data_31275 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31275 _Entry.Title ; Backbone Modification in the Villin Headpiece Miniprotein: HP35 with beta3Phe at Position 6 ; _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. . . . 31275 2 R. David R. M. . . 31275 3 D. Amin D. M. . . 31275 4 S. Osborne S. W.J. . . 31275 5 W. Horne W. S. . . 31275 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'STRUCTURAL PROTEIN' . 31275 'heterogeneous backbone' . 31275 miniprotein . 31275 proteomimetic . 31275 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31275 spectral_peak_list 1 31275 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 270 31275 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 . 31275 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9YM4 'BMRB Entry Tracking System' 31275 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31275 _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. . . . 31275 1 2 R. David R. M. . . 31275 1 3 D. Amin D. M. . . 31275 1 4 S. Osborne S. W.J. . . 31275 1 5 W. Horne W. S. . . 31275 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31275 _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 . . . . . . 31275 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31275 _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 ; LSDEDXKAVFGLTRSAFANL PLWKQQNLKKEKGLFX ; _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 4058.703 _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 . 31275 1 2 . SER . 31275 1 3 . ASP . 31275 1 4 . GLU . 31275 1 5 . ASP . 31275 1 6 . 3FB . 31275 1 7 . LYS . 31275 1 8 . ALA . 31275 1 9 . VAL . 31275 1 10 . PHE . 31275 1 11 . GLY . 31275 1 12 . NLE . 31275 1 13 . THR . 31275 1 14 . ARG . 31275 1 15 . SER . 31275 1 16 . ALA . 31275 1 17 . PHE . 31275 1 18 . ALA . 31275 1 19 . ASN . 31275 1 20 . LEU . 31275 1 21 . PRO . 31275 1 22 . LEU . 31275 1 23 . TRP . 31275 1 24 . LYS . 31275 1 25 . GLN . 31275 1 26 . GLN . 31275 1 27 . ASN . 31275 1 28 . LEU . 31275 1 29 . LYS . 31275 1 30 . LYS . 31275 1 31 . GLU . 31275 1 32 . LYS . 31275 1 33 . GLY . 31275 1 34 . LEU . 31275 1 35 . PHE . 31275 1 36 . NH2 . 31275 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 31275 1 . SER 2 2 31275 1 . ASP 3 3 31275 1 . GLU 4 4 31275 1 . ASP 5 5 31275 1 . 3FB 6 6 31275 1 . LYS 7 7 31275 1 . ALA 8 8 31275 1 . VAL 9 9 31275 1 . PHE 10 10 31275 1 . GLY 11 11 31275 1 . NLE 12 12 31275 1 . THR 13 13 31275 1 . ARG 14 14 31275 1 . SER 15 15 31275 1 . ALA 16 16 31275 1 . PHE 17 17 31275 1 . ALA 18 18 31275 1 . ASN 19 19 31275 1 . LEU 20 20 31275 1 . PRO 21 21 31275 1 . LEU 22 22 31275 1 . TRP 23 23 31275 1 . LYS 24 24 31275 1 . GLN 25 25 31275 1 . GLN 26 26 31275 1 . ASN 27 27 31275 1 . LEU 28 28 31275 1 . LYS 29 29 31275 1 . LYS 30 30 31275 1 . GLU 31 31 31275 1 . LYS 32 32 31275 1 . GLY 33 33 31275 1 . LEU 34 34 31275 1 . PHE 35 35 31275 1 . NH2 36 36 31275 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 31275 _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 . . . . . . . . . . . . . 31275 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 31275 _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' . . . . . . . . . . . . . . . . 31275 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_3FB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_3FB _Chem_comp.Entry_ID 31275 _Chem_comp.ID 3FB _Chem_comp.Provenance PDB _Chem_comp.Name '(3S)-3-AMINO-4-PHENYLBUTANOIC ACID' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code 3FB _Chem_comp.PDB_code 3FB _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 . _Chem_comp.Three_letter_code 3FB _Chem_comp.Number_atoms_all 26 _Chem_comp.Number_atoms_nh 13 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C10H13NO2/c11-9(7-10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/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 'C10 H13 N O2' _Chem_comp.Formula_weight 179.216 _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 yes _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _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=1S/C10H13NO2/c11-9(7-10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1 InChI InChI 1.03 31275 3FB N[C@H](CC(O)=O)Cc1ccccc1 SMILES_CANONICAL CACTVS 3.370 31275 3FB N[CH](CC(O)=O)Cc1ccccc1 SMILES CACTVS 3.370 31275 3FB O=C(O)CC(N)Cc1ccccc1 SMILES ACDLabs 12.01 31275 3FB OFVBLKINTLPEGH-VIFPVBQESA-N InChIKey InChI 1.03 31275 3FB c1ccc(cc1)CC(CC(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.2 31275 3FB c1ccc(cc1)C[C@@H](CC(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.2 31275 3FB 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 '(3S)-3-amino-4-phenylbutanoic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 31275 3FB '(3S)-3-azanyl-4-phenyl-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.2 31275 3FB 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 . . . . 28.406 . -9.953 . 16.951 . 0.780 1.352 0.248 1 . 31275 3FB CA CA CA CA . C . . S 0 . . . 1 N N . . . . 27.063 . -10.392 . 16.557 . 0.874 -0.049 -0.183 2 . 31275 3FB CB CB CB CB . C . . N 0 . . . 1 N N . . . . 26.922 . -11.921 . 16.272 . -0.223 -0.343 -1.208 3 . 31275 3FB CG CG CG CG . C . . N 0 . . . 1 Y N . . . . 27.669 . -12.500 . 15.096 . -1.572 -0.218 -0.549 4 . 31275 3FB CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 Y N . . . . 27.043 . -12.628 . 13.814 . -2.227 0.999 -0.541 5 . 31275 3FB CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 Y N . . . . 27.769 . -13.180 . 12.714 . -3.466 1.114 0.064 6 . 31275 3FB CH CH CH CH . C . . N 0 . . . 1 Y N . . . . 29.124 . -13.610 . 12.883 . -4.049 0.011 0.659 7 . 31275 3FB CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 Y N . . . . 29.751 . -13.486 . 14.160 . -3.394 -1.207 0.650 8 . 31275 3FB CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 Y N . . . . 29.023 . -12.934 . 15.254 . -2.158 -1.322 0.041 9 . 31275 3FB CCC CCC CCC CCC . C . . N 0 . . . 1 N N . . . . 25.980 . -9.907 . 17.547 . 2.244 -0.296 -0.817 10 . 31275 3FB C C C C . C . . N 0 . . . 1 N N . . . . 25.314 . -8.618 . 17.133 . 3.319 -0.126 0.227 11 . 31275 3FB O O O O . O . . N 0 . . . 1 N N . . . . 25.748 . -7.925 . 16.203 . 3.019 0.163 1.361 12 . 31275 3FB OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . . . . . . . 4.609 -0.297 -0.104 13 . 31275 3FB H H H H . H . . N 0 . . . 1 N N . . . . 28.401 . -8.966 . 17.112 . 0.892 1.980 -0.535 14 . 31275 3FB HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 N Y . . . . 28.679 . -10.426 . 17.789 . -0.091 1.526 0.728 15 . 31275 3FB HA HA HA HA . H . . N 0 . . . 1 N N . . . . 26.897 . -9.903 . 15.586 . 0.750 -0.703 0.680 16 . 31275 3FB HB1 HB1 HB1 HB1 . H . . N 0 . . . 1 N N . . . . 27.290 . -12.444 . 17.167 . -0.152 0.370 -2.030 17 . 31275 3FB HB2 HB2 HB2 HB2 . H . . N 0 . . . 1 N N . . . . 25.854 . -12.111 . 16.091 . -0.098 -1.355 -1.593 18 . 31275 3FB HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 N N . . . . 26.021 . -12.307 . 13.679 . -1.772 1.861 -1.006 19 . 31275 3FB HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 N N . . . . 27.293 . -13.273 . 11.749 . -3.977 2.065 0.071 20 . 31275 3FB HH HH HH HH . H . . N 0 . . . 1 N N . . . . 29.669 . -14.026 . 12.049 . -5.016 0.101 1.132 21 . 31275 3FB HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 N N . . . . 30.772 . -13.809 . 14.296 . -3.849 -2.068 1.115 22 . 31275 3FB HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 N N . . . . 29.501 . -12.842 . 16.218 . -1.648 -2.274 0.031 23 . 31275 3FB HC1 HC1 HC1 HC1 . H . . N 0 . . . 1 N N . . . . 25.206 . -10.685 . 17.614 . 2.283 -1.310 -1.215 24 . 31275 3FB HC2 HC2 HC2 HC2 . H . . N 0 . . . 1 N N . . . . 26.458 . -9.746 . 18.524 . 2.406 0.418 -1.624 25 . 31275 3FB HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . -0.419 . 0.812 . -0.261 . 5.261 -0.177 0.599 26 . 31275 3FB 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 . 