data_30918 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30918 _Entry.Title ; NMR structure of AnIB[Y(SO3)16Y]-NH2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-05-28 _Entry.Accession_date 2021-05-28 _Entry.Last_release_date 2021-06-04 _Entry.Original_release_date 2021-06-04 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 A. Conibear A. C. . . 30918 2 K. Rosengren K. J. . . 30918 3 H. Lee H. S. . . 30918 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'CC-C-C framework' . 30918 TOXIN . 30918 alpha-conotoxin . 30918 'alpha4/7 pattern' . 30918 unsulfated . 30918 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30918 spectral_peak_list 1 30918 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 35 30918 '15N chemical shifts' 15 30918 '1H chemical shifts' 86 30918 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2021-11-05 . original BMRB . 30918 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7N22 'BMRB Entry Tracking System' 30918 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30918 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34671739 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Posttranslational modifications of alpha-conotoxins: sulfotyrosine and C-terminal amidation stabilise structures and increase acetylcholine receptor binding ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'RSC Med. Chem.' _Citation.Journal_name_full 'RSC medicinal chemistry' _Citation.Journal_volume 12 _Citation.Journal_issue 9 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2632-8682 _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 1574 _Citation.Page_last 1584 _Citation.Year 2021 _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 T. Ho T. . . . 30918 1 2 H. Lee H. S. . . 30918 1 3 S. Swaminathan S. . . . 30918 1 4 L. Goodwin L. . . . 30918 1 5 N. Rai N. . . . 30918 1 6 B. Ushay B. . . . 30918 1 7 R. Lewis R. J. . . 30918 1 8 K. Rosengren K. J. . . 30918 1 9 A. Conibear A. C. . . 30918 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30918 _Assembly.ID 1 _Assembly.Name 'Alpha-conotoxin AnIB' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 30918 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 3 3 SG . 1 . 1 CYS 9 9 SG . . . . . . . . . . . . 30918 1 2 disulfide single . 1 . 1 CYS 4 4 SG . 1 . 1 CYS 17 17 SG . . . . . . . . . . . . 30918 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30918 _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 ; GGCCSHPACAANNQDYCX ; _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 yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 18 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1712.867 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 30918 1 2 . GLY . 30918 1 3 . CYS . 30918 1 4 . CYS . 30918 1 5 . SER . 30918 1 6 . HIS . 30918 1 7 . PRO . 30918 1 8 . ALA . 30918 1 9 . CYS . 30918 1 10 . ALA . 30918 1 11 . ALA . 30918 1 12 . ASN . 30918 1 13 . ASN . 30918 1 14 . GLN . 30918 1 15 . ASP . 30918 1 16 . TYR . 30918 1 17 . CYS . 30918 1 18 . NH2 . 30918 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 30918 1 . GLY 2 2 30918 1 . CYS 3 3 30918 1 . CYS 4 4 30918 1 . SER 5 5 30918 1 . HIS 6 6 30918 1 . PRO 7 7 30918 1 . ALA 8 8 30918 1 . CYS 9 9 30918 1 . ALA 10 10 30918 1 . ALA 11 11 30918 1 . ASN 12 12 30918 1 . ASN 13 13 30918 1 . GLN 14 14 30918 1 . ASP 15 15 30918 1 . TYR 16 16 30918 1 . CYS 17 17 30918 1 . NH2 18 18 30918 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 30918 _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 . 101285 organism . 'Conus anemone' 'Anemone cone' . . Eukaryota Metazoa Conus anemone . . . . . . . . . . . . . 30918 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 30918 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . 'solid phase peptide synthesis' 30918 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 30918 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/H3N/h1H3 InChI InChI 1.02b 30918 NH2 N SMILES ACDLabs 10.04 30918 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 30918 NH2 [NH2] SMILES CACTVS 3.341 30918 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 30918 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 30918 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30918 NH2 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 30918 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 30918 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 30918 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 30918 NH2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN1 N N 1 . 30918 NH2 2 . SING N HN2 N N 2 . 30918 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30918 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mg/mL Alpha-conotoxin AnIB[Y(SO3)16Y]-NH2, 10 uM DSS, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Alpha-conotoxin AnIB[Y(SO3)16Y]-NH2' 'natural abundance' . . 1 $entity_1 . . 1.0 . . mg/mL . . . . 30918 1 2 DSS 'natural abundance' . . . . . . 10 . . uM . . . . 30918 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 30918 _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' 5 . mM 30918 1 pH 3.0 . pH 30918 1 pressure 1 . atm 30918 1 temperature 298 . K 30918 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30918 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger A. T. et.al.' . . 30918 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30918 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30918 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version 3.98.13 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30918 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30918 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30918 _Software.ID 3 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 30918 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30918 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30918 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 30918 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AVANCE . 700 . . . 30918 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 30918 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30918 1 2 '1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30918 1 3 '1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30918 1 4 '1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30918 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 30918 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details ; 1H calibrated on the DSS signal (1H at 0 ppm). 15N and 13C spectra were calibrated using a ratio of 0.251449530 for 13C and 0.101329118 for 15N. ; 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 0.00 na indirect 0.251449530 . . . . . 30918 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 30918 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 30918 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 30918 _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 '1H-1H TOCSY' . . . 30918 1 2 '1H-1H NOESY' . . . 30918 1 3 '1H-15N HSQC' . . . 30918 1 4 '1H-13C HSQC' . . . 30918 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 GLY H H 1 8.613 0.000 . . . . . A A 1 GLY H1 . 30918 1 2 . 1 . 1 1 1 GLY HA2 H 1 3.902 0.000 . . . . . A A 1 GLY HA2 . 30918 1 3 . 1 . 1 1 1 GLY HA3 H 1 3.902 0.000 . . . . . A A 1 GLY HA3 . 30918 1 4 . 1 . 1 1 1 GLY CA C 13 43.335 0.000 . . . . . A A 1 GLY CA . 30918 1 5 . 1 . 1 2 2 GLY HA3 H 1 4.111 0.006 . . . . . A A 2 GLY HA3 . 