data_34391 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34391 _Entry.Title ; 3D NMR solution structure of ligand peptide (Ac)EVNPPVP of Pro-Pro endopeptidase-1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-04-04 _Entry.Accession_date 2019-04-04 _Entry.Last_release_date 2019-10-11 _Entry.Original_release_date 2019-10-11 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 34391 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 D. Diaz D. . . . 34391 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID HYDROLASE . 34391 'Pro-Pro endopeptidase-1' . 34391 'synthetic model peptide' . 34391 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34391 spectral_peak_list 1 34391 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 23 34391 '1H chemical shifts' 51 34391 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 . . 2019-10-18 . original BMRB . 34391 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6R9Z . 34391 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34391 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1074/jbc.RA119.009029 _Citation.PubMed_ID 31182482 _Citation.Full_citation . _Citation.Title ; Molecular determinants of the mechanism and substrate specificity ofClostridium difficileproline-proline endopeptidase-1. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 294 _Citation.Journal_issue 30 _Citation.Journal_ASTM JBCHA3 _Citation.Journal_ISSN 1083-351X _Citation.Journal_CSD 0071 _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 11525 _Citation.Page_last 11535 _Citation.Year 2019 _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 C. Pichlo C. . . . 34391 1 2 L. Juetten L. . . . 34391 1 3 F. Wojtalla F. . . . 34391 1 4 M. Schacherl M. . . . 34391 1 5 D. Diaz D. . . . 34391 1 6 U. Baumann U. . . . 34391 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34391 _Assembly.ID 1 _Assembly.Name ACE-GLU-VAL-ASN-PRO-PRO-VAL-PRO-NH2 _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 34391 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34391 _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 ; XEVNPPVPX ; _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 9 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 774.883 _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 . ACE . 34391 1 2 . GLU . 34391 1 3 . VAL . 34391 1 4 . ASN . 34391 1 5 . PRO . 34391 1 6 . PRO . 34391 1 7 . VAL . 34391 1 8 . PRO . 34391 1 9 . NH2 . 34391 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 . ACE 1 1 34391 1 . GLU 2 2 34391 1 . VAL 3 3 34391 1 . ASN 4 4 34391 1 . PRO 5 5 34391 1 . PRO 6 6 34391 1 . VAL 7 7 34391 1 . PRO 8 8 34391 1 . NH2 9 9 34391 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 34391 _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 . 1496 organism . 'Clostridioides difficile' 'Clostridioides difficile' . . Bacteria . Clostridioides difficile . . . . . . . . . . . . . 34391 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 34391 _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' . . . . . . . . . . . . . . . . 34391 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID 34391 _Chem_comp.ID ACE _Chem_comp.Provenance PDB _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ACE _Chem_comp.PDB_code ACE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces ACU _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACE _Chem_comp.Number_atoms_all 7 _Chem_comp.Number_atoms_nh 3 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C2H4O/c1-2-3/h2H,1H3 _Chem_comp.Mon_nstd_flag . _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 'C2 H4 O' _Chem_comp.Formula_weight 44.053 _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 . