data_31277 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31277 _Entry.Title ; Backbone Modification in the Villin Headpiece Miniprotein: HP35 with Calpha-methyl-Phe at Position 17 ; _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. . . . 31277 2 R. David R. M. . . 31277 3 D. Amin D. M. . . 31277 4 S. Osborne S. W.J. . . 31277 5 W. Horne W. S. . . 31277 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'STRUCTURAL PROTEIN' . 31277 'heterogeneous backbone' . 31277 miniprotein . 31277 proteomimetic . 31277 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31277 spectral_peak_list 1 31277 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 266 31277 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 . 31277 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9YM6 'BMRB Entry Tracking System' 31277 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31277 _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. . . . 31277 1 2 R. David R. M. . . 31277 1 3 D. Amin D. M. . . 31277 1 4 S. Osborne S. W.J. . . 31277 1 5 W. Horne W. S. . . 31277 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31277 _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 . . . . . . 31277 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31277 _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 ; LSDEDFKAVFGLTRSAXANL PLWKQQNLKKEKGLFX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 36 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4058.703 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . LEU . 31277 1 2 . SER . 31277 1 3 . ASP . 31277 1 4 . GLU . 31277 1 5 . ASP . 31277 1 6 . PHE . 31277 1 7 . LYS . 31277 1 8 . ALA . 31277 1 9 . VAL . 31277 1 10 . PHE . 31277 1 11 . GLY . 31277 1 12 . NLE . 31277 1 13 . THR . 31277 1 14 . ARG . 31277 1 15 . SER . 31277 1 16 . ALA . 31277 1 17 . A1APM . 31277 1 18 . ALA . 31277 1 19 . ASN . 31277 1 20 . LEU . 31277 1 21 . PRO . 31277 1 22 . LEU . 31277 1 23 . TRP . 31277 1 24 . LYS . 31277 1 25 . GLN . 31277 1 26 . GLN . 31277 1 27 . ASN . 31277 1 28 . LEU . 31277 1 29 . LYS . 31277 1 30 . LYS . 31277 1 31 . GLU . 31277 1 32 . LYS . 31277 1 33 . GLY . 31277 1 34 . LEU . 31277 1 35 . PHE . 31277 1 36 . NH2 . 31277 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 31277 1 . SER 2 2 31277 1 . ASP 3 3 31277 1 . GLU 4 4 31277 1 . ASP 5 5 31277 1 . PHE 6 6 31277 1 . LYS 7 7 31277 1 . ALA 8 8 31277 1 . VAL 9 9 31277 1 . PHE 10 10 31277 1 . GLY 11 11 31277 1 . NLE 12 12 31277 1 . THR 13 13 31277 1 . ARG 14 14 31277 1 . SER 15 15 31277 1 . ALA 16 16 31277 1 . A1APM 17 17 31277 1 . ALA 18 18 31277 1 . ASN 19 19 31277 1 . LEU 20 20 31277 1 . PRO 21 21 31277 1 . LEU 22 22 31277 1 . TRP 23 23 31277 1 . LYS 24 24 31277 1 . GLN 25 25 31277 1 . GLN 26 26 31277 1 . ASN 27 27 31277 1 . LEU 28 28 31277 1 . LYS 29 29 31277 1 . LYS 30 30 31277 1 . GLU 31 31 31277 1 . LYS 32 32 31277 1 . GLY 33 33 31277 1 . LEU 34 34 31277 1 . PHE 35 35 31277 1 . NH2 36 36 31277 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 31277 _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 . . . . . . . . . . . . . 31277 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 31277 _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' . . . . . . . . . . . . . . . . 