 1.570 0.005 . 1 . . . . A 30 ALA HB1 . 31295 1 181 . 1 . 1 30 30 ALA HB2 H 1 1.570 0.005 . 1 . . . . A 30 ALA HB2 . 31295 1 182 . 1 . 1 30 30 ALA HB3 H 1 1.570 0.005 . 1 . . . . A 30 ALA HB3 . 31295 1 183 . 1 . 1 31 31 HIS H H 1 8.494 0.002 . 1 . . . . A 31 HIS H . 31295 1 184 . 1 . 1 31 31 HIS HA H 1 4.426 0.003 . 1 . . . . A 31 HIS HA . 31295 1 185 . 1 . 1 31 31 HIS HB2 H 1 3.510 0.004 . 2 . . . . A 31 HIS HB2 . 31295 1 186 . 1 . 1 31 31 HIS HB3 H 1 3.510 0.004 . 2 . . . . A 31 HIS HB3 . 31295 1 187 . 1 . 1 32 32 GLU H H 1 8.438 0.003 . 1 . . . . A 32 GLU H . 31295 1 188 . 1 . 1 32 32 GLU HA H 1 4.091 0.000 . 1 . . . . A 32 GLU HA . 31295 1 189 . 1 . 1 32 32 GLU HB2 H 1 2.420 0.004 . 1 . . . . A 32 GLU HB2 . 31295 1 190 . 1 . 1 32 32 GLU HB3 H 1 2.219 0.012 . 1 . . . . A 32 GLU HB3 . 31295 1 191 . 1 . 1 32 32 GLU HG2 H 1 2.626 0.000 . 1 . . . . A 32 GLU HG2 . 31295 1 192 . 1 . 1 32 32 GLU HG3 H 1 2.514 0.000 . 1 . . . . A 32 GLU HG3 . 31295 1 193 . 1 . 1 33 33 VAL H H 1 8.591 0.003 . 1 . . . . A 33 VAL H . 31295 1 194 . 1 . 1 33 33 VAL HA H 1 3.637 0.008 . 1 . . . . A 33 VAL HA . 31295 1 195 . 1 . 1 33 33 VAL HB H 1 2.209 0.017 . 1 . . . . A 33 VAL HB . 31295 1 196 . 1 . 1 33 33 VAL HG11 H 1 1.096 0.000 . 1 . . . . A 33 VAL HG11 . 31295 1 197 . 1 . 1 33 33 VAL HG12 H 1 1.096 0.000 . 1 . . . . A 33 VAL HG12 . 31295 1 198 . 1 . 1 33 33 VAL HG13 H 1 1.096 0.000 . 1 . . . . A 33 VAL HG13 . 31295 1 199 . 1 . 1 33 33 VAL HG21 H 1 0.900 0.000 . 1 . . . . A 33 VAL HG21 . 31295 1 200 . 1 . 1 33 33 VAL HG22 H 1 0.900 0.000 . 1 . . . . A 33 VAL HG22 . 31295 1 201 . 1 . 1 33 33 VAL HG23 H 1 0.900 0.000 . 1 . . . . A 33 VAL HG23 . 31295 1 202 . 1 . 1 34 34 TYR H H 1 8.499 0.007 . 1 . . . . A 34 TYR H . 31295 1 203 . 1 . 1 34 34 TYR HA H 1 4.175 0.020 . 1 . . . . A 34 TYR HA . 31295 1 204 . 1 . 1 34 34 TYR HB2 H 1 3.138 0.004 . 2 . . . . A 34 TYR HB2 . 31295 1 205 . 1 . 1 34 34 TYR HB3 H 1 3.138 0.004 . 2 . . . . A 34 TYR HB3 . 31295 1 206 . 1 . 1 35 35 SER H H 1 8.289 0.002 . 1 . . . . A 35 SER H . 31295 1 207 . 1 . 1 35 35 SER HA H 1 4.014 0.014 . 1 . . . . A 35 SER HA . 31295 1 208 . 1 . 1 35 35 SER HB2 H 1 3.923 0.000 . 