data_31273 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31273 _Entry.Title ; Backbone Modification in the Villin Headpiece Miniprotein: HP35 with ACPC at Position 29 ; _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. . . . 31273 2 R. David R. M. . . 31273 3 D. Amin D. M. . . 31273 4 S. Osborne S. W.J. . . 31273 5 W. Horne W. S. . . 31273 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'STRUCTURAL PROTEIN' . 31273 'heterogeneous backbone' . 31273 miniprotein . 31273 proteomimetic . 31273 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31273 spectral_peak_list 1 31273 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 263 31273 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 . 31273 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9YM2 'BMRB Entry Tracking System' 31273 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31273 _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. . . . 31273 1 2 R. David R. M. . . 31273 1 3 D. Amin D. M. . . 31273 1 4 S. Osborne S. W.J. . . 31273 1 5 W. Horne W. S. . . 31273 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31273 _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 . . . . . . 31273 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31273 _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 PLWKQQNLXKEKGLFX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 36 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4026.638 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . LEU . 31273 1 2 . SER . 31273 1 3 . ASP . 31273 1 4 . GLU . 31273 1 5 . ASP . 31273 1 6 . PHE . 31273 1 7 . LYS . 31273 1 8 . ALA . 31273 1 9 . VAL . 31273 1 10 . PHE . 31273 1 11 . GLY . 31273 1 12 . NLE . 31273 1 13 . THR . 31273 1 14 . ARG . 31273 1 15 . SER . 31273 1 16 . ALA . 31273 1 17 . PHE . 31273 1 18 . ALA . 31273 1 19 . ASN . 31273 1 20 . LEU . 31273 1 21 . PRO . 31273 1 22 . LEU . 31273 1 23 . TRP . 31273 1 24 . LYS . 31273 1 25 . GLN . 31273 1 26 . GLN . 31273 1 27 . ASN . 31273 1 28 . LEU . 31273 1 29 . XCP . 31273 1 30 . LYS . 31273 1 31 . GLU . 31273 1 32 . LYS . 31273 1 33 . GLY . 31273 1 34 . LEU . 31273 1 35 . PHE . 31273 1 36 . NH2 . 31273 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 31273 1 . SER 2 2 31273 1 . ASP 3 3 31273 1 . GLU 4 4 31273 1 . ASP 5 5 31273 1 . PHE 6 6 31273 1 . LYS 7 7 31273 1 . ALA 8 8 31273 1 . VAL 9 9 31273 1 . PHE 10 10 31273 1 . GLY 11 11 31273 1 . NLE 12 12 31273 1 . THR 13 13 31273 1 . ARG 14 14 31273 1 . SER 15 15 31273 1 . ALA 16 16 31273 1 . PHE 17 17 31273 1 . ALA 18 18 31273 1 . ASN 19 19 31273 1 . LEU 20 20 31273 1 . PRO 21 21 31273 1 . LEU 22 22 31273 1 . TRP 23 23 31273 1 . LYS 24 24 31273 1 . GLN 25 25 31273 1 . GLN 26 26 31273 1 . ASN 27 27 31273 1 . LEU 28 28 31273 1 . XCP 29 29 31273 1 . LYS 30 30 31273 1 . GLU 31 31 31273 1 . LYS 32 32 31273 1 . GLY 33 33 31273 1 . LEU 34 34 31273 1 . PHE 35 35 31273 1 . NH2 36 36 31273 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 31273 _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 . . . . . . . . . . . . . 31273 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 31273 _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' . . . . . . . . . . . . . . . . 31273 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 31273 _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 31273 NH2 N SMILES ACDLabs 10.04 31273 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 31273 NH2 [NH2] SMILES CACTVS 3.341 31273 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 31273 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 31273 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31273 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 31273 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 . 31273 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 31273 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 31273 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 . 31273 NH2 2 . SING N HN2 N N 2 . 31273 NH2 stop_ save_ save_chem_comp_NLE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NLE _Chem_comp.Entry_ID 31273 _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 31273 NLE CCCC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31273 NLE CCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 31273 NLE CCCC[CH](N)C(O)=O SMILES CACTVS 3.341 31273 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 31273 NLE LRQKBLKVPFOOQJ-YFKPBYRVSA-N InChIKey InChI 1.03 31273 NLE O=C(O)C(N)CCCC SMILES ACDLabs 10.04 31273 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 31273 NLE L-norleucine 'SYSTEMATIC NAME' ACDLabs 10.04 31273 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 . 31273 NLE CA CA CA CA . C . . S 0 . . . 1 N N . . . . 15.812 . 40.611 . 17.285 . 0.763 0.319 0.492 2 . 31273 NLE C C C C . C . . N 0 . . . 1 N N . . . . 16.773 . 41.690 . 16.789 . 2.084 -0.218 0.003 3 . 31273 NLE O O O O . O . . N 0 . . . 1 N N . . . . 16.479 . 42.322 . 15.753 . 2.747 0.426 -0.776 4 . 31273 NLE OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 17.818 . 41.883 . 17.441 . 2.524 -1.411 0.433 5 . 31273 NLE CB CB CB CB . C . . N 0 . . . 1 N N . . . . 14.816 . 41.205 . 18.283 . -0.375 -0.340 -0.289 6 . 31273 NLE CG CG CG CG . C . . N 0 . . . 1 N N . . . . 13.697 . 40.254 . 18.678 . -1.718 0.110 0.290 7 . 31273 NLE CD CD CD CD . C . . N 0 . . . 1 N N . . . . 12.730 . 40.911 . 19.645 . -2.857 -0.549 -0.491 8 . 31273 NLE CE CE CE CE . C . . N 0 . . . 1 N N . . . . 11.636 . 39.956 . 20.071 . -4.200 -0.099 0.087 9 . 31273 NLE H H H 1HN . H . . N 0 . . . 1 N N . . . . 16.728 . 38.807 . 17.216 . 0.822 2.004 -0.689 10 . 31273 NLE HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N Y . . . . 17.429 . 39.863 . 18.245 . -0.129 2.166 0.666 11 . 31273 NLE HA HA HA HA . H . . N 0 . . . 1 N N . . . . 15.250 . 40.215 . 16.426 . 0.652 0.097 1.553 12 . 31273 NLE HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 18.329 . 42.568 . 17.026 . 3.377 -1.713 0.092 13 . 31273 NLE HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 15.369 . 41.477 . 19.194 . -0.315 -0.046 -1.337 14 . 31273 NLE HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 14.345 . 42.069 . 17.792 . -0.290 -1.424 -0.211 15 . 31273 NLE HG2 HG2 HG2 1HG . H . . N 0 . . . 1 N N . . . . 13.147 . 39.956 . 17.773 . -1.779 -0.184 1.338 16 . 31273 NLE HG3 HG3 HG3 2HG . H . . N 0 . . . 1 N N . . . . 14.143 . 39.379 . 19.173 . -1.803 1.194 0.211 17 . 31273 NLE HD2 HD2 HD2 1HD . H . . N 0 . . . 1 N N . . . . 13.286 . 41.234 . 20.538 . -2.796 -0.255 -1.539 18 . 31273 NLE HD3 HD3 HD3 2HD . H . . N 0 . . . 1 N N . . . . 12.263 . 41.768 . 19.138 . -2.772 -1.633 -0.413 19 . 31273 NLE HE1 HE1 HE1 1HE . H . . N 0 . . . 1 N N . . . . 11.747 . 39.724 . 21.141 . -4.284 0.985 0.009 20 . 31273 NLE HE2 HE2 HE2 2HE . H . . N 0 . . . 1 N N . . . . 10.655 . 40.422 . 19.897 . -5.011 -0.568 -0.469 21 . 31273 NLE HE3 HE3 HE3 3HE . H . . N 0 . . . 1 N N . . . . 11.711 . 39.028 . 19.485 . -4.260 -0.393 1.135 22 . 31273 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 . 31273 NLE 2 . SING N H N N 2 . 31273 NLE 3 . SING N HN2 N N 3 . 31273 NLE 4 . SING CA C N N 4 . 31273 NLE 5 . SING CA CB N N 5 . 31273 NLE 6 . SING CA HA N N 6 . 31273 NLE 7 . DOUB C O N N 7 . 31273 NLE 8 . SING C OXT N N 8 . 31273 NLE 9 . SING OXT HXT N N 9 . 31273 NLE 10 . SING CB CG N N 10 . 31273 NLE 11 . SING CB HB2 N N 11 . 31273 NLE 12 . SING CB HB3 N N 12 . 31273 NLE 13 . SING CG CD N N 13 . 31273 NLE 14 . SING CG HG2 N N 14 . 31273 NLE 15 . SING CG HG3 N N 15 . 31273 NLE 16 . SING CD CE N N 16 . 31273 NLE 17 . SING CD HD2 N N 17 . 31273 NLE 18 . SING CD HD3 N N 18 . 31273 NLE 19 . SING CE HE1 N N 19 . 31273 NLE 20 . SING CE HE2 N N 20 . 31273 NLE 21 . SING CE HE3 N N 21 . 31273 NLE stop_ save_ save_chem_comp_XCP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_XCP _Chem_comp.Entry_ID 31273 _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 31273 XCP C1C[C@@H]([C@H](C1)N)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 31273 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 31273 XCP JWYOAMOZLZXDER-WHFBIAKZSA-N InChIKey InChI 1.03 31273 XCP N[C@H]1CCC[C@@H]1C(O)=O SMILES_CANONICAL CACTVS 3.370 31273 XCP N[CH]1CCC[CH]1C(O)=O SMILES CACTVS 3.370 31273 XCP O=C(O)C1CCCC1N SMILES ACDLabs 12.01 31273 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 31273 XCP '(1S,2S)-2-azanylcyclopentane-1-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 31273 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 . 