data_31274 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31274 _Entry.Title ; Backbone Modification in the Villin Headpiece Miniprotein: HP35 with ACPC at Position 30 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-10-09 _Entry.Accession_date 2025-10-09 _Entry.Last_release_date 2025-10-14 _Entry.Original_release_date 2025-10-14 _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 Y. Lin Y. . . . 31274 2 R. David R. M. . . 31274 3 D. Amin D. M. . . 31274 4 S. Osborne S. W.J. . . 31274 5 W. Horne W. S. . . 31274 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'STRUCTURAL PROTEIN' . 31274 'heterogeneous backbone' . 31274 miniprotein . 31274 proteomimetic . 31274 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31274 spectral_peak_list 1 31274 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 261 31274 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 . . 2025-12-30 . original BMRB . 31274 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9YM3 'BMRB Entry Tracking System' 31274 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31274 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 41450753 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Backbone engineering in the hydrophobic core of villin headpiece ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'RSC Chem. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 . _Citation.Page_last . _Citation.Year 2025 _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 Y. Lin Y. . . . 31274 1 2 R. David R. M. . . 31274 1 3 D. Amin D. M. . . 31274 1 4 S. Osborne S. W.J. . . 31274 1 5 W. Horne W. S. . . 31274 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31274 _Assembly.ID 1 _Assembly.Name Villin-1 _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 . . . . . . 31274 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31274 _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 ; LSDEDFKAVFGLTRSAFANL PLWKQQNLKXEKGLFX ; _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 36 _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 4026.638 _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 . LEU . 31274 1 2 . SER . 31274 1 3 . ASP . 31274 1 4 . GLU . 31274 1 5 . ASP . 31274 1 6 . PHE . 31274 1 7 . LYS . 31274 1 8 . ALA . 31274 1 9 . VAL . 31274 1 10 . PHE . 31274 1 11 . GLY . 31274 1 12 . NLE . 31274 1 13 . THR . 31274 1 14 . ARG . 31274 1 15 . SER . 31274 1 16 . ALA . 31274 1 17 . PHE . 31274 1 18 . ALA . 31274 1 19 . ASN . 31274 1 20 . LEU . 31274 1 21 . PRO . 31274 1 22 . LEU . 31274 1 23 . TRP . 31274 1 24 . LYS . 31274 1 25 . GLN . 31274 1 26 . GLN . 31274 1 27 . ASN . 31274 1 28 . LEU . 31274 1 29 . LYS . 31274 1 30 . XCP . 31274 1 31 . GLU . 31274 1 32 . LYS . 31274 1 33 . GLY . 31274 1 34 . LEU . 31274 1 35 . PHE . 31274 1 36 . NH2 . 31274 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 . LEU 1 1 31274 1 . SER 2 2 31274 1 . ASP 3 3 31274 1 . GLU 4 4 31274 1 . ASP 5 5 31274 1 . PHE 6 6 31274 1 . LYS 7 7 31274 1 . ALA 8 8 31274 1 . VAL 9 9 31274 1 . PHE 10 10 31274 1 . GLY 11 11 31274 1 . NLE 12 12 31274 1 . THR 13 13 31274 1 . ARG 14 14 31274 1 . SER 15 15 31274 1 . ALA 16 16 31274 1 . PHE 17 17 31274 1 . ALA 18 18 31274 1 . ASN 19 19 31274 1 . LEU 20 20 31274 1 . PRO 21 21 31274 1 . LEU 22 22 31274 1 . TRP 23 23 31274 1 . LYS 24 24 31274 1 . GLN 25 25 31274 1 . GLN 26 26 31274 1 . ASN 27 27 31274 1 . LEU 28 28 31274 1 . LYS 29 29 31274 1 . XCP 30 30 31274 1 . GLU 31 31 31274 1 . LYS 32 32 31274 1 . GLY 33 33 31274 1 . LEU 34 34 31274 1 . PHE 35 35 31274 1 . NH2 36 36 31274 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 31274 _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 . 9031 organism . 'Gallus gallus' chicken . . Eukaryota Metazoa Gallus gallus . . . . . . . . . . . . . 31274 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 31274 _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' . . . . . . . . . . . . . . . . 31274 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 31274 _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 31274 NH2 N SMILES ACDLabs 10.04 31274 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 31274 NH2 [NH2] SMILES CACTVS 3.341 31274 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 31274 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 31274 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31274 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 31274 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 . 31274 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 31274 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 31274 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 . 31274 NH2 2 . SING N HN2 N N 2 . 31274 NH2 stop_ save_ save_chem_comp_NLE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NLE _Chem_comp.Entry_ID 31274 _Chem_comp.ID NLE _Chem_comp.Provenance PDB _Chem_comp.Name NORLEUCINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code NLE _Chem_comp.PDB_code NLE _Chem_comp.Ambiguous_flag no _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 L _Chem_comp.Three_letter_code NLE _Chem_comp.Number_atoms_all 22 _Chem_comp.Number_atoms_nh 9 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 _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 LEU _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 'C6 H13 N O2' _Chem_comp.Formula_weight 131.173 _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 Corina _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 CCCCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 31274 NLE CCCC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31274 NLE CCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 31274 NLE CCCC[CH](N)C(O)=O SMILES CACTVS 3.341 31274 NLE InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 InChI InChI 1.03 31274 NLE LRQKBLKVPFOOQJ-YFKPBYRVSA-N InChIKey InChI 1.03 31274 NLE O=C(O)C(N)CCCC SMILES ACDLabs 10.04 31274 NLE 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 '(2S)-2-aminohexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 31274 NLE L-norleucine 'SYSTEMATIC NAME' ACDLabs 10.04 31274 NLE 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 . . . . 16.557 . 39.518 . 17.898 . 0.720 1.773 0.288 1 . 31274 NLE CA CA CA CA . C . . S 0 . . . 1 N N . . . . 15.812 . 40.611 . 17.285 . 0.763 0.319 0.492 2 . 31274 NLE C C C C . C . . N 0 . . . 1 N N . . . . 16.773 . 41.690 . 16.789 . 2.084 -0.218 0.003 3 . 31274 NLE O O O O . O . . N 0 . . . 1 N N . . . . 16.479 . 42.322 . 15.753 . 2.747 0.426 -0.776 4 . 31274 NLE OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 17.818 . 41.883 . 17.441 . 2.524 -1.411 0.433 5 . 31274 NLE CB CB CB CB . C . . N 0 . . . 1 N N . . . . 14.816 . 41.205 . 18.283 . -0.375 -0.340 -0.289 6 . 31274 NLE CG CG CG CG . C . . N 0 . . . 1 N N . . . . 13.697 . 40.254 . 18.678 . -1.718 0.110 0.290 7 . 31274 NLE CD CD CD CD . C . . N 0 . . . 1 N N . . . . 12.730 . 40.911 . 19.645 . -2.857 -0.549 -0.491 8 . 31274 NLE CE CE CE CE . C . . N 0 . . . 1 N N . . . . 11.636 . 39.956 . 20.071 . -4.200 -0.099 0.087 9 . 31274 NLE H H H 1HN . H . . N 0 . . . 1 N N . . . . 16.728 . 38.807 . 17.216 . 0.822 2.004 -0.689 10 . 31274 NLE HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N Y . . . . 17.429 . 39.863 . 18.245 . -0.129 2.166 0.666 11 . 31274 NLE HA HA HA HA . H . . N 0 . . . 1 N N . . . . 15.250 . 40.215 . 16.426 . 0.652 0.097 1.553 12 . 31274 NLE HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 18.329 . 42.568 . 17.026 . 3.377 -1.713 0.092 13 . 31274 NLE HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 15.369 . 41.477 . 19.194 . -0.315 -0.046 -1.337 14 . 31274 NLE HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 14.345 . 42.069 . 17.792 . -0.290 -1.424 -0.211 15 . 31274 NLE HG2 HG2 HG2 1HG . H . . N 0 . . . 1 N N . . . . 13.147 . 39.956 . 17.773 . -1.779 -0.184 1.338 16 . 31274 NLE HG3 HG3 HG3 2HG . H . . N 0 . . . 1 N N . . . . 14.143 . 39.379 . 19.173 . -1.803 1.194 0.211 17 . 31274 NLE HD2 HD2 HD2 1HD . H . . N 0 . . . 1 N N . . . . 13.286 . 41.234 . 20.538 . -2.796 -0.255 -1.539 18 . 