1 . . . . A 35 SER HB2 . 31295 1 209 . 1 . 1 35 35 SER HB3 H 1 3.882 0.000 . 1 . . . . A 35 SER HB3 . 31295 1 210 . 1 . 1 36 36 HIS H H 1 8.040 0.002 . 1 . . . . A 36 HIS H . 31295 1 211 . 1 . 1 36 36 HIS HA H 1 4.522 0.007 . 1 . . . . A 36 HIS HA . 31295 1 212 . 1 . 1 36 36 HIS HB2 H 1 3.405 0.003 . 2 . . . . A 36 HIS HB2 . 31295 1 213 . 1 . 1 36 36 HIS HB3 H 1 3.405 0.003 . 2 . . . . A 36 HIS HB3 . 31295 1 214 . 1 . 1 37 37 VAL H H 1 8.165 0.008 . 1 . . . . A 37 VAL H . 31295 1 215 . 1 . 1 37 37 VAL HA H 1 3.818 0.008 . 1 . . . . A 37 VAL HA . 31295 1 216 . 1 . 1 37 37 VAL HB H 1 2.194 0.012 . 1 . . . . A 37 VAL HB . 31295 1 217 . 1 . 1 37 37 VAL HG11 H 1 1.074 0.000 . 1 . . . . A 37 VAL HG11 . 31295 1 218 . 1 . 1 37 37 VAL HG12 H 1 1.074 0.000 . 1 . . . . A 37 VAL HG12 . 31295 1 219 . 1 . 1 37 37 VAL HG13 H 1 1.074 0.000 . 1 . . . . A 37 VAL HG13 . 31295 1 220 . 1 . 1 37 37 VAL HG21 H 1 0.960 0.000 . 1 . . . . A 37 VAL HG21 . 31295 1 221 . 1 . 1 37 37 VAL HG22 H 1 0.960 0.000 . 1 . . . . A 37 VAL HG22 . 31295 1 222 . 1 . 1 37 37 VAL HG23 H 1 0.960 0.000 . 1 . . . . A 37 VAL HG23 . 31295 1 223 . 1 . 1 38 38 LYS H H 1 8.173 0.005 . 1 . . . . A 38 LYS H . 31295 1 224 . 1 . 1 38 38 LYS HA H 1 4.085 0.006 . 1 . . . . A 38 LYS HA . 31295 1 225 . 1 . 1 38 38 LYS HB2 H 1 1.708 0.016 . 1 . . . . A 38 LYS HB2 . 31295 1 226 . 1 . 1 38 38 LYS HB3 H 1 1.635 0.005 . 1 . . . . A 38 LYS HB3 . 31295 1 227 . 1 . 1 38 38 LYS HG2 H 1 1.347 0.000 . 2 . . . . A 38 LYS HG2 . 31295 1 228 . 1 . 1 38 38 LYS HG3 H 1 1.347 0.000 . 2 . . . . A 38 LYS HG3 . 31295 1 229 . 1 . 1 38 38 LYS HE2 H 1 2.908 0.000 . 2 . . . . A 38 LYS HE2 . 31295 1 230 . 1 . 1 38 38 LYS HE3 H 1 2.908 0.000 . 2 . . . . A 38 LYS HE3 . 31295 1 231 . 1 . 1 39 39 ASN H H 1 7.908 0.011 . 1 . . . . A 39 ASN H . 31295 1 232 . 1 . 1 39 39 ASN HA H 1 4.713 0.017 . 1 . . . . A 39 ASN HA . 31295 1 233 . 1 . 1 39 39 ASN HB2 H 1 2.826 0.006 . 2 . . . . A 39 ASN HB2 . 31295 1 234 . 1 . 1 39 39 ASN HB3 H 1 2.826 0.006 . 2 . . . . A 39 ASN HB3 . 31295 1 235 . 1 . 1 40 40 ARG H H 1 7.888 0.005 . 1 . . . . A 40 ARG H . 31295 1 236 . 1 . 1 40 40 ARG HA H 1 4.221 0.001 . 1 . . . . A 40 ARG HA . 