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _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 CC=O SMILES CACTVS 3.341 34391 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 34391 ACE CC=O SMILES_CANONICAL CACTVS 3.341 34391 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34391 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 34391 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 34391 ACE O=CC SMILES ACDLabs 10.04 34391 ACE 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 acetaldehyde 'SYSTEMATIC NAME' ACDLabs 10.04 34391 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34391 ACE 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 C C C C . C . . N 0 . . . 1 no no . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 34391 ACE O O O O . O . . N 0 . . . 1 no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 34391 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 34391 ACE H H H H . H . . N 0 . . . 1 no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 34391 ACE H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 34391 ACE H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 34391 ACE H3 H3 H3 3H . H . . N 0 . . . 1 no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 34391 ACE 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 . DOUB C O no N 1 . 34391 ACE 2 . SING C CH3 no N 2 . 34391 ACE 3 . SING C H no N 3 . 34391 ACE 4 . SING CH3 H1 no N 4 . 34391 ACE 5 . SING CH3 H2 no N 5 . 34391 ACE 6 . SING CH3 H3 no N 6 . 34391 ACE stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 34391 _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 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _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 . _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 34391 NH2 N SMILES ACDLabs 10.04 34391 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 34391 NH2 [NH2] SMILES CACTVS 3.341 34391 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 34391 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 34391 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34391 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 34391 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34391 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 no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 34391 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 34391 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 34391 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 no N 1 . 34391 NH2 2 . SING N HN2 no N 2 . 34391 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34391 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '2 mM peptide, 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 peptide 'natural abundance' . . 1 $entity_1 . . 2 . . mM . . . . 34391 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 34391 _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' 0.175 . M 34391 1 pH 7 . pH 34391 1 pressure 1 . atm 34391 1 temperature 298 . K 34391 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34391 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34391 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 34391 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34391 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34391 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 34391 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34391 _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' . . 34391 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34391 3 . 'peak picking' 34391 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 34391 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE II' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34391 _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' . 600 . . . 