data_31271 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31271 _Entry.Title ; Backbone Modification in the Villin Headpiece Miniprotein: HP35 with ACPC at Position 28 ; _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. . . . 31271 2 R. David R. M. . . 31271 3 D. Amin D. M. . . 31271 4 S. Osborne S. W.J. . . 31271 5 W. Horne W. S. . . 31271 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'STRUCTURAL PROTEIN' . 31271 'heterogeneous backbone' . 31271 miniprotein . 31271 proteomimetic . 31271 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31271 spectral_peak_list 1 31271 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 263 31271 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 . 31271 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9YM0 'BMRB Entry Tracking System' 31271 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31271 _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. . . . 31271 1 2 R. David R. M. . . 31271 1 3 D. Amin D. M. . . 31271 1 4 S. Osborne S. W.J. . . 31271 1 5 W. Horne W. S. . . 31271 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31271 _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 . . . . . . 31271 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31271 _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 ; LSDEDFKAVFGXTRSAFANL PLWKQQNXKKEKGLFX ; _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 4042.660 _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 . 31271 1 2 . SER . 31271 1 3 . ASP . 31271 1 4 . GLU . 31271 1 5 . ASP . 31271 1 6 . PHE . 31271 1 7 . LYS . 31271 1 8 . ALA . 31271 1 9 . VAL . 31271 1 10 . PHE . 31271 1 11 . GLY . 31271 1 12 . NLE . 31271 1 13 . THR . 31271 1 14 . ARG . 31271 1 15 . SER . 31271 1 16 . ALA . 31271 1 17 . PHE . 31271 1 18 . ALA . 31271 1 19 . ASN . 31271 1 20 . LEU . 31271 1 21 . PRO . 31271 1 22 . LEU . 31271 1 23 . TRP . 31271 1 24 . LYS . 31271 1 25 . GLN . 31271 1 26 . GLN . 31271 1 27 . ASN . 31271 1 28 . XCP . 31271 1 29 . LYS . 31271 1 30 . LYS . 31271 1 31 . GLU . 31271 1 32 . LYS . 31271 1 33 . GLY . 31271 1 34 . LEU . 31271 1 35 . PHE . 31271 1 36 . NH2 . 31271 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 31271 1 . SER 2 2 31271 1 . ASP 3 3 31271 1 . GLU 4 4 31271 1 . ASP 5 5 31271 1 . PHE 6 6 31271 1 . LYS 7 7 31271 1 . ALA 8 8 31271 1 . VAL 9 9 31271 1 . PHE 10 10 31271 1 . GLY 11 11 31271 1 . NLE 12 12 31271 1 . THR 13 13 31271 1 . ARG 14 14 31271 1 . SER 15 15 31271 1 . ALA 16 16 31271 1 . PHE 17 17 31271 1 . ALA 18 18 31271 1 . ASN 19 19 31271 1 . LEU 20 20 31271 1 . PRO 21 21 31271 1 . LEU 22 22 31271 1 . TRP 23 23 31271 1 . LYS 24 24 31271 1 . GLN 25 25 31271 1 . GLN 26 26 31271 1 . ASN 27 27 31271 1 . XCP 28 28 31271 1 . LYS 29 29 31271 1 . LYS 30 30 31271 1 . GLU 31 31 31271 1 . LYS 32 32 31271 1 . GLY 33 33 31271 1 . LEU 34 34 31271 1 . PHE 35 35 31271 1 . NH2 36 36 31271 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 31271 _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 . . . . . . . . . . . . . 31271 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 31271 _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' . . . . . . . . . . . . . . . . 31271 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 31271 _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 31271 NH2 N SMILES ACDLabs 10.04 31271 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 31271 NH2 [NH2] SMILES CACTVS 3.341 31271 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 31271 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 31271 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31271 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 31271 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 . 31271 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 31271 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 31271 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 . 31271 NH2 2 . SING N HN2 N N 2 . 31271 NH2 stop_ save_ save_chem_comp_NLE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NLE _Chem_comp.Entry_ID 31271 _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 31271 NLE CCCC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31271 NLE CCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 31271 NLE CCCC[CH](N)C(O)=O SMILES CACTVS 3.341 31271 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 31271 NLE LRQKBLKVPFOOQJ-YFKPBYRVSA-N InChIKey InChI 1.03 31271 NLE O=C(O)C(N)CCCC SMILES ACDLabs 10.04 31271 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 31271 NLE L-norleucine 'SYSTEMATIC NAME' ACDLabs 10.04 31271 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 . 31271 NLE CA CA CA CA . C . . S 0 . . . 1 N N . . . . 15.812 . 40.611 . 17.285 . 0.763 0.319 0.492 2 . 31271 NLE C C C C . C . . N 0 . . . 1 N N . . . . 16.773 . 41.690 . 16.789 . 2.084 -0.218 0.003 3 . 31271 NLE O O O O . O . . N 0 . . . 1 N N . . . . 16.479 . 42.322 . 15.753 . 2.747 0.426 -0.776 4 . 31271 NLE OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 17.818 . 41.883 . 17.441 . 2.524 -1.411 0.433 5 . 31271 NLE CB CB CB CB . C . . N 0 . . . 1 N N . . . . 14.816 . 41.205 . 18.283 . -0.375 -0.340 -0.289 6 . 31271 NLE CG CG CG CG . C . . N 0 . . . 1 N N . . . . 13.697 . 40.254 . 18.678 . -1.718 0.110 0.290 7 . 31271 NLE CD CD CD CD . C . . N 0 . . . 1 N N . . . . 12.730 . 40.911 . 19.645 . -2.857 -0.549 -0.491 8 . 31271 NLE CE CE CE CE . C . . N 0 . . . 1 N N . . . . 11.636 . 39.956 . 20.071 . -4.200 -0.099 0.087 9 . 31271 NLE H H H 1HN . H . . N 0 . . . 1 N N . . . . 16.728 . 38.807 . 17.216 . 0.822 2.004 -0.689 10 . 31271 NLE HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N Y . . . . 17.429 . 39.863 . 18.245 . -0.129 2.166 0.666 11 . 31271 NLE HA HA HA HA . H . . N 0 . . . 1 N N . . . . 15.250 . 40.215 . 16.426 . 0.652 0.097 1.553 12 . 31271 NLE HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 18.329 . 42.568 . 17.026 . 3.377 -1.713 0.092 13 . 31271 NLE HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 15.369 . 41.477 . 19.194 . -0.315 -0.046 -1.337 14 . 31271 NLE HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 14.345 . 42.069 . 17.792 . -0.290 -1.424 -0.211 15 . 31271 NLE HG2 HG2 HG2 1HG . H . . N 0 . . . 1 N N . . . . 13.147 . 39.956 . 17.773 . -1.779 -0.184 1.338 16 . 31271 NLE HG3 HG3 HG3 2HG . H . . N 0 . . . 1 N N . . . . 14.143 . 39.379 . 19.173 . -1.803 1.194 0.211 17 . 31271 NLE HD2 HD2 HD2 1HD . H . . N 0 . . . 1 N N . . . . 13.286 . 41.234 . 20.538 . -2.796 -0.255 -1.539 18 . 31271 NLE HD3 HD3 HD3 2HD . H . . N 0 . . . 1 N N . . . . 12.263 . 41.768 . 19.138 . -2.772 -1.633 -0.413 19 . 31271 NLE HE1 HE1 HE1 1HE . H . . N 0 . . . 1 N N . . . . 11.747 . 39.724 . 21.141 . -4.284 0.985 0.009 20 . 31271 NLE HE2 HE2 HE2 2HE . H . . N 0 . . . 1 N N . . . . 10.655 . 40.422 . 19.897 . -5.011 -0.568 -0.469 21 . 31271 NLE HE3 HE3 HE3 3HE . H . . N 0 . . . 1 N N . . . . 11.711 . 39.028 . 19.485 . -4.260 -0.393 1.135 22 . 31271 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 . 31271 NLE 2 . SING N H N N 2 . 31271 NLE 3 . SING N HN2 N N 3 . 31271 NLE 4 . SING CA C N N 4 . 31271 NLE 5 . SING CA CB N N 5 . 31271 NLE 6 . SING CA HA N N 6 . 31271 NLE 7 . DOUB C O N N 7 . 31271 NLE 8 . SING C OXT N N 8 . 31271 NLE 9 . SING OXT HXT N N 9 . 31271 NLE 10 . SING CB CG N N 10 . 31271 NLE 11 . SING CB HB2 N N 11 . 31271 NLE 12 . SING CB HB3 N N 12 . 31271 NLE 13 . SING CG CD N N 13 . 31271 NLE 14 . SING CG HG2 N N 14 . 31271 NLE 15 . SING CG HG3 N N 15 . 31271 NLE 16 . SING CD CE N N 16 . 31271 NLE 17 . SING CD HD2 N N 17 . 31271 NLE 18 . SING CD HD3 N N 18 . 31271 NLE 19 . SING CE HE1 N N 19 . 31271 NLE 20 . SING CE HE2 N N 20 . 31271 NLE 21 . SING CE HE3 N N 21 . 