data_34313 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34313 _Entry.Title ; Nicomacin-1 -- Novel antimicrobial peptides from the Arctic polychaeta Nicomache minor provide new molecular insight into biological role of the BRICHOS domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-09-14 _Entry.Accession_date 2018-09-14 _Entry.Last_release_date 2018-10-17 _Entry.Original_release_date 2018-10-17 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 34313 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 P. Panteleev P. V. . . 34313 2 A. Tsarev A. V. . . 34313 3 I. Bolosov I. A. . . 34313 4 A. Paramonov A. S. . . 34313 5 M. Marggraf M. B. . . 34313 6 S. Sychev S. V. . . 34313 7 Z. Shenkarev Z. O. . . 34313 8 T. Ovchinnikova T. V. . . 34313 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 34313 PROTEIN . 34313 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34313 spectral_peak_list 1 34313 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 64 34313 '1H chemical shifts' 225 34313 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2019-07-31 2018-09-14 update BMRB 'update entry citation' 34313 1 . . 2018-11-02 2018-09-14 original author 'original release' 34313 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6HN9 . 34313 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34313 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30360541 _Citation.Full_citation . _Citation.Title ; Novel Antimicrobial Peptides from the Arctic Polychaeta ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Mar. Drugs' _Citation.Journal_name_full 'Marine drugs' _Citation.Journal_volume 16 _Citation.Journal_issue 11 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1660-3397 _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first E401 _Citation.Page_last E401 _Citation.Year 2018 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Pavel Panteleev P. V. . . 34313 1 2 Andrey Tsarev A. V. . . 34313 1 3 Ilia Bolosov I. A. . . 34313 1 4 Alexander Paramonov A. S. . . 34313 1 5 Mariana Marggraf M. B. . . 34313 1 6 Sergey Sychev S. V. . . 34313 1 7 Zakhar Shenkarev Z. O. . . 34313 1 8 Tatiana Ovchinnikova T. V. . . 34313 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34313 _Assembly.ID 1 _Assembly.Name Nicomacin _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 34313 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34313 _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 ; GFWSSVWDGAKNVGTAIIKN AKVCVYAVCVSHK ; _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 33 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3544.132 _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 . 34313 1 2 . PHE . 34313 1 3 . TRP . 34313 1 4 . SER . 34313 1 5 . SER . 34313 1 6 . VAL . 34313 1 7 . TRP . 34313 1 8 . ASP . 34313 1 9 . GLY . 34313 1 10 . ALA . 34313 1 11 . LYS . 34313 1 12 . ASN . 34313 1 13 . VAL . 34313 1 14 . GLY . 34313 1 15 . THR . 34313 1 16 . ALA . 34313 1 17 . ILE . 34313 1 18 . ILE . 34313 1 19 . LYS . 34313 1 20 . ASN . 34313 1 21 . ALA . 34313 1 22 . LYS . 34313 1 23 . VAL . 34313 1 24 . CYS . 34313 1 25 . VAL . 34313 1 26 . TYR . 34313 1 27 . ALA . 34313 1 28 . VAL . 34313 1 29 . CYS . 34313 1 30 . VAL . 34313 1 31 . SER . 34313 1 32 . HIS . 34313 1 33 . LYS . 34313 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 34313 1 . PHE 2 2 34313 1 . TRP 3 3 34313 1 . SER 4 4 34313 1 . SER 5 5 34313 1 . VAL 6 6 34313 1 . TRP 7 7 34313 1 . ASP 8 8 34313 1 . GLY 9 9 34313 1 . ALA 10 10 34313 1 . LYS 11 11 34313 1 . ASN 12 12 34313 1 . VAL 13 13 34313 1 . GLY 14 14 34313 1 . THR 15 15 34313 1 . ALA 16 16 34313 1 . ILE 17 17 34313 1 . ILE 18 18 34313 1 . LYS 19 19 34313 1 . ASN 20 20 34313 1 . ALA 21 21 34313 1 . LYS 22 22 34313 1 . VAL 23 23 34313 1 . CYS 24 24 34313 1 . VAL 25 25 34313 1 . TYR 26 26 34313 1 . ALA 27 27 34313 1 . VAL 28 28 34313 1 . CYS 29 29 34313 1 . VAL 30 30 34313 1 . SER 31 31 34313 1 . HIS 32 32 34313 1 . LYS 33 33 34313 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 34313 _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 . 