31275 3FB 2 . SING N H N N 2 . 31275 3FB 3 . SING N HN2 N N 3 . 31275 3FB 4 . SING CA CB N N 4 . 31275 3FB 5 . SING CA CCC N N 5 . 31275 3FB 6 . SING CA HA N N 6 . 31275 3FB 7 . SING CB CG N N 7 . 31275 3FB 8 . SING CB HB1 N N 8 . 31275 3FB 9 . SING CB HB2 N N 9 . 31275 3FB 10 . DOUB CG CD1 Y N 10 . 31275 3FB 11 . SING CG CD2 Y N 11 . 31275 3FB 12 . SING CD1 CE1 Y N 12 . 31275 3FB 13 . SING CD1 HD1 N N 13 . 31275 3FB 14 . DOUB CE1 CH Y N 14 . 31275 3FB 15 . SING CE1 HE1 N N 15 . 31275 3FB 16 . SING CH CE2 Y N 16 . 31275 3FB 17 . SING CH HH N N 17 . 31275 3FB 18 . DOUB CE2 CD2 Y N 18 . 31275 3FB 19 . SING CE2 HE2 N N 19 . 31275 3FB 20 . SING CD2 HD2 N N 20 . 31275 3FB 21 . SING CCC C N N 21 . 31275 3FB 22 . SING CCC HC1 N N 22 . 31275 3FB 23 . SING CCC HC2 N N 23 . 31275 3FB 24 . DOUB C O N N 24 . 31275 3FB 25 . SING C OXT N N 25 . 31275 3FB 26 . SING OXT HXT N N 26 . 31275 3FB stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 31275 _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 31275 NH2 N SMILES ACDLabs 10.04 31275 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 31275 NH2 [NH2] SMILES CACTVS 3.341 31275 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 31275 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 31275 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31275 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 31275 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 . 31275 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 31275 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 31275 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 . 31275 NH2 2 . SING N HN2 N N 2 . 31275 NH2 stop_ save_ save_chem_comp_NLE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NLE _Chem_comp.Entry_ID 31275 _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 31275 NLE CCCC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31275 NLE CCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 31275 NLE CCCC[CH](N)C(O)=O SMILES CACTVS 3.341 31275 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 31275 NLE LRQKBLKVPFOOQJ-YFKPBYRVSA-N InChIKey InChI 1.03 31275 NLE O=C(O)C(N)CCCC SMILES ACDLabs 10.04 31275 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 31275 NLE L-norleucine 'SYSTEMATIC NAME' ACDLabs 10.04 31275 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 . 31275 NLE CA CA CA CA . C . . S 0 . . . 1 N N . . . . 15.812 . 40.611 . 17.285 . 0.763 0.319 0.492 2 . 31275 NLE C C C C . C . . N 0 . . . 1 N N . . . . 16.773 . 41.690 . 16.789 . 2.084 -0.218 0.003 3 . 31275 NLE O O O O . O . . N 0 . . . 1 N N . . . . 16.479 . 42.322 . 15.753 . 2.747 0.426 -0.776 4 . 31275 NLE OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 17.818 . 41.883 . 17.441 . 2.524 -1.411 0.433 5 . 31275 NLE CB CB CB CB . C . . N 0 . . . 1 N N . . . . 14.816 . 41.205 . 18.283 . -0.375 -0.340 -0.289 6 . 31275 NLE CG CG CG CG . C . . N 0 . . . 1 N N . . . . 13.697 . 40.254 . 18.678 . -1.718 0.110 0.290 7 . 31275 NLE CD CD CD CD . C . . N 0 . . . 1 N N . . . . 12.730 . 40.911 . 19.645 . -2.857 -0.549 -0.491 8 . 31275 NLE CE CE CE CE . C . . N 0 . . . 1 N N . . . . 11.636 . 39.956 . 20.071 . -4.200 -0.099 0.087 9 . 31275 NLE H H H 1HN . H . . N 0 . . . 1 N N . . . . 16.728 . 38.807 . 17.216 . 0.822 2.004 -0.689 10 . 31275 NLE HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N Y . . . . 17.429 . 39.863 . 18.245 . -0.129 2.166 0.666 11 . 31275 NLE HA HA HA HA . H . . N 0 . . . 1 N N . . . . 15.250 . 40.215 . 16.426 . 0.652 0.097 1.553 12 . 31275 NLE HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 18.329 . 42.568 . 17.026 . 3.377 -1.713 0.092 13 . 31275 NLE HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 15.369 . 41.477 . 19.194 . -0.315 -0.046 -1.337 14 . 31275 NLE HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 14.345 . 42.069 . 17.792 . -0.290 -1.424 -0.211 15 . 31275 NLE HG2 HG2 HG2 1HG . H . . N 0 . . . 1 N N . . . . 13.147 . 39.956 . 17.773 . -1.779 -0.184 1.338 16 . 31275 NLE HG3 HG3 HG3 2HG . H . . N 0 . . . 1 N N . . . . 14.143 . 39.379 . 19.173 . -1.803 1.194 0.211 17 . 31275 NLE HD2 HD2 HD2 1HD . H . . N 0 . . . 1 N N . . . . 13.286 . 41.234 . 20.538 . -2.796 -0.255 -1.539 18 . 31275 NLE HD3 HD3 HD3 2HD . H . . N 0 . . . 1 N N . . . . 12.263 . 41.768 . 19.138 . -2.772 -1.633 -0.413 19 . 31275 NLE HE1 HE1 HE1 1HE . H . . N 0 . . . 1 N N . . . . 11.747 . 39.724 . 21.141 . -4.284 0.985 0.009 20 . 31275 NLE HE2 HE2 HE2 2HE . H . . N 0 . . . 1 N N . . . . 10.655 . 40.422 . 19.897 . -5.011 -0.568 -0.469 21 . 31275 NLE HE3 HE3 HE3 3HE . H . . N 0 . . . 1 N N . . . . 11.711 . 39.028 . 19.485 . -4.260 -0.393 1.135 22 . 31275 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 . 31275 NLE 2 . SING N H N N 2 . 31275 NLE 3 . SING N HN2 N N 3 . 31275 NLE 4 . SING CA C N N 4 . 31275 NLE 5 . SING CA CB N N 5 . 31275 NLE 6 . SING CA HA N N 6 . 31275 NLE 7 . DOUB C O N N 7 . 31275 NLE 8 . SING C OXT N N 8 . 31275 NLE 9 . SING OXT HXT N N 9 . 31275 NLE 10 . SING CB CG N N 10 . 31275 NLE 11 . SING CB HB2 N N 11 . 31275 NLE 12 . SING CB HB3 N N 12 . 31275 NLE 13 . SING CG CD N N 13 . 31275 NLE 14 . SING CG HG2 N N 14 . 31275 NLE 15 . SING CG HG3 N N 15 . 31275 NLE 16 . SING CD CE N N 16 . 31275 NLE 17 . SING CD HD2 N N 17 . 31275 NLE 18 . SING CD HD3 N N 18 . 31275 NLE 19 . SING CE HE1 N N 19 . 31275 NLE 20 . SING CE HE2 N N 20 . 31275 NLE 21 . SING CE HE3 N N 21 . 31275 NLE stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31275 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mM Villin-1 headpiece: Met12Nle, Phe6beta3Phe, 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, Phe6beta3Phe' 'natural abundance' . . 1 $entity_1 . . 1.0 . . mM . . . . 31275 1 2 DSS 'natural abundance' . . . . . . 0.2 . . mM . . . . 31275 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 31275 _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 31275 1 pH 4.8 . pH 31275 1 pressure 1 . atm 31275 1 temperature 278 . K 31275 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31275 _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' . . 31275 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 31275 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31275 _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' . . 31275 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 31275 2 'peak picking' . 31275 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31275 _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" . . 31275 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31275 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 31275 _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 31275 _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 . . . 31275 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 31275 _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 . . . . . . . . . . . . . . . . . 31275 1 2 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31275 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31275 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 31275 _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 . . . . . 31275 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 31275 _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' . . . 31275 1 2 '2D 1H-1H COSY' . . . 31275 1 3 '2D 1H-1H NOESY' . . . 31275 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 4.143 0.002 . 1 . . . . A 1 LEU HA . 31275 1 2 . 1 . 1 1 1 LEU HB2 H 1 1.772 0.000 . 2 . . . . A 1 LEU HB2 . 31275 1 3 . 1 . 1 1 1 LEU HB3 H 1 1.772 0.000 . 2 . . . . A 1 LEU HB3 . 31275 1 4 . 1 . 1 1 1 LEU HG H 1 1.735 0.000 . 1 . . . . A 1 LEU HG . 31275 1 5 . 1 . 1 1 1 LEU HD11 H 1 0.904 0.000 . 2 . . . . A 1 LEU HD11 . 31275 1 6 . 1 . 1 1 1 LEU HD12 H 1 0.904 0.000 . 2 . . . . A 1 LEU HD12 . 31275 1 7 . 1 . 1 1 1 LEU HD13 H 1 0.904 0.000 . 