data_31296 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31296 _Entry.Title ; NMR solution structure of Manduca sexta 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. . . . 31296 2 A. Su A. . . . 31296 3 P. Combs P. . . . 31296 4 S. Roy S. . . . 31296 5 S. Marek S. . . . 31296 6 G. Cook G. A. . . 31296 7 O. Prakash O. . . . 31296 8 H. Jiang H. . . . 31296 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID AMP . 31296 'ANTIMICROBIAL PROTEIN' . 31296 DPP4 . 31296 'S8 serine protease' . 31296 'antimicrobial peptide' . 31296 'insect immunity' . 31296 'molecular dynamics simulation' . 31296 'proteolytic activation' . 31296 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31296 spectral_peak_list 2 31296 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 259 31296 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 . 31296 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 11TJ 'BMRB Entry Tracking System' 31296 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31296 _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. . . . 31296 1 2 A. Su A. . . . 31296 1 3 P. Combs P. . . . 31296 1 4 S. Roy S. . . . 31296 1 5 S. Marek S. . . . 31296 1 6 G. Cook G. A. . . 31296 1 7 O. Prakash O. . . . 31296 1 8 H. Jiang H. . . . 31296 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31296 _Assembly.ID 1 _Assembly.Name 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 . . . . . . 31296 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31296 _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 ; GRLSAIKKGGKIIKKGLGVI SAAGTAHEVYSHVKNRRN ; _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 38 _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 4026.761 _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 . 31296 1 2 . ARG . 31296 1 3 . LEU . 31296 1 4 . SER . 31296 1 5 . ALA . 31296 1 6 . ILE . 31296 1 7 . LYS . 31296 1 8 . LYS . 31296 1 9 . GLY . 31296 1 10 . GLY . 31296 1 11 . LYS . 31296 1 12 . ILE . 31296 1 13 . ILE . 31296 1 14 . LYS . 31296 1 15 . LYS . 31296 1 16 . GLY . 31296 1 17 . LEU . 31296 1 18 . GLY . 31296 1 19 . VAL . 31296 1 20 . ILE . 31296 1 21 . SER . 31296 1 22 . ALA . 31296 1 23 . ALA . 31296 1 24 . GLY . 31296 1 25 . THR . 31296 1 26 . ALA . 31296 1 27 . HIS . 31296 1 28 . GLU . 31296 1 29 . VAL . 31296 1 30 . TYR . 31296 1 31 . SER . 31296 1 32 . HIS . 31296 1 33 . VAL . 31296 1 34 . LYS . 31296 1 35 . ASN . 31296 1 36 . ARG . 31296 1 37 . ARG . 31296 1 38 . ASN . 31296 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 31296 1 . ARG 2 2 31296 1 . LEU 3 3 31296 1 . SER 4 4 31296 1 . ALA 5 5 31296 1 . ILE 6 6 31296 1 . LYS 7 7 31296 1 . LYS 8 8 31296 1 . GLY 9 9 31296 1 . GLY 10 10 31296 1 . LYS 11 11 31296 1 . ILE 12 12 31296 1 . ILE 13 13 31296 1 . LYS 14 14 31296 1 . LYS 15 15 31296 1 . GLY 16 16 31296 1 . LEU 17 17 31296 1 . GLY 18 18 31296 1 . VAL 19 19 31296 1 . ILE 20 20 31296 1 . SER 21 21 31296 1 . ALA 22 22 31296 1 . ALA 23 23 31296 1 . GLY 24 24 31296 1 . THR 25 25 31296 1 . ALA 26 26 31296 1 . HIS 27 27 31296 1 . GLU 28 28 31296 1 . VAL 29 29 31296 1 . TYR 30 30 31296 1 . SER 31 31 31296 1 . HIS 32 32 31296 1 . VAL 33 33 31296 1 . LYS 34 34 31296 1 . ASN 35 35 31296 1 . ARG 36 36 31296 1 . ARG 37 37 31296 1 . ASN 38 38 31296 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 31296 _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 . . . . . . . . . . . . . 31296 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 31296 _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' . . . . . . . . . . . . . . . . 31296 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31296 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.2 mM 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 moricin-6 'natural abundance' . . 1 $entity_1 . . 1.2 . . mM . . . . 31296 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 31296 _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' 31296 1 pressure 1 . atm 31296 1 temperature 298 . K 31296 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31296 _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' . . 