1441599 organism . 'Nicomache minor' 'Nicomache minor' . . Eukaryota Metazoa Nicomache minor . . . . . . . . . . . . . 34313 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 34313 _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 . 'recombinant technology' 'Escherichia coli BL21(DE3)' . . 469008 . . . . . . . . . . . . 34313 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34313 _Sample.ID 1 _Sample.Name . _Sample.Type micelle _Sample.Sub_type . _Sample.Details '0.25 mM Nicomacin, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Nicomacin 'natural abundance' . . 1 $entity_1 . . 0.25 . . mM . . . . 34313 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 34313 _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' 20 . mM 34313 1 pH 3.1 . pH 34313 1 pressure 1 . atm 34313 1 temperature 318 . K 34313 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34313 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version 3.97 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34313 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 34313 1 . 'structure calculation' 34313 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34313 _Software.ID 2 _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' . . 34313 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 34313 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34313 _Software.ID 3 _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' . . 34313 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34313 3 . 'peak picking' 34313 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34313 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34313 _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 AvanceIII . 600 . . . 34313 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 34313 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34313 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34313 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34313 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 34313 _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 C 13 TMS protons . . . . ppm 0 external direct 0.25144953 . . . . . 34313 1 H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . 34313 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 34313 _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' . . . 34313 1 2 '2D 1H-1H TOCSY' . . . 34313 1 3 '2D 1H-13C HSQC' . . . 34313 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY HA2 H 1 4.091 0.000 . 2 . . . . A 1 GLY HA2 . 34313 1 2 . 1 1 1 1 GLY HA3 H 1 4.150 0.000 . 2 . . . . A 1 GLY HA3 . 34313 1 3 . 1 1 2 2 PHE H H 1 9.286 0.000 . 1 . . . . A 2 PHE H . 34313 1 4 . 1 1 2 2 PHE HA H 1 4.292 0.000 . 1 . . . . A 2 PHE HA . 34313 1 5 . 1 1 2 2 PHE HB2 H 1 3.313 0.000 . 2 . . . . A 2 PHE HB2 . 34313 1 6 . 1 1 2 2 PHE HB3 H 1 2.770 0.000 . 2 . . . . A 2 PHE HB3 . 34313 1 7 . 1 1 2 2 PHE HD1 H 1 6.555 0.000 . 1 . . . . A 2 PHE HD1 . 34313 1 8 . 1 1 2 2 PHE HD2 H 1 6.555 0.000 . 1 . . . . A 2 PHE HD2 . 34313 1 9 . 1 1 2 2 PHE HE1 H 1 6.711 0.000 . 1 . . . . A 2 PHE HE1 . 34313 1 10 . 1 1 2 2 PHE HE2 H 1 6.711 0.000 . 1 . . . . A 2 PHE HE2 . 34313 1 11 . 1 1 2 2 PHE HZ H 1 6.944 0.000 . 1 . . . . A 2 PHE HZ . 34313 1 12 . 1 1 2 2 PHE CB C 13 37.133 0.000 . 1 . . . . A 2 PHE CB . 34313 1 13 . 1 1 2 2 PHE CD2 C 13 129.239 0.000 . 1 . . . . A 2 PHE CD2 . 34313 1 14 . 1 1 2 2 PHE CE1 C 13 128.301 0.000 . 1 . . . . A 2 PHE CE1 . 34313 1 15 . 1 1 3 3 TRP H H 1 8.493 0.000 . 1 . . . . A 3 TRP H . 34313 1 16 . 1 1 3 3 TRP HA H 1 4.482 0.000 . 1 . . . . A 3 TRP HA . 34313 1 17 . 1 1 3 3 TRP HB2 H 1 3.501 0.000 . 2 . . . . A 3 TRP HB2 . 34313 1 18 . 1 1 3 3 TRP HB3 H 1 3.455 0.000 . 2 . . . . A 3 TRP HB3 . 34313 1 19 . 1 1 3 3 TRP HD1 H 1 7.419 0.000 . 1 . . . . A 3 TRP HD1 . 34313 1 20 . 1 1 3 3 TRP HE1 H 1 10.523 0.000 . 1 . . . . A 3 TRP HE1 . 34313 1 21 . 1 1 3 3 TRP HE3 H 1 7.634 0.000 . 1 . . . . A 3 TRP HE3 . 34313 1 22 . 1 1 3 3 TRP HZ2 H 1 7.593 0.000 . 1 . . . . A 3 TRP HZ2 . 34313 1 23 . 1 1 3 3 TRP HZ3 H 1 7.055 0.000 . 1 . . . . A 3 TRP HZ3 . 