2 . . . . A 1 LEU HD13 . 31275 1 8 . 1 . 1 1 1 LEU HD21 H 1 0.904 0.000 . 2 . . . . A 1 LEU HD21 . 31275 1 9 . 1 . 1 1 1 LEU HD22 H 1 0.904 0.000 . 2 . . . . A 1 LEU HD22 . 31275 1 10 . 1 . 1 1 1 LEU HD23 H 1 0.904 0.000 . 2 . . . . A 1 LEU HD23 . 31275 1 11 . 1 . 1 2 2 SER H H 1 9.307 0.002 . 1 . . . . A 2 SER H . 31275 1 12 . 1 . 1 2 2 SER HA H 1 4.701 0.003 . 1 . . . . A 2 SER HA . 31275 1 13 . 1 . 1 2 2 SER HB2 H 1 4.096 0.001 . 2 . . . . A 2 SER HB2 . 31275 1 14 . 1 . 1 2 2 SER HB3 H 1 3.932 0.002 . 2 . . . . A 2 SER HB3 . 31275 1 15 . 1 . 1 3 3 ASP H H 1 9.030 0.001 . 1 . . . . A 3 ASP H . 31275 1 16 . 1 . 1 3 3 ASP HA H 1 4.519 0.001 . 1 . . . . A 3 ASP HA . 31275 1 17 . 1 . 1 3 3 ASP HB2 H 1 2.711 0.001 . 2 . . . . A 3 ASP HB2 . 31275 1 18 . 1 . 1 4 4 GLU H H 1 8.599 0.002 . 1 . . . . A 4 GLU H . 31275 1 19 . 1 . 1 4 4 GLU HA H 1 4.134 0.003 . 1 . . . . A 4 GLU HA . 31275 1 20 . 1 . 1 4 4 GLU HB2 H 1 1.970 0.000 . 2 . . . . A 4 GLU HB2 . 31275 1 21 . 1 . 1 4 4 GLU HG2 H 1 2.338 0.000 . 2 . . . . A 4 GLU HG2 . 31275 1 22 . 1 . 1 4 4 GLU HG3 H 1 2.338 0.000 . 2 . . . . A 4 GLU HG3 . 31275 1 23 . 1 . 1 5 5 ASP H H 1 7.983 0.001 . 1 . . . . A 5 ASP H . 31275 1 24 . 1 . 1 5 5 ASP HA H 1 4.380 0.002 . 1 . . . . A 5 ASP HA . 31275 1 25 . 1 . 1 5 5 ASP HB2 H 1 2.415 0.001 . 2 . . . . A 5 ASP HB2 . 31275 1 26 . 1 . 1 6 6 3FB H H 1 7.366 0.001 . 1 . . . . A 6 3FB H . 31275 1 27 . 1 . 1 6 6 3FB HA H 1 4.454 0.003 . 1 . . . . A 6 3FB HA . 31275 1 28 . 1 . 1 6 6 3FB HB1 H 1 2.778 0.002 . 2 . . . . A 6 3FB HB1 . 31275 1 29 . 1 . 1 6 6 3FB HB2 H 1 2.953 0.001 . 2 . . . . A 6 3FB HB2 . 31275 1 30 . 1 . 1 6 6 3FB HC1 H 1 2.527 0.003 . 2 . . . . A 6 3FB HC1 . 31275 1 31 . 1 . 1 6 6 3FB HC2 H 1 2.580 0.003 . 2 . . . . A 6 3FB HC2 . 31275 1 32 . 1 . 1 6 6 3FB HD1 H 1 7.105 0.000 . . . . . . A 6 3FB HD1 . 31275 1 33 . 1 . 1 6 6 3FB HD2 H 1 7.105 0.000 . . . . . . A 6 3FB HD2 . 31275 1 34 . 1 . 1 6 6 3FB HE1 H 1 6.891 0.000 . . . . . . A 6 3FB HE1 . 31275 1 35 . 1 . 1 6 6 3FB HE2 H 1 6.891 0.000 . . . . . . A 6 3FB HE2 . 31275 1 36 . 1 . 1 7 7 LYS H H 1 8.448 0.001 . 1 . . . . A 7 LYS H . 31275 1 37 . 1 . 1 7 7 LYS HA H 1 3.921 0.002 . 1 . . . . A 7 LYS HA . 31275 1 38 . 1 . 1 7 7 LYS HB2 H 1 1.802 0.003 . 2 . . . . A 7 LYS HB2 . 31275 1 39 . 1 . 1 7 7 LYS HB3 H 1 1.802 0.003 . 2 . . . . A 7 LYS HB3 . 31275 1 40 . 1 . 1 7 7 LYS HG2 H 1 1.393 0.000 . 2 . . . . A 7 LYS HG2 . 31275 1 41 . 1 . 1 7 7 LYS HG3 H 1 1.363 0.000 . 2 . . . . A 7 LYS HG3 . 31275 1 42 . 1 . 1 7 7 LYS HD2 H 1 1.643 0.001 . 2 . . . . A 7 LYS HD2 . 31275 1 43 . 1 . 1 7 7 LYS HD3 H 1 1.643 0.001 . 2 . . . . A 7 LYS HD3 . 31275 1 44 . 1 . 1 7 7 LYS HE2 H 1 2.947 0.002 . 2 . . . . A 7 LYS HE2 . 31275 1 45 . 1 . 1 7 7 LYS HE3 H 1 2.947 0.002 . 2 . . . . A 7 LYS HE3 . 31275 1 46 . 1 . 1 8 8 ALA H H 1 8.270 0.002 . 1 . . . . A 8 ALA H . 31275 1 47 . 1 . 1 8 8 ALA HA H 1 4.153 0.001 . 1 . . . . A 8 ALA HA . 31275 1 48 . 1 . 1 8 8 ALA HB1 H 1 1.444 0.000 . 1 . . . . A 8 ALA HB1 . 31275 1 49 . 1 . 1 8 8 ALA HB2 H 1 1.444 0.000 . 1 . . . . A 8 ALA HB2 . 31275 1 50 . 1 . 1 8 8 ALA HB3 H 1 1.444 0.000 . 1 . . . . A 8 ALA HB3 . 31275 1 51 . 1 . 1 9 9 VAL H H 1 7.745 0.002 . 1 . . . . A 9 VAL H . 31275 1 52 . 1 . 1 9 9 VAL HA H 1 3.891 0.001 . 1 . . . . A 9 VAL HA . 31275 1 53 . 1 . 1 9 9 VAL HB H 1 1.725 0.002 . 1 . . . . A 9 VAL HB . 31275 1 54 . 1 . 1 9 9 VAL HG11 H 1 0.304 0.002 . 2 . . . . A 9 VAL HG11 . 31275 1 55 . 1 . 1 9 9 VAL HG12 H 1 0.304 0.002 . 2 . . . . A 9 VAL HG12 . 31275 1 56 . 1 . 1 9 9 VAL HG13 H 1 0.304 0.002 . 2 . . . . A 9 VAL HG13 . 31275 1 57 . 1 . 1 9 9 VAL HG21 H 1 0.782 0.001 . 2 . . . . A 9 VAL HG21 . 31275 1 58 . 1 . 1 9 9 VAL HG22 H 1 0.782 0.001 . 2 . . . . A 9 VAL HG22 . 31275 1 59 . 1 . 1 9 9 VAL HG23 H 1 0.782 0.001 . 2 . . . . A 9 VAL HG23 . 31275 1 60 . 1 . 1 10 10 PHE H H 1 8.214 0.001 . 1 . . . . A 10 PHE H . 31275 1 61 . 1 . 1 10 10 PHE HA H 1 4.453 0.002 . 1 . . . . A 10 PHE HA . 31275 1 62 . 1 . 1 10 10 PHE HB2 H 1 3.230 0.000 . 2 . . . . A 10 PHE HB2 . 31275 1 63 . 1 . 1 10 10 PHE HB3 H 1 2.897 0.001 . 2 . . . . A 10 PHE HB3 . 31275 1 64 . 1 . 1 10 10 PHE HD1 H 1 6.921 0.000 . 3 . . . . A 10 PHE HD1 . 31275 1 65 . 1 . 1 10 10 PHE HD2 H 1 6.921 0.000 . 3 . . . . A 10 PHE HD2 . 31275 1 66 . 1 . 1 10 10 PHE HE1 H 1 7.101 0.000 . 3 . . . . A 10 PHE HE1 . 31275 1 67 . 1 . 1 10 10 PHE HE2 H 1 7.101 0.000 . 3 . . . . A 10 PHE HE2 . 31275 1 68 . 1 . 1 11 11 GLY H H 1 8.364 0.001 . 1 . . . . A 11 GLY H . 31275 1 69 . 1 . 1 11 11 GLY HA2 H 1 3.849 0.005 . 2 . . . . A 11 GLY HA2 . 31275 1 70 . 1 . 1 12 12 NLE H H 1 7.744 0.002 . 1 . . . . A 12 NLE H . 31275 1 71 . 1 . 1 12 12 NLE HA H 1 4.572 0.002 . 1 . . . . A 12 NLE HA . 31275 1 72 . 1 . 1 12 12 NLE HB2 H 1 1.761 0.006 . 2 . . . . A 12 NLE HB2 . 31275 1 73 . 1 . 1 12 12 NLE HB3 H 1 1.930 0.001 . 2 . . . . A 12 NLE HB3 . 31275 1 74 . 1 . 1 12 12 NLE HD2 H 1 1.291 0.003 . 2 . . . . A 12 NLE HD2 . 31275 1 75 . 1 . 1 12 12 NLE HD3 H 1 1.344 0.000 . 2 . . . . A 12 NLE HD3 . 31275 1 76 . 1 . 1 12 12 NLE HE1 H 1 0.881 0.002 . 1 . . . . A 12 NLE HE1 . 31275 1 77 . 1 . 1 12 12 NLE HE2 H 1 0.881 0.002 . 1 . . . . A 12 NLE HE2 . 31275 1 78 . 1 . 1 12 12 NLE HE3 H 1 0.881 0.002 . 1 . . . . A 12 NLE HE3 . 31275 1 79 . 1 . 1 12 12 NLE HG2 H 1 1.450 0.005 . . . . . . A 12 NLE HG2 . 31275 1 80 . 1 . 1 12 12 NLE HG3 H 1 1.450 0.005 . . . . . . A 12 NLE HG3 . 31275 1 81 . 1 . 1 13 13 THR H H 1 8.123 0.001 . 1 . . . . A 13 THR H . 31275 1 82 . 1 . 1 13 13 THR HA H 1 4.328 0.002 . 1 . . . . A 13 THR HA . 31275 1 83 . 1 . 1 13 13 THR HB H 1 4.575 0.000 . 1 . . . . A 13 THR HB . 31275 1 84 . 1 . 1 13 13 THR HG21 H 1 1.323 0.001 . 1 . . . . A 13 THR HG21 . 31275 1 85 . 1 . 1 13 13 THR HG22 H 1 1.323 0.001 . 1 . . . . A 13 THR HG22 . 31275 1 86 . 1 . 1 13 13 THR HG23 H 1 1.323 0.001 . 1 . . . . A 13 THR HG23 . 31275 1 87 . 1 . 1 14 14 ARG H H 1 8.769 0.002 . 1 . . . . A 14 ARG H . 31275 1 88 . 1 . 1 14 14 ARG HA H 1 3.621 0.002 . 1 . . . . A 14 ARG HA . 31275 1 89 . 1 . 1 14 14 ARG HB2 H 1 1.717 0.002 . 2 . . . . A 14 ARG HB2 . 31275 1 90 . 1 . 1 14 14 ARG HB3 H 1 1.613 0.002 . 2 . . . . A 14 ARG HB3 . 31275 1 91 . 1 . 1 14 14 ARG HG2 H 1 1.362 0.001 . 2 . . . . A 14 ARG HG2 . 31275 1 92 . 1 . 1 14 14 ARG HG3 H 1 1.362 0.001 . 2 . . . . A 14 ARG HG3 . 31275 1 93 . 1 . 1 14 14 ARG HD2 H 1 3.030 0.001 . 2 . . . . A 14 ARG HD2 . 31275 1 94 . 1 . 1 14 14 ARG HD3 H 1 3.030 0.001 . 2 . . . . A 14 ARG HD3 . 31275 1 95 . 1 . 1 14 14 ARG HE H 1 7.299 0.000 . 1 . . . . A 14 ARG HE . 31275 1 96 . 1 . 1 14 14 ARG HH11 H 1 6.572 0.001 . 2 . . . . A 14 ARG HH11 . 31275 1 97 . 1 . 1 14 14 ARG HH12 H 1 6.572 0.001 . 2 . . . . A 14 ARG HH12 . 31275 1 98 . 1 . 1 14 14 ARG HH21 H 1 6.905 0.002 . 2 . . . . A 14 ARG HH21 . 31275 1 99 . 1 . 1 14 14 ARG HH22 H 1 6.905 0.002 . 2 . . . . A 14 ARG HH22 . 31275 1 100 . 1 . 1 15 15 SER H H 1 8.426 0.000 . 1 . . . . A 15 SER H . 31275 1 101 . 1 . 1 15 15 SER HA H 1 4.167 0.001 . 1 . . . . A 15 SER HA . 31275 1 102 . 1 . 1 15 15 SER HB2 H 1 3.837 0.001 . 2 . . . . A 15 SER HB2 . 31275 1 103 . 1 . 1 15 15 SER HB3 H 1 3.782 0.000 . 2 . . . . A 15 SER HB3 . 31275 1 104 . 1 . 1 16 16 ALA H H 1 7.997 0.003 . 1 . . . . A 16 ALA H . 31275 1 105 . 1 . 1 16 16 ALA HA H 1 4.109 0.001 . 1 . . . . A 16 ALA HA . 31275 1 106 . 1 . 1 16 16 ALA HB1 H 1 1.409 0.000 . 1 . . . . A 16 ALA HB1 . 31275 1 107 . 1 . 1 16 16 ALA HB2 H 1 1.409 0.000 . 1 . . . . A 16 ALA HB2 . 31275 1 108 . 1 . 1 16 16 ALA HB3 H 1 1.409 0.000 . 1 . . . . A 16 ALA HB3 . 31275 1 109 . 1 . 1 17 17 PHE H H 1 8.423 0.001 . 1 . . . . A 17 PHE H . 31275 1 110 . 1 . 1 17 17 PHE HA H 1 4.017 0.001 . 1 . . . . A 17 PHE HA . 31275 1 111 . 1 . 1 17 17 PHE HB2 H 1 3.095 0.002 . 2 . . . . A 17 PHE HB2 . 31275 1 112 . 1 . 1 17 17 PHE HB3 H 1 2.883 0.004 . 2 . . . . A 17 PHE HB3 . 31275 1 113 . 1 . 1 17 17 PHE HD1 H 1 6.974 0.000 . 