34391 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 34391 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34391 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34391 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34391 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 34391 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl carbons' . . . . ppm 0 internal direct 1.0 . . . . . 34391 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . 34391 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 34391 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 34391 1 2 '2D 1H-1H NOESY' . . . 34391 1 3 '2D 1H-13C HSQC' . . . 34391 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 34391 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 GLU H H 1 8.317 0.020 . 1 . . . . A 2 GLU H . 34391 1 2 . 1 1 2 2 GLU HA H 1 4.257 0.020 . 1 . . . . A 2 GLU HA . 34391 1 3 . 1 1 2 2 GLU CA C 13 53.709 0.3 . 1 . . . . A 2 GLU CA . 34391 1 4 . 1 1 2 2 GLU CB C 13 27.611 0.3 . 1 . . . . A 2 GLU CB . 34391 1 5 . 1 1 2 2 GLU CG C 13 33.475 0.3 . 1 . . . . A 2 GLU CG . 34391 1 6 . 1 1 2 2 GLU HB2 H 1 1.987 0.020 . 2 . . . . A 2 GLU 2HB . 34391 1 7 . 1 1 2 2 GLU HB3 H 1 1.884 0.020 . 2 . . . . A 2 GLU 3HB . 34391 1 8 . 1 1 2 2 GLU HG2 H 1 2.236 0.020 . 1 . . . . A 2 GLU 2HG . 34391 1 9 . 1 1 2 2 GLU HG3 H 1 2.236 0.020 . 1 . . . . A 2 GLU 3HG . 34391 1 10 . 1 1 3 3 VAL H H 1 8.258 0.020 . 1 . . . . A 3 VAL H . 34391 1 11 . 1 1 3 3 VAL HA H 1 4.106 0.020 . 1 . . . . A 3 VAL HA . 34391 1 12 . 1 1 3 3 VAL HB H 1 2.036 0.020 . 1 . . . . A 3 VAL HB . 34391 1 13 . 1 1 3 3 VAL CA C 13 59.491 0.3 . 1 . . . . A 3 VAL CA . 34391 1 14 . 1 1 3 3 VAL CB C 13 30.063 0.3 . 1 . . . . A 3 VAL CB . 34391 1 15 . 1 1 3 3 VAL CG1 C 13 17.438 0.3 . 1 . . . . A 3 VAL CG1 . 34391 1 16 . 1 1 3 3 VAL HG11 H 1 0.914 0.020 . 1 . . . . A 3 VAL HG11 . 34391 1 17 . 1 1 3 3 VAL HG12 H 1 0.914 0.020 . 1 . . . . A 3 VAL HG12 . 34391 1 18 . 1 1 3 3 VAL HG13 H 1 0.914 0.020 . 1 . . . . A 3 VAL HG13 . 34391 1 19 . 1 1 3 3 VAL HG21 H 1 0.914 0.020 . 1 . . . . A 3 VAL HG21 . 34391 1 20 . 1 1 3 3 VAL HG22 H 1 0.914 0.020 . 1 . . . . A 3 VAL HG22 . 34391 1 21 . 1 1 3 3 VAL HG23 H 1 0.914 0.020 . 1 . . . . A 3 VAL HG23 . 34391 1 22 . 1 1 4 4 ASN H H 1 8.585 0.020 . 1 . . . . A 4 ASN H . 34391 1 23 . 1 1 4 4 ASN HA H 1 5.005 0.020 . 1 . . . . A 4 ASN HA . 34391 1 24 . 1 1 4 4 ASN CA C 13 48.572 0.3 . 1 . . . . A 4 ASN CA . 34391 1 25 . 1 1 4 4 ASN CB C 13 36.034 0.3 . 1 . . . . A 4 ASN CB . 34391 1 26 . 1 1 4 4 ASN HB2 H 1 2.777 0.020 . 2 . . . . A 4 ASN 2HB . 34391 1 27 . 1 1 4 4 ASN HB3 H 1 2.628 0.020 . 2 . . . . A 4 ASN 3HB . 34391 1 28 . 1 1 4 4 ASN HD21 H 1 6.942 0.020 . 1 . . . . A 4 ASN 1HD2 . 34391 1 29 . 1 1 4 4 ASN HD22 H 1 7.600 0.020 . 1 . . . . A 4 ASN 2HD2 . 34391 1 30 . 1 1 5 5 PRO HA H 1 4.666 0.020 . 1 . . . . A 5 PRO HA . 34391 1 31 . 1 1 5 5 PRO CA C 13 58.723 0.3 . 1 . . . . A 5 PRO CA . 34391 1 32 . 1 1 5 5 PRO CB C 13 28.101 0.3 . 1 . . . . A 5 PRO CB . 34391 1 33 . 1 1 5 5 PRO CG C 13 24.522 0.3 . 1 . . . . A 5 PRO CG . 34391 1 34 . 1 1 5 5 PRO CD C 13 47.837 0.3 . 1 . . . . A 5 PRO CD . 34391 1 35 . 1 1 5 5 PRO HB2 H 1 2.324 0.020 . 2 . . . . A 5 PRO 2HB . 34391 1 36 . 1 1 5 5 PRO HB3 H 1 1.925 0.020 . 2 . . . . A 5 PRO 3HB . 34391 1 37 . 1 1 5 5 PRO HG2 H 1 2.033 0.020 . 1 . . . . A 5 PRO 2HG . 34391 1 38 . 1 1 5 5 PRO HG3 H 1 2.033 0.020 . 1 . . . . A 5 PRO 3HG . 34391 1 39 . 1 1 5 5 PRO HD2 H 1 3.793 0.020 . 2 . . . . A 5 PRO 2HD . 34391 1 40 . 1 1 5 5 PRO HD3 H 1 3.691 0.020 . 2 . . . . A 5 PRO 3HD . 34391 1 41 . 1 1 6 6 PRO HA H 1 4.455 0.020 . 1 . . . . A 6 PRO HA . 34391 1 42 . 1 1 6 6 PRO CA C 13 60.088 0.3 . 1 . . . . A 6 PRO CA . 34391 1 43 . 1 1 6 6 PRO CB C 13 29.203 0.3 . 1 . . . . A 6 PRO CB . 34391 1 44 . 1 1 6 6 PRO CG C 13 24.578 0.3 . 1 . . . . A 6 PRO CG . 34391 1 45 . 1 1 6 6 PRO CD C 13 47.693 0.3 . 