31271 NLE stop_ save_ save_chem_comp_XCP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_XCP _Chem_comp.Entry_ID 31271 _Chem_comp.ID XCP _Chem_comp.Provenance PDB _Chem_comp.Name '(1S,2S)-2-aminocyclopentanecarboxylic acid' _Chem_comp.Type PEPTIDE-LIKE _Chem_comp.BMRB_code XCP _Chem_comp.PDB_code XCP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code X _Chem_comp.Three_letter_code XCP _Chem_comp.Number_atoms_all 20 _Chem_comp.Number_atoms_nh 9 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H11NO2/c7-5-3-1-2-4(5)6(8)9/h4-5H,1-3,7H2,(H,8,9)/t4-,5-/m0/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H11 N O2' _Chem_comp.Formula_weight 129.157 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 3C3H _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1CC(C(C1)N)C(=O)O SMILES 'OpenEye OEToolkits' 1.7.6 31271 XCP C1C[C@@H]([C@H](C1)N)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 31271 XCP InChI=1S/C6H11NO2/c7-5-3-1-2-4(5)6(8)9/h4-5H,1-3,7H2,(H,8,9)/t4-,5-/m0/s1 InChI InChI 1.03 31271 XCP JWYOAMOZLZXDER-WHFBIAKZSA-N InChIKey InChI 1.03 31271 XCP N[C@H]1CCC[C@@H]1C(O)=O SMILES_CANONICAL CACTVS 3.370 31271 XCP N[CH]1CCC[CH]1C(O)=O SMILES CACTVS 3.370 31271 XCP O=C(O)C1CCCC1N SMILES ACDLabs 12.01 31271 XCP stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(1S,2S)-2-aminocyclopentanecarboxylic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 31271 XCP '(1S,2S)-2-azanylcyclopentane-1-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 31271 XCP stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . 11.257 . -2.955 . -7.436 . -1.149 -1.907 0.687 1 . 31271 XCP CB CB CB CB . C . . S 0 . . . 1 N N . . . . 12.055 . -2.006 . -8.233 . -0.862 -0.785 -0.217 2 . 31271 XCP CG CG CG CG . C . . N 0 . . . 1 N N . . . . 12.162 . -0.600 . -7.637 . -2.148 0.011 -0.496 3 . 31271 XCP CD CD CD CD . C . . N 0 . . . 1 N N . . . . 13.419 . 0.010 . -8.264 . -1.898 1.445 0.014 4 . 31271 XCP CE CE CE CE . C . . N 0 . . . 1 N N . . . . 14.318 . -1.184 . -8.704 . -0.357 1.592 -0.005 5 . 31271 XCP CA CA CA CA . C . . S 0 . . . 1 N N . . . . 13.549 . -2.473 . -8.338 . 0.126 0.193 0.452 6 . 31271 XCP C C C C . C . . N 0 . . . 1 N N . . . . 13.812 . -3.594 . -9.349 . 1.531 -0.064 -0.029 7 . 31271 XCP O O O O . O . . N 0 . . . 1 N N . . . . 13.712 . -3.408 . -10.526 . 1.754 -0.985 -0.778 8 . 31271 XCP HN HN HN HN . H . . N 0 . . . 1 N N . . . . 11.239 . -3.843 . -7.895 . -1.812 -2.545 0.272 9 . 31271 XCP HB HB HB HB . H . . N 0 . . . 1 N N . . . . 11.640 . -1.933 . -9.249 . -0.443 -1.158 -1.152 10 . 31271 XCP HG HG HG HG . H . . N 0 . . . 1 N N . . . . 12.264 . -0.652 . -6.543 . -2.355 0.025 -1.566 11 . 31271 XCP HGA HGA HGA HGA . H . . N 0 . . . 1 N N . . . . 11.274 . -0.004 . -7.895 . -2.987 -0.435 0.040 12 . 31271 XCP HD HD HD HD . H . . N 0 . . . 1 N N . . . . 13.149 . 0.624 . -9.136 . -2.359 2.173 -0.653 13 . 31271 XCP HDA HDA HDA HDA . H . . N 0 . . . 1 N N . . . . 13.948 . 0.632 . -7.527 . -2.282 1.562 1.028 14 . 31271 XCP HE HE HE HE . H . . N 0 . . . 1 N N . . . . 14.498 . -1.144 . -9.788 . -0.002 1.812 -1.012 15 . 31271 XCP HEA HEA HEA HEA . H . . N 0 . . . 1 N N . . . . 15.280 . -1.152 . -8.171 . -0.033 2.361 0.696 16 . 31271 XCP HA HA HA HA . H . . N 0 . . . 1 N N . . . . 13.878 . -2.808 . -7.343 . 0.071 0.107 1.538 17 . 31271 XCP HNA HNA HNA HNA . H . . N 0 . . . 1 N Y . . . . 11.667 . -3.056 . -6.530 . -0.301 -2.386 0.949 18 . 31271 XCP OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 14.184 . -4.891 . -8.875 . 2.534 0.730 0.376 19 . 31271 XCP HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 14.311 . -5.474 . -9.614 . 3.418 0.526 0.041 20 . 31271 XCP stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN N N 1 . 31271 XCP 2 . SING N HNA N N 2 . 31271 XCP 3 . SING CB N N N 3 . 31271 XCP 4 . SING CB CG N N 4 . 31271 XCP 5 . SING CG HGA N N 5 . 31271 XCP 6 . SING CD CG N N 6 . 31271 XCP 7 . SING CD HD N N 7 . 31271 XCP 8 . SING CE CD N N 8 . 31271 XCP 9 . SING CE CA N N 9 . 31271 XCP 10 . SING CE HE N N 10 . 31271 XCP 11 . SING CA CB N N 11 . 31271 XCP 12 . SING CA HA N N 12 . 31271 XCP 13 . SING C CA N N 13 . 31271 XCP 14 . SING C OXT N N 14 . 31271 XCP 15 . DOUB O C N N 15 . 31271 XCP 16 . SING HB CB N N 16 . 31271 XCP 17 . SING HG CG N N 17 . 31271 XCP 18 . SING HDA CD N N 18 . 31271 XCP 19 . SING HEA CE N N 19 . 31271 XCP 20 . SING OXT HXT N N 20 . 31271 XCP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31271 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.91 mM Villin-1 headpiece: Met12Nle, Leu28ACPC, 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, Leu28ACPC' 'natural abundance' . . 1 $entity_1 . . 0.91 . . mM . . . . 31271 1 2 DSS 'natural abundance' . . . . . . 0.2 . . mM . . . . 31271 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 31271 _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 31271 1 pH 4.9 . pH 31271 1 pressure 1 . atm 31271 1 temperature 288 . K 31271 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31271 _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' . . 31271 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 31271 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31271 _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' . . 31271 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 31271 2 'peak picking' . 31271 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31271 _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" . . 31271 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31271 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 31271 _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 31271 _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 . . . 31271 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 31271 _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 . . . . . . . . . . . . . . . . . 31271 1 2 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31271 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31271 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 31271 _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 . . . . . 31271 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 31271 _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' . . . 31271 1 2 '2D 1H-1H COSY' . . . 31271 1 3 '2D 1H-1H NOESY' . . . 31271 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 4.260 0.002 . 1 . . . . A 1 LEU HA . 31271 1 2 . 1 . 1 1 1 LEU HB2 H 1 1.852 0.000 . 2 . . . . A 1 LEU HB2 . 31271 1 3 . 1 . 1 1 1 LEU HB3 H 1 1.852 0.000 . 2 . . . . A 1 LEU HB3 . 31271 1 4 . 1 . 1 1 1 LEU HG H 1 1.847 0.000 . 1 . . . . A 1 LEU HG . 31271 1 5 . 1 . 1 1 1 LEU HD11 H 1 0.972 0.000 . 2 . . . . A 1 LEU HD11 . 31271 1 6 . 1 . 1 1 1 LEU HD12 H 1 0.972 0.000 . 2 . . . . A 1 LEU HD12 . 31271 1 7 . 1 . 1 1 1 LEU HD13 H 1 0.972 0.000 . 2 . . . . A 1 LEU HD13 . 31271 1 8 . 1 . 1 1 1 LEU HD21 H 1 0.972 0.000 . 2 . . . . A 1 LEU HD21 . 31271 1 9 . 1 . 1 1 1 LEU HD22 H 1 0.972 0.000 . 2 . . . . A 1 LEU HD22 . 31271 1 10 . 1 . 1 1 1 LEU HD23 H 1 0.972 0.000 . 2 . . . . A 1 LEU HD23 . 31271 1 11 . 1 . 1 2 2 SER H H 1 9.705 0.001 . 1 . . . . A 2 SER H . 31271 1 12 . 1 . 1 2 2 SER HA H 1 4.616 0.002 . 1 . . . . A 2 SER HA . 31271 1 13 . 1 . 1 2 2 SER HB2 H 1 4.393 0.000 . 2 . . . . A 2 SER HB2 . 31271 1 14 . 1 . 1 2 2 SER HB3 H 1 4.110 0.003 . 2 . . . . A 2 SER HB3 . 31271 1 15 . 1 . 1 3 3 ASP H H 1 9.242 0.002 . 1 . . . . A 3 ASP H . 31271 1 16 . 1 . 1 3 3 ASP HA H 1 4.409 0.004 . 1 . . . . A 3 ASP HA . 31271 1 17 . 1 . 1 3 3 ASP HB2 H 1 2.716 0.001 . 2 . . . . A 3 ASP HB2 . 31271 1 18 . 1 . 1 4 4 GLU H H 1 8.855 0.002 . 1 . . . . A 4 GLU H . 31271 1 19 . 1 . 1 4 4 GLU HA H 1 4.119 0.000 . 1 . . . . A 4 GLU HA . 31271 1 20 . 1 . 1 4 4 GLU HB2 H 1 2.025 0.001 . 