31274 NLE HD3 HD3 HD3 2HD . H . . N 0 . . . 1 N N . . . . 12.263 . 41.768 . 19.138 . -2.772 -1.633 -0.413 19 . 31274 NLE HE1 HE1 HE1 1HE . H . . N 0 . . . 1 N N . . . . 11.747 . 39.724 . 21.141 . -4.284 0.985 0.009 20 . 31274 NLE HE2 HE2 HE2 2HE . H . . N 0 . . . 1 N N . . . . 10.655 . 40.422 . 19.897 . -5.011 -0.568 -0.469 21 . 31274 NLE HE3 HE3 HE3 3HE . H . . N 0 . . . 1 N N . . . . 11.711 . 39.028 . 19.485 . -4.260 -0.393 1.135 22 . 31274 NLE 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 CA N N 1 . 31274 NLE 2 . SING N H N N 2 . 31274 NLE 3 . SING N HN2 N N 3 . 31274 NLE 4 . SING CA C N N 4 . 31274 NLE 5 . SING CA CB N N 5 . 31274 NLE 6 . SING CA HA N N 6 . 31274 NLE 7 . DOUB C O N N 7 . 31274 NLE 8 . SING C OXT N N 8 . 31274 NLE 9 . SING OXT HXT N N 9 . 31274 NLE 10 . SING CB CG N N 10 . 31274 NLE 11 . SING CB HB2 N N 11 . 31274 NLE 12 . SING CB HB3 N N 12 . 31274 NLE 13 . SING CG CD N N 13 . 31274 NLE 14 . SING CG HG2 N N 14 . 31274 NLE 15 . SING CG HG3 N N 15 . 31274 NLE 16 . SING CD CE N N 16 . 31274 NLE 17 . SING CD HD2 N N 17 . 31274 NLE 18 . SING CD HD3 N N 18 . 31274 NLE 19 . SING CE HE1 N N 19 . 31274 NLE 20 . SING CE HE2 N N 20 . 31274 NLE 21 . SING CE HE3 N N 21 . 31274 NLE stop_ save_ save_chem_comp_XCP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_XCP _Chem_comp.Entry_ID 31274 _Chem_comp.ID XCP _Chem_comp.Provenance PDB _Chem_comp.Name '(1S,2S)-2-aminocyclopentanecarboxylic acid' _Chem_comp.Type PEPTIDE-LIKE _Chem_comp.BMRB_code XCP _Chem_comp.PDB_code XCP _Chem_comp.Ambiguous_flag no _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 X _Chem_comp.Three_letter_code XCP _Chem_comp.Number_atoms_all 20 _Chem_comp.Number_atoms_nh 9 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H11NO2/c7-5-3-1-2-4(5)6(8)9/h4-5H,1-3,7H2,(H,8,9)/t4-,5-/m0/s1 _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 'C6 H11 N O2' _Chem_comp.Formula_weight 129.157 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 3C3H _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 C1CC(C(C1)N)C(=O)O SMILES 'OpenEye OEToolkits' 1.7.6 31274 XCP C1C[C@@H]([C@H](C1)N)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 31274 XCP InChI=1S/C6H11NO2/c7-5-3-1-2-4(5)6(8)9/h4-5H,1-3,7H2,(H,8,9)/t4-,5-/m0/s1 InChI InChI 1.03 31274 XCP JWYOAMOZLZXDER-WHFBIAKZSA-N InChIKey InChI 1.03 31274 XCP N[C@H]1CCC[C@@H]1C(O)=O SMILES_CANONICAL CACTVS 3.370 31274 XCP N[CH]1CCC[CH]1C(O)=O SMILES CACTVS 3.370 31274 XCP O=C(O)C1CCCC1N SMILES ACDLabs 12.01 31274 XCP 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 '(1S,2S)-2-aminocyclopentanecarboxylic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 31274 XCP '(1S,2S)-2-azanylcyclopentane-1-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 31274 XCP 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 . . . . 11.257 . -2.955 . -7.436 . -1.149 -1.907 0.687 1 . 31274 XCP CB CB CB CB . C . . S 0 . . . 1 N N . . . . 12.055 . -2.006 . -8.233 . -0.862 -0.785 -0.217 2 . 31274 XCP CG CG CG CG . C . . N 0 . . . 1 N N . . . . 12.162 . -0.600 . -7.637 . -2.148 0.011 -0.496 3 . 31274 XCP CD CD CD CD . C . . N 0 . . . 1 N N . . . . 13.419 . 0.010 . -8.264 . -1.898 1.445 0.014 4 . 31274 XCP CE CE CE CE . C . . N 0 . . . 1 N N . . . . 14.318 . -1.184 . -8.704 . -0.357 1.592 -0.005 5 . 31274 XCP CA CA CA CA . C . . S 0 . . . 1 N N . . . . 13.549 . -2.473 . -8.338 . 0.126 0.193 0.452 6 . 31274 XCP C C C C . C . . N 0 . . . 1 N N . . . . 13.812 . -3.594 . -9.349 . 1.531 -0.064 -0.029 7 . 31274 XCP O O O O . O . . N 0 . . . 1 N N . . . . 13.712 . -3.408 . -10.526 . 1.754 -0.985 -0.778 8 . 31274 XCP HN HN HN HN . H . . N 0 . . . 1 N N . . . . 11.239 . -3.843 . -7.895 . -1.812 -2.545 0.272 9 . 31274 XCP HB HB HB HB . H . . N 0 . . . 1 N N . . . . 11.640 . -1.933 . -9.249 . -0.443 -1.158 -1.152 10 . 31274 XCP HG HG HG HG . H . . N 0 . . . 1 N N . . . . 12.264 . -0.652 . -6.543 . -2.355 0.025 -1.566 11 . 31274 XCP HGA HGA HGA HGA . H . . N 0 . . . 1 N N . . . . 11.274 . -0.004 . -7.895 . -2.987 -0.435 0.040 12 . 31274 XCP HD HD HD HD . H . . N 0 . . . 1 N N . . . . 13.149 . 0.624 . -9.136 . -2.359 2.173 -0.653 13 . 31274 XCP HDA HDA HDA HDA . H . . N 0 . . . 1 N N . . . . 13.948 . 0.632 . -7.527 . -2.282 1.562 1.028 14 . 31274 XCP HE HE HE HE . H . . N 0 . . . 1 N N . . . . 14.498 . -1.144 . -9.788 . -0.002 1.812 -1.012 15 . 31274 XCP HEA HEA HEA HEA . H . . N 0 . . . 1 N N . . . . 15.280 . -1.152 . -8.171 . -0.033 2.361 0.696 16 . 31274 XCP HA HA HA HA . H . . N 0 . . . 1 N N . . . . 13.878 . -2.808 . -7.343 . 0.071 0.107 1.538 17 . 31274 XCP HNA HNA HNA HNA . H . . N 0 . . . 1 N Y . . . . 11.667 . -3.056 . -6.530 . -0.301 -2.386 0.949 18 . 31274 XCP OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 14.184 . -4.891 . -8.875 . 2.534 0.730 0.376 19 . 31274 XCP HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 14.311 . -5.474 . -9.614 . 3.418 0.526 0.041 20 . 31274 XCP 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 HN N N 1 . 31274 XCP 2 . SING N HNA N N 2 . 31274 XCP 3 . SING CB N N N 3 . 31274 XCP 4 . SING CB CG N N 4 . 31274 XCP 5 . SING CG HGA N N 5 . 31274 XCP 6 . SING CD CG N N 6 . 31274 XCP 7 . SING CD HD N N 7 . 31274 XCP 8 . SING CE CD N N 8 . 31274 XCP 9 . SING CE CA N N 9 . 31274 XCP 10 . SING CE HE N N 10 . 31274 XCP 11 . SING CA CB N N 11 . 31274 XCP 12 . SING CA HA N N 12 . 31274 XCP 13 . SING C CA N N 13 . 31274 XCP 14 . SING C OXT N N 14 . 31274 XCP 15 . DOUB O C N N 15 . 31274 XCP 16 . SING HB CB N N 16 . 31274 XCP 17 . SING HG CG N N 17 . 31274 XCP 18 . SING HDA CD N N 18 . 31274 XCP 19 . SING HEA CE N N 19 . 31274 XCP 20 . SING OXT HXT N N 20 . 31274 XCP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31274 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mM Villin-1 headpiece: Met12Nle, Lys30ACPC, 0.2 mM 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 'Villin-1 headpiece: Met12Nle, Lys30ACPC' 'natural abundance' . . 1 $entity_1 . . 1.0 . . mM . . . . 31274 1 2 DSS 'natural abundance' . . . . . . 0.2 . . mM . . . . 31274 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 31274 _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' 10 . mM 31274 1 pH 5.0 . pH 31274 1 pressure 1 . atm 31274 1 temperature 288 . K 31274 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31274 _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' . . 31274 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 31274 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31274 _Software.ID 2 _Software.Type . _Software.Name Poky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Manthey, Tonelli, Clos II, Rahimi, Markley and Lee' . . 31274 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 31274 2 'peak picking' . 31274 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31274 _Software.ID 3 _Software.Type . _Software.Name ARIA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 31274 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31274 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 31274 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _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 31274 _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 III' . 700 . . . 31274 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 31274 _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 TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31274 1 2 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31274 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31274 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 31274 _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 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 31274 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 31274 _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' . . . 31274 1 2 '2D 1H-1H COSY' . . . 31274 1 3 '2D 1H-1H NOESY' . . . 31274 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 LEU HA H 1 4.263 0.001 . 1 . . . . A 1 LEU HA . 31274 1 2 . 1 . 1 1 1 LEU HG H 1 1.843 0.002 . 1 . . . . A 1 LEU HG . 31274 1 3 . 1 . 1 1 1 LEU HD11 H 1 0.940 0.002 . 2 . . . . A 1 LEU HD11 . 31274 1 4 . 