data_30660 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30660 _Entry.Title ; Solution NMR structure of the nodule-specific cysteine-rich peptide NCR044 from Medicago truncatula ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-08-29 _Entry.Accession_date 2019-08-29 _Entry.Last_release_date 2019-10-01 _Entry.Original_release_date 2019-10-01 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30660 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 G. Buchko G. W. . . 30660 2 D. Shah D. M. . . 30660 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIFUNGAL AGENT' . 30660 'ANTIFUNGAL PROTEIN' . 30660 DEFENSIN-LIKE . 30660 'FUNGAL DISEASE' . 30660 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30660 spectral_peak_list 3 30660 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 160 30660 '15N chemical shifts' 36 30660 '1H chemical shifts' 235 30660 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 . . 2020-08-06 2019-08-29 update BMRB 'update entry citation' 30660 1 . . 2019-10-04 2019-08-29 original author 'original release' 30660 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6U6G . 30660 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30660 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32571919 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Antifungal symbiotic peptide NCR044 exhibits unique structure and multifaceted mechanisms of action that confer plant protection ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 117 _Citation.Journal_issue 27 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1091-6490 _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 16043 _Citation.Page_last 16054 _Citation.Year 2020 _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 Siva Velivelli . . . . 30660 1 2 Kirk Czymmek K. J. . . 30660 1 3 Hui Li H. . . . 30660 1 4 Jared Shaw J. B. . . 30660 1 5 Garry Buchko G. W. . . 30660 1 6 Dilip Shah D. M. . . 30660 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30660 _Assembly.ID 1 _Assembly.Name 'Putative Late nodulin' _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 . . . . . . 30660 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 9 9 SG . 1 . 1 CYS 30 30 SG . . . . . . . . . . . . 30660 1 2 disulfide single . 1 . 1 CYS 15 15 SG . 1 . 1 CYS 25 25 SG . . . . . . . . . . . . 30660 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30660 _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 ; AFIQLSKPCISDKECSIVKN YRARCRKGYCVRRRIR ; _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 36 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4329.222 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ALA . 30660 1 2 . PHE . 30660 1 3 . ILE . 30660 1 4 . GLN . 30660 1 5 . LEU . 30660 1 6 . SER . 30660 1 7 . LYS . 30660 1 8 . PRO . 30660 1 9 . CYS . 30660 1 10 . ILE . 30660 1 11 . SER . 30660 1 12 . ASP . 30660 1 13 . LYS . 30660 1 14 . GLU . 30660 1 15 . CYS . 30660 1 16 . SER . 30660 1 17 . ILE . 30660 1 18 . VAL . 30660 1 19 . LYS . 30660 1 20 . ASN . 30660 1 21 . TYR . 30660 1 22 . ARG . 30660 1 23 . ALA . 30660 1 24 . ARG . 30660 1 25 . CYS . 30660 1 26 . ARG . 30660 1 27 . LYS . 30660 1 28 . GLY . 30660 1 29 . TYR . 30660 1 30 . CYS . 30660 1 31 . VAL . 30660 1 32 . ARG . 30660 1 33 . ARG . 30660 1 34 . ARG . 30660 1 35 . ILE . 30660 1 36 . ARG . 30660 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 30660 1 . PHE 2 2 30660 1 . ILE 3 3 30660 1 . GLN 4 4 30660 1 . LEU 5 5 30660 1 . SER 6 6 30660 1 . LYS 7 7 30660 1 . PRO 8 8 30660 1 . CYS 9 9 30660 1 . ILE 10 10 30660 1 . SER 11 11 30660 1 . ASP 12 12 30660 1 . LYS 13 13 30660 1 . GLU 14 14 30660 1 . CYS 15 15 30660 1 . SER 16 16 30660 1 . ILE 17 17 30660 1 . VAL 18 18 30660 1 . LYS 19 19 30660 1 . ASN 20 20 30660 1 . TYR 21 21 30660 1 . ARG 22 22 30660 1 . ALA 23 23 30660 1 . ARG 24 24 30660 1 . CYS 25 25 30660 1 . ARG 26 26 30660 1 . LYS 27 27 30660 1 . GLY 28 28 30660 1 . TYR 29 29 30660 1 . CYS 30 30 30660 1 . VAL 31 31 30660 1 . ARG 32 32 30660 1 . ARG 33 33 30660 1 . ARG 34 34 30660 1 . ILE 35 35 30660 1 . ARG 36 36 30660 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 30660 _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 . 3880 organism . 'Medicago truncatula' 'Barrel medic' . . Eukaryota Viridiplantae Medicago truncatula . . . . . . . . . . . MtrunA17_Chr7g0216231 . 30660 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 30660 _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' . . 562 Escherichia coli . . . . . . . . . . 30660 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30660 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '50 mM sodium chloride, 20 mM sodium acetate, 1 mM [U-99% 13C; U-99% 15N] DEF19, 93% H2O/7% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM 1 . . . 30660 1 2 'sodium acetate' 'natural abundance' . . . . . . 20 . . mM 1 . . . 30660 1 3 DEF19 '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 1 . . mM 0.2 . . . 30660 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30660 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '50 mM sodium chloride, 20 mM sodium acetate, 1 mM [U-99% 13C; U-99% 15N] DEF19-2, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM 1 . . . 30660 2 2 'sodium acetate' 'natural abundance' . . . . . . 20 . . mM 1 . . . 30660 2 3 DEF19-2 '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 1 . . mM 0.2 . . . 30660 2 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 30660 _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' 70 2 mM 30660 1 pH 5.4 0.1 pH 30660 1 pressure 1 . atm 30660 1 temperature 293 0.25 K 30660 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30660 _Software.ID 1 _Software.Type . _Software.Name Sparky _Software.Version 3.13 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30660 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 30660 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30660 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version 2.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30660 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 30660 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30660 _Software.ID 3 _Software.Type . _Software.Name Felix _Software.Version 2007 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 30660 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 30660 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30660 _Software.ID 4 _Software.Type . _Software.Name CNS _Software.Version 1.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 30660 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30660 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30660 _Software.ID 5 _Software.Type . _Software.Name PSVS _Software.Version 1.5 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bhattacharya and Montelione' . . 30660 5 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 30660 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 30660 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30660 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 30660 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 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 30660 _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 Varian INOVA . 600 . . . 30660 1 2 NMR_spectrometer_2 Bruker AVANCE . 750 . . . 30660 1 3 NMR_spectrometer_3 Varian INOVA . 750 . . . 30660 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 30660 _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-15N HSQC' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30660 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30660 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30660 1 4 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30660 1 5 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30660 1 6 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30660 1 7 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30660 1 8 'Deuterium exchange' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30660 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30660 1 10 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30660 1 11 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30660 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 30660 _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 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 30660 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30660 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30660 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 30660 _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-15N HSQC' . . . 