31273 XCP CB CB CB CB . C . . S 0 . . . 1 N N . . . . 12.055 . -2.006 . -8.233 . -0.862 -0.785 -0.217 2 . 31273 XCP CG CG CG CG . C . . N 0 . . . 1 N N . . . . 12.162 . -0.600 . -7.637 . -2.148 0.011 -0.496 3 . 31273 XCP CD CD CD CD . C . . N 0 . . . 1 N N . . . . 13.419 . 0.010 . -8.264 . -1.898 1.445 0.014 4 . 31273 XCP CE CE CE CE . C . . N 0 . . . 1 N N . . . . 14.318 . -1.184 . -8.704 . -0.357 1.592 -0.005 5 . 31273 XCP CA CA CA CA . C . . S 0 . . . 1 N N . . . . 13.549 . -2.473 . -8.338 . 0.126 0.193 0.452 6 . 31273 XCP C C C C . C . . N 0 . . . 1 N N . . . . 13.812 . -3.594 . -9.349 . 1.531 -0.064 -0.029 7 . 31273 XCP O O O O . O . . N 0 . . . 1 N N . . . . 13.712 . -3.408 . -10.526 . 1.754 -0.985 -0.778 8 . 31273 XCP HN HN HN HN . H . . N 0 . . . 1 N N . . . . 11.239 . -3.843 . -7.895 . -1.812 -2.545 0.272 9 . 31273 XCP HB HB HB HB . H . . N 0 . . . 1 N N . . . . 11.640 . -1.933 . -9.249 . -0.443 -1.158 -1.152 10 . 31273 XCP HG HG HG HG . H . . N 0 . . . 1 N N . . . . 12.264 . -0.652 . -6.543 . -2.355 0.025 -1.566 11 . 31273 XCP HGA HGA HGA HGA . H . . N 0 . . . 1 N N . . . . 11.274 . -0.004 . -7.895 . -2.987 -0.435 0.040 12 . 31273 XCP HD HD HD HD . H . . N 0 . . . 1 N N . . . . 13.149 . 0.624 . -9.136 . -2.359 2.173 -0.653 13 . 31273 XCP HDA HDA HDA HDA . H . . N 0 . . . 1 N N . . . . 13.948 . 0.632 . -7.527 . -2.282 1.562 1.028 14 . 31273 XCP HE HE HE HE . H . . N 0 . . . 1 N N . . . . 14.498 . -1.144 . -9.788 . -0.002 1.812 -1.012 15 . 31273 XCP HEA HEA HEA HEA . H . . N 0 . . . 1 N N . . . . 15.280 . -1.152 . -8.171 . -0.033 2.361 0.696 16 . 31273 XCP HA HA HA HA . H . . N 0 . . . 1 N N . . . . 13.878 . -2.808 . -7.343 . 0.071 0.107 1.538 17 . 31273 XCP HNA HNA HNA HNA . H . . N 0 . . . 1 N Y . . . . 11.667 . -3.056 . -6.530 . -0.301 -2.386 0.949 18 . 31273 XCP OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 14.184 . -4.891 . -8.875 . 2.534 0.730 0.376 19 . 31273 XCP HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 14.311 . -5.474 . -9.614 . 3.418 0.526 0.041 20 . 31273 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 . 31273 XCP 2 . SING N HNA N N 2 . 31273 XCP 3 . SING CB N N N 3 . 31273 XCP 4 . SING CB CG N N 4 . 31273 XCP 5 . SING CG HGA N N 5 . 31273 XCP 6 . SING CD CG N N 6 . 31273 XCP 7 . SING CD HD N N 7 . 31273 XCP 8 . SING CE CD N N 8 . 31273 XCP 9 . SING CE CA N N 9 . 31273 XCP 10 . SING CE HE N N 10 . 31273 XCP 11 . SING CA CB N N 11 . 31273 XCP 12 . SING CA HA N N 12 . 31273 XCP 13 . SING C CA N N 13 . 31273 XCP 14 . SING C OXT N N 14 . 31273 XCP 15 . DOUB O C N N 15 . 31273 XCP 16 . SING HB CB N N 16 . 31273 XCP 17 . SING HG CG N N 17 . 31273 XCP 18 . SING HDA CD N N 18 . 31273 XCP 19 . SING HEA CE N N 19 . 31273 XCP 20 . SING OXT HXT N N 20 . 31273 XCP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31273 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mM Villin-1 headpiece: Met12Nle, Lys29ACPC, 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, Lys29ACPC' 'natural abundance' . . 1 $entity_1 . . 1.0 . . mM . . . . 31273 1 2 DSS 'natural abundance' . . . . . . 0.2 . . mM . . . . 31273 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 31273 _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 31273 1 pH 4.8 . pH 31273 1 pressure 1 . atm 31273 1 temperature 278 . K 31273 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31273 _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' . . 31273 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 31273 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31273 _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' . . 31273 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 31273 2 'peak picking' . 31273 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31273 _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" . . 31273 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31273 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 31273 _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 31273 _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 . . . 31273 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 31273 _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 . . . . . . . . . . . . . . . . . 31273 1 2 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31273 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31273 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 31273 _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 . . . . . 31273 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 31273 _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' . . . 31273 1 2 '2D 1H-1H COSY' . . . 31273 1 3 '2D 1H-1H NOESY' . . . 31273 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 0.001 . 1 . . . . A 1 LEU HA . 31273 1 2 . 1 . 1 1 1 LEU HB2 H 1 1.846 0.000 . 2 . . . . A 1 LEU HB2 . 31273 1 3 . 1 . 1 1 1 LEU HB3 H 1 1.846 0.000 . 2 . . . . A 1 LEU HB3 . 31273 1 4 . 1 . 1 1 1 LEU HG H 1 1.846 0.001 . 1 . . . . A 1 LEU HG . 31273 1 5 . 1 . 1 1 1 LEU HD11 H 1 0.934 0.003 . 2 . . . . A 1 LEU HD11 . 31273 1 6 . 1 . 1 1 1 LEU HD12 H 1 0.934 0.003 . 2 . . . . A 1 LEU HD12 . 31273 1 7 . 1 . 1 1 1 LEU HD13 H 1 0.934 0.003 . 2 . . . . A 1 LEU HD13 . 31273 1 8 . 1 . 1 1 1 LEU HD21 H 1 0.965 0.004 . 2 . . . . A 1 LEU HD21 . 31273 1 9 . 1 . 1 1 1 LEU HD22 H 1 0.965 0.004 . 2 . . . . A 1 LEU HD22 . 31273 1 10 . 1 . 1 1 1 LEU HD23 H 1 0.965 0.004 . 2 . . . . A 1 LEU HD23 . 31273 1 11 . 1 . 1 2 2 SER H H 1 9.785 0.003 . 1 . . . . A 2 SER H . 31273 1 12 . 1 . 1 2 2 SER HA H 1 4.636 0.001 . 1 . . . . A 2 SER HA . 31273 1 13 . 1 . 1 2 2 SER HB2 H 1 4.426 0.002 . 2 . . . . A 2 SER HB2 . 31273 1 14 . 1 . 1 2 2 SER HB3 H 1 4.119 0.001 . 2 . . . . A 2 SER HB3 . 31273 1 15 . 1 . 1 3 3 ASP H H 1 9.280 0.000 . 1 . . . . A 3 ASP H . 31273 1 16 . 1 . 1 3 3 ASP HA H 1 4.419 0.002 . 1 . . . . A 3 ASP HA . 31273 1 17 . 1 . 1 3 3 ASP HB2 H 1 2.727 0.001 . 2 . . . . A 3 ASP HB2 . 31273 1 18 . 1 . 1 4 4 GLU H H 1 8.865 0.002 . 1 . . . . A 4 GLU H . 31273 1 19 . 1 . 1 4 4 GLU HA H 1 4.115 0.002 . 1 . . . . A 4 GLU HA . 31273 1 20 . 1 . 1 4 4 GLU HB2 H 1 2.040 0.005 . 2 . . . . A 4 GLU HB2 . 31273 1 21 . 1 . 1 4 4 GLU HB3 H 1 2.040 0.005 . 2 . . . . A 4 GLU HB3 . 31273 1 22 . 1 . 1 4 4 GLU HG2 H 1 2.350 0.000 . 2 . . . . A 4 GLU HG2 . 31273 1 23 . 1 . 1 5 5 ASP H H 1 8.075 0.002 . 1 . . . . A 5 ASP H . 31273 1 24 . 1 . 1 5 5 ASP HA H 1 4.510 0.002 . 1 . . . . A 5 ASP HA . 31273 1 25 . 1 . 1 5 5 ASP HB2 H 1 2.670 0.001 . 2 . . . . A 5 ASP HB2 . 31273 1 26 . 1 . 1 6 6 PHE H H 1 8.847 0.001 . 1 . . . . A 6 PHE H . 31273 1 27 . 1 . 1 6 6 PHE HA H 1 3.888 0.004 . 1 . . . . A 6 PHE HA . 31273 1 28 . 1 . 1 6 6 PHE HB2 H 1 3.402 0.000 . 2 . . . . A 6 PHE HB2 . 31273 1 29 . 1 . 1 6 6 PHE HB3 H 1 2.971 0.000 . 2 . . . . A 6 PHE HB3 . 31273 1 30 . 1 . 1 6 6 PHE HD1 H 1 7.153 0.003 . 3 . . . . A 6 PHE HD1 . 31273 1 31 . 1 . 1 6 6 PHE HD2 H 1 7.153 0.003 . 3 . . . . A 6 PHE HD2 . 31273 1 32 . 1 . 1 6 6 PHE HE1 H 1 6.538 0.000 . 3 . . . . A 6 PHE HE1 . 31273 1 33 . 1 . 1 6 6 PHE HE2 H 1 6.538 0.000 . 3 . . . . A 6 PHE HE2 . 31273 1 34 . 1 . 1 6 6 PHE HZ H 1 5.571 0.001 . 1 . . . . A 6 PHE HZ . 31273 1 35 . 1 . 1 7 7 LYS H H 1 7.919 0.002 . 1 . . . . A 7 LYS H . 31273 1 36 . 1 . 1 7 7 LYS HA H 1 4.394 0.001 . 1 . . . . A 7 LYS HA . 31273 1 37 . 1 . 1 7 7 LYS HB2 H 1 1.929 0.000 . 2 . . . . A 7 LYS HB2 . 31273 1 38 . 1 . 1 7 7 LYS HB3 H 1 1.882 0.002 . 2 . . . . A 7 LYS HB3 . 31273 1 39 . 1 . 1 7 7 LYS HG2 H 1 1.371 0.000 . 2 . . . . A 7 LYS HG2 . 31273 1 40 . 1 . 1 7 7 LYS HG3 H 1 1.253 0.005 . 2 . . . . A 7 LYS HG3 . 31273 1 41 . 1 . 1 7 7 LYS HD2 H 1 1.638 0.000 . 2 . . . . A 7 LYS HD2 . 31273 1 42 . 1 . 1 7 7 LYS HD3 H 1 1.638 0.000 . 2 . . . . A 7 LYS HD3 . 31273 1 43 . 1 . 1 7 7 LYS HE2 H 1 2.917 0.002 . 2 . . . . A 7 LYS HE2 . 31273 1 44 . 1 . 1 7 7 LYS HE3 H 1 2.917 0.002 . 2 . . . . A 7 LYS HE3 . 31273 1 45 . 1 . 1 8 8 ALA H H 1 7.751 0.000 . 1 . . . . A 8 ALA H . 31273 1 46 . 1 . 1 8 8 ALA HA H 1 4.081 0.003 . 1 . . . . A 8 ALA HA . 31273 1 47 . 1 . 1 8 8 ALA HB1 H 1 1.538 0.002 . 