31295 1 237 . 1 . 1 40 40 ARG HB2 H 1 1.969 0.000 . 1 . . . . A 40 ARG HB2 . 31295 1 238 . 1 . 1 40 40 ARG HB3 H 1 1.894 0.018 . 1 . . . . A 40 ARG HB3 . 31295 1 239 . 1 . 1 40 40 ARG HG2 H 1 1.686 0.000 . 2 . . . . A 40 ARG HG2 . 31295 1 240 . 1 . 1 40 40 ARG HG3 H 1 1.686 0.000 . 2 . . . . A 40 ARG HG3 . 31295 1 241 . 1 . 1 40 40 ARG HD2 H 1 3.217 0.000 . 2 . . . . A 40 ARG HD2 . 31295 1 242 . 1 . 1 40 40 ARG HD3 H 1 3.217 0.000 . 2 . . . . A 40 ARG HD3 . 31295 1 243 . 1 . 1 40 40 ARG HE H 1 7.407 0.000 . 1 . . . . A 40 ARG HE . 31295 1 244 . 1 . 1 41 41 ARG H H 1 8.191 0.008 . 1 . . . . A 41 ARG H . 31295 1 245 . 1 . 1 41 41 ARG HA H 1 4.458 0.005 . 1 . . . . A 41 ARG HA . 31295 1 246 . 1 . 1 41 41 ARG HB2 H 1 1.948 0.000 . 2 . . . . A 41 ARG HB2 . 31295 1 247 . 1 . 1 41 41 ARG HB3 H 1 1.948 0.000 . 2 . . . . A 41 ARG HB3 . 31295 1 248 . 1 . 1 41 41 ARG HG2 H 1 1.734 0.000 . 1 . . . . A 41 ARG HG2 . 31295 1 249 . 1 . 1 41 41 ARG HG3 H 1 1.671 0.000 . 1 . . . . A 41 ARG HG3 . 31295 1 250 . 1 . 1 41 41 ARG HD2 H 1 3.200 0.000 . 2 . . . . A 41 ARG HD2 . 31295 1 251 . 1 . 1 41 41 ARG HD3 H 1 3.200 0.000 . 2 . . . . A 41 ARG HD3 . 31295 1 252 . 1 . 1 41 41 ARG HE H 1 7.397 0.000 . 1 . . . . A 41 ARG HE . 31295 1 253 . 1 . 1 42 42 ASN H H 1 8.143 0.004 . 1 . . . . A 42 ASN H . 31295 1 254 . 1 . 1 42 42 ASN HA H 1 4.695 0.003 . 1 . . . . A 42 ASN HA . 31295 1 255 . 1 . 1 42 42 ASN HB2 H 1 2.801 0.009 . 2 . . . . A 42 ASN HB2 . 31295 1 256 . 1 . 1 42 42 ASN HB3 H 1 2.801 0.009 . 2 . . . . A 42 ASN HB3 . 31295 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 31295 _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 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_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 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 # Number of peaks 209 1 3.921 8.811 1 U 3.69e+11 0 e 0 23 22 0 2 4.323 8.815 1 U 8e+10 0 e 0 2 22 0 3 4.508 8.603 1 U 4.7e+10 0 e 0 5 12 0 4 4.523 8.040 1 U 3.24e+10 0 e 0 5 24 0 5 2.204 8.587 1 U 7.86e+10 0 e 0 135 138 0 6 2.339 8.826 1 U 5.37e+09 0 e 0 19 22 0 7 3.921 8.022 1 U 2.33e+12 0 e 0 23 24 0 8 4.073 8.036 1 U 2.4e+12 0 e 