30660 1 2 '3D HNCO' . . . 30660 1 3 '3D HNCACB' . . . 30660 1 4 '3D C(CO)NH' . . . 30660 1 5 '2D 1H-13C HSQC aliphatic' . . . 30660 1 6 '3D 1H-13C NOESY aliphatic' . . . 30660 1 7 '3D 1H-13C NOESY aromatic' . . . 30660 1 8 'Deuterium exchange' . . . 30660 1 9 '3D 1H-15N NOESY' . . . 30660 1 10 '3D 1H-13C NOESY aliphatic' . . . 30660 1 11 '3D H(CCO)NH' . . . 30660 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 ALA HA H 1 4.05 0.02 . 1 . . . . A 1 ALA HA . 30660 1 2 . 1 . 1 1 1 ALA HB1 H 1 1.53 0.02 . 1 . . . . A 1 ALA HB1 . 30660 1 3 . 1 . 1 1 1 ALA HB2 H 1 1.53 0.02 . 1 . . . . A 1 ALA HB2 . 30660 1 4 . 1 . 1 1 1 ALA HB3 H 1 1.53 0.02 . 1 . . . . A 1 ALA HB3 . 30660 1 5 . 1 . 1 1 1 ALA C C 13 173.0 0.2 . 1 . . . . A 1 ALA C . 30660 1 6 . 1 . 1 1 1 ALA CA C 13 51.7 0.2 . 1 . . . . A 1 ALA CA . 30660 1 7 . 1 . 1 1 1 ALA CB C 13 19.5 0.2 . 1 . . . . A 1 ALA CB . 30660 1 8 . 1 . 1 2 2 PHE H H 1 8.67 0.02 . 1 . . . . A 2 PHE H . 30660 1 9 . 1 . 1 2 2 PHE HA H 1 4.72 0.02 . 1 . . . . A 2 PHE HA . 30660 1 10 . 1 . 1 2 2 PHE HB2 H 1 3.05 0.02 . 2 . . . . A 2 PHE HB2 . 30660 1 11 . 1 . 1 2 2 PHE HB3 H 1 3.05 0.02 . 2 . . . . A 2 PHE HB3 . 30660 1 12 . 1 . 1 2 2 PHE HD1 H 1 7.26 0.02 . 3 . . . . A 2 PHE HD1 . 30660 1 13 . 1 . 1 2 2 PHE HD2 H 1 7.26 0.02 . 3 . . . . A 2 PHE HD2 . 30660 1 14 . 1 . 1 2 2 PHE HE1 H 1 7.36 0.02 . 3 . . . . A 2 PHE HE1 . 30660 1 15 . 1 . 1 2 2 PHE HE2 H 1 7.36 0.02 . 3 . . . . A 2 PHE HE2 . 30660 1 16 . 1 . 1 2 2 PHE HZ H 1 7.32 0.02 . 1 . . . . A 2 PHE HZ . 30660 1 17 . 1 . 1 2 2 PHE C C 13 174.9 0.2 . 1 . . . . A 2 PHE C . 30660 1 18 . 1 . 1 2 2 PHE CA C 13 57.6 0.2 . 1 . . . . A 2 PHE CA . 30660 1 19 . 1 . 1 2 2 PHE CB C 13 39.6 0.2 . 1 . . . . A 2 PHE CB . 30660 1 20 . 1 . 1 2 2 PHE CD1 C 13 131.8 0.2 . 3 . . . . A 2 PHE CD1 . 30660 1 21 . 1 . 1 2 2 PHE CD2 C 13 131.8 0.2 . 3 . . . . A 2 PHE CD2 . 30660 1 22 . 1 . 1 2 2 PHE CE1 C 13 131.5 0.2 . 3 . . . . A 2 PHE CE1 . 30660 1 23 . 1 . 1 2 2 PHE CE2 C 13 131.5 0.2 . 3 . . . . A 2 PHE CE2 . 30660 1 24 . 1 . 1 2 2 PHE CZ C 13 129.9 0.2 . 1 . . . . A 2 PHE CZ . 30660 1 25 . 1 . 1 2 2 PHE N N 15 120.2 0.2 . 1 . . . . A 2 PHE N . 30660 1 26 . 1 . 1 3 3 ILE H H 1 8.21 0.02 . 1 . . . . A 3 ILE H . 30660 1 27 . 1 . 1 3 3 ILE HA H 1 4.09 0.02 . 1 . . . . A 3 ILE HA . 30660 1 28 . 1 . 1 3 3 ILE HB H 1 1.72 0.02 . 1 . . . . A 3 ILE HB . 30660 1 29 . 1 . 1 3 3 ILE HG12 H 1 1.44 0.02 . 2 . . . . A 3 ILE HG12 . 30660 1 30 . 1 . 1 3 3 ILE HG13 H 1 1.12 0.02 . 2 . . . . A 3 ILE HG13 . 30660 1 31 . 1 . 1 3 3 ILE HG21 H 1 0.82 0.02 . 1 . . . . A 3 ILE HG21 . 30660 1 32 . 1 . 1 3 3 ILE HG22 H 1 0.82 0.02 . 1 . . . . A 3 ILE HG22 . 30660 1 33 . 1 . 1 3 3 ILE HG23 H 1 0.82 0.02 . 1 . . . . A 3 ILE HG23 . 30660 1 34 . 1 . 1 3 3 ILE HD11 H 1 0.83 0.02 . 1 . . . . A 3 ILE HD11 . 30660 1 35 . 1 . 1 3 3 ILE HD12 H 1 0.83 0.02 . 1 . . . . A 3 ILE HD12 . 30660 1 36 . 1 . 1 3 3 ILE HD13 H 1 0.83 0.02 . 1 . . . . A 3 ILE HD13 . 30660 1 37 . 1 . 1 3 3 ILE CA C 13 60.4 0.2 . 1 . . . . A 3 ILE CA . 30660 1 38 . 1 . 1 3 3 ILE CB C 13 39.0 0.2 . 1 . . . . A 3 ILE CB . 30660 1 39 . 1 . 1 3 3 ILE CG1 C 13 27.2 0.2 . 1 . . . . A 3 ILE CG1 . 30660 1 40 . 1 . 1 3 3 ILE CG2 C 13 17.0 0.2 . 1 . . . . A 3 ILE CG2 . 30660 1 41 . 1 . 1 3 3 ILE CD1 C 13 12.9 0.2 . 1 . . . . A 3 ILE CD1 . 30660 1 42 . 1 . 1 3 3 ILE N N 15 124.6 0.2 . 1 . . . . A 3 ILE N . 30660 1 43 . 1 . 1 4 4 GLN H H 1 8.46 0.02 . 1 . . . . A 4 GLN H . 30660 1 44 . 1 . 1 4 4 GLN HA H 1 4.28 0.02 . 1 . . . . A 4 GLN HA . 30660 1 45 . 1 . 1 4 4 GLN HB2 H 1 2.05 0.02 . 2 . . . . A 4 GLN HB2 . 30660 1 46 . 1 . 1 4 4 GLN HB3 H 1 1.95 0.02 . 2 . . . . A 4 GLN HB3 . 30660 1 47 . 1 . 1 4 4 GLN HG2 H 1 2.31 0.02 . 2 . . . . A 4 GLN HG2 . 30660 1 48 . 1 . 1 4 4 GLN HG3 H 1 2.31 0.02 . 2 . . . . A 4 GLN HG3 . 30660 1 49 . 1 . 1 4 4 GLN HE21 H 1 7.79 0.02 . 2 . . . . A 4 GLN HE21 . 30660 1 50 . 1 . 1 4 4 GLN HE22 H 1 6.91 0.02 . 2 . . . . A 4 GLN HE22 . 30660 1 51 . 1 . 1 4 4 GLN CA C 13 55.3 0.2 . 1 . . . . A 4 GLN CA . 30660 1 52 . 1 . 1 4 4 GLN CB C 13 29.6 0.2 . 1 . . . . A 4 GLN CB . 30660 1 53 . 1 . 1 4 4 GLN CG C 13 33.7 0.2 . 1 . . . . A 4 GLN CG . 30660 1 54 . 1 . 1 4 4 GLN N N 15 125.3 0.2 . 1 . . . . A 4 GLN N . 30660 1 55 . 1 . 1 4 4 GLN NE2 N 15 112.2 0.2 . 1 . . . . A 4 GLN NE2 . 30660 1 56 . 1 . 1 5 5 LEU H H 1 8.46 0.02 . 1 . . . . A 5 LEU H . 30660 1 57 . 1 . 1 5 5 LEU HA H 1 4.37 0.02 . 1 . . . . A 5 LEU HA . 30660 1 58 . 1 . 1 5 5 LEU HB2 H 1 1.67 0.02 . 2 . . . . A 5 LEU HB2 . 30660 1 59 . 1 . 1 5 5 LEU HB3 H 1 1.58 0.02 . 2 . . . . A 5 LEU HB3 . 30660 1 60 . 1 . 1 5 5 LEU HG H 1 1.63 0.02 . 1 . . . . A 5 LEU HG . 30660 1 61 . 1 . 1 5 5 LEU HD11 H 1 0.90 0.02 . 2 . . . . A 5 LEU HD11 . 30660 1 62 . 1 . 1 5 5 LEU HD12 H 1 0.90 0.02 . 2 . . . . A 5 LEU HD12 . 30660 1 63 . 1 . 1 5 5 LEU HD13 H 1 0.90 0.02 . 2 . . . . A 5 LEU HD13 . 30660 1 64 . 1 . 1 5 5 LEU HD21 H 1 0.83 0.02 . 2 . . . . A 5 LEU HD21 . 30660 1 65 . 1 . 1 5 5 LEU HD22 H 1 0.83 0.02 . 2 . . . . A 5 LEU HD22 . 30660 1 66 . 1 . 1 5 5 LEU HD23 H 1 0.83 0.02 . 2 . . . . A 5 LEU HD23 . 30660 1 67 . 1 . 1 5 5 LEU C C 13 177.2 0.2 . 1 . . . . A 5 LEU C . 30660 1 68 . 1 . 1 5 5 LEU CA C 13 54.9 0.2 . 1 . . . . A 5 LEU CA . 30660 1 69 . 1 . 1 5 5 LEU CB C 13 42.4 0.2 . 1 . . . . A 5 LEU CB . 30660 1 70 . 1 . 1 5 5 LEU CG C 13 26.5 0.2 . 1 . . . . A 5 LEU CG . 30660 1 71 . 1 . 1 5 5 LEU CD1 C 13 24.9 0.2 . 2 . . . . A 5 LEU CD1 . 30660 1 72 . 1 . 1 5 5 LEU CD2 C 13 23.2 0.2 . 2 . . . . A 5 LEU CD2 . 30660 1 73 . 1 . 1 5 5 LEU N N 15 125.3 0.2 . 1 . . . . A 5 LEU N . 30660 1 74 . 1 . 1 6 6 SER H H 1 8.34 0.02 . 1 . . . . A 6 SER H . 30660 1 75 . 1 . 1 6 6 SER HA H 1 4.54 0.02 . 1 . . . . A 6 SER HA . 30660 1 76 . 1 . 1 6 6 SER HB2 H 1 3.88 0.02 . 2 . . . . A 6 SER HB2 . 30660 1 77 . 1 . 1 6 6 SER HB3 H 1 3.81 0.02 . 2 . . . . A 6 SER HB3 . 30660 1 78 . 1 . 1 6 6 SER C C 13 173.2 0.2 . 1 . . . . A 6 SER C . 30660 1 79 . 1 . 1 6 6 SER CA C 13 57.9 0.2 . 1 . . . . A 6 SER CA . 30660 1 80 . 1 . 1 6 6 SER CB C 13 63.8 0.2 . 1 . . . . A 6 SER CB . 30660 1 81 . 1 . 1 6 6 SER N N 15 116.5 0.2 . 1 . . . . A 6 SER N . 30660 1 82 . 1 . 1 7 7 LYS H H 1 8.46 0.02 . 1 . . . . A 7 LYS H . 30660 1 83 . 1 . 1 7 7 LYS HA H 1 4.74 0.02 . 1 . . . . A 7 LYS HA . 30660 1 84 . 1 . 1 7 7 LYS HB2 H 1 1.77 0.02 . 2 . . . . A 7 LYS HB2 . 30660 1 85 . 1 . 1 7 7 LYS HB3 H 1 1.77 0.02 . 2 . . . . A 7 LYS HB3 . 30660 1 86 . 1 . 1 7 7 LYS CA C 13 53.7 0.2 . 1 . . . . A 7 LYS CA . 30660 1 87 . 1 . 1 7 7 LYS CB C 13 33.7 0.2 . 1 . . . . A 7 LYS CB . 30660 1 88 . 1 . 1 7 7 LYS N N 15 124.3 0.2 . 1 . . . . A 7 LYS N . 30660 1 89 . 1 . 1 8 8 PRO HA H 1 4.73 0.02 . 1 . . . . A 8 PRO HA . 30660 1 90 . 1 . 1 8 8 PRO HB2 H 1 2.12 0.02 . 2 . . . . A 8 PRO HB2 . 30660 1 91 . 1 . 1 8 8 PRO HB3 H 1 1.79 0.02 . 2 . . . . A 8 PRO HB3 . 30660 1 92 . 1 . 1 8 8 PRO HG2 H 1 2.04 0.02 . 2 . . . . A 8 PRO HG2 . 30660 1 93 . 1 . 1 8 8 PRO HG3 H 1 2.02 0.02 . 2 . . . . A 8 PRO HG3 . 30660 1 94 . 1 . 1 8 8 PRO HD2 H 1 4.01 0.02 . 2 . . . . A 8 PRO HD2 . 30660 1 95 . 1 . 1 8 8 PRO HD3 H 1 3.71 0.02 . 2 . . . . A 8 PRO HD3 . 30660 1 96 . 1 . 1 8 8 PRO C C 13 175.7 0.2 . 1 . . . . A 8 PRO C . 30660 1 97 . 1 . 1 8 8 PRO CA C 13 62.1 0.2 . 1 . . . . A 8 PRO CA . 30660 1 98 . 1 . 1 8 8 PRO CB C 13 32.5 0.2 . 1 . . . . A 8 PRO CB . 30660 1 99 . 1 . 1 8 8 PRO CG C 13 27.4 0.2 . 1 . . . . A 8 PRO CG . 30660 1 100 . 1 . 1 8 8 PRO CD C 13 50.9 0.2 . 1 . . . . A 8 PRO CD . 30660 1 101 . 1 . 1 9 9 CYS H H 1 8.06 0.02 . 1 . . . . A 9 CYS H . 30660 1 102 . 1 . 1 9 9 CYS HA H 1 4.86 0.02 . 1 . . . . A 9 CYS HA . 30660 1 103 . 1 . 1 9 9 CYS HB2 H 1 3.24 0.02 . 2 . . . . A 9 CYS HB2 . 30660 1 104 . 1 . 1 9 9 CYS HB3 H 1 2.96 0.02 . 2 . . . . A 9 CYS HB3 . 30660 1 105 . 1 . 1 9 9 CYS C C 13 173.5 0.2 . 1 . . . . A 9 CYS C . 30660 1 106 . 1 . 1 9 9 CYS CA C 13 54.0 0.2 . 1 . . . . A 9 CYS CA . 30660 1 107 . 1 . 1 9 9 CYS CB C 13 45.6 0.2 . 1 . . . . A 9 CYS CB . 30660 1 108 . 1 . 1 9 9 CYS N N 15 115.7 0.2 . 1 . . . . A 9 CYS N . 30660 1 109 . 1 . 1 10 10 ILE H H 1 9.26 0.02 . 1 . . . . A 10 ILE H . 30660 1 110 . 1 . 1 10 10 ILE HA H 1 4.27 0.02 . 1 . . . . A 10 ILE HA . 30660 1 111 . 1 . 1 10 10 ILE HB H 1 1.99 0.02 . 1 . . . . A 10 ILE HB . 30660 1 112 . 1 . 1 10 10 ILE HG12 H 1 1.37 0.02 . 2 . . . . A 10 ILE HG12 . 30660 1 113 . 1 . 1 10 10 ILE HG13 H 1 1.21 0.02 . 2 . . . . A 10 ILE HG13 . 30660 1 114 . 1 . 1 10 10 ILE HG21 H 1 0.89 0.02 . 1 . . . . A 10 ILE HG21 . 30660 1 115 . 1 . 1 10 10 ILE HG22 H 1 0.89 0.02 . 1 . . . . A 10 ILE HG22 . 30660 1 116 . 1 . 