30918 1 6 . 1 . 1 2 2 GLY CA C 13 45.061 0.000 . . . . . A A 2 GLY CA . 30918 1 7 . 1 . 1 2 2 GLY N N 15 108.119 0.000 . . . . . A A 2 GLY N . 30918 1 8 . 1 . 1 3 3 CYS H H 1 8.799 0.000 . . . . . A A 3 CYS H . 30918 1 9 . 1 . 1 3 3 CYS HA H 1 4.593 0.001 . . . . . A A 3 CYS HA . 30918 1 10 . 1 . 1 3 3 CYS HB2 H 1 2.865 0.004 . . . . . A A 3 CYS HB2 . 30918 1 11 . 1 . 1 3 3 CYS HB3 H 1 3.398 0.000 . . . . . A A 3 CYS HB3 . 30918 1 12 . 1 . 1 3 3 CYS CA C 13 58.599 0.000 . . . . . A A 3 CYS CA . 30918 1 13 . 1 . 1 3 3 CYS CB C 13 42.396 0.000 . . . . . A A 3 CYS CB . 30918 1 14 . 1 . 1 3 3 CYS N N 15 120.478 0.000 . . . . . A A 3 CYS N . 30918 1 15 . 1 . 1 4 4 CYS H H 1 8.741 0.001 . . . . . A A 4 CYS H . 30918 1 16 . 1 . 1 4 4 CYS HA H 1 4.482 0.000 . . . . . A A 4 CYS HA . 30918 1 17 . 1 . 1 4 4 CYS HB2 H 1 2.850 0.000 . . . . . A A 4 CYS HB2 . 30918 1 18 . 1 . 1 4 4 CYS HB3 H 1 3.359 0.000 . . . . . A A 4 CYS HB3 . 30918 1 19 . 1 . 1 4 4 CYS CA C 13 55.824 0.000 . . . . . A A 4 CYS CA . 30918 1 20 . 1 . 1 4 4 CYS CB C 13 36.093 0.000 . . . . . A A 4 CYS CB . 30918 1 21 . 1 . 1 4 4 CYS N N 15 112.762 0.000 . . . . . A A 4 CYS N . 30918 1 22 . 1 . 1 5 5 SER H H 1 7.989 0.000 . . . . . A A 5 SER H . 30918 1 23 . 1 . 1 5 5 SER HA H 1 4.423 0.000 . . . . . A A 5 SER HA . 30918 1 24 . 1 . 1 5 5 SER HB2 H 1 3.830 0.004 . . . . . A A 5 SER HB2 . 30918 1 25 . 1 . 1 5 5 SER HB3 H 1 3.830 0.004 . . . . . A A 5 SER HB3 . 30918 1 26 . 1 . 1 5 5 SER CA C 13 59.038 0.000 . . . . . A A 5 SER CA . 30918 1 27 . 1 . 1 5 5 SER CB C 13 63.660 0.000 . . . . . A A 5 SER CB . 30918 1 28 . 1 . 1 5 5 SER N N 15 114.675 0.000 . . . . . A A 5 SER N . 30918 1 29 . 1 . 1 6 6 HIS H H 1 8.198 0.001 . . . . . A A 6 HIS H . 30918 1 30 . 1 . 1 6 6 HIS HA H 1 5.264 0.000 . . . . . A A 6 HIS HA . 30918 1 31 . 1 . 1 6 6 HIS HB2 H 1 3.360 0.002 . . . . . A A 6 HIS HB2 . 30918 1 32 . 1 . 1 6 6 HIS HB3 H 1 3.360 0.002 . . . . . A A 6 HIS HB3 . 30918 1 33 . 1 . 1 6 6 HIS HD2 H 1 7.324 0.002 . . . . . A A 6 HIS HD2 . 30918 1 34 . 1 . 1 6 6 HIS HE1 H 1 8.602 0.000 . . . . . A A 6 HIS HE1 . 30918 1 35 . 1 . 1 6 6 HIS CA C 13 52.283 0.000 . . . . . A A 6 HIS CA . 30918 1 36 . 1 . 1 6 6 HIS CB C 13 29.462 0.000 . . . . . A A 6 HIS CB . 30918 1 37 . 1 . 1 6 6 HIS N N 15 121.691 0.000 . . . . . A A 6 HIS N . 30918 1 38 . 1 . 1 7 7 PRO HA H 1 4.264 0.002 . . . . . A A 7 PRO HA . 30918 1 39 . 1 . 1 7 7 PRO HB2 H 1 1.993 0.000 . . . . . A A 7 PRO HB2 . 30918 1 40 . 1 . 1 7 7 PRO HB3 H 1 2.403 0.000 . . . . . A A 7 PRO HB3 . 30918 1 41 . 1 . 1 7 7 PRO HG2 H 1 2.037 0.000 . . . . . A A 7 PRO HG2 . 30918 1 42 . 1 . 1 7 7 PRO HG3 H 1 2.183 0.000 . . . . . A A 7 PRO HG3 . 30918 1 43 . 1 . 1 7 7 PRO HD2 H 1 3.934 0.001 . . . . . A A 7 PRO HD2 . 30918 1 44 . 1 . 1 7 7 PRO HD3 H 1 4.025 0.000 . . . . . A A 7 PRO HD3 . 30918 1 45 . 1 . 1 7 7 PRO CA C 13 66.203 0.000 . . . . . A A 7 PRO CA . 30918 1 46 . 1 . 1 7 7 PRO CB C 13 32.246 0.000 . . . . . A A 7 PRO CB . 30918 1 47 . 1 . 1 7 7 PRO CG C 13 27.310 0.000 . . . . . A A 7 PRO CG . 30918 1 48 . 1 . 1 7 7 PRO CD C 13 51.119 0.000 . . . . . A A 7 PRO CD . 30918 1 49 . 1 . 1 8 8 ALA H H 1 8.655 0.001 . . . . . A A 8 ALA H . 30918 1 50 . 1 . 1 8 8 ALA HA H 1 4.209 0.001 . . . . . A A 8 ALA HA . 30918 1 51 . 1 . 1 8 8 ALA HB1 H 1 1.388 0.001 . . . . . A A 8 ALA HB1 . 30918 1 52 . 1 . 1 8 8 ALA HB2 H 1 1.388 0.001 . . . . . A A 8 ALA HB2 . 30918 1 53 . 1 . 1 8 8 ALA HB3 H 1 1.388 0.001 . . . . . A A 8 ALA HB3 . 30918 1 54 . 1 . 1 8 8 ALA CA C 13 54.470 0.000 . . . . . A A 8 ALA CA . 30918 1 55 . 1 . 1 8 8 ALA CB C 13 18.280 0.000 . . . . . A A 8 ALA CB . 30918 1 56 . 1 . 1 8 8 ALA N N 15 125.560 0.000 . . . . . A A 8 ALA N . 30918 1 57 . 