0 25 24 0 9 4.716 7.909 1 U 4.67e+10 0 e 0 165 164 0 10 4.684 8.138 1 U 9.13e+09 0 e 0 165 180 0 11 4.509 8.155 1 U 4.06e+11 0 e 0 151 153 0 12 4.521 7.923 1 U 1.93e+09 0 e 0 151 164 0 13 4.467 8.186 1 U 3.68e+11 0 e 0 174 173 0 14 4.455 8.140 1 U 4.96e+10 0 e 0 174 180 0 15 4.425 8.495 1 U 4.62e+10 0 e 0 130 129 0 16 4.425 8.436 1 U 1.02e+10 0 e 0 130 132 0 17 4.426 8.291 1 U 2.38e+09 0 e 0 130 146 0 18 4.335 8.485 1 U 6.49e+10 0 e 0 124 122 0 19 4.249 8.804 1 U 2.75e+11 0 e 0 112 120 0 20 4.225 8.475 1 U 3.15e+12 0 e 0 112 111 0 21 4.215 8.191 1 U 9.11e+10 0 e 0 144 153 0 22 4.222 7.886 1 U 6.77e+10 0 e 0 168 167 0 23 4.161 8.489 1 U 3.44e+12 0 e 0 35 42 0 24 4.122 8.094 1 U 2.61e+12 0 e 0 85 94 0 25 4.101 8.396 1 U 3.43e+12 0 e 0 31 37 0 26 4.099 8.600 1 U 1.29e+11 0 e 0 51 56 0 27 4.078 8.448 1 U 3.63e+12 0 e 0 35 37 0 28 4.082 8.204 1 U 2.81e+12 0 e 0 51 50 0 29 4.089 8.179 1 U 2.87e+12 0 e 0 31 34 0 30 4.085 7.914 1 U 5.48e+10 0 e 0 159 164 0 31 4.019 8.291 1 U 1.12e+11 0 e 0 51 67 0 32 4.003 8.475 1 U 3.89e+12 0 e 0 41 42 0 33 3.958 8.351 1 U 3.46e+12 0 e 0 59 60 0 34 3.919 8.588 1 U 1.15e+12 0 e 0 57 56 0 35 3.926 8.424 1 U 3.65e+12 0 e 0 23 37 0 36 3.920 8.301 1 U 3.17e+12 0 e 0 61 67 0 37 3.824 8.167 1 U 1.11e+11 0 e 0 154 153 0 38 3.819 8.029 1 U 9.52e+10 0 e 0 68 72 0 39 3.823 7.890 1 U 1.61e+10 0 e 0 154 164 0 40 3.815 8.587 1 U 1.03e+12 0 e 0 95 99 0 41 3.812 8.351 1 U 2.93e+12 0 e 0 68 84 0 42 3.803 8.276 1 U 2.61e+12 0 e 0 68 67 0 43 3.802 8.219 1 U 2.42e+12 0 e 0 100 106 0 44 3.799 8.097 1 U 7.57e+10 0 e 0 95 94 0 45 3.737 8.795 1 U 2.24e+10 0 e 0 107 120 0 47 3.738 8.467 1 U 5.58e+10 0 e 0 68 92 0 48 3.735 8.198 1 U 9.1e+10 0 e 0 107 106 0 49 3.728 8.284 1 U 2.21e+12 0 e 0 102 101 0 50 3.675 8.386 1 U 3.63e+10 0 e 0 73 84 0 52 3.669 8.052 1 U 5.14e+10 0 e 0 73 72 0 53 3.643 8.589 1 U 8.94e+10 0 e 0 102 114 0 54 3.650 8.501 1 U 1.71e+10 0 e 0 139 143 0 55 3.647 8.164 1 U 7.19e+09 0 e 0 139 153 0 58 3.507 8.491 1 U 1.41e+11 0 e 0 131 129 0 59 3.507 8.446 1 U 3.95e+11 0 e 0 131 132 0 61 2.414 8.592 1 U 1.38e+10 0 e 0 134 138 0 62 2.423 8.434 1 U 6.56e+10 0 e 0 134 132 0 63 2.379 8.291 1 U 5.57e+10 