1 10 10 ILE HG23 H 1 0.89 0.02 . 1 . . . . A 10 ILE HG23 . 30660 1 117 . 1 . 1 10 10 ILE HD11 H 1 0.81 0.02 . 1 . . . . A 10 ILE HD11 . 30660 1 118 . 1 . 1 10 10 ILE HD12 H 1 0.81 0.02 . 1 . . . . A 10 ILE HD12 . 30660 1 119 . 1 . 1 10 10 ILE HD13 H 1 0.81 0.02 . 1 . . . . A 10 ILE HD13 . 30660 1 120 . 1 . 1 10 10 ILE C C 13 175.7 0.2 . 1 . . . . A 10 ILE C . 30660 1 121 . 1 . 1 10 10 ILE CA C 13 61.3 0.2 . 1 . . . . A 10 ILE CA . 30660 1 122 . 1 . 1 10 10 ILE CB C 13 39.4 0.2 . 1 . . . . A 10 ILE CB . 30660 1 123 . 1 . 1 10 10 ILE CG1 C 13 27.1 0.2 . 1 . . . . A 10 ILE CG1 . 30660 1 124 . 1 . 1 10 10 ILE CG2 C 13 17.5 0.2 . 1 . . . . A 10 ILE CG2 . 30660 1 125 . 1 . 1 10 10 ILE CD1 C 13 13.1 0.2 . 1 . . . . A 10 ILE CD1 . 30660 1 126 . 1 . 1 10 10 ILE N N 15 116.8 0.2 . 1 . . . . A 10 ILE N . 30660 1 127 . 1 . 1 11 11 SER H H 1 8.23 0.02 . 1 . . . . A 11 SER H . 30660 1 128 . 1 . 1 11 11 SER HA H 1 4.82 0.02 . 1 . . . . A 11 SER HA . 30660 1 129 . 1 . 1 11 11 SER HB2 H 1 4.13 0.02 . 2 . . . . A 11 SER HB2 . 30660 1 130 . 1 . 1 11 11 SER HB3 H 1 3.83 0.02 . 2 . . . . A 11 SER HB3 . 30660 1 131 . 1 . 1 11 11 SER C C 13 173.1 0.2 . 1 . . . . A 11 SER C . 30660 1 132 . 1 . 1 11 11 SER CA C 13 56.2 0.2 . 1 . . . . A 11 SER CA . 30660 1 133 . 1 . 1 11 11 SER CB C 13 66.3 0.2 . 1 . . . . A 11 SER CB . 30660 1 134 . 1 . 1 11 11 SER N N 15 116.4 0.2 . 1 . . . . A 11 SER N . 30660 1 135 . 1 . 1 12 12 ASP H H 1 8.92 0.02 . 1 . . . . A 12 ASP H . 30660 1 136 . 1 . 1 12 12 ASP HA H 1 4.12 0.02 . 1 . . . . A 12 ASP HA . 30660 1 137 . 1 . 1 12 12 ASP HB2 H 1 2.84 0.02 . 2 . . . . A 12 ASP HB2 . 30660 1 138 . 1 . 1 12 12 ASP HB3 H 1 2.70 0.02 . 2 . . . . A 12 ASP HB3 . 30660 1 139 . 1 . 1 12 12 ASP C C 13 175.9 0.2 . 1 . . . . A 12 ASP C . 30660 1 140 . 1 . 1 12 12 ASP CA C 13 58.0 0.2 . 1 . . . . A 12 ASP CA . 30660 1 141 . 1 . 1 12 12 ASP CB C 13 40.4 0.2 . 1 . . . . A 12 ASP CB . 30660 1 142 . 1 . 1 12 12 ASP N N 15 121.7 0.2 . 1 . . . . A 12 ASP N . 30660 1 143 . 1 . 1 13 13 LYS H H 1 8.17 0.02 . 1 . . . . A 13 LYS H . 30660 1 144 . 1 . 1 13 13 LYS HA H 1 4.09 0.02 . 1 . . . . A 13 LYS HA . 30660 1 145 . 1 . 1 13 13 LYS HB2 H 1 1.83 0.02 . 2 . . . . A 13 LYS HB2 . 30660 1 146 . 1 . 1 13 13 LYS HB3 H 1 1.83 0.02 . 2 . . . . A 13 LYS HB3 . 30660 1 147 . 1 . 1 13 13 LYS HG2 H 1 1.46 0.02 . 2 . . . . A 13 LYS HG2 . 30660 1 148 . 1 . 1 13 13 LYS HG3 H 1 1.46 0.02 . 2 . . . . A 13 LYS HG3 . 30660 1 149 . 1 . 1 13 13 LYS HD2 H 1 1.70 0.02 . 2 . . . . A 13 LYS HD2 . 30660 1 150 . 1 . 1 13 13 LYS HD3 H 1 1.70 0.02 . 2 . . . . A 13 LYS HD3 . 30660 1 151 . 1 . 1 13 13 LYS HE2 H 1 3.00 0.02 . 2 . . . . A 13 LYS HE2 . 30660 1 152 . 1 . 1 13 13 LYS HE3 H 1 3.00 0.02 . 2 . . . . A 13 LYS HE3 . 30660 1 153 . 1 . 1 13 13 LYS C C 13 177.9 0.2 . 1 . . . . A 13 LYS C . 30660 1 154 . 1 . 1 13 13 LYS CA C 13 58.6 0.2 . 1 . . . . A 13 LYS CA . 30660 1 155 . 1 . 1 13 13 LYS CB C 13 31.9 0.2 . 1 . . . . A 13 LYS CB . 30660 1 156 . 1 . 1 13 13 LYS CG C 13 24.6 0.2 . 1 . . . . A 13 LYS CG . 30660 1 157 . 1 . 1 13 13 LYS CD C 13 28.9 0.2 . 1 . . . . A 13 LYS CD . 30660 1 158 . 1 . 1 13 13 LYS CE C 13 42.1 0.2 . 1 . . . . A 13 LYS CE . 30660 1 159 . 1 . 1 13 13 LYS N N 15 118.0 0.2 . 1 . . . . A 13 LYS N . 30660 1 160 . 1 . 1 14 14 GLU H H 1 7.52 0.02 . 1 . . . . A 14 GLU H . 30660 1 161 . 1 . 1 14 14 GLU HA H 1 4.20 0.02 . 1 . . . . A 14 GLU HA . 30660 1 162 . 1 . 1 14 14 GLU HB2 H 1 2.23 0.02 . 2 . . . . A 14 GLU HB2 . 30660 1 163 . 1 . 1 14 14 GLU HB3 H 1 2.23 0.02 . 2 . . . . A 14 GLU HB3 . 30660 1 164 . 1 . 1 14 14 GLU HG2 H 1 2.38 0.02 . 2 . . . . A 14 GLU HG2 . 30660 1 165 . 1 . 1 14 14 GLU HG3 H 1 2.26 0.02 . 2 . . . . A 14 GLU HG3 . 30660 1 166 . 1 . 1 14 14 GLU C C 13 176.6 0.2 . 1 . . . . A 14 GLU C . 30660 1 167 . 1 . 1 14 14 GLU CA C 13 58.0 0.2 . 1 . . . . A 14 GLU CA . 30660 1 168 . 1 . 1 14 14 GLU CB C 13 30.6 0.2 . 1 . . . . A 14 GLU CB . 30660 1 169 . 1 . 1 14 14 GLU CG C 13 37.8 0.2 . 1 . . . . A 14 GLU CG . 30660 1 170 . 1 . 1 14 14 GLU N N 15 116.4 0.2 . 1 . . . . A 14 GLU N . 30660 1 171 . 1 . 1 15 15 CYS H H 1 7.60 0.02 . 1 . . . . A 15 CYS H . 30660 1 172 . 1 . 1 15 15 CYS HA H 1 4.83 0.02 . 1 . . . . A 15 CYS HA . 30660 1 173 . 1 . 1 15 15 CYS HB2 H 1 3.09 0.02 . 2 . . . . A 15 CYS HB2 . 30660 1 174 . 1 . 1 15 15 CYS HB3 H 1 2.72 0.02 . 2 . . . . A 15 CYS HB3 . 30660 1 175 . 1 . 1 15 15 CYS C C 13 174.7 0.2 . 1 . . . . A 15 CYS C . 30660 1 176 . 1 . 1 15 15 CYS CA C 13 53.5 0.2 . 1 . . . . A 15 CYS CA . 30660 1 177 . 1 . 1 15 15 CYS CB C 13 38.0 0.2 . 1 . . . . A 15 CYS CB . 30660 1 178 . 1 . 1 15 15 CYS N N 15 116.2 0.2 . 1 . . . . A 15 CYS N . 30660 1 179 . 1 . 1 16 16 SER H H 1 8.20 0.02 . 1 . . . . A 16 SER H . 30660 1 180 . 1 . 1 16 16 SER HA H 1 4.38 0.02 . 1 . . . . A 16 SER HA . 30660 1 181 . 1 . 1 16 16 SER HB2 H 1 3.91 0.02 . 2 . . . . A 16 SER HB2 . 30660 1 182 . 1 . 1 16 16 SER HB3 H 1 3.91 0.02 . 2 . . . . A 16 SER HB3 . 30660 1 183 . 1 . 1 16 16 SER C C 13 173.7 0.2 . 1 . . . . A 16 SER C . 30660 1 184 . 1 . 1 16 16 SER CA C 13 59.3 0.2 . 1 . . . . A 16 SER CA . 30660 1 185 . 1 . 1 16 16 SER CB C 13 63.4 0.2 . 1 . . . . A 16 SER CB . 30660 1 186 . 1 . 1 16 16 SER N N 15 117.8 0.2 . 1 . . . . A 16 SER N . 30660 1 187 . 1 . 1 17 17 ILE H H 1 8.03 0.02 . 1 . . . . A 17 ILE H . 30660 1 188 . 1 . 1 17 17 ILE HA H 1 4.21 0.02 . 1 . . . . A 17 ILE HA . 30660 1 189 . 1 . 1 17 17 ILE HB H 1 1.90 0.02 . 1 . . . . A 17 ILE HB . 30660 1 190 . 1 . 1 17 17 ILE HG12 H 1 1.52 0.02 . 2 . . . . A 17 ILE HG12 . 30660 1 191 . 1 . 1 17 17 ILE HG13 H 1 1.18 0.02 . 2 . . . . A 17 ILE HG13 . 30660 1 192 . 1 . 1 17 17 ILE HG21 H 1 0.92 0.02 . 1 . . . . A 17 ILE HG21 . 30660 1 193 . 1 . 1 17 17 ILE HG22 H 1 0.92 0.02 . 1 . . . . A 17 ILE HG22 . 30660 1 194 . 1 . 1 17 17 ILE HG23 H 1 0.92 0.02 . 1 . . . . A 17 ILE HG23 . 30660 1 195 . 1 . 1 17 17 ILE HD11 H 1 0.91 0.02 . 1 . . . . A 17 ILE HD11 . 30660 1 196 . 1 . 1 17 17 ILE HD12 H 1 0.91 0.02 . 1 . . . . A 17 ILE HD12 . 30660 1 197 . 1 . 1 17 17 ILE HD13 H 1 0.91 0.02 . 1 . . . . A 17 ILE HD13 . 30660 1 198 . 1 . 1 17 17 ILE C C 13 175.8 0.2 . 1 . . . . A 17 ILE C . 30660 1 199 . 1 . 1 17 17 ILE CA C 13 61.4 0.2 . 1 . . . . A 17 ILE CA . 30660 1 200 . 1 . 1 17 17 ILE CB C 13 38.8 0.2 . 1 . . . . A 17 ILE CB . 30660 1 201 . 1 . 1 17 17 ILE CG1 C 13 27.4 0.2 . 1 . . . . A 17 ILE CG1 . 30660 1 202 . 1 . 1 17 17 ILE CG2 C 13 17.6 0.2 . 1 . . . . A 17 ILE CG2 . 30660 1 203 . 1 . 1 17 17 ILE CD1 C 13 13.3 0.2 . 1 . . . . A 17 ILE CD1 . 30660 1 204 . 1 . 1 17 17 ILE N N 15 120.3 0.2 . 1 . . . . A 17 ILE N . 30660 1 205 . 1 . 1 18 18 VAL H H 1 8.13 0.02 . 1 . . . . A 18 VAL H . 30660 1 206 . 1 . 1 18 18 VAL HA H 1 4.17 0.02 . 1 . . . . A 18 VAL HA . 30660 1 207 . 1 . 1 18 18 VAL HB H 1 1.95 0.02 . 1 . . . . A 18 VAL HB . 30660 1 208 . 1 . 1 18 18 VAL HG11 H 1 0.88 0.02 . 2 . . . . A 18 VAL HG11 . 30660 1 209 . 1 . 1 18 18 VAL HG12 H 1 0.88 0.02 . 2 . . . . A 18 VAL HG12 . 30660 1 210 . 1 . 1 18 18 VAL HG13 H 1 0.88 0.02 . 2 . . . . A 18 VAL HG13 . 30660 1 211 . 1 . 1 18 18 VAL HG21 H 1 0.88 0.02 . 2 . . . . A 18 VAL HG21 . 30660 1 212 . 1 . 1 18 18 VAL HG22 H 1 0.88 0.02 . 2 . . . . A 18 VAL HG22 . 30660 1 213 . 1 . 1 18 18 VAL HG23 H 1 0.88 0.02 . 2 . . . . A 18 VAL HG23 . 30660 1 214 . 1 . 1 18 18 VAL C C 13 173.4 0.2 . 1 . . . . A 18 VAL C . 30660 1 215 . 1 . 1 18 18 VAL CA C 13 61.4 0.2 . 1 . . . . A 18 VAL CA . 30660 1 216 . 1 . 1 18 18 VAL CB C 13 33.6 0.2 . 1 . . . . A 18 VAL CB . 30660 1 217 . 1 . 1 18 18 VAL CG1 C 13 21.4 0.2 . 2 . . . . A 18 VAL CG1 . 30660 1 218 . 1 . 1 18 18 VAL CG2 C 13 21.4 0.2 . 2 . . . . A 18 VAL CG2 . 30660 1 219 . 1 . 1 18 18 VAL N N 15 124.0 0.2 . 1 . . . . A 18 VAL N . 30660 1 220 . 1 . 1 19 19 LYS H H 1 8.56 0.02 . 1 . . . . A 19 LYS H . 30660 1 221 . 1 . 1 19 19 LYS HA H 1 4.08 0.02 . 1 . . . . A 19 LYS HA . 30660 1 222 . 1 . 1 19 19 LYS HB2 H 1 1.82 0.02 . 2 . . . . A 19 LYS HB2 . 30660 1 223 . 1 . 1 19 19 LYS HB3 H 1 1.82 0.02 . 2 . . . . A 19 LYS HB3 . 30660 1 224 . 1 . 1 19 19 LYS C C 13 176.6 0.2 . 1 . . . . A 19 LYS C . 30660 1 225 . 1 . 1 19 19 LYS CA C 13 57.6 0.2 . 1 . . . . A 19 LYS CA . 30660 1 226 . 1 . 1 19 19 LYS CB C 13 32.0 0.2 . 1 . . . . A 19 LYS CB . 30660 1 227 . 1 . 1 19 19 LYS CG C 13 24.9 0.2 . 1 . . . . A 19 LYS CG . 30660 1 228 . 1 . 1 19 19 LYS CD C 13 29.1 0.2 . 1 . . . . A 19 LYS CD . 30660 1 229 . 1 . 1 19 19 LYS CE C 13 41.9 0.2 . 1 . . . . A 19 LYS CE . 30660 1 230 . 1 . 1 19 19 LYS N N 15 124.8 0.2 . 1 . . . . A 19 LYS N . 30660 1 231 . 1 . 1 20 20 ASN H H 1 8.64 0.02 . 1 . . . . A 20 ASN H . 30660 1 232 . 1 . 