1 . 1 9 9 CYS H H 1 7.654 0.002 . . . . . A A 9 CYS H . 30918 1 58 . 1 . 1 9 9 CYS HA H 1 4.438 0.000 . . . . . A A 9 CYS HA . 30918 1 59 . 1 . 1 9 9 CYS HB2 H 1 3.279 0.000 . . . . . A A 9 CYS HB2 . 30918 1 60 . 1 . 1 9 9 CYS HB3 H 1 4.122 0.002 . . . . . A A 9 CYS HB3 . 30918 1 61 . 1 . 1 9 9 CYS CA C 13 55.316 0.000 . . . . . A A 9 CYS CA . 30918 1 62 . 1 . 1 9 9 CYS CB C 13 41.459 0.000 . . . . . A A 9 CYS CB . 30918 1 63 . 1 . 1 9 9 CYS N N 15 117.718 0.000 . . . . . A A 9 CYS N . 30918 1 64 . 1 . 1 10 10 ALA H H 1 8.655 0.001 . . . . . A A 10 ALA H . 30918 1 65 . 1 . 1 10 10 ALA HA H 1 4.110 0.003 . . . . . A A 10 ALA HA . 30918 1 66 . 1 . 1 10 10 ALA HB1 H 1 1.476 0.002 . . . . . A A 10 ALA HB1 . 30918 1 67 . 1 . 1 10 10 ALA HB2 H 1 1.476 0.002 . . . . . A A 10 ALA HB2 . 30918 1 68 . 1 . 1 10 10 ALA HB3 H 1 1.476 0.002 . . . . . A A 10 ALA HB3 . 30918 1 69 . 1 . 1 10 10 ALA CA C 13 55.146 0.000 . . . . . A A 10 ALA CA . 30918 1 70 . 1 . 1 10 10 ALA CB C 13 18.572 0.000 . . . . . A A 10 ALA CB . 30918 1 71 . 1 . 1 10 10 ALA N N 15 125.497 0.000 . . . . . A A 10 ALA N . 30918 1 72 . 1 . 1 11 11 ALA H H 1 7.984 0.001 . . . . . A A 11 ALA H . 30918 1 73 . 1 . 1 11 11 ALA HA H 1 4.129 0.000 . . . . . A A 11 ALA HA . 30918 1 74 . 1 . 1 11 11 ALA HB1 H 1 1.435 0.007 . . . . . A A 11 ALA HB1 . 30918 1 75 . 1 . 1 11 11 ALA HB2 H 1 1.435 0.007 . . . . . A A 11 ALA HB2 . 30918 1 76 . 1 . 1 11 11 ALA HB3 H 1 1.435 0.007 . . . . . A A 11 ALA HB3 . 30918 1 77 . 1 . 1 11 11 ALA CA C 13 54.233 0.000 . . . . . A A 11 ALA CA . 30918 1 78 . 1 . 1 11 11 ALA CB C 13 18.465 0.000 . . . . . A A 11 ALA CB . 30918 1 79 . 1 . 1 11 11 ALA N N 15 118.408 0.000 . . . . . A A 11 ALA N . 30918 1 80 . 1 . 1 12 12 ASN H H 1 7.405 0.000 . . . . . A A 12 ASN H . 30918 1 81 . 1 . 1 12 12 ASN HA H 1 4.899 0.000 . . . . . A A 12 ASN HA . 30918 1 82 . 1 . 1 12 12 ASN HB2 H 1 2.740 0.001 . . . . . A A 12 ASN HB2 . 30918 1 83 . 1 . 1 12 12 ASN HB3 H 1 3.006 0.002 . . . . . A A 12 ASN HB3 . 30918 1 84 . 1 . 1 12 12 ASN HD21 H 1 7.572 0.000 . . . . . A A 12 ASN HD21 . 30918 1 85 . 1 . 1 12 12 ASN HD22 H 1 6.915 0.000 . . . . . A A 12 ASN HD22 . 30918 1 86 . 1 . 1 12 12 ASN CA C 13 53.236 0.000 . . . . . A A 12 ASN CA . 30918 1 87 . 1 . 1 12 12 ASN CB C 13 39.662 0.000 . . . . . A A 12 ASN CB . 30918 1 88 . 1 . 1 12 12 ASN N N 15 118.700 0.000 . . . . . A A 12 ASN N . 30918 1 89 . 1 . 1 13 13 ASN H H 1 7.856 0.001 . . . . . A A 13 ASN H . 30918 1 90 . 1 . 1 13 13 ASN HA H 1 5.082 0.001 . . . . . A A 13 ASN HA . 30918 1 91 . 1 . 1 13 13 ASN HB2 H 1 2.870 0.004 . . . . . A A 13 ASN HB2 . 30918 1 92 . 1 . 1 13 13 ASN HB3 H 1 2.594 0.002 . . . . . A A 13 ASN HB3 . 30918 1 93 . 1 . 1 13 13 ASN HD21 H 1 7.642 0.000 . . . . . A A 13 ASN HD21 . 30918 1 94 . 1 . 1 13 13 ASN HD22 H 1 7.171 0.000 . . . . . A A 13 ASN HD22 . 30918 1 95 . 1 . 1 13 13 ASN CA C 13 52.982 0.000 . . . . . A A 13 ASN CA . 30918 1 96 . 1 . 1 13 13 ASN CB C 13 40.194 0.000 . . . . . A A 13 ASN CB . 30918 1 97 . 1 . 1 13 13 ASN N N 15 120.572 0.000 . . . . . A A 13 ASN N . 30918 1 98 . 1 . 1 14 14 GLN H H 1 8.647 0.001 . . . . . A A 14 GLN H . 30918 1 99 . 1 . 1 14 14 GLN HA H 1 4.044 0.002 . . . . . A A 14 GLN HA . 30918 1 100 . 1 . 1 14 14 GLN HB2 H 1 2.030 0.000 . . . . . A A 14 GLN HB2 . 30918 1 101 . 1 . 1 14 14 GLN HB3 H 1 2.101 0.000 . . . . . A A 14 GLN HB3 . 30918 1 102 . 1 . 1 14 14 GLN HG2 H 1 2.402 0.006 . . . . . A A 14 GLN HG2 . 30918 1 103 . 1 . 1 14 14 GLN HG3 H 1 2.402 0.006 . . . . . A A 14 GLN HG3 . 30918 1 104 . 1 . 1 14 14 GLN HE21 H 1 7.470 0.000 . . . . . A A 14 GLN HE21 . 30918 1 105 . 1 . 1 14 14 GLN HE22 H 1 6.906 0.002 . . . . . A A 14 GLN HE22 . 30918 1 106 . 1 . 1 14 14 GLN CA C 13 58.835 0.000 . . . . . A A 14 GLN CA . 