1 . 1 1 1 LEU HD12 H 1 0.940 0.002 . 2 . . . . A 1 LEU HD12 . 31274 1 5 . 1 . 1 1 1 LEU HD13 H 1 0.940 0.002 . 2 . . . . A 1 LEU HD13 . 31274 1 6 . 1 . 1 1 1 LEU HD21 H 1 0.965 0.001 . 2 . . . . A 1 LEU HD21 . 31274 1 7 . 1 . 1 1 1 LEU HD22 H 1 0.965 0.001 . 2 . . . . A 1 LEU HD22 . 31274 1 8 . 1 . 1 1 1 LEU HD23 H 1 0.965 0.001 . 2 . . . . A 1 LEU HD23 . 31274 1 9 . 1 . 1 2 2 SER H H 1 9.764 0.002 . 1 . . . . A 2 SER H . 31274 1 10 . 1 . 1 2 2 SER HA H 1 4.623 0.001 . 1 . . . . A 2 SER HA . 31274 1 11 . 1 . 1 2 2 SER HB2 H 1 4.417 0.001 . 2 . . . . A 2 SER HB2 . 31274 1 12 . 1 . 1 2 2 SER HB3 H 1 4.115 0.002 . 2 . . . . A 2 SER HB3 . 31274 1 13 . 1 . 1 3 3 ASP H H 1 9.277 0.001 . 1 . . . . A 3 ASP H . 31274 1 14 . 1 . 1 3 3 ASP HA H 1 4.410 0.001 . 1 . . . . A 3 ASP HA . 31274 1 15 . 1 . 1 3 3 ASP HB2 H 1 2.724 0.000 . 2 . . . . A 3 ASP HB2 . 31274 1 16 . 1 . 1 4 4 GLU H H 1 8.880 0.000 . 1 . . . . A 4 GLU H . 31274 1 17 . 1 . 1 4 4 GLU HA H 1 4.111 0.003 . 1 . . . . A 4 GLU HA . 31274 1 18 . 1 . 1 4 4 GLU HB2 H 1 2.029 0.000 . 2 . . . . A 4 GLU HB2 . 31274 1 19 . 1 . 1 4 4 GLU HB3 H 1 2.029 0.000 . 2 . . . . A 4 GLU HB3 . 31274 1 20 . 1 . 1 4 4 GLU HG2 H 1 2.340 0.000 . 2 . . . . A 4 GLU HG2 . 31274 1 21 . 1 . 1 5 5 ASP H H 1 8.073 0.001 . 1 . . . . A 5 ASP H . 31274 1 22 . 1 . 1 5 5 ASP HA H 1 4.504 0.002 . 1 . . . . A 5 ASP HA . 31274 1 23 . 1 . 1 5 5 ASP HB2 H 1 2.659 0.000 . 2 . . . . A 5 ASP HB2 . 31274 1 24 . 1 . 1 6 6 PHE H H 1 8.847 0.002 . 1 . . . . A 6 PHE H . 31274 1 25 . 1 . 1 6 6 PHE HA H 1 3.894 0.000 . 1 . . . . A 6 PHE HA . 31274 1 26 . 1 . 1 6 6 PHE HB2 H 1 3.396 0.000 . 2 . . . . A 6 PHE HB2 . 31274 1 27 . 1 . 1 6 6 PHE HB3 H 1 3.001 0.002 . 2 . . . . A 6 PHE HB3 . 31274 1 28 . 1 . 1 6 6 PHE HD1 H 1 7.168 0.002 . 3 . . . . A 6 PHE HD1 . 31274 1 29 . 1 . 1 6 6 PHE HD2 H 1 7.168 0.002 . 3 . . . . A 6 PHE HD2 . 31274 1 30 . 1 . 1 6 6 PHE HE1 H 1 6.582 0.001 . 3 . . . . A 6 PHE HE1 . 31274 1 31 . 1 . 1 6 6 PHE HE2 H 1 6.582 0.001 . 3 . . . . A 6 PHE HE2 . 31274 1 32 . 1 . 1 6 6 PHE HZ H 1 5.630 0.000 . 1 . . . . A 6 PHE HZ . 31274 1 33 . 1 . 1 7 7 LYS H H 1 7.888 0.001 . 1 . . . . A 7 LYS H . 31274 1 34 . 1 . 1 7 7 LYS HA H 1 4.365 0.002 . 1 . . . . A 7 LYS HA . 31274 1 35 . 1 . 1 7 7 LYS HB2 H 1 1.926 0.000 . 2 . . . . A 7 LYS HB2 . 31274 1 36 . 1 . 1 7 7 LYS HB3 H 1 1.890 0.000 . 2 . . . . A 7 LYS HB3 . 31274 1 37 . 1 . 1 7 7 LYS HG2 H 1 1.370 0.000 . 2 . . . . A 7 LYS HG2 . 31274 1 38 . 1 . 1 7 7 LYS HG3 H 1 1.273 0.001 . 2 . . . . A 7 LYS HG3 . 31274 1 39 . 1 . 1 7 7 LYS HD2 H 1 1.636 0.001 . 2 . . . . A 7 LYS HD2 . 31274 1 40 . 1 . 1 7 7 LYS HD3 H 1 1.636 0.001 . 2 . . . . A 7 LYS HD3 . 31274 1 41 . 1 . 1 7 7 LYS HE2 H 1 2.910 0.000 . 2 . . . . A 7 LYS HE2 . 31274 1 42 . 1 . 1 7 7 LYS HE3 H 1 2.910 0.000 . 2 . . . . A 7 LYS HE3 . 31274 1 43 . 1 . 1 8 8 ALA H H 1 7.745 0.004 . 1 . . . . A 8 ALA H . 31274 1 44 . 1 . 1 8 8 ALA HA H 1 4.099 0.000 . 1 . . . . A 8 ALA HA . 31274 1 45 . 1 . 1 8 8 ALA HB1 H 1 1.492 0.001 . 1 . . . . A 8 ALA HB1 . 31274 1 46 . 1 . 1 8 8 ALA HB2 H 1 1.492 0.001 . 1 . . . . A 8 ALA HB2 . 31274 1 47 . 1 . 1 8 8 ALA HB3 H 1 1.492 0.001 . 1 . . . . A 8 ALA HB3 . 31274 1 48 . 1 . 1 9 9 VAL H H 1 7.897 0.000 . 1 . . . . A 9 VAL H . 31274 1 49 . 1 . 1 9 9 VAL HA H 1 3.536 0.000 . 1 . . . . A 9 VAL HA . 31274 1 50 . 1 . 1 9 9 VAL HB H 1 1.498 0.003 . 1 . . . . A 9 VAL HB . 31274 1 51 . 1 . 1 9 9 VAL HG11 H 1 -0.100 0.000 . 2 . . . . A 9 VAL HG11 . 31274 1 52 . 1 . 1 9 9 VAL HG12 H 1 -0.100 0.000 . 2 . . . . A 9 VAL HG12 . 31274 1 53 . 1 . 1 9 9 VAL HG13 H 1 -0.100 0.000 . 2 . . . . A 9 VAL HG13 . 31274 1 54 . 1 . 1 9 9 VAL HG21 H 1 0.773 0.002 . 2 . . . . A 9 VAL HG21 . 31274 1 55 . 1 . 1 9 9 VAL HG22 H 1 0.773 0.002 . 2 . . . . A 9 VAL HG22 . 31274 1 56 . 1 . 1 9 9 VAL HG23 H 1 0.773 0.002 . 2 . . . . A 9 VAL HG23 . 31274 1 57 . 1 . 1 10 10 PHE H H 1 8.389 0.002 . 1 . . . . A 10 PHE H . 31274 1 58 . 1 . 1 10 10 PHE HA H 1 4.234 0.000 . 1 . . . . A 10 PHE HA . 31274 1 59 . 1 . 1 10 10 PHE HB2 H 1 2.949 0.001 . 2 . . . . A 10 PHE HB2 . 31274 1 60 . 1 . 1 10 10 PHE HB3 H 1 2.471 0.002 . 2 . . . . A 10 PHE HB3 . 31274 1 61 . 1 . 1 10 10 PHE HD1 H 1 6.385 0.002 . 3 . . . . A 10 PHE HD1 . 31274 1 62 . 1 . 1 10 10 PHE HD2 H 1 6.385 0.002 . 3 . . . . A 10 PHE HD2 . 31274 1 63 . 1 . 1 10 10 PHE HE1 H 1 6.624 0.000 . 3 . . . . A 10 PHE HE1 . 31274 1 64 . 1 . 1 10 10 PHE HE2 H 1 6.624 0.000 . 3 . . . . A 10 PHE HE2 . 31274 1 65 . 1 . 1 10 10 PHE HZ H 1 6.823 0.001 . 1 . . . . A 10 PHE HZ . 31274 1 66 . 1 . 1 11 11 GLY H H 1 8.265 0.002 . 1 . . . . A 11 GLY H . 31274 1 67 . 1 . 1 11 11 GLY HA2 H 1 3.907 0.000 . 2 . . . . A 11 GLY HA2 . 31274 1 68 . 1 . 1 12 12 NLE H H 1 7.553 0.003 . 1 . . . . A 12 NLE H . 31274 1 69 . 1 . 1 12 12 NLE HA H 1 4.754 0.001 . 1 . . . . A 12 NLE HA . 31274 1 70 . 1 . 1 12 12 NLE HB2 H 1 1.788 0.002 . 2 . . . . A 12 NLE HB2 . 31274 1 71 . 1 . 1 12 12 NLE HB3 H 1 2.053 0.002 . 2 . . . . A 12 NLE HB3 . 31274 1 72 . 1 . 1 12 12 NLE HD2 H 1 1.267 0.003 . 2 . . . . A 12 NLE HD2 . 31274 1 73 . 1 . 1 12 12 NLE HD3 H 1 1.399 0.006 . 2 . . . . A 12 NLE HD3 . 31274 1 74 . 1 . 1 12 12 NLE HE1 H 1 0.899 0.002 . 1 . . . . A 12 NLE HE1 . 31274 1 75 . 1 . 1 12 12 NLE HE2 H 1 0.899 0.002 . 1 . . . . A 12 NLE HE2 . 31274 1 76 . 1 . 1 12 12 NLE HE3 H 1 0.899 0.002 . 1 . . . . A 12 NLE HE3 . 31274 1 77 . 1 . 1 12 12 NLE HG2 H 1 1.543 0.002 . . . . . . A 12 NLE HG2 . 31274 1 78 . 1 . 1 12 12 NLE HG3 H 1 1.543 0.002 . . . . . . A 12 NLE HG3 . 31274 1 79 . 1 . 1 13 13 THR H H 1 8.085 0.002 . 1 . . . . A 13 THR H . 31274 1 80 . 1 . 1 13 13 THR HA H 1 4.512 0.001 . 1 . . . . A 13 THR HA . 31274 1 81 . 1 . 1 13 13 THR HB H 1 4.698 0.001 . 1 . . . . A 13 THR HB . 31274 1 82 . 1 . 1 13 13 THR HG21 H 1 1.368 0.000 . 1 . . . . A 13 THR HG21 . 31274 1 83 . 1 . 1 13 13 THR HG22 H 1 1.368 0.000 . 1 . . . . A 13 THR HG22 . 31274 1 84 . 1 . 1 13 13 THR HG23 H 1 1.368 0.000 . 1 . . . . A 13 THR HG23 . 31274 1 85 . 1 . 1 14 14 ARG H H 1 8.768 0.001 . 1 . . . . A 14 ARG H . 31274 1 86 . 1 . 1 14 14 ARG HA H 1 3.211 0.001 . 1 . . . . A 14 ARG HA . 31274 1 87 . 1 . 1 14 14 ARG HB2 H 1 1.331 0.000 . 2 . . . . A 14 ARG HB2 . 31274 1 88 . 1 . 1 14 14 ARG HB3 H 1 1.182 0.002 . 2 . . . . A 14 ARG HB3 . 31274 1 89 . 1 . 1 14 14 ARG HG2 H 1 0.857 0.000 . 2 . . . . A 14 ARG HG2 . 31274 1 90 . 1 . 1 14 14 ARG HG3 H 1 0.536 0.001 . 2 . . . . A 14 ARG HG3 . 31274 1 91 . 1 . 1 14 14 ARG HD2 H 1 2.868 0.001 . 2 . . . . A 14 ARG HD2 . 31274 1 92 . 1 . 1 14 14 ARG HD3 H 1 2.774 0.005 . 2 . . . . A 14 ARG HD3 . 31274 1 93 . 1 . 1 14 14 ARG HE H 1 7.064 0.002 . 1 . . . . A 14 ARG HE . 31274 1 94 . 1 . 1 15 15 SER H H 1 8.273 0.001 . 1 . . . . A 15 SER H . 31274 1 95 . 1 . 1 15 15 SER HA H 1 4.077 0.000 . 1 . . . . A 15 SER HA . 31274 1 96 . 1 . 1 15 15 SER HB2 H 1 3.793 0.002 . 2 . . . . A 15 SER HB2 . 31274 1 97 . 1 . 1 15 15 SER HB3 H 1 3.754 0.002 . 2 . . . . A 15 SER HB3 . 31274 1 98 . 1 . 1 16 16 ALA H H 1 7.742 0.002 . 1 . . . . A 16 ALA H . 31274 1 99 . 1 . 1 16 16 ALA HA H 1 4.091 0.004 . 1 . . . . A 16 ALA HA . 31274 1 100 . 1 . 1 16 16 ALA HB1 H 1 1.531 0.002 . 1 . . . . A 16 ALA HB1 . 31274 1 101 . 1 . 1 16 16 ALA HB2 H 1 1.531 0.002 . 1 . . . . A 16 ALA HB2 . 31274 1 102 . 1 . 1 16 16 ALA HB3 H 1 1.531 0.002 . 1 . . . . A 16 ALA HB3 . 31274 1 103 . 1 . 1 17 17 PHE H H 1 8.705 0.001 . 1 . . . . A 17 PHE H . 31274 1 104 . 1 . 1 17 17 PHE HA H 1 3.856 0.001 . 1 . . . . A 17 PHE HA . 31274 1 105 . 1 . 1 17 17 PHE HB2 H 1 3.219 0.001 . 2 . . . . A 17 PHE HB2 . 31274 1 106 . 1 . 1 17 17 PHE HB3 H 1 2.972 0.002 . 2 . . . . A 17 PHE HB3 . 31274 1 107 . 1 . 1 17 17 PHE HD1 H 1 6.917 0.001 . 3 . . . . A 17 PHE HD1 . 31274 1 108 . 1 . 1 17 17 PHE HD2 H 1 6.917 0.001 . 3 . . . . A 17 PHE HD2 . 31274 1 109 . 1 . 1 17 17 PHE HE1 H 1 7.056 0.001 . 3 . . . . A 17 PHE HE1 . 31274 1 110 . 1 . 1 17 17 PHE HE2 H 1 7.056 0.001 . 3 . . . . A 17 PHE HE2 . 31274 1 111 . 1 . 1 17 17 PHE HZ H 1 7.064 0.000 . 1 . . . . A 17 PHE HZ . 31274 1 112 . 1 . 1 18 18 ALA H H 1 7.876 0.001 . 1 . . . . A 18 ALA H . 31274 1 113 . 1 . 1 18 18 ALA HA H 1 3.963 0.001 . 