1 . . . . A 8 ALA HB1 . 31273 1 48 . 1 . 1 8 8 ALA HB2 H 1 1.538 0.002 . 1 . . . . A 8 ALA HB2 . 31273 1 49 . 1 . 1 8 8 ALA HB3 H 1 1.538 0.002 . 1 . . . . A 8 ALA HB3 . 31273 1 50 . 1 . 1 9 9 VAL H H 1 7.857 0.004 . 1 . . . . A 9 VAL H . 31273 1 51 . 1 . 1 9 9 VAL HA H 1 3.544 0.001 . 1 . . . . A 9 VAL HA . 31273 1 52 . 1 . 1 9 9 VAL HB H 1 1.491 0.002 . 1 . . . . A 9 VAL HB . 31273 1 53 . 1 . 1 9 9 VAL HG11 H 1 -0.110 0.001 . 2 . . . . A 9 VAL HG11 . 31273 1 54 . 1 . 1 9 9 VAL HG12 H 1 -0.110 0.001 . 2 . . . . A 9 VAL HG12 . 31273 1 55 . 1 . 1 9 9 VAL HG13 H 1 -0.110 0.001 . 2 . . . . A 9 VAL HG13 . 31273 1 56 . 1 . 1 9 9 VAL HG21 H 1 0.799 0.000 . 2 . . . . A 9 VAL HG21 . 31273 1 57 . 1 . 1 9 9 VAL HG22 H 1 0.799 0.000 . 2 . . . . A 9 VAL HG22 . 31273 1 58 . 1 . 1 9 9 VAL HG23 H 1 0.799 0.000 . 2 . . . . A 9 VAL HG23 . 31273 1 59 . 1 . 1 10 10 PHE H H 1 8.426 0.002 . 1 . . . . A 10 PHE H . 31273 1 60 . 1 . 1 10 10 PHE HA H 1 4.160 0.001 . 1 . . . . A 10 PHE HA . 31273 1 61 . 1 . 1 10 10 PHE HB2 H 1 2.919 0.001 . 2 . . . . A 10 PHE HB2 . 31273 1 62 . 1 . 1 10 10 PHE HB3 H 1 2.434 0.002 . 2 . . . . A 10 PHE HB3 . 31273 1 63 . 1 . 1 10 10 PHE HD1 H 1 6.318 0.001 . 3 . . . . A 10 PHE HD1 . 31273 1 64 . 1 . 1 10 10 PHE HD2 H 1 6.318 0.001 . 3 . . . . A 10 PHE HD2 . 31273 1 65 . 1 . 1 10 10 PHE HE1 H 1 6.700 0.000 . 3 . . . . A 10 PHE HE1 . 31273 1 66 . 1 . 1 10 10 PHE HE2 H 1 6.700 0.000 . 3 . . . . A 10 PHE HE2 . 31273 1 67 . 1 . 1 10 10 PHE HZ H 1 6.933 0.000 . 1 . . . . A 10 PHE HZ . 31273 1 68 . 1 . 1 11 11 GLY H H 1 8.252 0.002 . 1 . . . . A 11 GLY H . 31273 1 69 . 1 . 1 11 11 GLY HA2 H 1 3.889 0.000 . 2 . . . . A 11 GLY HA2 . 31273 1 70 . 1 . 1 12 12 NLE H H 1 7.580 0.002 . 1 . . . . A 12 NLE H . 31273 1 71 . 1 . 1 12 12 NLE HA H 1 4.756 0.002 . 1 . . . . A 12 NLE HA . 31273 1 72 . 1 . 1 12 12 NLE HB2 H 1 1.795 0.001 . 2 . . . . A 12 NLE HB2 . 31273 1 73 . 1 . 1 12 12 NLE HB3 H 1 2.064 0.001 . 2 . . . . A 12 NLE HB3 . 31273 1 74 . 1 . 1 12 12 NLE HD2 H 1 1.251 0.002 . 2 . . . . A 12 NLE HD2 . 31273 1 75 . 1 . 1 12 12 NLE HD3 H 1 1.399 0.002 . 2 . . . . A 12 NLE HD3 . 31273 1 76 . 1 . 1 12 12 NLE HE1 H 1 0.888 0.002 . 1 . . . . A 12 NLE HE1 . 31273 1 77 . 1 . 1 12 12 NLE HE2 H 1 0.888 0.002 . 1 . . . . A 12 NLE HE2 . 31273 1 78 . 1 . 1 12 12 NLE HE3 H 1 0.888 0.002 . 1 . . . . A 12 NLE HE3 . 31273 1 79 . 1 . 1 12 12 NLE HG2 H 1 1.555 0.004 . . . . . . A 12 NLE HG2 . 31273 1 80 . 1 . 1 12 12 NLE HG3 H 1 1.555 0.004 . . . . . . A 12 NLE HG3 . 31273 1 81 . 1 . 1 13 13 THR H H 1 8.090 0.003 . 1 . . . . A 13 THR H . 31273 1 82 . 1 . 1 13 13 THR HA H 1 4.536 0.001 . 1 . . . . A 13 THR HA . 31273 1 83 . 1 . 1 13 13 THR HB H 1 4.714 0.000 . 1 . . . . A 13 THR HB . 31273 1 84 . 1 . 1 13 13 THR HG21 H 1 1.370 0.000 . 1 . . . . A 13 THR HG21 . 31273 1 85 . 1 . 1 13 13 THR HG22 H 1 1.370 0.000 . 1 . . . . A 13 THR HG22 . 31273 1 86 . 1 . 1 13 13 THR HG23 H 1 1.370 0.000 . 1 . . . . A 13 THR HG23 . 31273 1 87 . 1 . 1 14 14 ARG H H 1 8.780 0.002 . 1 . . . . A 14 ARG H . 31273 1 88 . 1 . 1 14 14 ARG HA H 1 3.191 0.002 . 1 . . . . A 14 ARG HA . 31273 1 89 . 1 . 1 14 14 ARG HB2 H 1 1.330 0.001 . 2 . . . . A 14 ARG HB2 . 31273 1 90 . 1 . 1 14 14 ARG HB3 H 1 1.170 0.000 . 2 . . . . A 14 ARG HB3 . 31273 1 91 . 1 . 1 14 14 ARG HG2 H 1 0.856 0.001 . 2 . . . . A 14 ARG HG2 . 31273 1 92 . 1 . 1 14 14 ARG HG3 H 1 0.502 0.001 . 2 . . . . A 14 ARG HG3 . 31273 1 93 . 1 . 1 14 14 ARG HD2 H 1 2.827 0.002 . 2 . . . . A 14 ARG HD2 . 31273 1 94 . 1 . 1 14 14 ARG HD3 H 1 2.716 0.003 . 2 . . . . A 14 ARG HD3 . 31273 1 95 . 1 . 1 14 14 ARG HE H 1 7.041 0.001 . 1 . . . . A 14 ARG HE . 31273 1 96 . 1 . 1 15 15 SER H H 1 8.284 0.002 . 1 . . . . A 15 SER H . 31273 1 97 . 1 . 1 15 15 SER HA H 1 4.087 0.000 . 1 . . . . A 15 SER HA . 31273 1 98 . 1 . 1 15 15 SER HB2 H 1 3.795 0.002 . 2 . . . . A 15 SER HB2 . 31273 1 99 . 1 . 1 15 15 SER HB3 H 1 3.754 0.002 . 2 . . . . A 15 SER HB3 . 31273 1 100 . 1 . 1 16 16 ALA H H 1 7.754 0.001 . 1 . . . . A 16 ALA H . 31273 1 101 . 1 . 1 16 16 ALA HA H 1 4.098 0.005 . 1 . . . . A 16 ALA HA . 31273 1 102 . 1 . 1 16 16 ALA HB1 H 1 1.502 0.002 . 1 . . . . A 16 ALA HB1 . 31273 1 103 . 1 . 1 16 16 ALA HB2 H 1 1.502 0.002 . 1 . . . . A 16 ALA HB2 . 31273 1 104 . 1 . 1 16 16 ALA HB3 H 1 1.502 0.002 . 1 . . . . A 16 ALA HB3 . 31273 1 105 . 1 . 1 17 17 PHE H H 1 8.712 0.002 . 1 . . . . A 17 PHE H . 31273 1 106 . 1 . 1 17 17 PHE HA H 1 3.864 0.003 . 1 . . . . A 17 PHE HA . 31273 1 107 . 1 . 1 17 17 PHE HB2 H 1 3.255 0.001 . 2 . . . . A 17 PHE HB2 . 31273 1 108 . 1 . 1 17 17 PHE HB3 H 1 2.964 0.001 . 2 . . . . A 17 PHE HB3 . 31273 1 109 . 1 . 1 17 17 PHE HD1 H 1 6.923 0.001 . 3 . . . . A 17 PHE HD1 . 31273 1 110 . 1 . 1 17 17 PHE HD2 H 1 6.923 0.001 . 3 . . . . A 17 PHE HD2 . 31273 1 111 . 1 . 1 17 17 PHE HE1 H 1 7.069 0.001 . 3 . . . . A 17 PHE HE1 . 31273 1 112 . 1 . 1 17 17 PHE HE2 H 1 7.069 0.001 . 3 . . . . A 17 PHE HE2 . 31273 1 113 . 1 . 1 17 17 PHE HZ H 1 7.181 0.002 . 1 . . . . A 17 PHE HZ . 31273 1 114 . 1 . 1 18 18 ALA H H 1 7.927 0.001 . 1 . . . . A 18 ALA H . 31273 1 115 . 1 . 1 18 18 ALA HA H 1 3.973 0.005 . 1 . . . . A 18 ALA HA . 31273 1 116 . 1 . 1 18 18 ALA HB1 H 1 1.458 0.001 . 1 . . . . A 18 ALA HB1 . 31273 1 117 . 1 . 1 18 18 ALA HB2 H 1 1.458 0.001 . 1 . . . . A 18 ALA HB2 . 31273 1 118 . 1 . 1 18 18 ALA HB3 H 1 1.458 0.001 . 1 . . . . A 18 ALA HB3 . 31273 1 119 . 1 . 1 19 19 ASN H H 1 7.180 0.002 . 1 . . . . A 19 ASN H . 31273 1 120 . 1 . 1 19 19 ASN HA H 1 4.677 0.002 . 1 . . . . A 19 ASN HA . 31273 1 121 . 1 . 1 19 19 ASN HB2 H 1 2.869 0.000 . 2 . . . . A 19 ASN HB2 . 31273 1 122 . 1 . 1 19 19 ASN HB3 H 1 2.653 0.000 . 2 . . . . A 19 ASN HB3 . 31273 1 123 . 1 . 1 19 19 ASN HD21 H 1 6.861 0.003 . 2 . . . . A 19 ASN HD21 . 31273 1 124 . 1 . 1 19 19 ASN HD22 H 1 7.528 0.001 . 2 . . . . A 19 ASN HD22 . 31273 1 125 . 1 . 1 20 20 LEU H H 1 7.395 0.001 . 1 . . . . A 20 LEU H . 31273 1 126 . 1 . 1 20 20 LEU HA H 1 4.324 0.001 . 1 . . . . A 20 LEU HA . 31273 1 127 . 1 . 1 20 20 LEU HB2 H 1 1.642 0.001 . 2 . . . . A 20 LEU HB2 . 31273 1 128 . 1 . 1 20 20 LEU HB3 H 1 0.862 0.004 . 2 . . . . A 20 LEU HB3 . 31273 1 129 . 1 . 1 20 20 LEU HG H 1 1.862 0.001 . 1 . . . . A 20 LEU HG . 31273 1 130 . 1 . 1 20 20 LEU HD11 H 1 0.459 0.002 . 2 . . . . A 20 LEU HD11 . 31273 1 131 . 1 . 1 20 20 LEU HD12 H 1 0.459 0.002 . 2 . . . . A 20 LEU HD12 . 31273 1 132 . 1 . 1 20 20 LEU HD13 H 1 0.459 0.002 . 2 . . . . A 20 LEU HD13 . 31273 1 133 . 1 . 1 20 20 LEU HD21 H 1 0.740 0.001 . 2 . . . . A 20 LEU HD21 . 31273 1 134 . 1 . 1 20 20 LEU HD22 H 1 0.740 0.001 . 2 . . . . A 20 LEU HD22 . 31273 1 135 . 1 . 1 20 20 LEU HD23 H 1 0.740 0.001 . 2 . . . . A 20 LEU HD23 . 31273 1 136 . 1 . 1 21 21 PRO HA H 1 4.375 0.001 . 1 . . . . A 21 PRO HA . 31273 1 137 . 1 . 1 21 21 PRO HB2 H 1 2.379 0.004 . 2 . . . . A 21 PRO HB2 . 31273 1 138 . 1 . 1 21 21 PRO HB3 H 1 1.181 0.003 . 2 . . . . A 21 PRO HB3 . 31273 1 139 . 1 . 1 21 21 PRO HG2 H 1 2.087 0.001 . 2 . . . . A 21 PRO HG2 . 31273 1 140 . 1 . 1 21 21 PRO HG3 H 1 1.600 0.002 . 2 . . . . A 21 PRO HG3 . 31273 1 141 . 1 . 1 21 21 PRO HD2 H 1 3.799 0.001 . 2 . . . . A 21 PRO HD2 . 31273 1 142 . 1 . 1 21 21 PRO HD3 H 1 3.121 0.001 . 2 . . . . A 21 PRO HD3 . 31273 1 143 . 1 . 1 22 22 LEU H H 1 8.889 0.001 . 1 . . . . A 22 LEU H . 31273 1 144 . 1 . 1 22 22 LEU HA H 1 3.817 0.001 . 1 . . . . A 22 LEU HA . 31273 1 145 . 1 . 1 22 22 LEU HB2 H 1 1.753 0.004 . 2 . . . . A 22 LEU HB2 . 31273 1 146 . 1 . 1 22 22 LEU HB3 H 1 1.682 0.001 . 2 . . . . A 22 LEU HB3 . 31273 1 147 . 1 . 1 22 22 LEU HG H 1 1.560 0.003 . 1 . . . . A 22 LEU HG . 31273 1 148 . 1 . 1 22 22 LEU HD11 H 1 0.905 0.004 . 2 . . . . A 22 LEU HD11 . 31273 1 149 . 1 . 1 22 22 LEU HD12 H 1 0.905 0.004 . 2 . . . . A 22 LEU HD12 . 31273 1 150 . 1 . 1 22 22 LEU HD13 H 1 0.905 0.004 . 2 . . . . A 22 LEU HD13 . 31273 1 151 . 1 . 1 22 22 LEU HD21 H 1 0.938 0.001 . 2 . . . . A 22 LEU HD21 . 31273 1 152 . 1 . 1 22 22 LEU HD22 H 1 0.938 0.001 . 2 . . . . A 22 LEU HD22 . 31273 1 153 . 1 . 1 22 22 LEU HD23 H 1 0.938 0.001 . 2 . . . . A 22 LEU HD23 . 31273 1 154 . 1 . 1 23 23 TRP H H 1 8.066 0.002 . 1 . . . . A 23 TRP H . 31273 1 155 . 1 . 1 23 23 TRP HA H 1 4.435 0.001 . 1 . . . . A 23 TRP HA . 31273 1 156 . 1 . 1 23 23 TRP HB2 H 1 3.489 0.001 . 