30918 1 107 . 1 . 1 14 14 GLN CB C 13 28.753 0.000 . . . . . A A 14 GLN CB . 30918 1 108 . 1 . 1 14 14 GLN CG C 13 34.245 0.000 . . . . . A A 14 GLN CG . 30918 1 109 . 1 . 1 14 14 GLN N N 15 120.886 0.000 . . . . . A A 14 GLN N . 30918 1 110 . 1 . 1 15 15 ASP H H 1 8.675 0.001 . . . . . A A 15 ASP H . 30918 1 111 . 1 . 1 15 15 ASP HA H 1 4.445 0.000 . . . . . A A 15 ASP HA . 30918 1 112 . 1 . 1 15 15 ASP HB2 H 1 2.732 0.000 . . . . . A A 15 ASP HB2 . 30918 1 113 . 1 . 1 15 15 ASP HB3 H 1 2.790 0.000 . . . . . A A 15 ASP HB3 . 30918 1 114 . 1 . 1 15 15 ASP CA C 13 55.316 0.000 . . . . . A A 15 ASP CA . 30918 1 115 . 1 . 1 15 15 ASP CB C 13 38.118 0.000 . . . . . A A 15 ASP CB . 30918 1 116 . 1 . 1 15 15 ASP N N 15 117.937 0.000 . . . . . A A 15 ASP N . 30918 1 117 . 1 . 1 16 16 TYR H H 1 7.807 0.004 . . . . . A A 16 TYR H . 30918 1 118 . 1 . 1 16 16 TYR HA H 1 4.544 0.003 . . . . . A A 16 TYR HA . 30918 1 119 . 1 . 1 16 16 TYR HB2 H 1 2.996 0.000 . . . . . A A 16 TYR HB2 . 30918 1 120 . 1 . 1 16 16 TYR HB3 H 1 3.072 0.000 . . . . . A A 16 TYR HB3 . 30918 1 121 . 1 . 1 16 16 TYR HD1 H 1 7.066 0.004 . . . . . A A 16 TYR HD1 . 30918 1 122 . 1 . 1 16 16 TYR HD2 H 1 7.066 0.004 . . . . . A A 16 TYR HD2 . 30918 1 123 . 1 . 1 16 16 TYR HE1 H 1 6.819 0.000 . . . . . A A 16 TYR HE1 . 30918 1 124 . 1 . 1 16 16 TYR HE2 H 1 6.819 0.000 . . . . . A A 16 TYR HE2 . 30918 1 125 . 1 . 1 16 16 TYR CA C 13 59.052 0.000 . . . . . A A 16 TYR CA . 30918 1 126 . 1 . 1 16 16 TYR CB C 13 39.434 0.000 . . . . . A A 16 TYR CB . 30918 1 127 . 1 . 1 16 16 TYR N N 15 118.784 0.000 . . . . . A A 16 TYR N . 30918 1 128 . 1 . 1 17 17 CYS H H 1 8.197 0.002 . . . . . A A 17 CYS H . 30918 1 129 . 1 . 1 17 17 CYS HA H 1 4.707 0.000 . . . . . A A 17 CYS HA . 30918 1 130 . 1 . 1 17 17 CYS HB2 H 1 2.732 0.005 . . . . . A A 17 CYS HB2 . 30918 1 131 . 1 . 1 17 17 CYS HB3 H 1 3.325 0.000 . . . . . A A 17 CYS HB3 . 30918 1 132 . 1 . 1 17 17 CYS CA C 13 53.828 0.000 . . . . . A A 17 CYS CA . 30918 1 133 . 1 . 1 17 17 CYS CB C 13 38.295 0.000 . . . . . A A 17 CYS CB . 30918 1 134 . 1 . 1 17 17 CYS N N 15 117.078 0.000 . . . . . A A 17 CYS N . 30918 1 135 . 1 . 1 18 18 NH2 HN1 H 1 7.414 0.006 . . . . . A A 18 NH2 HN1 . 30918 1 136 . 1 . 1 18 18 NH2 HN2 H 1 7.327 0.000 . . . . . A A 18 NH2 HN2 . 30918 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 30918 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 #INAME 1 H1 #INAME 2 H1 9 3.902 43.335 1 U 3.146e+05 0.00e+00 e 0 6 3 0 15 3.902 8.613 1 U 2.867e+05 0.00e+00 e 0 6 9 0 19 4.127 8.613 1 U 1.151e+05 0.00e+00 e 0 11 9 0 20 4.106 8.613 1 U 2.082e+05 0.00e+00 e 0 12 9 0 29 4.127 8.799 1 U 4.574e+05 0.00e+00 e 0 11 16 0 30 4.106 8.799 1 U 5.591e+05 0.00e+00 e 0 12 16 0 34 4.593 3.398 1 U 7.457e+05 0.00e+00 e 0 18 20 0 35 4.593 2.863 1 U 2.974e+05 0.00e+00 e 0 18 21 0 37 4.593 8.799 1 U 3.572e+05 0.00e+00 e 0 18 16 0 38 3.398 8.799 1 U 6.975e+05 0.00e+00 e 0 20 16 0 39 2.863 8.799 1 U 5.677e+05 0.00e+00 e 0 21 16 0 42 3.398 2.863 1 U 4.823e+06 0.00e+00 e 0 20 21 0 52 4.593 8.741 1 U 2.371e+05 0.00e+00 e 0 18 25 0 53 3.398 8.741 1 U 1.368e+05 0.00e+00 e 0 20 25 0 54 2.863 8.741 1 U 5.999e+05 0.00e+00 e 0 21 25 0 58 4.482 3.359 1 U 9.556e+05 0.00e+00 e 0 27 29 0 59 4.482 2.850 1 U 5.255e+05 0.00e+00 e 0 27 30 0 61 4.482 8.741 1 U 4.470e+05 0.00e+00 e 0 27 25 0 62 3.359 8.741 1 U 3.005e+05 0.00e+00 e 0 29 25 0 63 2.850 8.741 1 U 5.798e+05 0.00e+00 e 0 30 25 0 66 3.359 2.850 1 U 6.627e+06 0.00e+00 e 0 29 30 0 71 7.989 8.741 1 U 4.907e+05 0.00e+00 e 0 34 25 0 76 4.482 7.989 1 U 1.565e+05 0.00e+00 e 0 27 34 0 77 3.359 7.989 1 U 1.769e+05 0.00e+00 e 0 29 34 0 78 2.850 7.989 1 U 1.870e+05 0.00e+00 e 0 30 34 0 83 4.423 3.833 