1 20 20 ASN HA H 1 4.34 0.02 . 1 . . . . A 20 ASN HA . 30660 1 233 . 1 . 1 20 20 ASN HB2 H 1 3.01 0.02 . 2 . . . . A 20 ASN HB2 . 30660 1 234 . 1 . 1 20 20 ASN HB3 H 1 2.94 0.02 . 2 . . . . A 20 ASN HB3 . 30660 1 235 . 1 . 1 20 20 ASN HD21 H 1 7.58 0.02 . 2 . . . . A 20 ASN HD21 . 30660 1 236 . 1 . 1 20 20 ASN HD22 H 1 7.03 0.02 . 2 . . . . A 20 ASN HD22 . 30660 1 237 . 1 . 1 20 20 ASN C C 13 173.5 0.2 . 1 . . . . A 20 ASN C . 30660 1 238 . 1 . 1 20 20 ASN CA C 13 54.9 0.2 . 1 . . . . A 20 ASN CA . 30660 1 239 . 1 . 1 20 20 ASN CB C 13 37.4 0.2 . 1 . . . . A 20 ASN CB . 30660 1 240 . 1 . 1 20 20 ASN N N 15 114.6 0.2 . 1 . . . . A 20 ASN N . 30660 1 241 . 1 . 1 20 20 ASN ND2 N 15 112.6 0.2 . 1 . . . . A 20 ASN ND2 . 30660 1 242 . 1 . 1 21 21 TYR H H 1 8.02 0.02 . 1 . . . . A 21 TYR H . 30660 1 243 . 1 . 1 21 21 TYR HA H 1 4.93 0.02 . 1 . . . . A 21 TYR HA . 30660 1 244 . 1 . 1 21 21 TYR HB2 H 1 2.90 0.02 . 2 . . . . A 21 TYR HB2 . 30660 1 245 . 1 . 1 21 21 TYR HB3 H 1 2.90 0.02 . 2 . . . . A 21 TYR HB3 . 30660 1 246 . 1 . 1 21 21 TYR HD1 H 1 7.01 0.02 . 3 . . . . A 21 TYR HD1 . 30660 1 247 . 1 . 1 21 21 TYR HD2 H 1 7.01 0.02 . 3 . . . . A 21 TYR HD2 . 30660 1 248 . 1 . 1 21 21 TYR HE1 H 1 6.81 0.02 . 3 . . . . A 21 TYR HE1 . 30660 1 249 . 1 . 1 21 21 TYR HE2 H 1 6.81 0.02 . 3 . . . . A 21 TYR HE2 . 30660 1 250 . 1 . 1 21 21 TYR C C 13 174.7 0.2 . 1 . . . . A 21 TYR C . 30660 1 251 . 1 . 1 21 21 TYR CA C 13 57.1 0.2 . 1 . . . . A 21 TYR CA . 30660 1 252 . 1 . 1 21 21 TYR CB C 13 40.8 0.2 . 1 . . . . A 21 TYR CB . 30660 1 253 . 1 . 1 21 21 TYR CD1 C 13 133.4 0.2 . 3 . . . . A 21 TYR CD1 . 30660 1 254 . 1 . 1 21 21 TYR CD2 C 13 133.4 0.2 . 3 . . . . A 21 TYR CD2 . 30660 1 255 . 1 . 1 21 21 TYR CE1 C 13 117.8 0.2 . 3 . . . . A 21 TYR CE1 . 30660 1 256 . 1 . 1 21 21 TYR CE2 C 13 117.8 0.2 . 3 . . . . A 21 TYR CE2 . 30660 1 257 . 1 . 1 21 21 TYR N N 15 117.1 0.2 . 1 . . . . A 21 TYR N . 30660 1 258 . 1 . 1 22 22 ARG H H 1 8.77 0.02 . 1 . . . . A 22 ARG H . 30660 1 259 . 1 . 1 22 22 ARG HA H 1 4.54 0.02 . 1 . . . . A 22 ARG HA . 30660 1 260 . 1 . 1 22 22 ARG HB2 H 1 1.82 0.02 . 2 . . . . A 22 ARG HB2 . 30660 1 261 . 1 . 1 22 22 ARG HB3 H 1 1.72 0.02 . 2 . . . . A 22 ARG HB3 . 30660 1 262 . 1 . 1 22 22 ARG HG2 H 1 1.63 0.02 . 2 . . . . A 22 ARG HG2 . 30660 1 263 . 1 . 1 22 22 ARG HG3 H 1 1.63 0.02 . 2 . . . . A 22 ARG HG3 . 30660 1 264 . 1 . 1 22 22 ARG C C 13 175.0 0.2 . 1 . . . . A 22 ARG C . 30660 1 265 . 1 . 1 22 22 ARG CA C 13 55.2 0.2 . 1 . . . . A 22 ARG CA . 30660 1 266 . 1 . 1 22 22 ARG CB C 13 31.5 0.2 . 1 . . . . A 22 ARG CB . 30660 1 267 . 1 . 1 22 22 ARG CG C 13 27.2 0.2 . 1 . . . . A 22 ARG CG . 30660 1 268 . 1 . 1 22 22 ARG CD C 13 43.1 0.2 . 1 . . . . A 22 ARG CD . 30660 1 269 . 1 . 1 22 22 ARG N N 15 121.1 0.2 . 1 . . . . A 22 ARG N . 30660 1 270 . 1 . 1 23 23 ALA H H 1 8.65 0.02 . 1 . . . . A 23 ALA H . 30660 1 271 . 1 . 1 23 23 ALA HA H 1 5.14 0.02 . 1 . . . . A 23 ALA HA . 30660 1 272 . 1 . 1 23 23 ALA HB1 H 1 1.33 0.02 . 1 . . . . A 23 ALA HB1 . 30660 1 273 . 1 . 1 23 23 ALA HB2 H 1 1.33 0.02 . 1 . . . . A 23 ALA HB2 . 30660 1 274 . 1 . 1 23 23 ALA HB3 H 1 1.33 0.02 . 1 . . . . A 23 ALA HB3 . 30660 1 275 . 1 . 1 23 23 ALA C C 13 175.7 0.2 . 1 . . . . A 23 ALA C . 30660 1 276 . 1 . 1 23 23 ALA CA C 13 50.9 0.2 . 1 . . . . A 23 ALA CA . 30660 1 277 . 1 . 1 23 23 ALA CB C 13 21.8 0.2 . 1 . . . . A 23 ALA CB . 30660 1 278 . 1 . 1 23 23 ALA N N 15 127.1 0.2 . 1 . . . . A 23 ALA N . 30660 1 279 . 1 . 1 24 24 ARG H H 1 8.61 0.02 . 1 . . . . A 24 ARG H . 30660 1 280 . 1 . 1 24 24 ARG HA H 1 4.45 0.02 . 1 . . . . A 24 ARG HA . 30660 1 281 . 1 . 1 24 24 ARG HB2 H 1 1.68 0.02 . 2 . . . . A 24 ARG HB2 . 30660 1 282 . 1 . 1 24 24 ARG HB3 H 1 1.68 0.02 . 2 . . . . A 24 ARG HB3 . 30660 1 283 . 1 . 1 24 24 ARG HG2 H 1 1.53 0.02 . 2 . . . . A 24 ARG HG2 . 30660 1 284 . 1 . 1 24 24 ARG HG3 H 1 1.53 0.02 . 2 . . . . A 24 ARG HG3 . 30660 1 285 . 1 . 1 24 24 ARG HD2 H 1 3.18 0.02 . 2 . . . . A 24 ARG HD2 . 30660 1 286 . 1 . 1 24 24 ARG HD3 H 1 3.18 0.02 . 2 . . . . A 24 ARG HD3 . 30660 1 287 . 1 . 1 24 24 ARG C C 13 173.2 0.2 . 1 . . . . A 24 ARG C . 30660 1 288 . 1 . 1 24 24 ARG CA C 13 53.6 0.2 . 1 . . . . A 24 ARG CA . 30660 1 289 . 1 . 1 24 24 ARG CB C 13 33.7 0.2 . 1 . . . . A 24 ARG CB . 30660 1 290 . 1 . 1 24 24 ARG CG C 13 26.7 0.2 . 1 . . . . A 24 ARG CG . 30660 1 291 . 1 . 1 24 24 ARG CD C 13 43.3 0.2 . 1 . . . . A 24 ARG CD . 30660 1 292 . 1 . 1 24 24 ARG N N 15 117.7 0.2 . 1 . . . . A 24 ARG N . 30660 1 293 . 1 . 1 25 25 CYS H H 1 9.44 0.02 . 1 . . . . A 25 CYS H . 30660 1 294 . 1 . 1 25 25 CYS HA H 1 4.83 0.02 . 1 . . . . A 25 CYS HA . 30660 1 295 . 1 . 1 25 25 CYS HB2 H 1 2.82 0.02 . 2 . . . . A 25 CYS HB2 . 30660 1 296 . 1 . 1 25 25 CYS HB3 H 1 2.66 0.02 . 2 . . . . A 25 CYS HB3 . 30660 1 297 . 1 . 1 25 25 CYS C C 13 174.0 0.2 . 1 . . . . A 25 CYS C . 30660 1 298 . 1 . 1 25 25 CYS CA C 13 55.6 0.2 . 1 . . . . A 25 CYS CA . 30660 1 299 . 1 . 1 25 25 CYS CB C 13 40.3 0.2 . 1 . . . . A 25 CYS CB . 30660 1 300 . 1 . 1 25 25 CYS N N 15 122.6 0.2 . 1 . . . . A 25 CYS N . 30660 1 301 . 1 . 1 26 26 ARG H H 1 9.30 0.02 . 1 . . . . A 26 ARG H . 30660 1 302 . 1 . 1 26 26 ARG HA H 1 4.70 0.02 . 1 . . . . A 26 ARG HA . 30660 1 303 . 1 . 1 26 26 ARG HB2 H 1 1.84 0.02 . 2 . . . . A 26 ARG HB2 . 30660 1 304 . 1 . 1 26 26 ARG HB3 H 1 1.61 0.02 . 2 . . . . A 26 ARG HB3 . 30660 1 305 . 1 . 1 26 26 ARG C C 13 174.5 0.2 . 1 . . . . A 26 ARG C . 30660 1 306 . 1 . 1 26 26 ARG CA C 13 54.6 0.2 . 1 . . . . A 26 ARG CA . 30660 1 307 . 1 . 1 26 26 ARG CB C 13 32.6 0.2 . 1 . . . . A 26 ARG CB . 30660 1 308 . 1 . 1 26 26 ARG CG C 13 27.0 0.2 . 1 . . . . A 26 ARG CG . 30660 1 309 . 1 . 1 26 26 ARG CD C 13 43.2 0.2 . 1 . . . . A 26 ARG CD . 30660 1 310 . 1 . 1 26 26 ARG N N 15 131.2 0.2 . 1 . . . . A 26 ARG N . 30660 1 311 . 1 . 1 27 27 LYS H H 1 9.48 0.02 . 1 . . . . A 27 LYS H . 30660 1 312 . 1 . 1 27 27 LYS HA H 1 3.88 0.02 . 1 . . . . A 27 LYS HA . 30660 1 313 . 1 . 1 27 27 LYS HB2 H 1 2.10 0.02 . 2 . . . . A 27 LYS HB2 . 30660 1 314 . 1 . 1 27 27 LYS HB3 H 1 1.91 0.02 . 2 . . . . A 27 LYS HB3 . 30660 1 315 . 1 . 1 27 27 LYS HG2 H 1 1.46 0.02 . 2 . . . . A 27 LYS HG2 . 30660 1 316 . 1 . 1 27 27 LYS HG3 H 1 1.46 0.02 . 2 . . . . A 27 LYS HG3 . 30660 1 317 . 1 . 1 27 27 LYS HD2 H 1 1.72 0.02 . 2 . . . . A 27 LYS HD2 . 30660 1 318 . 1 . 1 27 27 LYS HD3 H 1 1.72 0.02 . 2 . . . . A 27 LYS HD3 . 30660 1 319 . 1 . 1 27 27 LYS HE2 H 1 3.01 0.02 . 2 . . . . A 27 LYS HE2 . 30660 1 320 . 1 . 1 27 27 LYS HE3 H 1 3.01 0.02 . 2 . . . . A 27 LYS HE3 . 30660 1 321 . 1 . 1 27 27 LYS C C 13 176.0 0.2 . 1 . . . . A 27 LYS C . 30660 1 322 . 1 . 1 27 27 LYS CA C 13 56.7 0.2 . 1 . . . . A 27 LYS CA . 30660 1 323 . 1 . 1 27 27 LYS CB C 13 30.1 0.2 . 1 . . . . A 27 LYS CB . 30660 1 324 . 1 . 1 27 27 LYS CG C 13 25.2 0.2 . 1 . . . . A 27 LYS CG . 30660 1 325 . 1 . 1 27 27 LYS CD C 13 29.2 0.2 . 1 . . . . A 27 LYS CD . 30660 1 326 . 1 . 1 27 27 LYS CE C 13 41.9 0.2 . 1 . . . . A 27 LYS CE . 30660 1 327 . 1 . 1 27 27 LYS N N 15 125.6 0.2 . 1 . . . . A 27 LYS N . 30660 1 328 . 1 . 1 28 28 GLY H H 1 7.96 0.02 . 1 . . . . A 28 GLY H . 30660 1 329 . 1 . 1 28 28 GLY HA2 H 1 3.98 0.02 . 2 . . . . A 28 GLY HA2 . 30660 1 330 . 1 . 1 28 28 GLY HA3 H 1 3.87 0.02 . 2 . . . . A 28 GLY HA3 . 30660 1 331 . 1 . 1 28 28 GLY C C 13 173.3 0.2 . 1 . . . . A 28 GLY C . 30660 1 332 . 1 . 1 28 28 GLY CA C 13 45.4 0.2 . 1 . . . . A 28 GLY CA . 30660 1 333 . 1 . 1 28 28 GLY N N 15 102.3 0.2 . 1 . . . . A 28 GLY N . 30660 1 334 . 1 . 1 29 29 TYR H H 1 7.77 0.02 . 1 . . . . A 29 TYR H . 30660 1 335 . 1 . 1 29 29 TYR HA H 1 5.10 0.02 . 1 . . . . A 29 TYR HA . 30660 1 336 . 1 . 1 29 29 TYR HB2 H 1 2.98 0.02 . 2 . . . . A 29 TYR HB2 . 30660 1 337 . 1 . 1 29 29 TYR HB3 H 1 2.62 0.02 . 2 . . . . A 29 TYR HB3 . 30660 1 338 . 1 . 1 29 29 TYR HD1 H 1 7.03 0.02 . 3 . . . . A 29 TYR HD1 . 30660 1 339 . 1 . 1 29 29 TYR HD2 H 1 7.03 0.02 . 3 . . . . A 29 TYR HD2 . 30660 1 340 . 1 . 1 29 29 TYR HE1 H 1 6.81 0.02 . 3 . . . . A 29 TYR HE1 . 30660 1 341 . 1 . 1 29 29 TYR HE2 H 1 6.81 0.02 . 3 . . . . A 29 TYR HE2 . 30660 1 342 . 1 . 1 29 29 TYR C C 13 175.3 0.2 . 1 . . . . A 29 TYR C . 30660 1 343 . 1 . 1 29 29 TYR CA C 13 57.4 0.2 . 1 . . . . A 29 TYR CA . 30660 1 344 . 1 . 1 29 29 TYR CB C 13 42.5 0.2 . 1 . . . . A 29 TYR CB . 30660 1 345 . 1 . 1 29 29 TYR CD1 C 13 133.6 0.2 . 3 . . . . A 29 TYR CD1 . 30660 1 346 . 1 . 1 29 29 TYR CD2 C 13 133.6 0.2 . 3 . . . . A 29 TYR CD2 . 30660 1 347 . 1 . 1 29 29 TYR CE1 C 13 117.8 0.2 . 3 . . . . A 29 TYR CE1 . 30660 1 348 . 1 . 1 29 29 TYR CE2 C 13 117.8 0.2 . 