1 . . . . A 18 ALA HA . 31274 1 114 . 1 . 1 18 18 ALA HB1 H 1 1.451 0.000 . 1 . . . . A 18 ALA HB1 . 31274 1 115 . 1 . 1 18 18 ALA HB2 H 1 1.451 0.000 . 1 . . . . A 18 ALA HB2 . 31274 1 116 . 1 . 1 18 18 ALA HB3 H 1 1.451 0.000 . 1 . . . . A 18 ALA HB3 . 31274 1 117 . 1 . 1 19 19 ASN H H 1 7.176 0.002 . 1 . . . . A 19 ASN H . 31274 1 118 . 1 . 1 19 19 ASN HA H 1 4.660 0.001 . 1 . . . . A 19 ASN HA . 31274 1 119 . 1 . 1 19 19 ASN HB2 H 1 2.861 0.001 . 2 . . . . A 19 ASN HB2 . 31274 1 120 . 1 . 1 19 19 ASN HB3 H 1 2.658 0.002 . 2 . . . . A 19 ASN HB3 . 31274 1 121 . 1 . 1 19 19 ASN HD21 H 1 6.863 0.001 . 2 . . . . A 19 ASN HD21 . 31274 1 122 . 1 . 1 19 19 ASN HD22 H 1 7.524 0.001 . 2 . . . . A 19 ASN HD22 . 31274 1 123 . 1 . 1 20 20 LEU H H 1 7.413 0.000 . 1 . . . . A 20 LEU H . 31274 1 124 . 1 . 1 20 20 LEU HA H 1 4.325 0.002 . 1 . . . . A 20 LEU HA . 31274 1 125 . 1 . 1 20 20 LEU HB2 H 1 1.613 0.001 . 2 . . . . A 20 LEU HB2 . 31274 1 126 . 1 . 1 20 20 LEU HB3 H 1 0.827 0.002 . 2 . . . . A 20 LEU HB3 . 31274 1 127 . 1 . 1 20 20 LEU HG H 1 1.809 0.000 . 1 . . . . A 20 LEU HG . 31274 1 128 . 1 . 1 20 20 LEU HD11 H 1 0.457 0.002 . 2 . . . . A 20 LEU HD11 . 31274 1 129 . 1 . 1 20 20 LEU HD12 H 1 0.457 0.002 . 2 . . . . A 20 LEU HD12 . 31274 1 130 . 1 . 1 20 20 LEU HD13 H 1 0.457 0.002 . 2 . . . . A 20 LEU HD13 . 31274 1 131 . 1 . 1 20 20 LEU HD21 H 1 0.731 0.001 . 2 . . . . A 20 LEU HD21 . 31274 1 132 . 1 . 1 20 20 LEU HD22 H 1 0.731 0.001 . 2 . . . . A 20 LEU HD22 . 31274 1 133 . 1 . 1 20 20 LEU HD23 H 1 0.731 0.001 . 2 . . . . A 20 LEU HD23 . 31274 1 134 . 1 . 1 21 21 PRO HA H 1 4.365 0.000 . 1 . . . . A 21 PRO HA . 31274 1 135 . 1 . 1 21 21 PRO HB2 H 1 2.360 0.002 . 2 . . . . A 21 PRO HB2 . 31274 1 136 . 1 . 1 21 21 PRO HB3 H 1 1.089 0.002 . 2 . . . . A 21 PRO HB3 . 31274 1 137 . 1 . 1 21 21 PRO HG2 H 1 2.077 0.002 . 2 . . . . A 21 PRO HG2 . 31274 1 138 . 1 . 1 21 21 PRO HG3 H 1 1.609 0.003 . 2 . . . . A 21 PRO HG3 . 31274 1 139 . 1 . 1 21 21 PRO HD2 H 1 3.798 0.001 . 2 . . . . A 21 PRO HD2 . 31274 1 140 . 1 . 1 21 21 PRO HD3 H 1 3.099 0.001 . 2 . . . . A 21 PRO HD3 . 31274 1 141 . 1 . 1 22 22 LEU H H 1 8.908 0.001 . 1 . . . . A 22 LEU H . 31274 1 142 . 1 . 1 22 22 LEU HA H 1 3.764 0.002 . 1 . . . . A 22 LEU HA . 31274 1 143 . 1 . 1 22 22 LEU HB2 H 1 1.717 0.003 . 2 . . . . A 22 LEU HB2 . 31274 1 144 . 1 . 1 22 22 LEU HB3 H 1 1.717 0.003 . 2 . . . . A 22 LEU HB3 . 31274 1 145 . 1 . 1 22 22 LEU HG H 1 1.647 0.001 . 1 . . . . A 22 LEU HG . 31274 1 146 . 1 . 1 22 22 LEU HD11 H 1 0.901 0.002 . 2 . . . . A 22 LEU HD11 . 31274 1 147 . 1 . 1 22 22 LEU HD12 H 1 0.901 0.002 . 2 . . . . A 22 LEU HD12 . 31274 1 148 . 1 . 1 22 22 LEU HD13 H 1 0.901 0.002 . 2 . . . . A 22 LEU HD13 . 31274 1 149 . 1 . 1 22 22 LEU HD21 H 1 0.946 0.004 . 2 . . . . A 22 LEU HD21 . 31274 1 150 . 1 . 1 22 22 LEU HD22 H 1 0.946 0.004 . 2 . . . . A 22 LEU HD22 . 31274 1 151 . 1 . 1 22 22 LEU HD23 H 1 0.946 0.004 . 2 . . . . A 22 LEU HD23 . 31274 1 152 . 1 . 1 23 23 TRP H H 1 8.020 0.002 . 1 . . . . A 23 TRP H . 31274 1 153 . 1 . 1 23 23 TRP HA H 1 4.419 0.002 . 1 . . . . A 23 TRP HA . 31274 1 154 . 1 . 1 23 23 TRP HB2 H 1 3.491 0.001 . 2 . . . . A 23 TRP HB2 . 31274 1 155 . 1 . 1 23 23 TRP HB3 H 1 3.230 0.003 . 2 . . . . A 23 TRP HB3 . 31274 1 156 . 1 . 1 23 23 TRP HD1 H 1 7.561 0.000 . 1 . . . . A 23 TRP HD1 . 31274 1 157 . 1 . 1 23 23 TRP HE1 H 1 10.541 0.000 . 1 . . . . A 23 TRP HE1 . 31274 1 158 . 1 . 1 23 23 TRP HE3 H 1 7.393 0.000 . 1 . . . . A 23 TRP HE3 . 31274 1 159 . 1 . 1 23 23 TRP HZ2 H 1 7.525 0.000 . 1 . . . . A 23 TRP HZ2 . 31274 1 160 . 1 . 1 23 23 TRP HZ3 H 1 7.113 0.000 . 1 . . . . A 23 TRP HZ3 . 31274 1 161 . 1 . 1 23 23 TRP HH2 H 1 7.257 0.001 . 1 . . . . A 23 TRP HH2 . 31274 1 162 . 1 . 1 24 24 LYS H H 1 6.117 0.001 . 1 . . . . A 24 LYS H . 31274 1 163 . 1 . 1 24 24 LYS HA H 1 3.667 0.001 . 1 . . . . A 24 LYS HA . 31274 1 164 . 1 . 1 24 24 LYS HB2 H 1 1.289 0.000 . 2 . . . . A 24 LYS HB2 . 31274 1 165 . 1 . 1 24 24 LYS HB3 H 1 0.424 0.001 . 2 . . . . A 24 LYS HB3 . 31274 1 166 . 1 . 1 24 24 LYS HG2 H 1 0.823 0.000 . 2 . . . . A 24 LYS HG2 . 31274 1 167 . 1 . 1 24 24 LYS HG3 H 1 0.614 0.006 . 2 . . . . A 24 LYS HG3 . 31274 1 168 . 1 . 1 24 24 LYS HD2 H 1 1.433 0.000 . 2 . . . . A 24 LYS HD2 . 31274 1 169 . 1 . 1 24 24 LYS HD3 H 1 1.388 0.000 . 2 . . . . A 24 LYS HD3 . 31274 1 170 . 1 . 1 24 24 LYS HE2 H 1 2.827 0.000 . 2 . . . . A 24 LYS HE2 . 31274 1 171 . 1 . 1 24 24 LYS HE3 H 1 2.746 0.002 . 2 . . . . A 24 LYS HE3 . 31274 1 172 . 1 . 1 25 25 GLN H H 1 7.630 0.002 . 1 . . . . A 25 GLN H . 31274 1 173 . 1 . 1 25 25 GLN HA H 1 3.426 0.001 . 1 . . . . A 25 GLN HA . 31274 1 174 . 1 . 1 25 25 GLN HB2 H 1 2.064 0.002 . 2 . . . . A 25 GLN HB2 . 31274 1 175 . 1 . 1 25 25 GLN HB3 H 1 1.949 0.000 . 2 . . . . A 25 GLN HB3 . 31274 1 176 . 1 . 1 25 25 GLN HG2 H 1 1.853 0.003 . 2 . . . . A 25 GLN HG2 . 31274 1 177 . 1 . 1 25 25 GLN HG3 H 1 1.015 0.000 . 2 . . . . A 25 GLN HG3 . 31274 1 178 . 1 . 1 25 25 GLN HE21 H 1 6.582 0.001 . 2 . . . . A 25 GLN HE21 . 31274 1 179 . 1 . 1 25 25 GLN HE22 H 1 7.357 0.002 . 2 . . . . A 25 GLN HE22 . 31274 1 180 . 1 . 1 26 26 GLN H H 1 8.132 0.001 . 1 . . . . A 26 GLN H . 31274 1 181 . 1 . 1 26 26 GLN HA H 1 4.077 0.002 . 1 . . . . A 26 GLN HA . 31274 1 182 . 1 . 1 26 26 GLN HB2 H 1 2.248 0.001 . 2 . . . . A 26 GLN HB2 . 31274 1 183 . 1 . 1 26 26 GLN HB3 H 1 2.127 0.001 . 2 . . . . A 26 GLN HB3 . 31274 1 184 . 1 . 1 26 26 GLN HG2 H 1 2.509 0.000 . 2 . . . . A 26 GLN HG2 . 31274 1 185 . 1 . 1 26 26 GLN HE21 H 1 6.934 0.001 . 2 . . . . A 26 GLN HE21 . 31274 1 186 . 1 . 1 26 26 GLN HE22 H 1 7.519 0.002 . 2 . . . . A 26 GLN HE22 . 31274 1 187 . 1 . 1 27 27 ASN H H 1 7.878 0.001 . 1 . . . . A 27 ASN H . 31274 1 188 . 1 . 1 27 27 ASN HA H 1 4.575 0.001 . 1 . . . . A 27 ASN HA . 31274 1 189 . 1 . 1 27 27 ASN HB2 H 1 3.000 0.001 . 2 . . . . A 27 ASN HB2 . 31274 1 190 . 1 . 1 27 27 ASN HB3 H 1 2.964 0.000 . 2 . . . . A 27 ASN HB3 . 31274 1 191 . 1 . 1 27 27 ASN HD21 H 1 7.268 0.003 . 2 . . . . A 27 ASN HD21 . 31274 1 192 . 1 . 1 27 27 ASN HD22 H 1 7.889 0.000 . 2 . . . . A 27 ASN HD22 . 31274 1 193 . 1 . 1 28 28 LEU H H 1 8.162 0.000 . 1 . . . . A 28 LEU H . 31274 1 194 . 1 . 1 28 28 LEU HA H 1 4.326 0.002 . 1 . . . . A 28 LEU HA . 31274 1 195 . 1 . 1 28 28 LEU HB2 H 1 2.051 0.001 . 2 . . . . A 28 LEU HB2 . 31274 1 196 . 1 . 1 28 28 LEU HB3 H 1 1.738 0.000 . 2 . . . . A 28 LEU HB3 . 31274 1 197 . 1 . 1 28 28 LEU HG H 1 1.841 0.001 . 1 . . . . A 28 LEU HG . 31274 1 198 . 1 . 1 28 28 LEU HD11 H 1 0.943 0.000 . 2 . . . . A 28 LEU HD11 . 31274 1 199 . 1 . 1 28 28 LEU HD12 H 1 0.943 0.000 . 2 . . . . A 28 LEU HD12 . 31274 1 200 . 1 . 1 28 28 LEU HD13 H 1 0.943 0.000 . 2 . . . . A 28 LEU HD13 . 31274 1 201 . 1 . 1 28 28 LEU HD21 H 1 1.050 0.002 . 2 . . . . A 28 LEU HD21 . 31274 1 202 . 1 . 1 28 28 LEU HD22 H 1 1.050 0.002 . 2 . . . . A 28 LEU HD22 . 31274 1 203 . 1 . 1 28 28 LEU HD23 H 1 1.050 0.002 . 2 . . . . A 28 LEU HD23 . 31274 1 204 . 1 . 1 29 29 LYS H H 1 8.135 0.001 . 1 . . . . A 29 LYS H . 31274 1 205 . 1 . 1 29 29 LYS HA H 1 4.020 0.001 . 1 . . . . A 29 LYS HA . 31274 1 206 . 1 . 1 29 29 LYS HB2 H 1 1.934 0.001 . 2 . . . . A 29 LYS HB2 . 31274 1 207 . 1 . 1 29 29 LYS HB3 H 1 1.481 0.003 . 2 . . . . A 29 LYS HB3 . 31274 1 208 . 1 . 1 29 29 LYS HG2 H 1 1.814 0.000 . 2 . . . . A 29 LYS HG2 . 31274 1 209 . 1 . 1 29 29 LYS HG3 H 1 1.814 0.000 . 2 . . . . A 29 LYS HG3 . 31274 1 210 . 1 . 1 29 29 LYS HD2 H 1 1.758 0.001 . 2 . . . . A 29 LYS HD2 . 31274 1 211 . 1 . 1 29 29 LYS HD3 H 1 1.758 0.001 . 2 . . . . A 29 LYS HD3 . 31274 1 212 . 1 . 1 29 29 LYS HE2 H 1 2.892 0.002 . 2 . . . . A 29 LYS HE2 . 31274 1 213 . 1 . 1 29 29 LYS HE3 H 1 2.892 0.002 . 2 . . . . A 29 LYS HE3 . 31274 1 214 . 1 . 1 30 30 XCP H H 1 7.680 0.001 . 1 . . . . A 30 XCP H . 31274 1 215 . 1 . 1 30 30 XCP HA H 1 2.778 0.001 . 1 . . . . A 30 XCP HA . 31274 1 216 . 1 . 1 30 30 XCP HB H 1 4.233 0.001 . 1 . . . . A 30 XCP HB . 31274 1 217 . 1 . 1 30 30 XCP HD H 1 1.761 0.002 . 1 . . . . A 30 XCP HD . 31274 1 218 . 1 . 1 30 30 XCP HDA H 1 1.761 0.002 . 1 . . . . A 30 XCP HDA . 