2 . . . . A 4 GLU HB2 . 31271 1 21 . 1 . 1 4 4 GLU HB3 H 1 2.025 0.001 . 2 . . . . A 4 GLU HB3 . 31271 1 22 . 1 . 1 4 4 GLU HG2 H 1 2.341 0.001 . 2 . . . . A 4 GLU HG2 . 31271 1 23 . 1 . 1 5 5 ASP H H 1 8.080 0.001 . 1 . . . . A 5 ASP H . 31271 1 24 . 1 . 1 5 5 ASP HA H 1 4.509 0.002 . 1 . . . . A 5 ASP HA . 31271 1 25 . 1 . 1 5 5 ASP HB2 H 1 2.676 0.002 . 2 . . . . A 5 ASP HB2 . 31271 1 26 . 1 . 1 6 6 PHE H H 1 8.839 0.002 . 1 . . . . A 6 PHE H . 31271 1 27 . 1 . 1 6 6 PHE HA H 1 3.945 0.001 . 1 . . . . A 6 PHE HA . 31271 1 28 . 1 . 1 6 6 PHE HB2 H 1 3.385 0.001 . 2 . . . . A 6 PHE HB2 . 31271 1 29 . 1 . 1 6 6 PHE HB3 H 1 3.002 0.002 . 2 . . . . A 6 PHE HB3 . 31271 1 30 . 1 . 1 6 6 PHE HD1 H 1 7.178 0.001 . 3 . . . . A 6 PHE HD1 . 31271 1 31 . 1 . 1 6 6 PHE HD2 H 1 7.178 0.001 . 3 . . . . A 6 PHE HD2 . 31271 1 32 . 1 . 1 6 6 PHE HE1 H 1 6.651 0.001 . 3 . . . . A 6 PHE HE1 . 31271 1 33 . 1 . 1 6 6 PHE HE2 H 1 6.651 0.001 . 3 . . . . A 6 PHE HE2 . 31271 1 34 . 1 . 1 6 6 PHE HZ H 1 5.854 0.001 . 1 . . . . A 6 PHE HZ . 31271 1 35 . 1 . 1 7 7 LYS H H 1 7.908 0.002 . 1 . . . . A 7 LYS H . 31271 1 36 . 1 . 1 7 7 LYS HA H 1 4.348 0.003 . 1 . . . . A 7 LYS HA . 31271 1 37 . 1 . 1 7 7 LYS HB2 H 1 1.922 0.000 . 2 . . . . A 7 LYS HB2 . 31271 1 38 . 1 . 1 7 7 LYS HB3 H 1 1.886 0.001 . 2 . . . . A 7 LYS HB3 . 31271 1 39 . 1 . 1 7 7 LYS HG2 H 1 1.375 0.000 . 2 . . . . A 7 LYS HG2 . 31271 1 40 . 1 . 1 7 7 LYS HG3 H 1 1.278 0.001 . 2 . . . . A 7 LYS HG3 . 31271 1 41 . 1 . 1 7 7 LYS HD2 H 1 1.629 0.000 . 2 . . . . A 7 LYS HD2 . 31271 1 42 . 1 . 1 7 7 LYS HD3 H 1 1.629 0.000 . 2 . . . . A 7 LYS HD3 . 31271 1 43 . 1 . 1 7 7 LYS HE2 H 1 2.917 0.000 . 2 . . . . A 7 LYS HE2 . 31271 1 44 . 1 . 1 7 7 LYS HE3 H 1 2.917 0.000 . 2 . . . . A 7 LYS HE3 . 31271 1 45 . 1 . 1 8 8 ALA H H 1 7.756 0.002 . 1 . . . . A 8 ALA H . 31271 1 46 . 1 . 1 8 8 ALA HA H 1 4.098 0.001 . 1 . . . . A 8 ALA HA . 31271 1 47 . 1 . 1 8 8 ALA HB1 H 1 1.531 0.003 . 1 . . . . A 8 ALA HB1 . 31271 1 48 . 1 . 1 8 8 ALA HB2 H 1 1.531 0.003 . 1 . . . . A 8 ALA HB2 . 31271 1 49 . 1 . 1 8 8 ALA HB3 H 1 1.531 0.003 . 1 . . . . A 8 ALA HB3 . 31271 1 50 . 1 . 1 9 9 VAL H H 1 7.889 0.001 . 1 . . . . A 9 VAL H . 31271 1 51 . 1 . 1 9 9 VAL HA H 1 3.592 0.002 . 1 . . . . A 9 VAL HA . 31271 1 52 . 1 . 1 9 9 VAL HB H 1 1.546 0.005 . 1 . . . . A 9 VAL HB . 31271 1 53 . 1 . 1 9 9 VAL HG11 H 1 -0.009 0.002 . 2 . . . . A 9 VAL HG11 . 31271 1 54 . 1 . 1 9 9 VAL HG12 H 1 -0.009 0.002 . 2 . . . . A 9 VAL HG12 . 31271 1 55 . 1 . 1 9 9 VAL HG13 H 1 -0.009 0.002 . 2 . . . . A 9 VAL HG13 . 31271 1 56 . 1 . 1 9 9 VAL HG21 H 1 0.809 0.004 . 2 . . . . A 9 VAL HG21 . 31271 1 57 . 1 . 1 9 9 VAL HG22 H 1 0.809 0.004 . 2 . . . . A 9 VAL HG22 . 31271 1 58 . 1 . 1 9 9 VAL HG23 H 1 0.809 0.004 . 2 . . . . A 9 VAL HG23 . 31271 1 59 . 1 . 1 10 10 PHE H H 1 8.432 0.001 . 1 . . . . A 10 PHE H . 31271 1 60 . 1 . 1 10 10 PHE HA H 1 4.209 0.002 . 1 . . . . A 10 PHE HA . 31271 1 61 . 1 . 1 10 10 PHE HB2 H 1 2.847 0.001 . 2 . . . . A 10 PHE HB2 . 31271 1 62 . 1 . 1 10 10 PHE HB3 H 1 2.428 0.001 . 2 . . . . A 10 PHE HB3 . 31271 1 63 . 1 . 1 10 10 PHE HD1 H 1 6.397 0.004 . 3 . . . . A 10 PHE HD1 . 31271 1 64 . 1 . 1 10 10 PHE HD2 H 1 6.397 0.004 . 3 . . . . A 10 PHE HD2 . 31271 1 65 . 1 . 1 10 10 PHE HE1 H 1 6.653 0.003 . 3 . . . . A 10 PHE HE1 . 31271 1 66 . 1 . 1 10 10 PHE HE2 H 1 6.653 0.003 . 3 . . . . A 10 PHE HE2 . 31271 1 67 . 1 . 1 10 10 PHE HZ H 1 6.833 0.000 . 1 . . . . A 10 PHE HZ . 31271 1 68 . 1 . 1 11 11 GLY H H 1 8.234 0.001 . 1 . . . . A 11 GLY H . 31271 1 69 . 1 . 1 11 11 GLY HA2 H 1 3.888 0.002 . 2 . . . . A 11 GLY HA2 . 31271 1 70 . 1 . 1 12 12 NLE H H 1 7.576 0.003 . 1 . . . . A 12 NLE H . 31271 1 71 . 1 . 1 12 12 NLE HA H 1 4.707 0.002 . 1 . . . . A 12 NLE HA . 31271 1 72 . 1 . 1 12 12 NLE HB2 H 1 1.795 0.004 . 2 . . . . A 12 NLE HB2 . 31271 1 73 . 1 . 1 12 12 NLE HB3 H 1 2.053 0.003 . 2 . . . . A 12 NLE HB3 . 31271 1 74 . 1 . 1 12 12 NLE HD2 H 1 1.310 0.005 . 2 . . . . A 12 NLE HD2 . 31271 1 75 . 1 . 1 12 12 NLE HD3 H 1 1.413 0.001 . 2 . . . . A 12 NLE HD3 . 31271 1 76 . 1 . 1 12 12 NLE HE1 H 1 0.924 0.003 . 1 . . . . A 12 NLE HE1 . 31271 1 77 . 1 . 1 12 12 NLE HE2 H 1 0.924 0.003 . 1 . . . . A 12 NLE HE2 . 31271 1 78 . 1 . 1 12 12 NLE HE3 H 1 0.924 0.003 . 1 . . . . A 12 NLE HE3 . 31271 1 79 . 1 . 1 12 12 NLE HG2 H 1 1.523 0.007 . . . . . . A 12 NLE HG2 . 31271 1 80 . 1 . 1 12 12 NLE HG3 H 1 1.523 0.007 . . . . . . A 12 NLE HG3 . 31271 1 81 . 1 . 1 13 13 THR H H 1 8.092 0.002 . 1 . . . . A 13 THR H . 31271 1 82 . 1 . 1 13 13 THR HA H 1 4.506 0.002 . 1 . . . . A 13 THR HA . 31271 1 83 . 1 . 1 13 13 THR HB H 1 4.654 0.001 . 1 . . . . A 13 THR HB . 31271 1 84 . 1 . 1 13 13 THR HG21 H 1 1.363 0.001 . 1 . . . . A 13 THR HG21 . 31271 1 85 . 1 . 1 13 13 THR HG22 H 1 1.363 0.001 . 1 . . . . A 13 THR HG22 . 31271 1 86 . 1 . 1 13 13 THR HG23 H 1 1.363 0.001 . 1 . . . . A 13 THR HG23 . 31271 1 87 . 1 . 1 14 14 ARG H H 1 8.716 0.002 . 1 . . . . A 14 ARG H . 31271 1 88 . 1 . 1 14 14 ARG HA H 1 3.305 0.002 . 1 . . . . A 14 ARG HA . 31271 1 89 . 1 . 1 14 14 ARG HB2 H 1 1.358 0.001 . 2 . . . . A 14 ARG HB2 . 31271 1 90 . 1 . 1 14 14 ARG HB3 H 1 1.205 0.002 . 2 . . . . A 14 ARG HB3 . 31271 1 91 . 1 . 1 14 14 ARG HG2 H 1 0.919 0.001 . 2 . . . . A 14 ARG HG2 . 31271 1 92 . 1 . 1 14 14 ARG HG3 H 1 0.620 0.001 . 2 . . . . A 14 ARG HG3 . 31271 1 93 . 1 . 1 14 14 ARG HD2 H 1 2.893 0.002 . 2 . . . . A 14 ARG HD2 . 31271 1 94 . 1 . 1 14 14 ARG HD3 H 1 2.809 0.001 . 2 . . . . A 14 ARG HD3 . 31271 1 95 . 1 . 1 14 14 ARG HE H 1 7.087 0.002 . 1 . . . . A 14 ARG HE . 31271 1 96 . 1 . 1 15 15 SER H H 1 8.281 0.001 . 1 . . . . A 15 SER H . 31271 1 97 . 1 . 1 15 15 SER HA H 1 4.095 0.000 . 1 . . . . A 15 SER HA . 31271 1 98 . 1 . 1 15 15 SER HB2 H 1 3.804 0.002 . 2 . . . . A 15 SER HB2 . 31271 1 99 . 1 . 1 15 15 SER HB3 H 1 3.760 0.001 . 2 . . . . A 15 SER HB3 . 31271 1 100 . 1 . 1 16 16 ALA H H 1 7.767 0.001 . 1 . . . . A 16 ALA H . 31271 1 101 . 1 . 1 16 16 ALA HA H 1 4.121 0.000 . 1 . . . . A 16 ALA HA . 31271 1 102 . 1 . 1 16 16 ALA HB1 H 1 1.481 0.001 . 1 . . . . A 16 ALA HB1 . 31271 1 103 . 1 . 1 16 16 ALA HB2 H 1 1.481 0.001 . 1 . . . . A 16 ALA HB2 . 31271 1 104 . 1 . 1 16 16 ALA HB3 H 1 1.481 0.001 . 1 . . . . A 16 ALA HB3 . 31271 1 105 . 1 . 1 17 17 PHE H H 1 8.669 0.001 . 1 . . . . A 17 PHE H . 31271 1 106 . 1 . 1 17 17 PHE HA H 1 3.956 0.000 . 1 . . . . A 17 PHE HA . 31271 1 107 . 1 . 1 17 17 PHE HB2 H 1 3.175 0.001 . 2 . . . . A 17 PHE HB2 . 31271 1 108 . 1 . 1 17 17 PHE HB3 H 1 3.026 0.001 . 2 . . . . A 17 PHE HB3 . 31271 1 109 . 1 . 1 17 17 PHE HD1 H 1 7.013 0.001 . 3 . . . . A 17 PHE HD1 . 31271 1 110 . 1 . 1 17 17 PHE HD2 H 1 7.013 0.001 . 3 . . . . A 17 PHE HD2 . 31271 1 111 . 1 . 1 17 17 PHE HE1 H 1 7.142 0.000 . 3 . . . . A 17 PHE HE1 . 31271 1 112 . 1 . 1 17 17 PHE HE2 H 1 7.142 0.000 . 3 . . . . A 17 PHE HE2 . 31271 1 113 . 1 . 1 17 17 PHE HZ H 1 7.223 0.000 . 1 . . . . A 17 PHE HZ . 31271 1 114 . 1 . 1 18 18 ALA H H 1 7.841 0.003 . 1 . . . . A 18 ALA H . 31271 1 115 . 1 . 1 18 18 ALA HA H 1 3.973 0.000 . 1 . . . . A 18 ALA HA . 31271 1 116 . 1 . 1 18 18 ALA HB1 H 1 1.439 0.002 . 1 . . . . A 18 ALA HB1 . 31271 1 117 . 1 . 1 18 18 ALA HB2 H 1 1.439 0.002 . 1 . . . . A 18 ALA HB2 . 31271 1 118 . 1 . 1 18 18 ALA HB3 H 1 1.439 0.002 . 1 . . . . A 18 ALA HB3 . 31271 1 119 . 1 . 1 19 19 ASN H H 1 7.265 0.002 . 1 . . . . A 19 ASN H . 31271 1 120 . 1 . 1 19 19 ASN HA H 1 4.678 0.002 . 1 . . . . A 19 ASN HA . 31271 1 121 . 1 . 1 19 19 ASN HB2 H 1 2.873 0.001 . 2 . . . . A 19 ASN HB2 . 31271 1 122 . 1 . 1 19 19 ASN HB3 H 1 2.667 0.002 . 2 . . . . A 19 ASN HB3 . 31271 1 123 . 1 . 1 19 19 ASN HD21 H 1 6.873 0.000 . 2 . . . . A 19 ASN HD21 . 31271 1 124 . 1 . 