34313 1 24 . 1 1 3 3 TRP HH2 H 1 7.266 0.000 . 1 . . . . A 3 TRP HH2 . 34313 1 25 . 1 1 4 4 SER H H 1 8.422 0.000 . 1 . . . . A 4 SER H . 34313 1 26 . 1 1 4 4 SER HA H 1 4.453 0.000 . 1 . . . . A 4 SER HA . 34313 1 27 . 1 1 4 4 SER HB2 H 1 4.136 0.000 . 2 . . . . A 4 SER HB2 . 34313 1 28 . 1 1 4 4 SER HB3 H 1 4.192 0.000 . 2 . . . . A 4 SER HB3 . 34313 1 29 . 1 1 4 4 SER CB C 13 59.915 0.000 . 1 . . . . A 4 SER CB . 34313 1 30 . 1 1 5 5 SER H H 1 8.057 0.000 . 1 . . . . A 5 SER H . 34313 1 31 . 1 1 5 5 SER HA H 1 4.480 0.000 . 1 . . . . A 5 SER HA . 34313 1 32 . 1 1 5 5 SER HB2 H 1 4.120 0.000 . 2 . . . . A 5 SER HB2 . 34313 1 33 . 1 1 5 5 SER HB3 H 1 3.957 0.000 . 2 . . . . A 5 SER HB3 . 34313 1 34 . 1 1 6 6 VAL H H 1 8.040 0.000 . 1 . . . . A 6 VAL H . 34313 1 35 . 1 1 6 6 VAL HA H 1 3.729 0.000 . 1 . . . . A 6 VAL HA . 34313 1 36 . 1 1 6 6 VAL HB H 1 2.275 0.000 . 1 . . . . A 6 VAL HB . 34313 1 37 . 1 1 6 6 VAL HG11 H 1 1.043 0.000 . 2 . . . . A 6 VAL HG11 . 34313 1 38 . 1 1 6 6 VAL HG12 H 1 1.043 0.000 . 2 . . . . A 6 VAL HG12 . 34313 1 39 . 1 1 6 6 VAL HG13 H 1 1.043 0.000 . 2 . . . . A 6 VAL HG13 . 34313 1 40 . 1 1 6 6 VAL HG21 H 1 0.634 0.000 . 2 . . . . A 6 VAL HG21 . 34313 1 41 . 1 1 6 6 VAL HG22 H 1 0.634 0.000 . 2 . . . . A 6 VAL HG22 . 34313 1 42 . 1 1 6 6 VAL HG23 H 1 0.634 0.000 . 2 . . . . A 6 VAL HG23 . 34313 1 43 . 1 1 6 6 VAL CA C 13 65.385 0.000 . 1 . . . . A 6 VAL CA . 34313 1 44 . 1 1 6 6 VAL CB C 13 28.687 0.000 . 1 . . . . A 6 VAL CB . 34313 1 45 . 1 1 6 6 VAL CG1 C 13 18.668 0.000 . 1 . . . . A 6 VAL CG1 . 34313 1 46 . 1 1 6 6 VAL CG2 C 13 19.919 0.000 . 1 . . . . A 6 VAL CG2 . 34313 1 47 . 1 1 7 7 TRP H H 1 8.429 0.000 . 1 . . . . A 7 TRP H . 34313 1 48 . 1 1 7 7 TRP HA H 1 4.201 0.000 . 1 . . . . A 7 TRP HA . 34313 1 49 . 1 1 7 7 TRP HB2 H 1 3.535 0.000 . 2 . . . . A 7 TRP HB2 . 34313 1 50 . 1 1 7 7 TRP HB3 H 1 3.463 0.000 . 2 . . . . A 7 TRP HB3 . 34313 1 51 . 1 1 7 7 TRP HD1 H 1 7.696 0.000 . 1 . . . . A 7 TRP HD1 . 34313 1 52 . 1 1 7 7 TRP HE1 H 1 10.732 0.000 . 1 . . . . A 7 TRP HE1 . 34313 1 53 . 1 1 7 7 TRP HE3 H 1 7.632 0.000 . 1 . . . . A 7 TRP HE3 . 34313 1 54 . 1 1 7 7 TRP HZ2 H 1 7.594 0.000 . 1 . . . . A 7 TRP HZ2 . 34313 1 55 . 1 1 7 7 TRP HZ3 H 1 7.170 0.000 . 1 . . . . A 7 TRP HZ3 . 34313 1 56 . 1 1 7 7 TRP HH2 H 1 7.035 0.000 . 1 . . . . A 7 TRP HH2 . 34313 1 57 . 1 1 8 8 ASP H H 1 8.496 0.000 . 1 . . . . A 8 ASP H . 34313 1 58 . 1 1 8 8 ASP HA H 1 4.346 0.000 . 1 . . . . A 8 ASP HA . 34313 1 59 . 1 1 8 8 ASP HB2 H 1 3.101 0.000 . 2 . . . . A 8 ASP HB2 . 34313 1 60 . 1 1 8 8 ASP HB3 H 1 3.001 0.000 . 2 . . . . A 8 ASP HB3 . 34313 1 61 . 1 1 8 8 ASP CB C 13 35.753 0.000 . 1 . . . . A 8 ASP CB . 34313 1 62 . 1 1 9 9 GLY H H 1 8.258 0.000 . 1 . . . . A 9 GLY H . 34313 1 63 . 1 1 9 9 GLY HA2 H 1 4.099 0.000 . 2 . . . . A 9 GLY HA2 . 34313 1 64 . 1 1 9 9 GLY HA3 H 1 3.810 0.000 . 2 . . . . A 9 GLY HA3 . 34313 1 65 . 1 1 9 9 GLY CA C 13 44.801 0.000 . 1 . . . . A 9 GLY CA . 34313 1 66 . 1 1 10 10 ALA H H 1 8.729 0.000 . 1 . . . . A 10 ALA H . 34313 1 67 . 1 1 10 10 ALA HA H 1 4.084 0.000 . 1 . . . . A 10 ALA HA . 34313 1 68 . 1 1 10 10 ALA HB1 H 1 1.564 0.000 . 1 . . . . A 10 ALA HB1 . 34313 1 69 . 1 1 10 10 ALA HB2 H 1 1.564 0.000 . 1 . . . . A 10 ALA HB2 . 34313 1 70 . 1 1 10 10 ALA HB3 H 1 1.564 0.000 . 1 . . . . A 10 ALA HB3 . 34313 1 71 . 1 1 10 10 ALA CB C 13 15.384 0.000 . 1 . . . . A 10 ALA CB . 34313 1 72 . 1 1 11 11 LYS H H 1 7.961 0.000 . 1 . . . . A 11 LYS H . 34313 1 73 . 1 1 11 11 LYS HG2 H 1 1.564 0.000 . 2 . . . . A 11 LYS HG2 . 34313 1 74 . 1 1 11 11 LYS HG3 H 1 1.564 0.000 . 2 . . . . A 11 LYS HG3 . 34313 1 75 . 1 1 11 11 LYS HD2 H 1 1.973 0.000 . 2 . . . . A 11 LYS HD2 . 34313 1 76 . 1 1 11 11 LYS HD3 H 1 1.973 0.000 . 2 . . . . A 11 LYS HD3 . 34313 1 77 . 1 1 11 11 LYS HE2 H 1 3.111 0.000 . 2 . . . . A 11 LYS HE2 . 34313 1 78 . 1 1 11 11 LYS HE3 H 1 3.111 0.000 . 2 . . . . A 11 LYS HE3 . 34313 1 79 . 1 1 11 11 LYS CG C 13 22.238 0.000 . 1 . . . . A 11 LYS CG . 34313 1 80 . 1 1 11 11 LYS CE C 13 39.471 0.000 . 1 . . . . A 11 LYS CE . 