31274 1 219 . 1 . 1 30 30 XCP HE H 1 1.838 0.002 . 1 . . . . A 30 XCP HE . 31274 1 220 . 1 . 1 30 30 XCP HEA H 1 2.058 0.002 . 1 1 . . . A 30 XCP HEA . 31274 1 221 . 1 . 1 30 30 XCP HG H 1 2.014 0.001 . 1 . . . . A 30 XCP HG . 31274 1 222 . 1 . 1 30 30 XCP HGA H 1 2.014 0.001 . 1 . . . . A 30 XCP HGA . 31274 1 223 . 1 . 1 31 31 GLU H H 1 8.452 0.001 . 1 . . . . A 31 GLU H . 31274 1 224 . 1 . 1 31 31 GLU HA H 1 4.070 0.002 . 1 . . . . A 31 GLU HA . 31274 1 225 . 1 . 1 31 31 GLU HB2 H 1 2.227 0.000 . 2 . . . . A 31 GLU HB2 . 31274 1 226 . 1 . 1 31 31 GLU HG2 H 1 2.466 0.000 . 2 . . . . A 31 GLU HG2 . 31274 1 227 . 1 . 1 31 31 GLU HG3 H 1 2.466 0.000 . 2 . . . . A 31 GLU HG3 . 31274 1 228 . 1 . 1 32 32 LYS H H 1 8.048 0.001 . 1 . . . . A 32 LYS H . 31274 1 229 . 1 . 1 32 32 LYS HA H 1 4.363 0.002 . 1 . . . . A 32 LYS HA . 31274 1 230 . 1 . 1 32 32 LYS HB2 H 1 1.861 0.001 . 2 . . . . A 32 LYS HB2 . 31274 1 231 . 1 . 1 32 32 LYS HB3 H 1 1.716 0.001 . 2 . . . . A 32 LYS HB3 . 31274 1 232 . 1 . 1 32 32 LYS HG2 H 1 1.442 0.004 . 2 . . . . A 32 LYS HG2 . 31274 1 233 . 1 . 1 32 32 LYS HG3 H 1 1.057 0.001 . 2 . . . . A 32 LYS HG3 . 31274 1 234 . 1 . 1 32 32 LYS HD2 H 1 1.365 0.001 . 2 . . . . A 32 LYS HD2 . 31274 1 235 . 1 . 1 32 32 LYS HD3 H 1 1.365 0.001 . 2 . . . . A 32 LYS HD3 . 31274 1 236 . 1 . 1 32 32 LYS HE2 H 1 2.818 0.000 . 2 . . . . A 32 LYS HE2 . 31274 1 237 . 1 . 1 32 32 LYS HE3 H 1 2.818 0.000 . 2 . . . . A 32 LYS HE3 . 31274 1 238 . 1 . 1 33 33 GLY H H 1 7.980 0.002 . 1 . . . . A 33 GLY H . 31274 1 239 . 1 . 1 33 33 GLY HA2 H 1 3.829 0.002 . 2 . . . . A 33 GLY HA2 . 31274 1 240 . 1 . 1 34 34 LEU H H 1 8.217 0.001 . 1 . . . . A 34 LEU H . 31274 1 241 . 1 . 1 34 34 LEU HA H 1 4.283 0.001 . 1 . . . . A 34 LEU HA . 31274 1 242 . 1 . 1 34 34 LEU HB2 H 1 1.485 0.001 . 2 . . . . A 34 LEU HB2 . 31274 1 243 . 1 . 1 34 34 LEU HB3 H 1 1.459 0.002 . 2 . . . . A 34 LEU HB3 . 31274 1 244 . 1 . 1 34 34 LEU HG H 1 1.377 0.002 . 1 . . . . A 34 LEU HG . 31274 1 245 . 1 . 1 34 34 LEU HD11 H 1 0.771 0.002 . 2 . . . . A 34 LEU HD11 . 31274 1 246 . 1 . 1 34 34 LEU HD12 H 1 0.771 0.002 . 2 . . . . A 34 LEU HD12 . 31274 1 247 . 1 . 1 34 34 LEU HD13 H 1 0.771 0.002 . 2 . . . . A 34 LEU HD13 . 31274 1 248 . 1 . 1 34 34 LEU HD21 H 1 0.801 0.002 . 2 . . . . A 34 LEU HD21 . 31274 1 249 . 1 . 1 34 34 LEU HD22 H 1 0.801 0.002 . 2 . . . . A 34 LEU HD22 . 31274 1 250 . 1 . 1 34 34 LEU HD23 H 1 0.801 0.002 . 2 . . . . A 34 LEU HD23 . 31274 1 251 . 1 . 1 35 35 PHE H H 1 7.990 0.000 . 1 . . . . A 35 PHE H . 31274 1 252 . 1 . 1 35 35 PHE HA H 1 4.530 0.001 . 1 . . . . A 35 PHE HA . 31274 1 253 . 1 . 1 35 35 PHE HB2 H 1 3.209 0.001 . 2 . . . . A 35 PHE HB2 . 31274 1 254 . 1 . 1 35 35 PHE HB3 H 1 2.963 0.001 . 2 . . . . A 35 PHE HB3 . 31274 1 255 . 1 . 1 35 35 PHE HD1 H 1 7.253 0.002 . 3 . . . . A 35 PHE HD1 . 31274 1 256 . 1 . 1 35 35 PHE HD2 H 1 7.253 0.002 . 3 . . . . A 35 PHE HD2 . 31274 1 257 . 1 . 1 35 35 PHE HE1 H 1 7.342 0.000 . 3 . . . . A 35 PHE HE1 . 31274 1 258 . 1 . 1 35 35 PHE HE2 H 1 7.342 0.000 . 3 . . . . A 35 PHE HE2 . 31274 1 259 . 1 . 1 35 35 PHE HZ H 1 7.307 0.000 . 1 . . . . A 35 PHE HZ . 31274 1 260 . 1 . 1 36 36 NH2 HN1 H 1 7.169 0.000 . 2 . . . . A 36 NH2 HN1 . 31274 1 261 . 1 . 1 36 36 NH2 HN2 H 1 7.516 0.001 . 2 . . . . A 36 NH2 HN2 . 31274 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 31274 _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 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 ; Assignment w1 w2 Volume Data Height ?-? 7.984 8.448 4.24e+06 ga 179438 ?-? 1.611 10.540 9.10e+06 ga 350651 ?-? 1.845 9.761 1.92e+07 ga 693748 ?-? 2.363 10.540 1.15e+07 ga 539636 ?-? 2.076 10.539 8.04e+06 ga 301552 ?-? 2.819 9.760 2.31e+07 ga 731725 ?-? 2.663 9.760 8.67e+06 ga 329570 ?-? 4.627 9.761 2.10e+07 ga 999730 ?-? 4.419 9.761 1.34e+07 ga 556907 ?-? 4.267 9.760 7.09e+07 ga 3712291 ?-? 4.118 9.760 3.22e+07 ga 1368266 ?-? 10.546 7.553 6.94e+07 ga 4727877 ?-? 10.546 7.520 3.14e+07 ga 1403505 ?-? 0.952 9.761 1.15e+07 ga 338933 ?-? 2.768 9.273 3.77e+07 ga 1117728 ?-? 2.723 9.273 2.98e+07 ga 1491817 ?-? 2.769 8.878 1.79e+07 ga 622411 ?-? 2.724 8.878 2.05e+07 ga 717358 ?-? 4.118 9.273 1.70e+07 ga 771782 ?-? 4.415 9.273 6.20e+07 ga 2843327 ?-? 4.625 9.273 6.05e+07 ga 3786009 ?-? 8.884 9.273 2.55e+07 ga 1202089 ?-? 1.090 8.906 1.07e+07 ga 328380 ?-? 0.945 8.906 6.56e+06 ga 230195 ?-? 0.946 8.846 7.51e+06 ga 283474 ?-? 0.900 8.907 4.79e+06 ga 265549 ?-? 0.857 8.764 1.81e+07 ga 569816 ?-? 1.182 8.764 4.24e+07 ga 1480488 ?-? 1.324 8.764 1.64e+07 ga 826346 ?-? 1.363 8.764 2.04e+07 ga 745276 ?-? 1.543 8.702 9.32e+06 ga 308814 ?-? 1.491 8.702 2.97e+07 ga 1412657 ?-? 1.446 8.703 6.56e+06 ga 268194 ?-? 1.721 8.907 6.83e+07 ga 2583308 ?-? 1.648 8.907 2.25e+07 ga 735087 ?-? 1.845 8.846 1.28e+07 ga 463155 ?-? 2.031 8.878 6.86e+07 ga 1809152 ?-? 2.427 8.878 1.20e+07 ga 402218 ?-? 2.363 8.907 1.27e+07 ga 471293 ?-? 2.347 8.878 1.16e+07 ga 350912 ?-? 2.821 8.845 2.19e+07 ga 692794 ?-? 2.662 8.846 1.13e+07 ga 364995 ?-? 3.001 8.846 4.85e+07 ga 2258431 ?-? 2.974 8.702 5.00e+07 ga 2163089 ?-? 3.218 8.702 5.64e+07 ga 2193258 ?-? 3.213 8.764 2.54e+07 ga 1316107 ?-? 3.398 8.846 4.17e+07 ga 1699147 ?-? 3.896 8.846 2.49e+07 ga 1277660 ?-? 3.857 8.702 2.49e+07 ga 1159828 ?-? 3.765 8.907 2.75e+07 ga 1402345 ?-? 4.115 8.878 3.24e+07 ga 1596162 ?-? 4.099 8.702 1.19e+07 ga 472180 ?-? 4.517 8.764 6.90e+07 ga 4159704 ?-? 4.510 8.846 1.29e+07 ga 437263 ?-? 4.412 8.878 3.06e+07 ga 852676 ?-? 4.405 8.846 1.30e+07 ga 539783 ?-? 4.366 8.907 1.03e+08 ga 4402990 ?-? 4.705 8.764 5.33e+07 ga 2662420 ?-? 4.626 8.878 5.09e+06 ga 205585 ?-? 1.265 8.703 6.24e+06 ga 212866 ?-? 0.901 8.702 5.14e+06 ga 188944 ?-? 0.536 8.763 6.46e+06 ga 213892 ?-? 4.112 8.848 7.04e+06 ga 247495 ?-? 0.769 8.388 1.07e+07 ga 333506 ?-? 0.790 8.217 1.32e+07 ga 272448 ?-? 0.947 8.159 9.45e+06 ga 401416 ?-? 0.946 8.132 8.21e+06 ga 316203 ?-? 1.049 8.158 8.28e+06 ga 309753 ?-? 1.049 8.135 7.10e+06 ga 180873 ?-? 1.087 8.020 1.30e+07 ga 367836 ?-? 1.055 8.045 1.41e+07 ga 351328 ?-? 1.183 8.271 1.73e+07 ga 567092 ?-? 1.273 8.082 8.16e+06 ga 290432 ?-? 8.277 1.366 6.77e+06 ga 327063 ?-? 8.278 1.324 1.10e+07 ga 359005 ?-? 1.463 8.216 7.85e+07 ga 1946894 ?-? 1.375 8.216 2.21e+07 ga 539131 ?-? 1.488 8.270 8.30e+06 ga 266450 ?-? 1.497 8.387 5.03e+07 ga 1163238 ?-? 1.490 8.082 3.83e+07 ga 1670890 ?-? 1.484 8.134 1.50e+07 ga 452642 ?-? 1.367 8.082 7.00e+07 ga 3038571 ?-? 1.367 8.051 9.81e+06 ga 342910 ?-? 1.441 8.045 3.92e+07 ga 899199 ?-? 1.438 8.083 4.25e+06 ga 196764 ?-? 1.370 7.987 1.47e+07 ga 361110 ?-? 1.457 7.984 1.91e+07 ga 349720 ?-? 1.640 8.020 7.33e+06 ga 180901 ?-? 1.844 8.448 1.05e+07 ga 325987 ?-? 1.760 8.448 6.62e+06 ga 180342 ?-? 1.857 8.215 8.84e+06 ga 194349 ?-? 1.749 8.134 3.89e+07 ga 878656 ?-? 1.742 8.158 3.36e+07 ga 1075845 ?-? 1.718 8.044 2.82e+07 ga 646259 ?-? 1.717 8.019 3.84e+07 ga 1335865 ?-? 1.717 7.978 8.15e+06 ga 191846 ?-? 1.859 7.977 1.30e+07 ga 296089 ?-? 1.791 8.082 4.14e+07 ga 1253328 ?-? 1.862 8.046 5.27e+07 ga 1316025 ?-? 1.844 8.158 3.87e+07 ga 1124102 ?-? 1.825 8.134 4.31e+07 ga 967488 ?-? 1.938 8.133 7.91e+07 ga 2758811 ?-? 2.129 8.130 4.01e+07 ga 1211161 ?-? 2.062 8.131 7.96e+07 ga 1843297 ?-? 2.054 8.158 6.32e+07 ga 2171944 ?-? 2.041 8.074 5.02e+07 ga 1048591 ?-? 2.062 8.449 9.54e+06 ga 368436 ?-? 8.455 2.221 2.85e+07 ga 992472 ?-? 2.248 8.130 4.63e+07 ga 1803621 ?-? 8.051 2.267 6.39e+06 ga 177781 ?-? 8.051 2.223 1.40e+07 ga 410218 ?-? 2.365 8.020 5.91e+06 ga 215573 ?-? 2.512 8.131 3.19e+07 ga 846890 ?-? 2.468 8.448 2.20e+07 ga 735502 ?-? 2.471 8.387 5.47e+07 ga 1267774 ?-? 2.472 8.263 9.75e+06 ga 251775 ?-? 2.662 8.071 2.04e+07 ga 792593 ?-? 2.780 8.448 1.19e+08 ga 3998276 ?-? 2.820 8.071 4.92e+07 ga 1579362 ?-? 2.965 7.988 3.53e+07 ga 1092519 ?-? 3.007 8.158 1.81e+07 ga 587410 ?-? 2.965 8.158 1.42e+07 ga 587150 ?-? 2.953 8.266 7.50e+06 ga 178933 ?-? 2.950 8.388 2.23e+07 ga 667434 ?-? 3.213 8.271 9.98e+06 ga 453898 ?-? 3.234 8.020 4.37e+07 ga 1839921 ?-? 3.211 7.988 1.68e+07 ga 489801 ?-? 3.429 8.159 8.62e+06 ga 321445 ?-? 3.428 8.131 1.22e+07 ga 559537 ?-? 3.493 8.020 2.04e+07 ga 891470 ?