1 . . . . A 6 PRO CD . 34391 1 46 . 1 1 6 6 PRO HB2 H 1 2.265 0.020 . 2 . . . . A 6 PRO 2HB . 34391 1 47 . 1 1 6 6 PRO HB3 H 1 1.867 0.020 . 2 . . . . A 6 PRO 3HB . 34391 1 48 . 1 1 6 6 PRO HG2 H 1 1.997 0.020 . 2 . . . . A 6 PRO 2HG . 34391 1 49 . 1 1 6 6 PRO HG3 H 1 1.888 0.020 . 2 . . . . A 6 PRO 3HG . 34391 1 50 . 1 1 6 6 PRO HD2 H 1 3.805 0.020 . 2 . . . . A 6 PRO 2HD . 34391 1 51 . 1 1 6 6 PRO HD3 H 1 3.649 0.020 . 2 . . . . A 6 PRO 3HD . 34391 1 52 . 1 1 7 7 VAL H H 1 8.198 0.020 . 1 . . . . A 7 VAL H . 34391 1 53 . 1 1 7 7 VAL HA H 1 4.413 0.020 . 1 . . . . A 7 VAL HA . 34391 1 54 . 1 1 7 7 VAL HB H 1 2.089 0.020 . 1 . . . . A 7 VAL HB . 34391 1 55 . 1 1 7 7 VAL CA C 13 56.932 0.3 . 1 . . . . A 7 VAL CA . 34391 1 56 . 1 1 7 7 VAL CB C 13 29.721 0.3 . 1 . . . . A 7 VAL CB . 34391 1 57 . 1 1 7 7 VAL CG1 C 13 17.260 0.3 . 1 . . . . A 7 VAL CG1 . 34391 1 58 . 1 1 7 7 VAL HG11 H 1 0.967 0.020 . 1 . . . . A 7 VAL HG11 . 34391 1 59 . 1 1 7 7 VAL HG12 H 1 0.967 0.020 . 1 . . . . A 7 VAL HG12 . 34391 1 60 . 1 1 7 7 VAL HG13 H 1 0.967 0.020 . 1 . . . . A 7 VAL HG13 . 34391 1 61 . 1 1 7 7 VAL HG21 H 1 0.967 0.020 . 1 . . . . A 7 VAL HG21 . 34391 1 62 . 1 1 7 7 VAL HG22 H 1 0.967 0.020 . 1 . . . . A 7 VAL HG22 . 34391 1 63 . 1 1 7 7 VAL HG23 H 1 0.967 0.020 . 1 . . . . A 7 VAL HG23 . 34391 1 64 . 1 1 8 8 PRO HA H 1 4.350 0.020 . 1 . . . . A 8 PRO HA . 34391 1 65 . 1 1 8 8 PRO CA C 13 60.429 0.3 . 1 . . . . A 8 PRO CA . 34391 1 66 . 1 1 8 8 PRO CB C 13 29.538 0.3 . 1 . . . . A 8 PRO CB . 34391 1 67 . 1 1 8 8 PRO CG C 13 24.613 0.3 . 1 . . . . A 8 PRO CG . 34391 1 68 . 1 1 8 8 PRO CD C 13 48.198 0.3 . 1 . . . . A 8 PRO CD . 34391 1 69 . 1 1 8 8 PRO HB2 H 1 2.305 0.020 . 2 . . . . A 8 PRO 2HB . 34391 1 70 . 1 1 8 8 PRO HB3 H 1 1.923 0.020 . 2 . . . . A 8 PRO 3HB . 34391 1 71 . 1 1 8 8 PRO HG2 H 1 2.051 0.020 . 1 . . . . A 8 PRO 2HG . 34391 1 72 . 1 1 8 8 PRO HG3 H 1 2.051 0.020 . 1 . . . . A 8 PRO 3HG . 34391 1 73 . 1 1 8 8 PRO HD2 H 1 3.852 0.020 . 2 . . . . A 8 PRO 2HD . 34391 1 74 . 1 1 8 8 PRO HD3 H 1 3.693 0.020 . 2 . . . . A 8 PRO 3HD . 34391 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 34391 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 #FORMAT xeasy2D #INAME 1 h #INAME 2 H #CYANAFORMAT hH 1 8.312 2.017 4 U 7.425E+02 0.000E+00 - 0 0 0 2 2.017 8.312 4 U 4.027E+02 0.000E+00 - 0 0 0 4 2.628 3.805 3 U 6.952E+01 0.000E+00 - 0 0 0 #QU 0.698 #SUP 0.70 5 2.628 3.691 3 U 1.394E+02 0.000E+00 - 0 0 0 #QU 0.999 #SUP 1.00 6 3.691 2.628 3 U 2.230E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 8 1.997 4.455 3 U 1.486E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 10 1.997 3.805 3 U 2.985E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 12 1.997 3.649 3 U 1.937E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 16 8.580 2.033 3 U 6.317E+01 0.000E+00 - 0 0 0 #QU 0.978 #SUP 0.98 17 8.580 2.758 3 U 2.400E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 18 8.580 4.106 3 U 6.144E+02 0.000E+00 - 0 0 0 #QU 0.809 #SUP 0.81 20 8.580 2.628 3 U 1.233E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 21 8.580 5.003 3 U 1.644E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 22 8.580 0.914 3 U 5.324E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 25 6.942 2.758 3 U 1.077E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 27 6.942 2.628 3 U 3.544E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 28 6.942 5.003 3 U 2.335E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 29 4.455 1.997 3 U 4.170E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 31 4.455 1.867 3 U 9.703E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 33 4.455 8.192 3 U 6.672E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 34 4.455 1.888 3 U 9.703E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 36 4.455 2.265 