34313 1 81 . 1 1 12 12 ASN H H 1 7.956 0.000 . 1 . . . . A 12 ASN H . 34313 1 82 . 1 1 12 12 ASN HA H 1 4.624 0.000 . 1 . . . . A 12 ASN HA . 34313 1 83 . 1 1 12 12 ASN HB2 H 1 3.084 0.000 . 2 . . . . A 12 ASN HB2 . 34313 1 84 . 1 1 12 12 ASN HB3 H 1 2.969 0.000 . 2 . . . . A 12 ASN HB3 . 34313 1 85 . 1 1 12 12 ASN HD21 H 1 6.918 0.000 . 2 . . . . A 12 ASN HD21 . 34313 1 86 . 1 1 12 12 ASN HD22 H 1 7.754 0.000 . 2 . . . . A 12 ASN HD22 . 34313 1 87 . 1 1 12 12 ASN CB C 13 35.742 0.000 . 1 . . . . A 12 ASN CB . 34313 1 88 . 1 1 13 13 VAL H H 1 8.256 0.000 . 1 . . . . A 13 VAL H . 34313 1 89 . 1 1 13 13 VAL HA H 1 3.962 0.000 . 1 . . . . A 13 VAL HA . 34313 1 90 . 1 1 13 13 VAL HB H 1 2.306 0.000 . 1 . . . . A 13 VAL HB . 34313 1 91 . 1 1 13 13 VAL HG11 H 1 1.172 0.000 . 2 . . . . A 13 VAL HG11 . 34313 1 92 . 1 1 13 13 VAL HG12 H 1 1.172 0.000 . 2 . . . . A 13 VAL HG12 . 34313 1 93 . 1 1 13 13 VAL HG13 H 1 1.172 0.000 . 2 . . . . A 13 VAL HG13 . 34313 1 94 . 1 1 13 13 VAL HG21 H 1 1.069 0.000 . 2 . . . . A 13 VAL HG21 . 34313 1 95 . 1 1 13 13 VAL HG22 H 1 1.069 0.000 . 2 . . . . A 13 VAL HG22 . 34313 1 96 . 1 1 13 13 VAL HG23 H 1 1.069 0.000 . 2 . . . . A 13 VAL HG23 . 34313 1 97 . 1 1 13 13 VAL CA C 13 63.031 0.000 . 1 . . . . A 13 VAL CA . 34313 1 98 . 1 1 13 13 VAL CB C 13 29.116 0.000 . 1 . . . . A 13 VAL CB . 34313 1 99 . 1 1 13 13 VAL CG1 C 13 20.003 0.000 . 1 . . . . A 13 VAL CG1 . 34313 1 100 . 1 1 13 13 VAL CG2 C 13 18.825 0.000 . 1 . . . . A 13 VAL CG2 . 34313 1 101 . 1 1 14 14 GLY H H 1 8.735 0.000 . 1 . . . . A 14 GLY H . 34313 1 102 . 1 1 14 14 GLY HA2 H 1 3.841 0.000 . 2 . . . . A 14 GLY HA2 . 34313 1 103 . 1 1 14 14 GLY HA3 H 1 3.841 0.000 . 2 . . . . A 14 GLY HA3 . 34313 1 104 . 1 1 14 14 GLY CA C 13 44.733 0.000 . 1 . . . . A 14 GLY CA . 34313 1 105 . 1 1 15 15 THR H H 1 8.247 0.000 . 1 . . . . A 15 THR H . 34313 1 106 . 1 1 15 15 THR HA H 1 4.380 0.000 . 1 . . . . A 15 THR HA . 34313 1 107 . 1 1 15 15 THR HB H 1 4.015 0.000 . 1 . . . . A 15 THR HB . 34313 1 108 . 1 1 15 15 THR HG21 H 1 1.393 0.000 . 1 . . . . A 15 THR HG21 . 34313 1 109 . 1 1 15 15 THR HG22 H 1 1.393 0.000 . 1 . . . . A 15 THR HG22 . 34313 1 110 . 1 1 15 15 THR HG23 H 1 1.393 0.000 . 1 . . . . A 15 THR HG23 . 34313 1 111 . 1 1 15 15 THR CB C 13 63.674 0.000 . 1 . . . . A 15 THR CB . 34313 1 112 . 1 1 15 15 THR CG2 C 13 19.030 0.000 . 1 . . . . A 15 THR CG2 . 34313 1 113 . 1 1 16 16 ALA H H 1 7.705 0.000 . 1 . . . . A 16 ALA H . 34313 1 114 . 1 1 16 16 ALA HA H 1 4.272 0.000 . 1 . . . . A 16 ALA HA . 34313 1 115 . 1 1 16 16 ALA HB1 H 1 1.663 0.000 . 1 . . . . A 16 ALA HB1 . 34313 1 116 . 1 1 16 16 ALA HB2 H 1 1.663 0.000 . 1 . . . . A 16 ALA HB2 . 34313 1 117 . 1 1 16 16 ALA HB3 H 1 1.663 0.000 . 1 . . . . A 16 ALA HB3 . 34313 1 118 . 1 1 16 16 ALA CB C 13 15.702 0.000 . 1 . . . . A 16 ALA CB . 34313 1 119 . 1 1 17 17 ILE H H 1 8.054 0.000 . 1 . . . . A 17 ILE H . 34313 1 120 . 1 1 17 17 ILE HA H 1 3.978 0.000 . 1 . . . . A 17 ILE HA . 34313 1 121 . 1 1 17 17 ILE HB H 1 2.146 0.000 . 1 . . . . A 17 ILE HB . 34313 1 122 . 1 1 17 17 ILE HG12 H 1 1.400 0.000 . 2 . . . . A 17 ILE HG12 . 34313 1 123 . 1 1 17 17 ILE HG13 H 1 1.285 0.000 . 2 . . . . A 17 ILE HG13 . 34313 1 124 . 1 1 17 17 ILE HG21 H 1 1.019 0.000 . 1 . . . . A 17 ILE HG21 . 34313 1 125 . 1 1 17 17 ILE HG22 H 1 1.019 0.000 . 1 . . . . A 17 ILE HG22 . 34313 1 126 . 1 1 17 17 ILE HG23 H 1 1.019 0.000 . 1 . . . . A 17 ILE HG23 . 34313 1 127 . 1 1 17 17 ILE HD11 H 1 0.965 0.000 . 1 . . . . A 17 ILE HD11 . 34313 1 128 . 1 1 17 17 ILE HD12 H 1 0.965 0.000 . 1 . . . . A 17 ILE HD12 . 34313 1 129 . 1 1 17 17 ILE HD13 H 1 0.965 0.000 . 1 . . . . A 17 ILE HD13 . 34313 1 130 . 1 1 17 17 ILE CA C 13 61.173 0.000 . 1 . . . . A 17 ILE CA . 34313 1 131 . 1 1 17 17 ILE CB C 13 35.315 0.000 . 1 . . . . A 17 ILE CB . 34313 1 132 . 1 1 17 17 ILE CG1 C 13 22.264 0.000 . 1 . . . . A 17 ILE CG1 . 34313 1 133 . 1 1 17 17 ILE CG2 C 13 14.749 0.000 . 1 . . . . A 17 ILE CG2 . 34313 1 134 . 1 1 17 17 ILE CD1 C 13 10.552 0.000 . 1 . . . . A 17 ILE CD1 . 34313 1 135 . 1 1 18 18 ILE H H 1 7.892 0.000 . 