-? 3.537 8.388 1.08e+07 ga 341391 ?-? 3.668 8.159 5.40e+06 ga 211628 ?-? 3.765 8.130 6.51e+06 ga 256832 ?-? 3.766 8.019 1.01e+07 ga 448712 ?-? 3.792 8.271 3.51e+07 ga 1307474 ?-? 3.752 8.271 3.06e+07 ga 1255378 ?-? 3.900 8.388 9.42e+06 ga 266730 ?-? 3.889 8.216 2.35e+07 ga 599124 ?-? 3.832 8.217 2.06e+07 ga 622382 ?-? 3.910 8.264 7.56e+07 ga 1875639 ?-? 3.887 7.977 5.53e+07 ga 1287021 ?-? 3.830 7.976 5.16e+07 ga 2120393 ?-? 4.070 8.449 3.14e+07 ga 1430189 ?-? 4.084 8.269 6.69e+07 ga 2771421 ?-? 4.079 8.131 4.05e+07 ga 1792823 ?-? 4.023 8.133 3.33e+07 ga 1170954 ?-? 4.115 8.071 1.50e+07 ga 677714 ?-? 4.071 8.046 1.89e+07 ga 614955 ?-? 4.020 8.046 9.29e+06 ga 297329 ?-? 4.074 7.976 7.41e+06 ga 202319 ?-? 4.371 8.389 9.29e+06 ga 259295 ?-? 4.328 8.449 1.37e+07 ga 612877 ?-? 4.236 8.449 7.63e+06 ga 244954 ?-? 4.237 8.391 2.12e+07 ga 730273 ?-? 4.371 8.265 1.80e+07 ga 583415 ?-? 4.287 8.217 2.85e+07 ga 1239950 ?-? 4.234 8.264 1.21e+07 ga 349595 ?-? 4.236 8.217 2.13e+07 ga 485545 ?-? 4.328 8.159 3.50e+07 ga 1388576 ?-? 4.328 8.135 1.53e+07 ga 570685 ?-? 4.421 8.131 1.02e+07 ga 524760 ?-? 4.416 8.072 1.39e+07 ga 275046 ?-? 4.366 7.976 1.90e+07 ga 608234 ?-? 4.286 7.988 4.65e+07 ga 1633879 ?-? 4.235 7.976 2.08e+07 ga 523428 ?-? 4.423 8.019 3.43e+07 ga 1795601 ?-? 4.413 7.881 8.05e+06 ga 398056 ?-? 4.373 7.884 2.89e+07 ga 1391866 ?-? 4.578 8.449 6.89e+06 ga 202989 ?-? 4.517 8.271 8.48e+06 ga 296515 ?-? 4.579 8.159 1.17e+07 ga 525782 ?-? 4.578 8.133 5.47e+06 ga 232154 ?-? 4.513 8.076 5.09e+07 ga 1896176 ?-? 4.535 7.985 2.29e+07 ga 875334 ?-? 4.580 7.874 3.43e+07 ga 1445206 ?-? 4.510 7.886 9.25e+06 ga 356038 ?-? 4.760 8.082 7.42e+07 ga 3491354 ?-? 4.702 8.082 9.07e+06 ga 334012 ?-? 4.705 8.271 2.86e+07 ga 1440791 ?-? 4.367 8.044 3.17e+07 ga 1009652 ?-? 4.362 8.020 6.13e+06 ga 285500 ?-? 8.455 2.280 2.21e+07 ga 1 ?-? -0.101 7.895 1.22e+07 ga 460281 ?-? 0.432 7.627 1.41e+07 ga 380106 ?-? 0.776 7.988 6.65e+06 ga 185663 ?-? 0.769 7.896 5.57e+07 ga 2115450 ?-? 0.772 7.745 4.79e+06 ga 189030 ?-? 0.949 7.893 5.68e+06 ga 180125 ?-? 0.832 7.627 1.20e+07 ga 257237 ?-? 1.016 7.627 2.62e+07 ga 609938 ?-? 1.088 7.553 2.16e+07 ga 1062949 ?-? 1.277 7.882 9.29e+06 ga 308823 ?-? 1.291 7.627 1.56e+07 ga 561205 ?-? 1.268 7.551 4.00e+07 ga 1085945 ?-? 1.381 7.553 7.28e+06 ga 182098 ?-? 1.369 7.735 1.01e+07 ga 348242 ?-? 1.365 7.880 7.64e+06 ga 244185 ?-? 1.447 7.872 8.92e+07 ga 3877697 ?-? 1.512 7.895 1.03e+08 ga 2021921 ?-? 1.529 7.742 9.06e+07 ga 3965597 ?-? 1.492 7.733 7.30e+07 ga 3085025 ?-? 1.487 7.683 5.90e+06 ga 179213 ?-? 1.615 7.553 6.48e+06 ga 237875 ?-? 1.541 7.551 1.15e+07 ga 286945 ?-? 1.614 7.628 9.13e+06 ga 279542 ?-? 1.932 7.883 5.72e+07 ga 1549762 ?-? 1.888 7.884 4.48e+07 ga 1606312 ?-? 7.746 1.923 1.32e+07 ga 376442 ?-? 7.746 1.893 1.16e+07 ga 367611 ?-? 1.835 7.676 2.44e+07 ga 430941 ?-? 1.764 7.677 5.88e+07 ga 1258375 ?-? 1.950 7.627 2.60e+07 ga 717110 ?-? 1.855 7.627 5.95e+07 ga 1381460 ?-? 1.790 7.553 1.04e+07 ga 305062 ?-? 1.937 7.677 3.93e+07 ga 920290 ?-? 2.017 7.677 2.14e+07 ga 455443 ?-? 2.059 7.679 1.13e+07 ga 205884 ?-? 2.066 7.627 3.96e+07 ga 1112643 ?-? 2.060 7.553 1.28e+07 ga 400001 ?-? 2.130 7.873 2.41e+07 ga 708285 ?-? 2.055 7.874 8.92e+06 ga 206120 ?-? 2.248 7.874 2.19e+07 ga 715870 ?-? 2.473 7.550 1.49e+07 ga 441545 ?-? 2.362 7.553 1.54e+07 ga 845469 ?-? 2.512 7.516 1.88e+07 ga 527485 ?-? 2.658 7.522 1.85e+07 ga 720562 ?-? 2.780 7.679 4.16e+07 ga 1314876 ?-? 2.855 7.521 1.11e+07 ga 334413 ?-? 2.952 7.552 1.34e+07 ga 406508 ?-? 3.008 7.878 7.13e+07 ga 2187141 ?-? 2.968 7.876 5.62e+07 ga 1904207 ?-? 3.220 7.873 4.44e+07 ga 1405456 ?-? 3.234 7.553 3.09e+07 ga 1692713 ?-? 3.207 7.513 5.61e+06 ga 208053 ?-? 3.214 7.734 5.45e+06 ga 197345 ?-? 3.398 7.884 3.31e+07 ga 1380614 ?-? 3.428 7.627 2.63e+07 ga 969462 ?-? 3.493 7.553 1.42e+07 ga 835690 ?-? 3.538 7.895 2.94e+07 ga 1017335 ?-? 3.667 7.874 2.26e+07 ga 790097 ?-? 3.666 7.627 9.07e+06 ga 363089 ?-? 3.767 7.627 1.61e+07 ga 611433 ?-? 3.795 7.733 1.25e+07 ga 473343 ?-? 3.755 7.733 1.45e+07 ga 427981 ?-? 3.966 7.872 3.10e+07 ga 1410506 ?-? 3.895 7.888 1.95e+07 ga 576614 ?-? 3.909 7.550 1.35e+07 ga 466754 ?-? 4.022 7.677 1.26e+07 ga 450057 ?-? 4.083 7.874 3.75e+07 ga 1168423 ?-? 4.093 7.739 6.58e+07 ga 2331666 ?-? 4.075 7.679 8.91e+06 ga 217118 ?-? 4.098 7.522 1.12e+07 ga 374081 ?-? 4.092 7.549 1.57e+07 ga 501699 ?-? 4.237 7.673 2.07e+07 ga 703875 ?-? 4.370 7.742 9.71e+06 ga 446652 ?-? 4.415 7.554 9.16e+06 ga 442079 ?-? 4.371 7.551 5.04e+07 ga 1859745 ?-? 4.508 7.742 1.81e+07 ga 843767 ?-? 4.578 7.674 7.50e+06 ga 253232 ?-? 4.533 7.511 9.86e+06 ga 607963 ?-? 4.705 7.733 7.99e+06 ga 361721 ?-? 4.761 7.550 3.02e+07 ga 1283072 ?-? 3.859 7.873 1.37e+07 ga 312314 ?-? 0.456 7.408 1.53e+07 ga 493321 ?-? 0.733 7.408 1.24e+07 ga 439091 ?-? 0.831 7.409 2.33e+07 ga 664366 ?-? 0.900 7.354 5.09e+06 ga 230234 ?-? 1.016 7.354 1.75e+07 ga 659983 ?-? 0.543 7.169 5.21e+06 ga 173783 ?-? 0.858 7.163 7.58e+06 ga 224314 ?-? 0.948 7.165 3.39e+07 ga 703531 ?-? 1.615 7.409 5.59e+07 ga 1614183 ?-? 1.616 7.354 1.34e+07 ga 429246 ?-? 1.447 7.172 2.55e+07 ga 842086 ?-? 1.813 7.409 5.64e+07 ga 1650734 ?-? 1.855 7.354 3.33e+07 ga 1182084 ?-? 1.945 7.353 7.89e+06 ga 280973 ?-? 1.843 7.252 5.55e+06 ga 168544 ?-? 1.848 7.166 2.51e+07 ga 635904 ?-? 2.065 7.351 6.62e+06 ga 164151 ?-? 2.658 7.172 6.21e+07 ga 1648453 ?-? 2.473 7.164 8.77e+06 ga 245818 ?-? 2.862 7.170 3.10e+07 ga 692465 ?-? 3.003 7.165 9.66e+07 ga 2669568 ?-? 2.965 7.247 2.58e+07 ga 746828 ?-? 3.003 7.387 4.06e+06 ga 188459 ?-? 3.234 7.389 1.85e+07 ga 492262 ?-? 3.210 7.246 1.87e+07 ga 660914 ?-? 3.214 7.167 1.97e+07 ga 658143 ?-? 3.399 7.165 6.60e+07 ga 1828979 ?-? 3.493 7.388 4.06e+07 ga 1162069 ?-? 3.668 7.388 2.98e+07 ga 967467 ?-? 3.765 7.354 7.99e+06 ga 381546 ?-? 3.666 7.107 7.14e+06 ga 239592 ?-? 3.858 7.408 9.72e+06 ga 368933 ?-? 3.965 7.410 7.96e+06 ga 247137 ?-? 3.967 7.354 1.47e+07 ga 785119 ?-? 3.964 7.171 1.16e+07 ga 330722 ?-? 3.898 7.167 3.22e+07 ga 940236 ?-? 4.100 7.172 1.81e+07 ga 499282 ?-? 4.328 7.410 2.38e+07 ga 832108 ?-? 4.422 7.389 1.09e+07 ga 290492 ?-? 4.405 7.164 1.45e+07 ga 328947 ?-? 4.373 7.164 2.45e+07 ga 818135 ?-? 4.519 7.167 2.33e+07 ga 780865 ?-? 4.534 7.245 1.58e+07 ga 548380 ?-? 4.666 7.172 3.05e+07 ga 1026733 ?-? 4.665 7.409 1.31e+07 ga 523031 ?-? 4.407 7.063 9.12e+06 ga 235415 ?-? 2.863 7.409 5.58e+06 ga 163432 ?-? 2.661 7.409 7.72e+06 ga 245230 ?-? 0.455 7.043 1.37e+07 ga 424755 ?-? 0.536 7.060 9.47e+06 ga 299701 ?-? 0.455 6.912 2.73e+07 ga 1082873 ?-? 0.860 7.060 1.04e+07 ga 209988 ?-? 0.899 7.044 5.05e+06 ga 201218 ?-? 1.046 7.045 1.69e+07 ga 505449 ?-? 1.003 7.047 1.05e+07 ga 325220 ?-? 1.047 6.913 1.63e+07 ga 561469 ?-? 1.005 6.914 6.57e+06 ga 296391 ?-? 0.946 6.915 2.15e+07 ga 773644 ?-? 0.900 6.915 1.74e+07 ga 551141 ?-? 0.949 6.815 6.10e+06 ga 207974 ?-? 0.801 6.818 1.69e+07 ga 452341 ?-? 0.796 6.622 1.45e+07 ga 395996 ?-? 0.846 6.580 8.22e+06 ga 179472 ?-? 1.053 6.621 1.34e+07 ga 382921 ?-? 1.015 6.580 7.87e+06 ga 313256 ?-? 0.946 6.620 2.55e+07 ga 744971 ?-? 0.947 6.581 9.86e+06 ga 353503 ?-? 0.900 6.580 9.00e+06 ga 425697 ?-? 1.184 7.061 8.06e+06 ga 211066 ?-? 1.266 6.913 1.79e+07 ga 546005 ?-? 1.265 6.578 6.16e+06 ga 171166 ?-? 1.331 7.062 9.94e+06 ga 194016 ?-? 1.389 7.108 6.41e+06 ga 171357 ?-? 1.484 7.055 1.32e+07 ga 275968 ?-? 1.443 6.914 1.12e+07 ga 417128 ?-? 1.401 6.915 1.51e+07 ga 614689 ?-? 1.546 6.912 9.84e+06 ga 228565 ?-? 1.483 6.819 1.92e+07 ga 469575 ?-? 1.544 6.579 9.49e+06 ga 192976 ?-? 1.489 6.623 6.57e+06 ga 464245 ?-? 1.447 6.580 7.63e+06 ga 304005 ?-? 1.448 6.623 1.46e+07 ga 289658 ?-? 1.613 6.580 5.27e+06 ga 190056 ?-? 1.741 6.620 2.73e+07 ga 564426 ?-? 1.852 6.620 2.16e+07 ga 438664 ?-? 1.855 6.581 1.73e+07 ga 632945 ?-? 1.852 6.818 9.90e+06 ga 203862 ?-? 1.743 6.816 1.04e+07 ga 200983 ?-? 1.839 6.915 1.13e+07 ga 254163 ?-? 1.808 6.914 9.99e+06 ga 275855 ?-? 1.752 6.916 1.04e+07 ga 286071 ?-? 1.825 7.054 2.43e+07 ga 696075 ?-? 1.747 7.049 4.59e+07 ga 946156 ?-? 1.947 7.054 5.05e+07 ga 1081994 ?-? 2.056 7.049 4.78e+07 ga 1002919 ?-? 2.053 6.915 9.57e+06 ga 375525 ?-? 