data_34620 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34620 _Entry.Title ; Oxytocin NMR solution structure ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-05-04 _Entry.Accession_date 2021-05-04 _Entry.Last_release_date 2021-06-11 _Entry.Original_release_date 2021-06-11 _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 D. Shalev D. E. . . 34620 2 I. Alshanski I. . . . 34620 3 S. Yitzchaik S. . . . 34620 4 M. Hurevich M. . . . 34620 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID HORMONE . 34620 cyclic . 34620 'disulfide bond' . 34620 'natural peptide' . 34620 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34620 spectral_peak_list 1 34620 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 65 34620 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 . . 2021-10-08 . original BMRB . 34620 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7OFG 'BMRB Entry Tracking System' 34620 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34620 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34459989 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Determining the structure and binding mechanism of oxytocin-Cu 2+ complex using paramagnetic relaxation enhancement NMR analysis ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Inorg. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 26 _Citation.Journal_issue 7 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1432-1327 _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 809 _Citation.Page_last 815 _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 I. Alshanski I. . . . 34620 1 2 D. Shalev D. E. . . 34620 1 3 S. Yitzchaik S. . . . 34620 1 4 M. Hurevich M. . . . 34620 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34620 _Assembly.ID 1 _Assembly.Name Oxytocin _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 . . . . . . 34620 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 1 1 SG . 1 . 1 CYS 6 6 SG . . . . . . . . . . . . 34620 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34620 _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 ; CYIQNCPLGX ; _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 10 _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 1008.196 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Amidated C-terminus, Cys-Cys disulfide bond.' _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 . CYS . 34620 1 2 . TYR . 34620 1 3 . ILE . 34620 1 4 . GLN . 34620 1 5 . ASN . 34620 1 6 . CYS . 34620 1 7 . PRO . 34620 1 8 . LEU . 34620 1 9 . GLY . 34620 1 10 . NH2 . 34620 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 . CYS 1 1 34620 1 . TYR 2 2 34620 1 . ILE 3 3 34620 1 . GLN 4 4 34620 1 . ASN 5 5 34620 1 . CYS 6 6 34620 1 . PRO 7 7 34620 1 . LEU 8 8 34620 1 . GLY 9 9 34620 1 . NH2 10 10 34620 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 34620 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 34620 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 34620 _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' . . . . . . . . . . . . . . . . 34620 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 34620 _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 34620 NH2 N SMILES ACDLabs 10.04 34620 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 34620 NH2 [NH2] SMILES CACTVS 3.341 34620 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 34620 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 34620 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34620 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 34620 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 . 