2 . . . . A 23 TRP HB2 . 31273 1 157 . 1 . 1 23 23 TRP HB3 H 1 3.232 0.001 . 2 . . . . A 23 TRP HB3 . 31273 1 158 . 1 . 1 23 23 TRP HD1 H 1 7.559 0.000 . 1 . . . . A 23 TRP HD1 . 31273 1 159 . 1 . 1 23 23 TRP HE1 H 1 10.533 0.000 . 1 . . . . A 23 TRP HE1 . 31273 1 160 . 1 . 1 23 23 TRP HE3 H 1 7.393 0.001 . 1 . . . . A 23 TRP HE3 . 31273 1 161 . 1 . 1 23 23 TRP HZ2 H 1 7.522 0.000 . 1 . . . . A 23 TRP HZ2 . 31273 1 162 . 1 . 1 23 23 TRP HZ3 H 1 7.105 0.000 . 1 . . . . A 23 TRP HZ3 . 31273 1 163 . 1 . 1 23 23 TRP HH2 H 1 7.248 0.000 . 1 . . . . A 23 TRP HH2 . 31273 1 164 . 1 . 1 24 24 LYS H H 1 6.169 0.001 . 1 . . . . A 24 LYS H . 31273 1 165 . 1 . 1 24 24 LYS HA H 1 3.683 0.001 . 1 . . . . A 24 LYS HA . 31273 1 166 . 1 . 1 24 24 LYS HB2 H 1 1.313 0.000 . 2 . . . . A 24 LYS HB2 . 31273 1 167 . 1 . 1 24 24 LYS HB3 H 1 0.566 0.006 . 2 . . . . A 24 LYS HB3 . 31273 1 168 . 1 . 1 24 24 LYS HG2 H 1 0.715 0.004 . 2 . . . . A 24 LYS HG2 . 31273 1 169 . 1 . 1 24 24 LYS HG3 H 1 0.526 0.007 . 2 . . . . A 24 LYS HG3 . 31273 1 170 . 1 . 1 24 24 LYS HD2 H 1 1.394 0.003 . 2 . . . . A 24 LYS HD2 . 31273 1 171 . 1 . 1 24 24 LYS HD3 H 1 1.394 0.003 . 2 . . . . A 24 LYS HD3 . 31273 1 172 . 1 . 1 24 24 LYS HE2 H 1 2.820 0.000 . 2 . . . . A 24 LYS HE2 . 31273 1 173 . 1 . 1 24 24 LYS HE3 H 1 2.760 0.001 . 2 . . . . A 24 LYS HE3 . 31273 1 174 . 1 . 1 25 25 GLN H H 1 7.671 0.002 . 1 . . . . A 25 GLN H . 31273 1 175 . 1 . 1 25 25 GLN HA H 1 3.413 0.001 . 1 . . . . A 25 GLN HA . 31273 1 176 . 1 . 1 25 25 GLN HB2 H 1 2.120 0.002 . 2 . . . . A 25 GLN HB2 . 31273 1 177 . 1 . 1 25 25 GLN HB3 H 1 1.953 0.001 . 2 . . . . A 25 GLN HB3 . 31273 1 178 . 1 . 1 25 25 GLN HG2 H 1 1.863 0.005 . 2 . . . . A 25 GLN HG2 . 31273 1 179 . 1 . 1 25 25 GLN HG3 H 1 1.052 0.001 . 2 . . . . A 25 GLN HG3 . 31273 1 180 . 1 . 1 25 25 GLN HE21 H 1 6.499 0.001 . 2 . . . . A 25 GLN HE21 . 31273 1 181 . 1 . 1 25 25 GLN HE22 H 1 7.342 0.002 . 2 . . . . A 25 GLN HE22 . 31273 1 182 . 1 . 1 26 26 GLN H H 1 8.312 0.002 . 1 . . . . A 26 GLN H . 31273 1 183 . 1 . 1 26 26 GLN HA H 1 4.085 0.002 . 1 . . . . A 26 GLN HA . 31273 1 184 . 1 . 1 26 26 GLN HB2 H 1 2.262 0.002 . 2 . . . . A 26 GLN HB2 . 31273 1 185 . 1 . 1 26 26 GLN HB3 H 1 2.074 0.001 . 2 . . . . A 26 GLN HB3 . 31273 1 186 . 1 . 1 26 26 GLN HG2 H 1 2.583 0.000 . 2 . . . . A 26 GLN HG2 . 31273 1 187 . 1 . 1 26 26 GLN HG3 H 1 2.418 0.002 . 2 . . . . A 26 GLN HG3 . 31273 1 188 . 1 . 1 26 26 GLN HE21 H 1 6.926 0.000 . 2 . . . . A 26 GLN HE21 . 31273 1 189 . 1 . 1 26 26 GLN HE22 H 1 7.541 0.001 . 2 . . . . A 26 GLN HE22 . 31273 1 190 . 1 . 1 27 27 ASN H H 1 7.774 0.001 . 1 . . . . A 27 ASN H . 31273 1 191 . 1 . 1 27 27 ASN HA H 1 4.609 0.001 . 1 . . . . A 27 ASN HA . 31273 1 192 . 1 . 1 27 27 ASN HB2 H 1 2.953 0.001 . 2 . . . . A 27 ASN HB2 . 31273 1 193 . 1 . 1 27 27 ASN HB3 H 1 2.953 0.001 . 2 . . . . A 27 ASN HB3 . 31273 1 194 . 1 . 1 27 27 ASN HD21 H 1 7.278 0.003 . 2 . . . . A 27 ASN HD21 . 31273 1 195 . 1 . 1 27 27 ASN HD22 H 1 7.888 0.002 . 2 . . . . A 27 ASN HD22 . 31273 1 196 . 1 . 1 28 28 LEU H H 1 8.194 0.002 . 1 . . . . A 28 LEU H . 31273 1 197 . 1 . 1 28 28 LEU HA H 1 4.290 0.002 . 1 . . . . A 28 LEU HA . 31273 1 198 . 1 . 1 28 28 LEU HB2 H 1 1.891 0.000 . 2 . . . . A 28 LEU HB2 . 31273 1 199 . 1 . 1 28 28 LEU HB3 H 1 1.764 0.001 . 2 . . . . A 28 LEU HB3 . 31273 1 200 . 1 . 1 28 28 LEU HG H 1 1.870 0.000 . 1 . . . . A 28 LEU HG . 31273 1 201 . 1 . 1 28 28 LEU HD11 H 1 0.998 0.001 . 2 . . . . A 28 LEU HD11 . 31273 1 202 . 1 . 1 28 28 LEU HD12 H 1 0.998 0.001 . 2 . . . . A 28 LEU HD12 . 31273 1 203 . 1 . 1 28 28 LEU HD13 H 1 0.998 0.001 . 2 . . . . A 28 LEU HD13 . 31273 1 204 . 1 . 1 28 28 LEU HD21 H 1 1.066 0.000 . 2 . . . . A 28 LEU HD21 . 31273 1 205 . 1 . 1 28 28 LEU HD22 H 1 1.066 0.000 . 2 . . . . A 28 LEU HD22 . 31273 1 206 . 1 . 1 28 28 LEU HD23 H 1 1.066 0.000 . 2 . . . . A 28 LEU HD23 . 31273 1 207 . 1 . 1 29 29 XCP H H 1 8.016 0.003 . 1 . . . . A 29 XCP H . 31273 1 208 . 1 . 1 29 29 XCP HA H 1 2.743 0.001 . 1 . . . . A 29 XCP HA . 31273 1 209 . 1 . 1 29 29 XCP HB H 1 4.449 0.001 . 1 . . . . A 29 XCP HB . 31273 1 210 . 1 . 1 29 29 XCP HD H 1 1.782 0.001 . 1 . . . . A 29 XCP HD . 31273 1 211 . 1 . 1 29 29 XCP HDA H 1 1.782 0.001 . 1 . . . . A 29 XCP HDA . 31273 1 212 . 1 . 1 29 29 XCP HE H 1 1.863 0.001 . 1 . . . . A 29 XCP HE . 31273 1 213 . 1 . 1 29 29 XCP HEA H 1 1.863 0.001 . 1 . . . . A 29 XCP HEA . 31273 1 214 . 1 . 1 29 29 XCP HG H 1 2.003 0.001 . 1 . . . . A 29 XCP HG . 31273 1 215 . 1 . 1 29 29 XCP HGA H 1 2.003 0.001 . 1 . . . . A 29 XCP HGA . 31273 1 216 . 1 . 1 30 30 LYS H H 1 7.930 0.002 . 1 . . . . A 30 LYS H . 31273 1 217 . 1 . 1 30 30 LYS HA H 1 3.990 0.002 . 1 . . . . A 30 LYS HA . 31273 1 218 . 1 . 1 30 30 LYS HB2 H 1 2.060 0.000 . 2 . . . . A 30 LYS HB2 . 31273 1 219 . 1 . 1 30 30 LYS HB3 H 1 2.060 0.000 . 2 . . . . A 30 LYS HB3 . 31273 1 220 . 1 . 1 30 30 LYS HG2 H 1 1.608 0.000 . 2 . . . . A 30 LYS HG2 . 31273 1 221 . 1 . 1 30 30 LYS HG3 H 1 1.483 0.000 . 2 . . . . A 30 LYS HG3 . 31273 1 222 . 1 . 1 30 30 LYS HD2 H 1 1.758 0.002 . 2 . . . . A 30 LYS HD2 . 31273 1 223 . 1 . 1 30 30 LYS HD3 H 1 1.758 0.002 . 2 . . . . A 30 LYS HD3 . 31273 1 224 . 1 . 1 30 30 LYS HE2 H 1 2.999 0.003 . 2 . . . . A 30 LYS HE2 . 31273 1 225 . 1 . 1 30 30 LYS HE3 H 1 2.999 0.003 . 2 . . . . A 30 LYS HE3 . 31273 1 226 . 1 . 1 31 31 GLU H H 1 8.408 0.002 . 1 . . . . A 31 GLU H . 31273 1 227 . 1 . 1 31 31 GLU HA H 1 4.125 0.001 . 1 . . . . A 31 GLU HA . 31273 1 228 . 1 . 1 31 31 GLU HB2 H 1 2.279 0.001 . 2 . . . . A 31 GLU HB2 . 31273 1 229 . 1 . 1 31 31 GLU HG2 H 1 2.520 0.000 . 2 . . . . A 31 GLU HG2 . 31273 1 230 . 1 . 1 31 31 GLU HG3 H 1 2.520 0.000 . 2 . . . . A 31 GLU HG3 . 31273 1 231 . 1 . 1 32 32 LYS H H 1 8.369 0.002 . 1 . . . . A 32 LYS H . 31273 1 232 . 1 . 1 32 32 LYS HA H 1 4.359 0.002 . 1 . . . . A 32 LYS HA . 31273 1 233 . 1 . 1 32 32 LYS HB2 H 1 1.729 0.002 . 2 . . . . A 32 LYS HB2 . 31273 1 234 . 1 . 1 32 32 LYS HB3 H 1 1.729 0.002 . 2 . . . . A 32 LYS HB3 . 31273 1 235 . 1 . 1 32 32 LYS HG2 H 1 1.542 0.005 . 2 . . . . A 32 LYS HG2 . 31273 1 236 . 1 . 1 32 32 LYS HG3 H 1 1.137 0.001 . 2 . . . . A 32 LYS HG3 . 31273 1 237 . 1 . 1 32 32 LYS HD2 H 1 1.417 0.001 . 2 . . . . A 32 LYS HD2 . 31273 1 238 . 1 . 1 32 32 LYS HD3 H 1 1.417 0.001 . 2 . . . . A 32 LYS HD3 . 31273 1 239 . 1 . 1 32 32 LYS HE2 H 1 2.876 0.001 . 2 . . . . A 32 LYS HE2 . 31273 1 240 . 1 . 1 32 32 LYS HE3 H 1 2.876 0.001 . 2 . . . . A 32 LYS HE3 . 31273 1 241 . 1 . 1 33 33 GLY H H 1 7.972 0.003 . 1 . . . . A 33 GLY H . 31273 1 242 . 1 . 1 33 33 GLY HA2 H 1 3.928 0.000 . 2 . . . . A 33 GLY HA2 . 31273 1 243 . 1 . 1 34 34 LEU H H 1 7.912 0.004 . 1 . . . . A 34 LEU H . 31273 1 244 . 1 . 1 34 34 LEU HA H 1 4.222 0.001 . 1 . . . . A 34 LEU HA . 31273 1 245 . 1 . 1 34 34 LEU HB2 H 1 1.428 0.000 . 2 . . . . A 34 LEU HB2 . 31273 1 246 . 1 . 1 34 34 LEU HB3 H 1 1.360 0.002 . 2 . . . . A 34 LEU HB3 . 31273 1 247 . 1 . 1 34 34 LEU HG H 1 1.453 0.000 . 1 . . . . A 34 LEU HG . 31273 1 248 . 1 . 1 34 34 LEU HD11 H 1 0.755 0.002 . 2 . . . . A 34 LEU HD11 . 31273 1 249 . 1 . 1 34 34 LEU HD12 H 1 0.755 0.002 . 2 . . . . A 34 LEU HD12 . 31273 1 250 . 1 . 1 34 34 LEU HD13 H 1 0.755 0.002 . 2 . . . . A 34 LEU HD13 . 31273 1 251 . 1 . 1 34 34 LEU HD21 H 1 0.808 0.002 . 2 . . . . A 34 LEU HD21 . 31273 1 252 . 1 . 1 34 34 LEU HD22 H 1 0.808 0.002 . 2 . . . . A 34 LEU HD22 . 31273 1 253 . 1 . 1 34 34 LEU HD23 H 1 0.808 0.002 . 2 . . . . A 34 LEU HD23 . 31273 1 254 . 1 . 1 35 35 PHE H H 1 8.118 0.003 . 1 . . . . A 35 PHE H . 31273 1 255 . 1 . 1 35 35 PHE HA H 1 4.616 0.000 . 1 . . . . A 35 PHE HA . 31273 1 256 . 1 . 1 35 35 PHE HB2 H 1 3.213 0.001 . 2 . . . . A 35 PHE HB2 . 31273 1 257 . 1 . 1 35 35 PHE HB3 H 1 2.970 0.000 . 2 . . . . A 35 PHE HB3 . 31273 1 258 . 1 . 1 35 35 PHE HD1 H 1 7.257 0.000 . 3 . . . . A 35 PHE HD1 . 31273 1 259 . 1 . 1 35 35 PHE HD2 H 1 7.257 0.000 . 3 . . . . A 35 PHE HD2 . 31273 1 260 . 1 . 1 35 35 PHE HE1 H 1 7.307 0.000 . 3 . . . . A 35 PHE HE1 . 31273 1 261 . 1 . 1 35 35 PHE HE2 H 1 7.307 0.000 . 3 . . . . A 35 PHE HE2 . 31273 1 262 . 1 . 1 36 36 NH2 HN1 H 1 7.027 0.000 . 2 . . . . A 36 NH2 HN1 . 31273 1 263 . 1 . 1 36 36 NH2 HN2 H 1 7.345 0.001 . 2 . . . . A 36 NH2 HN2 . 