31296 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 31296 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31296 _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' . . 31296 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31296 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31296 _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' . . 31296 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 31296 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 31296 _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' . . 31296 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 31296 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 31296 _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' . . 31296 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31296 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 31296 _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 31296 _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 . . . 31296 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 31296 _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 NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31296 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31296 1 3 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31296 1 4 '2D DQF-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31296 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 31296 _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 external direct 1.0 . . . . . 31296 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 31296 _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 NOESY' . . . 31296 1 2 '2D 1H-1H TOCSY' . . . 31296 1 3 '2D 1H-1H COSY' . . . 31296 1 4 '2D DQF-COSY' . . . 31296 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 GLY HA2 H 1 3.92 0.008 . 1 . . . . A 1 GLY HA2 . 31296 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.835 0.009 . 1 . . . . A 1 GLY HA3 . 31296 1 3 . 1 . 1 2 2 ARG H H 1 9.061 0.011 . 1 . . . . A 2 ARG H . 31296 1 4 . 1 . 1 2 2 ARG HA H 1 4.153 0.01 . 1 . . . . A 2 ARG HA . 31296 1 5 . 1 . 1 2 2 ARG HB2 H 1 1.901 0.012 . 2 . . . . A 2 ARG HB2 . 31296 1 6 . 1 . 1 2 2 ARG HB3 H 1 1.901 0.012 . 2 . . . . A 2 ARG HB3 . 31296 1 7 . 1 . 1 2 2 ARG HG2 H 1 1.765 0.011 . 1 . . . . A 2 ARG HG2 . 31296 1 8 . 1 . 1 2 2 ARG HG3 H 1 1.711 0.005 . 1 . . . . A 2 ARG HG3 . 31296 1 9 . 1 . 1 2 2 ARG HD2 H 1 3.257 0.012 . 2 . . . . A 2 ARG HD2 . 31296 1 10 . 1 . 1 2 2 ARG HD3 H 1 3.257 0.012 . 2 . . . . A 2 ARG HD3 . 31296 1 11 . 1 . 1 2 2 ARG HE H 1 7.572 0.011 . 1 . . . . A 2 ARG HE . 31296 1 12 . 1 . 1 3 3 LEU H H 1 8.646 0.015 . 1 . . . . A 3 LEU H . 31296 1 13 . 1 . 1 3 3 LEU HA H 1 4.213 0.01 . 1 . . . . A 3 LEU HA . 31296 1 14 . 1 . 1 3 3 LEU HB2 H 1 1.786 0.03 . 2 . . . . A 3 LEU HB2 . 31296 1 15 . 1 . 1 3 3 LEU HB3 H 1 1.786 0.03 . 2 . . . . A 3 LEU HB3 . 31296 1 16 . 1 . 1 3 3 LEU HG H 1 1.682 0.007 . 1 . . . . A 3 LEU HG . 31296 1 17 . 1 . 1 3 3 LEU HD11 H 1 1.003 0.006 . 1 . . . . A 3 LEU HD11 . 31296 1 18 . 1 . 1 3 3 LEU HD12 H 1 1.003 0.006 . 1 . . . . A 3 LEU HD12 . 31296 1 19 . 1 . 1 3 3 LEU HD13 H 1 1.003 0.006 . 1 . . . . A 3 LEU HD13 . 31296 1 20 . 1 . 1 3 3 LEU HD21 H 1 0.944 0.004 . 1 . . . . A 3 LEU HD21 . 31296 1 21 . 1 . 1 3 3 LEU HD22 H 1 0.944 0.004 . 1 . . . . A 3 LEU HD22 . 31296 1 22 . 1 . 1 3 3 LEU HD23 H 1 0.944 0.004 . 1 . . . . A 3 LEU HD23 . 31296 1 23 . 1 . 1 4 4 SER H H 1 8.326 0.015 . 1 . . . . A 4 SER H . 31296 1 24 . 1 . 1 4 4 SER HA H 1 4.106 0.01 . 1 . . . . A 4 SER HA . 31296 1 25 . 1 . 1 4 4 SER HB2 H 1 4.043 0.021 . 2 . . . . A 4 SER HB2 . 31296 1 26 . 1 . 1 4 4 SER HB3 H 1 4.043 0.021 . 2 . . . . A 4 SER HB3 . 31296 1 27 . 1 . 1 5 5 ALA H H 1 7.998 0.008 . 1 . . . . A 5 ALA H . 31296 1 28 . 1 . 1 5 5 ALA HA H 1 4.122 0.01 . 1 . . . . A 5 ALA HA . 31296 1 29 . 1 . 1 5 5 ALA HB1 H 1 1.54 0.007 . 1 . . . . A 5 ALA HB1 . 31296 1 30 . 1 . 1 5 5 ALA HB2 H 1 1.54 0.007 . 1 . . . . A 5 ALA HB2 . 31296 1 31 . 1 . 1 5 5 ALA HB3 H 1 1.54 0.007 . 1 . . . . A 5 ALA HB3 . 31296 1 32 . 1 . 