0 e 0 103 101 0 64 2.379 8.200 1 U 2.26e+10 0 e 0 103 106 0 65 2.207 8.500 1 U 5.76e+10 0 e 0 140 143 0 66 2.221 8.436 1 U 5.31e+10 0 e 0 135 132 0 68 2.185 8.165 1 U 8.51e+10 0 e 0 155 153 0 71 2.142 8.049 1 U 9.06e+10 0 e 0 74 77 0 72 2.043 8.097 1 U 7.55e+10 0 e 0 97 94 0 73 2.013 8.822 1 U 3.53e+10 0 e 0 119 120 0 74 2.000 8.594 1 U 3.96e+11 0 e 0 97 99 0 75 2.015 8.471 1 U 1.22e+11 0 e 0 44 42 0 76 2.020 8.352 1 U 2.94e+12 0 e 0 62 60 0 77 2.024 8.265 1 U 1.14e+11 0 e 0 62 67 0 78 2.031 8.213 1 U 2.91e+12 0 e 0 44 50 0 79 1.991 8.065 1 U 2.45e+12 0 e 0 28 30 0 80 1.972 8.023 1 U 2.53e+12 0 e 0 28 24 0 82 1.900 8.481 1 U 6.92e+10 0 e 0 45 42 0 83 1.910 8.202 1 U 2.71e+12 0 e 0 45 50 0 86 1.908 7.886 1 U 4.92e+10 0 e 0 170 167 0 88 1.824 8.067 1 U 2.43e+12 0 e 0 33 30 0 93 1.703 8.182 1 U 2.3e+12 0 e 0 160 158 0 97 1.687 7.888 1 U 7.24e+10 0 e 0 160 164 0 98 1.636 8.180 1 U 2.19e+12 0 e 0 161 158 0 99 1.629 7.912 1 U 6.13e+10 0 e 0 161 164 0 101 1.540 8.604 1 U 2.5e+11 0 e 0 116 114 0 102 1.563 8.492 1 U 3.85e+11 0 e 0 128 126 0 105 1.561 8.026 1 U 1.48e+11 0 e 0 39 40 0 140 4.150 8.068 1 U 2.67e+12 0 e 0 31 30 0 141 1.863 8.204 1 U 1.26e+11 0 e 0 170 173 0 142 4.032 8.033 1 U 8.01e+11 0 e 0 41 40 0 144 2.029 8.394 1 U 2.86e+12 0 e 0 90 84 0 145 3.975 8.804 1 U 4.98e+11 0 e 0 121 120 0 146 4.081 8.803 1 U 7.42e+11 0 e 0 118 120 0 148 3.135 8.500 1 U 1.26e+11 0 e 0 145 143 0 149 3.135 8.290 1 U 5.15e+10 0 e 0 145 146 0 150 3.402 8.040 1 U 8.97e+10 0 e 0 152 150 0 151 3.405 8.163 1 U 3.85e+10 0 e 0 152 153 0 152 2.820 7.908 1 U 1.13e+11 0 e 0 166 164 0 153 2.794 8.140 1 U 2.59e+10 0 e 0 182 180 0 155 4.314 2.354 1 U 6.32e+10 0 e 0 2 19 0 156 4.313 1.834 1 U 5.16e+09 0 e 0 18 33 0 159 4.094 1.575 1 U 6.66e+11 0 e 0 118 128 0 160 4.083 1.521 1 U 1.97e+12 0 e 0 25 39 0 162 4.079 1.926 1 U 2.64e+12 0 e 0 35 45 0 167 4.157 2.210 1 U 4.18e+11 0 e 0 144 155 0 174 4.003 2.118 1 U 7.38e+10 0 e 0 61 81 0 176 3.991 1.713 1 U 6.14e+10 0 e 0 147 160 0 179 3.966 2.230 1 U 3.31e+11 0 e 0 127 140 0 180 3.973 2.015 1 U 2.69e+12 0 e 0 57 69 0 181 3.792 2.387 1 U 2.24e+11 0 e 0 93 103 0 183 3.817 2.039 1 U 6.83e+11 0 e 0 68 90 0 184 