31273 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 31273 _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 Fit Height ?-? 7.672 8.067 8.21e+06 ga 384293 ?-? 1.600 10.533 1.63e+07 ga 522192 ?-? 2.086 10.534 1.50e+07 ga 456472 ?-? 2.382 10.533 1.79e+07 ga 757538 ?-? 7.256 10.530 8.28e+06 ga 308456 ?-? 10.536 7.558 1.26e+08 ga 7560300 ?-? 10.536 7.521 5.97e+07 ga 2389068 ?-? 8.074 10.533 7.13e+06 ga 239417 ?-? 9.281 9.784 7.41e+06 ga 323204 ?-? 8.855 9.788 9.17e+06 ga 220900 ?-? 8.082 9.783 1.24e+07 ga 435277 ?-? 8.080 9.277 8.96e+06 ga 342777 ?-? 4.639 9.785 4.00e+07 ga 1912931 ?-? 4.637 9.277 1.25e+08 ga 7493536 ?-? 4.424 9.277 1.31e+08 ga 5572907 ?-? 4.429 9.784 2.69e+07 ga 1161620 ?-? 4.122 9.784 6.53e+07 ga 2581120 ?-? 4.262 9.784 1.40e+08 ga 6975352 ?-? 4.122 9.278 4.21e+07 ga 1546993 ?-? 2.781 9.277 4.21e+07 ga 1720006 ?-? 2.728 9.277 9.03e+07 ga 3090894 ?-? 2.837 9.784 4.62e+07 ga 1345000 ?-? 2.673 9.784 1.89e+07 ga 643449 ?-? 1.848 9.784 4.18e+07 ga 1484915 ?-? 9.788 0.968 1.08e+07 ga 402904 ?-? 9.788 0.935 9.08e+06 ga 494697 ?-? 8.872 9.277 5.26e+07 ga 2388098 ?-? 0.498 8.780 1.18e+07 ga 465958 ?-? 0.857 8.780 3.52e+07 ga 1124786 ?-? 0.898 8.712 1.10e+07 ga 392509 ?-? 0.947 8.846 1.87e+07 ga 414522 ?-? 0.937 8.888 1.53e+07 ga 358288 ?-? 0.899 8.890 5.61e+06 ga 259030 ?-? 1.182 8.887 1.67e+07 ga 433340 ?-? 1.171 8.780 7.48e+07 ga 2670345 ?-? 1.252 8.712 1.55e+07 ga 382990 ?-? 1.371 8.780 3.42e+07 ga 1314087 ?-? 1.326 8.780 4.31e+07 ga 1637144 ?-? 1.411 8.714 8.17e+06 ga 264360 ?-? 1.373 8.715 6.47e+06 ga 255215 ?-? 1.559 8.712 1.86e+07 ga 568498 ?-? 1.504 8.712 5.32e+07 ga 2672614 ?-? 1.461 8.712 1.30e+07 ga 580151 ?-? 1.562 8.888 2.08e+07 ga 559631 ?-? 1.754 8.888 5.47e+07 ga 1506897 ?-? 1.686 8.888 8.35e+07 ga 2244771 ?-? 1.850 8.845 2.76e+07 ga 894102 ?-? 2.038 8.868 1.27e+08 ga 3310710 ?-? 2.435 8.868 2.49e+07 ga 819532 ?-? 2.381 8.887 2.29e+07 ga 601763 ?-? 2.355 8.870 2.57e+07 ga 636728 ?-? 2.839 8.845 4.21e+07 ga 1247277 ?-? 2.782 8.868 3.44e+07 ga 1063105 ?-? 2.725 8.868 4.23e+07 ga 1460295 ?-? 2.671 8.845 1.96e+07 ga 769293 ?-? 2.973 8.845 9.61e+07 ga 3816032 ?-? 2.966 8.780 1.38e+07 ga 316505 ?-? 2.963 8.712 9.35e+07 ga 3734897 ?-? 2.921 8.428 4.49e+07 ga 1247356 ?-? 3.256 8.712 9.67e+07 ga 3118698 ?-? 3.193 8.711 3.11e+07 ga 930963 ?-? 3.193 8.780 5.28e+07 ga 2239598 ?-? 3.402 8.845 8.00e+07 ga 2848063 ?-? 2.744 8.409 9.59e+06 ga 275069 ?-? 2.584 8.314 6.62e+07 ga 2306845 ?-? 2.520 8.409 3.61e+07 ga 1049947 ?-? 2.746 8.196 9.71e+06 ga 282059 ?-? 2.919 8.252 1.51e+07 ga 385777 ?-? 2.953 8.194 6.13e+07 ga 2050385 ?-? 2.284 8.408 7.44e+07 ga 2307322 ?-? 2.283 8.373 5.72e+07 ga 1306153 ?-? 2.264 8.314 1.18e+08 ga 2804347 ?-? 2.432 8.428 9.68e+07 ga 2249205 ?-? 2.377 8.408 8.91e+07 ga 2561283 ?-? 2.376 8.374 3.75e+07 ga 848435 ?-? 2.420 8.314 3.76e+07 ga 955679 ?-? 2.432 8.252 1.97e+07 ga 475209 ?-? 2.119 8.314 7.85e+07 ga 2030533 ?-? 2.074 8.313 3.65e+07 ga 1399298 ?-? 2.060 8.408 7.72e+07 ga 2615886 ?-? 1.958 8.313 3.47e+07 ga 1048567 ?-? 1.864 8.314 2.37e+07 ga 520467 ?-? 2.010 8.195 1.17e+07 ga 313476 ?-? 1.868 8.194 1.31e+08 ga 4222488 ?-? 1.765 8.194 7.28e+07 ga 2231989 ?-? 1.730 8.372 7.74e+07 ga 1900950 ?-? 1.751 8.409 1.39e+07 ga 337063 ?-? 1.493 8.428 8.68e+07 ga 2330474 ?-? 1.550 8.373 4.93e+07 ga 1044381 ?-? 1.419 8.373 5.84e+07 ga 1361233 ?-? 1.504 8.285 1.16e+07 ga 415458 ?-? 1.498 8.254 1.10e+07 ga 229663 ?-? 1.457 8.284 9.29e+06 ga 253607 ?-? 1.140 8.371 1.77e+07 ga 444544 ?-? 1.171 8.284 3.40e+07 ga 1200712 ?-? 1.068 8.195 1.39e+07 ga 506721 ?-? 1.001 8.194 1.25e+07 ga 550979 ?-? 0.940 8.314 1.05e+07 ga 421696 ?-? 1.183 8.067 1.93e+07 ga 622131 ?-? 1.253 8.091 1.94e+07 ga 469539 ?-? 1.372 8.091 1.68e+08 ga 5453107 ?-? 1.446 8.120 2.86e+07 ga 741778 ?-? 1.441 8.087 8.07e+06 ga 335952 ?-? 1.360 8.121 1.94e+07 ga 908940 ?-? 1.506 8.091 8.64e+07 ga 3126047 ?-? 1.689 8.068 2.93e+07 ga 873579 ?-? 1.549 7.973 1.88e+07 ga 385084 ?-? 1.559 8.089 1.36e+07 ga 549141 ?-? 1.553 8.067 1.64e+07 ga 426376 ?-? 0.943 8.070 1.13e+07 ga 369122 ?-? 0.906 8.069 8.70e+06 ga 324041 ?-? 0.799 8.428 2.32e+07 ga 718719 ?-? 0.758 8.120 8.85e+06 ga 313044 ?-? 0.809 7.914 1.90e+07 ga 550325 ?-? 0.759 7.913 1.34e+07 ga 500337 ?-? 0.798 7.860 1.04e+08 ga 3728828 ?-? 0.753 7.861 5.91e+06 ga 373490 ?-? -0.109 8.427 2.53e+07 ga 854670 ?-? 0.811 8.118 8.56e+06 ga 237843 ?-? 8.288 1.325 2.30e+07 ga 653503 ?-? 8.286 1.367 1.65e+07 ga 537750 ?-? 1.794 8.090 7.96e+07 ga 2372936 ?-? 1.754 8.067 5.42e+07 ga 1660893 ?-? 1.856 8.077 2.27e+07 ga 423905 ?-? 1.764 8.019 5.46e+07 ga 1305759 ?-? 1.731 7.972 1.94e+07 ga 424710 ?-? 1.761 7.926 2.12e+07 ga 456497 ?-? 1.937 7.918 8.14e+07 ga 2458508 ?-? 1.878 7.918 1.10e+08 ga 2945685 ?-? 1.867 7.969 1.87e+07 ga 348136 ?-? 1.868 8.018 7.90e+07 ga 1582813 ?-? 1.609 7.928 4.31e+07 ga 1190165 ?-? 1.641 7.670 1.56e+07 ga 398177 ?-? 1.956 7.670 4.27e+07 ga 1198814 ?-? 1.937 7.750 4.27e+07 ga 1426875 ?-? 1.880 7.750 3.75e+07 ga 839346 ?-? 1.867 7.777 1.05e+07 ga 327511 ?-? 1.863 7.670 8.41e+07 ga 2367852 ?-? 2.122 7.670 6.26e+07 ga 1847836 ?-? 2.075 7.775 3.17e+07 ga 911615 ?-? 2.062 7.930 1.17e+08 ga 4705570 ?-? 2.007 7.928 4.32e+07 ga 983259 ?-? 2.007 8.018 1.28e+08 ga 3579966 ?-? 8.090 2.068 1.82e+07 ga 695116 ?-? 8.084 2.046 3.92e+07 ga 1083448 ?-? 8.078 2.015 3.21e+07 ga 1013166 ?-? 1.529 7.920 2.86e+07 ga 608877 ?-? 1.459 7.923 2.12e+08 ga 8140533 ?-? 1.538 7.860 7.50e+07 ga 2657910 ?-? 1.493 7.860 1.30e+08 ga 3517321 ?-? 1.539 7.750 1.76e+08 ga 7243096 ?-? 1.503 7.756 1.37e+08 ga 6070544 ?-? 1.458 7.752 1.26e+07 ga 664353 ?-? 1.365 7.917 6.51e+07 ga 1443081 ?-? 1.371 7.754 2.12e+07 ga 795002 ?-? 7.970 1.455 1.33e+07 ga 607023 ?-? 1.251 7.918 1.96e+07 ga 476626 ?-? 1.259 7.753 1.33e+07 ga 253527 ?-? 1.313 7.671 2.39e+07 ga 837220 ?-? 1.379 7.579 1.86e+07 ga 407974 ?-? 1.255 7.578 7.01e+07 ga 2043716 ?-? 1.183 7.558 4.61e+07 ga 2098500 ?-? 1.052 7.670 3.78e+07 ga 884811 ?-? 0.941 7.539 1.58e+07 ga 525177 ?-? 0.906 7.539 1.12e+07 ga 465380 ?-? 0.896 7.577 9.68e+06 ga 362045 ?-? 1.059 7.396 9.57e+06 ga 285715 ?-? 7.399 0.885 1.81e+07 ga 555724 ?-? 7.398 0.860 9.49e+06 ga 493272 ?-? 0.865 7.671 1.39e+07 ga 374878 ?-? 0.938 7.670 1.01e+07 ga 265476 ?-? 0.801 7.749 1.14e+07 ga 413456 ?-? 0.740 7.395 2.91e+07 ga 1109965 ?-? 0.459 7.394 2.44e+07 ga 1078553 ?-? 0.460 7.670 1.02e+07 ga 391608 ?-? 0.569 7.671 1.84e+07 ga 579709 ?-? 1.560 7.578 2.46e+07 ga 649562 ?-? 1.603 7.559 1.01e+07 ga 385803 ?-? 1.797 7.579 1.98e+07 ga 532734 ?-? 2.068 7.578 2.02e+07 ga 619215 ?-? 2.084 7.556 6.99e+06 ga 280084 ?-? 2.264 7.775 4.72e+07 ga 1217477 ?-? 2.673 8.076 3.77e+07 ga 1528855 ?-? 2.745 8.019 9.18e+07 ga 2325997 ?-? 2.744 7.930 1.58e+08 ga 6230101 ?-? 2.837 8.076 9.23e+07 ga 2920601 ?-? 2.971 8.120 6.24e+07 ga 1738524 ?-? 2.974 8.077 1.15e+07 ga 325011 ?-? 2.968 7.921 5.97e+07 ga 1998028 ?-? 2.954 7.888 6.34e+07 ga 2105126 ?-? 2.955 7.775 1.38e+08 ga 3789182 ?-? 2.920 7.578 2.34e+07 ga 835197 ?-? 2.867 7.527 1.41e+07 ga 626185 ?-? 2.871 7.396 1.02e+07 ga 333224 ?-? 2.959 7.392 1.84e+07 ga 547046 ?-? 2.761 7.517 1.51e+07 ga 350024 ?-? 2.655 7.527 3.25e+07 ga 1412661 ?-? 2.655 7.397 1.34e+07 ga 471441 ?-? 2.584 7.540 2.04e+07 ga 699661 ?-? 2.431 7.578 3.38e+07 ga 920369 ?-? 2.420 7.540 3.11e+07 ga 1197914 ?-? 2.384 7.558 3.72e+07 ga 1722852 ?-? 0.460 7.179 9.77e+06 ga 343218 ?-? 0.504 7.154 1.45e+07 ga 332538 ?-? 0.504 7.043 2.19e+07 ga 654930 ?-? 0.461 7.068 2.30e+07 ga 751444 ?-? 0.458 6.921 5.33e+07 ga 1978516 ?-? 0.498 6.537 1.32e+07 ga 296375 ?-? 0.802 7.256 1.54e+07 ga 484872 ?-? 0.752 7.253 8.62e+06 ga 325708 ?-? 0.804 7.311 1.22e+07 ga 347407 ?-? 0.891 7.341 1.02e+07 ga 328125 ?-? 0.937 7.342 1.15e+07 ga 447952 ?-? 1.055 7.341 3.03e+07 ga 974967 ?-? 0.942 7.254 1.44e+07 ga 403009 ?-? 1.066 7.178 1.58e+07 ga 515513 ?-? 1.001 7.178 1.50e+07 ga 293606 ?-? 7.157 0.970 2.27e+07 ga 1129821 ?-? 7.159 0.940 2.64e+07 ga 1109866 ?-? 0.752 7.180 8.81e+06 ga 302699 ?-? 0.755 7.066 9.09e+06 ga 307931 ?-? 0.802 7.156 8.16e+06 ga 266886 ?-? 0.854 7.151 2.10e+07 ga 417510 ?-? 0.809 7.066 7.29e+06 ga 255087 ?-? 0.856 7.043 2.05e+07 ga 461860 ?-? 0.895 7.067 1.14e+07 ga 390795 ?-? 0.893 7.178 8.74e+06 ga 261987 ?-? 0.942 7.067 5.00e+06 ga 247865 ?-? 1.067 7.068 5.27e+07 ga 1683955 ?-? 1.002 7.069 3.84e+07 ga 1022005 ?-? 0.809 6.929 2.28e+07 ga 630593 ?