34620 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 34620 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 34620 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 . 34620 NH2 2 . SING N HN2 N N 2 . 34620 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34620 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '5 mM ammonium acetate, 3.3 mM Oxytocin, 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 'ammonium acetate' 'natural abundance' . . . . . . 5 . . mM 0.5 . . . 34620 1 2 Oxytocin 'natural abundance' 1 $assembly 1 $entity_1 . . 3.3 . . mM 0.2 . . . 34620 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 34620 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.00665 . M 34620 1 pH 6.7 0.1 pH 34620 1 pressure 1 . atm 34620 1 temperature 297.3 0.1 K 34620 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34620 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version 3.6.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34620 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 34620 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34620 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version 1.470 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Lee, W.; Tonelli, M.; Markley, J. L.' . . 34620 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34620 2 'peak picking' . 34620 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34620 _Software.ID 3 _Software.Type . _Software.Name CNS _Software.Version 3.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 34620 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34620 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34620 _Software.ID 4 _Software.Type . _Software.Name 'UCSF Chimera' _Software.Version 1.14 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Pettersen, E. F.; Goddard, T. D.; Huang, C. C.; Couch, G. S.; Greenblatt, D. M.; Meng, E. C.; Ferrin, T. E.' . . 34620 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 34620 4 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 34620 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details XYZ-gradients _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE II' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500.13 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 34620 _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 II' . 500.13 . . . 34620 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 34620 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34620 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34620 1 3 '2D 1H-1H ROESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34620 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 34620 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.815 internal direct 1 . . . . . 34620 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 34620 _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 0.01 _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 'STD all peaks of same ID' _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H COSY' . . . 34620 1 2 '2D 1H-1H TOCSY' . . . 34620 1 3 '2D 1H-1H ROESY' . . . 34620 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 CYS H H 1 8.41 0.0002 . 1 . . . . A 1 CYS H1 . 34620 1 2 . 1 . 1 1 1 CYS HA H 1 4.70 0.0002 . 1 . . . . A 1 CYS HA . 34620 1 3 . 1 . 1 1 1 CYS HB2 H 1 2.86 0 . 1 . . . . A 1 CYS HB2 . 34620 1 4 . 1 . 1 1 1 CYS HB3 H 1 2.86 0 . 1 . . . . A 1 CYS HB3 . 34620 1 5 . 1 . 1 1 1 CYS HG H 1 4.8 0 . 