1 6 6 ILE H H 1 7.997 0.018 . 1 . . . . A 6 ILE H . 31296 1 33 . 1 . 1 6 6 ILE HA H 1 3.83 0.025 . 1 . . . . A 6 ILE HA . 31296 1 34 . 1 . 1 6 6 ILE HB H 1 2.063 0.017 . 1 . . . . A 6 ILE HB . 31296 1 35 . 1 . 1 6 6 ILE HG12 H 1 1.229 0.009 . 2 . . . . A 6 ILE HG12 . 31296 1 36 . 1 . 1 6 6 ILE HG13 H 1 1.229 0.009 . 2 . . . . A 6 ILE HG13 . 31296 1 37 . 1 . 1 6 6 ILE HG21 H 1 0.973 0.006 . 1 . . . . A 6 ILE HG21 . 31296 1 38 . 1 . 1 6 6 ILE HG22 H 1 0.973 0.006 . 1 . . . . A 6 ILE HG22 . 31296 1 39 . 1 . 1 6 6 ILE HG23 H 1 0.973 0.006 . 1 . . . . A 6 ILE HG23 . 31296 1 40 . 1 . 1 6 6 ILE HD11 H 1 0.902 0.000 . 1 . . . . A 6 ILE HD11 . 31296 1 41 . 1 . 1 6 6 ILE HD12 H 1 0.902 0.000 . 1 . . . . A 6 ILE HD12 . 31296 1 42 . 1 . 1 6 6 ILE HD13 H 1 0.902 0.000 . 1 . . . . A 6 ILE HD13 . 31296 1 43 . 1 . 1 7 7 LYS H H 1 8.013 0.021 . 1 . . . . A 7 LYS H . 31296 1 44 . 1 . 1 7 7 LYS HA H 1 4.016 0.018 . 1 . . . . A 7 LYS HA . 31296 1 45 . 1 . 1 7 7 LYS HB2 H 1 2.113 0.007 . 2 . . . . A 7 LYS HB2 . 31296 1 46 . 1 . 1 7 7 LYS HB3 H 1 2.113 0.007 . 2 . . . . A 7 LYS HB3 . 31296 1 47 . 1 . 1 7 7 LYS HG2 H 1 1.737 0.006 . 2 . . . . A 7 LYS HG2 . 31296 1 48 . 1 . 1 7 7 LYS HG3 H 1 1.737 0.006 . 2 . . . . A 7 LYS HG3 . 31296 1 49 . 1 . 1 7 7 LYS HD2 H 1 1.97 0.006 . 2 . . . . A 7 LYS HD2 . 31296 1 50 . 1 . 1 7 7 LYS HD3 H 1 1.97 0.006 . 2 . . . . A 7 LYS HD3 . 31296 1 51 . 1 . 1 7 7 LYS HE2 H 1 2.956 0.007 . 2 . . . . A 7 LYS HE2 . 31296 1 52 . 1 . 1 7 7 LYS HE3 H 1 2.956 0.007 . 2 . . . . A 7 LYS HE3 . 31296 1 53 . 1 . 1 8 8 LYS H H 1 8.606 0.022 . 1 . . . . A 8 LYS H . 31296 1 54 . 1 . 1 8 8 LYS HA H 1 4.159 0.023 . 1 . . . . A 8 LYS HA . 31296 1 55 . 1 . 1 8 8 LYS HB2 H 1 2.005 0.009 . 2 . . . . A 8 LYS HB2 . 31296 1 56 . 1 . 1 8 8 LYS HB3 H 1 2.005 0.009 . 2 . . . . A 8 LYS HB3 . 31296 1 57 . 1 . 1 8 8 LYS HG2 H 1 1.788 0 . 2 . . . . A 8 LYS HG2 . 31296 1 58 . 1 . 1 8 8 LYS HG3 H 1 1.788 0 . 2 . . . . A 8 LYS HG3 . 31296 1 59 . 1 . 1 8 8 LYS HD2 H 1 1.57 0 . 2 . . . . A 8 LYS HD2 . 31296 1 60 . 1 . 1 8 8 LYS HD3 H 1 1.57 0 . 2 . . . . A 8 LYS HD3 . 31296 1 61 . 1 . 1 9 9 GLY H H 1 8.591 0.015 . 1 . . . . A 9 GLY H . 31296 1 62 . 1 . 1 9 9 GLY HA2 H 1 3.968 0.017 . 1 . . . . A 9 GLY HA2 . 31296 1 63 . 1 . 1 9 9 GLY HA3 H 1 3.912 0.009 . 1 . . . . A 9 GLY HA3 . 31296 1 64 . 1 . 1 10 10 GLY H H 1 8.545 0.007 . 1 . . . . A 10 GLY H . 31296 1 65 . 1 . 1 10 10 GLY HA2 H 1 3.93 0.017 . 2 . . . . A 10 GLY HA2 . 31296 1 66 . 1 . 1 10 10 GLY HA3 H 1 3.93 0.017 . 2 . . . . A 10 GLY HA3 . 31296 1 67 . 1 . 1 11 11 LYS H H 1 8.401 0.014 . 1 . . . . A 11 LYS H . 31296 1 68 . 1 . 1 11 11 LYS HA H 1 4.004 0.006 . 1 . . . . A 11 LYS HA . 31296 1 69 . 1 . 1 11 11 LYS HB2 H 1 2.006 0.027 . 1 . . . . A 11 LYS HB2 . 31296 1 70 . 1 . 1 11 11 LYS HB3 H 1 1.924 0.002 . 1 . . . . A 11 LYS HB3 . 31296 1 71 . 1 . 1 11 11 LYS HG2 H 1 1.476 0.008 . 2 . . . . A 11 LYS HG2 . 31296 1 72 . 1 . 1 11 11 LYS HG3 H 1 1.476 0.008 . 2 . . . . A 11 LYS HG3 . 31296 1 73 . 1 . 1 11 11 LYS HD2 H 1 1.689 0.001 . 2 . . . . A 11 LYS HD2 . 31296 1 74 . 1 . 1 11 11 LYS HD3 H 1 1.689 0.001 . 2 . . . . A 11 LYS HD3 . 31296 1 75 . 1 . 1 11 11 LYS HE2 H 1 2.921 0.002 . 2 . . . . A 11 LYS HE2 . 31296 1 76 . 1 . 1 11 11 LYS HE3 H 1 2.921 0.002 . 2 . . . . A 11 LYS HE3 . 31296 1 77 . 1 . 1 12 12 ILE H H 1 8.239 0.026 . 1 . . . . A 12 ILE H . 31296 1 78 . 1 . 1 12 12 ILE HA H 1 3.817 0.02 . 1 . . . . A 12 ILE HA . 31296 1 79 . 1 . 1 12 12 ILE HB H 1 2.003 0.019 . 1 . . . . A 12 ILE HB . 31296 1 80 . 1 . 1 12 12 ILE HG12 H 1 1.234 0.006 . 2 . . . . A 12 ILE HG12 . 31296 1 81 . 1 . 1 12 12 ILE HG13 H 1 1.234 0.006 . 2 . . . . A 12 ILE HG13 . 31296 1 82 . 1 . 1 12 12 ILE HG21 H 1 0.962 0.015 . 1 . . . . A 12 ILE HG21 . 31296 1 83 . 1 . 1 12 12 ILE HG22 H 1 0.962 0.015 . 1 . . . . A 12 ILE HG22 . 31296 1 84 . 1 . 1 12 12 ILE HG23 H 1 0.962 0.015 . 1 . . . . A 12 ILE HG23 . 31296 1 85 . 1 . 1 12 12 ILE HD11 H 1 0.902 0.000 . 1 . . . . A 12 ILE HD11 . 31296 1 86 . 1 . 1 12 12 ILE HD12 H 1 0.902 0.000 . 1 . . . . A 12 ILE HD12 . 31296 1 87 . 1 . 1 12 12 ILE HD13 H 1 0.902 0.000 . 