3 . . . . A 17 PHE HD1 . 31275 1 114 . 1 . 1 17 17 PHE HD2 H 1 6.974 0.000 . 3 . . . . A 17 PHE HD2 . 31275 1 115 . 1 . 1 17 17 PHE HE1 H 1 7.098 0.000 . 3 . . . . A 17 PHE HE1 . 31275 1 116 . 1 . 1 17 17 PHE HE2 H 1 7.098 0.000 . 3 . . . . A 17 PHE HE2 . 31275 1 117 . 1 . 1 18 18 ALA H H 1 8.043 0.002 . 1 . . . . A 18 ALA H . 31275 1 118 . 1 . 1 18 18 ALA HA H 1 3.978 0.001 . 1 . . . . A 18 ALA HA . 31275 1 119 . 1 . 1 18 18 ALA HB1 H 1 1.422 0.002 . 1 . . . . A 18 ALA HB1 . 31275 1 120 . 1 . 1 18 18 ALA HB2 H 1 1.422 0.002 . 1 . . . . A 18 ALA HB2 . 31275 1 121 . 1 . 1 18 18 ALA HB3 H 1 1.422 0.002 . 1 . . . . A 18 ALA HB3 . 31275 1 122 . 1 . 1 19 19 ASN H H 1 7.502 0.003 . 1 . . . . A 19 ASN H . 31275 1 123 . 1 . 1 19 19 ASN HA H 1 4.651 0.003 . 1 . . . . A 19 ASN HA . 31275 1 124 . 1 . 1 19 19 ASN HB2 H 1 2.841 0.001 . 2 . . . . A 19 ASN HB2 . 31275 1 125 . 1 . 1 19 19 ASN HB3 H 1 2.665 0.002 . 2 . . . . A 19 ASN HB3 . 31275 1 126 . 1 . 1 19 19 ASN HD21 H 1 6.939 0.001 . 2 . . . . A 19 ASN HD21 . 31275 1 127 . 1 . 1 19 19 ASN HD22 H 1 7.618 0.002 . 2 . . . . A 19 ASN HD22 . 31275 1 128 . 1 . 1 20 20 LEU H H 1 7.569 0.003 . 1 . . . . A 20 LEU H . 31275 1 129 . 1 . 1 20 20 LEU HA H 1 4.379 0.001 . 1 . . . . A 20 LEU HA . 31275 1 130 . 1 . 1 20 20 LEU HB2 H 1 1.615 0.001 . 2 . . . . A 20 LEU HB2 . 31275 1 131 . 1 . 1 20 20 LEU HB3 H 1 0.994 0.002 . 2 . . . . A 20 LEU HB3 . 31275 1 132 . 1 . 1 20 20 LEU HG H 1 1.819 0.001 . 1 . . . . A 20 LEU HG . 31275 1 133 . 1 . 1 20 20 LEU HD11 H 1 0.608 0.003 . 2 . . . . A 20 LEU HD11 . 31275 1 134 . 1 . 1 20 20 LEU HD12 H 1 0.608 0.003 . 2 . . . . A 20 LEU HD12 . 31275 1 135 . 1 . 1 20 20 LEU HD13 H 1 0.608 0.003 . 2 . . . . A 20 LEU HD13 . 31275 1 136 . 1 . 1 20 20 LEU HD21 H 1 0.767 0.001 . 2 . . . . A 20 LEU HD21 . 31275 1 137 . 1 . 1 20 20 LEU HD22 H 1 0.767 0.001 . 2 . . . . A 20 LEU HD22 . 31275 1 138 . 1 . 1 20 20 LEU HD23 H 1 0.767 0.001 . 2 . . . . A 20 LEU HD23 . 31275 1 139 . 1 . 1 21 21 PRO HA H 1 4.356 0.001 . 1 . . . . A 21 PRO HA . 31275 1 140 . 1 . 1 21 21 PRO HB2 H 1 2.329 0.001 . 2 . . . . A 21 PRO HB2 . 31275 1 141 . 1 . 1 21 21 PRO HB3 H 1 1.232 0.003 . 2 . . . . A 21 PRO HB3 . 31275 1 142 . 1 . 1 21 21 PRO HG2 H 1 2.057 0.002 . 2 . . . . A 21 PRO HG2 . 31275 1 143 . 1 . 1 21 21 PRO HG3 H 1 1.657 0.003 . 2 . . . . A 21 PRO HG3 . 31275 1 144 . 1 . 1 21 21 PRO HD2 H 1 3.806 0.003 . 2 . . . . A 21 PRO HD2 . 31275 1 145 . 1 . 1 21 21 PRO HD3 H 1 3.215 0.003 . 2 . . . . A 21 PRO HD3 . 31275 1 146 . 1 . 1 22 22 LEU H H 1 8.831 0.001 . 1 . . . . A 22 LEU H . 31275 1 147 . 1 . 1 22 22 LEU HA H 1 3.873 0.004 . 1 . . . . A 22 LEU HA . 31275 1 148 . 1 . 1 22 22 LEU HB2 H 1 1.695 0.001 . 2 . . . . A 22 LEU HB2 . 31275 1 149 . 1 . 1 22 22 LEU HB3 H 1 1.695 0.001 . 2 . . . . A 22 LEU HB3 . 31275 1 150 . 1 . 1 22 22 LEU HG H 1 1.605 0.002 . 1 . . . . A 22 LEU HG . 31275 1 151 . 1 . 1 22 22 LEU HD11 H 1 0.901 0.001 . 2 . . . . A 22 LEU HD11 . 31275 1 152 . 1 . 1 22 22 LEU HD12 H 1 0.901 0.001 . 2 . . . . A 22 LEU HD12 . 31275 1 153 . 1 . 1 22 22 LEU HD13 H 1 0.901 0.001 . 2 . . . . A 22 LEU HD13 . 31275 1 154 . 1 . 1 22 22 LEU HD21 H 1 0.942 0.003 . 2 . . . . A 22 LEU HD21 . 31275 1 155 . 1 . 1 22 22 LEU HD22 H 1 0.942 0.003 . 2 . . . . A 22 LEU HD22 . 31275 1 156 . 1 . 1 22 22 LEU HD23 H 1 0.942 0.003 . 2 . . . . A 22 LEU HD23 . 31275 1 157 . 1 . 1 23 23 TRP H H 1 8.078 0.001 . 1 . . . . A 23 TRP H . 31275 1 158 . 1 . 1 23 23 TRP HA H 1 4.430 0.002 . 1 . . . . A 23 TRP HA . 31275 1 159 . 1 . 1 23 23 TRP HB2 H 1 3.456 0.000 . 2 . . . . A 23 TRP HB2 . 31275 1 160 . 1 . 1 23 23 TRP HB3 H 1 3.248 0.000 . 2 . . . . A 23 TRP HB3 . 31275 1 161 . 1 . 1 23 23 TRP HD1 H 1 7.502 0.001 . 1 . . . . A 23 TRP HD1 . 31275 1 162 . 1 . 1 23 23 TRP HE1 H 1 10.536 0.000 . 1 . . . . A 23 TRP HE1 . 31275 1 163 . 1 . 1 23 23 TRP HE3 H 1 7.413 0.001 . 1 . . . . A 23 TRP HE3 . 31275 1 164 . 1 . 1 23 23 TRP HZ2 H 1 7.510 0.000 . 1 . . . . A 23 TRP HZ2 . 31275 1 165 . 1 . 1 23 23 TRP HZ3 H 1 7.106 0.000 . 1 . . . . A 23 TRP HZ3 . 31275 1 166 . 1 . 1 23 23 TRP HH2 H 1 7.238 0.000 . 1 . . . . A 23 TRP HH2 . 31275 1 167 . 1 . 1 24 24 LYS H H 1 6.537 0.001 . 1 . . . . A 24 LYS H . 31275 1 168 . 1 . 1 24 24 LYS HA H 1 3.759 0.004 . 1 . . . . A 24 LYS HA . 31275 1 169 . 1 . 1 24 24 LYS HB2 H 1 1.400 0.000 . 2 . . . . A 24 LYS HB2 . 31275 1 170 . 1 . 1 24 24 LYS HB3 H 1 0.835 0.000 . 2 . . . . A 24 LYS HB3 . 31275 1 171 . 1 . 1 24 24 LYS HG2 H 1 0.680 0.005 . 2 . . . . A 24 LYS HG2 . 31275 1 172 . 1 . 1 24 24 LYS HG3 H 1 0.680 0.005 . 2 . . . . A 24 LYS HG3 . 31275 1 173 . 1 . 1 24 24 LYS HD2 H 1 1.434 0.005 . 2 . . . . A 24 LYS HD2 . 31275 1 174 . 1 . 1 24 24 LYS HD3 H 1 1.434 0.005 . 2 . . . . A 24 LYS HD3 . 31275 1 175 . 1 . 1 24 24 LYS HE2 H 1 2.826 0.005 . 2 . . . . A 24 LYS HE2 . 31275 1 176 . 1 . 1 24 24 LYS HE3 H 1 2.773 0.004 . 2 . . . . A 24 LYS HE3 . 31275 1 177 . 1 . 1 24 24 LYS HZ1 H 1 7.760 0.001 . 1 . . . . A 24 LYS HZ1 . 31275 1 178 . 1 . 1 24 24 LYS HZ2 H 1 7.760 0.001 . 1 . . . . A 24 LYS HZ2 . 31275 1 179 . 1 . 1 24 24 LYS HZ3 H 1 7.760 0.001 . 1 . . . . A 24 LYS HZ3 . 31275 1 180 . 1 . 1 25 25 GLN H H 1 7.747 0.003 . 1 . . . . A 25 GLN H . 31275 1 181 . 1 . 1 25 25 GLN HA H 1 3.611 0.003 . 1 . . . . A 25 GLN HA . 31275 1 182 . 1 . 1 25 25 GLN HB2 H 1 2.077 0.000 . 2 . . . . A 25 GLN HB2 . 31275 1 183 . 1 . 1 25 25 GLN HB3 H 1 2.077 0.000 . 2 . . . . A 25 GLN HB3 . 31275 1 184 . 1 . 1 25 25 GLN HG2 H 1 1.957 0.001 . 2 . . . . A 25 GLN HG2 . 31275 1 185 . 1 . 1 25 25 GLN HG3 H 1 1.957 0.001 . 2 . . . . A 25 GLN HG3 . 31275 1 186 . 1 . 1 25 25 GLN HE21 H 1 6.662 0.002 . 2 . . . . A 25 GLN HE21 . 31275 1 187 . 1 . 1 25 25 GLN HE22 H 1 7.363 0.000 . 2 . . . . A 25 GLN HE22 . 31275 1 188 . 1 . 1 26 26 GLN H H 1 8.294 0.002 . 1 . . . . A 26 GLN H . 31275 1 189 . 1 . 1 26 26 GLN HA H 1 4.087 0.001 . 1 . . . . A 26 GLN HA . 31275 1 190 . 1 . 1 26 26 GLN HB2 H 1 2.192 0.001 . 2 . . . . A 26 GLN HB2 . 31275 1 191 . 1 . 1 26 26 GLN HB3 H 1 2.083 0.000 . 2 . . . . A 26 GLN HB3 . 31275 1 192 . 1 . 1 26 26 GLN HG2 H 1 2.516 0.001 . 2 . . . . A 26 GLN HG2 . 31275 1 193 . 1 . 1 26 26 GLN HG3 H 1 2.428 0.001 . 2 . . . . A 26 GLN HG3 . 31275 1 194 . 1 . 1 26 26 GLN HE21 H 1 7.034 0.001 . 2 . . . . A 26 GLN HE21 . 31275 1 195 . 1 . 1 26 26 GLN HE22 H 1 7.587 0.000 . 2 . . . . A 26 GLN HE22 . 31275 1 196 . 1 . 1 27 27 ASN H H 1 8.032 0.002 . 1 . . . . A 27 ASN H . 31275 1 197 . 1 . 1 27 27 ASN HA H 1 4.557 0.002 . 1 . . . . A 27 ASN HA . 31275 1 198 . 1 . 1 27 27 ASN HB2 H 1 2.891 0.005 . 2 . . . . A 27 ASN HB2 . 31275 1 199 . 1 . 1 27 27 ASN HB3 H 1 2.891 0.005 . 2 . . . . A 27 ASN HB3 . 31275 1 200 . 1 . 1 27 27 ASN HD21 H 1 7.242 0.000 . 2 . . . . A 27 ASN HD21 . 31275 1 201 . 1 . 1 27 27 ASN HD22 H 1 7.870 0.000 . 2 . . . . A 27 ASN HD22 . 31275 1 202 . 1 . 1 28 28 LEU H H 1 8.285 0.001 . 1 . . . . A 28 LEU H . 31275 1 203 . 1 . 1 28 28 LEU HA H 1 4.256 0.002 . 1 . . . . A 28 LEU HA . 31275 1 204 . 1 . 1 28 28 LEU HB2 H 1 1.894 0.000 . 2 . . . . A 28 LEU HB2 . 31275 1 205 . 1 . 1 28 28 LEU HB3 H 1 1.615 0.001 . 2 . . . . A 28 LEU HB3 . 31275 1 206 . 1 . 1 28 28 LEU HG H 1 1.758 0.001 . 1 . . . . A 28 LEU HG . 31275 1 207 . 1 . 1 28 28 LEU HD11 H 1 0.899 0.000 . 2 . . . . A 28 LEU HD11 . 31275 1 208 . 1 . 1 28 28 LEU HD12 H 1 0.899 0.000 . 2 . . . . A 28 LEU HD12 . 31275 1 209 . 1 . 1 28 28 LEU HD13 H 1 0.899 0.000 . 2 . . . . A 28 LEU HD13 . 31275 1 210 . 1 . 1 28 28 LEU HD21 H 1 0.964 0.002 . 2 . . . . A 28 LEU HD21 . 31275 1 211 . 1 . 1 28 28 LEU HD22 H 1 0.964 0.002 . 2 . . . . A 28 LEU HD22 . 31275 1 212 . 1 . 1 28 28 LEU HD23 H 1 0.964 0.002 . 2 . . . . A 28 LEU HD23 . 31275 1 213 . 1 . 1 29 29 LYS H H 1 8.171 0.002 . 1 . . . . A 29 LYS H . 31275 1 214 . 1 . 1 29 29 LYS HA H 1 4.065 0.002 . 1 . . . . A 29 LYS HA . 31275 1 215 . 1 . 1 29 29 LYS HB2 H 1 1.946 0.002 . 