data_30922 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30922 _Entry.Title ; NMR structure of EpI-[Y(SO3)15Y]-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. . . 30922 2 K. Rosengren K. J. . . 30922 3 H. Lee H. S. . . 30922 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'CC-C-C framework' . 30922 TOXIN . 30922 alpha-conotoxin . 30922 'alpha4/7 pattern' . 30922 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30922 spectral_peak_list 1 30922 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 41 30922 '15N chemical shifts' 15 30922 '1H chemical shifts' 87 30922 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 . 30922 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7N26 'BMRB Entry Tracking System' 30922 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30922 _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. . . . 30922 1 2 H. Lee H. S. . . 30922 1 3 S. Swaminathan S. . . . 30922 1 4 L. Goodwin L. . . . 30922 1 5 N. Rai N. . . . 30922 1 6 B. Ushay B. . . . 30922 1 7 R. Lewis R. J. . . 30922 1 8 K. Rosengren K. J. . . 30922 1 9 A. Conibear A. C. . . 30922 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30922 _Assembly.ID 1 _Assembly.Name 'Alpha-conotoxin EpI' _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 . . . . . . 30922 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 2 2 SG . 1 . 1 CYS 8 8 SG . . . . . . . . . . . . 30922 1 2 disulfide single . 1 . 1 CYS 3 3 SG . 1 . 1 CYS 16 16 SG . . . . . . . . . . . . 30922 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30922 _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 ; GCCSDPRCNMNNPDYCX ; _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 17 _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 1791.001 _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 . 30922 1 2 . CYS . 30922 1 3 . CYS . 30922 1 4 . SER . 30922 1 5 . ASP . 30922 1 6 . PRO . 30922 1 7 . ARG . 30922 1 8 . CYS . 30922 1 9 . ASN . 30922 1 10 . MET . 30922 1 11 . ASN . 30922 1 12 . ASN . 30922 1 13 . PRO . 30922 1 14 . ASP . 30922 1 15 . TYR . 30922 1 16 . CYS . 30922 1 17 . NH2 . 30922 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 30922 1 . CYS 2 2 30922 1 . CYS 3 3 30922 1 . SER 4 4 30922 1 . ASP 5 5 30922 1 . PRO 6 6 30922 1 . ARG 7 7 30922 1 . CYS 8 8 30922 1 . ASN 9 9 30922 1 . MET 10 10 30922 1 . ASN 11 11 30922 1 . ASN 12 12 30922 1 . PRO 13 13 30922 1 . ASP 14 14 30922 1 . TYR 15 15 30922 1 . CYS 16 16 30922 1 . NH2 17 17 30922 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 30922 _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 . 88764 organism . 'Conus episcopatus' "Bishop's cone" . . Eukaryota Metazoa Conus episcopatus . . . . . . . . . . . . . 