1 19 19 ASN HD22 H 1 7.537 0.002 . 2 . . . . A 19 ASN HD22 . 31271 1 125 . 1 . 1 20 20 LEU H H 1 7.458 0.002 . 1 . . . . A 20 LEU H . 31271 1 126 . 1 . 1 20 20 LEU HA H 1 4.354 0.003 . 1 . . . . A 20 LEU HA . 31271 1 127 . 1 . 1 20 20 LEU HB2 H 1 1.609 0.001 . 2 . . . . A 20 LEU HB2 . 31271 1 128 . 1 . 1 20 20 LEU HB3 H 1 0.923 0.003 . 2 . . . . A 20 LEU HB3 . 31271 1 129 . 1 . 1 20 20 LEU HG H 1 1.800 0.001 . 1 . . . . A 20 LEU HG . 31271 1 130 . 1 . 1 20 20 LEU HD11 H 1 0.526 0.002 . 2 . . . . A 20 LEU HD11 . 31271 1 131 . 1 . 1 20 20 LEU HD12 H 1 0.526 0.002 . 2 . . . . A 20 LEU HD12 . 31271 1 132 . 1 . 1 20 20 LEU HD13 H 1 0.526 0.002 . 2 . . . . A 20 LEU HD13 . 31271 1 133 . 1 . 1 20 20 LEU HD21 H 1 0.761 0.003 . 2 . . . . A 20 LEU HD21 . 31271 1 134 . 1 . 1 20 20 LEU HD22 H 1 0.761 0.003 . 2 . . . . A 20 LEU HD22 . 31271 1 135 . 1 . 1 20 20 LEU HD23 H 1 0.761 0.003 . 2 . . . . A 20 LEU HD23 . 31271 1 136 . 1 . 1 21 21 PRO HA H 1 4.359 0.002 . 1 . . . . A 21 PRO HA . 31271 1 137 . 1 . 1 21 21 PRO HB2 H 1 2.330 0.005 . 2 . . . . A 21 PRO HB2 . 31271 1 138 . 1 . 1 21 21 PRO HB3 H 1 1.185 0.001 . 2 . . . . A 21 PRO HB3 . 31271 1 139 . 1 . 1 21 21 PRO HG2 H 1 2.069 0.001 . 2 . . . . A 21 PRO HG2 . 31271 1 140 . 1 . 1 21 21 PRO HG3 H 1 1.669 0.000 . 2 . . . . A 21 PRO HG3 . 31271 1 141 . 1 . 1 21 21 PRO HD2 H 1 3.809 0.001 . 2 . . . . A 21 PRO HD2 . 31271 1 142 . 1 . 1 21 21 PRO HD3 H 1 3.178 0.002 . 2 . . . . A 21 PRO HD3 . 31271 1 143 . 1 . 1 22 22 LEU H H 1 8.826 0.001 . 1 . . . . A 22 LEU H . 31271 1 144 . 1 . 1 22 22 LEU HA H 1 3.808 0.001 . 1 . . . . A 22 LEU HA . 31271 1 145 . 1 . 1 22 22 LEU HB2 H 1 1.700 0.003 . 2 . . . . A 22 LEU HB2 . 31271 1 146 . 1 . 1 22 22 LEU HB3 H 1 1.700 0.003 . 2 . . . . A 22 LEU HB3 . 31271 1 147 . 1 . 1 22 22 LEU HG H 1 1.614 0.004 . 1 . . . . A 22 LEU HG . 31271 1 148 . 1 . 1 22 22 LEU HD11 H 1 0.901 0.000 . 2 . . . . A 22 LEU HD11 . 31271 1 149 . 1 . 1 22 22 LEU HD12 H 1 0.901 0.000 . 2 . . . . A 22 LEU HD12 . 31271 1 150 . 1 . 1 22 22 LEU HD13 H 1 0.901 0.000 . 2 . . . . A 22 LEU HD13 . 31271 1 151 . 1 . 1 22 22 LEU HD21 H 1 0.938 0.001 . 2 . . . . A 22 LEU HD21 . 31271 1 152 . 1 . 1 22 22 LEU HD22 H 1 0.938 0.001 . 2 . . . . A 22 LEU HD22 . 31271 1 153 . 1 . 1 22 22 LEU HD23 H 1 0.938 0.001 . 2 . . . . A 22 LEU HD23 . 31271 1 154 . 1 . 1 23 23 TRP H H 1 8.050 0.002 . 1 . . . . A 23 TRP H . 31271 1 155 . 1 . 1 23 23 TRP HA H 1 4.412 0.003 . 1 . . . . A 23 TRP HA . 31271 1 156 . 1 . 1 23 23 TRP HB2 H 1 3.455 0.002 . 2 . . . . A 23 TRP HB2 . 31271 1 157 . 1 . 1 23 23 TRP HB3 H 1 3.241 0.001 . 2 . . . . A 23 TRP HB3 . 31271 1 158 . 1 . 1 23 23 TRP HD1 H 1 7.502 0.000 . 1 . . . . A 23 TRP HD1 . 31271 1 159 . 1 . 1 23 23 TRP HE1 H 1 10.499 0.000 . 1 . . . . A 23 TRP HE1 . 31271 1 160 . 1 . 1 23 23 TRP HE3 H 1 7.417 0.003 . 1 . . . . A 23 TRP HE3 . 31271 1 161 . 1 . 1 23 23 TRP HZ2 H 1 7.251 0.001 . 1 . . . . A 23 TRP HZ2 . 31271 1 162 . 1 . 1 23 23 TRP HZ3 H 1 7.130 0.002 . 1 . . . . A 23 TRP HZ3 . 31271 1 163 . 1 . 1 23 23 TRP HH2 H 1 7.511 0.001 . 1 . . . . A 23 TRP HH2 . 31271 1 164 . 1 . 1 24 24 LYS H H 1 6.412 0.001 . 1 . . . . A 24 LYS H . 31271 1 165 . 1 . 1 24 24 LYS HA H 1 3.788 0.001 . 1 . . . . A 24 LYS HA . 31271 1 166 . 1 . 1 24 24 LYS HB2 H 1 1.410 0.001 . 2 . . . . A 24 LYS HB2 . 31271 1 167 . 1 . 1 24 24 LYS HB3 H 1 1.410 0.001 . 2 . . . . A 24 LYS HB3 . 31271 1 168 . 1 . 1 24 24 LYS HG2 H 1 0.781 0.000 . 2 . . . . A 24 LYS HG2 . 31271 1 169 . 1 . 1 24 24 LYS HG3 H 1 0.621 0.000 . 2 . . . . A 24 LYS HG3 . 31271 1 170 . 1 . 1 24 24 LYS HD2 H 1 1.460 0.000 . 2 . . . . A 24 LYS HD2 . 31271 1 171 . 1 . 1 24 24 LYS HD3 H 1 1.460 0.000 . 2 . . . . A 24 LYS HD3 . 31271 1 172 . 1 . 1 24 24 LYS HE2 H 1 2.821 0.000 . 2 . . . . A 24 LYS HE2 . 31271 1 173 . 1 . 1 24 24 LYS HE3 H 1 2.821 0.000 . 2 . . . . A 24 LYS HE3 . 31271 1 174 . 1 . 1 25 25 GLN H H 1 7.748 0.001 . 1 . . . . A 25 GLN H . 31271 1 175 . 1 . 1 25 25 GLN HA H 1 3.589 0.003 . 1 . . . . A 25 GLN HA . 31271 1 176 . 1 . 1 25 25 GLN HB2 H 1 2.039 0.000 . 2 . . . . A 25 GLN HB2 . 31271 1 177 . 1 . 1 25 25 GLN HB3 H 1 1.994 0.000 . 2 . . . . A 25 GLN HB3 . 31271 1 178 . 1 . 1 25 25 GLN HG2 H 1 1.914 0.001 . 2 . . . . A 25 GLN HG2 . 31271 1 179 . 1 . 1 25 25 GLN HG3 H 1 1.232 0.003 . 2 . . . . A 25 GLN HG3 . 31271 1 180 . 1 . 1 25 25 GLN HE21 H 1 6.565 0.001 . 2 . . . . A 25 GLN HE21 . 31271 1 181 . 1 . 1 25 25 GLN HE22 H 1 7.396 0.000 . 2 . . . . A 25 GLN HE22 . 31271 1 182 . 1 . 1 26 26 GLN H H 1 8.011 0.001 . 1 . . . . A 26 GLN H . 31271 1 183 . 1 . 1 26 26 GLN HA H 1 4.113 0.001 . 1 . . . . A 26 GLN HA . 31271 1 184 . 1 . 1 26 26 GLN HB2 H 1 2.296 0.000 . 2 . . . . A 26 GLN HB2 . 31271 1 185 . 1 . 1 26 26 GLN HB3 H 1 2.185 0.001 . 2 . . . . A 26 GLN HB3 . 31271 1 186 . 1 . 1 26 26 GLN HG2 H 1 2.516 0.003 . 2 . . . . A 26 GLN HG2 . 31271 1 187 . 1 . 1 26 26 GLN HG3 H 1 2.421 0.000 . 2 . . . . A 26 GLN HG3 . 31271 1 188 . 1 . 1 26 26 GLN HE21 H 1 6.982 0.002 . 2 . . . . A 26 GLN HE21 . 31271 1 189 . 1 . 1 26 26 GLN HE22 H 1 7.499 0.000 . 2 . . . . A 26 GLN HE22 . 31271 1 190 . 1 . 1 27 27 ASN H H 1 8.029 0.001 . 1 . . . . A 27 ASN H . 31271 1 191 . 1 . 1 27 27 ASN HA H 1 4.512 0.000 . 1 . . . . A 27 ASN HA . 31271 1 192 . 1 . 1 27 27 ASN HB2 H 1 2.805 0.002 . 2 . . . . A 27 ASN HB2 . 31271 1 193 . 1 . 1 27 27 ASN HB3 H 1 2.805 0.002 . 2 . . . . A 27 ASN HB3 . 31271 1 194 . 1 . 1 27 27 ASN HD21 H 1 7.091 0.000 . 2 . . . . A 27 ASN HD21 . 31271 1 195 . 1 . 1 27 27 ASN HD22 H 1 7.750 0.001 . 2 . . . . A 27 ASN HD22 . 31271 1 196 . 1 . 1 28 28 XCP H H 1 8.153 0.000 . 1 . . . . A 28 XCP H . 31271 1 197 . 1 . 1 28 28 XCP HA H 1 2.879 0.003 . 1 . . . . A 28 XCP HA . 31271 1 198 . 1 . 1 28 28 XCP HB H 1 4.415 0.002 . 1 . . . . A 28 XCP HB . 31271 1 199 . 1 . 1 28 28 XCP HD H 1 1.894 0.001 . 1 . . . . A 28 XCP HD . 31271 1 200 . 1 . 1 28 28 XCP HDA H 1 1.894 0.001 . 1 . . . . A 28 XCP HDA . 31271 1 201 . 1 . 1 28 28 XCP HE H 1 2.057 0.000 . 1 . . . . A 28 XCP HE . 31271 1 202 . 1 . 1 28 28 XCP HEA H 1 2.057 0.000 . 1 . . . . A 28 XCP HEA . 31271 1 203 . 1 . 1 28 28 XCP HG H 1 1.783 0.000 . 1 . . . . A 28 XCP HG . 31271 1 204 . 1 . 1 28 28 XCP HGA H 1 2.144 0.003 . 1 1 . . . A 28 XCP HGA . 31271 1 205 . 1 . 1 29 29 LYS H H 1 8.459 0.001 . 1 . . . . A 29 LYS H . 31271 1 206 . 1 . 1 29 29 LYS HA H 1 3.981 0.003 . 1 . . . . A 29 LYS HA . 31271 1 207 . 1 . 1 29 29 LYS HB2 H 1 2.013 0.002 . 2 . . . . A 29 LYS HB2 . 31271 1 208 . 1 . 1 29 29 LYS HB3 H 1 1.419 0.000 . 2 . . . . A 29 LYS HB3 . 31271 1 209 . 1 . 1 29 29 LYS HG2 H 1 1.863 0.005 . 2 . . . . A 29 LYS HG2 . 31271 1 210 . 1 . 1 29 29 LYS HG3 H 1 1.863 0.005 . 2 . . . . A 29 LYS HG3 . 31271 1 211 . 1 . 1 29 29 LYS HD2 H 1 1.757 0.001 . 2 . . . . A 29 LYS HD2 . 31271 1 212 . 1 . 1 29 29 LYS HD3 H 1 1.757 0.001 . 2 . . . . A 29 LYS HD3 . 31271 1 213 . 1 . 1 29 29 LYS HE2 H 1 2.932 0.001 . 2 . . . . A 29 LYS HE2 . 31271 1 214 . 1 . 1 29 29 LYS HE3 H 1 2.932 0.001 . 2 . . . . A 29 LYS HE3 . 31271 1 215 . 1 . 1 30 30 LYS H H 1 8.239 0.001 . 1 . . . . A 30 LYS H . 31271 1 216 . 1 . 1 30 30 LYS HA H 1 4.175 0.000 . 1 . . . . A 30 LYS HA . 31271 1 217 . 1 . 1 30 30 LYS HB2 H 1 2.079 0.001 . 2 . . . . A 30 LYS HB2 . 31271 1 218 . 1 . 1 30 30 LYS HB3 H 1 2.025 0.000 . 2 . . . . A 30 LYS HB3 . 31271 1 219 . 1 . 1 30 30 LYS HG2 H 1 1.554 0.000 . 2 . . . . A 30 LYS HG2 . 31271 1 220 . 1 . 1 30 30 LYS HG3 H 1 1.406 0.004 . 2 . . . . A 30 LYS HG3 . 31271 1 221 . 1 . 1 30 30 LYS HD2 H 1 1.703 0.001 . 2 . . . . A 30 LYS HD2 . 31271 1 222 . 1 . 1 30 30 LYS HD3 H 1 1.703 0.001 . 2 . . . . A 30 LYS HD3 . 31271 1 223 . 1 . 1 30 30 LYS HE2 H 1 2.910 0.000 . 2 . . . . A 30 LYS HE2 . 31271 1 224 . 1 . 1 30 30 LYS HE3 H 1 2.910 0.000 . 