3 . . . . A 29 TYR CE2 . 30660 1 349 . 1 . 1 29 29 TYR N N 15 118.5 0.2 . 1 . . . . A 29 TYR N . 30660 1 350 . 1 . 1 30 30 CYS H H 1 8.86 0.02 . 1 . . . . A 30 CYS H . 30660 1 351 . 1 . 1 30 30 CYS HA H 1 5.12 0.02 . 1 . . . . A 30 CYS HA . 30660 1 352 . 1 . 1 30 30 CYS HB2 H 1 2.90 0.02 . 2 . . . . A 30 CYS HB2 . 30660 1 353 . 1 . 1 30 30 CYS HB3 H 1 2.84 0.2 . 2 . . . . A 30 CYS HB3 . 30660 1 354 . 1 . 1 30 30 CYS C C 13 175.2 0.2 . 1 . . . . A 30 CYS C . 30660 1 355 . 1 . 1 30 30 CYS CA C 13 55.2 0.2 . 1 . . . . A 30 CYS CA . 30660 1 356 . 1 . 1 30 30 CYS CB C 13 39.5 0.2 . 1 . . . . A 30 CYS CB . 30660 1 357 . 1 . 1 30 30 CYS N N 15 120.2 0.2 . 1 . . . . A 30 CYS N . 30660 1 358 . 1 . 1 31 31 VAL H H 1 9.44 0.02 . 1 . . . . A 31 VAL H . 30660 1 359 . 1 . 1 31 31 VAL HA H 1 4.53 0.02 . 1 . . . . A 31 VAL HA . 30660 1 360 . 1 . 1 31 31 VAL HB H 1 2.14 0.02 . 1 . . . . A 31 VAL HB . 30660 1 361 . 1 . 1 31 31 VAL HG11 H 1 1.00 0.02 . 2 . . . . A 31 VAL HG11 . 30660 1 362 . 1 . 1 31 31 VAL HG12 H 1 1.00 0.02 . 2 . . . . A 31 VAL HG12 . 30660 1 363 . 1 . 1 31 31 VAL HG13 H 1 1.00 0.02 . 2 . . . . A 31 VAL HG13 . 30660 1 364 . 1 . 1 31 31 VAL HG21 H 1 0.97 0.02 . 2 . . . . A 31 VAL HG21 . 30660 1 365 . 1 . 1 31 31 VAL HG22 H 1 0.97 0.02 . 2 . . . . A 31 VAL HG22 . 30660 1 366 . 1 . 1 31 31 VAL HG23 H 1 0.97 0.02 . 2 . . . . A 31 VAL HG23 . 30660 1 367 . 1 . 1 31 31 VAL C C 13 175.1 0.2 . 1 . . . . A 31 VAL C . 30660 1 368 . 1 . 1 31 31 VAL CA C 13 61.0 0.2 . 1 . . . . A 31 VAL CA . 30660 1 369 . 1 . 1 31 31 VAL CB C 13 34.5 0.2 . 1 . . . . A 31 VAL CB . 30660 1 370 . 1 . 1 31 31 VAL CG1 C 13 21.4 0.2 . 2 . . . . A 31 VAL CG1 . 30660 1 371 . 1 . 1 31 31 VAL CG2 C 13 20.9 0.2 . 2 . . . . A 31 VAL CG2 . 30660 1 372 . 1 . 1 31 31 VAL N N 15 123.3 0.2 . 1 . . . . A 31 VAL N . 30660 1 373 . 1 . 1 32 32 ARG H H 1 8.79 0.02 . 1 . . . . A 32 ARG H . 30660 1 374 . 1 . 1 32 32 ARG HA H 1 4.90 0.02 . 1 . . . . A 32 ARG HA . 30660 1 375 . 1 . 1 32 32 ARG HB2 H 1 1.68 0.02 . 2 . . . . A 32 ARG HB2 . 30660 1 376 . 1 . 1 32 32 ARG HB3 H 1 1.68 0.02 . 2 . . . . A 32 ARG HB3 . 30660 1 377 . 1 . 1 32 32 ARG HG2 H 1 1.55 0.02 . 2 . . . . A 32 ARG HG2 . 30660 1 378 . 1 . 1 32 32 ARG HG3 H 1 1.55 0.02 . 2 . . . . A 32 ARG HG3 . 30660 1 379 . 1 . 1 32 32 ARG C C 13 175.5 0.2 . 1 . . . . A 32 ARG C . 30660 1 380 . 1 . 1 32 32 ARG CA C 13 55.7 0.2 . 1 . . . . A 32 ARG CA . 30660 1 381 . 1 . 1 32 32 ARG CB C 13 32.3 0.2 . 1 . . . . A 32 ARG CB . 30660 1 382 . 1 . 1 32 32 ARG CG C 13 27.4 0.2 . 1 . . . . A 32 ARG CG . 30660 1 383 . 1 . 1 32 32 ARG CD C 13 43.2 0.2 . 1 . . . . A 32 ARG CD . 30660 1 384 . 1 . 1 32 32 ARG N N 15 124.2 0.2 . 1 . . . . A 32 ARG N . 30660 1 385 . 1 . 1 33 33 ARG H H 1 8.58 0.02 . 1 . . . . A 33 ARG H . 30660 1 386 . 1 . 1 33 33 ARG HA H 1 4.55 0.02 . 1 . . . . A 33 ARG HA . 30660 1 387 . 1 . 1 33 33 ARG C C 13 175.0 0.2 . 1 . . . . A 33 ARG C . 30660 1 388 . 1 . 1 33 33 ARG CA C 13 55.5 0.2 . 1 . . . . A 33 ARG CA . 30660 1 389 . 1 . 1 33 33 ARG CB C 13 32.4 0.2 . 1 . . . . A 33 ARG CB . 30660 1 390 . 1 . 1 33 33 ARG CG C 13 27.2 0.2 . 1 . . . . A 33 ARG CG . 30660 1 391 . 1 . 1 33 33 ARG CD C 13 43.3 0.2 . 1 . . . . A 33 ARG CD . 30660 1 392 . 1 . 1 33 33 ARG N N 15 122.4 0.2 . 1 . . . . A 33 ARG N . 30660 1 393 . 1 . 1 34 34 ARG H H 1 8.76 0.02 . 1 . . . . A 34 ARG H . 30660 1 394 . 1 . 1 34 34 ARG HA H 1 4.05 0.02 . 1 . . . . A 34 ARG HA . 30660 1 395 . 1 . 1 34 34 ARG HB2 H 1 1.76 0.02 . 2 . . . . A 34 ARG HB2 . 30660 1 396 . 1 . 1 34 34 ARG HB3 H 1 1.62 0.02 . 2 . . . . A 34 ARG HB3 . 30660 1 397 . 1 . 1 34 34 ARG HG2 H 1 1.47 0.02 . 2 . . . . A 34 ARG HG2 . 30660 1 398 . 1 . 1 34 34 ARG HG3 H 1 1.47 0.02 . 2 . . . . A 34 ARG HG3 . 30660 1 399 . 1 . 1 34 34 ARG C C 13 176.0 0.2 . 1 . . . . A 34 ARG C . 30660 1 400 . 1 . 1 34 34 ARG CA C 13 56.4 0.2 . 1 . . . . A 34 ARG CA . 30660 1 401 . 1 . 1 34 34 ARG CB C 13 30.8 0.2 . 1 . . . . A 34 ARG CB . 30660 1 402 . 1 . 1 34 34 ARG CG C 13 27.4 0.2 . 1 . . . . A 34 ARG CG . 30660 1 403 . 1 . 1 34 34 ARG CD C 13 43.2 0.2 . 1 . . . . A 34 ARG CD . 30660 1 404 . 1 . 1 34 34 ARG N N 15 125.4 0.2 . 1 . . . . A 34 ARG N . 30660 1 405 . 1 . 1 35 35 ILE H H 1 8.34 0.02 . 1 . . . . A 35 ILE H . 30660 1 406 . 1 . 1 35 35 ILE HA H 1 4.09 0.02 . 1 . . . . A 35 ILE HA . 30660 1 407 . 1 . 1 35 35 ILE HB H 1 1.79 0.02 . 1 . . . . A 35 ILE HB . 30660 1 408 . 1 . 1 35 35 ILE HG12 H 1 1.37 0.02 . 2 . . . . A 35 ILE HG12 . 30660 1 409 . 1 . 1 35 35 ILE HG13 H 1 1.04 0.02 . 2 . . . . A 35 ILE HG13 . 30660 1 410 . 1 . 1 35 35 ILE HG21 H 1 0.88 0.02 . 1 . . . . A 35 ILE HG21 . 30660 1 411 . 1 . 1 35 35 ILE HG22 H 1 0.88 0.02 . 1 . . . . A 35 ILE HG22 . 30660 1 412 . 1 . 1 35 35 ILE HG23 H 1 0.88 0.02 . 1 . . . . A 35 ILE HG23 . 30660 1 413 . 1 . 1 35 35 ILE HD11 H 1 0.82 0.02 . 1 . . . . A 35 ILE HD11 . 30660 1 414 . 1 . 1 35 35 ILE HD12 H 1 0.82 0.02 . 1 . . . . A 35 ILE HD12 . 30660 1 415 . 1 . 1 35 35 ILE HD13 H 1 0.82 0.02 . 1 . . . . A 35 ILE HD13 . 30660 1 416 . 1 . 1 35 35 ILE C C 13 175.0 0.2 . 1 . . . . A 35 ILE C . 30660 1 417 . 1 . 1 35 35 ILE CA C 13 61.8 0.2 . 1 . . . . A 35 ILE CA . 30660 1 418 . 1 . 1 35 35 ILE CB C 13 38.8 0.2 . 1 . . . . A 35 ILE CB . 30660 1 419 . 1 . 1 35 35 ILE CG1 C 13 27.5 0.2 . 1 . . . . A 35 ILE CG1 . 30660 1 420 . 1 . 1 35 35 ILE CG2 C 13 17.5 0.2 . 1 . . . . A 35 ILE CG2 . 30660 1 421 . 1 . 1 35 35 ILE CD1 C 13 13.2 0.2 . 1 . . . . A 35 ILE CD1 . 30660 1 422 . 1 . 1 35 35 ILE N N 15 123.7 0.2 . 1 . . . . A 35 ILE N . 30660 1 423 . 1 . 1 36 36 ARG H H 1 7.85 0.02 . 1 . . . . A 36 ARG H . 30660 1 424 . 1 . 1 36 36 ARG HA H 1 4.11 0.02 . 1 . . . . A 36 ARG HA . 30660 1 425 . 1 . 1 36 36 ARG HB2 H 1 1.82 0.02 . 2 . . . . A 36 ARG HB2 . 30660 1 426 . 1 . 1 36 36 ARG HB3 H 1 1.72 0.02 . 2 . . . . A 36 ARG HB3 . 30660 1 427 . 1 . 1 36 36 ARG HG2 H 1 1.57 0.02 . 2 . . . . A 36 ARG HG2 . 30660 1 428 . 1 . 1 36 36 ARG HG3 H 1 1.57 0.02 . 2 . . . . A 36 ARG HG3 . 30660 1 429 . 1 . 1 36 36 ARG CA C 13 57.4 0.2 . 1 . . . . A 36 ARG CA . 30660 1 430 . 1 . 1 36 36 ARG CB C 13 31.6 0.2 . 1 . . . . A 36 ARG CB . 30660 1 431 . 1 . 1 36 36 ARG N N 15 127.7 0.2 . 1 . . . . A 36 ARG N . 30660 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 30660 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID . _Spectral_peak_list.Chem_shift_reference_label . _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '3D 1H-13C NOESY aliphatic' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _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 'side chain to side chain NOEs were taken from the spectra in 100% D2O' _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 # Number of peaks 269 #FORMAT cyana3D #INAME 1 H #INAME 2 h #INAME 3 C #CYANAFORMAT HhC #TOLERANCE 0.02 0.02 0.25 1 3.711 4.741 50.916 1 U 1.82e+06 0 e 0 0 0 0 0 2 4.009 4.740 50.923 1 U 2.16e+06 0 e 0 0 0 0 0 3 3.713 4.005 50.919 1 U 5.39e+06 0 e 0 0 0 0 0 4 4.009 3.713 50.911 1 U 5.01e+06 0 e 0 0 0 0 0 5 4.009 2.021 50.945 1 U 9.21e+05 0 e 0 0 0 0 0 6 3.710 2.013 50.957 1 U 9.92e+05 0 e 0 0 0 0 0 7 3.708 1.771 50.919 1 U 7.99e+05 0 e 0 0 0 0 0 8 4.006 1.774 50.964 1 U 4.49e+05 0 e 0 0 0 0 0 9 5.140 4.906 50.915 1 U 1.42e+06 0 e 0 0 0 0 0 10 5.141 1.326 50.936 1 U 2.31e+06 0 e 0 0 0 0 0 11 4.739 4.009 53.696 1 U 2.25e+06 0 e 0 0 0 0 0 12 4.738 3.714 53.708 1 U 1.71e+06 0 e 0 0 0 0 0 13 4.740 1.757 53.699 1 U 1.64e+06 0 e 0 0 0 0 0 14 4.738 1.483 53.731 1 U 5.55e+05 0 e 0 0 0 0 0 15 4.442 1.686 53.634 1 U 6.36e+05 0 e 0 0 0 0 0 16 4.444 3.161 53.638 1 U 2.27e+05 0 e 0 0 0 0 0 17 4.374 1.587 54.913 1 U 1.27e+06 0 e 0 0 0 0 0 18 4.375 0.818 54.918 1 U 1.59e+06 0 e 0 0 0 0 0 19 4.339 2.946 54.927 1 U 1.14e+06 0 e 0 0 0 0 0 20 4.339 3.005 54.950 1 U 8.94e+05 0 e 0 0 0 0 0 21 4.275 2.307 55.303 1 U 8.19e+05 0 e 0 0 0 0 0 22 4.277 2.043 55.334 1 U 9.97e+05 0 e 0 0 0 0 0 23 4.276 1.956 55.295 1 U 5.89e+05 0 e 0 0 0 0 0 24 5.111 4.824 55.201 1 U 1.29e+06 0 e 0 0 0 0 0 25 5.107 2.841 55.201 1 U 9.56e+05 0 e 0 0 0 0 0 26 4.530 1.733 55.201 1 U 4.27e+05 0 e 0 0 0 0 0 27 3.879 1.448 56.724 1 U 1.32e+06 0 e 0 0 0 0 0 28 3.878 1.919 56.747 1 U 7.21e+05 0 e 0 0 0 0 0 29 3.879 2.092 56.723 1 U 1.46e+06 0 e 0 0 0 0 0 30 4.933 4.032 57.046 1 U 7.99e+05 0 e 0 0 0 0 0 31 4.932 2.889 57.066 1 U 1.86e+06 0 e 0 0 0 0 0 32 4.935 6.982 57.076 1 U 3.62e+05 0 e 0 0 0 0 0 33 5.089 2.616 57.435 1 U 5.8e+05 0 e 0 0 0 0 0 34 5.098 2.973 57.438 1 U 1.36e+06 0 e 0 0 0 0 0 35 5.097 7.001 57.432 1 U 5.73e+05 0 e 0 0 0 0 0 36 5.100 4.742 57.451 1 U 1.24e+06 0 e 0 0 0 0 0 37 4.071 1.795 57.740 1 U 1.51e+06 0 e 0 