1 U 2.200e+06 0.00e+00 e 0 36 40 0 85 4.423 7.989 1 U 4.048e+05 0.00e+00 e 0 36 34 0 86 3.833 7.989 1 U 6.816e+05 0.00e+00 e 0 40 34 0 99 7.989 8.198 1 U 6.795e+05 0.00e+00 e 0 34 44 0 100 4.423 8.198 1 U 2.359e+05 0.00e+00 e 0 36 44 0 101 3.833 8.198 1 U 1.064e+05 0.00e+00 e 0 40 44 0 111 5.264 3.358 1 U 1.166e+06 0.00e+00 e 0 46 50 0 114 5.264 8.198 1 U 6.365e+05 0.00e+00 e 0 46 44 0 115 3.358 8.198 1 U 1.081e+06 0.00e+00 e 0 50 44 0 117 3.358 7.323 1 U 3.962e+05 0.00e+00 e 0 50 57 0 119 3.358 8.602 1 U 5.654e+04 0.00e+00 e 0 50 58 0 121 7.323 8.602 1 U 1.572e+05 0.00e+00 e 0 57 58 0 122 3.358 5.264 1 U 5.464e+05 0.00e+00 e 0 50 46 0 129 4.263 2.403 1 U 1.212e+06 0.00e+00 e 0 63 65 0 130 4.263 1.993 1 U 1.077e+05 0.00e+00 e 0 63 66 0 131 4.263 2.183 1 U 1.230e+05 0.00e+00 e 0 63 69 0 132 4.263 2.037 1 U 4.595e+05 0.00e+00 e 0 63 70 0 133 4.263 4.025 1 U 4.462e+04 0.00e+00 e 0 63 72 0 134 4.263 3.934 1 U 1.609e+04 0.00e+00 e 0 63 73 0 135 2.403 1.993 1 U 2.903e+06 0.00e+00 e 0 65 66 0 136 2.403 2.183 1 U 6.303e+05 0.00e+00 e 0 65 69 0 137 2.403 2.037 1 U 7.285e+05 0.00e+00 e 0 65 70 0 144 2.183 2.037 1 U 4.403e+06 0.00e+00 e 0 69 70 0 149 4.025 3.934 1 U 5.293e+06 0.00e+00 e 0 72 73 0 159 4.025 2.403 1 U 1.949e+05 0.00e+00 e 0 72 65 0 160 3.934 2.403 1 U 6.950e+04 0.00e+00 e 0 73 65 0 161 2.183 1.993 1 U 4.554e+05 0.00e+00 e 0 69 66 0 162 2.037 1.993 1 U 1.905e+06 0.00e+00 e 0 70 66 0 163 4.025 1.993 1 U 2.837e+05 0.00e+00 e 0 72 66 0 164 3.934 1.993 1 U 3.338e+05 0.00e+00 e 0 73 66 0 166 4.025 2.183 1 U 5.712e+05 0.00e+00 e 0 72 69 0 167 3.934 2.183 1 U 7.563e+05 0.00e+00 e 0 73 69 0 168 4.025 2.037 1 U 1.623e+05 0.00e+00 e 0 72 70 0 169 3.934 2.037 1 U 1.652e+05 0.00e+00 e 0 73 70 0 181 4.263 8.655 1 U 1.903e+05 0.00e+00 e 0 63 77 0 182 2.403 8.655 1 U 2.735e+04 0.00e+00 e 0 65 77 0 183 1.993 8.655 1 U 8.452e+04 0.00e+00 e 0 66 77 0 186 4.210 1.388 1 U 2.743e+06 0.00e+00 e 0 79 80 0 187 4.210 8.655 1 U 3.671e+05 0.00e+00 e 0 79 77 0 188 1.388 8.655 1 U 5.662e+05 0.00e+00 e 0 80 77 0 197 4.210 7.655 1 U 1.877e+05 0.00e+00 e 0 79 87 0 198 1.388 7.655 1 U 2.034e+05 0.00e+00 e 0 80 87 0 202 4.438 4.122 1 U 5.035e+05 0.00e+00 e 0 89 91 0 203 4.438 3.279 1 U 1.194e+06 0.00e+00 e 0 89 92 0 205 4.438 7.655 1 U 2.757e+05 0.00e+00 e 0 89 87 0 206 4.122 7.655 1 U 3.704e+05 0.00e+00 e 0 91 87 0 207 3.279 7.655 1 U 3.881e+05 0.00e+00 e 0 92 87 0 210 4.122 3.279 1 U 4.161e+06 0.00e+00 e 0 91 92 0 220 4.438 8.655 1 U 2.979e+05 0.00e+00 e 0 89 96 0 221 4.122 8.655 1 U 2.642e+05 0.00e+00 e 0 91 96 0 222 3.279 8.655 1 U 1.617e+05 0.00e+00 e 0 92 96 0 225 4.108 1.474 1 U 1.694e+06 0.00e+00 e 0 98 99 0 226 4.108 8.655 1 U 5.088e+05 0.00e+00 e 0 98 96 0 227 1.474 8.655 1 U 1.034e+06 0.00e+00 e 0 99 96 0 232 7.983 8.655 1 U 6.224e+05 0.00e+00 e 0 106 96 0 236 4.108 7.983 1 U 2.179e+05 0.00e+00 e 0 98 106 0 237 1.474 7.983 1 U 7.094e+05 0.00e+00 e 0 99 106 0 240 4.129 1.430 1 U 1.872e+06 0.00e+00 e 0 108 109 0 241 4.129 7.983 1 U 5.073e+05 0.00e+00 e 0 108 106 0 242 1.430 7.983 1 U 9.191e+05 0.00e+00 e 0 109 106 0 247 7.405 7.983 1 U 3.054e+05 0.00e+00 e 0 116 106 0 251 4.129 7.405 1 U 9.694e+04 0.00e+00 e 0 108 116 0 252 1.430 7.405 1 U 9.172e+04 0.00e+00 e 0 109 116 0 260 6.915 7.572 1 U 1.949e+07 0.00e+00 e 0 126 125 0 261 4.899 3.006 1 U 4.704e+05 0.00e+00 e 0 118 120 0 262 4.899 2.740 1 U 2.835e+05 0.00e+00 e 0 118 121 0 264 4.899 7.405 1 U 8.984e+04 0.00e+00 e 0 118 116 0 265 3.006 7.405 1 U 4.211e+04 0.00e+00 e 0 120 116 0 266 2.740 7.405 1 U 1.891e+05 0.00e+00 e 0 121 116 0 267 3.006 7.572 1 U 1.831e+04 0.00e+00 e 0 120 125 0 268 2.740 7.572 1 U 2.657e+05 0.00e+00 e 0 121 125 0 269 3.006 6.915 1 U 1.256e+04 0.00e+00 e 0 120 126 0 270 2.740 6.915 1 U 2.107e+05 