2 . . . . A 30 LYS HE3 . 31271 1 225 . 1 . 1 31 31 GLU H H 1 8.012 0.001 . 1 . . . . A 31 GLU H . 31271 1 226 . 1 . 1 31 31 GLU HA H 1 4.165 0.001 . 1 . . . . A 31 GLU HA . 31271 1 227 . 1 . 1 31 31 GLU HB2 H 1 2.189 0.000 . 2 . . . . A 31 GLU HB2 . 31271 1 228 . 1 . 1 31 31 GLU HB3 H 1 2.189 0.000 . 2 . . . . A 31 GLU HB3 . 31271 1 229 . 1 . 1 31 31 GLU HG2 H 1 2.298 0.000 . 2 . . . . A 31 GLU HG2 . 31271 1 230 . 1 . 1 32 32 LYS H H 1 8.013 0.002 . 1 . . . . A 32 LYS H . 31271 1 231 . 1 . 1 32 32 LYS HA H 1 4.304 0.003 . 1 . . . . A 32 LYS HA . 31271 1 232 . 1 . 1 32 32 LYS HB2 H 1 1.704 0.000 . 2 . . . . A 32 LYS HB2 . 31271 1 233 . 1 . 1 32 32 LYS HB3 H 1 1.657 0.000 . 2 . . . . A 32 LYS HB3 . 31271 1 234 . 1 . 1 32 32 LYS HG2 H 1 1.454 0.000 . 2 . . . . A 32 LYS HG2 . 31271 1 235 . 1 . 1 32 32 LYS HG3 H 1 1.141 0.000 . 2 . . . . A 32 LYS HG3 . 31271 1 236 . 1 . 1 32 32 LYS HD2 H 1 1.540 0.001 . 2 . . . . A 32 LYS HD2 . 31271 1 237 . 1 . 1 32 32 LYS HD3 H 1 1.540 0.001 . 2 . . . . A 32 LYS HD3 . 31271 1 238 . 1 . 1 32 32 LYS HE2 H 1 2.877 0.003 . 2 . . . . A 32 LYS HE2 . 31271 1 239 . 1 . 1 32 32 LYS HE3 H 1 2.877 0.003 . 2 . . . . A 32 LYS HE3 . 31271 1 240 . 1 . 1 33 33 GLY H H 1 8.096 0.002 . 1 . . . . A 33 GLY H . 31271 1 241 . 1 . 1 33 33 GLY HA2 H 1 3.882 0.001 . 2 . . . . A 33 GLY HA2 . 31271 1 242 . 1 . 1 34 34 LEU H H 1 8.046 0.001 . 1 . . . . A 34 LEU H . 31271 1 243 . 1 . 1 34 34 LEU HA H 1 4.321 0.002 . 1 . . . . A 34 LEU HA . 31271 1 244 . 1 . 1 34 34 LEU HB2 H 1 1.482 0.001 . 2 . . . . A 34 LEU HB2 . 31271 1 245 . 1 . 1 34 34 LEU HB3 H 1 1.419 0.001 . 2 . . . . A 34 LEU HB3 . 31271 1 246 . 1 . 1 34 34 LEU HG H 1 1.453 0.000 . 1 . . . . A 34 LEU HG . 31271 1 247 . 1 . 1 34 34 LEU HD11 H 1 0.793 0.002 . 2 . . . . A 34 LEU HD11 . 31271 1 248 . 1 . 1 34 34 LEU HD12 H 1 0.793 0.002 . 2 . . . . A 34 LEU HD12 . 31271 1 249 . 1 . 1 34 34 LEU HD13 H 1 0.793 0.002 . 2 . . . . A 34 LEU HD13 . 31271 1 250 . 1 . 1 34 34 LEU HD21 H 1 0.793 0.002 . 2 . . . . A 34 LEU HD21 . 31271 1 251 . 1 . 1 34 34 LEU HD22 H 1 0.793 0.002 . 2 . . . . A 34 LEU HD22 . 31271 1 252 . 1 . 1 34 34 LEU HD23 H 1 0.793 0.002 . 2 . . . . A 34 LEU HD23 . 31271 1 253 . 1 . 1 35 35 PHE H H 1 8.144 0.001 . 1 . . . . A 35 PHE H . 31271 1 254 . 1 . 1 35 35 PHE HA H 1 4.573 0.002 . 1 . . . . A 35 PHE HA . 31271 1 255 . 1 . 1 35 35 PHE HB2 H 1 3.195 0.002 . 2 . . . . A 35 PHE HB2 . 31271 1 256 . 1 . 1 35 35 PHE HB3 H 1 2.955 0.002 . 2 . . . . A 35 PHE HB3 . 31271 1 257 . 1 . 1 35 35 PHE HD1 H 1 7.270 0.002 . 3 . . . . A 35 PHE HD1 . 31271 1 258 . 1 . 1 35 35 PHE HD2 H 1 7.270 0.002 . 3 . . . . A 35 PHE HD2 . 31271 1 259 . 1 . 1 35 35 PHE HE1 H 1 7.357 0.003 . 3 . . . . A 35 PHE HE1 . 31271 1 260 . 1 . 1 35 35 PHE HE2 H 1 7.357 0.003 . 3 . . . . A 35 PHE HE2 . 31271 1 261 . 1 . 1 35 35 PHE HZ H 1 7.304 0.000 . 1 . . . . A 35 PHE HZ . 31271 1 262 . 1 . 1 36 36 NH2 HN1 H 1 7.152 0.000 . 2 . . . . A 36 NH2 HN1 . 31271 1 263 . 1 . 1 36 36 NH2 HN2 H 1 7.441 0.001 . 2 . . . . A 36 NH2 HN2 . 31271 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 31271 _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 ?-? 1.660 -0.010 1.28e+06 ga 35154 ?-? 1.187 10.498 2.06e+06 ga 73633 ?-? 1.675 10.498 1.51e+06 ga 51682 ?-? 2.071 10.497 1.09e+06 ga 38247 ?-? 2.333 10.498 2.13e+06 ga 73695 ?-? 7.501 10.498 1.59e+07 ga 733593 ?-? 8.050 10.500 5.47e+05 ga 25267 ?-? 10.498 7.256 7.55e+05 ga 28727 ?-? 0.974 9.706 1.86e+06 ga 62341 ?-? 1.849 9.705 4.05e+06 ga 143086 ?-? 2.804 9.706 5.08e+06 ga 121522 ?-? 2.677 9.704 1.82e+06 ga 52199 ?-? 2.720 9.244 6.45e+06 ga 280140 ?-? 4.398 9.706 2.76e+06 ga 90673 ?-? 4.261 9.706 1.59e+07 ga 644956 ?-? 4.109 9.706 7.18e+06 ga 242243 ?-? 4.406 9.244 1.30e+07 ga 480169 ?-? 4.112 9.244 2.54e+06 ga 128853 ?-? 4.621 9.706 3.69e+06 ga 182317 ?-? 4.619 9.244 1.25e+07 ga 709343 ?-? 8.078 9.707 8.43e+05 ga 29263 ?-? 2.764 9.244 5.77e+06 ga 194521 ?-? 8.856 9.244 4.28e+06 ga 211571 ?-? 0.623 8.719 1.36e+06 ga 37376 ?-? 0.806 8.432 1.80e+06 ga 60906 ?-? 0.926 8.671 8.40e+05 ga 31058 ?-? 0.920 8.720 3.53e+06 ga 112691 ?-? 0.905 8.829 1.23e+06 ga 29094 ?-? 0.967 8.839 1.70e+06 ga 41573 ?-? 1.188 8.827 1.36e+06 ga 44652 ?-? 1.204 8.720 9.35e+06 ga 283474 ?-? 1.360 8.720 7.54e+06 ga 267087 ?-? 1.320 8.670 1.28e+06 ga 26592 ?-? 1.530 8.670 1.44e+06 ga 34903 ?-? 1.478 8.671 5.77e+06 ga 205180 ?-? 1.427 8.670 1.13e+06 ga 40610 ?-? 1.614 8.828 2.70e+06 ga 84849 ?-? 1.701 8.828 1.13e+07 ga 447349 ?-? 1.849 8.841 2.41e+06 ga 82070 ?-? 2.026 8.857 1.49e+07 ga 404587 ?-? 2.420 8.856 2.01e+06 ga 79678 ?-? 2.345 8.855 2.22e+06 ga 68859 ?-? 2.332 8.828 2.32e+06 ga 58534 ?-? 2.796 8.843 6.05e+06 ga 112421 ?-? 2.681 8.841 3.08e+06 ga 61867 ?-? 3.002 8.840 1.06e+07 ga 363660 ?-? 3.175 8.671 9.14e+06 ga 269145 ?-? 3.026 8.671 1.07e+07 ga 347668 ?-? 3.306 8.671 2.11e+06 ga 62676 ?-? 3.304 8.720 4.98e+06 ga 216264 ?-? 3.385 8.840 8.81e+06 ga 267478 ?-? 3.811 8.828 4.57e+06 ga 192019 ?-? 3.946 8.840 4.92e+06 ga 176786 ?-? 3.958 8.671 5.60e+06 ga 181622 ?-? 4.123 8.671 2.10e+06 ga 78499 ?-? 4.120 8.855 5.81e+06 ga 295749 ?-? 4.406 8.855 6.71e+06 ga 189011 ?-? 4.359 8.828 1.32e+07 ga 592604 ?-? 4.620 8.855 1.08e+06 ga 42053 ?-? 4.510 8.841 2.45e+06 ga 75233 ?-? 4.661 8.719 1.07e+07 ga 505355 ?-? 4.508 8.720 1.73e+07 ga 844542 ?-? 6.649 8.720 8.06e+05 ga 39016 ?-? 6.650 8.671 9.95e+05 ga 35617 ?-? 7.183 8.840 1.58e+06 ga 70047 ?-? 7.181 8.720 1.89e+06 ga 84614 ?-? 7.018 8.671 1.61e+06 ga 56044 ?-? 7.842 8.671 6.33e+06 ga 188023 ?-? 7.771 8.671 7.38e+06 ga 244209 ?-? 8.095 8.719 6.57e+05 ga 37348 ?-? 8.078 8.850 1.77e+07 ga 369533 ?-? 7.908 8.841 5.43e+06 ga 165998 ?-? 8.282 8.720 4.15e+06 ga 210370 ?-? 2.721 8.856 3.64e+06 ga 137929 ?-? 2.769 8.855 4.22e+06 ga 113954 ?-? 0.942 8.828 1.00e+06 ga 30252 ?-? -0.012 8.433 2.36e+06 ga 81597 ?-? 0.792 8.145 7.88e+05 ga 36131 ?-? 0.795 8.045 1.86e+06 ga 71539 ?-? 0.907 8.052 6.49e+05 ga 23314 ?-? 0.933 8.014 9.01e+05 ga 26884 ?-? 1.425 8.460 2.65e+06 ga 83212 ?-? 1.205 8.283 3.38e+06 ga 114264 ?-? 1.189 8.051 1.91e+06 ga 63233 ?-? 1.144 8.013 1.95e+06 ga 53827 ?-? 1.360 8.283 5.53e+06 ga 175688 ?-? 1.541 8.432 9.50e+06 ga 237346 ?-? 1.477 8.284 1.01e+06 ga 36389 ?-? 1.429 8.286 5.17e+05 ga 24489 ?-? 1.551 8.238 4.03e+06 ga 117870 ?-? 1.415 8.240 2.18e+06 ga 68673 ?-? 1.359 8.094 1.46e+07 ga 614259 ?-? 1.313 8.096 1.80e+06 ga 58585 ?-? 1.473 8.144 2.05e+06 ga 57334 ?-? 1.421 8.143 1.86e+06 ga 49445 ?-? 1.477 8.094 8.19e+06 ga 326316 ?-? 1.423 8.096 1.27e+06 ga 52510 ?-? 1.547 8.011 1.84e+06 ga 45328 ?-? 1.468 8.045 8.53e+06 ga 190499 ?-? 1.455 8.013 6.97e+06 ga 181106 ?-? 1.416 8.045 1.18e+07 ga 249991 ?-? 1.520 8.092 2.48e+06 ga 52396 ?-? 1.760 8.239 1.51e+06 ga 42877 ?-? 1.701 8.240 9.41e+05 ga 38398 ?-? 1.701 8.098 2.08e+06 ga 42177 ?-? 1.701 8.051 7.30e+06 ga 333700 ?-? 1.697 8.014 4.54e+06 ga 189371 ?-? 1.655 8.013 7.04e+06 ga 246497 ?-? 1.653 8.096 1.93e+06 ga 44613 ?-? 1.616 8.051 1.24e+06 ga 37399 ?-? 1.779 8.017 1.80e+06 ga 43878 ?-? 1.794 8.094 8.77e+06 ga 249026 ?-? 1.782 8.151 9.56e+06 ga 227059 ?-? 1.850 8.081 1.34e+06 ga 40001 ?-? 1.864 8.239 3.09e+06 ga 93523 ?-? 1.863 8.460 5.22e+06 ga 134873 ?-? 1.758 8.460 9.71e+06 ga 311910 ?-? 1.922 7.909 9.58e+06 ga 302841 ?-? 1.879 7.909 7.50e+06 ga 305887 ?-? 1.920 8.013 2.21e+06 ga 49785 ?-? 2.019 8.459 9.94e+06 ga 284461 ?-? 2.156 8.460 2.22e+06 ga 60565 ?-? 2.022 8.239 1.43e+07 ga 501005 ?-? 2.078 8.239 7.02e+06 ga 234905 ?-? 2.182 8.238 1.09e+06 ga 27102 ?-? 2.140 8.152 3.98e+06 ga 87847 ?-? 2.027 8.082 8.32e+06 ga 243041 ?-? 2.056 8.014 2.37e+07 ga 475403 ?-? 2.187 8.013 3.23e+07 ga 906659 ?-? 2.297 8.012 2.84e+06 ga 69538 ?-? 2.332 8.051 1.00e+06 ga 32550 ?-? 2.426 8.013 3.53e+06 ga 106031 ?-? 2.420 8.079 8.89e+05 ga 29033 ?