1 . . . . A 18 ILE H . 34313 1 136 . 1 1 18 18 ILE HA H 1 4.024 0.000 . 1 . . . . A 18 ILE HA . 34313 1 137 . 1 1 18 18 ILE HB H 1 2.125 0.000 . 1 . . . . A 18 ILE HB . 34313 1 138 . 1 1 18 18 ILE HG12 H 1 1.416 0.000 . 2 . . . . A 18 ILE HG12 . 34313 1 139 . 1 1 18 18 ILE HG13 H 1 1.020 0.000 . 2 . . . . A 18 ILE HG13 . 34313 1 140 . 1 1 18 18 ILE HG21 H 1 1.079 0.000 . 1 . . . . A 18 ILE HG21 . 34313 1 141 . 1 1 18 18 ILE HG22 H 1 1.079 0.000 . 1 . . . . A 18 ILE HG22 . 34313 1 142 . 1 1 18 18 ILE HG23 H 1 1.079 0.000 . 1 . . . . A 18 ILE HG23 . 34313 1 143 . 1 1 18 18 ILE HD11 H 1 0.957 0.000 . 1 . . . . A 18 ILE HD11 . 34313 1 144 . 1 1 18 18 ILE HD12 H 1 0.957 0.000 . 1 . . . . A 18 ILE HD12 . 34313 1 145 . 1 1 18 18 ILE HD13 H 1 0.957 0.000 . 1 . . . . A 18 ILE HD13 . 34313 1 146 . 1 1 18 18 ILE CA C 13 61.024 0.000 . 1 . . . . A 18 ILE CA . 34313 1 147 . 1 1 18 18 ILE CB C 13 35.290 0.000 . 1 . . . . A 18 ILE CB . 34313 1 148 . 1 1 18 18 ILE CG1 C 13 24.683 0.000 . 1 . . . . A 18 ILE CG1 . 34313 1 149 . 1 1 18 18 ILE CG2 C 13 15.228 0.000 . 1 . . . . A 18 ILE CG2 . 34313 1 150 . 1 1 18 18 ILE CD1 C 13 11.012 0.000 . 1 . . . . A 18 ILE CD1 . 34313 1 151 . 1 1 19 19 LYS H H 1 8.032 0.000 . 1 . . . . A 19 LYS H . 34313 1 152 . 1 1 19 19 LYS HA H 1 4.271 0.000 . 1 . . . . A 19 LYS HA . 34313 1 153 . 1 1 19 19 LYS HB2 H 1 1.995 0.000 . 2 . . . . A 19 LYS HB2 . 34313 1 154 . 1 1 19 19 LYS HB3 H 1 1.995 0.000 . 2 . . . . A 19 LYS HB3 . 34313 1 155 . 1 1 19 19 LYS HG2 H 1 1.567 0.000 . 2 . . . . A 19 LYS HG2 . 34313 1 156 . 1 1 19 19 LYS HG3 H 1 1.567 0.000 . 2 . . . . A 19 LYS HG3 . 34313 1 157 . 1 1 19 19 LYS HD2 H 1 1.655 0.000 . 2 . . . . A 19 LYS HD2 . 34313 1 158 . 1 1 19 19 LYS HD3 H 1 1.655 0.000 . 2 . . . . A 19 LYS HD3 . 34313 1 159 . 1 1 19 19 LYS HE2 H 1 3.094 0.000 . 2 . . . . A 19 LYS HE2 . 34313 1 160 . 1 1 19 19 LYS HE3 H 1 3.094 0.000 . 2 . . . . A 19 LYS HE3 . 34313 1 161 . 1 1 19 19 LYS CB C 13 29.926 0.000 . 1 . . . . A 19 LYS CB . 34313 1 162 . 1 1 19 19 LYS CG C 13 22.364 0.000 . 1 . . . . A 19 LYS CG . 34313 1 163 . 1 1 19 19 LYS CD C 13 26.785 0.000 . 1 . . . . A 19 LYS CD . 34313 1 164 . 1 1 19 19 LYS CE C 13 39.437 0.000 . 1 . . . . A 19 LYS CE . 34313 1 165 . 1 1 20 20 ASN H H 1 8.002 0.000 . 1 . . . . A 20 ASN H . 34313 1 166 . 1 1 20 20 ASN HA H 1 4.825 0.000 . 1 . . . . A 20 ASN HA . 34313 1 167 . 1 1 20 20 ASN HB2 H 1 2.971 0.000 . 2 . . . . A 20 ASN HB2 . 34313 1 168 . 1 1 20 20 ASN HB3 H 1 2.918 0.000 . 2 . . . . A 20 ASN HB3 . 34313 1 169 . 1 1 20 20 ASN HD21 H 1 7.780 0.000 . 2 . . . . A 20 ASN HD21 . 34313 1 170 . 1 1 20 20 ASN HD22 H 1 7.141 0.000 . 2 . . . . A 20 ASN HD22 . 34313 1 171 . 1 1 20 20 ASN CB C 13 35.786 0.000 . 1 . . . . A 20 ASN CB . 34313 1 172 . 1 1 21 21 ALA H H 1 8.298 0.000 . 1 . . . . A 21 ALA H . 34313 1 173 . 1 1 21 21 ALA HA H 1 4.354 0.000 . 1 . . . . A 21 ALA HA . 34313 1 174 . 1 1 21 21 ALA HB1 H 1 1.575 0.000 . 1 . . . . A 21 ALA HB1 . 34313 1 175 . 1 1 21 21 ALA HB2 H 1 1.575 0.000 . 1 . . . . A 21 ALA HB2 . 34313 1 176 . 1 1 21 21 ALA HB3 H 1 1.575 0.000 . 1 . . . . A 21 ALA HB3 . 34313 1 177 . 1 1 21 21 ALA CA C 13 58.749 0.000 . 1 . . . . A 21 ALA CA . 34313 1 178 . 1 1 21 21 ALA CB C 13 16.343 0.000 . 1 . . . . A 21 ALA CB . 34313 1 179 . 1 1 22 22 LYS H H 1 8.080 0.000 . 1 . . . . A 22 LYS H . 34313 1 180 . 1 1 22 22 LYS HA H 1 4.610 0.000 . 1 . . . . A 22 LYS HA . 34313 1 181 . 1 1 22 22 LYS HB2 H 1 1.938 0.000 . 2 . . . . A 22 LYS HB2 . 34313 1 182 . 1 1 22 22 LYS HB3 H 1 1.938 0.000 . 2 . . . . A 22 LYS HB3 . 34313 1 183 . 1 1 22 22 LYS HG2 H 1 1.556 0.000 . 2 . . . . A 22 LYS HG2 . 34313 1 184 . 1 1 22 22 LYS HG3 H 1 1.556 0.000 . 2 . . . . A 22 LYS HG3 . 34313 1 185 . 1 1 22 22 LYS HD2 H 1 1.646 0.000 . 2 . . . . A 22 LYS HD2 . 34313 1 186 . 1 1 22 22 LYS HD3 H 1 1.646 0.000 . 2 . . . . A 22 LYS HD3 . 34313 1 187 . 1 1 22 22 LYS HE2 H 1 3.090 0.000 . 2 . . . . A 22 LYS HE2 . 34313 1 188 . 1 1 22 22 LYS HE3 H 1 3.090 0.000 . 2 . . . . A 22 LYS HE3 . 34313 1 189 . 1 1 22 22 LYS CB C 13 30.550 0.000 . 