1 . . . . A 12 ILE HD13 . 31296 1 88 . 1 . 1 13 13 ILE H H 1 8.03 0.017 . 1 . . . . A 13 ILE H . 31296 1 89 . 1 . 1 13 13 ILE HA H 1 3.672 0.016 . 1 . . . . A 13 ILE HA . 31296 1 90 . 1 . 1 13 13 ILE HB H 1 2.153 0.002 . 1 . . . . A 13 ILE HB . 31296 1 91 . 1 . 1 13 13 ILE HG12 H 1 1.172 0.002 . 2 . . . . A 13 ILE HG12 . 31296 1 92 . 1 . 1 13 13 ILE HG13 H 1 1.172 0.002 . 2 . . . . A 13 ILE HG13 . 31296 1 93 . 1 . 1 13 13 ILE HG21 H 1 0.974 0.004 . 1 . . . . A 13 ILE HG21 . 31296 1 94 . 1 . 1 13 13 ILE HG22 H 1 0.974 0.004 . 1 . . . . A 13 ILE HG22 . 31296 1 95 . 1 . 1 13 13 ILE HG23 H 1 0.974 0.004 . 1 . . . . A 13 ILE HG23 . 31296 1 96 . 1 . 1 13 13 ILE HD11 H 1 0.902 0.000 . 1 . . . . A 13 ILE HD11 . 31296 1 97 . 1 . 1 13 13 ILE HD12 H 1 0.902 0.000 . 1 . . . . A 13 ILE HD12 . 31296 1 98 . 1 . 1 13 13 ILE HD13 H 1 0.902 0.000 . 1 . . . . A 13 ILE HD13 . 31296 1 99 . 1 . 1 14 14 LYS H H 1 8.363 0.018 . 1 . . . . A 14 LYS H . 31296 1 100 . 1 . 1 14 14 LYS HA H 1 4.12 0.01 . 1 . . . . A 14 LYS HA . 31296 1 101 . 1 . 1 14 14 LYS HB2 H 1 2.032 0.009 . 2 . . . . A 14 LYS HB2 . 31296 1 102 . 1 . 1 14 14 LYS HB3 H 1 2.032 0.009 . 2 . . . . A 14 LYS HB3 . 31296 1 103 . 1 . 1 14 14 LYS HG2 H 1 1.505 0 . 2 . . . . A 14 LYS HG2 . 31296 1 104 . 1 . 1 14 14 LYS HG3 H 1 1.505 0 . 2 . . . . A 14 LYS HG3 . 31296 1 105 . 1 . 1 14 14 LYS HD2 H 1 1.678 0 . 2 . . . . A 14 LYS HD2 . 31296 1 106 . 1 . 1 14 14 LYS HD3 H 1 1.678 0 . 2 . . . . A 14 LYS HD3 . 31296 1 107 . 1 . 1 14 14 LYS HE2 H 1 2.917 0.004 . 2 . . . . A 14 LYS HE2 . 31296 1 108 . 1 . 1 14 14 LYS HE3 H 1 2.917 0.004 . 2 . . . . A 14 LYS HE3 . 31296 1 109 . 1 . 1 15 15 LYS H H 1 8.325 0.012 . 1 . . . . A 15 LYS H . 31296 1 110 . 1 . 1 15 15 LYS HA H 1 3.956 0.009 . 1 . . . . A 15 LYS HA . 31296 1 111 . 1 . 1 15 15 LYS HB2 H 1 2.032 0.013 . 1 . . . . A 15 LYS HB2 . 31296 1 112 . 1 . 1 15 15 LYS HB3 H 1 1.954 0.004 . 1 . . . . A 15 LYS HB3 . 31296 1 113 . 1 . 1 15 15 LYS HG2 H 1 1.478 0 . 2 . . . . A 15 LYS HG2 . 31296 1 114 . 1 . 1 15 15 LYS HG3 H 1 1.478 0 . 2 . . . . A 15 LYS HG3 . 31296 1 115 . 1 . 1 15 15 LYS HD2 H 1 1.692 0 . 2 . . . . A 15 LYS HD2 . 31296 1 116 . 1 . 1 15 15 LYS HD3 H 1 1.692 0 . 2 . . . . A 15 LYS HD3 . 31296 1 117 . 1 . 1 15 15 LYS HE2 H 1 2.924 0.002 . 2 . . . . A 15 LYS HE2 . 31296 1 118 . 1 . 1 15 15 LYS HE3 H 1 2.924 0.002 . 2 . . . . A 15 LYS HE3 . 31296 1 119 . 1 . 1 16 16 GLY H H 1 8.409 0.02 . 1 . . . . A 16 GLY H . 31296 1 120 . 1 . 1 16 16 GLY HA2 H 1 3.917 0.006 . 1 . . . . A 16 GLY HA2 . 31296 1 121 . 1 . 1 16 16 GLY HA3 H 1 3.844 0.017 . 1 . . . . A 16 GLY HA3 . 31296 1 122 . 1 . 1 17 17 LEU H H 1 8.469 0.017 . 1 . . . . A 17 LEU H . 31296 1 123 . 1 . 1 17 17 LEU HB2 H 1 2.029 0 . 2 . . . . A 17 LEU HB2 . 31296 1 124 . 1 . 1 17 17 LEU HB3 H 1 2.029 0 . 2 . . . . A 17 LEU HB3 . 31296 1 125 . 1 . 1 17 17 LEU HG H 1 0.971 0 . 1 . . . . A 17 LEU HG . 31296 1 126 . 1 . 1 17 17 LEU HD11 H 1 1.203 0.000 . 1 . . . . A 17 LEU HD11 . 31296 1 127 . 1 . 1 17 17 LEU HD12 H 1 1.203 0.000 . 1 . . . . A 17 LEU HD12 . 31296 1 128 . 1 . 1 17 17 LEU HD13 H 1 1.203 0.000 . 1 . . . . A 17 LEU HD13 . 31296 1 129 . 1 . 1 18 18 GLY H H 1 8.591 0.025 . 1 . . . . A 18 GLY H . 31296 1 130 . 1 . 1 18 18 GLY HA2 H 1 3.954 0.004 . 1 . . . . A 18 GLY HA2 . 31296 1 131 . 1 . 1 18 18 GLY HA3 H 1 3.83 0.012 . 1 . . . . A 18 GLY HA3 . 31296 1 132 . 1 . 1 19 19 VAL H H 1 8.279 0.008 . 1 . . . . A 19 VAL H . 31296 1 133 . 1 . 1 19 19 VAL HA H 1 3.741 0.02 . 1 . . . . A 19 VAL HA . 31296 1 134 . 1 . 1 19 19 VAL HB H 1 2.393 0.007 . 1 . . . . A 19 VAL HB . 31296 1 135 . 1 . 1 19 19 VAL HG11 H 1 1.168 0.001 . 1 . . . . A 19 VAL HG11 . 31296 1 136 . 1 . 1 19 19 VAL HG12 H 1 1.168 0.001 . 1 . . . . A 19 VAL HG12 . 31296 1 137 . 1 . 1 19 19 VAL HG13 H 1 1.168 0.001 . 1 . . . . A 19 VAL HG13 . 31296 1 138 . 1 . 1 19 19 VAL HG21 H 1 1.011 0.002 . 1 . . . . A 19 VAL HG21 . 31296 1 139 . 1 . 1 19 19 VAL HG22 H 1 1.011 0.002 . 1 . . . . A 19 VAL HG22 . 31296 1 140 . 1 . 1 19 19 VAL HG23 H 1 1.011 0.002 . 1 . . . . A 19 VAL HG23 . 31296 1 141 . 