-? 0.751 6.926 1.59e+07 ga 527821 ?-? 1.067 6.923 5.53e+07 ga 2031257 ?-? 1.004 6.923 2.72e+07 ga 991510 ?-? 0.944 6.927 1.95e+07 ga 541662 ?-? 0.899 6.925 3.79e+07 ga 1368686 ?-? 0.805 6.702 2.53e+07 ga 725146 ?-? 0.757 6.704 8.98e+06 ga 305660 ?-? 6.705 0.939 2.85e+07 ga 1126236 ?-? 6.702 0.971 1.54e+07 ga 713250 ?-? 1.142 6.700 1.15e+07 ga 308400 ?-? 1.555 6.700 1.36e+07 ga 396913 ?-? 1.500 6.702 2.35e+07 ga 439234 ?-? 1.421 6.701 1.01e+07 ga 466912 ?-? 6.703 1.770 1.79e+07 ga 528109 ?-? 6.700 1.727 1.74e+07 ga 546222 ?-? 1.859 6.701 4.40e+07 ga 899118 ?-? 2.008 6.701 5.51e+07 ga 1462521 ?-? 1.171 7.042 1.38e+07 ga 379837 ?-? 1.171 7.154 8.96e+06 ga 261920 ?-? 1.332 7.043 1.63e+07 ga 366543 ?-? 1.404 7.067 8.45e+06 ga 255131 ?-? 1.397 7.109 1.92e+07 ga 372705 ?-? 1.369 7.155 1.03e+07 ga 305558 ?-? 1.459 7.066 8.90e+06 ga 222837 ?-? 1.461 7.180 4.55e+07 ga 1598639 ?-? 1.448 7.254 1.44e+07 ga 451645 ?-? 1.405 7.253 1.34e+07 ga 423155 ?-? 1.367 7.252 7.15e+06 ga 325064 ?-? 1.642 7.178 1.14e+07 ga 250361 ?-? 1.465 7.397 1.05e+07 ga 328542 ?-? 1.459 7.342 9.55e+06 ga 416891 ?-? 1.643 7.395 9.57e+07 ga 3004098 ?-? 1.639 7.342 2.27e+07 ga 646003 ?-? 1.770 7.255 8.17e+06 ga 361211 ?-? 1.768 7.178 2.06e+07 ga 525998 ?-? 1.765 7.069 5.37e+07 ga 1381419 ?-? 1.865 7.179 6.41e+07 ga 1388368 ?-? 1.848 7.152 3.70e+07 ga 1167333 ?-? 1.868 7.070 9.17e+07 ga 1986307 ?-? 1.863 7.395 1.15e+08 ga 3449330 ?-? 1.861 7.342 6.83e+07 ga 1841546 ?-? 1.856 7.254 2.08e+07 ga 604085 ?-? 1.947 7.341 1.30e+07 ga 436268 ?-? 2.008 7.312 1.35e+07 ga 476506 ?-? 2.011 7.257 2.29e+07 ga 703047 ?-? 2.070 7.256 5.93e+06 ga 301040 ?-? 2.122 7.181 1.92e+07 ga 357580 ?-? 2.120 7.071 1.95e+07 ga 433969 ?-? 2.006 7.071 5.86e+07 ga 1811553 ?-? 1.959 7.071 5.02e+07 ga 1344071 ?-? 2.006 7.180 8.66e+07 ga 2405427 ?-? 1.961 7.179 4.62e+07 ga 1172180 ?-? 2.434 7.155 1.92e+07 ga 432091 ?-? 2.654 7.180 1.04e+08 ga 2989536 ?-? 2.763 7.251 1.30e+07 ga 378890 ?-? 2.716 7.043 4.69e+07 ga 1786599 ?-? 2.832 7.043 6.02e+07 ga 1594689 ?-? 2.828 7.105 7.10e+06 ga 239956 ?-? 2.830 7.250 1.11e+07 ga 421575 ?-? 2.867 7.181 4.80e+07 ga 1277859 ?-? 2.972 7.310 2.07e+07 ga 614818 ?-? 2.952 7.283 1.57e+07 ga 646227 ?-? 2.971 7.256 8.09e+07 ga 2291393 ?-? 2.974 7.344 6.50e+06 ga 408365 ?-? 2.973 7.154 1.76e+08 ga 5330126 ?-? 2.967 7.065 2.37e+07 ga 783264 ?-? 2.965 6.921 1.56e+08 ga 4178420 ?-? 2.657 6.862 1.44e+07 ga 610185 ?-? 2.425 6.929 1.75e+07 ga 670880 ?-? 2.006 6.929 5.47e+07 ga 1395134 ?-? 1.864 6.925 4.73e+07 ga 1251164 ?-? 1.766 6.926 3.39e+07 ga 881299 ?-? 1.559 6.926 2.94e+07 ga 799250 ?-? 1.459 6.922 2.94e+07 ga 826960 ?-? 1.405 6.921 4.68e+07 ga 1206192 ?-? 2.069 6.927 1.16e+07 ga 271523 ?-? 1.252 6.921 4.41e+07 ga 939561 ?-? 0.936 6.499 1.26e+07 ga 302496 ?-? 0.899 6.497 7.05e+06 ga 300616 ?-? 1.054 6.497 1.70e+07 ga 452542 ?-? 1.257 6.537 1.54e+07 ga 343212 ?-? 1.559 6.537 2.28e+07 ga 548950 ?-? 1.463 6.498 1.14e+07 ga 417121 ?-? 1.071 6.316 3.07e+07 ga 1042153 ?-? 0.999 6.317 2.30e+07 ga 750470 ?-? 0.944 6.314 1.23e+07 ga 450668 ?-? 0.900 6.315 6.50e+06 ga 266472 ?-? 0.802 6.317 1.88e+07 ga 552461 ?-? 0.568 6.169 3.04e+07 ga 580112 ?-? 1.184 6.170 1.67e+07 ga 392698 ?-? 1.139 6.317 1.49e+07 ga 403922 ?-? 1.313 6.165 2.28e+07 ga 567590 ?-? 1.416 6.318 1.88e+07 ga 483152 ?-? 1.495 6.317 4.86e+07 ga 1454646 ?-? 1.861 6.498 2.40e+07 ga 780003 ?-? 1.852 6.538 1.33e+07 ga 325873 ?-? 1.859 6.316 5.14e+07 ga 1199097 ?-? 1.762 6.316 3.41e+07 ga 879700 ?-? -0.108 7.860 2.41e+07 ga 864454 ?-? -0.105 7.257 9.73e+06 ga 353266 ?-? -0.110 7.028 5.17e+06 ga 265351 ?-? -0.107 6.931 1.77e+07 ga 570026 ?-? -0.109 6.701 3.54e+07 ga 1210477 ?-? -0.108 6.316 3.50e+07 ga 1148127 ?-? -0.109 4.162 1.47e+07 ga 486563 ?-? -0.108 3.543 7.64e+07 ga 2729602 ?-? 1.759 -0.105 9.03e+06 ga 301402 ?-? 1.718 -0.109 1.30e+07 ga 440449 ?-? 1.494 -0.111 1.28e+08 ga 3379435 ?-? 1.420 -0.112 2.45e+07 ga 785823 ?-? 1.548 -0.110 4.34e+07 ga 1070016 ?-? 0.799 -0.110 2.22e+08 ga 7031160 ?-? 1.142 -0.111 1.61e+07 ga 393981 ?-? 2.435 6.704 9.90e+06 ga 271738 ?-? 2.433 6.537 2.08e+07 ga 571331 ?-? 2.433 6.317 1.15e+08 ga 3107551 ?-? 2.920 6.700 1.19e+07 ga 300013 ?-? 2.965 6.537 8.31e+07 ga 2294362 ?-? 2.919 6.317 1.16e+08 ga 3342606 ?-? 3.193 6.537 5.94e+07 ga 1786313 ?-? 3.257 6.536 4.53e+07 ga 1025200 ?-? 3.401 6.537 8.92e+06 ga 238663 ?-? 3.884 6.701 1.45e+07 ga 445430 ?-? 3.873 6.537 1.28e+07 ga 301097 ?-? 3.819 6.498 1.16e+07 ga 385031 ?-? 3.886 6.317 5.94e+07 ga 1877231 ?-? 3.690 6.169 2.30e+07 ga 645798 ?-? 3.979 6.498 4.48e+07 ga 1927196 ?-? 3.255 6.921 1.31e+08 ga 3685246 ?-? 3.197 6.921 2.56e+07 ga 567603 ?-? 3.417 6.926 1.29e+07 ga 499861 ?-? 3.253 7.066 1.61e+07 ga 660933 ?-? 3.415 7.071 4.44e+07 ga 1493694 ?-? 3.403 7.154 1.38e+08 ga 3646094 ?-? 3.194 7.152 2.26e+07 ga 775282 ?-? 3.216 7.254 7.04e+07 ga 2079725 ?-? 3.215 7.309 1.40e+07 ga 543095 ?-? 3.211 7.343 6.07e+06 ga 298498 ?-? 3.234 7.392 3.41e+07 ga 1064150 ?-? 3.491 7.391 8.40e+07 ga 2268991 ?-? 3.414 7.183 2.39e+07 ga 1097063 ?-? 3.124 7.396 7.25e+06 ga 251685 ?-? 3.690 7.106 1.35e+07 ga 453749 ?-? 3.233 7.557 5.76e+07 ga 2904881 ?-? 3.490 7.557 2.93e+07 ga 1511728 ?-? 3.415 7.671 3.76e+07 ga 1596321 ?-? 3.546 7.860 5.74e+07 ga 1838717 ?-? 3.403 7.918 6.33e+07 ga 2066207 ?-? 3.412 8.019 9.69e+06 ga 267703 ?-? 3.255 7.924 5.12e+07 ga 2019542 ?-? 3.198 7.924 1.66e+07 ga 435270 ?-? 3.234 8.067 7.57e+07 ga 3128423 ?-? 3.216 8.120 3.53e+07 ga 1012878 ?-? 3.491 8.067 3.75e+07 ga 1589963 ?-? 3.545 8.428 1.97e+07 ga 619334 ?-? 3.415 8.194 1.24e+07 ga 493237 ?-? 3.415 8.314 1.64e+07 ga 674518 ?-? 3.195 8.284 1.53e+07 ga 745099 ?-? 4.162 6.317 9.64e+07 ga 3106074 ?-? 4.166 6.704 9.84e+06 ga 283092 ?-? 4.104 6.861 8.13e+06 ga 394615 ?-? 4.452 6.700 5.67e+07 ga 1365513 ?-? 4.438 6.168 7.88e+06 ga 264402 ?-? 4.538 6.533 8.53e+06 ga 260927 ?-? 4.085 6.922 6.85e+06 ga 267664 ?-? 3.981 6.922 3.74e+07 ga 1198311 ?-? 3.862 6.921 6.53e+07 ga 2102652 ?-? 3.864 7.065 1.10e+07 ga 310032 ?-? 3.981 7.069 8.71e+06 ga 300885 ?-? 3.884 7.154 5.61e+07 ga 1874792 ?-? 3.980 7.180 2.66e+07 ga 735798 ?-? 4.100 7.180 3.43e+07 ga 1028062 ?-? 4.093 7.259 1.41e+07 ga 357004 ?-? 4.091 7.310 1.09e+07 ga 270119 ?-? 3.980 7.342 4.22e+07 ga 1600865 ?-? 3.979 7.396 1.48e+07 ga 520513 ?-? 4.103 7.527 2.15e+07 ga 763112 ?-? 3.818 7.343 1.67e+07 ga 637639 ?-? 3.865 7.395 1.93e+07 ga 598862 ?-? 3.804 7.396 1.11e+07 ga 355304 ?-? 3.889 7.578 3.77e+07 ga 992254 ?-? 4.092 7.578 3.29e+07 ga 903308 ?-? 3.821 7.671 2.75e+07 ga 1073413 ?-? 3.875 7.750 1.02e+07 ga 336042 ?-? 3.885 7.860 1.96e+07 ga 579871 ?-? 4.088 7.860 2.65e+07 ga 783445 ?-? 4.096 7.752 1.51e+08 ga 4906156 ?-? 3.799 7.756 2.59e+07 ga 873023 ?-? 3.754 7.756 2.41e+07 ga 847580 ?-? 3.688 7.887 1.08e+07 ga 433772 ?-? 3.686 7.775 3.12e+07 ga 1295537 ?-? 3.688 7.671 1.67e+07 ga 649978 ?-? 3.685 7.391 4.91e+07 ga 1631877 ?-? 3.819 8.067 2.12e+07 ga 736145 ?-? 7.926 3.867 1.29e+07 ga 620906 ?-? 7.922 3.889 2.72e+07 ga 789255 ?-? 3.930 7.913 6.18e+07 ga 1650759 ?-? 3.932 7.973 1.03e+08 ga 2683486 ?-? 3.988 7.928 1.22e+08 ga 4237272 ?-? 4.052 7.913 7.05e+07 ga 1549939 ?-? 4.094 7.924 5.24e+07 ga 1678876 ?-? 4.051 7.973 8.38e+07 ga 2312392 ?-? 4.126 7.972 1.22e+07 ga 369066 ?-? 4.087 8.018 2.08e+07 ga 588169 ?-? 4.118 8.077 3.40e+07 ga 1255213 ?-? 3.891 8.253 1.24e+08 ga 3578656 ?-? 3.798 8.285 7.57e+07 ga 2386609 ?-? 3.753 8.285 5.79e+07 ga 2297552 ?-? 3.818 8.314 1.69e+07 ga 570086 ?-? 3.691 8.196 1.16e+07 ga 452212 ?-? 3.887 8.428 2.12e+07 ga 555211 ?-? 3.993 8.408 2.51e+07 ga 865359 ?-? 4.088 8.315 5.36e+07 ga 2427965 ?-? 4.090 8.285 8.69e+07 ga 3516364 ?-? 4.089 8.253 9.19e+07 ga 2335766 ?-? 4.086 8.195 1.09e+07 ga 301333 ?-? 4.163 8.252 2.63e+07 ga 658991 ?-? 4.164 8.431 4.86e+07 ga 1224056 ?-? 4.127 8.409 7.27e+07 ga 2506097 ?-? 4.125 8.373 3.31e+07 ga 934383 ?-? 4.226 8.120 7.71e+07 ga 2582155 ?-? 4.225 7.912 4.79e+07 ga 1769806 ?-? 4.399 8.428 1.57e+07 ga 459953 ?-? 4.398 8.253 3.02e+07 ga 1088065 ?-? 4.363 8.374 5.13e+07 ga 1567945 ?-? 4.294 8.408 3.72e+07 ga 1186082 ?-? 4.294 8.370 1.65e+07 ga 426175 ?-? 4.294 8.195 5.23e+07 ga 2476529 ?-? 4.293 8.020 2.14e+07 ga 660426 ?-? 4.364 7.973 3.13e+07 ga 905103 ?-? 4.401 7.916 6.39e+07 ga 2160074 ?-? 4.397 7.749 2.05e+07 ga 784064 ?-? 4.437 7.557 1.46e+07 ga 932783 ?