30922 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 30922 _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' 30922 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 30922 _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 30922 NH2 N SMILES ACDLabs 10.04 30922 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 30922 NH2 [NH2] SMILES CACTVS 3.341 30922 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 30922 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 30922 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30922 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 30922 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 . 30922 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 30922 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 30922 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 . 30922 NH2 2 . SING N HN2 N N 2 . 30922 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30922 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mg/mL Alpha-conotoxin EpI-[Y(SO3)15Y]-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 EpI-[Y(SO3)15Y]-NH2' 'natural abundance' . . 1 $entity_1 . . 1.0 . . mg/mL . . . . 30922 1 2 DSS 'natural abundance' . . . . . . 10 . . uM . . . . 30922 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 30922 _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 30922 1 pH 6.0 . pH 30922 1 pressure 1 . atm 30922 1 temperature 298 . K 30922 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30922 _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.' . . 30922 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30922 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30922 _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' . . 30922 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30922 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30922 _Software.ID 3 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version v3 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30922 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30922 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 30922 _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 30922 _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 . . . 30922 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 30922 _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 . . . . . . . . . . . . . . . . . 30922 1 2 '1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30922 1 3 '1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30922 1 4 '1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30922 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 30922 _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 . . . . . 30922 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 30922 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 30922 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 30922 _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' . . . 30922 1 2 '1H-1H NOESY' . . . 30922 1 3 '1H-15N HSQC' . . . 30922 1 4 '1H-13C HSQC' . . . 30922 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 GLY HA2 H 1 3.887 0.000 . . . . . A A 1 GLY HA2 . 