2 . . . . A 29 LYS HB2 . 31275 1 216 . 1 . 1 29 29 LYS HB3 H 1 1.875 0.004 . 2 . . . . A 29 LYS HB3 . 31275 1 217 . 1 . 1 29 29 LYS HG2 H 1 1.402 0.003 . 2 . . . . A 29 LYS HG2 . 31275 1 218 . 1 . 1 29 29 LYS HG3 H 1 1.402 0.003 . 2 . . . . A 29 LYS HG3 . 31275 1 219 . 1 . 1 29 29 LYS HD2 H 1 1.762 0.000 . 2 . . . . A 29 LYS HD2 . 31275 1 220 . 1 . 1 29 29 LYS HD3 H 1 1.762 0.000 . 2 . . . . A 29 LYS HD3 . 31275 1 221 . 1 . 1 29 29 LYS HE2 H 1 2.945 0.002 . 2 . . . . A 29 LYS HE2 . 31275 1 222 . 1 . 1 29 29 LYS HE3 H 1 2.945 0.002 . 2 . . . . A 29 LYS HE3 . 31275 1 223 . 1 . 1 30 30 LYS H H 1 8.137 0.002 . 1 . . . . A 30 LYS H . 31275 1 224 . 1 . 1 30 30 LYS HA H 1 4.172 0.002 . 1 . . . . A 30 LYS HA . 31275 1 225 . 1 . 1 30 30 LYS HB2 H 1 1.970 0.000 . 2 . . . . A 30 LYS HB2 . 31275 1 226 . 1 . 1 30 30 LYS HB3 H 1 1.934 0.000 . 2 . . . . A 30 LYS HB3 . 31275 1 227 . 1 . 1 30 30 LYS HG2 H 1 1.529 0.002 . 2 . . . . A 30 LYS HG2 . 31275 1 228 . 1 . 1 30 30 LYS HG3 H 1 1.529 0.002 . 2 . . . . A 30 LYS HG3 . 31275 1 229 . 1 . 1 30 30 LYS HD2 H 1 1.713 0.002 . 2 . . . . A 30 LYS HD2 . 31275 1 230 . 1 . 1 30 30 LYS HD3 H 1 1.713 0.002 . 2 . . . . A 30 LYS HD3 . 31275 1 231 . 1 . 1 30 30 LYS HE2 H 1 2.945 0.001 . 2 . . . . A 30 LYS HE2 . 31275 1 232 . 1 . 1 30 30 LYS HE3 H 1 2.945 0.001 . 2 . . . . A 30 LYS HE3 . 31275 1 233 . 1 . 1 31 31 GLU H H 1 8.397 0.001 . 1 . . . . A 31 GLU H . 31275 1 234 . 1 . 1 31 31 GLU HA H 1 4.171 0.001 . 1 . . . . A 31 GLU HA . 31275 1 235 . 1 . 1 31 31 GLU HB2 H 1 2.162 0.001 . 2 . . . . A 31 GLU HB2 . 31275 1 236 . 1 . 1 31 31 GLU HB3 H 1 2.162 0.001 . 2 . . . . A 31 GLU HB3 . 31275 1 237 . 1 . 1 31 31 GLU HG2 H 1 2.345 0.001 . 2 . . . . A 31 GLU HG2 . 31275 1 238 . 1 . 1 32 32 LYS H H 1 8.092 0.001 . 1 . . . . A 32 LYS H . 31275 1 239 . 1 . 1 32 32 LYS HA H 1 4.324 0.003 . 1 . . . . A 32 LYS HA . 31275 1 240 . 1 . 1 32 32 LYS HB2 H 1 1.847 0.001 . 2 . . . . A 32 LYS HB2 . 31275 1 241 . 1 . 1 32 32 LYS HB3 H 1 1.746 0.002 . 2 . . . . A 32 LYS HB3 . 31275 1 242 . 1 . 1 32 32 LYS HG2 H 1 1.538 0.004 . 2 . . . . A 32 LYS HG2 . 31275 1 243 . 1 . 1 32 32 LYS HG3 H 1 1.538 0.004 . 2 . . . . A 32 LYS HG3 . 31275 1 244 . 1 . 1 32 32 LYS HD2 H 1 1.619 0.000 . 2 . . . . A 32 LYS HD2 . 31275 1 245 . 1 . 1 32 32 LYS HD3 H 1 1.619 0.000 . 2 . . . . A 32 LYS HD3 . 31275 1 246 . 1 . 1 32 32 LYS HE2 H 1 2.923 0.002 . 2 . . . . A 32 LYS HE2 . 31275 1 247 . 1 . 1 32 32 LYS HE3 H 1 2.923 0.002 . 2 . . . . A 32 LYS HE3 . 31275 1 248 . 1 . 1 33 33 GLY H H 1 8.131 0.000 . 1 . . . . A 33 GLY H . 31275 1 249 . 1 . 1 33 33 GLY HA2 H 1 3.898 0.004 . 2 . . . . A 33 GLY HA2 . 31275 1 250 . 1 . 1 34 34 LEU H H 1 8.090 0.001 . 1 . . . . A 34 LEU H . 31275 1 251 . 1 . 1 34 34 LEU HA H 1 4.279 0.003 . 1 . . . . A 34 LEU HA . 31275 1 252 . 1 . 1 34 34 LEU HB2 H 1 1.427 0.002 . 2 . . . . A 34 LEU HB2 . 31275 1 253 . 1 . 1 34 34 LEU HB3 H 1 1.427 0.002 . 2 . . . . A 34 LEU HB3 . 31275 1 254 . 1 . 1 34 34 LEU HG H 1 1.459 0.000 . 1 . . . . A 34 LEU HG . 31275 1 255 . 1 . 1 34 34 LEU HD11 H 1 0.777 0.003 . 2 . . . . A 34 LEU HD11 . 31275 1 256 . 1 . 1 34 34 LEU HD12 H 1 0.777 0.003 . 2 . . . . A 34 LEU HD12 . 31275 1 257 . 1 . 1 34 34 LEU HD13 H 1 0.777 0.003 . 2 . . . . A 34 LEU HD13 . 31275 1 258 . 1 . 1 34 34 LEU HD21 H 1 0.805 0.002 . 2 . . . . A 34 LEU HD21 . 31275 1 259 . 1 . 1 34 34 LEU HD22 H 1 0.805 0.002 . 2 . . . . A 34 LEU HD22 . 31275 1 260 . 1 . 1 34 34 LEU HD23 H 1 0.805 0.002 . 2 . . . . A 34 LEU HD23 . 31275 1 261 . 1 . 1 35 35 PHE H H 1 8.257 0.000 . 1 . . . . A 35 PHE H . 31275 1 262 . 1 . 1 35 35 PHE HA H 1 4.579 0.003 . 1 . . . . A 35 PHE HA . 31275 1 263 . 1 . 1 35 35 PHE HB2 H 1 3.192 0.001 . 2 . . . . A 35 PHE HB2 . 31275 1 264 . 1 . 1 35 35 PHE HB3 H 1 2.953 0.000 . 2 . . . . A 35 PHE HB3 . 31275 1 265 . 1 . 1 35 35 PHE HD1 H 1 7.245 0.003 . 3 . . . . A 35 PHE HD1 . 31275 1 266 . 1 . 1 35 35 PHE HD2 H 1 7.245 0.003 . 3 . . . . A 35 PHE HD2 . 31275 1 267 . 1 . 1 35 35 PHE HE1 H 1 7.343 0.000 . 3 . . . . A 35 PHE HE1 . 31275 1 268 . 1 . 1 35 35 PHE HE2 H 1 7.343 0.000 . 3 . . . . A 35 PHE HE2 . 31275 1 269 . 1 . 1 36 36 NH2 HN1 H 1 7.230 0.000 . 2 . . . . A 36 NH2 HN1 . 31275 1 270 . 1 . 1 36 36 NH2 HN2 H 1 7.495 0.002 . 2 . . . . A 36 NH2 HN2 . 31275 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 31275 _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 ?-? 6.532 8.078 8.73e+06 ga 203402 ?-? 0.293 7.745 8.78e+06 ga 140621 ?-? 0.937 8.827 4.35e+06 ga 99425 ?-? 0.894 8.829 3.68e+06 ga 121911 ?-? 0.883 8.423 4.75e+06 ga 108569 ?-? 0.775 8.260 7.46e+06 ga 231374 ?-? 0.775 8.212 8.92e+06 ga 343564 ?-? 0.955 8.284 8.57e+06 ga 264790 ?-? 0.897 8.284 1.27e+07 ga 304589 ?-? 0.956 8.172 3.00e+06 ga 141315 ?-? 0.898 8.171 4.50e+06 ga 134060 ?-? 0.885 8.121 4.30e+06 ga 105279 ?-? 0.782 8.089 1.45e+07 ga 245177 ?-? 0.941 8.076 2.25e+06 ga 121058 ?-? 0.895 8.077 4.40e+06 ga 155445 ?-? 0.901 9.304 8.43e+06 ga 307398 ?-? 9.302 1.768 5.83e+06 ga 193616 ?-? 9.303 1.710 5.03e+06 ga 251957 ?-? 9.306 1.735 6.55e+06 ga 199970 ?-? 9.303 1.751 4.48e+05 ga 194402 ?-? 1.716 8.768 2.22e+07 ga 444178 ?-? 1.690 8.829 3.80e+07 ga 1080431 ?-? 1.607 8.828 1.54e+07 ga 259242 ?-? 1.607 8.768 2.19e+07 ga 552001 ?-? 1.363 8.768 1.04e+07 ga 275480 ?-? 1.322 8.768 1.10e+07 ga 357047 ?-? 1.231 8.828 5.65e+06 ga 117804 ?-? 2.037 8.597 1.88e+07 ga 662092 ?-? 1.966 8.597 3.05e+07 ga 1047017 ?-? 1.405 8.423 4.22e+07 ga 1091245 ?-? 1.360 8.448 8.77e+06 ga 318799 ?-? 1.357 8.421 1.29e+07 ga 341465 ?-? 1.318 8.424 9.99e+06 ga 382243 ?-? 1.437 8.364 7.20e+06 ga 140670 ?-? 1.349 8.266 6.08e+06 ga 188963 ?-? 1.436 8.267 6.40e+07 ga 2214733 ?-? 1.439 8.214 1.15e+07 ga 223392 ?-? 1.404 8.171 2.17e+07 ga 399409 ?-? 1.318 8.122 5.36e+07 ga 1738944 ?-? 1.408 8.124 4.00e+07 ga 1088347 ?-? 1.228 8.076 8.62e+06 ga 255440 ?-? 1.322 7.995 5.20e+06 ga 123550 ?-? 1.334 8.042 4.53e+06 ga 226832 ?-? 1.375 8.041 5.66e+06 ga 400045 ?-? 1.417 8.043 6.96e+07 ga 3290030 ?-? 1.404 7.995 4.65e+07 ga 1227968 ?-? 1.421 8.089 8.45e+07 ga 2103538 ?-? 1.527 8.135 1.71e+07 ga 409639 ?-? 1.519 8.095 1.38e+07 ga 176420 ?-? 1.614 8.172 1.25e+07 ga 389355 ?-? 1.613 8.132 8.24e+06 ga 128079 ?-? 1.606 8.077 7.04e+06 ga 222123 ?-? 1.690 8.076 2.85e+07 ga 1229283 ?-? 1.614 8.283 2.83e+07 ga 633355 ?-? 1.530 8.396 5.45e+06 ga 141474 ?-? 1.611 8.423 1.52e+07 ga 466436 ?-? 1.751 8.040 7.58e+06 ga 122550 ?-? 1.752 8.123 4.03e+07 ga 899603 ?-? 1.744 8.091 1.74e+07 ga 475927 ?-? 1.756 8.171 2.85e+07 ga 653287 ?-? 1.724 8.212 2.99e+07 ga 773697 ?-? 1.803 8.267 2.67e+07 ga 625231 ?-? 1.759 8.282 3.82e+07 ga 864311 ?-? 1.717 8.423 2.48e+07 ga 652932 ?-? 1.800 8.446 4.40e+07 ga 1302512 ?-? 1.977 8.395 1.31e+07 ga 570589 ?-? 1.934 8.395 2.12e+07 ga 509718 ?-? 1.893 8.283 4.15e+07 ga 1178350 ?-? 1.950 8.293 2.74e+07 ga 776230 ?-? 1.847 8.094 2.06e+07 ga 280192 ?-? 1.943 8.172 4.31e+07 ga 1107558 ?-? 1.930 8.134 9.88e+07 ga 1723641 ?-? 1.875 8.171 3.84e+07 ga 1058735 ?-? 2.037 7.981 8.82e+06 ga 274683 ?-? 1.965 7.981 1.24e+07 ga 326686 ?-? 2.078 8.030 1.41e+07 ga 441820 ?-? 2.189 8.294 3.91e+07 ga 1190656 ?-? 2.076 8.294 5.23e+07 ga 1570904 ?-? 2.156 8.395 5.02e+07 ga 2000548 ?-? 2.189 8.030 1.60e+07 ga 450714 ?-? 2.159 8.131 8.20e+06 ga 188617 ?-? 2.158 8.094 1.10e+07 ga 247326 ?-? 1.611 8.039 4.81e+06 ga 84631 ?-? 2.412 9.302 4.88e+06 ga 104514 ?-? 2.624 9.304 8.64e+06 ga 252612 ?-? 2.326 8.830 7.48e+06 ga 168222 ?-? 9.031 2.680 3.81e+06 ga 304875 ?-? 9.029 2.746 1.53e+07 ga 960754 ?-? 9.029 2.714 3.65e+07 ga 682458 ?-? 3.027 8.771 2.88e+06 ga 107952 ?-? 2.952 8.770 4.09e+06 ga 99809 ?-? 8.597 2.745 7.26e+06 ga 394840 ?-? 8.598 2.709 9.35e+06 ga 278153 ?-? 2.335 8.597 2.31e+07 ga 753801 ?-? 2.342 8.394 1.00e+07 ga 323560 ?-? 2.459 8.395 1.41e+07 ga 439153 ?-? 2.580 8.446 2.48e+07 ga 851510 ?-? 2.521 8.447 4.21e+07 ga 1230428 ?-? 2.512 8.294 2.68e+07 ga 781757 ?