-? 4.398 7.578 8.52e+07 ga 3347848 ?-? 4.443 7.775 6.86e+06 ga 309398 ?-? 4.510 7.750 3.56e+07 ga 1365516 ?-? 4.510 7.860 9.27e+06 ga 267663 ?-? 4.535 7.919 9.82e+06 ga 315483 ?-? 4.449 7.929 1.16e+07 ga 466407 ?-? 4.453 8.015 6.05e+07 ga 1383828 ?-? 4.452 7.973 2.63e+07 ga 656627 ?-? 4.439 8.068 6.90e+07 ga 3406483 ?-? 4.379 8.067 1.12e+07 ga 422392 ?-? 4.541 8.091 4.40e+07 ga 2035847 ?-? 4.512 8.076 6.44e+07 ga 2263400 ?-? 4.539 8.283 1.23e+07 ga 574624 ?-? 4.439 8.314 1.96e+07 ga 985388 ?-? 4.449 8.407 1.27e+07 ga 277772 ?-? 4.452 8.372 2.73e+07 ga 647911 ?-? 4.613 8.407 9.82e+06 ga 339375 ?-? 4.614 8.119 4.90e+07 ga 1819509 ?-? 4.612 8.195 2.18e+07 ga 907801 ?-? 4.720 8.284 6.39e+07 ga 2629055 ?-? 4.762 8.091 1.35e+08 ga 6208163 ?-? 4.612 7.930 2.53e+07 ga 1111730 ?-? 4.613 7.888 7.91e+06 ga 420654 ?-? 4.612 7.775 5.38e+07 ga 2405679 ?-? 4.719 7.757 1.53e+07 ga 608970 ?-? 4.763 7.578 5.56e+07 ga 2471354 ?-? 4.423 8.869 4.55e+07 ga 1845164 ?-? 4.416 8.847 3.51e+07 ga 1085410 ?-? 4.378 8.888 1.26e+08 ga 5502771 ?-? 4.414 8.779 9.46e+06 ga 338305 ?-? 4.539 8.780 1.27e+08 ga 7573877 ?-? 4.513 8.844 2.05e+07 ga 765078 ?-? 4.507 8.869 5.77e+06 ga 269206 ?-? 4.639 8.868 1.06e+07 ga 446488 ?-? 4.719 8.780 9.82e+07 ga 5025259 ?-? 4.119 8.868 7.00e+07 ga 3138444 ?-? 4.101 8.712 2.58e+07 ga 956406 ?-? 3.885 8.844 4.89e+07 ga 2115686 ?-? 3.820 8.888 4.87e+07 ga 1649627 ?-? 3.861 8.712 4.73e+07 ga 2104905 ?-? 4.681 7.396 2.47e+07 ga 1115569 ?-? 4.617 7.342 3.07e+07 ga 1754122 ?-? 4.614 7.253 4.80e+07 ga 1736858 ?-? 4.612 7.309 1.10e+07 ga 502734 ?-? 4.682 7.180 6.56e+07 ga 1911654 ?-? 4.540 7.154 3.59e+07 ga 1485243 ?-? 4.617 7.027 1.23e+07 ga 554370 ?-? 4.421 7.044 1.38e+07 ga 464832 ?-? 4.400 7.154 5.80e+07 ga 1739073 ?-? 4.438 7.390 1.93e+07 ga 696435 ?-? 4.327 7.396 4.30e+07 ga 1737976 ?-? 4.451 6.930 1.94e+07 ga 519656 ?-? 5.573 7.153 2.30e+07 ga 774739 ?-? 5.573 7.067 1.26e+07 ga 406328 ?-? 5.572 6.922 3.50e+07 ga 1083915 ?-? 5.571 6.536 1.64e+08 ga 5205406 ?-? 6.315 7.857 8.15e+06 ga 343318 ?-? 6.170 7.670 7.77e+07 ga 2482942 ?-? 6.317 6.538 3.03e+07 ga 921573 ?-? 6.319 6.703 2.76e+08 ga 9904045 ?-? 6.317 6.926 4.23e+07 ga 1395575 ?-? 6.318 7.069 2.40e+07 ga 759506 ?-? 6.317 7.154 3.51e+07 ga 1252942 ?-? 6.540 7.152 3.06e+08 ga 11296811 ?-? 6.539 7.044 5.05e+07 ga 942959 ?-? 6.537 6.925 4.96e+07 ga 1372407 ?-? 6.704 6.928 2.52e+08 ga 9380286 ?-? 6.538 6.696 4.25e+07 ga 1462512 ?-? 6.703 7.152 2.97e+07 ga 1015888 ?-? 6.704 7.073 2.15e+07 ga 802878 ?-? 6.924 7.066 5.07e+08 ga 23168269 ?-? 6.924 7.176 6.29e+07 ga 3073683 ?-? 7.074 7.177 5.07e+08 ga 17029909 ?-? 7.111 7.244 3.54e+08 ga 12238806 ?-? 7.053 7.246 6.01e+07 ga 1178224 ?-? 7.031 7.342 3.63e+08 ga 20996279 ?-? 6.932 7.539 3.87e+08 ga 19995057 ?-? 6.865 7.527 5.43e+08 ga 33360292 ?-? 7.185 7.395 1.04e+08 ga 3828534 ?-? 7.111 7.404 3.12e+07 ga 2444897 ?-? 7.109 7.384 1.25e+08 ga 5816525 ?-? 7.253 7.518 2.24e+08 ga 12626805 ?-? 7.109 7.514 2.28e+07 ga 982107 ?-? 7.526 7.174 9.20e+06 ga 463566 ?-? 7.106 7.887 2.16e+07 ga 920680 ?-? 7.072 8.020 1.19e+07 ga 532708 ?-? 7.031 8.120 1.50e+07 ga 360747 ?-? 7.184 8.019 2.04e+07 ga 571508 ?-? 7.180 7.923 9.84e+07 ga 2642102 ?-? 7.282 7.887 3.97e+08 ga 23176727 ?-? 7.395 7.923 1.68e+07 ga 462341 ?-? 7.393 7.887 2.39e+07 ga 925468 ?-? 7.257 8.120 2.90e+07 ga 909384 ?-? 7.345 8.120 3.93e+07 ga 1239433 ?-? 7.396 8.068 1.37e+07 ga 548128 ?-? 7.559 8.067 7.07e+07 ga 3383795 ?-? 7.756 7.919 1.01e+08 ga 3230646 ?-? 7.757 7.860 1.05e+08 ga 3086736 ?-? 7.770 8.015 1.81e+07 ga 484653 ?-? 7.764 8.086 1.91e+07 ga 525141 ?-? 7.778 8.194 7.04e+07 ga 2796534 ?-? 7.581 8.253 6.88e+07 ga 2552304 ?-? 7.579 8.428 1.70e+07 ga 471699 ?-? 7.757 8.429 1.35e+07 ga 398115 ?-? 7.674 8.313 6.11e+07 ga 2376968 ?-? 7.776 8.314 5.76e+07 ga 2515971 ?-? 7.760 8.285 8.25e+07 ga 2760287 ?-? 7.866 8.253 1.45e+07 ga 408050 ?-? 7.919 8.120 6.43e+07 ga 2055594 ?-? 7.864 8.428 9.23e+07 ga 2619420 ?-? 7.932 8.409 4.75e+07 ga 1742362 ?-? 7.976 8.373 8.21e+07 ga 2611580 ?-? 8.021 8.195 7.25e+07 ga 2691088 ?-? 8.256 8.428 9.65e+07 ga 2529700 ?-? 8.080 8.868 1.10e+08 ga 3071083 ?-? 8.079 8.845 8.30e+07 ga 3102058 ?-? 7.923 8.845 4.74e+07 ga 1999588 ?-? 7.929 8.712 7.07e+07 ga 2295259 ?-? 8.090 8.781 1.42e+07 ga 402758 ?-? 7.760 8.712 6.83e+07 ga 3103460 ?-? 7.760 8.779 1.02e+07 ga 403213 ?-? 7.756 8.845 1.00e+07 ga 357260 ?-? 8.287 8.780 5.10e+07 ga 2098347 ?-? 6.928 8.013 8.89e+06 ga 380654 ?-? 6.925 7.925 2.51e+07 ga 1254873 ?-? 6.701 8.017 9.44e+06 ga 366489 ?-? 6.499 7.395 2.39e+07 ga 832061 ?-? 6.501 7.342 4.02e+08 ga 19146207 ?-? 7.347 7.666 1.16e+07 ga 510034 ?-? 6.318 8.428 6.02e+07 ga 1993091 ?-? 6.168 8.067 3.17e+07 ga 1375593 ?-? 6.538 8.713 1.48e+07 ga 552773 ?-? 6.537 8.780 9.34e+06 ga 469037 ?-? 6.924 8.712 2.09e+07 ga 1078492 ?-? 7.181 8.712 1.35e+07 ga 362385 ?-? 7.157 8.846 2.46e+07 ga 969346 ?-? 7.157 8.781 2.20e+07 ga 954178 ?-? 4.720 4.536 2.35e+07 ga 888370 ?-? 4.637 4.428 6.76e+07 ga 1 ?-? 4.638 4.116 1.07e+08 ga 3637170 ?-? 4.430 4.117 3.44e+08 ga 10324061 ?-? 4.411 3.893 1.80e+07 ga 428742 ?-? 4.378 3.805 1.83e+07 ga 626709 ?-? 4.327 3.800 1.56e+08 ga 4477698 ?-? 4.053 3.935 6.09e+08 ga 14302181 ?-? 4.088 3.795 9.01e+07 ga 4743302 ?-? 4.090 3.757 8.64e+07 ga 3362185 ?-? 4.091 3.892 5.04e+08 ga 1 ?-? 3.405 3.890 7.01e+07 ga 1972536 ?-? 3.257 3.863 4.98e+07 ga 1209689 ?-? 3.803 3.123 2.46e+08 ga 6864532 ?-? 3.490 3.233 3.80e+08 ga 1 ?-? 3.688 2.945 7.07e+07 ga 2045581 ?-? 3.404 2.969 2.76e+08 ga 1 ?-? 2.970 3.212 6.15e+08 ga 1 ?-? 2.964 3.263 1.93e+08 ga 1 ?-? 3.873 2.961 1.07e+08 ga 2440256 ?-? 4.105 2.856 2.23e+07 ga 784970 ?-? 4.327 3.123 7.81e+07 ga 2281553 ?-? 4.612 2.965 2.25e+07 ga 1737598 ?-? 4.612 2.949 1.29e+08 ga 3800904 ?-? 4.419 2.725 8.01e+07 ga 2117475 ?-? 4.091 2.738 2.95e+07 ga 789284 ?-? 4.293 2.518 9.98e+06 ga 368877 ?-? 4.440 3.485 1.32e+08 ga 1 ?-? 4.419 3.402 6.61e+07 ga 1 ?-? 4.439 3.232 1.24e+08 ga 1 ?-? 4.616 3.212 6.11e+07 ga 1 ?-? 4.414 2.967 4.20e+07 ga 1 ?-? 4.161 2.916 8.49e+07 ga 1 ?-? 4.106 2.654 4.43e+07 ga 1 ?-? 2.582 4.084 4.53e+07 ga 1 ?-? 4.126 2.509 3.41e+07 ga 1 ?-? 4.510 2.669 8.62e+07 ga 1 ?-? 4.418 2.781 9.69e+07 ga 1 ?-? 4.509 2.824 6.16e+07 ga 1 ?-? 4.679 2.865 9.15e+07 ga 1 ?-? 4.639 2.774 1.06e+07 ga 295578 ?-? 4.680 2.659 5.97e+07 ga 1 ?-? 4.378 2.381 6.75e+07 ga 3119615 ?-? 4.292 2.371 4.01e+07 ga 1115512 ?-? 4.128 2.278 8.38e+07 ga 2403360 ?-? 4.124 2.363 8.51e+07 ga 2694247 ?-? 4.094 2.423 6.18e+07 ga 1280461 ?-? 4.089 2.252 4.59e+07 ga 1009098 ?-? 2.282 4.291 4.89e+07 ga 1141394 ?-? 4.162 2.418 4.54e+07 ga 1 ?-? 4.440 2.258 3.55e+07 ga 1 ?-? 4.610 2.061 5.75e+07 ga 1879044 ?-? 4.451 2.004 1.10e+08 ga 2809013 ?-? 4.439 2.078 1.81e+07 ga 631822 ?-? 4.381 2.088 1.91e+07 ga 528208 ?-? 4.537 1.931 9.89e+06 ga 316568 ?-? 4.539 1.880 1.39e+07 ga 449923 ?-? 4.220 2.006 9.13e+06 ga 317900 ?-? 4.760 1.792 5.68e+07 ga 1811959 ?-? 4.611 1.756 1.75e+07 ga 535717 ?-? 4.450 1.864 3.39e+07 ga 1125688 ?-? 4.396 1.932 4.05e+07 ga 1181849 ?-? 4.398 1.882 5.75e+07 ga 1830042 ?-? 4.294 1.868 7.06e+07 ga 2257675 ?-? 4.265 1.847 1.36e+08 ga 3544942 ?-? 4.292 1.765 5.26e+07 ga 1436233 ?-? 4.363 1.727 4.78e+07 ga 1216371 ?-? 4.454 1.780 2.24e+07 ga 600433 ?-? 4.364 1.544 7.58e+07 ga 2052654 ?-? 4.510 1.537 9.42e+07 ga 3125116 ?-? 4.761 1.548 1.51e+07 ga 476897 ?-? 4.760 1.501 2.45e+07 ga 700676 ?-? 4.119 2.017 8.89e+07 ga 2805684 ?-? 4.119 1.931 2.50e+07 ga 643435 ?-? 4.115 1.878 2.96e+07 ga 630797 ?-? 4.091 2.072 6.95e+07 ga 1825863 ?-? 3.993 2.061 1.03e+08 ga 3074585 ?-? 3.806 2.089 6.65e+07 ga 1730568 ?-? 3.819 1.955 2.72e+07 ga 728360 ?-? 3.865 1.856 6.40e+07 ga 1627566 ?-? 3.819 1.863 2.06e+07 ga 629223 ?-? 3.820 1.751 4.23e+07 ga 1267090 ?-? 3.820 1.687 5.33e+07 ga 1668599 ?-? 3.996 1.751 1.75e+07 ga 449475 ?-? 3.993 1.602 2.43e+07 ga 675738 ?-? 3.805 1.598 4.57e+07 ga 1159711 ?-? 4.103 1.500 2.24e+08 ga 7163328 ?-? 4.091 1.461 1.04e+08 ga 3172375 ?-? 4.086 1.537 2.24e+08 ga 10599932 ?-? 3.979 1.460 2.10e+08 ga 8738429 ?-? 3.876 1.496 3.63e+07 ga 724281 ?-? 3.862 1.403 2.34e+07 ga 561381 ?-? 4.161 1.416 1.54e+07 ga 533277 ?-? 4.224 1.438 7.16e+07 ga 1991896 ?-? 4.225 1.356 5.15e+07 ga 1539862 ?-? 4.363 1.419 7.20e+07 ga 1878701 ?-? 4.400 1.367 2.66e+07 ga 891125 ?-? 4.539 1.371 1.23e+08 ga 5835592 ?