1 . . . . A 22 LYS CB . 34313 1 190 . 1 1 22 22 LYS CG C 13 22.104 0.000 . 1 . . . . A 22 LYS CG . 34313 1 191 . 1 1 22 22 LYS CD C 13 26.789 0.000 . 1 . . . . A 22 LYS CD . 34313 1 192 . 1 1 22 22 LYS CE C 13 39.410 0.000 . 1 . . . . A 22 LYS CE . 34313 1 193 . 1 1 23 23 VAL H H 1 8.093 0.000 . 1 . . . . A 23 VAL H . 34313 1 194 . 1 1 23 23 VAL HA H 1 4.353 0.000 . 1 . . . . A 23 VAL HA . 34313 1 195 . 1 1 23 23 VAL HB H 1 2.213 0.000 . 1 . . . . A 23 VAL HB . 34313 1 196 . 1 1 23 23 VAL HG11 H 1 1.067 0.000 . 2 . . . . A 23 VAL HG11 . 34313 1 197 . 1 1 23 23 VAL HG12 H 1 1.067 0.000 . 2 . . . . A 23 VAL HG12 . 34313 1 198 . 1 1 23 23 VAL HG13 H 1 1.067 0.000 . 2 . . . . A 23 VAL HG13 . 34313 1 199 . 1 1 23 23 VAL HG21 H 1 1.067 0.000 . 2 . . . . A 23 VAL HG21 . 34313 1 200 . 1 1 23 23 VAL HG22 H 1 1.067 0.000 . 2 . . . . A 23 VAL HG22 . 34313 1 201 . 1 1 23 23 VAL HG23 H 1 1.067 0.000 . 2 . . . . A 23 VAL HG23 . 34313 1 202 . 1 1 23 23 VAL CA C 13 69.762 0.000 . 1 . . . . A 23 VAL CA . 34313 1 203 . 1 1 23 23 VAL CB C 13 30.616 0.000 . 1 . . . . A 23 VAL CB . 34313 1 204 . 1 1 24 24 CYS H H 1 8.364 0.000 . 1 . . . . A 24 CYS H . 34313 1 205 . 1 1 24 24 CYS HA H 1 5.390 0.000 . 1 . . . . A 24 CYS HA . 34313 1 206 . 1 1 24 24 CYS HB2 H 1 3.201 0.000 . 2 . . . . A 24 CYS HB2 . 34313 1 207 . 1 1 24 24 CYS HB3 H 1 3.123 0.000 . 2 . . . . A 24 CYS HB3 . 34313 1 208 . 1 1 25 25 VAL H H 1 8.471 0.000 . 1 . . . . A 25 VAL H . 34313 1 209 . 1 1 25 25 VAL HA H 1 4.199 0.000 . 1 . . . . A 25 VAL HA . 34313 1 210 . 1 1 25 25 VAL HB H 1 2.134 0.000 . 1 . . . . A 25 VAL HB . 34313 1 211 . 1 1 25 25 VAL HG11 H 1 0.947 0.000 . 2 . . . . A 25 VAL HG11 . 34313 1 212 . 1 1 25 25 VAL HG12 H 1 0.947 0.000 . 2 . . . . A 25 VAL HG12 . 34313 1 213 . 1 1 25 25 VAL HG13 H 1 0.947 0.000 . 2 . . . . A 25 VAL HG13 . 34313 1 214 . 1 1 25 25 VAL HG21 H 1 0.947 0.000 . 2 . . . . A 25 VAL HG21 . 34313 1 215 . 1 1 25 25 VAL HG22 H 1 0.947 0.000 . 2 . . . . A 25 VAL HG22 . 34313 1 216 . 1 1 25 25 VAL HG23 H 1 0.947 0.000 . 2 . . . . A 25 VAL HG23 . 34313 1 217 . 1 1 25 25 VAL CB C 13 30.558 0.000 . 1 . . . . A 25 VAL CB . 34313 1 218 . 1 1 25 25 VAL CG1 C 13 18.814 0.000 . 1 . . . . A 25 VAL CG1 . 34313 1 219 . 1 1 25 25 VAL CG2 C 13 18.027 0.000 . 1 . . . . A 25 VAL CG2 . 34313 1 220 . 1 1 26 26 TYR H H 1 8.359 0.000 . 1 . . . . A 26 TYR H . 34313 1 221 . 1 1 26 26 TYR HA H 1 4.338 0.000 . 1 . . . . A 26 TYR HA . 34313 1 222 . 1 1 26 26 TYR HB2 H 1 3.484 0.000 . 2 . . . . A 26 TYR HB2 . 34313 1 223 . 1 1 26 26 TYR HB3 H 1 3.078 0.000 . 2 . . . . A 26 TYR HB3 . 34313 1 224 . 1 1 26 26 TYR HD1 H 1 7.235 0.000 . 1 . . . . A 26 TYR HD1 . 34313 1 225 . 1 1 26 26 TYR HD2 H 1 7.235 0.000 . 1 . . . . A 26 TYR HD2 . 34313 1 226 . 1 1 26 26 TYR HE1 H 1 6.951 0.000 . 1 . . . . A 26 TYR HE1 . 34313 1 227 . 1 1 26 26 TYR HE2 H 1 6.951 0.000 . 1 . . . . A 26 TYR HE2 . 34313 1 228 . 1 1 26 26 TYR CB C 13 35.452 0.000 . 1 . . . . A 26 TYR CB . 34313 1 229 . 1 1 26 26 TYR CD1 C 13 130.292 0.000 . 1 . . . . A 26 TYR CD1 . 34313 1 230 . 1 1 26 26 TYR CE1 C 13 115.802 0.000 . 1 . . . . A 26 TYR CE1 . 34313 1 231 . 1 1 27 27 ALA H H 1 8.359 0.000 . 1 . . . . A 27 ALA H . 34313 1 232 . 1 1 27 27 ALA HA H 1 4.313 0.000 . 1 . . . . A 27 ALA HA . 34313 1 233 . 1 1 27 27 ALA HB1 H 1 1.596 0.000 . 1 . . . . A 27 ALA HB1 . 34313 1 234 . 1 1 27 27 ALA HB2 H 1 1.596 0.000 . 1 . . . . A 27 ALA HB2 . 34313 1 235 . 1 1 27 27 ALA HB3 H 1 1.596 0.000 . 1 . . . . A 27 ALA HB3 . 34313 1 236 . 1 1 27 27 ALA CB C 13 16.202 0.000 . 1 . . . . A 27 ALA CB . 34313 1 237 . 1 1 28 28 VAL H H 1 8.151 0.000 . 1 . . . . A 28 VAL H . 34313 1 238 . 1 1 28 28 VAL HA H 1 4.288 0.000 . 1 . . . . A 28 VAL HA . 34313 1 239 . 1 1 28 28 VAL HB H 1 2.411 0.000 . 1 . . . . A 28 VAL HB . 34313 1 240 . 1 1 28 28 VAL HG11 H 1 1.135 0.000 . 2 . . . . A 28 VAL HG11 . 34313 1 241 . 1 1 28 28 VAL HG12 H 1 1.135 0.000 . 2 . . . . A 28 VAL HG12 . 34313 1 242 . 1 1 28 28 VAL HG13 H 1 1.135 0.000 . 2 . . . . A 28 VAL HG13 . 34313 1 243 . 1 1 28 28 VAL HG21 H 1 1.067 0.000 . 2 . . . . A 28 VAL HG21 . 