0.00e+00 e 0 121 126 0 272 3.006 4.899 1 U 4.749e+03 0.00e+00 e 0 120 118 0 273 2.740 4.899 1 U 6.363e+04 0.00e+00 e 0 121 118 0 274 3.006 2.740 1 U 4.605e+06 0.00e+00 e 0 120 121 0 285 7.405 7.857 1 U 8.118e+05 0.00e+00 e 0 116 130 0 286 4.899 7.857 1 U 2.249e+05 0.00e+00 e 0 118 130 0 287 3.006 7.857 1 U 4.844e+04 0.00e+00 e 0 120 130 0 288 2.740 7.857 1 U 1.278e+05 0.00e+00 e 0 121 130 0 296 7.171 7.642 1 U 9.982e+06 0.00e+00 e 0 140 139 0 297 5.082 2.872 1 U 6.684e+05 0.00e+00 e 0 132 134 0 298 5.082 2.593 1 U 3.952e+05 0.00e+00 e 0 132 135 0 300 5.082 7.857 1 U 3.815e+05 0.00e+00 e 0 132 130 0 301 2.872 7.857 1 U 1.726e+05 0.00e+00 e 0 134 130 0 302 2.593 7.857 1 U 4.992e+05 0.00e+00 e 0 135 130 0 303 2.872 7.642 1 U 1.653e+05 0.00e+00 e 0 134 139 0 304 2.593 7.642 1 U 6.967e+05 0.00e+00 e 0 135 139 0 305 2.872 7.171 1 U 6.021e+04 0.00e+00 e 0 134 140 0 306 2.593 7.171 1 U 1.768e+05 0.00e+00 e 0 135 140 0 308 2.872 5.082 1 U 1.561e+05 0.00e+00 e 0 134 132 0 309 2.593 5.082 1 U 2.866e+05 0.00e+00 e 0 135 132 0 310 2.872 2.593 1 U 4.193e+06 0.00e+00 e 0 134 135 0 321 7.857 8.647 1 U 3.732e+05 0.00e+00 e 0 130 144 0 322 5.082 8.647 1 U 4.959e+05 0.00e+00 e 0 132 144 0 323 2.872 8.647 1 U 4.895e+04 0.00e+00 e 0 134 144 0 324 2.593 8.647 1 U 6.405e+04 0.00e+00 e 0 135 144 0 333 6.904 7.470 1 U 1.018e+07 0.00e+00 e 0 158 157 0 334 4.045 2.101 1 U 7.690e+05 0.00e+00 e 0 146 148 0 335 4.045 2.030 1 U 6.926e+04 0.00e+00 e 0 146 149 0 336 4.045 2.400 1 U 9.165e+04 0.00e+00 e 0 146 154 0 337 2.101 2.030 1 U 2.843e+06 0.00e+00 e 0 148 149 0 340 4.045 8.647 1 U 3.932e+05 0.00e+00 e 0 146 144 0 341 2.101 8.647 1 U 1.765e+05 0.00e+00 e 0 148 144 0 342 2.030 8.647 1 U 4.597e+05 0.00e+00 e 0 149 144 0 343 2.400 8.647 1 U 3.146e+05 0.00e+00 e 0 154 144 0 346 2.400 7.470 1 U 2.419e+04 0.00e+00 e 0 154 157 0 347 2.400 6.904 1 U 2.472e+04 0.00e+00 e 0 154 158 0 353 2.400 2.101 1 U 5.565e+05 0.00e+00 e 0 154 148 0 354 2.400 2.030 1 U 6.713e+05 0.00e+00 e 0 154 149 0 368 4.045 8.675 1 U 1.422e+05 0.00e+00 e 0 146 162 0 369 2.101 8.675 1 U 9.372e+04 0.00e+00 e 0 148 162 0 370 2.030 8.675 1 U 1.585e+05 0.00e+00 e 0 149 162 0 371 2.400 8.675 1 U 3.659e+04 0.00e+00 e 0 154 162 0 375 4.445 2.790 1 U 7.206e+05 0.00e+00 e 0 164 166 0 376 4.445 2.732 1 U 8.564e+05 0.00e+00 e 0 164 167 0 378 4.445 8.675 1 U 2.410e+05 0.00e+00 e 0 164 162 0 379 2.790 8.675 1 U 2.610e+05 0.00e+00 e 0 166 162 0 380 2.732 8.675 1 U 5.427e+05 0.00e+00 e 0 167 162 0 383 2.790 2.732 1 U 7.158e+06 0.00e+00 e 0 166 167 0 389 4.445 7.808 1 U 2.041e+05 0.00e+00 e 0 164 173 0 390 2.790 7.808 1 U 1.372e+05 0.00e+00 e 0 166 173 0 391 2.732 7.808 1 U 2.007e+05 0.00e+00 e 0 167 173 0 392 7.808 8.675 1 U 3.454e+05 0.00e+00 e 0 173 162 0 403 6.819 7.067 1 U 3.799e+06 0.00e+00 e 0 181 180 0 404 4.546 3.072 1 U 8.641e+05 0.00e+00 e 0 175 177 0 405 4.546 2.996 1 U 7.748e+05 0.00e+00 e 0 175 178 0 407 4.546 7.808 1 U 3.207e+05 0.00e+00 e 0 175 173 0 408 3.072 7.808 1 U 7.005e+05 0.00e+00 e 0 177 173 0 409 2.996 7.808 1 U 6.139e+05 0.00e+00 e 0 178 173 0 410 3.072 7.067 1 U 9.555e+05 0.00e+00 e 0 177 180 0 411 2.996 7.067 1 U 1.266e+06 0.00e+00 e 0 178 180 0 412 3.072 6.819 1 U 1.068e+05 0.00e+00 e 0 177 181 0 413 2.996 6.819 1 U 1.025e+05 0.00e+00 e 0 178 181 0 417 3.072 2.996 1 U 6.533e+06 0.00e+00 e 0 177 178 0 426 7.808 8.198 1 U 1.145e+06 0.00e+00 e 0 173 196 0 427 4.546 8.198 1 U 4.082e+05 0.00e+00 e 0 175 196 0 428 3.072 8.198 1 U 2.595e+05 0.00e+00 e 0 177 196 0 429 2.996 8.198 1 U 3.390e+05 0.00e+00 e 0 178 196 0 433 4.707 3.325 1 U 7.000e+05 0.00e+00 e 0 198 200 0 434 4.707 2.729 1 U 2.851e+05 0.00e+00 e 0 198 201 0 436 4.707 8.198 1 U 3.188e+05 0.00e+00 e 0 198 196 0 437 3.325 8.198 1 U 2.145e+05 0.00e+00 