1 . 1 20 20 ILE H H 1 8.187 0.012 . 1 . . . . A 20 ILE H . 31296 1 142 . 1 . 1 20 20 ILE HA H 1 3.748 0.009 . 1 . . . . A 20 ILE HA . 31296 1 143 . 1 . 1 20 20 ILE HB H 1 2.026 0.012 . 1 . . . . A 20 ILE HB . 31296 1 144 . 1 . 1 20 20 ILE HG12 H 1 1.228 0.003 . 2 . . . . A 20 ILE HG12 . 31296 1 145 . 1 . 1 20 20 ILE HG13 H 1 1.228 0.003 . 2 . . . . A 20 ILE HG13 . 31296 1 146 . 1 . 1 20 20 ILE HG21 H 1 0.979 0.000 . 1 . . . . A 20 ILE HG21 . 31296 1 147 . 1 . 1 20 20 ILE HG22 H 1 0.979 0.000 . 1 . . . . A 20 ILE HG22 . 31296 1 148 . 1 . 1 20 20 ILE HG23 H 1 0.979 0.000 . 1 . . . . A 20 ILE HG23 . 31296 1 149 . 1 . 1 20 20 ILE HD11 H 1 0.895 0.000 . 1 . . . . A 20 ILE HD11 . 31296 1 150 . 1 . 1 20 20 ILE HD12 H 1 0.895 0.000 . 1 . . . . A 20 ILE HD12 . 31296 1 151 . 1 . 1 20 20 ILE HD13 H 1 0.895 0.000 . 1 . . . . A 20 ILE HD13 . 31296 1 152 . 1 . 1 21 21 SER H H 1 8.461 0.015 . 1 . . . . A 21 SER H . 31296 1 153 . 1 . 1 21 21 SER HA H 1 4.249 0.009 . 1 . . . . A 21 SER HA . 31296 1 154 . 1 . 1 21 21 SER HB2 H 1 4.088 0.007 . 1 . . . . A 21 SER HB2 . 31296 1 155 . 1 . 1 21 21 SER HB3 H 1 4 0.027 . 1 . . . . A 21 SER HB3 . 31296 1 156 . 1 . 1 22 22 ALA H H 1 8.619 0.021 . 1 . . . . A 22 ALA H . 31296 1 157 . 1 . 1 22 22 ALA HA H 1 4.103 0.011 . 1 . . . . A 22 ALA HA . 31296 1 158 . 1 . 1 22 22 ALA HB1 H 1 1.551 0.01 . 1 . . . . A 22 ALA HB1 . 31296 1 159 . 1 . 1 22 22 ALA HB2 H 1 1.551 0.01 . 1 . . . . A 22 ALA HB2 . 31296 1 160 . 1 . 1 22 22 ALA HB3 H 1 1.551 0.01 . 1 . . . . A 22 ALA HB3 . 31296 1 161 . 1 . 1 23 23 ALA H H 1 8.597 0.008 . 1 . . . . A 23 ALA H . 31296 1 162 . 1 . 1 23 23 ALA HA H 1 4.107 0.003 . 1 . . . . A 23 ALA HA . 31296 1 163 . 1 . 1 23 23 ALA HB1 H 1 1.548 0.009 . 1 . . . . A 23 ALA HB1 . 31296 1 164 . 1 . 1 23 23 ALA HB2 H 1 1.548 0.009 . 1 . . . . A 23 ALA HB2 . 31296 1 165 . 1 . 1 23 23 ALA HB3 H 1 1.548 0.009 . 1 . . . . A 23 ALA HB3 . 31296 1 166 . 1 . 1 24 24 GLY H H 1 8.791 0.01 . 1 . . . . A 24 GLY H . 31296 1 167 . 1 . 1 24 24 GLY HA2 H 1 3.993 0.007 . 1 . . . . A 24 GLY HA2 . 31296 1 168 . 1 . 1 24 24 GLY HA3 H 1 3.914 0.016 . 1 . . . . A 24 GLY HA3 . 31296 1 169 . 1 . 1 25 25 THR H H 1 8.483 0.016 . 1 . . . . A 25 THR H . 31296 1 170 . 1 . 1 25 25 THR HA H 1 4.014 0.042 . 1 . . . . A 25 THR HA . 31296 1 171 . 1 . 1 25 25 THR HB H 1 4.337 0.007 . 1 . . . . A 25 THR HB . 31296 1 172 . 1 . 1 25 25 THR HG21 H 1 1.232 0.000 . 1 . . . . A 25 THR HG21 . 31296 1 173 . 1 . 1 25 25 THR HG22 H 1 1.232 0.000 . 1 . . . . A 25 THR HG22 . 31296 1 174 . 1 . 1 25 25 THR HG23 H 1 1.232 0.000 . 1 . . . . A 25 THR HG23 . 31296 1 175 . 1 . 1 26 26 ALA H H 1 8.505 0.028 . 1 . . . . A 26 ALA H . 31296 1 176 . 1 . 1 26 26 ALA HA H 1 4.171 0.024 . 1 . . . . A 26 ALA HA . 31296 1 177 . 1 . 1 26 26 ALA HB1 H 1 1.577 0.01 . 1 . . . . A 26 ALA HB1 . 31296 1 178 . 1 . 1 26 26 ALA HB2 H 1 1.577 0.01 . 1 . . . . A 26 ALA HB2 . 31296 1 179 . 1 . 1 26 26 ALA HB3 H 1 1.577 0.01 . 1 . . . . A 26 ALA HB3 . 31296 1 180 . 1 . 1 27 27 HIS H H 1 8.491 0.02 . 1 . . . . A 27 HIS H . 31296 1 181 . 1 . 1 27 27 HIS HA H 1 4.425 0.027 . 1 . . . . A 27 HIS HA . 31296 1 182 . 1 . 1 27 27 HIS HB2 H 1 3.516 0.013 . 2 . . . . A 27 HIS HB2 . 31296 1 183 . 1 . 1 27 27 HIS HB3 H 1 3.516 0.013 . 2 . . . . A 27 HIS HB3 . 31296 1 184 . 1 . 1 28 28 GLU H H 1 8.428 0.009 . 1 . . . . A 28 GLU H . 31296 1 185 . 1 . 1 28 28 GLU HA H 1 4.089 0.024 . 1 . . . . A 28 GLU HA . 31296 1 186 . 1 . 1 28 28 GLU HB2 H 1 2.431 0.015 . 1 . . . . A 28 GLU HB2 . 31296 1 187 . 1 . 1 28 28 GLU HB3 H 1 2.24 0.005 . 1 . . . . A 28 GLU HB3 . 31296 1 188 . 1 . 1 28 28 GLU HG2 H 1 2.631 0.001 . 1 . . . . A 28 GLU HG2 . 31296 1 189 . 1 . 1 28 28 GLU HG3 H 1 2.527 0.003 . 1 . . . . A 28 GLU HG3 . 31296 1 190 . 1 . 1 29 29 VAL H H 1 8.589 0.015 . 1 . . . . A 29 VAL H . 31296 1 191 . 1 . 1 29 29 VAL HA H 1 3.653 0.019 . 1 . . . . A 29 VAL HA . 31296 1 192 . 1 . 1 29 29 VAL HB H 1 2.21 0.018 . 1 . . . . A 29 VAL HB . 31296 1 193 . 1 . 1 29 29 VAL HG11 H 1 1.105 0 . 1 . . . . A 29 VAL HG11 . 31296 1 194 . 1 . 1 29 29 VAL HG12 H 1 1.105 0 . 