30922 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.887 0.000 . . . . . A A 1 GLY HA3 . 30922 1 3 . 1 . 1 1 1 GLY CA C 13 43.590 0.000 . . . . . A A 1 GLY CA . 30922 1 4 . 1 . 1 2 2 CYS HA H 1 4.593 0.009 . . . . . A A 2 CYS HA . 30922 1 5 . 1 . 1 2 2 CYS HB2 H 1 2.934 0.001 . . . . . A A 2 CYS HB2 . 30922 1 6 . 1 . 1 2 2 CYS HB3 H 1 3.364 0.009 . . . . . A A 2 CYS HB3 . 30922 1 7 . 1 . 1 2 2 CYS CA C 13 58.348 0.000 . . . . . A A 2 CYS CA . 30922 1 8 . 1 . 1 2 2 CYS CB C 13 42.489 0.001 . . . . . A A 2 CYS CB . 30922 1 9 . 1 . 1 3 3 CYS H H 1 8.699 0.002 . . . . . A A 3 CYS H . 30922 1 10 . 1 . 1 3 3 CYS HA H 1 4.517 0.011 . . . . . A A 3 CYS HA . 30922 1 11 . 1 . 1 3 3 CYS HB2 H 1 2.856 0.008 . . . . . A A 3 CYS HB2 . 30922 1 12 . 1 . 1 3 3 CYS HB3 H 1 3.281 0.005 . . . . . A A 3 CYS HB3 . 30922 1 13 . 1 . 1 3 3 CYS CA C 13 56.533 0.000 . . . . . A A 3 CYS CA . 30922 1 14 . 1 . 1 3 3 CYS CB C 13 37.263 0.000 . . . . . A A 3 CYS CB . 30922 1 15 . 1 . 1 3 3 CYS N N 15 113.167 0.000 . . . . . A A 3 CYS N . 30922 1 16 . 1 . 1 4 4 SER H H 1 8.024 0.001 . . . . . A A 4 SER H . 30922 1 17 . 1 . 1 4 4 SER HA H 1 4.473 0.009 . . . . . A A 4 SER HA . 30922 1 18 . 1 . 1 4 4 SER HB2 H 1 3.934 0.001 . . . . . A A 4 SER HB2 . 30922 1 19 . 1 . 1 4 4 SER HB3 H 1 4.022 0.003 . . . . . A A 4 SER HB3 . 30922 1 20 . 1 . 1 4 4 SER CA C 13 59.174 0.000 . . . . . A A 4 SER CA . 30922 1 21 . 1 . 1 4 4 SER CB C 13 63.337 0.008 . . . . . A A 4 SER CB . 30922 1 22 . 1 . 1 5 5 ASP H H 1 7.956 0.001 . . . . . A A 5 ASP H . 30922 1 23 . 1 . 1 5 5 ASP HA H 1 5.147 0.005 . . . . . A A 5 ASP HA . 30922 1 24 . 1 . 1 5 5 ASP HB2 H 1 2.648 0.003 . . . . . A A 5 ASP HB2 . 30922 1 25 . 1 . 1 5 5 ASP HB3 H 1 3.151 0.009 . . . . . A A 5 ASP HB3 . 30922 1 26 . 1 . 1 5 5 ASP CA C 13 50.640 0.000 . . . . . A A 5 ASP CA . 30922 1 27 . 1 . 1 5 5 ASP CB C 13 43.270 0.014 . . . . . A A 5 ASP CB . 30922 1 28 . 1 . 1 5 5 ASP N N 15 124.389 0.000 . . . . . A A 5 ASP N . 30922 1 29 . 1 . 1 6 6 PRO HA H 1 4.334 0.009 . . . . . A A 6 PRO HA . 30922 1 30 . 1 . 1 6 6 PRO HB2 H 1 1.983 0.003 . . . . . A A 6 PRO HB2 . 30922 1 31 . 1 . 1 6 6 PRO HB3 H 1 2.396 0.004 . . . . . A A 6 PRO HB3 . 30922 1 32 . 1 . 1 6 6 PRO HG2 H 1 2.076 0.004 . . . . . A A 6 PRO HG2 . 30922 1 33 . 1 . 1 6 6 PRO HG3 H 1 2.076 0.004 . . . . . A A 6 PRO HG3 . 30922 1 34 . 1 . 1 6 6 PRO HD2 H 1 3.947 0.004 . . . . . A A 6 PRO HD2 . 30922 1 35 . 1 . 1 6 6 PRO HD3 H 1 4.028 0.006 . . . . . A A 6 PRO HD3 . 30922 1 36 . 1 . 1 6 6 PRO CA C 13 65.046 0.000 . . . . . A A 6 PRO CA . 30922 1 37 . 1 . 1 6 6 PRO CB C 13 32.326 0.011 . . . . . A A 6 PRO CB . 30922 1 38 . 1 . 1 6 6 PRO CG C 13 27.327 0.000 . . . . . A A 6 PRO CG . 30922 1 39 . 1 . 1 6 6 PRO CD C 13 51.041 0.013 . . . . . A A 6 PRO CD . 30922 1 40 . 1 . 1 7 7 ARG H H 1 8.125 0.001 . . . . . A A 7 ARG H . 30922 1 41 . 1 . 1 7 7 ARG HA H 1 4.154 0.006 . . . . . A A 7 ARG HA . 30922 1 42 . 1 . 1 7 7 ARG HB2 H 1 1.828 0.005 . . . . . A A 7 ARG HB2 . 