e 0 200 196 0 438 2.729 8.198 1 U 1.072e+06 0.00e+00 e 0 201 196 0 441 3.325 2.729 1 U 6.395e+06 0.00e+00 e 0 200 201 0 446 4.025 5.264 1 U 1.197e+06 0.00e+00 e 0 72 46 0 447 3.934 5.264 1 U 7.745e+05 0.00e+00 e 0 73 46 0 453 4.108 8.743 3 U 1.080e+05 0.00e+00 e 0 12 25 0 454 5.084 8.671 4 U 5.920e+04 0.00e+00 e 0 132 162 0 455 3.361 8.655 3 U 2.578e+05 0.00e+00 e 0 50 77 0 457 2.858 8.198 3 U 1.534e+05 0.00e+00 e 0 134 196 0 458 1.473 8.197 3 U 1.146e+05 0.00e+00 e 0 99 44 0 459 3.937 8.656 3 U 7.024e+04 0.00e+00 e 0 73 77 0 460 4.038 8.198 3 U 2.758e+05 0.00e+00 e 0 146 196 0 461 4.125 8.198 3 U 5.700e+04 0.00e+00 e 0 91 44 0 462 6.909 8.193 4 U 1.954e+05 0.00e+00 e 0 158 196 0 463 7.056 8.194 3 U 1.318e+05 0.00e+00 e 0 180 196 0 465 7.327 8.196 3 U 3.188e+05 0.00e+00 e 0 57 44 0 466 7.406 8.198 4 U 4.460e+05 0.00e+00 e 0 204 196 0 468 4.207 7.985 4 U 6.921e+04 0.00e+00 e 0 79 106 0 469 3.361 7.653 3 U 3.429e+05 0.00e+00 e 0 50 87 0 470 3.004 7.642 3 U 6.485e+04 0.00e+00 e 0 120 139 0 471 2.736 7.643 3 U 1.720e+05 0.00e+00 e 0 121 139 0 472 2.872 7.808 3 U 9.256e+04 0.00e+00 e 0 134 173 0 473 1.446 7.856 3 U 4.135e+04 0.00e+00 e 0 109 130 0 474 1.474 7.655 3 U 4.734e+04 0.00e+00 e 0 99 87 0 475 2.733 7.472 4 U 1.408e+04 0.00e+00 e 0 0 0 0 476 4.116 7.855 3 U 1.583e+05 0.00e+00 e 0 98 130 0 477 4.047 7.808 3 U 5.171e+04 0.00e+00 e 0 146 173 0 478 4.045 7.854 3 U 2.358e+04 0.00e+00 e 0 146 130 0 479 4.042 7.416 4 U 1.268e+05 0.00e+00 e 0 0 0 0 480 2.397 7.984 3 U 2.402e+04 0.00e+00 e 0 0 106 0 481 2.417 7.856 3 U 3.077e+04 0.00e+00 e 0 154 130 0 482 1.471 7.473 4 U 2.746e+04 0.00e+00 e 0 0 0 0 483 1.466 7.323 4 U 2.052e+04 0.00e+00 e 0 0 0 0 484 2.742 7.170 3 U 1.122e+05 0.00e+00 e 0 121 140 0 485 2.872 7.066 3 U 4.819e+05 0.00e+00 e 0 134 180 0 486 2.732 7.068 3 U 5.532e+04 0.00e+00 e 0 0 180 0 487 2.597 7.068 3 U 7.529e+04 0.00e+00 e 0 135 180 0 488 1.386 6.915 4 U 2.658e+04 0.00e+00 e 0 80 126 0 489 1.441 6.913 4 U 3.174e+04 0.00e+00 e 0 109 0 0 490 2.867 6.818 4 U 2.432e+05 0.00e+00 e 0 134 181 0 491 4.539 7.068 3 U 5.432e+05 0.00e+00 e 0 175 180 0 492 4.539 6.818 3 U 4.816e+04 0.00e+00 e 0 175 181 0 493 3.823 7.321 3 U 6.077e+04 0.00e+00 e 0 40 57 0 494 4.118 7.324 3 U 6.935e+04 0.00e+00 e 0 91 57 0 495 4.594 7.326 3 U 2.053e+05 0.00e+00 e 0 18 57 0 497 3.012 7.171 3 U 5.522e+04 0.00e+00 e 0 120 140 0 498 5.264 7.324 3 U 5.694e+04 0.00e+00 e 0 46 57 0 499 4.110 2.600 3 U 2.210e+05 0.00e+00 e 0 98 135 0 500 4.126 3.364 3 U 6.103e+05 0.00e+00 e 0 91 50 0 501 4.483 1.479 3 U 8.786e+05 0.00e+00 e 0 27 99 0 502 4.270 1.479 4 U 6.354e+05 0.00e+00 e 0 63 99 0 503 4.483 8.653 3 U 4.081e+04 0.00e+00 e 0 27 96 0 504 7.793 8.651 3 U 7.375e+04 0.00e+00 e 0 173 144 0 505 7.648 8.653 3 U 1.486e+06 0.00e+00 e 0 87 77 0 509 4.595 4.121 3 U 8.885e+04 0.00e+00 e 0 18 12 0 510 4.590 3.279 3 U 1.324e+05 0.00e+00 e 0 18 92 0 511 4.116 3.399 3 U 5.049e+04 0.00e+00 e 0 12 20 0 516 2.740 1.478 1 U 2.491e+05 0.00e+00 e 0 201 99 0 517 7.327 7.418 1 U 7.179e+06 0.00e+00 e 0 205 204 0 518 4.707 7.418 1 U 5.399e+04 0.00e+00 e 0 198 204 0 519 4.707 7.327 1 U 7.556e+04 0.00e+00 e 0 198 205 0 520 4.039 7.328 1 U 5.516e+04 0.00e+00 e 0 0 0 0 521 2.736 7.418 1 U 1.801e+05 0.00e+00 e 0 0 0 0 522 2.734 7.327 1 U 6.251e+04 0.00e+00 e 0 0 0 0 523 3.300 7.328 1 U 4.552e+04 0.00e+00 e 0 0 0 0 524 4.263 7.987 1 U 7.085e+04 0.00e+00 e 0 63 106 0 525 3.389 6.815 1 U 3.073e+04 0.00e+00 e 0 0 0 0 526 3.389 7.070 1 U 2.951e+04 0.00e+00 e 0 0 0 0 527 3.334 1.477 1 U 4.190e+05 0.00e+00 e 0 0 0 0 528 4.212 1.434 1 U 2.363e+05 0.00e+00 e 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 . . 9.9972 ppm . . . 4.695 . . 30918 1 2 . . H 1 H . . 9.9972 ppm . . . 4.695 . . 30918 1 stop_ save_