-? 2.429 8.294 1.81e+07 ga 549366 ?-? 2.329 8.076 5.41e+06 ga 178766 ?-? 2.336 7.981 6.93e+06 ga 220661 ?-? 2.413 7.981 1.89e+07 ga 608381 ?-? 2.621 7.981 4.85e+07 ga 1050374 ?-? 2.776 8.444 6.11e+06 ga 107622 ?-? 2.890 8.363 1.46e+07 ga 272762 ?-? 2.879 8.422 3.92e+07 ga 1018267 ?-? 2.950 8.445 5.96e+06 ga 152199 ?-? 3.022 8.423 3.81e+06 ga 129797 ?-? 3.091 8.422 3.53e+07 ga 920888 ?-? 2.893 8.284 2.60e+07 ga 601234 ?-? 2.951 8.255 2.85e+07 ga 797076 ?-? 2.893 8.212 3.46e+07 ga 813572 ?-? 2.943 8.136 5.35e+06 ga 144770 ?-? 2.895 8.128 6.41e+06 ga 100938 ?-? 2.890 8.173 4.77e+06 ga 134327 ?-? 2.887 8.032 6.33e+07 ga 1316531 ?-? 3.091 8.042 2.44e+07 ga 875140 ?-? 3.228 8.212 1.67e+07 ga 573332 ?-? 3.189 8.255 1.49e+07 ga 477302 ?-? 3.246 8.076 3.77e+07 ga 1359383 ?-? 3.229 8.362 6.96e+06 ga 210590 ?-? 2.892 7.868 2.29e+07 ga 575680 ?-? 2.890 7.744 1.14e+07 ga 291021 ?-? 2.938 7.638 2.14e+07 ga 400505 ?-? 2.836 7.616 9.30e+06 ga 417420 ?-? 2.833 7.567 2.44e+06 ga 93052 ?-? 2.833 7.499 1.14e+07 ga 302681 ?-? 2.760 7.504 6.16e+06 ga 126481 ?-? 2.774 7.364 2.38e+07 ga 581563 ?-? 2.894 7.412 5.75e+06 ga 180106 ?-? 2.943 7.493 3.37e+06 ga 131675 ?-? 2.951 7.352 1.41e+07 ga 401578 ?-? 3.025 7.295 4.85e+07 ga 1415484 ?-? 2.952 7.246 3.71e+07 ga 858417 ?-? 2.883 7.242 7.85e+06 ga 281542 ?-? 2.835 7.252 8.04e+06 ga 196074 ?-? 2.777 7.234 4.72e+06 ga 152389 ?-? 2.662 7.616 2.21e+07 ga 787481 ?-? 2.664 7.566 6.96e+06 ga 121985 ?-? 2.658 7.493 1.29e+07 ga 289893 ?-? 2.513 7.585 1.07e+07 ga 391112 ?-? 2.425 7.585 1.33e+07 ga 500342 ?-? 2.327 7.501 1.34e+07 ga 628394 ?-? 2.408 7.364 8.07e+06 ga 166411 ?-? 2.579 7.364 1.57e+07 ga 325696 ?-? 2.524 7.365 2.38e+07 ga 395107 ?-? 2.413 7.101 3.19e+06 ga 131731 ?-? 2.426 7.030 4.25e+06 ga 159832 ?-? 2.517 7.033 2.98e+06 ga 138571 ?-? 2.413 6.919 3.78e+06 ga 100483 ?-? 2.586 6.915 5.20e+06 ga 111361 ?-? 2.662 6.940 6.82e+06 ga 292659 ?-? 2.587 7.105 1.49e+07 ga 390175 ?-? 2.524 7.102 9.22e+06 ga 245148 ?-? 2.775 7.104 5.08e+07 ga 1344321 ?-? 2.951 7.103 6.03e+07 ga 1587330 ?-? 2.890 7.097 3.08e+07 ga 530006 ?-? 3.027 7.096 4.59e+06 ga 174407 ?-? 3.022 6.907 8.83e+06 ga 150027 ?-? 2.954 6.972 6.83e+06 ga 115992 ?-? 2.890 6.918 3.73e+07 ga 833714 ?-? 2.953 6.917 8.15e+06 ga 176200 ?-? 2.881 6.972 4.52e+07 ga 1420384 ?-? 2.841 6.940 5.82e+06 ga 213142 ?-? 3.092 6.973 5.25e+07 ga 1261582 ?-? 3.092 7.090 1.16e+07 ga 258205 ?-? 3.191 7.242 1.82e+07 ga 760680 ?-? 3.231 7.250 2.03e+06 ga 138508 ?-? 3.190 7.341 2.35e+06 ga 118515 ?-? 3.236 7.097 6.41e+06 ga 193949 ?-? 3.225 6.970 6.40e+06 ga 165993 ?-? 3.230 6.919 3.11e+07 ga 770093 ?-? 3.091 6.899 5.78e+06 ga 87047 ?-? 3.246 7.501 2.44e+07 ga 1106000 ?-? 3.246 7.411 2.24e+07 ga 552968 ?-? 3.230 7.745 7.18e+06 ga 214502 ?-? 3.455 7.413 3.52e+07 ga 920532 ?-? 3.452 7.500 1.69e+07 ga 612524 ?-? 3.601 7.359 2.11e+06 ga 112405 ?-? 3.756 7.413 2.58e+07 ga 622634 ?-? 3.609 7.094 2.48e+07 ga 733076 ?-? 3.756 7.104 6.06e+06 ga 181795 ?-? 3.755 7.503 1.50e+06 ga 115541 ?-? 3.867 7.361 5.38e+06 ga 204997 ?-? 3.978 7.361 1.10e+07 ga 498393 ?-? 3.978 7.563 5.65e+06 ga 103534 ?-? 3.975 7.501 7.81e+06 ga 150001 ?-? 3.609 6.974 7.40e+06 ga 180673 ?-? 4.071 7.095 4.17e+06 ga 117755 ?-? 4.026 7.087 3.63e+06 ga 98226 ?-? 3.981 7.087 4.47e+06 ga 86571 ?-? 6.971 4.014 1.93e+07 ga 402585 ?-? 6.970 3.978 7.90e+06 ga 343678 ?-? 4.112 6.940 2.95e+06 ga 130723 ?-? 4.066 6.879 7.42e+06 ga 142306 ?-? 4.063 6.954 1.14e+07 ga 208516 ?-? 4.062 6.915 3.52e+06 ga 146947 ?-? 4.173 7.246 6.48e+06 ga 197536 ?-? 4.378 7.364 1.64e+07 ga 368242 ?-? 4.328 7.100 2.92e+06 ga 113848 ?-? 4.112 7.616 5.12e+06 ga 274818 ?-? 4.151 7.745 2.58e+07 ga 575724 ?-? 4.009 7.742 1.42e+07 ga 302937 ?-? 3.756 7.870 3.91e+06 ga 120528 ?-? 3.754 7.744 1.30e+07 ga 389466 ?-? 7.741 3.920 1.44e+07 ga 778344 ?-? 7.744 3.888 4.03e+07 ga 876923 ?-? 7.743 3.833 9.21e+06 ga 247160 ?-? 3.833 7.994 7.86e+06 ga 208762 ?-? 3.777 7.996 8.43e+06 ga 188686 ?-? 3.755 8.033 1.35e+07 ga 363407 ?-? 3.929 7.979 4.05e+06 ga 128007 ?-? 3.980 8.042 2.99e+07 ga 1240598 ?-? 8.128 3.948 3.25e+07 ga 996509 ?-? 8.128 3.898 2.56e+07 ga 1000208 ?-? 8.121 3.873 1.49e+07 ga 483948 ?-? 8.089 3.946 1.82e+07 ga 833421 ?-? 8.089 3.898 3.43e+07 ga 851781 ?-? 8.080 3.871 1.03e+07 ga 668490 ?-? 3.917 8.268 2.03e+07 ga 670612 ?-? 3.890 8.212 2.81e+07 ga 791986 ?-? 4.067 8.171 3.24e+07 ga 1070365 ?-? 4.063 8.136 2.97e+07 ga 971085 ?-? 4.065 8.090 1.32e+07 ga 223941 ?-? 4.084 8.030 2.32e+07 ga 670956 ?-? 4.123 7.983 3.64e+07 ga 807077 ?-? 4.164 7.993 1.99e+07 ga 428931 ?-? 4.167 8.042 1.38e+07 ga 515069 ?-? 4.171 8.135 3.98e+07 ga 1426699 ?-? 4.169 8.091 2.76e+07 ga 647476 ?-? 4.151 8.268 3.01e+07 ga 995839 ?-? 4.085 8.294 2.61e+07 ga 1096338 ?-? 4.154 8.209 8.04e+06 ga 140680 ?-? 3.916 8.362 2.28e+07 ga 525061 ?-? 3.867 8.294 7.09e+06 ga 209131 ?-? 3.756 8.289 7.53e+06 ga 181795 ?-? 3.841 8.363 6.09e+07 ga 1336887 ?-? 3.832 8.423 3.06e+07 ga 1080684 ?-? 3.777 8.423 2.72e+07 ga 1074205 ?-? 3.920 8.447 2.25e+07 ga 868429 ?-? 4.015 8.422 2.11e+07 ga 490149 ?-? 4.010 8.363 4.50e+07 ga 1094507 ?-? 4.109 8.422 1.88e+07 ga 533025 ?-? 4.168 8.424 3.17e+07 ga 1469710 ?-? 4.169 8.395 5.34e+07 ga 2425563 ?-? 4.252 8.396 1.21e+07 ga 418552 ?-? 4.326 8.424 1.07e+07 ga 323130 ?-? 4.277 8.255 4.35e+07 ga 1374512 ?-? 4.254 8.283 2.18e+07 ga 868377 ?-? 4.255 8.172 2.11e+07 ga 815835 ?-? 4.255 8.134 1.23e+07 ga 205571 ?-? 4.278 8.089 2.71e+07 ga 811833 ?-? 4.325 8.122 3.64e+07 ga 1268374 ?-? 4.380 7.979 2.24e+07 ga 943270 ?-? 4.427 8.076 3.05e+07 ga 1365747 ?-? 4.429 8.031 4.73e+06 ga 139253 ?-? 4.429 8.295 1.09e+07 ga 380806 ?-? 4.377 8.268 1.13e+07 ga 314146 ?-? 4.452 8.212 3.04e+07 ga 1009712 ?-? 4.450 8.363 2.36e+07 ga 747187 ?-? 4.454 8.446 7.34e+06 ga 191455 ?-? 4.576 8.424 2.17e+07 ga 723705 ?-? 4.557 8.395 5.49e+06 ga 178594 ?-? 4.576 8.253 2.10e+07 ga 944229 ?-? 4.558 8.283 1.73e+07 ga 602216 ?-? 4.572 8.122 6.55e+07 ga 2186424 ?-? 4.557 8.030 2.81e+07 ga 1090697 ?-? 4.519 7.982 4.59e+06 ga 176537 ?-? 4.564 8.167 9.13e+06 ga 169116 ?-? 3.929 8.597 4.22e+06 ga 182792 ?-? 3.869 8.829 1.56e+07 ga 421335 ?-? 8.598 4.131 2.71e+07 ga 803765 ?-? 8.596 4.089 6.79e+06 ga 251902 ?-? 3.929 9.028 9.01e+06 ga 453346 ?-? 3.930 9.304 1.29e+07 ga 519073 ?-? 4.144 9.303 5.83e+07 ga 2227443 ?-? 4.096 9.302 1.21e+07 ga 347448 ?-? 4.095 9.029 2.14e+07 ga 954897 ?-? 4.350 8.828 4.72e+07 ga 1452073 ?-? 4.326 8.768 4.25e+07 ga 1543369 ?-? 4.518 9.028 1.98e+07 ga 980713 ?-? 4.520 8.597 1.50e+07 ga 664549 ?-? 4.696 8.595 3.74e+06 ga 172278 ?-? 4.574 8.769 2.93e+07 ga 773213 ?-? 4.696 9.028 5.00e+07 ga 2446629 ?-? 4.697 9.302 1.41e+07 ga 604509 ?-? 3.621 8.766 1.10e+07 ga 185256 ?-? 3.620 8.423 1.49e+07 ga 368954 ?-? 3.605 8.293 2.05e+07 ga 511162 ?-? 3.454 8.076 2.26e+07 ga 859362 ?-? 3.606 7.744 1.47e+07 ga 467007 ?-? 4.557 7.868 3.90e+06 ga 140090 ?-? 4.572 7.743 1.68e+07 ga 451505 ?-? 4.445 7.744 1.69e+07 ga 321752 ?-? 4.646 7.614 3.24e+06 ga 179404 ?-? 4.649 7.566 1.46e+07 ga 359649 ?-? 4.654 7.508 8.54e+06 ga 184357 ?-? 4.577 7.492 1.19e+07 ga 619431 ?-? 4.427 7.502 7.99e+06 ga 484637 ?-? 4.377 7.568 1.35e+07 ga 245640 ?-? 4.378 7.743 7.99e+06 ga 220385 ?-? 4.350 7.498 5.49e+06 ga 148720 ?-? 4.452 7.367 1.87e+07 ga 353264 ?-? 4.426 7.411 1.10e+07 ga 423563 ?-? 4.524 7.294 4.80e+06 ga 183174 ?-? 4.519 7.359 4.58e+06 ga 157827 ?-? 4.582 7.342 4.93e+06 ga 180472 ?-? 4.577 7.240 2.84e+07 ga 690736 ?-? 4.519 7.104 2.36e+07 ga 567052 ?-? 4.454 7.105 3.24e+07 ga 893319 ?-? 4.452 6.919 5.23e+07 ga 1226963 ?-? 3.979 6.662 1.58e+07 ga 609379 ?-? 3.870 6.660 4.15e+06 ga 140687 ?-? 6.524 3.752 6.48e+06 ga 109706 ?-? 3.024 6.576 4.86e+06 ga 109770 ?-? 1.613 7.745 6.82e+06 ga 177764 ?-? 1.730 7.745 4.84e+07 ga 759754 ?-? 1.951 7.745 5.31e+07 ga 1439852 ?-? 2.076 7.745 3.14e+07 ga 810663 ?-? 1.438 7.744 3.80e+07 ga 849695 ?-? 1.391 7.744 1.15e+07 ga 420501 ?-? 