-? 2.515 8.013 8.28e+06 ga 251873 ?-? 2.430 8.234 2.06e+06 ga 57877 ?-? 2.428 8.432 9.39e+06 ga 262222 ?-? 2.678 8.081 4.08e+06 ga 167761 ?-? 2.881 8.460 1.98e+07 ga 715168 ?-? 2.850 8.435 6.43e+06 ga 135173 ?-? 2.850 8.236 9.90e+05 ga 46164 ?-? 2.954 8.143 6.07e+06 ga 174302 ?-? 2.879 8.151 9.17e+06 ga 244109 ?-? 2.809 8.151 5.67e+06 ga 103051 ?-? 2.876 8.018 1.79e+06 ga 45096 ?-? 2.806 8.029 1.31e+07 ga 394276 ?-? 2.803 8.081 9.67e+06 ga 350505 ?-? 3.028 7.845 2.84e+06 ga 95955 ?-? 3.002 7.909 3.32e+06 ga 113982 ?-? 3.242 8.051 8.20e+06 ga 349412 ?-? 3.196 8.144 3.75e+06 ga 111233 ?-? 3.304 8.283 2.45e+06 ga 91734 ?-? 3.304 7.844 9.88e+05 ga 35714 ?-? 3.174 7.845 7.69e+06 ga 221988 ?-? 3.385 7.910 7.85e+06 ga 282224 ?-? 3.457 8.051 5.20e+06 ga 195290 ?-? 3.594 8.434 2.88e+06 ga 89244 ?-? 3.802 8.283 6.78e+06 ga 250249 ?-? 3.760 8.283 6.61e+06 ga 256308 ?-? 3.595 7.892 6.20e+06 ga 204442 ?-? 3.591 8.013 2.50e+06 ga 98939 ?-? 3.786 8.151 1.39e+06 ga 52017 ?-? 4.094 8.432 1.22e+06 ga 22638 ?-? 3.982 8.459 6.08e+06 ga 248546 ?-? 3.950 8.435 1.37e+06 ga 29698 ?-? 4.111 8.460 1.79e+06 ga 69059 ?-? 3.980 8.239 4.56e+06 ga 156179 ?-? 3.889 8.235 1.42e+07 ga 417384 ?-? 3.807 8.051 3.46e+06 ga 111964 ?-? 3.788 8.027 3.41e+06 ga 122397 ?-? 3.891 8.141 8.95e+05 ga 27835 ?-? 3.884 8.096 1.23e+07 ga 329464 ?-? 3.885 8.046 6.26e+06 ga 136649 ?-? 3.980 8.014 3.50e+06 ga 70771 ?-? 3.969 8.045 7.22e+06 ga 141431 ?-? 3.960 8.097 1.11e+07 ga 201730 ?-? 4.179 8.239 8.20e+06 ga 324532 ?-? 4.099 8.283 7.55e+06 ga 298153 ?-? 4.082 8.235 1.09e+07 ga 250609 ?-? 4.209 8.438 4.72e+06 ga 145872 ?-? 4.173 8.146 1.20e+06 ga 47587 ?-? 4.172 8.099 2.51e+06 ga 72224 ?-? 4.168 8.013 1.45e+07 ga 606425 ?-? 4.120 8.081 3.36e+06 ga 140176 ?-? 4.112 8.014 8.59e+06 ga 253628 ?-? 4.117 7.907 3.96e+06 ga 117413 ?-? 4.104 7.892 3.28e+06 ga 110242 ?-? 4.101 7.844 3.28e+06 ga 122979 ?-? 3.974 7.845 9.07e+06 ga 344012 ?-? 3.946 7.907 3.32e+06 ga 104366 ?-? 3.802 7.749 5.59e+06 ga 179076 ?-? 3.758 7.770 2.09e+06 ga 80676 ?-? 4.107 7.762 1.23e+07 ga 413134 ?-? 4.415 8.460 9.82e+05 ga 43262 ?-? 4.348 8.432 1.97e+06 ga 49653 ?-? 4.509 8.283 1.34e+06 ga 55351 ?-? 4.511 8.239 2.88e+06 ga 133213 ?-? 4.412 8.238 8.98e+05 ga 39912 ?-? 4.352 8.234 3.13e+06 ga 111866 ?-? 4.324 8.143 7.32e+06 ga 251170 ?-? 4.323 8.044 6.67e+06 ga 198707 ?-? 4.305 8.097 5.12e+06 ga 141061 ?-? 4.304 8.011 6.08e+06 ga 218761 ?-? 4.417 8.152 5.03e+06 ga 131118 ?-? 4.415 8.013 8.92e+06 ga 263224 ?-? 4.411 8.080 2.03e+06 ga 71229 ?-? 4.414 8.051 7.51e+06 ga 315880 ?-? 4.419 7.909 1.19e+06 ga 37174 ?-? 4.403 7.909 9.39e+05 ga 36554 ?-? 4.352 7.909 6.06e+06 ga 264343 ?-? 4.513 7.760 3.87e+06 ga 182950 ?-? 4.410 7.750 9.74e+05 ga 45647 ?-? 4.352 7.759 2.74e+06 ga 120339 ?-? 4.575 8.142 4.26e+06 ga 209212 ?-? 4.512 8.152 2.58e+06 ga 72892 ?-? 4.510 8.086 1.09e+07 ga 374989 ?-? 4.514 8.028 7.11e+06 ga 299701 ?-? 4.510 7.907 2.12e+06 ga 65735 ?-? 4.661 7.770 1.48e+06 ga 61332 ?-? 4.714 8.094 1.39e+07 ga 688716 ?-? 4.656 8.095 2.11e+06 ga 70664 ?-? 4.660 8.282 6.40e+06 ga 272790 ?-? 3.592 8.150 6.79e+05 ga 22053 ?-? 3.593 7.749 5.56e+06 ga 194991 ?-? 2.885 8.240 1.04e+06 ga 37452 ?-? 3.802 7.768 3.83e+06 ga 95810 ?-? 2.809 7.750 5.52e+06 ga 194934 ?-? 2.185 7.748 8.04e+05 ga 29866 ?-? 2.055 7.747 6.49e+06 ga 234956 ?-? 2.025 7.749 4.18e+06 ga 220453 ?-? 1.990 7.748 4.05e+06 ga 184555 ?-? 1.918 7.751 1.56e+07 ga 353533 ?-? 1.700 7.748 6.96e+05 ga 24550 ?-? 1.608 7.749 1.68e+06 ga 52380 ?-? 1.535 7.892 2.09e+07 ga 609677 ?-? 1.527 7.759 1.80e+07 ga 821986 ?-? 1.479 7.769 1.33e+07 ga 568055 ?-? 1.434 7.844 1.48e+07 ga 762289 ?-? 1.372 7.908 1.39e+06 ga 42044 ?-? 1.280 7.909 1.81e+06 ga 48762 ?-? 1.402 7.748 4.75e+06 ga 115511 ?-? 1.425 7.773 1.09e+06 ga 39979 ?-? 1.366 7.767 2.20e+06 ga 54773 ?-? 1.234 7.749 3.93e+06 ga 93442 ?-? 0.808 7.893 1.03e+07 ga 420999 ?-? 0.926 7.749 2.25e+06 ga 65084 ?-? 0.805 7.757 1.04e+06 ga 41520 ?-? 0.622 7.748 1.94e+06 ga 56847 ?-? 0.521 7.749 5.72e+05 ga 27181 ?-? 0.524 7.458 2.05e+06 ga 73582 ?-? 0.762 7.458 1.98e+06 ga 77082 ?-? 0.617 7.179 9.71e+05 ga 28873 ?-? 0.524 7.137 2.39e+06 ga 96754 ?-? 0.522 7.229 6.78e+05 ga 28300 ?-? 0.924 7.459 4.12e+06 ga 119485 ?-? 0.923 7.399 2.19e+06 ga 52281 ?-? 1.186 7.498 3.86e+06 ga 174949 ?-? 1.233 7.398 3.49e+06 ga 105658 ?-? 1.306 7.576 5.75e+06 ga 170841 ?-? 1.365 7.576 1.39e+06 ga 30721 ?-? 1.525 7.576 2.57e+06 ga 65658 ?-? 1.431 7.460 7.59e+05 ga 28461 ?-? 1.430 7.400 7.26e+05 ga 29044 ?-? 1.610 7.498 9.88e+05 ga 35587 ?-? 1.610 7.458 1.02e+07 ga 299921 ?-? 1.609 7.397 2.81e+06 ga 85548 ?-? 1.691 7.500 2.16e+06 ga 62711 ?-? 1.804 7.458 9.06e+06 ga 273677 ?-? 1.795 7.576 2.75e+06 ga 70294 ?-? 1.919 7.398 7.42e+06 ga 215867 ?-? 1.912 7.459 1.23e+06 ga 29802 ?-? 2.050 7.397 6.28e+05 ga 39680 ?-? 1.983 7.398 2.52e+06 ga 56999 ?-? 2.048 7.577 1.30e+06 ga 59632 ?-? 2.428 7.576 2.80e+06 ga 90876 ?-? 2.427 7.503 2.11e+06 ga 78424 ?-? 2.329 7.498 3.08e+06 ga 135979 ?-? 2.520 7.503 1.36e+06 ga 56392 ?-? 2.666 7.538 3.84e+06 ga 157613 ?-? 2.666 7.458 1.61e+06 ga 39525 ?-? 2.805 7.418 2.61e+06 ga 54833 ?-? 2.872 7.538 2.00e+06 ga 62433 ?-? 2.849 7.576 2.60e+06 ga 68386 ?-? 3.243 7.498 5.80e+06 ga 285870 ?-? 3.243 7.417 3.08e+06 ga 108018 ?-? 3.457 7.498 3.81e+06 ga 159406 ?-? 3.457 7.420 5.72e+06 ga 214506 ?-? 3.810 7.398 2.65e+06 ga 87721 ?-? 3.804 7.499 8.62e+05 ga 32046 ?-? 3.804 7.459 9.43e+05 ga 36632 ?-? 3.788 7.418 5.81e+06 ga 186716 ?-? 3.891 7.576 4.02e+06 ga 96649 ?-? 3.976 7.397 3.69e+06 ga 147045 ?-? 3.967 7.458 2.73e+06 ga 81486 ?-? 4.123 7.538 1.79e+06 ga 72634 ?-? 4.079 7.577 3.16e+06 ga 81007 ?-? 4.413 7.498 1.77e+06 ga 97136 ?-? 4.412 7.415 1.61e+06 ga 77516 ?-? 4.360 7.498 8.44e+05 ga 39912 ?-? 4.357 7.458 4.77e+06 ga 162364 ?-? 4.356 7.397 9.21e+05 ga 40156 ?-? 4.352 7.576 7.55e+06 ga 320432 ?-? 4.574 7.441 1.96e+06 ga 119768 ?-? 4.683 7.458 3.30e+06 ga 112866 ?-? 4.714 7.576 5.80e+06 ga 231774 ?-? 4.577 7.358 6.34e+05 ga 27101 ?-? 4.685 7.265 5.12e+06 ga 160263 ?-? 4.574 7.269 3.19e+06 ga 124826 ?-? 4.574 7.152 6.79e+05 ga 31324 ?-? 4.510 7.181 3.69e+06 ga 143684 ?-? 4.415 7.180 1.62e+06 ga 45635 ?-? 4.351 7.181 4.01e+06 ga 166210 ?-? 4.416 7.089 1.76e+06 ga 63732 ?-? 4.120 7.264 2.34e+06 ga 65822 ?-? 3.974 7.265 3.48e+06 ga 99162 ?-? 3.964 7.136 2.32e+06 ga 63737 ?-? 3.946 7.182 5.48e+06 ga 187073 ?-? 3.962 7.016 9.95e+06 ga 288358 ?-? 3.789 7.136 1.58e+06 ga 42408 ?-? 3.593 7.228 4.72e+06 ga 145599 ?-? 3.593 7.140 5.34e+06 ga 161797 ?-? 3.591 7.020 1.23e+06 ga 60906 ?-? 3.385 7.182 1.83e+07 ga 380395 ?-? 3.305 7.184 2.49e+06 ga 67319 ?-? 3.197 7.269 4.27e+06 ga 140612 ?-? 3.201 7.361 6.55e+05 ga 26747 ?-? 3.302 7.015 1.52e+06 ga 42061 ?-? 3.175 7.135 2.34e+06 ga 64165 ?-? 2.873 7.459 1.02e+06 ga 29775 ?-? 2.666 7.265 8.91e+06 ga 253037 ?-? 2.930 7.227 1.47e+06 ga 35885 ?-? 2.877 7.228 3.32e+06 ga 77860 ?-? 2.873 7.265 4.06e+06 ga 98641 ?-? 2.797 7.255 9.38e+05 ga 27018 ?-? 2.841 7.183 1.64e+06 ga 36972 ?-? 2.928 7.139 2.30e+06 ga 61750 ?-? 2.894 7.088 7.47e+06 ga 226974 ?-? 2.878 7.139 3.93e+06 ga 114935 ?-? 2.812 7.094 5.98e+06 ga 176890 ?-? 3.025 7.135 2.60e+06 ga 73848 ?-? 3.003 7.181 1.72e+07 ga 568211 ?-? 3.027 7.017 1.37e+07 ga 430719 ?-? 2.932 7.020 9.08e+05 ga 28153 ?-? 2.854 7.019 2.21e+06 ga 71819 ?-? 2.426 7.183 2.14e+06 ga 53747 ?-? 2.426 7.016 8.72e+05 ga 23821 ?-? 2.425 6.985 8.09e+05 ga 30817 ?-? 2.515 6.984 5.74e+05 ga 24093 ?-? 2.668 6.877 1.56e+06 ga 59815 ?-? 2.155 7.227 1.80e+06 ga 47852 ?-? 2.157 7.139 4.89e+06 ga 124382 ?-? 2.157 7.019 1.51e+06 ga 57998 ?-? 1.793 7.018 2.94e+06 ga 76581 ?-? 1.757 7.140 2.79e+06 ga 103352 ?-? 1.759 7.228 5.07e+06 ga 112786 ?-? 1.758 6.836 1.78e+06 ga 39991 ?-? 2.056 7.138 2.36e+06 ga 96788 ?-? 