34313 1 244 . 1 1 28 28 VAL HG22 H 1 1.067 0.000 . 2 . . . . A 28 VAL HG22 . 34313 1 245 . 1 1 28 28 VAL HG23 H 1 1.067 0.000 . 2 . . . . A 28 VAL HG23 . 34313 1 246 . 1 1 28 28 VAL CA C 13 59.776 0.000 . 1 . . . . A 28 VAL CA . 34313 1 247 . 1 1 28 28 VAL CB C 13 29.653 0.000 . 1 . . . . A 28 VAL CB . 34313 1 248 . 1 1 28 28 VAL CG1 C 13 18.505 0.000 . 1 . . . . A 28 VAL CG1 . 34313 1 249 . 1 1 29 29 CYS H H 1 8.502 0.000 . 1 . . . . A 29 CYS H . 34313 1 250 . 1 1 29 29 CYS HA H 1 5.332 0.000 . 1 . . . . A 29 CYS HA . 34313 1 251 . 1 1 29 29 CYS HB2 H 1 3.170 0.000 . 2 . . . . A 29 CYS HB2 . 34313 1 252 . 1 1 29 29 CYS HB3 H 1 3.109 0.000 . 2 . . . . A 29 CYS HB3 . 34313 1 253 . 1 1 30 30 VAL H H 1 8.516 0.000 . 1 . . . . A 30 VAL H . 34313 1 254 . 1 1 30 30 VAL HA H 1 4.401 0.000 . 1 . . . . A 30 VAL HA . 34313 1 255 . 1 1 30 30 VAL HB H 1 2.223 0.000 . 1 . . . . A 30 VAL HB . 34313 1 256 . 1 1 30 30 VAL HG11 H 1 1.065 0.000 . 2 . . . . A 30 VAL HG11 . 34313 1 257 . 1 1 30 30 VAL HG12 H 1 1.065 0.000 . 2 . . . . A 30 VAL HG12 . 34313 1 258 . 1 1 30 30 VAL HG13 H 1 1.065 0.000 . 2 . . . . A 30 VAL HG13 . 34313 1 259 . 1 1 30 30 VAL HG21 H 1 1.065 0.000 . 2 . . . . A 30 VAL HG21 . 34313 1 260 . 1 1 30 30 VAL HG22 H 1 1.065 0.000 . 2 . . . . A 30 VAL HG22 . 34313 1 261 . 1 1 30 30 VAL HG23 H 1 1.065 0.000 . 2 . . . . A 30 VAL HG23 . 34313 1 262 . 1 1 30 30 VAL CB C 13 30.798 0.000 . 1 . . . . A 30 VAL CB . 34313 1 263 . 1 1 30 30 VAL CG1 C 13 18.027 0.000 . 1 . . . . A 30 VAL CG1 . 34313 1 264 . 1 1 31 31 SER H H 1 8.436 0.000 . 1 . . . . A 31 SER H . 34313 1 265 . 1 1 31 31 SER HA H 1 4.756 0.000 . 1 . . . . A 31 SER HA . 34313 1 266 . 1 1 31 31 SER HB2 H 1 3.980 0.000 . 2 . . . . A 31 SER HB2 . 34313 1 267 . 1 1 31 31 SER HB3 H 1 3.915 0.000 . 2 . . . . A 31 SER HB3 . 34313 1 268 . 1 1 31 31 SER CB C 13 61.950 0.000 . 1 . . . . A 31 SER CB . 34313 1 269 . 1 1 32 32 HIS H H 1 8.464 0.000 . 1 . . . . A 32 HIS H . 34313 1 270 . 1 1 32 32 HIS HA H 1 4.902 0.000 . 1 . . . . A 32 HIS HA . 34313 1 271 . 1 1 32 32 HIS HB2 H 1 3.425 0.000 . 2 . . . . A 32 HIS HB2 . 34313 1 272 . 1 1 32 32 HIS HB3 H 1 3.295 0.000 . 2 . . . . A 32 HIS HB3 . 34313 1 273 . 1 1 32 32 HIS HD2 H 1 7.450 0.000 . 1 . . . . A 32 HIS HD2 . 34313 1 274 . 1 1 32 32 HIS CB C 13 26.961 0.000 . 1 . . . . A 32 HIS CB . 34313 1 275 . 1 1 32 32 HIS CD2 C 13 117.855 0.000 . 1 . . . . A 32 HIS CD2 . 34313 1 276 . 1 1 33 33 LYS H H 1 8.397 0.000 . 1 . . . . A 33 LYS H . 34313 1 277 . 1 1 33 33 LYS HA H 1 4.362 0.000 . 1 . . . . A 33 LYS HA . 34313 1 278 . 1 1 33 33 LYS HB2 H 1 1.966 0.000 . 2 . . . . A 33 LYS HB2 . 34313 1 279 . 1 1 33 33 LYS HB3 H 1 1.865 0.000 . 2 . . . . A 33 LYS HB3 . 34313 1 280 . 1 1 33 33 LYS HG2 H 1 1.547 0.000 . 2 . . . . A 33 LYS HG2 . 34313 1 281 . 1 1 33 33 LYS HG3 H 1 1.547 0.000 . 2 . . . . A 33 LYS HG3 . 34313 1 282 . 1 1 33 33 LYS HD2 H 1 1.636 0.000 . 2 . . . . A 33 LYS HD2 . 34313 1 283 . 1 1 33 33 LYS HD3 H 1 1.636 0.000 . 2 . . . . A 33 LYS HD3 . 34313 1 284 . 1 1 33 33 LYS HE2 H 1 3.092 0.000 . 2 . . . . A 33 LYS HE2 . 34313 1 285 . 1 1 33 33 LYS HE3 H 1 3.092 0.000 . 2 . . . . A 33 LYS HE3 . 34313 1 286 . 1 1 33 33 LYS CB C 13 30.423 0.000 . 1 . . . . A 33 LYS CB . 34313 1 287 . 1 1 33 33 LYS CG C 13 22.102 0.000 . 1 . . . . A 33 LYS CG . 34313 1 288 . 1 1 33 33 LYS CD C 13 26.804 0.000 . 1 . . . . A 33 LYS CD . 34313 1 289 . 1 1 33 33 LYS CE C 13 39.331 0.000 . 1 . . . . A 33 LYS CE . 34313 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 34313 _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.