9 . . . . A 1 CYS HG . 34620 1 6 . 1 . 1 2 2 TYR H H 1 8.25 0.0016 . 1 . . . . A 2 TYR H . 34620 1 7 . 1 . 1 2 2 TYR HA H 1 4.86 0.0049 . 1 . . . . A 2 TYR HA . 34620 1 8 . 1 . 1 2 2 TYR HB2 H 1 3.27 0.0027 . 2 . . . . A 2 TYR HB2 . 34620 1 9 . 1 . 1 2 2 TYR HB3 H 1 3.00 0.0086 . 2 . . . . A 2 TYR HB3 . 34620 1 10 . 1 . 1 2 2 TYR HD1 H 1 7.25 0.0005 . 3 . . . . A 2 TYR HD1 . 34620 1 11 . 1 . 1 2 2 TYR HD2 H 1 7.25 0.0005 . 3 . . . . A 2 TYR HD2 . 34620 1 12 . 1 . 1 2 2 TYR HE1 H 1 6.91 0.0000 . 3 . . . . A 2 TYR HE1 . 34620 1 13 . 1 . 1 2 2 TYR HE2 H 1 6.91 0.0000 . 3 . . . . A 2 TYR HE2 . 34620 1 14 . 1 . 1 2 2 TYR HH H 1 4.8 0 . 9 . . . . A 2 TYR HH . 34620 1 15 . 1 . 1 3 3 ILE H H 1 7.85 0.0016 . 1 . . . . A 3 ILE H . 34620 1 16 . 1 . 1 3 3 ILE HA H 1 4.22 0.0002 . 1 . . . . A 3 ILE HA . 34620 1 17 . 1 . 1 3 3 ILE HB H 1 2.00 0.0002 . 1 . . . . A 3 ILE HB . 34620 1 18 . 1 . 1 3 3 ILE HG12 H 1 1.09 0.0000 . 2 . . . . A 3 ILE HG12 . 34620 1 19 . 1 . 1 3 3 ILE HG13 H 1 1.30 0.0019 . 2 . . . . A 3 ILE HG13 . 34620 1 20 . 1 . 1 3 3 ILE HG21 H 1 0.94 0.0037 . 4 . . . . A 3 ILE HG21 . 34620 1 21 . 1 . 1 3 3 ILE HG22 H 1 0.94 0.0037 . 4 . . . . A 3 ILE HG22 . 34620 1 22 . 1 . 1 3 3 ILE HG23 H 1 0.94 0.0037 . 4 . . . . A 3 ILE HG23 . 34620 1 23 . 1 . 1 3 3 ILE HD11 H 1 0.94 0.0037 . 4 . . . . A 3 ILE HD11 . 34620 1 24 . 1 . 1 3 3 ILE HD12 H 1 0.94 0.0037 . 4 . . . . A 3 ILE HD12 . 34620 1 25 . 1 . 1 3 3 ILE HD13 H 1 0.94 0.0037 . 4 . . . . A 3 ILE HD13 . 34620 1 26 . 1 . 1 4 4 GLN H H 1 8.22 0.0014 . 1 . . . . A 4 GLN H . 34620 1 27 . 1 . 1 4 4 GLN HA H 1 4.16 0.0037 . 1 . . . . A 4 GLN HA . 34620 1 28 . 1 . 1 4 4 GLN HB2 H 1 2.11 0.002 . 1 . . . . A 4 GLN HB2 . 34620 1 29 . 1 . 1 4 4 GLN HB3 H 1 2.11 0.002 . 1 . . . . A 4 GLN HB3 . 34620 1 30 . 1 . 1 4 4 GLN HG2 H 1 2.44 0.0017 . 1 . . . . A 4 GLN HG2 . 34620 1 31 . 1 . 1 4 4 GLN HG3 H 1 2.44 0.0017 . 1 . . . . A 4 GLN HG3 . 34620 1 32 . 1 . 1 4 4 GLN HE21 H 1 7.60 0 . 2 . . . . A 4 GLN HE21 . 34620 1 33 . 1 . 1 4 4 GLN HE22 H 1 6.96 0 . 2 . . . . A 4 GLN HE22 . 34620 1 34 . 1 . 1 5 5 ASN H H 1 8.34 0.0014 . 1 . . . . A 5 ASN H . 34620 1 35 . 1 . 1 5 5 ASN HA H 1 4.74 0.0012 . 1 . . . . A 5 ASN HA . 34620 1 36 . 1 . 1 5 5 ASN HB2 H 1 2.88 0.0002 . 1 . . . . A 5 ASN HB2 . 34620 1 37 . 1 . 1 5 5 ASN HB3 H 1 2.88 0.0002 . 1 . . . . A 5 ASN HB3 . 34620 1 38 . 1 . 1 5 5 ASN HD21 H 1 7.65 0 . 2 . . . . A 5 ASN HD21 . 34620 1 39 . 1 . 1 5 5 ASN HD22 H 1 6.96 0 . 2 . . . . A 5 ASN HD22 . 34620 1 40 . 1 . 1 6 6 CYS H H 1 7.92 0.0007 . 1 . . . . A 6 CYS H . 34620 1 41 . 1 . 1 6 6 CYS HA H 1 4.61 0 . 1 . . . . A 6 CYS HA . 34620 1 42 . 1 . 1 6 6 CYS HB2 H 1 3.15 0 . 2 . . . . A 6 CYS HB2 . 34620 1 43 . 1 . 1 6 6 CYS HB3 H 1 3.00 0 . 2 . . . . A 6 CYS HB3 . 34620 1 44 . 1 . 1 6 6 CYS HG H 1 4.8 0 . 9 . . . . A 6 CYS HG . 34620 1 45 . 1 . 1 7 7 PRO HA H 1 4.49 0 . 1 . . . . A 7 PRO HA . 34620 1 46 . 1 . 1 7 7 PRO HB2 H 1 1.98 0.005 . 2 . . . . A 7 PRO HB2 . 34620 1 47 . 1 . 1 7 7 PRO HB3 H 1 2.33 0.0045 . 2 . . . . A 7 PRO HB3 . 34620 1 48 . 1 . 1 7 7 PRO HG2 H 1 2.08 0.0017 . 1 . . . . A 7 PRO HG2 . 34620 1 49 . 1 . 1 7 7 PRO HG3 H 1 2.08 0.0017 . 1 . . . . A 7 PRO HG3 . 34620 1 50 . 1 . 1 7 7 PRO HD2 H 1 3.77 0.0047 . 1 . . . . A 7 PRO HD2 . 34620 1 51 . 1 . 1 7 7 PRO HD3 H 1 3.77 0.0047 . 1 . . . . A 7 PRO HD3 . 34620 1 52 . 1 . 1 8 8 LEU H H 1 8.51 0.0006 . 1 . . . . A 8 LEU H . 34620 1 53 . 1 . 1 8 8 LEU HA H 1 4.35 0.0002 . 1 . . . . A 8 LEU HA . 34620 1 54 . 1 . 1 8 8 LEU HB2 H 1 1.72 0 . 1 . . . . A 8 LEU HB2 . 34620 1 55 . 1 . 