1.946 6.915 8.48e+06 ga 282535 ?-? 1.937 6.818 7.31e+06 ga 179774 ?-? 1.936 6.623 8.19e+06 ga 199723 ?-? 2.054 6.621 6.90e+06 ga 182562 ?-? 2.473 6.617 5.92e+06 ga 200677 ?-? 2.471 6.579 1.08e+07 ga 276699 ?-? 2.660 6.860 8.64e+06 ga 294136 ?-? 2.771 7.062 2.89e+07 ga 928171 ?-? 2.874 7.061 4.84e+07 ga 984049 ?-? 2.860 6.861 5.09e+06 ga 167373 ?-? 2.973 6.913 7.92e+07 ga 2384391 ?-? 2.971 7.042 1.51e+07 ga 463094 ?-? 2.972 6.579 4.58e+07 ga 1169746 ?-? 2.956 6.616 9.72e+06 ga 256751 ?-? 3.220 7.042 1.33e+07 ga 386594 ?-? 3.220 6.913 8.28e+07 ga 2117830 ?-? 3.215 6.579 5.09e+07 ga 1564636 ?-? 3.430 7.052 3.75e+07 ga 1044815 ?-? 3.430 6.916 7.25e+06 ga 311789 ?-? 3.765 6.580 5.71e+06 ga 277297 ?-? 3.897 6.619 9.49e+06 ga 228350 ?-? 3.857 6.913 3.46e+07 ga 1201897 ?-? 3.856 7.042 5.74e+06 ga 210236 ?-? 3.966 6.913 1.77e+07 ga 577161 ?-? 4.021 6.818 2.18e+07 ga 621087 ?-? 4.097 6.859 6.05e+06 ga 212239 ?-? 4.022 6.622 3.28e+07 ga 879102 ?-? 3.965 6.581 2.38e+07 ga 1241794 ?-? 4.372 6.585 5.60e+06 ga 199659 ?-? 2.509 6.932 7.28e+06 ga 193622 ?-? 0.945 7.046 3.10e+07 ga 1023870 ?-? -0.102 6.819 8.48e+06 ga 299132 ?-? -0.102 6.622 1.79e+07 ga 583895 ?-? -0.102 6.380 1.78e+07 ga 632594 ?-? 0.423 6.111 2.76e+07 ga 671868 ?-? 0.774 6.382 9.23e+06 ga 283361 ?-? 0.946 6.380 1.95e+07 ga 610187 ?-? 1.052 6.379 1.99e+07 ga 711090 ?-? 1.089 6.111 1.79e+07 ga 430326 ?-? 1.292 6.111 2.66e+07 ga 656755 ?-? 1.496 6.379 3.06e+07 ga 776704 ?-? 1.611 6.113 8.37e+06 ga 195035 ?-? 1.847 6.382 1.30e+07 ga 347068 ?-? 1.741 6.381 1.95e+07 ga 511818 ?-? 2.054 6.380 6.27e+06 ga 180169 ?-? 2.472 6.379 6.40e+07 ga 1672581 ?-? 2.951 6.379 5.84e+07 ga 1771173 ?-? 2.972 5.625 1.39e+07 ga 341151 ?-? 3.217 5.624 1.93e+07 ga 589102 ?-? 3.668 6.111 1.88e+07 ga 591641 ?-? 3.897 6.380 3.09e+07 ga 993011 ?-? 4.027 6.386 5.54e+06 ga 224141 ?-? 4.237 6.380 4.88e+07 ga 1626557 ?-? 4.422 6.112 7.48e+06 ga 241068 ?-? 4.238 -0.106 1.01e+07 ga 267004 ?-? 4.329 0.451 9.72e+06 ga 381214 ?-? 4.329 0.726 6.91e+07 ga 2758076 ?-? 4.284 0.767 4.10e+07 ga 1708580 ?-? 4.296 0.798 1.24e+07 ga 319189 ?-? 0.830 4.326 2.56e+07 ga 519796 ?-? 4.268 0.935 2.08e+07 ga 794040 ?-? 4.267 0.962 3.29e+07 ga 1440053 ?-? 4.329 0.939 1.45e+07 ga 608540 ?-? 4.319 0.889 7.85e+06 ga 236519 ?-? 4.366 1.081 1.70e+07 ga 485015 ?-? 4.327 1.046 5.45e+07 ga 2045058 ?-? 4.237 1.046 6.79e+06 ga 207854 ?-? 4.761 1.490 1.03e+07 ga 286361 ?-? 4.762 1.262 1.10e+07 ga 388612 ?-? 4.756 1.364 2.18e+07 ga 660547 ?-? 4.705 1.364 8.20e+07 ga 3356428 ?-? 4.665 1.441 5.46e+06 ga 181917 ?-? 4.517 1.486 3.69e+06 ga 176954 ?-? 4.517 1.363 6.29e+07 ga 2949918 ?-? 4.507 1.525 4.45e+07 ga 1520347 ?-? 4.373 1.272 8.26e+06 ga 339910 ?-? 4.368 1.437 3.45e+07 ga 932650 ?-? 4.368 1.368 3.55e+07 ga 847287 ?-? 4.285 1.454 2.88e+07 ga 1020694 ?-? 4.111 1.355 5.55e+06 ga 310467 ?-? 4.079 1.356 3.83e+06 ga 304682 ?-? 4.100 1.485 9.77e+07 ga 4163685 ?-? 4.088 1.521 1.23e+08 ga 2803309 ?-? 4.083 1.443 5.47e+07 ga 1587988 ?-? 4.022 1.471 2.11e+07 ga 509780 ?-? 3.964 1.444 1.11e+08 ga 4605307 ?-? 4.326 1.609 1.53e+07 ga 567844 ?-? 4.363 1.609 1.40e+07 ga 295906 ?-? 4.760 1.785 2.88e+07 ga 923719 ?-? 4.579 1.831 5.42e+06 ga 203378 ?-? 4.515 1.912 5.66e+06 ga 189763 ?-? 4.514 1.884 8.64e+06 ga 195275 ?-? 4.367 1.713 3.67e+07 ga 962271 ?-? 4.331 1.838 3.03e+07 ga 604132 ?-? 4.370 1.879 3.90e+07 ga 1191439 ?-? 4.235 1.759 3.86e+07 ga 917595 ?-? 4.266 1.842 6.39e+07 ga 1746230 ?-? 4.235 2.012 4.49e+07 ga 1141745 ?-? 4.424 2.240 7.00e+06 ga 385060 ?-? 4.328 2.224 2.09e+07 ga 540024 ?-? 4.367 2.356 4.71e+07 ga 1474904 ?-? 4.080 2.130 3.02e+07 ga 1030141 ?-? 4.073 2.225 5.80e+07 ga 1758044 ?-? 4.115 2.347 1.42e+07 ga 561909 ?-? 4.115 2.417 1.43e+07 ga 484042 ?-? 4.078 2.465 1.61e+07 ga 511509 ?-? 4.576 2.777 1.12e+07 ga 323842 ?-? 4.582 2.965 2.97e+07 ga 1557472 ?-? 4.583 2.943 1.69e+07 ga 769192 ?-? 4.576 3.001 3.16e+07 ga 991563 ?-? 4.532 2.960 2.82e+07 ga 1566440 ?-? 4.409 2.724 3.25e+07 ga 904149 ?-? 4.236 2.773 2.87e+07 ga 680299 ?-? 4.329 3.096 4.02e+07 ga 1200129 ?-? 3.799 3.097 8.92e+07 ga 3725328 ?-? 4.080 3.788 5.43e+07 ga 2577962 ?-? 4.080 3.753 4.92e+07 ga 1559171 ?-? 4.329 3.793 8.97e+07 ga 2383585 ?-? 4.422 4.110 2.21e+08 ga 5724560 ?-? 4.510 4.104 4.66e+06 ga 273802 ?-? 4.233 4.018 6.25e+06 ga 190630 ?-? 4.624 4.410 2.91e+07 ga 836922 ?-? 4.702 4.511 1.68e+07 ga 614579 ?-? 4.626 4.112 5.73e+07 ga 1 ?-? 4.511 4.077 8.74e+06 ga 200388 ?-? 4.422 3.231 6.63e+07 ga 1 ?-? 4.408 2.999 1.78e+07 ga 1 ?-? 4.665 2.854 4.28e+07 ga 1 ?-? 4.505 2.801 3.25e+07 ga 1 ?-? 4.404 2.769 5.84e+07 ga 1 ?-? 4.506 2.655 4.23e+07 ga 1 ?-? 4.663 2.661 3.58e+07 ga 1 ?-? 4.760 2.049 4.50e+07 ga 1 ?-? 4.286 1.367 3.06e+07 ga 1 ?-? 1.740 4.320 2.93e+07 ga 664194 ?-? 4.369 1.922 2.58e+07 ga 689091 ?-? 2.076 4.360 9.82e+06 ga 273999 ?-? 2.055 4.314 1.97e+07 ga 456239 ?-? 4.423 2.128 9.95e+06 ga 341114 ?-? 4.330 2.276 1.42e+07 ga 1 ?-? 4.235 2.451 2.14e+07 ga 1 ?-? 4.082 2.505 3.25e+07 ga 1 ?-? 2.661 4.099 2.03e+07 ga 481127 ?-? 2.885 4.076 1.13e+07 ga 235767 ?-? 2.862 4.096 1.23e+07 ga 220379 ?-? 2.779 4.067 8.23e+06 ga 225506 ?-? 4.236 2.945 4.30e+07 ga 1 ?-? 4.072 2.269 3.74e+07 ga 1 ?-? 3.859 2.970 5.16e+07 ga 1 ?-? 3.894 2.991 3.94e+07 ga 1 ?-? 3.400 3.897 3.78e+07 ga 1181492 ?-? 4.422 3.486 7.05e+07 ga 1 ?-? 4.409 3.393 3.17e+07 ga 1 ?-? 3.910 4.085 3.27e+08 ga 1 ?-? 3.667 2.995 2.57e+07 ga 678907 ?-? 3.668 2.964 3.02e+07 ga 930369 ?-? 2.860 2.659 3.60e+08 ga 9715546 ?-? 2.776 2.222 1.03e+07 ga 192795 ?-? 2.506 2.247 4.94e+07 ga 958200 ?-? 2.466 2.296 1.89e+08 ga 4011318 ?-? 2.419 2.345 4.11e+08 ga 7571740 ?-? 2.778 2.057 4.04e+07 ga 980952 ?-? 2.247 2.130 2.07e+08 ga 4757157 ?-? 2.020 2.342 4.53e+07 ga 1131794 ?-? 2.070 2.346 3.10e+07 ga 731127 ?-? 2.662 1.841 1.91e+07 ga 441313 ?-? 3.102 2.080 1.60e+07 ga 367472 ?-? 2.893 1.930 1.51e+07 ga 350241 ?-? 2.779 1.838 3.95e+07 ga 1049065 ?-? 2.778 1.757 2.74e+07 ga 699003 ?-? 2.822 1.841 1.40e+07 ga 672380 ?-? 3.003 1.837 1.67e+07 ga 439826 ?-? 3.102 1.608 3.73e+07 ga 853444 ?-? 2.972 1.535 1.17e+07 ga 304024 ?-? 1.445 2.813 4.19e+07 ga 911811 ?-? 1.442 2.774 3.11e+07 ga 710644 ?-? 1.439 2.744 2.56e+07 ga 642448 ?-? 1.386 2.825 3.36e+07 ga 626352 ?-? 1.363 2.782 2.53e+07 ga 586367 ?-? 2.961 1.391 1.13e+07 ga 211723 ?-? 2.922 1.367 1.82e+07 ga 511211 ?-? 2.868 1.325 8.02e+06 ga 182314 ?-? 2.954 1.264 2.01e+07 ga 439468 ?-? 3.101 1.286 1.06e+07 ga 258147 ?-? 3.213 1.322 1.87e+07 ga 528561 ?-? 3.223 1.442 7.88e+06 ga 310508 ?-? 1.497 3.525 2.39e+07 ga 612361 ?-? 1.438 3.664 1.14e+07 ga 335941 ?-? 1.385 3.662 1.16e+07 ga 200132 ?-? 3.858 1.261 1.09e+07 ga 293099 ?-? 3.668 1.292 1.80e+07 ga 527333 ?-? 3.798 1.608 2.79e+07 ga 612537 ?-? 3.767 1.645 1.35e+07 ga 374265 ?-? 3.764 1.715 4.61e+07 ga 1359961 ?-? 3.893 1.841 1.31e+07 ga 273341 ?-? 3.858 1.805 2.54e+07 ga 731833 ?-? 1.952 3.761 1.88e+07 ga 387068 ?-? 1.854 3.761 1.90e+07 ga 364638 ?-? 4.077 1.757 7.75e+06 ga 297081 ?-? 4.023 1.750 1.11e+07 ga 308174 ?-? 4.022 1.836 1.72e+07 ga 493556 ?-? 4.020 1.933 3.70e+07 ga 1032498 ?-? 4.081 1.930 2.40e+07 ga 637976 ?-? 4.113 2.017 4.70e+07 ga 1246252 ?-? 4.116 1.888 1.02e+07 ga 306252 ?-? 2.078 3.797 3.63e+07 ga 984946 ?-? 2.068 3.762 4.45e+07 ga 932998 ?-? 3.398 2.991 1.52e+08 ga 1 ?-? 2.972 3.206 3.26e+08 ga 1 ?-? 3.493 3.230 2.21e+08 ga 1 ?-? 3.222 3.849 3.50e+07 ga 1 ?-? 2.814 2.660 2.28e+08 ga 1 ?-? 2.471 2.946 2.01e+08 ga 1 ?-? 2.467 2.229 5.43e+07 ga 1326227 ?-? 2.133 2.510 2.51e+07 ga 1 ?-? 2.028 2.427 6.15e+07 ga 1 ?-? 2.975 1.490 8.30e+06 ga 227737 ?-? 2.771 1.184 7.39e+06 ga 209755 ?-? 2.869 1.183 6.00e+06 ga 156835 ?-? 3.213 1.187 1.56e+07 ga 479038 ?-? 2.361 3.792 6.98e+06 ga 177930 ?-? 2.062 3.422 4.47e+07 ga 1 ?-? 1.951 3.420 5.83e+07 ga 1 ?-? 1.852 3.419 3.65e+07 ga 1 ?-? 1.396 3.854 2.45e+07 ga 1 ?-? 1.496 3.888 2.99e+07 ga 1 ?-? 2.362 1.611 1.35e+07 ga 304438 ?-? 2.077 1.603 1.16e+08 ga 2873032 ?-? 2.055 1.531 3.27e+07 ga 716218 ?-? 2.057 1.487 2.14e+07 ga 623201 ?-? 2.056 1.261 3.25e+07 ga 765225 ?-? 1.790 1.258 4.12e+07 ga 904372 ?-? 1.886 1.272 1.40e+07 ga 325903 ?-? 2.080 1.380 6.93e+06 ga 223363 ?-? 2.054 1.395 1.21e+07 ga 239410 ?