1.285 7.744 2.29e+07 ga 439410 ?-? 1.817 7.567 1.97e+07 ga 446078 ?-? 2.061 7.501 5.28e+06 ga 183005 ?-? 1.955 7.361 2.79e+07 ga 880419 ?-? 2.069 7.360 5.05e+06 ga 156397 ?-? 1.611 7.361 7.36e+06 ga 269654 ?-? 1.614 7.293 8.79e+06 ga 269157 ?-? 1.712 7.294 1.06e+07 ga 245901 ?-? 1.655 7.502 1.02e+07 ga 286491 ?-? 1.609 7.567 2.53e+07 ga 475662 ?-? 2.077 7.585 2.71e+06 ga 108521 ?-? 2.076 7.097 6.83e+06 ga 213285 ?-? 1.953 6.976 6.89e+06 ga 240463 ?-? 1.899 6.976 6.23e+06 ga 148795 ?-? 1.950 7.092 3.84e+07 ga 962457 ?-? 1.889 7.093 3.11e+07 ga 621128 ?-? 1.805 7.092 2.07e+07 ga 397977 ?-? 1.753 7.096 3.03e+07 ga 714886 ?-? 1.810 6.972 6.42e+06 ga 135007 ?-? 1.754 6.973 9.72e+06 ga 222186 ?-? 1.747 6.882 1.17e+07 ga 223442 ?-? 1.733 6.917 1.96e+07 ga 339018 ?-? 1.612 7.095 2.13e+07 ga 614090 ?-? 1.604 7.033 2.86e+06 ga 111278 ?-? 1.613 6.975 7.01e+06 ga 200450 ?-? 1.614 6.917 1.14e+07 ga 242630 ?-? 1.614 6.883 5.79e+06 ga 142474 ?-? 1.359 7.295 1.79e+07 ga 437792 ?-? 1.420 7.241 1.61e+07 ga 370482 ?-? 1.415 7.363 1.67e+06 ga 175976 ?-? 1.419 7.346 9.00e+06 ga 176745 ?-? 1.415 7.615 4.60e+06 ga 138642 ?-? 1.424 7.566 7.89e+06 ga 96288 ?-? 1.420 7.500 1.70e+07 ga 390416 ?-? 1.427 7.414 6.64e+06 ga 116964 ?-? 1.272 7.361 8.32e+06 ga 196394 ?-? 1.229 7.501 1.94e+07 ga 620424 ?-? 1.416 7.096 2.19e+07 ga 446790 ?-? 1.325 7.097 1.40e+07 ga 258901 ?-? 1.412 6.970 2.02e+07 ga 383024 ?-? 1.341 6.972 1.49e+07 ga 291025 ?-? 1.280 6.972 1.31e+07 ga 316217 ?-? 1.415 6.922 1.25e+07 ga 145516 ?-? 1.318 6.916 1.17e+07 ga 148596 ?-? 0.991 7.568 9.87e+06 ga 160668 ?-? 0.936 7.585 4.74e+06 ga 271684 ?-? 0.894 7.586 3.93e+06 ga 225838 ?-? 0.898 7.501 3.27e+06 ga 111390 ?-? 0.831 7.498 3.10e+06 ga 104049 ?-? 0.768 7.501 4.41e+06 ga 146982 ?-? 0.761 7.567 6.92e+06 ga 164822 ?-? 0.890 7.744 6.10e+06 ga 166959 ?-? 0.999 7.745 3.44e+06 ga 95614 ?-? 0.948 7.744 1.47e+06 ga 97078 ?-? 0.830 7.744 2.72e+06 ga 94577 ?-? 0.682 7.744 8.56e+06 ga 190772 ?-? 0.775 7.745 3.45e+07 ga 880194 ?-? 0.603 7.567 5.90e+06 ga 148274 ?-? 0.605 7.743 3.94e+06 ga 123492 ?-? 0.682 7.500 3.09e+06 ga 114157 ?-? 0.675 7.413 8.76e+06 ga 121902 ?-? 0.830 7.410 3.02e+06 ga 111034 ?-? 0.898 7.358 6.56e+06 ga 182746 ?-? 0.293 7.096 4.26e+06 ga 129980 ?-? 0.297 6.919 8.93e+06 ga 179259 ?-? 0.604 7.092 7.64e+06 ga 246195 ?-? 0.602 6.973 1.78e+07 ga 539143 ?-? 0.776 7.102 2.13e+07 ga 472347 ?-? 0.799 6.945 1.01e+07 ga 184843 ?-? 0.786 6.883 7.39e+06 ga 161506 ?-? 0.777 6.916 7.13e+06 ga 191113 ?-? 0.778 6.972 8.59e+06 ga 161857 ?-? 0.957 7.094 8.43e+06 ga 257804 ?-? 0.895 7.094 3.45e+07 ga 1147303 ?-? 0.937 7.034 3.11e+06 ga 136351 ?-? 0.893 7.033 5.35e+06 ga 273084 ?-? 0.957 6.973 8.76e+06 ga 231611 ?-? 0.957 6.918 7.82e+06 ga 216374 ?-? 0.956 6.884 2.07e+06 ga 93691 ?-? 0.899 6.918 1.87e+07 ga 376545 ?-? 0.900 6.877 9.27e+06 ga 315378 ?-? 0.894 6.973 2.66e+07 ga 865770 ?-? 0.893 6.663 3.97e+06 ga 173908 ?-? 1.417 6.663 3.32e+06 ga 143276 ?-? 1.954 6.661 1.38e+07 ga 308248 ?-? 1.227 10.536 8.78e+06 ga 292082 ?-? 1.654 10.536 5.46e+06 ga 222749 ?-? 2.055 10.536 5.11e+06 ga 224300 ?-? 2.327 10.536 8.46e+06 ga 351665 ?-? 7.239 10.536 3.14e+06 ga 151058 ?-? 7.501 10.536 6.90e+07 ga 3840624 ?-? 8.080 10.535 2.69e+06 ga 112173 ?-? 7.983 9.304 3.35e+06 ga 129668 ?-? 0.297 3.890 2.58e+07 ga 602629 ?-? 0.603 4.015 2.16e+07 ga 421200 ?-? 0.603 4.374 7.75e+06 ga 181131 ?-? 0.761 4.378 5.74e+07 ga 1176602 ?-? 0.775 4.450 7.80e+06 ga 200304 ?-? 0.771 4.278 3.55e+07 ga 1025315 ?-? 0.776 3.891 4.54e+07 ga 1434012 ?-? 0.761 3.804 1.95e+07 ga 455130 ?-? 0.832 3.756 1.82e+07 ga 328993 ?-? 0.675 3.754 3.02e+07 ga 417688 ?-? 0.680 3.801 5.19e+06 ga 111239 ?-? 0.936 3.870 2.90e+07 ga 978614 ?-? 0.894 3.871 1.99e+07 ga 641470 ?-? 0.993 3.803 1.55e+07 ga 240662 ?-? 0.885 4.023 5.76e+06 ga 154281 ?-? 0.888 4.001 2.67e+06 ga 141351 ?-? 0.799 4.064 8.23e+06 ga 217763 ?-? 0.783 4.155 5.76e+06 ga 159359 ?-? 0.902 4.145 4.27e+07 ga 1433993 ?-? 0.890 4.251 1.82e+07 ga 398674 ?-? 0.958 4.254 5.21e+07 ga 1507603 ?-? 0.990 4.380 2.03e+07 ga 331971 ?-? 0.602 3.608 6.19e+06 ga 138888 ?-? 0.604 3.758 5.47e+06 ga 115349 ?-? 0.992 3.216 1.87e+07 ga 228053 ?-? 0.882 3.219 5.79e+06 ga 118999 ?-? 0.760 3.213 1.47e+07 ga 330860 ?-? 0.667 3.217 8.41e+06 ga 99810 ?-? 0.604 3.214 6.60e+06 ga 108733 ?-? 0.954 2.160 5.87e+06 ga 133773 ?-? 0.942 2.072 9.56e+06 ga 170004 ?-? 0.989 1.952 1.68e+07 ga 205950 ?-? 0.940 1.954 9.05e+06 ga 262331 ?-? 0.956 1.890 1.86e+07 ga 372743 ?-? 0.894 1.896 4.07e+07 ga 638550 ?-? 0.608 1.958 6.67e+06 ga 179678 ?-? 0.597 1.943 4.58e+06 ga 185716 ?-? 0.602 1.814 3.87e+07 ga 773718 ?-? 0.603 1.612 2.53e+07 ga 757251 ?-? 0.613 1.738 1.07e+07 ga 346604 ?-? 0.762 1.808 4.75e+07 ga 1101567 ?-? 0.778 1.725 3.37e+07 ga 883260 ?-? 0.765 1.613 1.90e+07 ga 497561 ?-? 0.902 1.737 1.01e+08 ga 2460242 ?-? 0.896 1.687 7.65e+07 ga 1669851 ?-? 0.939 1.689 4.74e+07 ga 1364830 ?-? 0.898 1.619 5.96e+07 ga 1273317 ?-? 0.996 1.612 5.06e+07 ga 1357235 ?-? 0.951 1.612 8.34e+07 ga 1251607 ?-? 0.810 1.421 3.14e+07 ga 1922453 ?-? 0.779 1.421 1.69e+08 ga 2312149 ?-? 0.677 1.392 7.01e+07 ga 835236 ?-? 0.610 1.413 2.74e+07 ga 398492 ?-? 0.604 1.286 1.49e+07 ga 311235 ?-? 0.596 1.315 5.97e+06 ga 270716 ?-? 0.668 1.312 5.71e+06 ga 180336 ?-? 0.774 1.315 8.89e+06 ga 335815 ?-? 0.774 1.283 1.06e+07 ga 201152 ?-? 0.826 1.311 6.59e+06 ga 227274 ?-? 0.823 1.281 5.82e+06 ga 138733 ?-? 0.886 1.288 5.32e+07 ga 1401894 ?-? 0.886 1.351 4.89e+07 ga 1329106 ?-? 0.885 1.407 5.57e+07 ga 839449 ?-? 0.947 1.408 1.83e+07 ga 335745 ?-? 0.952 1.316 1.15e+07 ga 337461 ?-? 0.299 1.727 2.78e+07 ga 412125 ?-? 0.777 0.299 3.49e+07 ga 752512 ?-? 1.002 0.606 1.90e+07 ga 504063 ?-? 0.965 0.604 1.69e+07 ga 496948 ?-? 0.892 0.605 5.73e+07 ga 1528724 ?-? 0.763 0.603 9.11e+07 ga 2243655 ?-? 0.829 0.676 9.28e+07 ga 1227692 ?-? 1.009 0.760 1.87e+07 ga 891223 ?-? 0.967 0.760 3.80e+07 ga 964106 ?-? 0.892 0.762 1.04e+08 ga 2115993 ?-? 0.892 0.796 6.92e+07 ga 2022979 ?-? 0.893 1.948 1.44e+07 ga 326801 ?-? 0.982 1.817 1.94e+07 ga 233070 ?-? 0.954 1.741 2.58e+07 ga 437440 ?-? 0.957 1.780 2.05e+07 ga 449479 ?-? 0.996 1.331 6.45e+06 ga 246426 ?-? 0.604 1.346 1.37e+07 ga 276198 ?-? 1.227 1.659 2.80e+07 ga 385657 ?-? 1.227 2.327 1.01e+08 ga 2026879 ?-? 1.282 2.066 4.19e+06 ga 238504 ?-? 1.235 2.065 2.65e+07 ga 322591 ?-? 1.659 2.324 2.35e+07 ga 335304 ?-? 1.721 2.425 1.11e+07 ga 275739 ?-? 1.724 2.397 7.10e+06 ga 186259 ?-? 1.437 2.425 3.47e+06 ga 191285 ?-? 1.439 2.399 4.94e+06 ga 140922 ?-? 1.432 2.333 8.38e+06 ga 184273 ?-? 1.282 1.949 9.17e+07 ga 1126151 ?-? 1.316 1.517 1.38e+08 ga 1948244 ?-? 1.288 1.442 2.51e+08 ga 3104426 ?-? 1.403 1.631 1.25e+08 ga 1749496 ?-? 1.367 1.624 1.45e+07 ga 1417230 ?-? 1.428 1.700 6.12e+07 ga 1244466 ?-? 1.427 1.517 3.53e+08 ga 5080142 ?-? 1.530 1.699 1.43e+08 ga 2454606 ?-? 1.399 1.759 1.49e+08 ga 1860883 ?-? 1.396 1.808 1.15e+08 ga 1600928 ?-? 1.331 1.741 2.75e+07 ga 610685 ?-? 1.298 1.760 6.75e+07 ga 824742 ?-? 1.321 1.842 4.78e+07 ga 588651 ?-? 1.400 1.868 9.43e+07 ga 1267203 ?-? 1.415 1.936 7.18e+07 ga 1149983 ?-? 1.532 1.982 3.30e+07 ga 403796 ?-? 1.529 1.933 2.48e+07 ga 375227 ?-? 1.520 1.842 3.53e+07 ga 478614 ?-? 1.615 1.892 1.03e+08 ga 2081442 ?-? 1.611 1.950 5.24e+07 ga 639093 ?-? 1.654 2.057 1.13e+08 ga 2032607 ?-? 1.757 1.927 2.07e+08 ga 3514394 ?-? 1.751 1.835 4.38e+08 ga 6090755 ?-? 1.966 2.037 4.81e+08 ga 5967783 ?-? 2.078 2.183 2.12e+08 ga 2915415 ?-? 2.048 2.331 9.17e+07 ga 1675961 ?-? 1.971 2.337 4.59e+07 ga 1344426 ?-? 2.080 2.433 3.94e+07 ga 705947 ?-? 2.080 2.511 2.46e+07 ga 646817 ?-? 2.192 2.508 2.34e+07 ga 550270 ?-? 2.161 2.447 5.54e+07 ga 1147970 ?-? 2.349 2.449 2.30e+08 ga 4288580 ?-? 2.427 2.510 3.15e+08 ga 5222245 ?-? 2.521 2.576 2.26e+08 ga 3901610 ?-? 2.583 2.777 3.03e+07 ga 474553 ?-? 2.525 2.779 2.70e+07 ga 413267 ?-? 2.623 2.963 1.07e+07 ga 244599 ?-? 2.576 2.943 2.79e+07 ga 599625 ?