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 #INAME 1 H1 #INAME 2 H1 15 8.386 4.365 0 U 9.645e+02 0.00e+00 - 0 24 9 0 # H S31/HA V30 18 8.395 4.755 0 U 2.509e+02 0.00e+00 - 0 24 25 0 # H/HA S31 97 8.417 4.456 0 U 9.785e+02 0.00e+00 - 0 17 18 0 # H/HA S4 99 8.417 4.476 0 U 6.717e+02 0.00e+00 - 0 17 282 0 # H S4/HA W3 105 7.996 4.828 0 U 8.165e+02 0.00e+00 - 0 95 96 0 # H/HA N20 109 7.996 4.268 0 U 6.654e+02 0.00e+00 - 0 95 103 0 # H N20/HA K19 146 7.703 4.269 0 U 9.646e+02 0.00e+00 - 0 110 111 0 # H/HA A16 149 7.702 4.391 0 U 6.725e+02 0.00e+00 - 0 110 46 0 # H A16/HA T15 187 8.354 3.741 0 U 3.420e+02 0.00e+00 - 0 135 255 0 # H W7/HA V6 188 8.353 4.687 0 U 3.179e+02 0.00e+00 - 0 135 138 0 # H/HA W7 211 8.239 3.820 0 U 4.590e+02 0.00e+00 - 0 238 235 0 # H/HA V23 212 8.239 4.513 0 U 2.423e+02 0.00e+00 - 0 238 73 0 # H V23/HA K22 348 8.051 4.456 0 U 5.659e+02 0.00e+00 - 0 80 18 0 # H S5/HA S4 350 8.051 4.118 0 U 1.477e+03 0.00e+00 - 0 80 233 0 # H/HB2 S5 353 8.051 4.514 0 U -7.111e+02 0.00e+00 - 0 80 81 0 # H/HA S5 374 8.746 3.833 0 U 2.117e+03 0.00e+00 - 0 4 5 0 # H/HA G14 376 8.746 3.963 0 U 4.081e+02 0.00e+00 - 0 4 38 0 # H G14/HA V13 381 8.330 4.341 0 U 2.512e+02 0.00e+00 - 0 28 30 0 # H/HA A27 385 8.330 4.324 0 U 6.023e+02 0.00e+00 - 0 28 300 0 # H A27/HA Y26 414 8.773 3.813 0 U 7.932e+02 0.00e+00 - 0 1 54 0 # H A10/HA G9 416 8.774 4.084 0 U 1.450e+03 0.00e+00 - 0 1 2 0 # H/HA A10 417 8.774 4.362 0 U 2.367e+02 0.00e+00 - 0 1 22 0 # H A10/HA D8 500 8.015 3.974 0 U 3.201e+02 0.00e+00 - 0 102 86 0 # H K19/HA I17 506 8.015 4.268 0 U 1.217e+03 0.00e+00 - 0 102 103 0 # H/HA K19 507 8.017 4.040 0 U 6.166e+02 0.00e+00 - 0 102 156 0 # H K19/HA I18 509 7.992 4.632 0 U 9.649e+02 0.00e+00 - 0 98 99 0 # H/HA N12 514 7.993 4.361 0 U 3.342e+02 0.00e+00 - 0 98 332 0 # H N12/HA K11 518 7.993 4.081 0 U 4.118e+02 0.00e+00 - 0 98 325 0 # H N12/HB2 K11 542 8.504 5.328 0 U 1.666e+02 0.00e+00 - 0 313 322 0 # H/HA C29 546 8.516 4.289 0 U 6.716e+02 0.00e+00 - 0 313 62 0 # H C29/HA V28 608 8.037 3.743 0 U 7.345e+02 0.00e+00 - 0 254 255 0 # H/HA V6 615 8.037 4.514 0 U 5.399e+02 0.00e+00 - 0 254 81 0 # H V6/HA S5 690 8.328 4.211 0 U 2.359e+02 0.00e+00 - 0 301 230 0 # H Y26/HA V25 691 8.328 4.324 0 U -5.412e+01 0.00e+00 - 0 301 300 0 # H/HA Y26 727 8.487 5.322 0 U 2.860e+02 0.00e+00 - 0 8 322 0 # H V30/HA C29 729 8.487 4.364 0 U 3.736e+02 0.00e+00 - 0 8 9 0 # H/HA V30 831 8.126 4.341 0 U 6.905e+02 0.00e+00 - 0 61 30 0 # H V28/HA A27 837 8.126 4.284 0 U 5.481e+02 0.00e+00 - 0 61 62 0 # H/HA V28 849 8.217 4.361 0 U 5.055e+02 0.00e+00 - 0 225 332 0 # H/HA K11 854 8.217 4.086 0 U 1.223e+03 0.00e+00 - 0 225 2 0 # H K11/HA A10 901 7.888 3.974 0 U 2.757e+02 0.00e+00 - 0 151 86 0 # H I18/HA I17 911 7.888 4.033 0 U 8.086e+02 0.00e+00 - 0 151 156 0 # H/HA I18 919 8.285 4.627 0 U 3.649e+02 0.00e+00 - 0 37 99 0 # H V13/HA N12 923 8.280 3.967 0 U 8.766e+02 0.00e+00 - 0 37 38 0 # H/HA V13 953 8.414 4.691 0 U 2.895e+02 0.00e+00 - 0 21 138 0 # H D8/HA W7 963 8.414 4.360 0 U 1.561e+03 0.00e+00 - 0 21 22 0 # H/HA D8 1014 8.270 4.374 0 U 1.079e+03 0.00e+00 - 0 42 43 0 # H/HA A21 1015 8.275 4.828 0 U 8.665e+02 0.00e+00 - 0 42 96 0 # H A21/HA N20 1022 8.054 4.513 0 U 1.699e+03 0.00e+00 - 0 72 73 0 # H/HA K22 1031 8.245 3.833 0 U 8.275e+02 0.00e+00 - 0 45 5 0 # H T15/HA G14 1039 8.245 4.386 0 U 1.147e+03 0.00e+00 - 0 45 46 0 # H/HA T15 1044 8.274 4.278 0 U 4.909e+02 0.00e+00 - 0 31 32 0 # H/HA K33 1045 8.275 4.896 0 U 5.574e+02 0.00e+00 - 0 31 11 0 # H K33/HA H32 1108 8.385 5.363 0 U 1.940e+02 0.00e+00 - 0 141 142 0 # H/HA C24 1112 8.419 5.363 0 U 2.796e+02 0.00e+00 - 0 245 142 0 # H V25/HA C24 1116 8.416 4.203 0 U 1.139e+03 0.00e+00 - 0 245 230 0 # H/HA V25 1156 9.269 4.087 0 U 1.220e+02 0.00e+00 - 0 246 288 0 # H F2/HA2 G1 1166 9.277 4.152 0 U 1.494e+02 0.00e+00 - 0 246 289 0 # H F2/HA3 G1 1167 9.281 4.304 0 U 1.271e+02 0.00e+00 - 0 246 285 0 # H/HA F2 1171 8.499 4.890 0 U 2.342e+02 0.00e+00 - 0 10 11 0 # H/HA H32 1175 8.501 4.754 0 U 3.778e+02 0.00e+00 - 0 10 25 0 # H H32/HA S31 1265 8.490 4.487 0 U 9.447e+02 0.00e+00 - 0 6 282 0 # H/HA W3 1273 8.490 4.297 0 U 6.165e+02 0.00e+00 - 0 6 285 0 # H W3/HA F2 1291 8.052 3.973 0 U 1.501e+03 0.00e+00 - 0 85 86 0 # H/HA I17 1293 8.054 4.267 0 U 7.176e+02 0.00e+00 - 0 85 111 0 # H I17/HA A16 1400 8.241 3.817 0 U 8.981e+02 0.00e+00 - 0 53 54 0 # H/HA G9 1402 8.241 4.352 0 U 4.335e+02 0.00e+00 - 0 53 22 0 # H G9/HA D8 ; 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 . aliased 10.0185 ppm . . . 4.703 . . 34313 1 2 . . H 1 H . aliased 16.0296 ppm . . . 4.703 . . 34313 1 stop_ save_