2.019 7.138 4.68e+06 ga 105993 ?-? 1.992 7.139 4.80e+06 ga 118048 ?-? 1.919 7.139 2.08e+06 ga 41039 ?-? 1.901 7.181 1.27e+06 ga 26680 ?-? 1.849 7.181 4.32e+06 ga 133209 ?-? 2.060 7.226 1.35e+06 ga 45790 ?-? 2.041 7.231 2.12e+06 ga 59754 ?-? 2.000 7.228 4.36e+06 ga 85596 ?-? 1.920 7.228 1.48e+06 ga 29224 ?-? 1.992 7.018 1.24e+06 ga 45766 ?-? 1.914 7.019 1.03e+06 ga 31477 ?-? 1.800 7.267 9.28e+05 ga 25890 ?-? 1.751 7.269 6.62e+05 ga 25580 ?-? 1.434 7.263 4.75e+06 ga 140411 ?-? 1.427 7.138 3.15e+06 ga 83417 ?-? 1.532 7.183 9.61e+05 ga 24716 ?-? 1.523 7.016 1.82e+06 ga 49211 ?-? 1.426 6.837 3.34e+06 ga 90506 ?-? 1.423 7.017 5.40e+06 ga 145441 ?-? 1.313 7.017 4.21e+06 ga 103865 ?-? 1.230 7.018 2.01e+06 ga 46564 ?-? 1.359 7.088 1.29e+06 ga 38070 ?-? 1.362 7.182 1.29e+06 ga 37463 ?-? 1.201 7.089 1.86e+06 ga 38055 ?-? 1.230 7.140 1.81e+06 ga 52178 ?-? 1.210 7.184 1.28e+06 ga 28185 ?-? 1.233 7.228 8.70e+05 ga 22875 ?-? 1.315 7.138 1.07e+06 ga 22067 ?-? 0.972 7.181 5.31e+06 ga 167646 ?-? 0.924 7.181 1.64e+06 ga 44995 ?-? 0.924 7.136 2.40e+06 ga 61108 ?-? 0.925 7.017 3.60e+06 ga 121217 ?-? 0.921 7.089 1.75e+06 ga 53181 ?-? 0.902 6.985 9.62e+05 ga 38904 ?-? 0.970 6.833 1.01e+06 ga 31941 ?-? 0.621 7.088 2.14e+06 ga 52298 ?-? 0.523 7.017 6.15e+06 ga 227620 ?-? 0.900 7.502 9.50e+05 ga 44507 ?-? 0.938 7.499 2.28e+06 ga 63814 ?-? 0.776 7.416 8.71e+05 ga 25773 ?-? 0.620 7.419 1.11e+06 ga 22025 ?-? 1.794 7.138 2.99e+06 ga 76284 ?-? 2.957 7.268 3.94e+06 ga 123650 ?-? 2.806 7.136 1.83e+06 ga 39017 ?-? 2.872 6.877 7.33e+05 ga 31296 ?-? 3.174 7.016 1.57e+07 ga 388886 ?-? 3.982 6.836 3.27e+06 ga 105463 ?-? 3.984 6.655 3.50e+06 ga 129343 ?-? 3.977 6.566 4.52e+06 ga 228320 ?-? 3.809 6.566 1.20e+06 ga 53252 ?-? 3.382 6.650 1.59e+06 ga 33202 ?-? 3.304 6.651 5.12e+06 ga 143209 ?-? 3.175 6.653 4.05e+06 ga 89816 ?-? 3.024 6.653 7.36e+06 ga 183574 ?-? 2.934 6.654 1.07e+06 ga 27978 ?-? 2.848 6.651 3.32e+06 ga 70892 ?-? 2.427 6.652 2.95e+06 ga 66572 ?-? 2.155 6.653 2.43e+06 ga 56805 ?-? 1.917 6.566 2.24e+06 ga 84715 ?-? 1.853 6.654 1.38e+06 ga 36448 ?-? 1.761 6.656 1.68e+06 ga 42170 ?-? 1.690 6.655 8.77e+05 ga 25775 ?-? 1.660 6.657 1.52e+06 ga 28844 ?-? 1.609 6.566 1.02e+06 ga 32762 ?-? 1.533 6.653 3.52e+06 ga 66298 ?-? 1.434 6.566 1.08e+06 ga 42704 ?-? 1.426 6.656 2.14e+06 ga 60205 ?-? 1.304 6.654 1.30e+06 ga 30381 ?-? 1.233 6.566 1.26e+06 ga 43496 ?-? 1.141 6.653 9.79e+05 ga 26250 ?-? 0.966 6.653 4.66e+06 ga 140257 ?-? 0.922 6.653 1.32e+06 ga 41290 ?-? 0.895 6.568 1.04e+06 ga 48159 ?-? 0.801 6.654 3.08e+06 ga 96686 ?-? 0.800 6.836 2.86e+06 ga 90788 ?-? 0.927 6.564 8.80e+05 ga 34962 ?-? 1.464 6.654 1.60e+06 ga 46458 ?-? 3.788 6.415 1.71e+06 ga 51258 ?-? 3.947 6.397 4.89e+06 ga 150831 ?-? 4.122 6.877 8.41e+05 ga 35688 ?-? 4.210 6.398 8.14e+06 ga 233849 ?-? 4.209 6.651 7.78e+05 ga 27022 ?-? 4.507 6.654 9.40e+05 ga 29647 ?-? 3.953 6.652 2.78e+06 ga 80723 ?-? 2.847 6.398 9.57e+06 ga 276276 ?-? 2.428 6.397 9.68e+06 ga 252334 ?-? 2.158 6.398 4.37e+06 ga 116436 ?-? 1.186 6.414 1.25e+06 ga 27967 ?-? 1.404 6.409 2.00e+06 ga 47831 ?-? 1.543 6.397 5.05e+06 ga 109248 ?-? 0.968 6.397 1.37e+06 ga 38862 ?-? 0.921 6.401 7.83e+05 ga 26386 ?-? 0.804 6.401 1.54e+06 ga 50168 ?-? 0.621 6.416 1.99e+06 ga 44403 ?-? -0.012 6.837 1.26e+06 ga 54213 ?-? -0.012 6.654 2.93e+06 ga 97802 ?-? -0.013 6.398 2.28e+06 ga 92240 ?-? 3.175 5.855 1.61e+06 ga 36237 ?-? 3.025 5.859 1.41e+06 ga 37234 ?-? 3.304 5.860 1.02e+06 ga 23140 ?-? 5.857 7.185 1.60e+06 ga 69420 ?-? 5.857 7.137 8.53e+05 ga 26907 ?-? 5.855 7.017 3.26e+06 ga 97180 ?-? 5.855 6.653 1.38e+07 ga 313624 ?-? 6.397 6.650 2.71e+07 ga 882536 ?-? 6.396 6.832 3.10e+06 ga 112435 ?-? 6.396 7.020 9.95e+05 ga 51141 ?-? 6.395 7.182 3.02e+06 ga 102655 ?-? 6.397 7.143 2.30e+06 ga 89973 ?-? 6.565 7.398 5.54e+07 ga 2558873 ?-? 6.410 7.497 7.66e+05 ga 33188 ?-? 6.653 7.184 3.58e+07 ga 1569222 ?-? 6.576 7.183 1.76e+06 ga 44404 ?-? 6.652 7.140 2.57e+06 ga 82912 ?-? 6.568 7.087 3.24e+06 ga 68695 ?-? 6.654 6.832 3.61e+07 ga 1452921 ?-? 6.876 7.537 7.22e+07 ga 3825562 ?-? 6.984 7.502 5.16e+07 ga 2905390 ?-? 7.018 7.135 5.92e+07 ga 2606008 ?-? 7.022 7.224 5.24e+06 ga 267135 ?-? 7.140 7.227 7.24e+07 ga 2110781 ?-? 7.095 7.750 5.34e+07 ga 2517314 ?-? 7.018 7.844 1.69e+06 ga 70965 ?-? 7.263 7.844 4.86e+06 ga 215701 ?-? 7.181 7.910 2.95e+06 ga 131312 ?-? 7.262 7.459 5.62e+06 ga 214648 ?-? 7.270 7.358 7.87e+07 ga 3425687 ?-? 7.403 7.753 1.82e+06 ga 71095 ?-? 7.438 8.144 1.94e+06 ga 62945 ?-? 7.497 8.051 5.57e+06 ga 270362 ?-? 7.424 8.051 1.28e+06 ga 48744 ?-? 7.227 8.459 1.46e+06 ga 64527 ?-? 7.136 8.459 8.70e+05 ga 40435 ?-? 7.573 8.432 1.27e+06 ga 29099 ?-? 7.574 8.234 7.44e+06 ga 259509 ?-? 7.769 8.283 6.04e+06 ga 268465 ?-? 7.579 8.093 8.24e+05 ga 33785 ?-? 7.750 8.013 7.18e+06 ga 266105 ?-? 7.758 7.906 8.24e+06 ga 347847 ?-? 7.893 8.432 1.22e+07 ga 304175 ?-? 7.893 8.243 1.65e+06 ga 51753 ?-? 8.012 8.239 6.09e+06 ga 266614 ?-? 8.036 8.148 1.21e+07 ga 300874 ?-? 8.156 8.461 1.90e+06 ga 67339 ?-? 8.240 8.459 4.75e+06 ga 208156 ?-? 8.236 8.433 8.22e+06 ga 280871 ?-? 6.412 8.051 3.77e+06 ga 131090 ?-? 6.413 7.748 1.00e+07 ga 250702 ?-? 6.397 8.433 4.30e+06 ga 188399 ?-? 6.652 8.438 9.61e+05 ga 29969 ?-? 7.151 7.441 3.89e+07 ga 2460576 ?-? 6.395 7.894 7.88e+05 ga 25876 ?-? 4.716 0.923 8.71e+05 ga 36727 ?-? 4.713 1.308 2.05e+06 ga 66343 ?-? 4.701 1.361 4.57e+06 ga 130292 ?-? 4.661 1.362 1.75e+07 ga 693496 ?-? 4.712 1.478 1.81e+06 ga 58690 ?-? 4.707 1.517 1.26e+06 ga 34346 ?-? 4.659 1.477 7.62e+05 ga 26107 ?-? 4.691 1.432 1.39e+06 ga 39641 ?-? 4.713 1.798 5.36e+06 ga 163856 ?-? 4.682 2.670 5.47e+06 ga 209795 ?-? 4.618 4.392 1.12e+07 ga 276226 ?-? 4.659 4.508 1.02e+07 ga 217932 ?-? 4.620 4.110 1.46e+07 ga 1 ?-? 4.682 2.873 6.74e+06 ga 1 ?-? 4.709 2.052 4.65e+06 ga 273419 ?-? 4.515 0.810 8.14e+05 ga 37447 ?-? 4.359 0.524 1.69e+06 ga 60367 ?-? 4.357 0.761 1.74e+07 ga 565901 ?-? 4.326 0.791 9.51e+06 ga 355269 ?-? 4.358 0.927 4.22e+06 ga 131588 ?-? 4.262 0.983 7.06e+06 ga 261648 ?-? 4.360 1.185 2.74e+06 ga 92631 ?-? 4.353 1.284 2.08e+06 ga 65208 ?-? 4.304 1.134 9.78e+05 ga 30899 ?-? 4.508 1.361 1.29e+07 ga 594824 ?-? 4.512 1.529 9.09e+06 ga 317197 ?-? 4.517 1.706 1.96e+06 ga 56242 ?-? 4.351 1.367 2.31e+06 ga 70692 ?-? 4.324 1.417 4.55e+06 ga 130816 ?-? 4.321 1.477 9.92e+06 ga 204249 ?-? 4.311 1.453 5.91e+06 ga 224417 ?-? 4.306 1.541 2.84e+06 ga 111721 ?-? 4.359 1.693 2.12e+06 ga 76586 ?-? 4.358 1.611 4.05e+06 ga 123638 ?-? 4.303 1.703 6.54e+06 ga 178498 ?-? 4.305 1.661 6.32e+06 ga 157782 ?-? 4.411 1.698 9.93e+05 ga 36936 ?-? 4.415 1.788 4.72e+06 ga 132886 ?-? 4.414 1.898 2.68e+06 ga 75071 ?-? 4.358 1.802 2.21e+06 ga 62793 ?-? 4.350 1.921 4.39e+06 ga 145150 ?-? 4.351 1.885 5.81e+06 ga 172136 ?-? 4.262 1.852 1.22e+07 ga 424000 ?-? 4.415 2.183 1.11e+07 ga 238486 ?-? 4.417 2.145 1.15e+07 ga 308051 ?-? 4.359 2.332 9.71e+06 ga 303339 ?-? 4.416 2.509 1.66e+06 ga 44371 ?-? 4.511 2.808 1.48e+07 ga 406785 ?-? 4.416 2.881 4.11e+06 ga 112412 ?-? 4.416 2.766 7.46e+06 ga 362984 ?-? 4.421 2.728 5.44e+06 ga 204455 ?-? 4.413 2.790 4.99e+06 ga 190914 ?-? 3.196 4.572 9.22e+05 ga 66843 ?-? 4.358 3.180 9.04e+06 ga 264767 ?-? 4.358 3.809 2.05e+07 ga 612409 ?-? 4.398 4.108 5.34e+07 ga 1236219 ?-? 4.413 3.456 1.43e+07 ga 1 ?-? 3.383 4.415 2.99e+06 ga 1 ?-? 4.414 3.246 1.24e+07 ga 1 ?-? 4.418 3.001 3.45e+06 ga 1 ?-? 4.514 2.676 1.05e+07 ga 1 ?-? 4.415 2.424 1.07e+06 ga 29364 ?-? 4.351 2.430 6.82e+05 ga 28489 ?-? 3.962 0.806 3.20e+06 ga 69686 ?-? 3.960 0.763 1.52e+06 ga 55359 ?-? 3.959 0.526 6.98e+06 ga 269857 ?-? 3.805 0.762 5.22e+06 ga 158343 ?-? 3.795 0.523 9.14e+05 ga 36370 ?-? 3.790 0.795 1.47e+06 ga 40518 ?-? 3.790 0.628 2.50e+06 ga 69837 ?-? 3.960 0.925 2.84e+06 ga 95840 ?-? 3.945 0.966 5.72e+06 ga 193458 ?-? 