0 0 0 0 38 4.074 1.446 57.778 1 U 4.55e+05 0 e 0 0 0 0 0 39 4.112 2.831 57.893 1 U 2.81e+06 0 e 0 0 0 0 0 40 4.114 2.673 57.913 1 U 2.39e+06 0 e 0 0 0 0 0 41 4.190 2.369 57.896 1 U 1.43e+06 0 e 0 0 0 0 0 42 4.189 2.229 57.890 1 U 3.97e+06 0 e 0 0 0 0 0 43 4.535 3.841 57.795 1 U 1.39e+06 0 e 0 0 0 0 0 44 4.712 3.048 57.564 1 U 2.13e+06 0 e 0 0 0 0 0 45 4.082 1.839 58.575 1 U 1.98e+06 0 e 0 0 0 0 0 46 4.078 1.461 58.528 1 U 3.43e+05 0 e 0 0 0 0 0 47 4.370 3.905 59.173 1 U 3.08e+06 0 e 0 0 0 0 0 48 4.081 0.812 60.358 1 U 7.27e+05 0 e 0 0 0 0 0 49 4.076 1.098 60.403 1 U 3.47e+05 0 e 0 0 0 0 0 50 4.530 0.981 60.945 1 U 2.27e+06 0 e 0 0 0 0 0 51 4.529 2.122 60.956 1 U 1.24e+06 0 e 0 0 0 0 0 52 4.266 0.882 61.238 1 U 8.82e+05 0 e 0 0 0 0 0 53 4.266 1.988 61.225 1 U 9.98e+05 0 e 0 0 0 0 0 54 4.200 1.893 61.347 1 U 6.5e+05 0 e 0 0 0 0 0 55 4.202 0.921 61.331 1 U 1.18e+06 0 e 0 0 0 0 0 56 4.166 0.860 61.421 1 U 2.02e+06 0 e 0 0 0 0 0 57 4.173 1.931 61.448 1 U 6.58e+05 0 e 0 0 0 0 0 58 4.079 1.779 61.738 1 U 4.61e+05 0 e 0 0 0 0 0 59 4.080 1.022 61.711 1 U 3.95e+05 0 e 0 0 0 0 0 60 4.078 0.865 61.713 1 U 6.43e+05 0 e 0 0 0 0 0 61 4.731 5.099 62.111 1 U 1.18e+06 0 e 0 0 0 0 0 62 4.730 6.993 62.035 1 U 3.94e+05 0 e 0 0 0 0 0 63 4.730 2.118 62.081 1 U 1.25e+06 0 e 0 0 0 0 0 64 4.731 1.777 62.127 1 U 5.38e+05 0 e 0 0 0 0 0 65 3.859 4.531 63.738 1 U 1.12e+06 0 e 0 0 0 0 0 66 3.800 4.531 63.731 1 U 1.15e+06 0 e 0 0 0 0 0 67 3.913 4.371 63.317 1 U 2.2e+06 0 e 0 0 0 0 0 68 3.888 4.380 63.300 1 U 1.68e+06 0 e 0 0 0 0 0 69 3.820 4.826 66.246 1 U 2.05e+06 0 e 0 0 0 0 0 70 4.116 4.824 66.224 1 U 2.42e+06 0 e 0 0 0 0 0 71 3.819 4.117 66.229 1 U 1.5e+07 0 e 0 0 0 0 0 72 4.116 3.815 66.219 1 U 1.29e+07 0 e 0 0 0 0 0 73 4.830 3.834 56.227 1 U 3.45e+06 0 e 0 0 0 0 0 74 4.826 4.121 56.233 1 U 2.32e+06 0 e 0 0 0 0 0 75 4.850 3.243 54.021 1 U 1.94e+06 0 e 0 0 0 0 0 76 4.851 2.960 53.982 1 U 2.03e+06 0 e 0 0 0 0 0 77 4.690 1.622 54.558 1 U 5.32e+05 0 e 0 0 0 0 0 78 4.693 1.845 54.519 1 U 4.08e+05 0 e 0 0 0 0 0 79 4.693 3.198 54.519 1 U 3.96e+05 0 e 0 0 0 0 0 80 2.955 4.849 45.712 1 U 1.77e+06 0 e 0 0 0 0 0 81 3.238 4.849 45.700 1 U 1.62e+06 0 e 0 0 0 0 0 82 3.239 2.955 45.696 1 U 6.36e+06 0 e 0 0 0 0 0 83 2.958 3.243 45.711 1 U 7.12e+06 0 e 0 0 0 0 0 84 2.963 2.223 45.731 1 U 6.57e+05 0 e 0 0 0 0 0 85 3.253 2.223 45.705 1 U 7.6e+05 0 e 0 0 0 0 0 86 3.859 3.961 45.284 1 U 1.12e+07 0 e 0 0 0 0 0 87 3.959 3.857 45.283 1 U 1.15e+07 0 e 0 0 0 0 0 88 2.973 7.004 42.581 1 U 1.13e+06 0 e 0 0 0 0 0 89 2.610 7.004 42.537 1 U 1.19e+06 0 e 0 0 0 0 0 90 2.613 5.097 42.584 1 U 4.86e+05 0 e 0 0 0 0 0 91 2.971 5.090 42.544 1 U 8.49e+05 0 e 0 0 0 0 0 92 2.972 2.607 42.574 1 U 6.27e+06 0 e 0 0 0 0 0 93 2.609 2.972 42.574 1 U 6.55e+06 0 e 0 0 0 0 0 94 1.667 4.384 42.431 1 U 4.69e+05 0 e 0 0 0 0 0 95 1.585 0.884 42.450 1 U 2.77e+05 0 e 0 0 0 0 0 96 1.663 0.891 42.450 1 U 2.19e+05 0 e 0 0 0 0 0 97 1.583 4.380 42.450 1 U 1.71e+05 0 e 0 0 0 0 0 98 3.044 7.221 39.633 1 U 6.73e+05 0 e 0 0 0 0 0 99 3.045 4.707 39.626 1 U 2.09e+06 0 e 0 0 0 0 0 100 1.708 1.439 38.946 1 U 5.7e+05 0 e 0 0 0 0 0 101 1.711 0.817 38.906 1 U 3.97e+05 0 e 0 0 0 0 0 102 1.433 0.825 27.194 1 U 1.1e+06 0 e 0 0 0 0 0 103 1.432 1.112 27.214 1 U 4.52e+06 0 e 0 0 0 0 0 104 1.113 0.821 27.186 1 U 1.28e+06 0 e 0 0 0 0 0 105 1.114 1.428 27.203 1 U 4.12e+06 0 e 0 0 0 0 0 106 1.112 1.696 27.157 1 U 3.59e+05 0 e 0 0 0 0 0 107 0.902 1.172 13.430 1 U 3.77e+06 0 e 0 0 0 0 0 108 0.902 1.507 13.424 1 U 1.4e+06 0 e 0 0 0 0 0 109 0.902 1.886 13.406 1 U 9.2e+05 0 e 0 0 0 0 0 110 0.825 1.188 12.942 1 U 2.31e+06 0 e 0 0 0 0 0 111 0.823 1.977 12.925 1 U 7.29e+05 0 e 0 0 0 0 0 112 0.807 1.365 13.057 1 U 1.91e+06 0 e 0 0 0 0 0 113 0.804 1.025 13.062 1 U 5.29e+06 0 e 0 0 0 0 0 114 0.806 1.795 13.048 1 U 8.78e+05 0 e 0 0 0 0 0 115 0.809 4.075 17.156 1 U 9.18e+05 0 e 0 0 0 0 0 116 2.308 4.275 33.717 1 U 7.41e+05 0 e 0 0 0 0 0 117 2.310 2.043 33.705 1 U 7.48e+06 0 e 0 0 0 0 0 118 2.308 1.971 33.700 1 U 2.2e+06 0 e 0 0 0 0 0 119 2.045 1.942 29.498 1 U 2.02e+07 0 e 0 0 0 0 0 120 1.943 2.039 29.495 1 U 2.27e+07 0 e 0 0 0 0 0 121 1.942 2.303 29.487 1 U 4.79e+06 0 e 0 0 0 0 0 122 2.041 2.304 29.514 1 U 4.13e+06 0 e 0 0 0 0 0 123 2.037 4.273 29.457 1 U 4.61e+05 0 e 0 0 0 0 0 124 1.944 4.276 29.484 1 U 6.58e+05 0 e 0 0 0 0 0 125 0.817 4.378 23.119 1 U 1.27e+06 0 e 0 0 0 0 0 126 0.817 1.583 23.134 1 U 1.19e+06 0 e 0 0 0 0 0 127 1.760 4.744 33.550 1 U 7.39e+05 0 e 0 0 0 0 0 128 1.753 2.880 33.594 1 U 2.16e+05 0 e 0 0 0 0 0 129 1.759 1.505 33.594 1 U 2.94e+06 0 e 0 0 0 0 0 130 2.119 4.735 32.449 1 U 7.6e+05 0 e 0 0 0 0 0 131 1.783 4.728 32.406 1 U 4.14e+05 0 e 0 0 0 0 0 132 2.116 3.987 32.439 1 U 3.42e+05 0 e 0 0 0 0 0 133 1.783 3.988 32.406 1 U 2.15e+05 0 e 0 0 0 0 0 134 1.781 2.148 32.406 1 U 1.7e+06 0 e 0 0 0 0 0 135 1.779 2.015 32.406 1 U 2.68e+06 0 e 0 0 0 0 0 136 2.114 2.015 32.406 1 U 1.97e+06 0 e 0 0 0 0 0 137 2.115 1.778 32.406 1 U 3.14e+06 0 e 0 0 0 0 0 138 2.024 4.733 27.352 1 U 4.47e+05 0 e 0 0 0 0 0 139 2.016 3.988 27.397 1 U 6.83e+05 0 e 0 0 0 0 0 140 2.016 3.715 27.397 1 U 7.48e+05 0 e 0 0 0 0 0 141 2.014 1.786 27.397 1 U 1.74e+06 0 e 0 0 0 0 0 142 1.983 4.268 39.397 1 U 8.35e+05 0 e 0 0 0 0 0 143 1.987 1.375 39.444 1 U 7.11e+05 0 e 0 0 0 0 0 144 1.984 0.880 39.422 1 U 9.57e+05 0 e 0 0 0 0 0 145 1.366 1.029 3.503 1 U 3.38e+06 0 e 0 0 0 0 0 146 1.215 0.856 27.210 1 U 8.89e+05 0 e 0 0 0 0 0 147 1.367 0.840 27.191 1 U 1.14e+06 0 e 0 0 0 0 0 148 1.365 1.209 27.191 1 U 6.29e+06 0 e 0 0 0 0 0 149 1.213 1.368 27.202 1 U 6.12e+06 0 e 0 0 0 0 0 150 1.206 1.971 27.191 1 U 3.02e+05 0 e 0 0 0 0 0 151 1.367 1.971 27.191 1 U 3.74e+05 0 e 0 0 0 0 0 152 0.890 4.263 17.632 1 U 1.34e+06 0 e 0 0 0 0 0 153 0.887 1.980 17.631 1 U 1.78e+06 0 e 0 0 0 0 0 154 2.828 4.112 40.384 1 U 1.97e+06 0 e 0 0 0 0 0 155 2.659 4.112 40.370 1 U 1.27e+06 0 e 0 0 0 0 0 156 2.830 2.676 40.371 1 U 1.5e+07 0 e 0 0 0 0 0 157 2.661 2.835 40.394 1 U 1.09e+07 0 e 0 0 0 0 0 158 2.818 4.828 40.356 1 U 9.27e+05 0 e 0 0 0 0 0 159 2.644 4.828 40.383 1 U 9.58e+05 0 e 0 0 0 0 0 160 2.642 3.234 40.394 1 U 3.14e+05 0 e 0 0 0 0 0 161 2.820 3.227 40.394 1 U 3.43e+05 0 e 0 0 0 0 0 162 2.889 6.986 40.766 1 U 1.64e+06 0 e 0 0 0 0 0 163 2.891 4.932 40.761 1 U 1.32e+06 0 e 0 0 0 0 0 164 2.889 1.720 40.768 1 U 3.21e+05 0 e 0 0 0 0 0 165 1.832 4.074 31.926 1 U 1.19e+06 0 e 0 0 0 0 0 166 1.831 1.468 31.900 1 U 1.08e+06 0 e 0 0 0 0 0 167 1.698 4.074 28.886 1 U 3.56e+05 0 e 0 0 0 0 0 168 1.696 3.005 28.904 1 U 9.11e+05 0 e 0 0 0 0 0 169 1.694 1.468 28.904 1 U 1.03e+07 0 e 0 0 0 0 0 170 1.459 4.079 24.681 1 U 3.48e+05 0 e 0 0 0 0 0 171 1.458 2.976 24.679 1 U 4.28e+05 0 e 0 0 0 0 0 172 1.456 1.697 24.679 1 U 7.79e+06 0 e 0 0 0 0 0 173 2.250 4.191 37.858 1 U 1.14e+06 0 e 0 0 0 0 0 174 2.372 4.191 37.863 1 U 1.2e+06 0 e 0 0 0 0 0 175 2.373 2.241 37.868 1 U 1.78e+07 0 e 0 0 0 0 0 176 2.254 2.373 37.865 1 U 1.37e+07 0 e 0 0 0 0 0 177 2.226 4.189 30.541 1 U 1.55e+06 0 e 0 0 0 0 0 178 2.223 3.249 30.585 1 U 6.75e+05 0 e 0 0 0 0 0 179 2.226 2.949 30.552 1 U 3.99e+05 0 e 0 0 0 0 0 180 2.223 2.359 30.538 1 U 5.06e+06 0 e 0 0 0 0 0 181 2.221 4.853 30.585 1 U 2.9e+05 0 e 0 0 0 0 0 182 3.082 1.327 38.037 1 U 9.21e+05 0 e 0 0 0 0 0 183 2.718 1.327 38.000 1 U 6.8e+05 0 e 0 0 0 0 0 184 2.712 3.091 38.031 1 U 5.87e+06 0 e 0 0 0 0 0 185 3.088 2.710 38.043 1 U 5.82e+06 0 e 0 0 0 0 0 186 3.091 4.801 38.000 1 U 8.38e+05 0 e 0 0 0 0 0 187 2.714 4.816 38.000 1 U 5.12e+05 0 e 0 0 0 0 0 188 4.816 3.085 53.402 1 U 9.92e+05 0 e 0 0 0 0 0 189 4.830 2.718 53.407 1 U 8.38e+05 0 e 0 0 0 0 0 190 1.893 4.200 38.774 1 U 6.02e+05 0 e 0 0 0 0 0 191 1.894 1.515 38.816 1 U 5.34e+05 0 e 0 0 0 0 0 192 1.893 0.906 38.759 1 U 1.54e+06 0 e 0 0 0 0 0 193 1.512 0.904 27.467 1 U 1.26e+06 0 e 0 0 0 0 0 194 1.512 1.174 27.463 1 U 3.71e+06 0 e 0 0 0 0 0 195 1.173 0.891 27.491 1 U 1.88e+06 0 e 0 0 0 0 0 196 1.173 1.512 27.491 1 U 3.15e+06 0 e 0 0 0 0 0 197 1.173 1.897 27.491 1 U 2.51e+05 0 e 0 0 0 0 0 198 1.175 4.195 27.491 1 U 2.1e+05 0 e 0 0 0 0 0 199 1.506 1.889 27.491 1 U 5.68e+05 0 e 0 0 0 0 0 200 1.508 2.843 27.491 1 U 3.89e+05 0 e 0 0 0 0 0 201 0.914 4.198 17.715 1 U 1.75e+06 0 e 0 0 0 0 0 202 0.913 1.892 17.729 1 U 2.02e+06 0 e 0 0 0 0 0 203 0.913 1.187 17.691 1 U 2.68e+06 0 e 0 0 0 0 0 204 1.944 2.895 33.708 1 U 4.82e+05 0 e 0 0 0 0 0 205 1.940 4.151 33.694 1 U 2.97e+05 0 e 0 0 0 0 0 206 1.949 2.311 33.714 1 U 1.5e+06 0 e 0 0 0 0 0 207 1.945 0.847 33.694 1 U 1.16e+06 0 e 0 0 0 0 0 208 0.880 4.161 21.341 1 U 1.4e+06 0 e 0 0 0 0 0 209 0.882 6.994 21.392 1 U 5.08e+05 0 e 0 0 0 0 0 210 0.884 6.779 21.358 1 U 3.6e+05 