1 . . . . A 29 VAL HG12 . 31296 1 195 . 1 . 1 29 29 VAL HG13 H 1 1.105 0 . 1 . . . . A 29 VAL HG13 . 31296 1 196 . 1 . 1 29 29 VAL HG21 H 1 0.91 0 . 1 . . . . A 29 VAL HG21 . 31296 1 197 . 1 . 1 29 29 VAL HG22 H 1 0.91 0 . 1 . . . . A 29 VAL HG22 . 31296 1 198 . 1 . 1 29 29 VAL HG23 H 1 0.91 0 . 1 . . . . A 29 VAL HG23 . 31296 1 199 . 1 . 1 30 30 TYR H H 1 8.495 0.008 . 1 . . . . A 30 TYR H . 31296 1 200 . 1 . 1 30 30 TYR HA H 1 4.176 0.004 . 1 . . . . A 30 TYR HA . 31296 1 201 . 1 . 1 30 30 TYR HB2 H 1 3.151 0.011 . 2 . . . . A 30 TYR HB2 . 31296 1 202 . 1 . 1 30 30 TYR HB3 H 1 3.151 0.011 . 2 . . . . A 30 TYR HB3 . 31296 1 203 . 1 . 1 31 31 SER H H 1 8.285 0.01 . 1 . . . . A 31 SER H . 31296 1 204 . 1 . 1 31 31 SER HA H 1 4.035 0.011 . 1 . . . . A 31 SER HA . 31296 1 205 . 1 . 1 31 31 SER HB2 H 1 3.928 0 . 1 . . . . A 31 SER HB2 . 31296 1 206 . 1 . 1 31 31 SER HB3 H 1 3.879 0.006 . 1 . . . . A 31 SER HB3 . 31296 1 207 . 1 . 1 32 32 HIS H H 1 8.028 0.015 . 1 . . . . A 32 HIS H . 31296 1 208 . 1 . 1 32 32 HIS HA H 1 4.526 0.021 . 1 . . . . A 32 HIS HA . 31296 1 209 . 1 . 1 32 32 HIS HB2 H 1 3.415 0.011 . 2 . . . . A 32 HIS HB2 . 31296 1 210 . 1 . 1 32 32 HIS HB3 H 1 3.415 0.011 . 2 . . . . A 32 HIS HB3 . 31296 1 211 . 1 . 1 33 33 VAL H H 1 8.157 0.018 . 1 . . . . A 33 VAL H . 31296 1 212 . 1 . 1 33 33 VAL HA H 1 3.828 0.006 . 1 . . . . A 33 VAL HA . 31296 1 213 . 1 . 1 33 33 VAL HB H 1 2.191 0.014 . 1 . . . . A 33 VAL HB . 31296 1 214 . 1 . 1 33 33 VAL HG11 H 1 1.087 0.001 . 1 . . . . A 33 VAL HG11 . 31296 1 215 . 1 . 1 33 33 VAL HG12 H 1 1.087 0.001 . 1 . . . . A 33 VAL HG12 . 31296 1 216 . 1 . 1 33 33 VAL HG13 H 1 1.087 0.001 . 1 . . . . A 33 VAL HG13 . 31296 1 217 . 1 . 1 33 33 VAL HG21 H 1 0.968 0 . 1 . . . . A 33 VAL HG21 . 31296 1 218 . 1 . 1 33 33 VAL HG22 H 1 0.968 0 . 1 . . . . A 33 VAL HG22 . 31296 1 219 . 1 . 1 33 33 VAL HG23 H 1 0.968 0 . 1 . . . . A 33 VAL HG23 . 31296 1 220 . 1 . 1 34 34 LYS H H 1 8.156 0.009 . 1 . . . . A 34 LYS H . 31296 1 221 . 1 . 1 34 34 LYS HA H 1 4.109 0.02 . 1 . . . . A 34 LYS HA . 31296 1 222 . 1 . 1 34 34 LYS HB2 H 1 2 0.014 . 1 . . . . A 34 LYS HB2 . 31296 1 223 . 1 . 1 34 34 LYS HB3 H 1 1.908 0.012 . 1 . . . . A 34 LYS HB3 . 31296 1 224 . 1 . 1 34 34 LYS HG2 H 1 1.477 0 . 1 . . . . A 34 LYS HG2 . 31296 1 225 . 1 . 1 34 34 LYS HG3 H 1 1.356 0 . 1 . . . . A 34 LYS HG3 . 31296 1 226 . 1 . 1 34 34 LYS HD2 H 1 1.711 0 . 1 . . . . A 34 LYS HD2 . 31296 1 227 . 1 . 1 34 34 LYS HD3 H 1 1.635 0 . 1 . . . . A 34 LYS HD3 . 31296 1 228 . 1 . 1 34 34 LYS HE2 H 1 2.917 0 . 2 . . . . A 34 LYS HE2 . 31296 1 229 . 1 . 1 34 34 LYS HE3 H 1 2.917 0 . 2 . . . . A 34 LYS HE3 . 31296 1 230 . 1 . 1 35 35 ASN H H 1 7.904 0.019 . 1 . . . . A 35 ASN H . 31296 1 231 . 1 . 1 35 35 ASN HA H 1 4.736 0.011 . 1 . . . . A 35 ASN HA . 31296 1 232 . 1 . 1 35 35 ASN HB2 H 1 2.833 0.008 . 2 . . . . A 35 ASN HB2 . 31296 1 233 . 1 . 1 35 35 ASN HB3 H 1 2.833 0.008 . 2 . . . . A 35 ASN HB3 . 31296 1 234 . 1 . 1 35 35 ASN HD21 H 1 7.587 0.007 . 1 . . . . A 35 ASN HD21 . 31296 1 235 . 1 . 1 35 35 ASN HD22 H 1 6.908 0.009 . 1 . . . . A 35 ASN HD22 . 31296 1 236 . 1 . 1 36 36 ARG H H 1 7.885 0.01 . 1 . . . . A 36 ARG H . 31296 1 237 . 1 . 1 36 36 ARG HA H 1 4.232 0.011 . 1 . . . . A 36 ARG HA . 31296 1 238 . 1 . 1 36 36 ARG HB2 H 1 1.977 0.003 . 1 . . . . A 36 ARG HB2 . 31296 1 239 . 1 . 1 36 36 ARG HB3 H 1 1.895 0.02 . 1 . . . . A 36 ARG HB3 . 31296 1 240 . 1 . 1 36 36 ARG HG2 H 1 1.694 0.005 . 2 . . . . A 36 ARG HG2 . 31296 1 241 . 1 . 1 36 36 ARG HG3 H 1 1.694 0.005 . 2 . . . . A 36 ARG HG3 . 31296 1 242 . 1 . 1 36 36 ARG HD2 H 1 3.219 0.005 . 2 . . . . A 36 ARG HD2 . 31296 1 243 . 1 . 1 36 36 ARG HD3 H 1 3.219 0.005 . 2 . . . . A 36 ARG HD3 . 31296 1 244 . 1 . 1 36 36 ARG HE H 1 7.394 0.009 . 1 . . . . A 36 ARG HE . 31296 1 245 . 1 . 1 37 37 ARG H H 1 8.181 0.01 . 1 . . . . A 37 ARG H . 31296 1 246 . 1 . 1 37 37 ARG HA H 1 4.467 0.012 . 1 . . . . A 37 ARG HA . 31296 1 247 . 1 . 1 37 37 ARG HB2 H 1 1.936 0.026 . 2 . . . . A 37 ARG HB2 . 31296 1 248 . 1 . 1 37 37 ARG HB3 H 1 1.936 0.026 . 2 . . . . A 37 ARG HB3 . 