3 U 2.793E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 38 4.413 2.089 3 U 4.040E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 39 4.413 3.852 3 U 1.330E+03 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 40 4.413 3.693 3 U 8.504E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 41 4.413 8.192 3 U 2.900E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 42 4.413 0.967 3 U 5.367E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 45 2.033 4.666 3 U 2.551E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 47 2.033 3.793 3 U 1.399E+03 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 49 2.033 3.691 3 U 4.647E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 51 8.312 1.884 3 U 4.292E+02 0.000E+00 - 0 0 0 #QU 0.859 #SUP 0.86 52 8.312 1.987 3 U 1.231E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 53 8.312 4.262 3 U 9.130E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 54 8.312 2.236 3 U 2.135E+02 0.000E+00 - 0 0 0 #QU 0.940 #SUP 0.94 55 2.089 4.413 3 U 4.289E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 57 2.089 8.192 3 U 2.999E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 58 2.089 0.967 3 U 9.173E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 60 7.636 1.923 3 U 5.285E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 61 7.636 2.305 3 U 3.478E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 62 7.636 0.967 3 U 4.758E+01 0.000E+00 - 0 0 0 #QU 0.919 #SUP 0.92 64 7.636 4.339 3 U 9.119E+02 0.000E+00 - 0 0 0 #QU 0.673 #SUP 0.67 65 3.852 4.413 3 U 1.537E+03 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 67 3.852 1.923 3 U 9.076E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 69 3.852 2.305 3 U 1.104E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 70 3.852 0.967 3 U 7.870E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 72 3.852 2.051 3 U 3.286E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 77 4.666 2.324 3 U 1.957E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 79 1.923 7.636 3 U 1.241E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 80 1.923 3.852 3 U 1.524E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 82 1.923 3.693 3 U 2.122E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 84 1.923 4.339 3 U 1.789E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 86 1.884 8.312 3 U 8.742E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 89 1.884 4.262 3 U 2.599E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 91 2.758 8.580 3 U 2.778E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 92 2.758 6.942 3 U 3.176E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 94 2.758 7.600 3 U 1.021E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 96 2.758 3.793 3 U 9.881E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 97 2.758 3.691 3 U 2.558E+02 0.000E+00 - 0 0 0 #QU 0.993 #SUP 0.99 98 2.758 5.003 3 U 8.559E+02 0.000E+00 - 0 0 0 #QU 0.971 #SUP 0.97 99 4.106 8.580 3 U 2.778E+02 0.000E+00 - 0 0 0 #QU 0.999 #SUP 1.00 101 4.106 2.036 3 U 4.966E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 102 4.106 8.254 3 U 1.602E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 103 4.106 5.003 3 U 5.203E+01 0.000E+00 - 0 0 0 #QU 0.994 #SUP 0.99 104 4.106 0.914 3 U 1.432E+03 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 106 1.867 4.455 3 U 2.988E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 108 1.867 3.805 3 U 1.119E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 109 1.867 8.192 3 U 7.419E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 111 1.867 3.649 3 U 5.328E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 113 2.036 4.106 3 U 5.956E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 115 2.036 8.254 3 U 1.289E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 119 7.600 2.758 