1 8 8 LEU HB3 H 1 1.72 0 . 1 . . . . A 8 LEU HB3 . 34620 1 56 . 1 . 1 8 8 LEU HG H 1 1.67 0 . 1 . . . . A 8 LEU HG . 34620 1 57 . 1 . 1 8 8 LEU HD11 H 1 0.97 0 . 1 . . . . A 8 LEU HD11 . 34620 1 58 . 1 . 1 8 8 LEU HD12 H 1 0.97 0 . 1 . . . . A 8 LEU HD12 . 34620 1 59 . 1 . 1 8 8 LEU HD13 H 1 0.97 0 . 1 . . . . A 8 LEU HD13 . 34620 1 60 . 1 . 1 8 8 LEU HD21 H 1 0.93 0 . 1 . . . . A 8 LEU HD21 . 34620 1 61 . 1 . 1 8 8 LEU HD22 H 1 0.93 0 . 1 . . . . A 8 LEU HD22 . 34620 1 62 . 1 . 1 8 8 LEU HD23 H 1 0.93 0 . 1 . . . . A 8 LEU HD23 . 34620 1 63 . 1 . 1 9 9 GLY H H 1 8.43 0.0002 . 1 . . . . A 9 GLY H . 34620 1 64 . 1 . 1 9 9 GLY HA2 H 1 3.97 0.0022 . 2 . . . . A 9 GLY HA2 . 34620 1 65 . 1 . 1 9 9 GLY HA3 H 1 3.92 0.00014 . 2 . . . . A 9 GLY HA3 . 34620 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 34620 _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 3 _Spectral_peak_list.Experiment_name '2D 1H-1H ROESY' _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 ; Assignment w1 w2 Dev w1 Dev w2 C1HA-HN 4.695 8.412 +0.000 +0.000 C1HA-C6HN 4.694 7.921 -0.000 -0.000 C1HB*-HN 2.862 8.412 +0.000 +0.000 Y2HA-HN 4.857 8.252 -0.005 +0.003 Y2HA-P7HD* 4.867 3.774 +0.005 +0.000 Y2HBd-HD* 3.261 7.249 -0.004 +0.000 Y2HBd-HN 3.261 8.248 -0.003 -0.001 Y2HBd-I3HN 3.258 7.854 -0.007 +0.001 Y2HBd-P7HD* 3.280 3.765 +0.015 -0.009 Y2HBu-HD* 2.998 7.248 -0.003 -0.000 Y2HBu-HN 3.002 8.248 +0.001 -0.001 Y2HBu-I3HN 3.005 7.850 +0.004 -0.004 I3HA-Y2HBu 4.220 2.999 +0.002 -0.002 I3HA-Y2HN 4.221 8.247 +0.002 -0.002 I3HA-HN 4.217 7.855 -0.002 +0.001 I3HA-Q4HN 4.216 8.215 -0.003 +0.000 I3HB-HN 1.996 7.854 -0.000 +0.001 I3HB-Q4HN 1.997 8.215 +0.000 +0.000 I3HB-N5HN 1.997 8.340 +0.000 +0.000 I3HG1d-HN 1.301 7.854 -0.001 +0.000 I3HG1d-Q4HN 1.305 8.216 +0.003 +0.001 I3HG1d-N5HN 1.301 8.341 -0.001 +0.000 I3HG1u-HN 1.087 7.854 +0.000 +0.000 I3HG2D*-HN 0.938 7.854 +0.002 +0.000 I3HG2D*-Q4HN 0.938 8.216 +0.003 +0.000 I3HG2D*-N5HN 0.930 8.338 -0.005 -0.003 Q4HA-C1HN 4.168 8.412 +0.006 -0.000 Q4HA-Y2HN 4.161 8.250 -0.001 +0.001 Q4HA-HN 4.159 8.212 -0.003 -0.003 Q4HA-N5HN 4.159 8.341 -0.003 +0.000 Q4HB*-HN 2.109 8.215 -0.002 -0.000 Q4HB*-N5HN 2.114 8.341 +0.002 +0.000 Q4HG*-HEd 2.435 7.596 -0.002 +0.000 Q4HG*-HEu 2.439 6.957 +0.002 +0.000 Q4HG*-HN 2.435 8.216 -0.002 +0.001 Q4HG*-N5HN 2.437 8.341 +0.001 +0.000 N5HA-Y2HN 4.736 8.251 +0.000 +0.002 N5HA-HN 4.738 8.343 +0.002 +0.002 N5HB*-HA 2.881 4.735 +0.000 -0.002 N5HB*-HN 2.880 8.341 -0.000 +0.000 N5HB*-Y2HN 2.879 8.249 +0.000 +0.000 N5HB*-HD2d 2.879 7.646 +0.000 +0.000 N5HB*-HD2u 2.879 6.957 +0.000 +0.000 C6HA-HN 4.611 7.921 +0.000 -0.001 C6HBd-HN 3.145 7.923 +0.000 +0.001 C6HBu-HN 2.995 7.921 +0.000 -0.000 P7HA-HD* 4.486 3.780 +0.000 +0.006 P7HA-L8HN 4.486 8.508 +0.000 +0.000 P7HG*-HD* 2.080 3.777 +0.002 +0.003 P7HG*-L8HN 2.077 8.508 -0.002 +0.000 P7HGd-HD* 2.336 3.775 +0.004 +0.001 P7HGd-L8HN 2.327 8.508 -0.005 +0.000 P7HGu-HD* 1.980 3.773 +0.005 -0.001 P7HGu-L8HN 1.970 8.508 -0.005 +0.000 L8HA-HN 4.351 8.508 +0.000 +0.001 L8HA-G9HN 4.350 8.430 -0.000 -0.000 L8HB*-HN 1.719 8.508 +0.000 +0.000 L8HDd*-HN 0.974 8.506 +0.000 -0.001 L8HDu*-HN 0.933 8.506 +0.000 -0.001 L8HG-HN 1.666 8.508 +0.000 +0.001 G9HAd-HN 3.969 8.430 +0.002 -0.000 G9HAd-HTd 3.968 7.444 +0.001 +0.000 G9HAd-HTu 3.964 7.125 -0.003 +0.001 G9HAu-HN 3.918 8.431 -0.002 +0.000 G9HAu-HTd 3.919 7.444 -0.000 +0.000 G9HAu-HTu 3.921 7.123 +0.002 -0.001 ; 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 . . 9.4898 ppm . . . 2351.14 . . 34620 1 2 . . H 1 H . . 9.4898 ppm . . . 2351.14 . . 34620 1 stop_ save_