31296 1 249 . 1 . 1 37 37 ARG HG2 H 1 1.742 0 . 1 . . . . A 37 ARG HG2 . 31296 1 250 . 1 . 1 37 37 ARG HG3 H 1 1.682 0 . 1 . . . . A 37 ARG HG3 . 31296 1 251 . 1 . 1 37 37 ARG HD2 H 1 3.209 0 . 2 . . . . A 37 ARG HD2 . 31296 1 252 . 1 . 1 37 37 ARG HD3 H 1 3.209 0 . 2 . . . . A 37 ARG HD3 . 31296 1 253 . 1 . 1 37 37 ARG HE H 1 7.374 0 . 1 . . . . A 37 ARG HE . 31296 1 254 . 1 . 1 38 38 ASN H H 1 8.135 0.013 . 1 . . . . A 38 ASN H . 31296 1 255 . 1 . 1 38 38 ASN HA H 1 4.678 0.007 . 1 . . . . A 38 ASN HA . 31296 1 256 . 1 . 1 38 38 ASN HB2 H 1 2.809 0.007 . 2 . . . . A 38 ASN HB2 . 31296 1 257 . 1 . 1 38 38 ASN HB3 H 1 2.809 0.007 . 2 . . . . A 38 ASN HB3 . 31296 1 258 . 1 . 1 38 38 ASN HD21 H 1 7.624 0.003 . 1 . . . . A 38 ASN HD21 . 31296 1 259 . 1 . 1 38 38 ASN HD22 H 1 6.941 0.007 . 1 . . . . A 38 ASN HD22 . 31296 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 31296 _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 1 _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 145 1 3.998 8.784 1 U 1.66e+11 0 e 0 189 188 0 2 4.233 8.306 1 U 2.71e+10 0 e 0 24 32 0 3 4.128 8.000 1 U 4.42e+11 0 e 0 33 38 0 4 4.057 7.986 1 U 5.21e+11 0 e 0 238 244 0 5 3.868 7.997 1 U 1.26e+12 0 e 0 45 56 0 6 4.116 8.577 1 U 2.72e+12 0 e 0 67 73 0 7 3.982 8.571 1 U 2.9e+12 0 e 0 57 66 0 8 3.850 8.553 1 U 2.97e+12 0 e 0 45 78 0 10 3.953 8.420 1 U 2.71e+12 0 e 0 80 86 0 12 3.997 8.328 1 U 1.06e+09 0 e 0 87 128 0 14 3.836 8.317 1 U 2.28e+10 0 e 0 45 32 0 15 3.832 8.256 1 U 2.52e+12 0 e 0 99 98 0 16 3.752 8.276 1 U 4.14e+10 0 e 0 155 154 0 17 3.695 8.028 1 U 3.65e+10 0 e 0 224 244 0 18 3.945 8.014 1 U 1.33e+12 0 e 0 80 108 0 20 4.452 8.479 1 U 5.34e+10 0 e 0 208 207 0 21 4.357 8.481 1 U 2.81e+12 0 e 0 208 231 0 22 4.260 8.459 1 U 2.77e+12 0 e 0 173 172 0 23 4.190 8.483 1 U 2.56e+12 0 e 0 202 207 0 24 4.113 8.539 1 U 2.73e+12 0 e 0 67 78 0 25 4.113 8.437 1 U 2.62e+12 0 e 0 202 214 0 26 4.071 8.472 1 U 2.73e+12 0 e 0 195 201 0 27 3.857 8.567 1 U 2.89e+12 0 e 0 139 148 0 28 3.773 8.174 1 U 1.55e+12 0 e 0 155 163 0 29 4.232 8.633 1 U 6.01e+10 0 e 0 173 179 0 30 4.108 8.788 1 U 3.46e+11 0 e 0 185 188 0 31 3.534 8.479 1 U 8.86e+10 0 e 0 210 207 0 32 4.486 8.138 1 U 5.07e+10 0 e 0 245 250 0 33 4.122 7.898 1 U 2.35e+10 0 e 0 259 270 0 34 4.759 7.891 1 U 5.55e+10 0 e 0 271 280 0 35 4.247 8.180 1 U 7.5e+10 0 e 0 281 291 0 37 4.179 9.054 1 U 2.17e+10 0 e 0 10 9 0 39 3.856 8.151 1 U 7.21e+10 0 e 0 150 163 0 41 4.116 8.153 1 U 9.51e+10 0 e 0 259 291 0 42 4.489 8.181 1 U 2.42e+10 0 e 0 292 291 0 43 4.723 8.128 1 U 1.17e+10 0 e 0 271 302 0 44 3.664 8.582 1 U 2.84e+10 0 e 0 224 223 0 45 4.142 8.364 1 U 2.51e+12 0 e 0 119 118 0 46 1.930 8.623 1 U 1.46e+12 0 e 0 16 23 0 48 1.853 8.326 1 U 2.1e+12 0 e 0 27 32 0 49 1.549 7.988 1 U 9.96e+10 0 e 0 41 44 0 50 2.082 7.999 1 U 6.93e+11 0 e 0 46 56 0 51 2.015 8.587 1 U 2.26e+11 0 e 0 69 73 0 52 2.236 8.580 1 U 5.91e+10 0 e 0 217 223 0 53 2.043 8.255 1 U 1.91e+12 0 e 0 88 98 0 55 2.034 8.331 1 U 2.01e+12 0 e 0 121 128 0 56 2.013 8.388 1 U 2.08e+12 0 e 0 130 137 0 57 2.400 8.185 1 U 1.99e+10 0 e 0 156 163 0 58 2.037 8.456 1 U 2.37e+12 0 e 0 165 172 0 59 1.569 8.592 1 U 1.74e+11 0 e 0 181 184 0 60 1.562 8.783 1 U 4.18e+10 0 e 0 186 188 0 61 1.591 8.480 1 U 2.46e+11 0 e 0 204 207 0 62 3.535 8.438 1 U 4.44e+11 0 e 0 210 214 0 63 2.233 8.492 1 U 4.58e+10 0 e 0 225 231 0 64 3.165 8.275 1 U 3.18e+10 0 e 0 234 237 0 65 3.430 8.150 1 U 1.93e+10 0 e 0 247 250 0 66 2.212 8.150 1 U 5.88e+10 0 e 0 252 258 0 67 1.925 7.881 1 U 1.24e+11 0 e 0 261 270 0 68 2.846 7.895 1 U 7.99e+10 0 e 0 276 280 0 69 1.892 8.192 1 U 2.06e+12 0 e 0 283 291 0 70 2.034 8.190 1 U 2e+12 0 e 0 165 163 0 71 1.913 8.163 1 U 2.11e+12 0 e 0 298 302 0 72 4.134 1.550 1 U 5.33e+11 0 e 0 10 41 0 75 4.184 2.210 1 U 6.26e+11 0 e 0 202 225 0 76 4.148 1.907 1 U 2e+12 0 e 0 259 298 0 79 4.039 1.978 1 U 1.43e+12 0 e 0 238 260 0 80 4.011 1.999 1 U 1.46e+12 0 e 0 74 101 0 81 3.988 2.250 1 U 1.15e+12 0 e 0 189 217 0 83 3.836 1.858 1 U 5.21e+11 0 e 0 251 283 0 87 4.146 2.010 1 U 1.57e+12 0 e 0 39 69 0 88 3.852 2.033 1 U 1.77e+12 0 e 0 