3 U 7.155E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 121 7.600 2.628 3 U 2.280E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 122 7.600 5.003 3 U 5.222E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 123 3.693 4.413 3 U 9.529E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 125 3.693 1.923 3 U 1.460E+02 0.000E+00 - 0 0 0 #QU 0.980 #SUP 1.00 127 3.693 2.305 3 U 9.157E+01 0.000E+00 - 0 0 0 #QU 0.402 #SUP 1.00 130 3.805 1.997 3 U 3.666E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 132 3.805 1.867 3 U 6.668E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 134 3.805 1.888 3 U 6.428E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 136 3.805 2.265 3 U 3.751E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 138 1.925 4.666 3 U 1.972E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 140 1.925 3.793 3 U 8.986E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 142 1.925 3.691 3 U 2.252E+02 0.000E+00 - 0 0 0 #QU 0.980 #SUP 0.98 143 1.987 8.312 3 U 5.184E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 146 1.987 4.262 3 U 1.830E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 148 8.192 4.455 3 U 2.212E+03 0.000E+00 - 0 0 0 #QU 0.607 #SUP 0.61 149 8.192 4.413 3 U 8.058E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 150 8.192 2.089 3 U 5.077E+02 0.000E+00 - 0 0 0 #QU 0.781 #SUP 0.78 151 8.192 1.867 3 U 1.315E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 153 8.192 3.649 3 U 3.719E+01 0.000E+00 - 0 0 0 #QU 0.998 #SUP 1.00 154 8.192 0.967 3 U 1.621E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 155 8.192 2.265 3 U 5.097E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 157 1.888 4.455 3 U 4.632E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 159 1.888 3.805 3 U 1.211E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 161 1.888 3.649 3 U 1.712E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 163 2.628 8.580 3 U 4.890E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 164 2.628 6.942 3 U 4.020E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 166 2.628 7.600 3 U 9.030E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 168 2.628 5.003 3 U 2.595E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 169 3.793 2.033 3 U 6.978E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 170 3.793 4.666 3 U 1.433E+03 0.000E+00 - 0 0 0 #QU 0.698 #SUP 0.70 171 3.793 2.758 3 U 4.540E+01 0.000E+00 - 0 0 0 #QU 0.998 #SUP 1.00 174 3.793 2.324 3 U 1.506E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 176 3.793 5.003 3 U 1.302E+03 0.000E+00 - 0 0 0 #QU 0.928 #SUP 0.93 177 3.793 0.914 3 U 5.229E+01 0.000E+00 - 0 0 0 #QU 0.989 #SUP 0.99 178 2.305 7.636 3 U 4.120E+00 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 179 2.305 3.852 3 U 1.693E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 181 2.305 3.693 3 U 8.378E+01 0.000E+00 - 0 0 0 #QU 0.402 #SUP 1.00 183 2.305 4.339 3 U 8.496E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 185 4.262 8.312 3 U 8.188E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 186 4.262 1.884 3 U 6.613E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 187 4.262 1.987 3 U 8.427E+02 0.000E+00 - 0 0 0 #QU 0.976 #SUP 0.98 189 4.262 8.254 3 U 5.915E+02 0.000E+00 - 0 0 0 #QU 0.954 #SUP 0.95 190 4.262 2.236 3 U 4.373E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 191 4.262 0.914 3 U 1.486E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 193 3.649 1.997 3 U 1.390E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 195 3.649 1.867 3 U 8.979E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 197 3.649 8.192 3 U 1.344E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 198 3.649 1.888 3 U 7.837E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 200 3.649 2.265 3 U 6.802E+00 