0 e 0 0 0 0 0 211 0.883 2.872 21.385 1 U 3.04e+05 0 e 0 0 0 0 0 212 0.881 1.934 21.385 1 U 1.49e+06 0 e 0 0 0 0 0 213 1.820 4.074 32.012 1 U 1.07e+06 0 e 0 0 0 0 0 214 1.822 1.467 32.057 1 U 1.31e+06 0 e 0 0 0 0 0 215 3.011 4.341 37.349 1 U 7.19e+05 0 e 0 0 0 0 0 216 2.936 4.328 37.306 1 U 4.06e+05 0 e 0 0 0 0 0 217 1.800 1.539 31.580 1 U 1.14e+06 0 e 0 0 0 0 0 218 1.707 1.571 31.600 1 U 1e+06 0 e 0 0 0 0 0 219 1.713 1.815 31.600 1 U 4.58e+06 0 e 0 0 0 0 0 220 1.803 1.719 31.600 1 U 4.74e+06 0 e 0 0 0 0 0 221 1.325 5.136 21.836 1 U 2.87e+06 0 e 0 0 0 0 0 222 1.328 4.912 21.791 1 U 5.93e+05 0 e 0 0 0 0 0 223 1.328 6.775 21.791 1 U 3.39e+05 0 e 0 0 0 0 0 224 1.326 3.095 21.824 1 U 2e+06 0 e 0 0 0 0 0 225 1.326 2.850 21.792 1 U 1.05e+06 0 e 0 0 0 0 0 226 1.326 2.711 21.820 1 U 1.41e+06 0 e 0 0 0 0 0 227 1.678 1.520 33.600 1 U 1.1e+06 0 e 0 0 0 0 0 228 1.521 3.173 26.705 1 U 7.53e+05 0 e 0 0 0 0 0 229 1.522 1.682 26.685 1 U 2.37e+06 0 e 0 0 0 0 0 230 1.836 1.618 32.686 1 U 1.87e+06 0 e 0 0 0 0 0 231 1.835 1.446 32.694 1 U 4.9e+05 0 e 0 0 0 0 0 232 1.613 1.453 32.694 1 U 3.32e+05 0 e 0 0 0 0 0 233 1.609 1.852 32.694 1 U 1.64e+06 0 e 0 0 0 0 0 234 2.096 1.448 30.082 1 U 7.24e+05 0 e 0 0 0 0 0 235 1.916 1.449 30.066 1 U 6.92e+05 0 e 0 0 0 0 0 236 1.916 2.094 30.103 1 U 4.4e+06 0 e 0 0 0 0 0 237 2.096 1.915 30.099 1 U 5.09e+06 0 e 0 0 0 0 0 238 2.095 3.879 30.097 1 U 7.9e+05 0 e 0 0 0 0 0 239 1.915 3.876 30.063 1 U 5.99e+05 0 e 0 0 0 0 0 240 1.453 3.878 25.285 1 U 6.7e+05 0 e 0 0 0 0 0 241 1.454 2.084 25.297 1 U 6.69e+05 0 e 0 0 0 0 0 242 1.453 1.906 25.276 1 U 8.66e+05 0 e 0 0 0 0 0 243 1.450 1.724 25.253 1 U 2.59e+06 0 e 0 0 0 0 0 244 3.012 1.720 41.886 1 U 1.51e+06 0 e 0 0 0 0 0 245 3.003 1.458 41.893 1 U 6.27e+05 0 e 0 0 0 0 0 246 2.898 5.119 39.582 1 U 4.79e+05 0 e 0 0 0 0 0 247 2.836 5.110 39.562 1 U 5.44e+05 0 e 0 0 0 0 0 248 2.126 0.980 34.530 1 U 2.32e+06 0 e 0 0 0 0 0 249 2.127 4.536 34.541 1 U 8.3e+05 0 e 0 0 0 0 0 250 0.995 4.535 21.416 1 U 1.32e+06 0 e 0 0 0 0 0 251 0.994 2.122 21.418 1 U 2.4e+06 0 e 0 0 0 0 0 252 0.970 4.535 20.948 1 U 9.29e+05 0 e 0 0 0 0 0 253 0.969 2.120 20.972 1 U 2.06e+06 0 e 0 0 0 0 0 254 0.968 3.183 20.985 1 U 6.02e+05 0 e 0 0 0 0 0 255 0.970 1.623 20.985 1 U 1.26e+06 0 e 0 0 0 0 0 256 0.966 1.837 20.985 1 U 7.77e+05 0 e 0 0 0 0 0 257 1.681 1.557 32.300 1 U 1.66e+06 0 e 0 0 0 0 0 258 1.747 1.448 30.777 1 U 7.64e+05 0 e 0 0 0 0 0 259 1.605 1.468 30.791 1 U 6.83e+05 0 e 0 0 0 0 0 260 1.614 1.750 30.755 1 U 2.08e+06 0 e 0 0 0 0 0 261 1.749 1.611 30.750 1 U 2.51e+06 0 e 0 0 0 0 0 262 1.780 4.074 38.756 1 U 4.25e+05 0 e 0 0 0 0 0 263 1.785 1.373 38.806 1 U 4.2e+05 0 e 0 0 0 0 0 264 1.787 0.877 38.800 1 U 5.74e+05 0 e 0 0 0 0 0 265 0.876 4.079 17.564 1 U 1.14e+06 0 e 0 0 0 0 0 266 0.877 1.783 17.581 1 U 1.44e+06 0 e 0 0 0 0 0 267 1.034 0.810 27.506 1 U 1.71e+06 0 e 0 0 0 0 0 268 1.033 1.367 27.504 1 U 3.16e+06 0 e 0 0 0 0 0 269 1.369 0.825 27.491 1 U 1.49e+06 0 e 0 0 0 0 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-aliphatic . . 6000 Hz . . . 4.85 . . 30660 1 2 . . H 1 H-aliphatic . . 6000 Hz . . . 4.85 . . 30660 1 3 . . C 13 C-aliphatic . folded 3610 Hz . . . 43 . . 30660 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 30660 _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 . _Spectral_peak_list.Chem_shift_reference_label . _Spectral_peak_list.Experiment_ID 10 _Spectral_peak_list.Experiment_name '3D 1H-13C NOESY aliphatic' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _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 'The amide to side chain NOEs were taken from this spectra in 97% water.' _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 # Number of peaks 37 #FORMAT cyana3D #INAME 1 h #INAME 2 C #INAME 3 H #CYANAFORMAT hCH #TOLERANCE 0.02 0.2 0.02 1 7.953 45.374 3.871 1 U 5.29e+04 0 e 0 0 0 0 0 2 7.949 45.287 3.984 1 U 4.58e+04 0 e 0 0 0 0 0 7 8.444 60.496 4.089 1 U 7.76e+04 0 e 0 0 0 0 0 17 8.452 55.421 4.287 1 U 1.73e+05 0 e 0 0 0 0 0 24 8.445 29.559 2.054 1 U 3.28e+04 0 e 0 0 0 0 0 25 8.448 29.563 1.959 1 U 3.96e+04 0 e 0 0 0 0 0 28 8.472 33.697 2.325 1 U 3.42e+04 0 e 0 0 0 0 0 32 8.365 55.063 4.380 1 U 9.51e+04 0 e 0 0 0 0 0 40 8.460 57.891 4.541 1 U 9.7e+04 0 e 0 0 0 0 0 44 8.324 63.900 3.875 1 U 3.86e+04 0 e 0 0 0 0 0 45 8.322 63.883 3.818 1 U 4.06e+04 0 e 0 0 0 0 0 46 8.467 63.734 3.812 1 U 3.81e+04 0 e 0 0 0 0 0 47 8.468 63.739 3.873 1 U 3.74e+04 0 e 0 0 0 0 0 48 8.486 33.697 1.767 1 U 1.78e+04 0 e 0 0 0 0 0 87 8.939 66.297 4.136 1 U 5.59e+04 0 e 0 0 0 0 0 88 8.937 66.254 3.825 1 U 2.87e+04 0 e 0 0 0 0 0 97 8.908 40.382 2.683 1 U 2.83e+04 0 e 0 0 0 0 0 111 7.492 37.868 2.255 1 U 2.34e+04 0 e 0 0 0 0 0 118 8.049 59.392 4.384 1 U 1.12e+05 0 e 0 0 0 0 0 119 8.210 59.319 4.379 1 U 4.76e+04 0 e 0 0 0 0 0 121 8.217 63.319 3.930 1 U 3.61e+04 0 e 0 0 0 0 0 124 8.025 38.753 1.900 1 U 1.88e+04 0 e 0 0 0 0 0 125 8.125 61.428 4.206 1 U 4.51e+04 0 e 0 0 0 0 0 129 8.563 61.419 4.170 1 U 8.4e+04 0 e 0 0 0 0 0 141 8.148 20.818 0.838 1 U 2.61e+04 0 e 0 0 0 0 0 145 8.045 40.774 2.894 1 U 3.42e+04 0 e 0 0 0 0 0 146 8.769 40.751 2.893 1 U 2.35e+04 0 e 0 0 0 0 0 155 8.628 51.100 5.136 1 U 5.89e+04 0 e 0 0 0 0 0 156 8.630 21.830 1.329 1 U 1.19e+05 0 e 0 0 0 0 0 157 9.457 21.888 1.326 1 U 2.59e+04 0 e 0 0 0 0 0 167 9.489 56.794 3.889 1 U 5e+04 0 e 0 0 0 0 0 180 7.768 42.510 2.622 1 U 1.8e+04 0 e 0 0 0 0 0 183 8.866 39.500 2.832 1 U 1.94e+04 0 e 0 0 0 0 0 184 8.877 39.484 2.913 1 U 2.05e+04 0 e 0 0 0 0 0 187 8.809 61.048 4.529 1 U 1e+05 0 e 0 0 0 0 0 188 9.411 61.107 4.529 1 U 7.96e+04 0 e 0 0 0 0 0 191 8.811 34.446 2.134 1 U 1.82e+04 0 e 0 0 0 0 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-aliphatic . . 7949 Hz . . . 4.85 . . 30660 2 2 . . C 13 C-aliphatic . . 4529 Hz . . . 43 . . 30660 2 3 . . H 1 H-aliphatic . folded 7945 Hz . . . 4.85 . . 30660 2 stop_ save_ save_spectral_peak_list_3 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_3 _Spectral_peak_list.Entry_ID 30660 _Spectral_peak_list.ID 3 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID . _Spectral_peak_list.Chem_shift_reference_label . _Spectral_peak_list.Experiment_ID 9 _Spectral_peak_list.Experiment_name '3D 1H-15N NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _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 3 # Number of peaks 209 #FORMAT cyana3D #INAME 1 H #INAME 2 h #INAME 3 N #CYANAFORMAT HhN #TOLERANCE 0.02 0.02 0.2 1 8.670 4.072 120.165 1 U 2.01e+05 0 e 0 0 0 0 0 2 8.670 3.065 120.200 1 U 1.61e+05 0 e 0 0 0 0 0 3 8.206 4.737 124.601 1 U 1.23e+06 0 e 0 0 0 0 0 4 8.211 4.122 124.542 1 U 1.66e+05 0 e 0 0 0 0 0 5 8.202 3.069 124.616 1 U 2.47e+05 0 e 0 0 0 0 0 6 8.209 1.737 124.580 1 U 5.33e+05 0 e 0 0 0 0 0 7 8.205 1.450 124.605 1 U 1.87e+05 0 e 0 0 0 0 0 8 8.211 1.129 124.551 1 U 8.83e+04 0 e 0 0 0 0 0 9 8.209 0.815 124.551 1 U 8.74e+04 0 e 0 0 0 0 0 10 8.458 4.105 125.338 1 U 2.61e+06 0 e 0 0 0 0 0 11 8.458 4.308 125.400 1 U 2.08e+06 0 e 0 0 0 0 0 12 8.458 2.331 125.336 1 U 3.31e+05 0 e 0 0 0 0 0 13 8.459 2.065 125.340 1 U 8.08e+05 0 e 0 0 0 0 0 14 8.459 1.961 125.337 1 U 8.43e+05 0 e 0 0 0 0 0 15 8.461 1.658 125.293 1 U 1.29e+06 0 e 0 0 0 0 0 16 8.459 0.831 125.344 1 U 4.65e+05 0 e 0 0 0 0 0 17 8.338 4.555 116.565 1 U 5.49e+05 0 e 0 0 0 0 0 18 8.340 4.396 116.551 1 U 1.9e+06 0 e 0 0 0 0 0 19 8.340 3.839 116.545 1 U 6.89e+05 0 e 0 0 0 0 0 20 8.342 1.612 116.562 1 U 4.27e+05 0 e 0 0 0 0 0 21 8.459 4.760 124.300 1 U 2.11e+05 0 e 0 0 0 0 0 22 8.466 4.556 124.290 1 U 1.05e+06 0 e 0 0 0 0 0 23 8.467 3.853 124.305 1 U 2.14e+05 0 e 0 0 0 0 0 24 8.464 1.775 124.272 1 U 8.45e+05 0 e 0 0 0 0 0 25 8.462 1.503 124.282 1 U 1.78e+05 0 e 0 0 0 0 0 26 8.057 5.106 115.760 1 U 3.31e+05 0 e 0 0 0 0 0 27 8.058 4.742 115.757 1 U 1.7e+06 0 e 0 0 0 0 0 28 8.059 3.895 115.763 1 U 2.17e+05 0 e 0 0 0 0 0 29 8.055 3.259 115.706 1 U 1.3e+05 0 e 0 0 0 0 0 30 8.056 2.979 115.776 1 U 3.13e+05 0 e 0 0 0 0 0 31 8.056 2.152 115.773 1 U 1.96e+05 0 e 0 0 0 0 0 32 8.058 1.802 115.729 1 U 3.06e+05 0 e 0 0 0 0 0 33 9.260 8.237 116.867 1 U 1.91e+06 0 e 0 0 0 0 0 34 9.260 4.864 116.859 1 U 1.13e+06 0 e 0 0 0 0 0 35 9.256 4.286 116.839 1 U 2.42e+05 0 e 0 0 0 0 0 36 9.261 3.260 116.872 1 U 5.16e+05 0 e 0 0 0 0 0 37 9.258 2.971 116.790 1 U 1.25e+05 0 e 0 0 0 0 0 38 9.260 2.253 116.839 1 U 2.04e+05 0 e 0 0 0 0 0 39 9.258 2.005 116.851 1 U 5.08e+05 0 e 0 0 0 0 0 40 9.256 1.392 116.860 1 U 1.92e+05 0 e 0 0 0 0 0 41 9.256 1.231 116.849 1 U 4.75e+05 0 e 0 0 0 0 0 42 9.258 0.909 116.855 1 U 2.28e+05 0 e 0 0 0 0 0 43 8.231 9.264 116.385 1 U 2.1e+06 0 e 0 0 0 0 0 44 8.229 4.288 116.415 1 U 1.26e+05 0 e 