3.810 0.936 9.07e+06 ga 308601 ?-? 3.809 0.901 6.77e+06 ga 201485 ?-? 3.595 0.810 1.24e+07 ga 497201 ?-? 3.593 0.526 1.80e+06 ga 81976 ?-? 3.809 1.197 1.16e+06 ga 38567 ?-? 3.593 1.200 9.03e+05 ga 32997 ?-? 3.592 1.232 2.20e+06 ga 65694 ?-? 4.177 1.549 2.51e+06 ga 70692 ?-? 4.177 1.420 3.18e+06 ga 85751 ?-? 4.122 1.475 2.00e+07 ga 607878 ?-? 4.112 1.361 1.43e+06 ga 45704 ?-? 4.101 1.528 2.20e+07 ga 1080536 ?-? 4.101 1.435 1.01e+07 ga 307711 ?-? 3.979 1.660 1.42e+06 ga 41963 ?-? 3.976 1.433 3.46e+07 ga 686451 ?-? 3.973 1.635 1.43e+06 ga 32383 ?-? 3.962 1.613 1.40e+06 ga 32570 ?-? 3.951 1.537 3.11e+06 ga 68017 ?-? 3.947 1.368 8.93e+05 ga 32824 ?-? 3.811 1.615 3.48e+06 ga 118230 ?-? 3.797 1.472 2.60e+06 ga 68638 ?-? 3.794 1.434 4.66e+06 ga 112747 ?-? 3.790 1.406 4.11e+06 ga 119764 ?-? 3.960 1.319 1.97e+06 ga 55475 ?-? 3.979 1.763 5.70e+06 ga 144175 ?-? 3.977 1.700 1.34e+06 ga 42242 ?-? 3.810 1.701 1.16e+07 ga 365955 ?-? 3.593 1.531 2.64e+06 ga 112835 ?-? 4.174 1.701 1.78e+06 ga 48571 ?-? 4.171 2.033 5.42e+06 ga 184582 ?-? 4.120 2.030 1.31e+07 ga 369905 ?-? 4.120 1.919 2.67e+06 ga 82782 ?-? 4.119 1.879 2.85e+06 ga 95298 ?-? 4.113 1.763 2.40e+06 ga 73926 ?-? 3.980 2.010 2.97e+06 ga 81350 ?-? 3.980 1.863 5.56e+06 ga 151334 ?-? 3.980 2.028 3.10e+06 ga 94455 ?-? 3.960 1.802 6.52e+06 ga 158302 ?-? 3.811 1.916 1.97e+06 ga 66569 ?-? 3.809 2.000 3.96e+06 ga 121026 ?-? 3.587 2.031 3.74e+06 ga 92935 ?-? 3.588 1.994 4.96e+06 ga 139078 ?-? 3.590 1.919 2.86e+06 ga 92623 ?-? 4.164 2.505 1.52e+06 ga 56989 ?-? 4.165 2.192 8.01e+06 ga 248449 ?-? 4.121 2.354 3.66e+06 ga 113962 ?-? 4.117 2.419 5.96e+06 ga 169429 ?-? 4.112 2.515 3.15e+06 ga 93066 ?-? 4.112 2.182 4.72e+06 ga 127302 ?-? 3.806 2.328 1.63e+06 ga 46007 ?-? 4.260 2.684 9.10e+05 ga 34616 ?-? 4.116 2.932 1.10e+06 ga 38383 ?-? 4.119 2.863 1.91e+06 ga 74105 ?-? 4.114 2.886 1.11e+06 ga 43043 ?-? 3.957 3.038 6.52e+06 ga 232737 ?-? 3.952 3.015 8.25e+06 ga 321316 ?-? 3.950 2.991 3.96e+06 ga 199639 ?-? 3.789 2.813 4.66e+06 ga 140660 ?-? 3.808 3.178 2.91e+07 ga 835781 ?-? 3.946 3.372 5.65e+06 ga 167165 ?-? 4.102 3.802 1.20e+07 ga 503320 ?-? 4.102 3.766 1.14e+07 ga 370134 ?-? 4.080 3.901 4.44e+07 ga 1847361 ?-? 3.962 3.891 1.17e+08 ga 2812089 ?-? 3.884 3.872 1.54e+08 ga 3106889 ?-? 4.080 3.881 6.02e+06 ga 991507 ?-? 3.800 3.763 1.82e+08 ga 5244956 ?-? 3.957 3.155 3.43e+06 ga 1 ?-? 4.208 2.849 8.78e+06 ga 1 ?-? 4.120 2.670 5.85e+06 ga 1 ?-? 4.209 2.415 4.10e+06 ga 1 ?-? 4.161 2.304 5.08e+06 ga 1 ?-? 3.973 1.475 3.40e+06 ga 91309 ?-? 3.812 2.065 7.02e+06 ga 339988 ?-? 3.798 1.788 1.44e+06 ga 31265 ?-? 3.594 1.556 2.07e+06 ga 106149 ?-? 3.594 2.874 1.08e+06 ga 42398 ?-? 3.305 3.035 3.32e+06 ga 102131 ?-? 3.307 3.196 2.81e+06 ga 81567 ?-? 3.301 3.174 4.19e+06 ga 156427 ?-? 3.300 3.158 4.21e+06 ga 104796 ?-? 3.193 2.972 3.18e+07 ga 1038779 ?-? 3.175 3.034 5.10e+07 ga 1306570 ?-? 3.298 2.898 3.31e+06 ga 94852 ?-? 3.385 1.852 1.21e+06 ga 31070 ?-? 2.999 1.850 3.73e+06 ga 98839 ?-? 3.181 1.611 2.00e+06 ga 44569 ?-? 3.184 1.592 1.15e+06 ga 34439 ?-? 3.181 1.672 5.42e+06 ga 137782 ?-? 3.304 1.359 3.28e+06 ga 97442 ?-? 3.305 1.215 2.69e+06 ga 72583 ?-? 3.179 1.188 1.59e+06 ga 39592 ?-? 3.185 1.470 1.96e+06 ga 46437 ?-? 3.183 1.433 2.75e+06 ga 79726 ?-? 3.183 1.404 1.80e+06 ga 65410 ?-? 3.304 0.919 1.51e+06 ga 34854 ?-? 3.182 0.925 4.50e+06 ga 123044 ?-? 3.180 0.761 4.80e+06 ga 177853 ?-? 3.304 0.627 1.70e+06 ga 42089 ?-? 3.179 0.620 1.10e+06 ga 28302 ?-? 3.180 0.525 1.81e+06 ga 44593 ?-? 3.386 3.002 3.36e+07 ga 1 ?-? 3.456 3.248 4.38e+07 ga 1 ?-? 3.597 2.893 1.03e+06 ga 58166 ?-? 3.378 3.308 7.74e+06 ga 151712 ?-? 2.871 2.683 4.71e+07 ga 1250727 ?-? 2.879 2.157 8.06e+06 ga 202403 ?-? 2.508 2.312 3.63e+07 ga 914949 ?-? 2.421 2.350 9.03e+07 ga 2396902 ?-? 2.517 2.183 6.63e+06 ga 188820 ?-? 2.502 2.205 7.05e+06 ga 184992 ?-? 2.419 2.196 6.84e+06 ga 178303 ?-? 2.339 2.024 4.13e+06 ga 101300 ?-? 2.805 1.850 7.69e+06 ga 167590 ?-? 2.675 1.850 3.96e+06 ga 99394 ?-? 2.875 1.899 2.76e+06 ga 79670 ?-? 2.929 1.767 8.13e+06 ga 318644 ?-? 2.882 1.768 5.04e+06 ga 134815 ?-? 2.879 1.793 4.91e+06 ga 129700 ?-? 2.900 1.718 4.49e+06 ga 170098 ?-? 2.940 1.652 2.91e+06 ga 94355 ?-? 2.918 1.617 2.78e+06 ga 88991 ?-? 2.871 1.539 6.46e+06 ga 142687 ?-? 2.869 1.454 1.10e+07 ga 277735 ?-? 2.787 1.443 3.74e+06 ga 95624 ?-? 2.921 1.411 1.39e+06 ga 64806 ?-? 2.920 1.362 3.50e+06 ga 94973 ?-? 3.026 1.520 1.35e+06 ga 32713 ?-? 3.026 1.428 1.28e+06 ga 31670 ?-? 3.023 1.483 1.24e+06 ga 32408 ?-? 3.027 1.312 1.54e+06 ga 34007 ?-? 2.923 1.279 1.34e+06 ga 30251 ?-? 2.845 1.313 2.11e+06 ga 45843 ?-? 2.810 1.354 2.53e+06 ga 61282 ?-? 2.889 1.214 1.33e+06 ga 35811 ?-? 2.872 1.139 2.60e+06 ga 64442 ?-? 2.812 1.210 1.41e+06 ga 36173 ?-? 3.024 0.924 1.10e+06 ga 32355 ?-? 2.884 0.927 2.21e+06 ga 44782 ?-? 2.833 0.921 3.14e+06 ga 82664 ?-? 2.672 0.807 1.45e+06 ga 43074 ?-? 2.518 0.939 1.78e+06 ga 48294 ?-? 2.429 0.937 1.29e+06 ga 43293 ?-? 2.901 0.644 1.03e+06 ga 49683 ?-? 2.888 0.623 2.12e+06 ga 65646 ?-? 2.819 0.635 1.66e+06 ga 47186 ?-? 2.809 0.610 1.75e+06 ga 44296 ?-? 2.824 0.761 1.99e+06 ga 44906 ?-? 2.792 0.789 1.69e+06 ga 35811 ?-? 2.787 0.765 1.62e+06 ga 35790 ?-? 2.858 0.806 1.20e+06 ga 34953 ?-? 2.332 1.192 1.75e+07 ga 466933 ?-? 2.332 1.678 3.37e+06 ga 74636 ?-? 2.137 1.788 3.57e+07 ga 764988 ?-? 2.144 1.900 1.95e+07 ga 388554 ?-? 2.300 2.197 4.73e+07 ga 1095922 ?-? 2.065 1.672 2.46e+07 ga 581078 ?-? 2.057 1.308 4.90e+06 ga 165880 ?-? 1.916 1.232 1.27e+07 ga 249544 ?-? 1.795 1.303 7.58e+06 ga 183256 ?-? 1.875 1.367 7.48e+06 ga 170569 ?-? 1.754 1.424 2.08e+07 ga 593230 ?-? 1.701 1.565 3.20e+07 ga 897460 ?-? 1.521 1.317 3.44e+07 ga 763031 ?-? 1.536 1.131 5.47e+06 ga 120824 ?-? 1.455 1.139 2.21e+07 ga 511827 ?-? 1.673 1.176 5.94e+06 ga 113810 ?-? 1.358 1.215 3.37e+07 ga 715486 ?-? 1.698 0.937 9.66e+06 ga 296255 ?-? 1.700 0.900 8.52e+06 ga 320480 ?-? 1.796 0.924 7.53e+06 ga 189637 ?-? 1.847 0.970 2.30e+07 ga 650767 ?-? 1.911 0.930 2.66e+06 ga 67664 ?-? 1.803 0.765 1.69e+07 ga 542751 ?-? 1.607 0.762 4.70e+06 ga 126360 ?-? 1.539 0.815 1.55e+07 ga 483981 ?-? 1.405 0.622 1.08e+07 ga 224846 ?-? 1.195 0.616 2.62e+06 ga 57645 ?-? 0.922 0.524 1.38e+07 ga 469885 ?-? 0.759 0.525 1.84e+07 ga 638300 ?-? 1.415 0.920 1.64e+07 ga 666347 ?-? 1.313 0.919 2.12e+07 ga 567821 ?-? 1.612 0.949 1.42e+07 ga 529619 ?-? 1.609 0.921 2.26e+07 ga 581520 ?-? 1.912 0.528 2.39e+06 ga 61294 ?-? 1.802 0.525 1.74e+07 ga 468278 ?-? 1.609 0.525 1.02e+07 ga 246916 ?-? 1.416 0.526 5.21e+06 ga 178131 ?-? 1.327 0.526 2.02e+06 ga 70449 ?-? 1.296 0.527 2.81e+06 ga 70680 ?-? 3.003 0.977 2.44e+06 ga 1 ?-? 2.677 0.978 7.19e+06 ga 1 ?-? 2.803 0.969 5.49e+06 ga 1 ?-? 2.845 2.431 4.77e+07 ga 1 ?-? 2.516 2.431 7.57e+07 ga 1759625 ?-? 1.892 1.795 5.63e+07 ga 1171740 ?-? 1.861 1.768 5.34e+07 ga 1009910 ?-? 2.013 1.863 3.13e+07 ga 1086213 ?-? 2.046 1.797 2.52e+07 ga 1115608 ?-? 2.076 1.796 1.25e+07 ga 563930 ?-? 1.699 1.418 7.94e+06 ga 241762 ?-? 1.910 1.366 7.46e+06 ga 146184 ?-? 1.700 1.136 2.06e+06 ga 115990 ?-? 1.658 1.135 3.04e+06 ga 99228 ?-? 1.459 0.918 1.15e+07 ga 221083 ?-? 1.546 0.968 1.96e+06 ga 72282 ?-? 1.464 0.800 8.36e+06 ga 297897 ?-? 1.422 0.801 6.56e+06 ga 320346 ?-? 1.456 0.763 4.14e+06 ga 135367 ?-? 1.418 0.760 6.20e+06 ga 200248 ?-? 1.786 0.800 2.46e+06 ga 56061 ?-? 1.684 0.805 2.67e+06 ga 72247 ?-? 0.919 0.625 1.03e+07 ga 311956 ?-? 0.807 -0.011 2.01e+07 ga 656777 ?-? 1.541 -0.011 1.25e+07 ga 324565 ?-? 1.705 -0.008 1.51e+06 ga 62656 ?-? 1.449 -0.006 2.16e+06 ga 111994 ?-? 3.595 -0.011 6.84e+06 ga 236523 ?-? 4.209 -0.012 9.87e+05 ga 35372 ?-? 3.950 -0.008 6.43e+05 ga 26013 ; 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 . . . 4.671 . . 31271 1 2 . . H 1 H . 'not observed' 12.02 ppm . . . 4.671 . . 31271 1 stop_ save_