-? 2.048 1.358 9.84e+06 ga 249110 ?-? 1.932 1.365 2.42e+07 ga 740761 ?-? 1.878 1.363 4.67e+07 ga 1089940 ?-? 1.934 1.469 6.68e+07 ga 1393305 ?-? 1.864 1.440 3.85e+07 ga 816019 ?-? 1.810 1.485 1.15e+08 ga 2181691 ?-? 1.793 1.530 3.77e+07 ga 855099 ?-? 1.712 1.441 3.17e+07 ga 747005 ?-? 1.620 1.366 6.56e+07 ga 1282942 ?-? 1.616 1.274 2.81e+07 ga 557276 ?-? 1.543 1.263 1.41e+08 ga 3204683 ?-? 1.330 1.187 1.64e+08 ga 3093982 ?-? 1.390 1.269 3.41e+08 ga 6496146 ?-? 1.447 1.375 8.44e+08 ga 17587156 ?-? 2.061 1.838 3.06e+08 ga 7214266 ?-? 2.055 1.782 1.90e+08 ga 4141692 ?-? 2.055 1.755 2.20e+08 ga 5167982 ?-? 1.932 1.753 6.73e+07 ga 1351282 ?-? 1.935 1.829 2.15e+08 ga 4320729 ?-? 2.063 1.947 1.73e+08 ga 3577974 ?-? 1.087 3.096 1.00e+07 ga 238235 ?-? 1.053 2.815 1.79e+07 ga 466680 ?-? 1.054 2.786 1.41e+07 ga 414520 ?-? 0.954 2.814 1.60e+07 ga 610301 ?-? 0.952 2.794 1.25e+07 ga 556885 ?-? 0.952 2.768 7.30e+06 ga 263728 ?-? 1.267 2.466 6.00e+06 ga 217091 ?-? 0.861 2.858 1.73e+07 ga 351106 ?-? 0.860 2.749 6.19e+06 ga 223131 ?-? 0.858 2.774 1.59e+07 ga 336791 ?-? 0.827 2.830 1.17e+07 ga 242222 ?-? 0.731 3.094 1.94e+07 ga 531920 ?-? 0.828 3.094 3.29e+07 ga 682028 ?-? 0.769 3.533 5.91e+07 ga 1955284 ?-? 0.823 3.662 1.90e+07 ga 365718 ?-? 0.801 4.015 8.65e+06 ga 234033 ?-? 0.731 3.795 1.86e+07 ga 501571 ?-? 0.829 3.794 1.97e+07 ga 394135 ?-? 0.946 3.761 3.00e+07 ga 1110203 ?-? 0.902 3.760 2.32e+07 ga 837704 ?-? 1.006 3.757 4.51e+06 ga 194362 ?-? 0.423 3.660 3.27e+07 ga 799194 ?-? 0.610 3.662 1.16e+07 ga 253930 ?-? 0.537 3.207 2.42e+07 ga 488526 ?-? 0.435 3.099 1.49e+07 ga 278157 ?-? 0.860 3.206 1.94e+07 ga 402678 ?-? 0.537 2.854 1.34e+07 ga 357645 ?-? 0.539 2.766 1.97e+07 ga 473104 ?-? 0.611 2.743 8.55e+06 ga 190648 ?-? 0.612 2.826 6.82e+06 ga 177735 ?-? 1.050 2.223 7.45e+06 ga 239138 ?-? 0.826 2.215 7.39e+06 ga 437207 ?-? 1.086 2.067 1.57e+07 ga 299334 ?-? 1.043 2.049 1.98e+07 ga 502056 ?-? 1.002 2.051 1.24e+07 ga 424452 ?-? 1.091 2.358 1.19e+08 ga 2905056 ?-? 0.772 3.888 1.55e+07 ga 1 ?-? 0.731 3.847 4.82e+06 ga 1 ?-? 0.902 3.855 1.79e+07 ga 1 ?-? 0.946 3.888 3.52e+07 ga 1 ?-? 1.051 2.948 9.38e+06 ga 1 ?-? 0.952 2.654 2.35e+07 ga 1 ?-? 0.772 2.654 9.81e+06 ga 1 ?-? 2.062 0.892 3.32e+07 ga 849832 ?-? 2.055 0.938 4.51e+07 ga 1238502 ?-? 1.537 1.401 7.94e+07 ga 1535355 ?-? 2.020 1.758 2.26e+08 ga 4632364 ?-? 1.836 1.756 6.82e+08 ga 13947401 ?-? 1.438 1.047 1.03e+08 ga 2343488 ?-? 1.362 1.050 1.91e+07 ga 705630 ?-? 1.611 1.080 2.15e+07 ga 505163 ?-? 1.738 1.045 5.54e+07 ga 1079237 ?-? 1.852 1.056 2.64e+07 ga 1223021 ?-? 1.855 1.008 9.16e+07 ga 1782234 ?-? 1.850 1.035 6.18e+07 ga 2045113 ?-? 1.845 0.940 1.49e+08 ga 4370768 ?-? 1.804 0.897 3.10e+07 ga 727022 ?-? 1.719 0.896 4.69e+07 ga 1294127 ?-? 1.736 0.938 6.06e+07 ga 1375883 ?-? 1.615 0.845 5.42e+07 ga 1456838 ?-? 1.615 0.823 5.98e+07 ga 2202528 ?-? 1.615 0.802 5.12e+07 ga 1465892 ?-? 1.616 0.729 2.57e+07 ga 693383 ?-? 1.811 0.730 7.75e+07 ga 2574070 ?-? 1.719 0.801 1.42e+07 ga 354195 ?-? 1.854 0.801 1.56e+07 ga 470167 ?-? 1.814 0.845 1.28e+07 ga 396203 ?-? 1.815 0.823 1.29e+07 ga 426244 ?-? 1.814 0.801 1.06e+07 ga 335285 ?-? 1.050 0.939 1.41e+08 ga 4139369 ?-? 1.300 0.727 6.02e+06 ga 431267 ?-? 1.265 0.726 1.49e+07 ga 298377 ?-? 1.375 0.799 3.75e+07 ga 1067690 ?-? 1.391 0.726 1.76e+07 ga 577443 ?-? 1.494 0.771 5.87e+07 ga 1733325 ?-? 1.462 0.804 7.41e+07 ga 1894569 ?-? 1.404 0.893 5.96e+07 ga 1939408 ?-? 1.268 0.893 5.59e+07 ga 2152354 ?-? 1.616 0.450 5.76e+07 ga 1375505 ?-? 1.397 0.451 2.31e+07 ga 610763 ?-? 1.292 0.419 7.23e+07 ga 1650657 ?-? 1.296 0.596 1.31e+07 ga 272816 ?-? 0.856 0.530 5.51e+07 ga 1331303 ?-? 0.819 0.619 8.04e+07 ga 1926235 ?-? 0.830 0.450 6.01e+07 ga 1708960 ?-? 0.827 0.417 2.80e+07 ga 599246 ?-? 1.049 0.449 6.47e+06 ga 359604 ?-? 1.021 0.451 1.01e+07 ga 469510 ?-? 0.942 0.451 3.80e+07 ga 1468516 ?-? 0.898 0.452 2.74e+07 ga 1356937 ?-? 0.730 0.450 8.44e+07 ga 2996596 ?-? 0.621 0.447 3.03e+07 ga 801310 ?-? 0.613 0.429 4.18e+07 ga 723779 ?-? 1.933 0.794 8.16e+06 ga 315230 ?-? 1.012 1.946 6.04e+07 ga 1211308 ?-? 1.615 1.009 1.64e+07 ga 354445 ?-? 1.651 0.949 2.54e+07 ga 1091249 ?-? 0.859 1.339 3.50e+07 ga 634540 ?-? 0.821 1.289 3.51e+07 ga 692436 ?-? 1.357 0.762 1.96e+07 ga 629543 ?-? 1.383 0.775 1.96e+07 ga 589444 ?-? 1.812 0.450 9.41e+07 ga 2472230 ?-? 3.538 -0.106 3.84e+07 ga 1508512 ?-? 2.818 -0.108 7.99e+06 ga 202307 ?-? 1.869 -0.107 6.18e+06 ga 230714 ?-? 1.722 -0.108 1.14e+07 ga 324398 ?-? 1.494 -0.108 6.95e+07 ga 1626800 ?-? 1.371 -0.106 1.36e+07 ga 293045 ?-? 1.059 -0.108 1.21e+07 ga 332546 ?-? 0.957 -0.105 9.29e+06 ga 404066 ?-? -0.102 0.798 1.76e+07 ga 602063 ?-? -0.102 0.766 1.04e+08 ga 4535834 ?-? 0.455 3.425 1.39e+07 ga 1 ?-? 0.455 3.849 3.08e+07 ga 1 ?-? 5.635 7.172 1.01e+07 ga 445214 ?-? 5.627 7.042 5.92e+06 ga 209397 ?-? 5.629 6.913 1.71e+07 ga 629767 ?-? 5.629 6.579 1.01e+08 ga 2836961 ?-? 5.630 6.378 4.65e+06 ga 167352 ?-? 6.119 7.554 7.67e+06 ga 307893 ?-? 6.116 7.627 5.56e+07 ga 1991295 ?-? 6.115 7.385 5.22e+06 ga 162388 ?-? 6.382 7.164 1.48e+07 ga 609784 ?-? 6.381 7.047 1.35e+07 ga 444443 ?-? 6.378 6.913 7.10e+06 ga 375010 ?-? 6.382 6.813 1.54e+07 ga 620636 ?-? 6.384 6.617 1.97e+08 ga 7512987 ?-? 6.580 6.916 2.30e+07 ga 861542 ?-? 6.626 6.815 1.95e+08 ga 8490412 ?-? 6.624 7.057 1.85e+07 ga 441896 ?-? 6.580 7.059 1.51e+07 ga 557830 ?-? 6.626 7.171 1.13e+07 ga 736087 ?-? 6.585 7.165 1.74e+08 ga 7737086 ?-? 6.586 7.354 2.47e+08 ga 12254965 ?-? 6.919 7.042 2.75e+08 ga 12235319 ?-? 6.865 7.522 3.29e+08 ga 17189580 ?-? 6.936 7.514 2.58e+08 ga 14435665 ?-? 7.116 7.245 1.37e+08 ga 5317723 ?-? 7.112 7.386 8.74e+07 ga 3895588 ?-? 7.177 7.409 5.97e+07 ga 1771215 ?-? 7.172 7.512 2.00e+08 ga 12344540 ?-? 7.256 7.518 8.94e+07 ga 4886124 ?-? 7.115 7.887 9.96e+06 ga 493815 ?-? 6.919 7.873 1.27e+07 ga 571840 ?-? 6.579 7.872 4.21e+06 ga 202717 ?-? 7.175 7.876 5.32e+07 ga 1651459 ?-? 7.271 7.886 2.22e+08 ga 13832021 ?-? 7.256 7.990 9.73e+06 ga 321774 ?-? 7.064 8.133 9.81e+06 ga 399446 ?-? 7.062 8.158 6.61e+06 ga 203613 ?-? 7.400 7.886 1.13e+07 ga 623116 ?-? 7.400 8.020 6.94e+06 ga 281671 ?-? 7.558 8.019 4.41e+07 ga 1737211 ?-? 7.988 7.511 1.26e+07 ga 576718 ?-? 7.685 8.134 3.80e+07 ga 1478821 ?-? 7.632 8.130 3.17e+07 ga 1351753 ?-? 7.739 8.083 1.11e+07 ga 338579 ?-? 7.748 7.888 9.06e+07 ga 2320284 ?-? 7.556 8.264 4.95e+07 ga 1313352 ?-? 7.558 8.389 6.02e+06 ga 196543 ?-? 7.683 8.448 1.36e+07 ga 427323 ?-? 7.751 8.387 2.92e+06 ga 135047 ?-? 7.739 8.271 3.63e+07 ga 1429494 ?-? 7.882 8.159 4.32e+07 ga 1577524 ?-? 7.880 8.131 3.48e+07 ga 1538296 ?-? 7.896 8.263 1.06e+07 ga 398663 ?-? 7.902 8.388 5.28e+07 ga 1603472 ?-? 7.986 8.217 4.63e+07 ga 1521944 ?-? 8.052 8.449 3.28e+07 ga 1023086 ?-? 8.273 8.387 4.39e+07 ga 1639224 ?-? 8.278 8.764 2.60e+07 ga 1129971 ?-? 8.276 8.699 3.42e+06 ga 213185 ?-? 8.085 8.763 5.16e+06 ga 199416 ?-? 8.130 8.880 3.23e+06 ga 174974 ?-? 8.130 8.847 2.54e+06 ga 175120 ?-? 8.079 8.878 3.61e+07 ga 1467985 ?-? 8.078 8.845 3.95e+07 ga 1720614 ?-? 8.025 8.907 1.90e+07 ga 751152 ?-? 7.890 8.846 2.74e+07 ga 1236941 ?-? 7.880 8.702 3.43e+07 ga 1259282 ?-? 7.889 8.765 3.91e+06 ga 138540 ?-? 7.740 8.764 4.38e+06 ga 157614 ?-? 7.738 8.702 3.98e+07 ga 1651080 ?-? 7.748 8.847 4.38e+06 ga 149079 ?-? 7.529 7.111 1.64e+07 ga 551251 ?-? 7.254 7.343 3.88e+08 ga 20646052 ?-? 7.302 7.343 3.82e+08 ga 15013910 ?-? 7.170 8.846 1.31e+07 ga 545903 ?-? 7.170 8.764 1.08e+07 ga 466061 ?-? 7.173 8.703 6.19e+06 ga 224455 ?-? 6.919 8.703 1.09e+07 ga 491474 ?-? 6.582 8.765 5.28e+06 ga 223192 ?-? 6.582 8.702 6.37e+06 ga 298981 ?-? 6.383 8.388 2.96e+07 ga 1055029 ?-? 6.382 8.263 3.67e+06 ga 132105 ?-? 6.622 8.134 3.96e+06 ga 171322 ?-? 6.118 8.132 5.12e+06 ga 181343 ?-? 6.116 8.020 2.53e+07 ga 1095585 ?-? 6.378 7.893 5.82e+06 ga 229502 ?-? 1.015 3.419 3.66e+07 ga 1 ?-? 0.948 3.423 1.34e+07 ga 1 ?-? -0.101 8.388 1.23e+07 ga 474126 ?-? 9.767 8.070 4.30e+06 ga 207552 ?-? 1.091 10.540 1.22e+07 ga 533543 ; 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 . 'not observed' 12.02 ppm . . . 4.67 . . 31274 1 2 . . H 1 H . 'not observed' 12.02 ppm . . . 4.67 . . 31274 1 stop_ save_