30922 1 43 . 1 . 1 7 7 ARG HB3 H 1 1.893 0.005 . . . . . A A 7 ARG HB3 . 30922 1 44 . 1 . 1 7 7 ARG HG2 H 1 1.638 0.006 . . . . . A A 7 ARG HG2 . 30922 1 45 . 1 . 1 7 7 ARG HG3 H 1 1.638 0.006 . . . . . A A 7 ARG HG3 . 30922 1 46 . 1 . 1 7 7 ARG HD2 H 1 3.210 0.014 . . . . . A A 7 ARG HD2 . 30922 1 47 . 1 . 1 7 7 ARG HD3 H 1 3.210 0.014 . . . . . A A 7 ARG HD3 . 30922 1 48 . 1 . 1 7 7 ARG CA C 13 57.670 0.000 . . . . . A A 7 ARG CA . 30922 1 49 . 1 . 1 7 7 ARG CB C 13 29.696 0.008 . . . . . A A 7 ARG CB . 30922 1 50 . 1 . 1 7 7 ARG CG C 13 27.112 0.000 . . . . . A A 7 ARG CG . 30922 1 51 . 1 . 1 7 7 ARG CD C 13 43.149 0.000 . . . . . A A 7 ARG CD . 30922 1 52 . 1 . 1 7 7 ARG N N 15 116.384 0.000 . . . . . A A 7 ARG N . 30922 1 53 . 1 . 1 8 8 CYS H H 1 8.012 0.001 . . . . . A A 8 CYS H . 30922 1 54 . 1 . 1 8 8 CYS HA H 1 4.305 0.008 . . . . . A A 8 CYS HA . 30922 1 55 . 1 . 1 8 8 CYS HB2 H 1 3.354 0.005 . . . . . A A 8 CYS HB2 . 30922 1 56 . 1 . 1 8 8 CYS HB3 H 1 3.946 0.003 . . . . . A A 8 CYS HB3 . 30922 1 57 . 1 . 1 8 8 CYS CA C 13 59.036 0.000 . . . . . A A 8 CYS CA . 30922 1 58 . 1 . 1 8 8 CYS CB C 13 41.726 0.005 . . . . . A A 8 CYS CB . 30922 1 59 . 1 . 1 8 8 CYS N N 15 120.015 0.000 . . . . . A A 8 CYS N . 30922 1 60 . 1 . 1 9 9 ASN H H 1 8.809 0.001 . . . . . A A 9 ASN H . 30922 1 61 . 1 . 1 9 9 ASN HA H 1 4.475 0.020 . . . . . A A 9 ASN HA . 30922 1 62 . 1 . 1 9 9 ASN HB2 H 1 2.876 0.001 . . . . . A A 9 ASN HB2 . 30922 1 63 . 1 . 1 9 9 ASN HB3 H 1 2.876 0.001 . . . . . A A 9 ASN HB3 . 30922 1 64 . 1 . 1 9 9 ASN HD21 H 1 7.735 0.001 . . . . . A A 9 ASN HD21 . 30922 1 65 . 1 . 1 9 9 ASN HD22 H 1 6.898 0.005 . . . . . A A 9 ASN HD22 . 30922 1 66 . 1 . 1 9 9 ASN CA C 13 55.937 0.000 . . . . . A A 9 ASN CA . 30922 1 67 . 1 . 1 9 9 ASN CB C 13 38.979 0.000 . . . . . A A 9 ASN CB . 30922 1 68 . 1 . 1 9 9 ASN N N 15 121.507 0.000 . . . . . A A 9 ASN N . 30922 1 69 . 1 . 1 9 9 ASN ND2 N 15 112.698 0.003 . . . . . A A 9 ASN ND2 . 30922 1 70 . 1 . 1 10 10 MET H H 1 7.778 0.001 . . . . . A A 10 MET H . 30922 1 71 . 1 . 1 10 10 MET HA H 1 4.189 0.009 . . . . . A A 10 MET HA . 30922 1 72 . 1 . 1 10 10 MET HB2 H 1 2.064 0.003 . . . . . A A 10 MET HB2 . 30922 1 73 . 1 . 1 10 10 MET HB3 H 1 2.064 0.003 . . . . . A A 10 MET HB3 . 30922 1 74 . 1 . 1 10 10 MET HG2 H 1 2.554 0.006 . . . . . A A 10 MET HG2 . 30922 1 75 . 1 . 1 10 10 MET HG3 H 1 2.554 0.006 . . . . . A A 10 MET HG3 . 30922 1 76 . 1 . 1 10 10 MET HE1 H 1 2.043 0.000 . . . . . A A 10 MET HE1 . 30922 1 77 . 1 . 1 10 10 MET HE2 H 1 2.043 0.000 . . . . . A A 10 MET HE2 . 30922 1 78 . 1 . 1 10 10 MET HE3 H 1 2.043 0.000 . . . . . A A 10 MET HE3 . 30922 1 79 . 1 . 1 10 10 MET CA C 13 57.195 0.000 . . . . . A A 10 MET CA . 30922 1 80 . 1 . 1 10 10 MET CB C 13 32.374 0.000 . . . . . A A 10 MET CB . 30922 1 81 . 1 . 1 10 10 MET CG C 13 31.759 0.000 . . . . . A A 10 MET CG . 30922 1 82 . 1 . 1 10 10 MET CE C 13 16.699 0.000 . . . . . A A 10 MET CE . 