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 201 0.967 4.413 3 U 8.140E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 203 0.967 7.636 3 U 1.965E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 204 0.967 3.852 3 U 4.574E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 205 0.967 8.192 3 U 4.512E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 207 0.967 3.691 3 U 3.346E+02 0.000E+00 - 0 0 0 #QU 0.337 #SUP 0.99 209 2.324 4.666 3 U 7.514E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 211 2.324 3.793 3 U 1.402E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 213 2.324 3.691 3 U 3.272E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 215 2.265 4.455 3 U 7.795E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 217 2.265 3.805 3 U 1.635E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 218 2.265 8.192 3 U 4.958E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 220 2.265 3.649 3 U 7.535E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 222 8.254 4.106 3 U 2.244E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 223 8.254 2.036 3 U 3.396E+02 0.000E+00 - 0 0 0 #QU 0.869 #SUP 0.87 224 8.254 4.262 3 U 4.612E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 226 8.254 0.914 3 U 4.712E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 229 6.959 4.339 3 U 1.123E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 230 4.339 7.636 3 U 3.216E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 234 4.339 2.305 3 U 1.143E+03 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 235 4.339 6.959 3 U 5.723E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 238 3.691 2.033 3 U 5.986E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 239 3.691 4.666 3 U 9.778E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 240 3.691 2.758 3 U 9.014E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 241 3.691 1.925 3 U 1.292E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 243 3.691 0.967 3 U 1.813E+02 0.000E+00 - 0 0 0 #QU 0.331 #SUP 0.99 244 3.691 2.324 3 U 8.993E+00 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 246 3.691 5.003 3 U 1.041E+03 0.000E+00 - 0 0 0 #QU 0.952 #SUP 0.95 247 2.051 3.852 3 U 4.220E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 249 2.051 3.693 3 U 1.661E+02 0.000E+00 - 0 0 0 #QU 0.440 #SUP 1.00 251 2.051 4.339 3 U 1.461E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 253 2.236 8.312 3 U 8.312E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 256 2.236 4.262 3 U 1.706E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 258 5.003 8.580 3 U 3.390E+00 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 259 5.003 6.942 3 U 1.052E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 260 5.003 2.758 3 U 7.780E+00 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 261 5.003 4.106 3 U 1.693E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 262 5.003 7.600 3 U 1.340E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 263 5.003 2.628 3 U 6.013E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 264 5.003 3.793 3 U 8.329E+00 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 265 5.003 3.691 3 U 3.796E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 267 5.003 0.914 3 U 8.730E+00 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 269 0.914 4.106 3 U 1.592E+03 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 271 0.914 3.793 3 U 6.841E+01 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 272 0.914 4.262 3 U 1.588E+02 0.000E+00 - 0 0 0 #QU 0.993 #SUP 0.99 273 0.914 8.254 3 U 3.680E+02 0.000E+00 - 0 0 0 #QU 1.000 #SUP 1.00 274 0.914 5.003 3 U 6.469E+01 0.000E+00 - 0 0 0 #QU 0.999 #SUP 1.00 ; 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 . . 12 ppm . . . 4.76 . . 34391 1 2 . . H 1 H . . 12 ppm . . . 4.76 . . 34391 1 stop_ save_