-? 2.525 2.944 3.06e+07 ga 607035 ?-? 2.660 2.829 2.38e+08 ga 6299589 ?-? 2.776 2.944 1.73e+08 ga 3511902 ?-? 2.880 3.091 1.07e+08 ga 2662407 ?-? 2.952 3.180 1.94e+08 ga 5580856 ?-? 3.212 3.804 1.25e+08 ga 2629745 ?-? 2.887 3.755 3.64e+07 ga 508780 ?-? 2.882 4.012 2.37e+07 ga 466854 ?-? 3.094 4.015 1.94e+07 ga 292589 ?-? 2.839 4.110 8.37e+06 ga 202581 ?-? 2.661 4.109 1.75e+07 ga 416385 ?-? 2.338 4.168 2.10e+07 ga 400865 ?-? 2.336 4.129 3.26e+07 ga 942559 ?-? 2.461 4.170 1.53e+07 ga 396391 ?-? 2.510 4.081 2.03e+07 ga 335627 ?-? 2.427 4.083 3.07e+07 ga 535435 ?-? 2.327 3.801 7.82e+06 ga 171453 ?-? 3.247 3.452 1.54e+08 ga 1 ?-? 2.892 3.229 1.59e+08 ga 1 ?-? 2.665 2.852 2.96e+07 ga 2667114 ?-? 2.621 2.416 1.97e+08 ga 1 ?-? 2.158 2.333 1.04e+08 ga 1 ?-? 1.608 1.687 5.17e+08 ga 6894540 ?-? 1.727 2.604 1.10e+07 ga 161468 ?-? 1.713 2.624 2.44e+06 ga 1 ?-? 3.871 4.352 6.87e+06 ga 187939 ?-? 3.803 4.375 6.96e+07 ga 1281612 ?-? 3.833 4.169 5.63e+07 ga 1383711 ?-? 3.776 4.169 4.29e+07 ga 1492192 ?-? 3.778 3.830 3.73e+08 ga 9529528 ?-? 3.846 3.998 1.88e+08 ga 4459716 ?-? 3.928 4.088 1.58e+08 ga 6528635 ?-? 4.068 4.253 1.24e+07 ga 154177 ?-? 4.326 4.574 1.32e+07 ga 498651 ?-? 4.175 4.317 1.66e+07 ga 267485 ?-? 4.698 4.088 3.19e+07 ga 1284064 ?-? 4.697 3.935 3.16e+07 ga 1346256 ?-? 3.246 4.427 6.04e+07 ga 1534974 ?-? 3.214 4.375 4.47e+07 ga 718435 ?-? 3.455 4.426 4.72e+07 ga 1461251 ?-? 3.844 4.024 7.09e+07 ga 2148493 ?-? 2.840 4.650 7.95e+06 ga 195386 ?-? 2.893 4.558 1.97e+07 ga 517955 ?-? 2.951 4.575 1.09e+07 ga 408805 ?-? 2.955 4.452 1.66e+07 ga 362062 ?-? 2.895 4.451 3.42e+07 ga 541225 ?-? 2.950 4.326 8.18e+06 ga 293197 ?-? 2.771 4.326 4.85e+06 ga 171998 ?-? 2.777 4.453 1.66e+07 ga 271601 ?-? 2.663 4.657 4.86e+06 ga 168351 ?-? 4.520 2.709 2.95e+07 ga 854588 ?-? 4.515 2.768 9.49e+06 ga 900593 ?-? 4.516 2.744 4.04e+07 ga 1603228 ?-? 2.582 4.453 1.81e+07 ga 295101 ?-? 2.524 4.456 1.59e+07 ga 270961 ?-? 2.516 4.425 5.56e+06 ga 218053 ?-? 2.622 4.387 1.48e+07 ga 435142 ?-? 2.412 4.385 2.86e+07 ga 728153 ?-? 2.326 4.353 5.36e+07 ga 1410275 ?-? 2.192 4.427 1.18e+07 ga 351599 ?-? 2.076 4.427 6.19e+06 ga 256412 ?-? 2.054 4.354 1.58e+07 ga 370617 ?-? 2.157 4.253 2.53e+07 ga 528251 ?-? 1.930 4.567 1.92e+07 ga 265653 ?-? 1.756 4.571 1.02e+07 ga 233418 ?-? 1.734 4.465 1.64e+06 ga 138495 ?-? 1.722 4.444 1.04e+07 ga 148574 ?-? 1.815 4.378 1.24e+07 ga 255177 ?-? 1.844 4.317 3.63e+07 ga 830778 ?-? 1.747 4.321 3.84e+07 ga 559305 ?-? 1.756 4.254 2.81e+07 ga 419867 ?-? 1.892 4.251 2.74e+07 ga 704878 ?-? 1.684 4.352 1.31e+07 ga 314813 ?-? 1.611 4.378 1.88e+07 ga 353589 ?-? 1.612 4.322 3.65e+07 ga 622127 ?-? 1.613 4.253 3.84e+07 ga 877461 ?-? 1.527 4.316 2.72e+07 ga 406834 ?-? 1.437 4.378 3.70e+07 ga 837609 ?-? 1.424 4.278 5.71e+07 ga 1239124 ?-? 1.531 4.169 2.39e+07 ga 434933 ?-? 1.640 4.131 8.65e+06 ga 161870 ?-? 4.153 1.711 3.77e+07 ga 483333 ?-? 4.142 1.770 3.74e+07 ga 753197 ?-? 4.138 1.734 6.86e+06 ga 494495 ?-? 4.069 1.807 1.67e+07 ga 379855 ?-? 4.070 1.757 3.72e+07 ga 506778 ?-? 4.064 1.871 4.68e+07 ga 746956 ?-? 4.064 1.830 1.43e+06 ga 361806 ?-? 4.019 1.814 2.69e+07 ga 357639 ?-? 4.071 1.949 3.18e+07 ga 565837 ?-? 4.129 1.973 3.58e+07 ga 776647 ?-? 4.170 1.974 4.11e+07 ga 722537 ?-? 4.168 1.934 4.06e+07 ga 789791 ?-? 4.132 2.033 3.79e+07 ga 694118 ?-? 4.081 2.084 3.80e+07 ga 871684 ?-? 2.156 4.164 6.03e+07 ga 1508306 ?-? 2.187 4.082 4.12e+07 ga 623839 ?-? 1.953 3.870 2.15e+07 ga 530776 ?-? 2.075 3.870 2.89e+07 ga 538233 ?-? 2.054 3.804 3.96e+07 ga 768167 ?-? 1.802 3.918 6.80e+07 ga 1313572 ?-? 1.692 3.870 6.64e+07 ga 1497805 ?-? 1.639 3.916 1.22e+07 ga 267391 ?-? 1.602 3.869 1.79e+07 ga 329934 ?-? 1.654 3.804 2.85e+07 ga 577103 ?-? 4.572 1.405 1.31e+07 ga 391054 ?-? 4.454 1.314 4.93e+06 ga 198635 ?-? 1.318 4.579 2.20e+07 ga 442790 ?-? 1.318 4.326 5.54e+07 ga 2072969 ?-? 1.227 4.353 2.23e+07 ga 511731 ?-? 1.434 4.160 1.44e+08 ga 3012508 ?-? 1.404 4.110 9.72e+07 ga 2397593 ?-? 1.419 3.980 9.48e+07 ga 2275922 ?-? 1.354 3.918 2.35e+07 ga 429757 ?-? 1.431 3.897 2.17e+07 ga 341253 ?-? 1.401 3.920 4.08e+06 ga 405838 ?-? 1.402 4.064 6.75e+07 ga 971409 ?-? 1.434 3.757 1.24e+07 ga 425828 ?-? 1.393 3.756 3.46e+07 ga 574796 ?-? 1.417 3.828 1.14e+07 ga 260394 ?-? 1.232 3.805 9.31e+06 ga 159757 ?-? 2.077 3.607 1.75e+07 ga 249784 ?-? 1.952 3.606 3.33e+07 ga 614024 ?-? 2.056 3.212 1.58e+07 ga 306085 ?-? 1.946 2.952 2.13e+07 ga 317127 ?-? 1.849 2.930 3.42e+06 ga 264119 ?-? 1.828 2.947 1.70e+07 ga 345500 ?-? 1.775 2.948 3.03e+07 ga 554007 ?-? 1.717 3.026 2.15e+07 ga 546302 ?-? 1.717 2.933 3.54e+07 ga 857036 ?-? 1.752 2.898 2.62e+07 ga 986416 ?-? 1.609 3.026 2.41e+07 ga 439436 ?-? 1.639 2.946 5.42e+07 ga 1164485 ?-? 1.612 2.917 2.70e+07 ga 638299 ?-? 1.653 3.215 2.46e+07 ga 384520 ?-? 1.528 2.920 5.44e+07 ga 673593 ?-? 1.359 3.027 7.24e+07 ga 1167851 ?-? 1.393 2.941 4.06e+07 ga 652608 ?-? 1.431 2.768 3.41e+07 ga 607803 ?-? 1.428 2.828 3.02e+07 ga 652459 ?-? 1.415 2.893 1.61e+07 ga 261161 ?-? 1.311 2.914 2.22e+07 ga 404883 ?-? 1.416 3.090 1.26e+07 ga 164737 ?-? 1.441 3.216 1.47e+07 ga 247568 ?-? 1.392 3.210 1.49e+07 ga 205780 ?-? 1.229 3.214 8.35e+06 ga 166342 ?-? 1.282 3.228 9.90e+06 ga 1 ?-? 1.614 3.609 1.36e+07 ga 176379 ?-? 0.937 2.513 7.96e+06 ga 183319 ?-? 0.904 2.425 5.20e+06 ga 256536 ?-? 0.940 2.434 9.28e+06 ga 183636 ?-? 6.566 6.901 3.86e+07 ga 717029 ?-? 6.558 7.294 1.96e+07 ga 369994 ?-? 6.661 7.361 1.34e+08 ga 6343489 ?-? 6.533 7.744 1.14e+07 ga 278565 ?-? 6.910 7.294 2.13e+07 ga 379331 ?-? 6.885 7.100 1.41e+08 ga 3181466 ?-? 6.973 7.088 2.28e+08 ga 7579461 ?-? 7.003 7.227 1.64e+07 ga 327309 ?-? 7.100 7.232 1.77e+08 ga 5531328 ?-? 7.102 7.409 9.00e+07 ga 2701678 ?-? 7.104 7.370 1.45e+07 ga 413296 ?-? 6.922 7.256 6.49e+06 ga 350242 ?-? 6.885 7.231 3.79e+06 ga 196507 ?-? 6.938 7.615 1.80e+08 ga 10870100 ?-? 7.032 7.585 1.54e+08 ga 10914477 ?-? 7.096 7.744 9.77e+06 ga 170217 ?-? 6.940 7.491 4.92e+06 ga 160213 ?-? 7.028 7.490 4.55e+06 ga 189675 ?-? 7.101 7.499 1.34e+07 ga 563629 ?-? 7.228 7.493 2.21e+08 ga 10588335 ?-? 7.235 7.411 1.53e+07 ga 551743 ?-? 7.246 7.341 3.16e+08 ga 12432083 ?-? 7.291 7.340 3.34e+08 ga 10936362 ?-? 7.317 7.490 1.42e+07 ga 417774 ?-? 7.242 7.868 1.01e+08 ga 3936768 ?-? 7.414 7.868 6.07e+06 ga 250725 ?-? 7.365 7.981 3.60e+07 ga 991011 ?-? 7.501 8.076 2.64e+07 ga 1379796 ?-? 7.494 8.043 2.31e+07 ga 532007 ?-? 7.417 8.039 7.06e+06 ga 135414 ?-? 7.414 8.076 8.18e+06 ga 253062 ?-? 7.491 8.255 1.00e+07 ga 454446 ?-? 7.745 8.295 2.32e+07 ga 1019061 ?-? 7.745 8.269 2.50e+07 ga 822689 ?-? 7.744 8.363 2.98e+07 ga 967401 ?-? 7.744 8.212 4.78e+07 ga 1310007 ?-? 7.743 8.123 1.27e+07 ga 290817 ?-? 7.740 8.078 5.60e+06 ga 196921 ?-? 7.365 8.446 6.28e+06 ga 189311 ?-? 7.240 8.256 8.86e+06 ga 301739 ?-? 7.089 8.288 6.52e+06 ga 174203 ?-? 7.090 8.171 6.02e+06 ga 186352 ?-? 6.971 8.423 7.56e+06 ga 302074 ?-? 6.918 8.366 4.38e+06 ga 141580 ?-? 6.918 8.212 1.40e+07 ga 494347 ?-? 6.973 8.043 8.42e+06 ga 394421 ?-? 7.104 7.980 4.14e+06 ga 177195 ?-? 7.100 7.868 7.81e+06 ga 252002 ?-? 7.020 7.710 6.04e+06 ga 254018 ?-? 7.980 8.597 2.54e+07 ga 1072884 ?-? 8.074 8.830 1.08e+07 ga 319182 ?-? 8.120 8.767 5.61e+06 ga 148856 ?-? 8.041 8.421 4.10e+07 ga 808653 ?-? 7.991 8.423 3.14e+07 ga 1289773 ?-? 8.135 8.395 3.05e+07 ga 1316246 ?-? 8.095 8.394 1.75e+07 ga 643875 ?-? 8.029 8.290 4.53e+07 ga 1462619 ?-? 8.089 8.256 2.74e+07 ga 813534 ?-? 7.869 8.030 1.29e+07 ga 227781 ?-? 7.748 7.861 1.49e+07 ga 224293 ?-? 8.174 8.283 5.16e+07 ga 976614 ?-? 8.210 8.363 2.97e+07 ga 1040493 ?-? 8.268 8.446 1.81e+07 ga 550358 ?-? 8.422 8.769 1.52e+07 ga 517536 ?-? 8.596 9.029 1.97e+07 ga 792522 ?-? 9.305 9.029 4.28e+06 ga 174843 ?-? 7.104 7.337 2.32e+07 ga 371529 ?-? 0.299 8.212 8.28e+06 ga 182101 ; 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 . . 31275 1 2 . . H 1 H . 'not observed' 12.02 ppm . . . 4.67 . . 31275 1 stop_ save_