30922 1 83 . 1 . 1 10 10 MET N N 15 117.217 0.000 . . . . . A A 10 MET N . 30922 1 84 . 1 . 1 11 11 ASN H H 1 7.775 0.002 . . . . . A A 11 ASN H . 30922 1 85 . 1 . 1 11 11 ASN HA H 1 4.693 0.015 . . . . . A A 11 ASN HA . 30922 1 86 . 1 . 1 11 11 ASN HB2 H 1 2.799 0.008 . . . . . A A 11 ASN HB2 . 30922 1 87 . 1 . 1 11 11 ASN HB3 H 1 2.948 0.012 . . . . . A A 11 ASN HB3 . 30922 1 88 . 1 . 1 11 11 ASN HD21 H 1 7.476 0.001 . . . . . A A 11 ASN HD21 . 30922 1 89 . 1 . 1 11 11 ASN HD22 H 1 6.809 0.005 . . . . . A A 11 ASN HD22 . 30922 1 90 . 1 . 1 11 11 ASN CA C 13 53.631 0.000 . . . . . A A 11 ASN CA . 30922 1 91 . 1 . 1 11 11 ASN CB C 13 39.044 0.004 . . . . . A A 11 ASN CB . 30922 1 92 . 1 . 1 11 11 ASN N N 15 116.024 0.000 . . . . . A A 11 ASN N . 30922 1 93 . 1 . 1 11 11 ASN ND2 N 15 111.856 0.006 . . . . . A A 11 ASN ND2 . 30922 1 94 . 1 . 1 12 12 ASN H H 1 7.783 0.001 . . . . . A A 12 ASN H . 30922 1 95 . 1 . 1 12 12 ASN HA H 1 5.154 0.010 . . . . . A A 12 ASN HA . 30922 1 96 . 1 . 1 12 12 ASN HB2 H 1 2.781 0.003 . . . . . A A 12 ASN HB2 . 30922 1 97 . 1 . 1 12 12 ASN HB3 H 1 2.781 0.003 . . . . . A A 12 ASN HB3 . 30922 1 98 . 1 . 1 12 12 ASN HD21 H 1 7.825 0.001 . . . . . A A 12 ASN HD21 . 30922 1 99 . 1 . 1 12 12 ASN HD22 H 1 7.128 0.002 . . . . . A A 12 ASN HD22 . 30922 1 100 . 1 . 1 12 12 ASN CA C 13 51.861 0.000 . . . . . A A 12 ASN CA . 30922 1 101 . 1 . 1 12 12 ASN CB C 13 39.929 0.000 . . . . . A A 12 ASN CB . 30922 1 102 . 1 . 1 12 12 ASN N N 15 118.837 0.000 . . . . . A A 12 ASN N . 30922 1 103 . 1 . 1 12 12 ASN ND2 N 15 116.292 0.009 . . . . . A A 12 ASN ND2 . 30922 1 104 . 1 . 1 13 13 PRO HA H 1 4.430 0.016 . . . . . A A 13 PRO HA . 30922 1 105 . 1 . 1 13 13 PRO HB2 H 1 1.979 0.004 . . . . . A A 13 PRO HB2 . 30922 1 106 . 1 . 1 13 13 PRO HB3 H 1 2.305 0.009 . . . . . A A 13 PRO HB3 . 30922 1 107 . 1 . 1 13 13 PRO HG2 H 1 2.033 0.005 . . . . . A A 13 PRO HG2 . 30922 1 108 . 1 . 1 13 13 PRO HG3 H 1 2.033 0.005 . . . . . A A 13 PRO HG3 . 30922 1 109 . 1 . 1 13 13 PRO HD2 H 1 3.595 0.002 . . . . . A A 13 PRO HD2 . 30922 1 110 . 1 . 1 13 13 PRO HD3 H 1 3.718 0.048 . . . . . A A 13 PRO HD3 . 30922 1 111 . 1 . 1 13 13 PRO CA C 13 64.872 0.000 . . . . . A A 13 PRO CA . 30922 1 112 . 1 . 1 13 13 PRO CB C 13 31.654 0.019 . . . . . A A 13 PRO CB . 30922 1 113 . 1 . 1 13 13 PRO CG C 13 27.312 0.000 . . . . . A A 13 PRO CG . 30922 1 114 . 1 . 1 13 13 PRO CD C 13 50.640 0.000 . . . . . A A 13 PRO CD . 30922 1 115 . 1 . 1 14 14 ASP H H 1 8.429 0.002 . . . . . A A 14 ASP H . 30922 1 116 . 1 . 1 14 14 ASP HA H 1 4.446 0.010 . . . . . A A 14 ASP HA . 30922 1 117 . 1 . 1 14 14 ASP HB2 H 1 2.575 0.011 . . . . . A A 14 ASP HB2 . 30922 1 118 . 1 . 1 14 14 ASP HB3 H 1 2.629 0.011 . . . . . A A 14 ASP HB3 . 30922 1 119 . 1 . 1 14 14 ASP CA C 13 55.950 0.000 . . . . . A A 14 ASP CA . 30922 1 120 . 1 . 1 14 14 ASP CB C 13 40.210 0.002 . . . . . A A 14 ASP CB . 30922 1 121 . 1 . 1 14 14 ASP N N 15 118.105 0.000 . . . . . A A 14 ASP N . 