0 0 0 0 0 45 8.229 4.156 116.391 1 U 1.57e+05 0 e 0 0 0 0 0 46 8.232 3.847 116.327 1 U 1.89e+05 0 e 0 0 0 0 0 47 8.231 3.259 116.389 1 U 6.09e+05 0 e 0 0 0 0 0 48 8.233 2.231 116.380 1 U 2.51e+05 0 e 0 0 0 0 0 49 8.232 2.009 116.379 1 U 3.79e+05 0 e 0 0 0 0 0 50 8.226 0.904 116.378 1 U 1.24e+05 0 e 0 0 0 0 0 51 8.228 1.226 116.377 1 U 9.25e+04 0 e 0 0 0 0 0 52 8.229 1.394 116.382 1 U 9.4e+04 0 e 0 0 0 0 0 53 8.243 2.409 116.395 1 U 8.53e+04 0 e 0 0 0 0 0 54 8.233 2.978 116.398 1 U 9.27e+04 0 e 0 0 0 0 0 55 8.922 8.172 121.687 1 U 5.41e+05 0 e 0 0 0 0 0 56 8.923 4.847 121.701 1 U 1.48e+06 0 e 0 0 0 0 0 57 8.922 4.143 121.689 1 U 1.43e+06 0 e 0 0 0 0 0 58 8.922 3.845 121.687 1 U 2.35e+05 0 e 0 0 0 0 0 59 8.922 2.854 121.721 1 U 4.29e+05 0 e 0 0 0 0 0 60 8.922 2.711 121.703 1 U 8.94e+05 0 e 0 0 0 0 0 61 8.168 8.923 118.009 1 U 3.09e+05 0 e 0 0 0 0 0 62 8.169 7.526 118.030 1 U 3.82e+05 0 e 0 0 0 0 0 63 8.168 4.120 118.043 1 U 6.71e+05 0 e 0 0 0 0 0 64 8.167 2.707 118.045 1 U 2.85e+05 0 e 0 0 0 0 0 65 8.168 1.857 118.037 1 U 1.1e+06 0 e 0 0 0 0 0 66 8.169 1.479 118.041 1 U 2.88e+05 0 e 0 0 0 0 0 67 8.169 2.858 118.018 1 U 1.11e+05 0 e 0 0 0 0 0 68 7.522 8.175 116.418 1 U 6.63e+05 0 e 0 0 0 0 0 69 7.519 4.205 116.413 1 U 5.53e+05 0 e 0 0 0 0 0 70 7.518 4.110 116.416 1 U 3.23e+05 0 e 0 0 0 0 0 71 7.524 2.397 116.423 1 U 3.01e+05 0 e 0 0 0 0 0 72 7.520 2.244 116.416 1 U 1.86e+06 0 e 0 0 0 0 0 73 7.520 1.858 116.414 1 U 4.61e+05 0 e 0 0 0 0 0 74 7.605 8.209 116.253 1 U 3.63e+05 0 e 0 0 0 0 0 75 7.604 4.214 116.267 1 U 1.77e+05 0 e 0 0 0 0 0 76 7.605 4.119 116.276 1 U 2.02e+05 0 e 0 0 0 0 0 77 7.603 3.101 116.248 1 U 2.02e+05 0 e 0 0 0 0 0 78 7.604 2.735 116.251 1 U 9.74e+05 0 e 0 0 0 0 0 79 7.602 2.235 116.281 1 U 2.21e+05 0 e 0 0 0 0 0 80 8.203 7.612 117.804 1 U 2.61e+05 0 e 0 0 0 0 0 81 8.201 4.396 117.862 1 U 3.15e+05 0 e 0 0 0 0 0 82 8.204 3.928 117.819 1 U 5.28e+05 0 e 0 0 0 0 0 83 8.201 3.088 117.810 1 U 1.05e+05 0 e 0 0 0 0 0 84 8.031 4.398 120.275 1 U 8.34e+05 0 e 0 0 0 0 0 85 8.032 4.217 120.270 1 U 1.5e+05 0 e 0 0 0 0 0 86 8.035 3.928 120.270 1 U 2.19e+05 0 e 0 0 0 0 0 87 8.034 1.914 120.275 1 U 4.47e+05 0 e 0 0 0 0 0 88 8.029 1.529 120.211 1 U 1.65e+05 0 e 0 0 0 0 0 89 8.032 1.201 120.303 1 U 1.94e+05 0 e 0 0 0 0 0 90 8.028 0.928 120.243 1 U 1.93e+05 0 e 0 0 0 0 0 91 8.137 4.218 124.049 1 U 1.26e+06 0 e 0 0 0 0 0 92 8.134 1.961 124.050 1 U 6.19e+05 0 e 0 0 0 0 0 93 8.138 0.863 124.053 1 U 4.45e+05 0 e 0 0 0 0 0 94 8.558 4.186 124.816 1 U 1.29e+06 0 e 0 0 0 0 0 95 8.558 4.084 124.816 1 U 3.97e+05 0 e 0 0 0 0 0 96 8.559 1.962 124.836 1 U 1.68e+05 0 e 0 0 0 0 0 97 8.558 1.816 124.808 1 U 8.84e+05 0 e 0 0 0 0 0 98 8.558 1.473 124.838 1 U 1.58e+05 0 e 0 0 0 0 0 99 8.558 0.897 124.843 1 U 2.4e+05 0 e 0 0 0 0 0 100 8.638 8.024 114.618 1 U 3.16e+05 0 e 0 0 0 0 0 101 8.636 4.375 114.601 1 U 8.69e+05 0 e 0 0 0 0 0 102 8.636 4.095 114.608 1 U 1.11e+06 0 e 0 0 0 0 0 103 8.635 3.013 114.629 1 U 1.71e+05 0 e 0 0 0 0 0 104 8.629 1.797 114.534 1 U 2.19e+05 0 e 0 0 0 0 0 105 8.635 1.482 114.552 1 U 1e+05 0 e 0 0 0 0 0 106 8.633 0.901 114.592 1 U 1.07e+05 0 e 0 0 0 0 0 107 8.022 8.642 117.135 1 U 4.71e+05 0 e 0 0 0 0 0 108 8.025 7.007 117.129 1 U 2.69e+05 0 e 0 0 0 0 0 109 8.024 4.929 117.148 1 U 2.78e+05 0 e 0 0 0 0 0 110 8.022 4.372 117.089 1 U 2.83e+05 0 e 0 0 0 0 0 111 8.023 2.913 117.137 1 U 9.13e+05 0 e 0 0 0 0 0 112 8.024 0.889 117.115 1 U 2.06e+05 0 e 0 0 0 0 0 113 8.022 4.093 117.156 1 U 8.79e+04 0 e 0 0 0 0 0 114 8.776 4.932 121.108 1 U 4.78e+05 0 e 0 0 0 0 0 115 8.773 4.545 121.105 1 U 1.92e+05 0 e 0 0 0 0 0 116 8.779 2.919 121.125 1 U 3e+05 0 e 0 0 0 0 0 117 8.776 1.754 121.072 1 U 3.14e+05 0 e 0 0 0 0 0 118 8.779 1.627 121.109 1 U 1.47e+05 0 e 0 0 0 0 0 119 8.650 1.341 127.068 1 U 8.49e+05 0 e 0 0 0 0 0 120 8.651 1.629 127.062 1 U 1.41e+05 0 e 0 0 0 0 0 121 8.648 1.832 127.137 1 U 1.67e+05 0 e 0 0 0 0 0 122 8.648 4.541 127.066 1 U 1.47e+06 0 e 0 0 0 0 0 123 8.651 5.146 127.092 1 U 1.84e+05 0 e 0 0 0 0 0 124 8.608 9.442 117.623 1 U 2.11e+05 0 e 0 0 0 0 0 125 8.603 5.144 117.710 1 U 9.27e+05 0 e 0 0 0 0 0 126 8.605 4.466 117.725 1 U 1.62e+05 0 e 0 0 0 0 0 127 8.607 1.704 117.662 1 U 2.98e+05 0 e 0 0 0 0 0 128 8.603 1.538 117.647 1 U 2.33e+05 0 e 0 0 0 0 0 129 8.601 1.331 117.692 1 U 3.57e+05 0 e 0 0 0 0 0 130 9.442 4.467 122.616 1 U 1.2e+06 0 e 0 0 0 0 0 131 9.442 4.137 122.635 1 U 4.01e+05 0 e 0 0 0 0 0 132 9.440 2.840 122.641 1 U 7.05e+05 0 e 0 0 0 0 0 133 9.441 2.667 122.611 1 U 4.35e+05 0 e 0 0 0 0 0 134 9.441 1.721 122.611 1 U 4.73e+05 0 e 0 0 0 0 0 135 9.441 1.540 122.602 1 U 1.17e+05 0 e 0 0 0 0 0 136 9.302 7.775 131.193 1 U 1.46e+05 0 e 0 0 0 0 0 137 9.299 4.722 131.214 1 U 1.76e+05 0 e 0 0 0 0 0 138 9.305 1.851 131.240 1 U 1.83e+05 0 e 0 0 0 0 0 139 9.297 1.628 131.230 1 U 2.93e+05 0 e 0 0 0 0 0 140 9.299 0.997 131.211 1 U 1.01e+05 0 e 0 0 0 0 0 141 9.473 7.958 125.664 1 U 2.74e+05 0 e 0 0 0 0 0 142 9.474 4.719 125.639 1 U 1.96e+06 0 e 0 0 0 0 0 143 9.475 3.903 125.642 1 U 1.9e+06 0 e 0 0 0 0 0 144 9.478 2.114 125.616 1 U 1.5e+05 0 e 0 0 0 0 0 145 9.476 1.917 125.599 1 U 1.12e+05 0 e 0 0 0 0 0 146 9.476 1.658 125.664 1 U 1.07e+05 0 e 0 0 0 0 0 147 9.474 1.466 125.639 1 U 5.24e+05 0 e 0 0 0 0 0 148 7.958 9.474 102.332 1 U 4.59e+05 0 e 0 0 0 0 0 149 7.954 4.722 102.328 1 U 1.06e+05 0 e 0 0 0 0 0 150 7.959 4.007 102.341 1 U 6.42e+05 0 e 0 0 0 0 0 151 7.958 3.900 102.402 1 U 1.93e+06 0 e 0 0 0 0 0 152 7.770 9.308 118.492 1 U 5.32e+05 0 e 0 0 0 0 0 153 7.774 7.028 118.492 1 U 4.09e+05 0 e 0 0 0 0 0 154 7.773 5.108 118.507 1 U 5.19e+05 0 e 0 0 0 0 0 155 7.774 4.006 118.502 1 U 2.53e+05 0 e 0 0 0 0 0 156 7.770 3.893 118.478 1 U 3.43e+05 0 e 0 0 0 0 0 157 7.771 2.996 118.454 1 U 3e+05 0 e 0 0 0 0 0 158 7.772 2.634 118.479 1 U 9.36e+05 0 e 0 0 0 0 0 159 8.861 5.107 120.179 1 U 1.86e+06 0 e 0 0 0 0 0 160 8.861 2.944 120.173 1 U 1.03e+06 0 e 0 0 0 0 0 161 8.860 2.637 120.191 1 U 1.41e+05 0 e 0 0 0 0 0 162 9.433 8.610 123.294 1 U 2.25e+05 0 e 0 0 0 0 0 163 9.434 5.132 123.304 1 U 1.36e+06 0 e 0 0 0 0 0 164 9.436 4.545 123.320 1 U 1.5e+05 0 e 0 0 0 0 0 165 9.435 2.147 123.330 1 U 3.34e+05 0 e 0 0 0 0 0 166 9.434 0.995 123.307 1 U 6.3e+05 0 e 0 0 0 0 0 167 9.425 2.852 123.217 1 U 8.82e+04 0 e 0 0 0 0 0 168 8.788 9.419 124.275 1 U 9.49e+04 0 e 0 0 0 0 0 169 8.789 4.544 124.208 1 U 1.29e+06 0 e 0 0 0 0 0 170 8.786 4.879 124.227 1 U 1.35e+05 0 e 0 0 0 0 0 171 8.791 2.141 124.208 1 U 2.11e+05 0 e 0 0 0 0 0 172 8.789 1.690 124.213 1 U 4.58e+05 0 e 0 0 0 0 0 173 8.787 1.528 124.232 1 U 2.3e+05 0 e 0 0 0 0 0 174 8.788 1.004 124.231 1 U 2.59e+05 0 e 0 0 0 0 0 175 8.581 1.705 122.381 1 U 6.2e+05 0 e 0 0 0 0 0 176 8.583 4.548 122.358 1 U 1.65e+05 0 e 0 0 0 0 0 177 8.575 1.593 122.371 1 U 2.53e+05 0 e 0 0 0 0 0 178 8.583 1.791 122.401 1 U 2.63e+05 0 e 0 0 0 0 0 179 8.580 8.784 122.370 1 U 2.6e+05 0 e 0 0 0 0 0 180 8.579 5.143 122.389 1 U 1.5e+05 0 e 0 0 0 0 0 181 8.580 4.895 122.377 1 U 1.11e+06 0 e 0 0 0 0 0 182 8.762 4.558 125.370 1 U 1.14e+06 0 e 0 0 0 0 0 183 8.770 4.077 125.366 1 U 2.02e+05 0 e 0 0 0 0 0 184 8.761 1.782 125.365 1 U 4.85e+05 0 e 0 0 0 0 0 185 8.762 1.637 125.376 1 U 5.34e+05 0 e 0 0 0 0 0 186 8.765 1.476 125.382 1 U 1.24e+05 0 e 0 0 0 0 0 187 8.344 7.859 123.706 1 U 5.89e+05 0 e 0 0 0 0 0 188 8.346 4.932 123.703 1 U 3.13e+05 0 e 0 0 0 0 0 189 8.344 4.071 123.707 1 U 2.52e+06 0 e 0 0 0 0 0 190 8.344 1.805 123.701 1 U 9.66e+05 0 e 0 0 0 0 0 191 8.340 1.634 123.638 1 U 1.45e+05 0 e 0 0 0 0 0 192 8.345 1.398 123.694 1 U 5.94e+05 0 e 0 0 0 0 0 193 8.345 1.055 123.701 1 U 3.34e+05 0 e 0 0 0 0 0 194 8.349 0.895 123.667 1 U 1.38e+05 0 e 0 0 0 0 0 195 7.852 8.346 127.654 1 U 3.49e+05 0 e 0 0 0 0 0 196 7.852 4.108 127.672 1 U 7.34e+05 0 e 0 0 0 0 0 197 7.853 1.815 127.706 1 U 3.58e+05 0 e 0 0 0 0 0 198 7.853 1.725 127.651 1 U 2.38e+05 0 e 0 0 0 0 0 199 7.851 1.558 127.651 1 U 1.57e+05 0 e 0 0 0 0 0 200 7.851 1.469 127.651 1 U 1.84e+05 0 e 0 0 0 0 0 201 7.852 0.888 127.651 1 U 1.13e+05 0 e 0 0 0 0 0 202 7.594 6.919 112.233 1 U 1.13e+07 0 e 0 0 0 0 0 203 6.913 7.595 112.232 1 U 8.47e+06 0 e 0 0 0 0 0 204 7.596 2.337 112.234 1 U 1.85e+05 0 e 0 0 0 0 0 205 7.577 7.036 112.554 1 U 6.51e+06 0 e 0 0 0 0 0 206 7.032 7.580 112.553 1 U 5.68e+06 0 e 0 0 0 0 0 207 7.029 3.019 112.566 1 U 9.81e+04 0 e 0 0 0 0 0 208 7.576 3.009 112.550 1 U 3.74e+05 0 e 0 0 0 0 0 209 5.838 8.261 112.551 1 U -1.07e+03 0 e 0 0 0 0 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-aliphatic . . 8012 Hz . . . 4.85 . . 30660 3 2 . . H 1 H-aliphatic . . 8012 Hz . . . 4.85 . . 30660 3 3 . . N 15 N . . 1450 Hz . . . 120 . . 30660 3 stop_ save_