3.800 1.907 1 U 8.12e+10 0 e 0 154 170 0 189 3.698 2.042 1 U 2.1e+12 0 e 0 107 119 0 192 3.914 2.163 1 U 2.46e+10 0 e 0 59 74 0 196 3.731 1.548 1 U 3.94e+10 0 e 0 102 116 0 199 3.985 3.517 1 U 5.11e+10 0 e 0 121 131 0 200 4.424 3.144 1 U 5.03e+10 0 e 0 130 145 0 205 3.630 3.410 1 U 6.65e+10 0 e 0 139 152 0 206 4.524 2.835 1 U 1.06e+10 0 e 0 151 166 0 207 4.697 2.814 1 U 1.06e+11 0 e 0 165 182 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 . 'not observed' 9615.385 Hz . . . 4.771 . . 31295 1 2 . . H 1 H . aliased 9602.765 Hz . . . 4.771 . . 31295 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 31295 _Spectral_peak_list.ID 2 _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 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_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 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 # Number of peaks 31 1 8.006 8.819 1 U 3.01e+11 0 e 0 24 22 0 2 8.599 8.792 1 U 3.35e+11 0 e 0 12 22 0 4 8.816 8.008 1 U 1.82e+11 0 e 0 22 24 0 5 8.155 8.038 1 U 1.36e+12 0 e 0 34 30 0 6 8.476 8.208 1 U 6.72e+11 0 e 0 42 50 0 7 8.039 8.164 1 U 2.51e+12 0 e 0 30 34 0 8 8.030 8.438 1 U 1.05e+12 0 e 0 40 37 0 9 8.499 8.031 1 U 1.76e+12 0 e 0 42 40 0 10 8.272 8.043 1 U 4.56e+11 0 e 0 67 72 0 11 8.205 8.474 1 U 1.23e+12 0 e 0 50 42 0 12 8.581 8.211 1 U 2.45e+11 0 e 0 56 50 0 13 8.020 8.581 1 U 7.29e+11 0 e 0 94 99 0 14 8.285 8.494 1 U 2.14e+12 0 e 0 101 111 0 15 8.030 8.488 1 U 3.08e+11 0 e 0 40 42 0 18 8.790 8.483 1 U 3.63e+11 0 e 0 120 122 0 20 8.586 8.288 1 U 7.17e+11 0 e 0 58 67 0 21 8.585 8.343 1 U 1.62e+12 0 e 0 58 60 0 22 8.404 8.291 1 U 8.63e+11 0 e 0 60 67 0 23 8.038 8.381 1 U 3e+11 0 e 0 77 84 0 24 8.486 8.092 1 U 4.1e+12 0 e 0 92 94 0 26 8.033 8.284 1 U 6.77e+11 0 e 0 94 101 0 27 8.288 8.199 1 U 2.52e+11 0 e 0 101 106 0 28 8.601 8.495 1 U 9.74e+11 0 e 0 117 122 0 29 8.482 8.290 1 U 8.1e+11 0 e 0 143 146 0 30 8.174 7.891 1 U 8.03e+11 0 e 0 158 164 0 31 7.900 8.170 1 U 1.39e+12 0 e 0 167 173 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 . 'not observed' 9615.385 Hz . . . 4.771 . . 31295 2 2 . . H 1 H . aliased 9602.765 Hz . . . 4.771 . . 31295 2 stop_ save_