30922 1 122 . 1 . 1 15 15 TYR H H 1 7.747 0.002 . . . . . A A 15 TYR H . 30922 1 123 . 1 . 1 15 15 TYR HA H 1 4.466 0.011 . . . . . A A 15 TYR HA . 30922 1 124 . 1 . 1 15 15 TYR HB2 H 1 3.020 0.008 . . . . . A A 15 TYR HB2 . 30922 1 125 . 1 . 1 15 15 TYR HB3 H 1 3.106 0.003 . . . . . A A 15 TYR HB3 . 30922 1 126 . 1 . 1 15 15 TYR HD1 H 1 7.089 0.001 . . . . . A A 15 TYR HD1 . 30922 1 127 . 1 . 1 15 15 TYR HD2 H 1 7.089 0.001 . . . . . A A 15 TYR HD2 . 30922 1 128 . 1 . 1 15 15 TYR HE1 H 1 6.796 0.005 . . . . . A A 15 TYR HE1 . 30922 1 129 . 1 . 1 15 15 TYR HE2 H 1 6.796 0.005 . . . . . A A 15 TYR HE2 . 30922 1 130 . 1 . 1 15 15 TYR CA C 13 58.805 0.000 . . . . . A A 15 TYR CA . 30922 1 131 . 1 . 1 15 15 TYR CB C 13 39.495 0.007 . . . . . A A 15 TYR CB . 30922 1 132 . 1 . 1 15 15 TYR CD1 C 13 133.191 0.000 . . . . . A A 15 TYR CD1 . 30922 1 133 . 1 . 1 15 15 TYR CE1 C 13 118.302 0.000 . . . . . A A 15 TYR CE1 . 30922 1 134 . 1 . 1 15 15 TYR N N 15 118.913 0.000 . . . . . A A 15 TYR N . 30922 1 135 . 1 . 1 16 16 CYS H H 1 8.117 0.001 . . . . . A A 16 CYS H . 30922 1 136 . 1 . 1 16 16 CYS HA H 1 4.684 0.011 . . . . . A A 16 CYS HA . 30922 1 137 . 1 . 1 16 16 CYS HB2 H 1 2.806 0.010 . . . . . A A 16 CYS HB2 . 30922 1 138 . 1 . 1 16 16 CYS HB3 H 1 3.273 0.010 . . . . . A A 16 CYS HB3 . 30922 1 139 . 1 . 1 16 16 CYS CA C 13 54.109 0.000 . . . . . A A 16 CYS CA . 30922 1 140 . 1 . 1 16 16 CYS CB C 13 39.526 0.040 . . . . . A A 16 CYS CB . 30922 1 141 . 1 . 1 16 16 CYS N N 15 116.606 0.000 . . . . . A A 16 CYS N . 30922 1 142 . 1 . 1 17 17 NH2 N N 15 108.168 0.000 . . . . . A A 17 NH2 N . 30922 1 143 . 1 . 1 17 17 NH2 HN1 H 1 7.250 0.000 . . . . . A A 17 NH2 HN1 . 30922 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 30922 _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 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161 8.014 1.828 1 U 3.792705E+08 0.000000E+00 e 0 103 79 #QU 0.931 #SUP 0.93 162 8.014 4.153 1 U 1.540298E+08 0.000000E+00 e 0 103 76 #QU 0.988 #SUP 0.99 163 8.116 7.089 1 U 1.091334E+08 0.000000E+00 e 0 237 219 #QU 0.998 #SUP 1.00 164 8.118 7.248 1 U 2.101939E+08 0.000000E+00 e 0 237 244 #QU 0.928 #SUP 0.93 165 8.116 7.297 1 U 5.410505E+07 0.000000E+00 e 0 237 245 #QU 0.915 #SUP 0.92 166 8.118 7.748 1 U 6.916678E+08 0.000000E+00 e 0 237 212 #QU 0.787 #SUP 0.79 167 8.119 3.107 1 U 2.025002E+08 0.000000E+00 e 0 237 216 #QU 0.974 #SUP 0.97 168 8.117 3.021 1 U 3.055369E+08 0.000000E+00 e 0 237 217 #QU 0.942 #SUP 0.94 169 7.308 2.807 1 U 3.077458E+07 0.000000E+00 e 0 245 242 #QU 0.902 #SUP 0.90 170 7.252 2.809 1 U 7.141959E+07 0.000000E+00 e 0 244 242 #QU 0.976 #SUP 0.98 171 7.308 3.277 1 U 2.450065E+07 0.000000E+00 e 0 245 241 #QU 0.900 #SUP 0.90 172 7.252 3.276 1 U 3.623244E+07 0.000000E+00 e 0 244 241 #QU 0.976 #SUP 0.98 173 7.306 4.703 1 U 8.027862E+07 0.000000E+00 e 0 245 239 #QU 0.556 #SUP 0.56 174 7.251 4.701 1 U 7.849626E+07 0.000000E+00 e 0 244 239 #QU 0.628 #SUP 0.63 175 6.901 3.279 1 U 2.063729E+08 0.000000E+00 e 0 125 241 #QU 0.849 #SUP 0.85 176 6.903 2.808 1 U 6.368493E+07 0.000000E+00 e 0 125 242 #QU 0.927 #SUP 0.93 177 2.810 4.457 1 U 9.542679E+07 0.000000E+00 e 0 242 116 #QU 0.424 #SUP 0.42 178 2.813 4.309 1 U 3.747346E+07 0.000000E+00 e 0 155 105 #QU 0.589 #SUP 0.59 179 7.959 4.483 1 U 3.858109E+08 0.000000E+00 e 0 44 34 #QU 0.833 #SUP 0.83 180 7.957 4.026 1 U 1.227987E+08 0.000000E+00 e 0 44 36 #QU 0.875 #SUP 0.87 181 7.956 3.939 1 U 1.823098E+08 0.000000E+00 e 0 44 37 #VC 0.55006 #QU 0.951 #SUP 0.99 44 107 #VC 0.44994 #QU 0.706 #SUP 0.99 182 8.016 5.154 1 U 2.523802E+07 0.000000E+00 e 0 103 46 #QU 0.885 #SUP 0.89 183 8.014 3.155 1 U 2.200844E+08 0.000000E+00 e 0 103 48 #QU 0.796 #SUP 0.80 184 8.015 2.645 1 U 6.727907E+07 0.000000E+00 e 0 103 49 #QU 0.954 #SUP 0.95 185 7.957 3.358 1 U 7.651158E+07 0.000000E+00 e 0 44 108 #QU 0.659 #SUP 0.66 186 7.827 4.311 1 U 1.040695E+08 0.000000E+00 e 0 176 105 #QU 0.871 #SUP 0.87 187 7.778 4.310 1 U 8.162747E+07 0.000000E+00 e 0 150 105 #VC 0.51000 #QU 0.760 #SUP 0.97 166 105 #VC 0.49000 #QU 0.868 #SUP 0.97 188 7.128 4.307 1 U 4.617389E+07 0.000000E+00 e 0 177 105 #QU 0.988 #SUP 0.99 189 7.096 3.364 1 U 6.223353E+07 0.000000E+00 e 0 219 14 #QU 0.782 #SUP 0.78 190 6.804 3.365 3 U 8.982096E+06 0.000000E+00 e 0 220 14 #QU 0.836 #SUP 0.84 191 3.158 3.948 1 U 2.070697E+08 0.000000E+00 e 0 48 107 #QU 0.743 #SUP 0.74 192 2.943 4.309 1 U 6.684838E+07 0.000000E+00 e 0 154 105 #QU 0.874 #SUP 0.87 193 2.942 3.948 1 U 6.343771E+07 0.000000E+00 e 0 15 107 #QU 0.670 #SUP 0.67 194 2.641 3.953 1 U 3.262397E+07 0.000000E+00 e 0 49 69 #VC 0.50520 #QU 0.835 #SUP 0.97 49 107 #VC 0.49480 #QU 0.817 #SUP 0.97 195 7.828 5.161 1 U 2.145706E+07 0.000000E+00 e 0 176 168 #QU 0.904 #SUP 0.90 196 4.028 5.149 1 U 1.401003E+09 0.000000E+00 e 0 68 46 #QU 0.994 #SUP 0.99 197 3.952 5.149 1 U 9.964864E+08 0.000000E+00 e 0 69 46 #QU 0.933 #SUP 0.93 198 1.990 5.153 1 U 3.723641E+07 0.000000E+00 e 0 61 46 #QU 0.612 #SUP 0.61 199 2.654 4.601 1 U 2.000778E+06 0.000000E+00 e 0 49 12 #QU 0.815 #SUP 0.81 200 3.158 4.604 1 U 8.431007E+07 0.000000E+00 e 0 48 12 #QU 0.585 #SUP 0.59 201 2.648 3.352 1 U 1.932436E+06 0.000000E+00 e 0 49 108 #QU 0.992 #SUP 0.99 202 7.782 3.716 1 U 7.607456E+07 0.000000E+00 e 0 166 193 #QU 0.993 #SUP 0.99 203 7.781 3.594 1 U 2.611977E+08 0.000000E+00 e 0 166 194 #QU 0.909 #SUP 0.91 204 7.748 5.164 1 U 2.608562E+07 0.000000E+00 e 0 212 168 #QU 0.826 #SUP 0.83 205 6.811 5.155 1 U 1.568329E+07 0.000000E+00 e 0 220 168 #QU 0.516 #SUP 0.52 206 7.827 2.766 1 U 7.535501E+08 0.000000E+00 e 0 176 172 #QU 0.691 #SUP 0.69 207 7.747 2.786 2 U 2.388862E+08 0.000000E+00 e 0 212 172 #QU 0.737 #SUP 0.74 208 7.129 2.773 1 U 2.429440E+08 0.000000E+00 e 0 177 172 #QU 0.900 #SUP 0.90 209 7.089 2.777 1 U 3.619028E+08 0.000000E+00 e 0 219 172 #QU 0.629 #SUP 0.63 210 3.717 5.160 1 U 7.666819E+08 0.000000E+00 e 0 193 168 #QU 0.943 #SUP 0.94 