99 130 0 94 3.977 2.412 1 U 5.31e+10 0 e 0 189 216 0 95 3.817 2.393 1 U 2.26e+11 0 e 0 139 156 0 96 3.957 4.090 1 U 1.26e+11 0 e 0 149 174 0 97 3.765 1.543 1 U 1.95e+10 0 e 0 155 181 0 98 4.190 1.577 1 U 1.68e+12 0 e 0 0 0 0 99 4.100 1.562 1 U 7.51e+11 0 e 0 185 204 0 100 4.454 3.138 1 U 5.38e+10 0 e 0 208 234 0 101 3.661 3.407 1 U 2.46e+09 0 e 0 224 247 0 102 4.740 2.809 1 U 1.85e+11 0 e 0 271 308 0 103 1.915 9.053 1 U 2.83e+10 0 e 0 16 9 0 104 1.794 8.635 1 U 1.24e+11 0 e 0 27 23 0 105 8.343 4.020 1 U 3.8e+10 0 e 0 32 35 0 106 8.052 2.079 1 U 6.13e+11 0 e 0 44 46 0 107 8.064 4.016 1 U 3.59e+10 0 e 0 56 57 0 108 8.066 2.128 1 U 2.74e+11 0 e 0 56 59 0 109 8.653 4.160 1 U 2.18e+12 0 e 0 66 67 0 110 8.649 2.017 1 U 5.74e+11 0 e 0 66 69 0 112 8.630 3.909 1 U 2.6e+12 0 e 0 73 75 0 113 8.199 3.819 1 U 1.33e+12 0 e 0 98 99 0 114 8.213 1.977 1 U 3.84e+10 0 e 0 98 101 0 115 8.079 3.669 1 U 4e+10 0 e 0 108 109 0 116 2.155 8.017 1 U 1.56e+12 0 e 0 110 108 0 117 8.418 2.018 1 U 4.54e+11 0 e 0 118 121 0 118 8.365 3.942 1 U 2.7e+11 0 e 0 128 129 0 119 8.460 3.862 1 U 2.78e+12 0 e 0 137 139 0 120 8.643 3.953 1 U 2.59e+12 0 e 0 148 149 0 121 8.637 3.827 1 U 2.83e+12 0 e 0 148 150 0 122 8.256 3.747 1 U 1.12e+12 0 e 0 154 155 0 123 2.406 8.277 1 U 4.09e+10 0 e 0 156 154 0 126 8.507 4.079 1 U 2.39e+12 0 e 0 172 174 0 127 8.649 4.084 1 U 2.37e+12 0 e 0 179 180 0 128 8.636 1.553 1 U 9.41e+11 0 e 0 179 181 0 129 3.942 8.784 1 U 2.28e+11 0 e 0 190 188 0 130 8.548 4.161 1 U 2.25e+12 0 e 0 201 202 0 131 8.542 1.567 1 U 8.54e+11 0 e 0 201 204 0 132 8.534 4.423 1 U 1.98e+10 0 e 0 207 208 0 133 8.531 4.332 1 U 4.09e+10 0 e 0 194 196 0 134 8.532 3.507 1 U 1.4e+11 0 e 0 207 210 0 135 2.454 8.426 1 U 5.54e+10 0 e 0 216 214 0 136 8.638 3.633 1 U 4.34e+10 0 e 0 223 224 0 137 3.163 8.493 1 U 8.72e+10 0 e 0 234 231 0 138 4.557 8.029 1 U 3.92e+10 0 e 0 245 244 0 139 3.428 8.028 1 U 7.97e+10 0 e 0 247 244 0 140 8.211 2.184 1 U 2.13e+11 0 e 0 250 252 0 141 2.017 8.163 1 U 2.05e+12 0 e 0 260 258 0 142 7.949 2.829 1 U 8.6e+10 0 e 0 270 276 0 143 4.255 7.876 1 U 4.84e+10 0 e 0 281 280 0 144 2.820 8.131 1 U 1.97e+10 0 e 0 308 302 0 145 8.538 4.012 1 U 2.48e+12 0 e 0 201 195 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 . . 31296 1 2 . . H 1 H . 'not observed' 9602.765 Hz . . . 4.771 . . 31296 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 31296 _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 1 _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 38 2 8.659 9.056 1 U 1.1e+10 0 e 0 23 9 0 3 8.342 8.634 1 U 6.31e+10 0 e 0 32 23 0 4 8.015 8.635 1 U 1.58e+10 0 e 0 56 66 0 5 8.502 8.784 1 U 8.67e+10 0 e 0 201 188 0 6 8.623 8.785 1 U 6.9e+10 0 e 0 179 188 0 7 8.812 8.590 1 U 3.02e+10 0 e 0 188 184 0 8 8.614 8.486 1 U 8.93e+10 0 e 0 184 194 0 9 8.814 8.474 1 U 3.28e+10 0 e 0 188 194 0 10 8.598 8.402 1 U 1.13e+11 0 e 0 223 214 0 11 8.662 8.311 1 U 2.62e+10 0 e 0 23 32 0 12 8.612 8.357 1 U 2.46e+10 0 e 0 73 86 0 13 8.519 8.274 1 U 2e+10 0 e 0 231 237 0 14 8.423 8.276 1 U 1.81e+10 0 e 0 86 98 0 15 8.475 8.186 1 U 1.37e+10 0 e 0 172 163 0 16 8.603 7.996 1 U 1.58e+10 0 e 0 66 44 0 17 8.292 8.027 1 U 4e+10 0 e 0 237 244 0 18 8.180 8.028 1 U 1.98e+10 0 e 0 258 244 0 19 8.187 7.889 1 U 4.4e+10 0 e 0 291 280 0 20 8.341 7.990 1 U 1.99e+10 0 e 0 32 44 0 22 7.624 7.891 1 U 4.08e+10 0 e 0 304 270 0 23 7.909 8.172 1 U 7.95e+10 0 e 0 280 291 0 24 7.923 8.153 1 U 7.7e+10 0 e 0 270 250 0 25 8.048 8.247 1 U 1.06e+11 0 e 0 108 98 0 26 8.020 8.311 1 U 9.79e+10 0 e 0 108 128 0 27 8.019 8.398 1 U 4.37e+10 0 e 0 108 86 0 28 8.186 8.398 1 U 1.16e+11 0 e 0 98 86 0 29 8.310 8.490 1 U 1.19e+11 0 e 0 237 231 0 30 8.210 8.448 1 U 7.42e+10 0 e 0 163 172 0 31 8.202 8.586 1 U 4.32e+10 0 e 0 163 148 0 32 8.202 8.539 1 U 1.63e+11 0 e 0 98 78 0 33 8.028 8.574 1 U 5.78e+10 0 e 0 56 73 0 34 8.045 8.494 1 U 1.59e+11 0 e 0 244 231 0 35 8.327 8.397 1 U 2.74e+11 0 e 0 128 137 0 38 7.628 8.144 1 U 3.92e+10 0 e 0 304 258 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 . . 31296 2 2 . . H 1 H . 'not observed' 9602.765 Hz . . . 4.771 . . 31296 2 stop_ save_