-? 4.718 1.371 1.79e+08 ga 6660255 ?-? 4.682 1.460 1.49e+07 ga 402016 ?-? 4.762 1.251 2.50e+07 ga 745334 ?-? 4.396 1.252 2.70e+07 ga 710278 ?-? 4.294 1.068 6.44e+07 ga 2562738 ?-? 4.293 0.997 4.91e+07 ga 2040885 ?-? 3.863 1.252 2.41e+07 ga 644146 ?-? 3.686 1.397 2.00e+07 ga 470989 ?-? 3.684 1.313 3.74e+07 ga 981548 ?-? 3.544 1.529 2.70e+07 ga 737073 ?-? 3.544 1.496 2.12e+07 ga 744346 ?-? 3.413 1.953 4.64e+07 ga 1297664 ?-? 3.412 1.861 4.82e+07 ga 1544961 ?-? 3.413 2.113 2.58e+07 ga 766085 ?-? 3.805 2.378 1.47e+07 ga 387326 ?-? 2.583 2.425 3.11e+08 ga 6319348 ?-? 2.584 2.264 6.36e+07 ga 1334513 ?-? 2.519 2.284 3.13e+08 ga 6883566 ?-? 2.429 2.357 8.81e+08 ga 17076885 ?-? 2.375 2.290 5.75e+08 ga 11979406 ?-? 2.583 2.064 4.53e+07 ga 1022895 ?-? 3.126 2.090 3.28e+07 ga 811908 ?-? 3.815 2.128 3.07e+07 ga 859962 ?-? 4.327 1.634 4.23e+07 ga 1 ?-? 4.761 1.369 2.22e+07 ga 1263746 ?-? 1.182 4.381 2.84e+07 ga 731624 ?-? 3.126 1.603 5.00e+07 ga 1276942 ?-? 3.193 1.327 3.52e+07 ga 920369 ?-? 3.125 1.310 1.94e+07 ga 471307 ?-? 3.130 1.401 1.66e+07 ga 475389 ?-? 3.119 1.377 2.06e+07 ga 494659 ?-? 2.971 1.499 1.96e+07 ga 460922 ?-? 2.967 1.564 1.41e+07 ga 370147 ?-? 2.966 1.541 8.27e+06 ga 330476 ?-? 3.001 1.608 1.05e+07 ga 310993 ?-? 2.930 1.645 3.05e+07 ga 660685 ?-? 2.924 1.606 2.96e+07 ga 823707 ?-? 2.882 1.539 1.83e+07 ga 491402 ?-? 2.875 1.510 2.41e+07 ga 588903 ?-? 2.826 1.527 3.26e+07 ga 787374 ?-? 2.958 1.398 1.73e+07 ga 417174 ?-? 2.923 1.369 3.84e+07 ga 1008838 ?-? 2.877 1.417 5.07e+07 ga 1238086 ?-? 2.825 1.411 7.43e+07 ga 2032795 ?-? 2.829 1.323 1.53e+07 ga 409508 ?-? 3.001 1.762 4.62e+07 ga 1322044 ?-? 2.971 1.846 4.44e+07 ga 977843 ?-? 2.837 1.846 5.60e+07 ga 1155593 ?-? 3.414 1.764 9.28e+06 ga 336023 ?-? 2.060 2.742 2.35e+07 ga 746298 ?-? 2.009 2.738 1.24e+08 ga 2933431 ?-? 2.743 1.862 5.48e+07 ga 1379359 ?-? 2.745 1.780 2.24e+07 ga 531117 ?-? 2.670 1.844 3.51e+07 ga 822627 ?-? 2.761 1.392 5.73e+07 ga 1481831 ?-? 2.716 1.328 2.28e+07 ga 523474 ?-? 2.963 1.248 5.00e+06 ga 491644 ?-? 2.921 1.251 2.93e+07 ga 775451 ?-? 2.879 1.137 8.89e+06 ga 490183 ?-? 2.830 1.162 1.94e+07 ga 387796 ?-? 2.830 1.135 1.20e+07 ga 313182 ?-? 2.717 1.175 1.38e+07 ga 373589 ?-? 2.383 1.181 1.61e+08 ga 4685540 ?-? 2.065 1.251 5.46e+07 ga 1474921 ?-? 2.088 1.191 2.52e+06 ga 299146 ?-? 2.086 1.175 1.42e+07 ga 406876 ?-? 1.957 1.074 1.48e+07 ga 487836 ?-? 1.953 1.047 3.06e+07 ga 601250 ?-? 1.863 1.061 1.83e+08 ga 3764846 ?-? 1.860 0.997 1.65e+08 ga 3709433 ?-? 1.849 0.970 1.38e+08 ga 5350182 ?-? 1.764 1.068 4.88e+07 ga 1695491 ?-? 1.762 0.997 3.34e+07 ga 1169240 ?-? 1.731 1.134 3.16e+07 ga 758092 ?-? 1.794 1.250 6.32e+07 ga 1450886 ?-? 1.872 1.252 2.72e+07 ga 572654 ?-? 1.873 1.364 6.20e+07 ga 1525569 ?-? 2.062 1.492 7.28e+07 ga 2010905 ?-? 2.084 1.597 2.73e+08 ga 5891934 ?-? 1.732 1.420 9.51e+07 ga 2264029 ?-? 1.605 1.490 4.23e+08 ga 9429041 ?-? 1.733 1.558 3.50e+08 ga 6887749 ?-? 1.756 1.492 1.09e+08 ga 2976964 ?-? 1.798 1.501 7.24e+07 ga 1901102 ?-? 1.757 1.612 2.76e+08 ga 7265272 ?-? 2.065 1.793 2.08e+08 ga 5274786 ?-? 2.008 1.788 1.38e+08 ga 4356641 ?-? 1.860 1.776 7.95e+08 ga 18298197 ?-? 2.004 1.863 5.12e+08 ga 11481585 ?-? 1.939 1.880 6.05e+08 ga 11516035 ?-? 2.121 1.956 2.01e+08 ga 4329838 ?-? 2.265 2.078 3.10e+08 ga 6052841 ?-? 2.434 2.008 3.76e+07 ga 1687487 ?-? 2.429 2.071 4.21e+07 ga 1180335 ?-? 2.428 2.040 4.53e+07 ga 1074847 ?-? 2.386 2.082 6.36e+07 ga 1247485 ?-? 2.354 2.047 6.96e+07 ga 1299475 ?-? 2.351 2.021 4.45e+07 ga 1330770 ?-? 2.350 1.994 2.04e+07 ga 927591 ?-? 3.194 1.178 2.11e+07 ga 985880 ?-? 3.128 1.183 1.46e+07 ga 350684 ?-? 3.418 1.064 2.30e+07 ga 692218 ?-? 3.412 0.998 1.29e+07 ga 498583 ?-? 0.864 3.123 5.62e+07 ga 1085854 ?-? 0.856 3.190 4.15e+07 ga 850098 ?-? 3.125 0.738 6.27e+07 ga 1698197 ?-? 3.886 0.972 2.96e+07 ga 1008534 ?-? 3.881 0.939 4.54e+07 ga 1978378 ?-? 3.860 0.891 4.24e+07 ga 1133848 ?-? 3.822 0.905 2.14e+07 ga 996366 ?-? 3.819 0.936 9.36e+07 ga 3309251 ?-? 3.806 0.862 1.77e+07 ga 495757 ?-? 3.881 0.797 1.95e+07 ga 707423 ?-? 3.857 0.742 1.71e+07 ga 559777 ?-? 3.803 0.738 3.76e+07 ga 1579270 ?-? 3.545 0.797 1.20e+08 ga 4934269 ?-? 3.685 0.714 1.49e+07 ga 612508 ?-? 4.327 0.739 1.43e+08 ga 5413376 ?-? 4.225 0.809 2.23e+07 ga 851453 ?-? 4.225 0.757 7.47e+07 ga 2679955 ?-? 4.266 0.941 3.07e+07 ga 1350442 ?-? 4.511 0.798 1.22e+07 ga 430871 ?-? 4.369 1.137 1.74e+07 ga 456565 ?-? 0.867 4.327 4.54e+07 ga 846569 ?-? 4.264 0.970 4.72e+07 ga 2420006 ?-? 4.328 0.457 2.03e+07 ga 707602 ?-? 3.862 0.458 7.71e+07 ga 3046248 ?-? 3.688 0.565 2.97e+07 ga 642614 ?-? 3.688 0.524 2.03e+07 ga 507916 ?-? 3.413 0.457 2.63e+07 ga 875727 ?-? 3.194 0.501 2.12e+07 ga 580001 ?-? 3.125 0.565 1.39e+07 ga 319285 ?-? 3.128 0.456 1.26e+07 ga 374092 ?-? 2.959 0.457 8.70e+06 ga 347643 ?-? 0.506 2.821 4.95e+07 ga 989910 ?-? 0.508 2.763 1.43e+07 ga 511297 ?-? 0.504 2.718 3.90e+07 ga 954465 ?-? 0.732 2.820 2.01e+07 ga 539538 ?-? 0.736 2.765 1.31e+07 ga 444084 ?-? 0.857 2.723 1.75e+07 ga 624349 ?-? 0.858 2.819 2.85e+07 ga 644270 ?-? 2.588 0.943 2.43e+07 ga 824787 ?-? 2.281 1.416 2.34e+07 ga 554798 ?-? 2.123 1.867 9.64e+07 ga 1891699 ?-? 2.382 1.603 2.19e+07 ga 572593 ?-? 1.862 1.641 1.12e+08 ga 2312774 ?-? 1.376 1.604 9.28e+07 ga 2886710 ?-? 1.374 1.638 7.59e+07 ga 2180356 ?-? 1.534 1.420 5.84e+08 ga 11105454 ?-? 1.639 1.245 2.31e+07 ga 600403 ?-? 1.557 1.250 2.15e+08 ga 5384977 ?-? 1.376 1.256 4.65e+08 ga 10790151 ?-? 1.410 1.253 1.47e+08 ga 5714176 ?-? 1.419 1.137 1.28e+08 ga 5070951 ?-? 1.328 1.175 2.68e+08 ga 6554148 ?-? 1.533 1.131 6.20e+07 ga 1301445 ?-? 1.599 1.171 4.03e+07 ga 885325 ?-? 1.755 0.905 6.05e+07 ga 1767146 ?-? 1.754 0.935 2.96e+07 ga 1348276 ?-? 1.686 0.937 5.00e+07 ga 1496143 ?-? 1.681 0.905 7.70e+07 ga 1675369 ?-? 2.063 0.892 5.61e+07 ga 1710911 ?-? 1.933 1.365 4.37e+07 ga 922716 ?-? 1.506 1.249 3.16e+07 ga 1556026 ?-? 2.116 1.046 9.49e+06 ga 296987 ?-? 1.848 0.940 1.48e+08 ga 6269599 ?-? 1.859 0.889 4.93e+07 ga 1070090 ?-? 1.860 0.862 4.12e+07 ga 969064 ?-? 1.873 0.815 2.37e+07 ga 632760 ?-? 1.779 0.815 1.83e+07 ga 421619 ?-? 1.794 0.895 3.84e+07 ga 991126 ?-? 1.561 0.911 8.04e+07 ga 2795806 ?-? 1.554 0.942 8.60e+07 ga 2166910 ?-? 1.506 0.891 3.93e+07 ga 1470507 ?-? 1.400 0.888 8.60e+07 ga 3744811 ?-? 1.490 0.801 1.10e+08 ga 3247890 ?-? 1.448 0.816 1.03e+08 ga 3095715 ?-? 1.534 0.798 7.85e+07 ga 1828579 ?-? 1.642 0.739 3.83e+07 ga 1111042 ?-? 1.398 0.741 5.87e+07 ga 1948942 ?-? 1.363 0.758 3.73e+07 ga 1344071 ?-? 1.360 0.811 4.08e+07 ga 1410577 ?-? 1.325 0.844 5.46e+07 ga 1077407 ?-? 1.239 0.889 9.71e+07 ga 3386797 ?-? 1.175 0.841 4.61e+07 ga 1080610 ?-? 1.069 0.890 6.38e+07 ga 1595817 ?-? 1.068 0.996 1.82e+08 ga 8215486 ?-? 1.071 0.732 2.90e+07 ga 782513 ?-? 1.863 0.742 1.56e+08 ga 4562905 ?-? 1.863 0.458 1.81e+08 ga 5165301 ?-? 1.645 0.457 9.11e+07 ga 2362448 ?-? 1.401 0.458 4.15e+07 ga 1430117 ?-? 1.318 0.459 2.93e+07 ga 952843 ?-? 1.253 0.456 2.95e+07 ga 769026 ?-? 0.569 1.398 3.05e+07 ga 569608 ?-? 0.515 1.395 1.83e+07 ga 622103 ?-? 0.568 1.312 1.26e+08 ga 2475414 ?-? 0.510 1.329 5.41e+07 ga 1038574 ?-? 1.067 0.456 5.10e+07 ga 1689312 ?-? 1.002 0.457 5.95e+07 ga 1959706 ?-? 0.896 0.457 4.55e+07 ga 2083775 ?-? 0.862 0.460 1.53e+08 ga 2859139 ?-? 0.853 0.497 1.15e+08 ga 2828488 ?-? 0.719 0.573 8.55e+07 ga 2572438 ?-? 0.719 0.515 1.07e+08 ga 2462328 ?-? 0.742 0.457 1.59e+08 ga 7050546 ?-? 1.313 0.736 3.80e+07 ga 836089 ?-? 1.314 0.708 2.77e+07 ga 893094 ?-? 1.644 0.862 2.37e+08 ga 1 ?-? 4.761 2.062 9.75e+07 ga 1 ?-? 2.433 2.917 3.80e+08 ga 1 ?-? 2.659 2.860 6.77e+08 ga 1 ?-? 2.518 2.373 1.29e+08 ga 2815626 ?-? 3.253 5.569 1.77e+07 ga 506667 ?-? 3.193 5.568 1.50e+07 ga 398912 ?-? 2.964 5.570 2.18e+07 ga 600795 ?-? 2.378 1.415 1.17e+07 ga 250129 ?-? 5.577 6.316 8.28e+06 ga 279553 ?-? 6.315 8.248 8.46e+06 ga 273767 ?-? 6.701 7.970 6.29e+06 ga 226565 ?-? 6.536 7.921 9.90e+06 ga 285791 ?-? 6.702 8.374 7.61e+06 ga 276927 ?-? 6.701 8.427 8.74e+06 ga 275708 ?-? 7.394 7.775 1.25e+07 ga 368500 ?-? 7.398 7.666 9.60e+06 ga 377067 ?-? 7.074 8.197 1.07e+07 ga 313640 ?-? 7.157 8.430 9.75e+06 ga 272479 ?-? 1.181 10.533 2.09e+07 ga 714632 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . 'not observed' 12.02 ppm . . . 4.67 . . 31273 1 2 . . H 1 H . 'not observed' 12.02 ppm . . . 4.67 . . 31273 1 stop_ save_