211 3.599 5.159 1 U 7.400279E+08 0.000000E+00 e 0 194 168 #QU 0.923 #SUP 0.92 212 2.787 4.309 1 U 8.365975E+07 0.000000E+00 e 0 172 105 #QU 0.818 #SUP 0.82 213 2.779 3.719 1 U 3.425958E+07 0.000000E+00 e 0 172 193 #QU 0.989 #SUP 0.99 214 2.779 3.587 1 U 2.035210E+07 0.000000E+00 e 0 172 194 #QU 0.894 #SUP 0.89 215 7.778 7.132 1 U 2.563821E+08 0.000000E+00 e 0 166 177 #QU 0.847 #SUP 0.85 216 7.477 2.951 1 U 8.174515E+07 0.000000E+00 e 0 160 154 #QU 0.983 #SUP 0.98 217 7.478 2.796 1 U 1.841384E+08 0.000000E+00 e 0 160 155 #QU 0.976 #SUP 0.98 218 7.128 2.953 1 U 7.658477E+07 0.000000E+00 e 0 177 154 #QU 0.900 #SUP 0.90 219 6.811 2.794 1 U 1.872265E+08 0.000000E+00 e 0 161 155 #VC 0.68630 #QU 0.951 #SUP 0.97 220 172 #VC 0.31370 #QU 0.344 #SUP 0.97 220 6.806 2.947 1 U 1.726264E+08 0.000000E+00 e 0 161 154 #QU 0.976 #SUP 0.98 221 3.715 4.706 1 U 5.578343E+07 0.000000E+00 e 0 193 152 #QU 0.736 #SUP 0.74 222 3.593 4.706 1 U 1.314235E+08 0.000000E+00 e 0 194 152 #QU 0.640 #SUP 0.64 223 2.064 5.158 1 U 2.152359E+07 0.000000E+00 e 0 66 46 #QU 0.575 #SUP 0.57 224 7.091 3.108 1 U 1.805685E+09 0.000000E+00 e 0 219 216 #QU 0.984 #SUP 0.98 225 7.093 3.019 1 U 3.452901E+09 0.000000E+00 e 0 219 217 #QU 0.959 #SUP 0.96 226 6.807 3.117 1 U 4.061468E+07 0.000000E+00 e 0 220 216 #QU 0.609 #SUP 0.61 227 6.807 3.020 1 U 5.529323E+07 0.000000E+00 e 0 220 217 #QU 0.739 #SUP 0.74 228 3.023 3.108 1 U 9.527875E+09 0.000000E+00 e 0 217 216 #QU 0.972 #SUP 0.97 229 7.827 2.948 1 U 6.987697E+07 0.000000E+00 e 0 176 154 #QU 0.912 #SUP 0.91 230 7.128 3.107 3 U 1.435950E+07 0.000000E+00 e 0 177 216 #QU 0.750 #SUP 0.75 231 7.735 7.079 1 U 3.582733E+08 0.000000E+00 e 0 212 219 #QU 0.585 #SUP 0.58 232 7.735 4.521 1 U 1.095645E+08 0.000000E+00 e 0 124 23 #QU 0.763 #SUP 0.76 233 6.902 4.522 1 U 7.701005E+07 0.000000E+00 e 0 125 23 #QU 0.825 #SUP 0.82 234 6.899 4.466 1 U 5.128516E+07 0.000000E+00 e 0 125 116 #QU 0.876 #SUP 0.88 235 7.738 3.279 1 U 1.786751E+08 0.000000E+00 e 0 124 241 #QU 0.855 #SUP 0.85 236 6.900 4.337 1 U 2.425693E+07 0.000000E+00 e 0 125 58 #QU 0.973 #SUP 0.97 237 7.778 4.340 1 U 5.501291E+07 0.000000E+00 e 0 130 58 #QU 0.779 #SUP 0.78 238 7.477 4.329 1 U 4.591807E+07 0.000000E+00 e 0 160 105 #QU 0.264 #SUP 0.26 240 7.477 2.052 1 U 2.774580E+07 0.000000E+00 e 0 160 136 #QU 0.762 #SUP 0.76 241 6.809 2.044 1 U 4.924676E+07 0.000000E+00 e 0 161 136 #QU 0.441 #SUP 0.44 242 7.088 2.948 1 U 8.687589E+07 0.000000E+00 e 0 219 15 #QU 0.417 #SUP 0.42 243 7.089 2.574 1 U 1.730733E+08 0.000000E+00 e 0 219 204 #QU 0.815 #SUP 0.81 244 6.800 2.566 1 U 4.212266E+07 0.000000E+00 e 0 161 140 #QU 0.608 #SUP 0.61 245 3.952 4.601 1 U 1.229320E+08 0.000000E+00 e 0 107 12 #QU 0.693 #SUP 0.69 246 2.651 4.035 1 U 7.671342E+04 0.000000E+00 e 0 49 36 #VC 0.45215 #QU 0.639 #SUP 0.97 49 68 #VC 0.54785 #QU 0.904 #SUP 0.97 ; 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 . . 30922 1 2 . . H 1 H . . 9.9972 ppm . . . 4.695 . . 30922 1 stop_ save_