31277 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_A1APM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_A1APM _Chem_comp.Entry_ID 31277 _Chem_comp.ID A1APM _Chem_comp.Provenance . _Chem_comp.Name alpha-methyl-L-phenylalanine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code A1APM _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 . _Chem_comp.Paramagnetic . _Chem_comp.Aromatic . _Chem_comp.Formula 'C10 H13 N O2' _Chem_comp.Formula_weight 179.216 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _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_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 . . . . . no . . . . . . . . . . . . . . 1 . 31277 A1APM CA . CA . . C . . S . . . . . no . . . . . . . . . . . . . . 2 . 31277 A1APM C . C . . C . . N . . . . . no . . . . . . . . . . . . . . 3 . 31277 A1APM O . O . . O . . N . . . . . no . . . . . . . . . . . . . . 4 . 31277 A1APM CB . CB . . C . . N . . . . . no . . . . . . . . . . . . . . 5 . 31277 A1APM CG . CG . . C . . N . . . . . yes . . . . . . . . . . . . . . 6 . 31277 A1APM CD1 . CD1 . . C . . N . . . . . yes . . . . . . . . . . . . . . 7 . 31277 A1APM CD2 . CD2 . . C . . N . . . . . yes . . . . . . . . . . . . . . 8 . 31277 A1APM CE1 . CE1 . . C . . N . . . . . yes . . . . . . . . . . . . . . 9 . 31277 A1APM CE2 . CE2 . . C . . N . . . . . yes . . . . . . . . . . . . . . 10 . 31277 A1APM CZ . CZ . . C . . N . . . . . yes . . . . . . . . . . . . . . 11 . 31277 A1APM CM . CM . . C . . N . . . . . no . . . . . . . . . . . . . . 12 . 31277 A1APM OXT . OXT . . O . . N . . . . . no . . . . . . . . . . . . . . 13 . 31277 A1APM H . H . . H . . N . . . . . no . . . . . . . . . . . . . . 14 . 31277 A1APM H2 . H2 . . H . . N . . . . . no . . . . . . . . . . . . . . 15 . 31277 A1APM HB2 . HB2 . . H . . N . . . . . no . . . . . . . . . . . . . . 16 . 31277 A1APM HB3 . HB3 . . H . . N . . . . . no . . . . . . . . . . . . . . 17 . 31277 A1APM HD1 . HD1 . . H . . N . . . . . no . . . . . . . . . . . . . . 18 . 31277 A1APM HD2 . HD2 . . H . . N . . . . . no . . . . . . . . . . . . . . 19 . 31277 A1APM HE1 . HE1 . . H . . N . . . . . no . . . . . . . . . . . . . . 20 . 31277 A1APM HE2 . HE2 . . H . . N . . . . . no . . . . . . . . . . . . . . 21 . 31277 A1APM HZ . HZ . . H . . N . . . . . no . . . . . . . . . . . . . . 22 . 31277 A1APM HM11 . HM11 . . H . . N . . . . . no . . . . . . . . . . . . . . 23 . 31277 A1APM HM2 . HM2 . . H . . N . . . . . no . . . . . . . . . . . . . . 24 . 31277 A1APM HM1 . HM1 . . H . . N . . . . . no . . . . . . . . . . . . . . 25 . 31277 A1APM HXT . HXT . . H . . N . . . . . no . . . . . . . . . . . . . . 26 . 31277 A1APM 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 CM CA no N 1 . 31277 A1APM 2 . SING N CA no N 2 . 31277 A1APM 3 . SING CA C no N 3 . 31277 A1APM 4 . SING CA CB no N 4 . 31277 A1APM 5 . DOUB O C no N 5 . 31277 A1APM 6 . SING CB CG no N 6 . 31277 A1APM 7 . DOUB CD2 CG yes N 7 . 31277 A1APM 8 . SING CD2 CE2 yes N 8 . 31277 A1APM 9 . SING CG CD1 yes N 9 . 31277 A1APM 10 . DOUB CE2 CZ yes N 10 . 31277 A1APM 11 . DOUB CD1 CE1 yes N 11 . 31277 A1APM 12 . SING CZ CE1 yes N 12 . 31277 A1APM 13 . SING C OXT no N 13 . 31277 A1APM 14 . SING N H no N 14 . 31277 A1APM 15 . SING N H2 no N 15 . 31277 A1APM 16 . SING CB HB2 no N 16 . 31277 A1APM 17 . SING CB HB3 no N 17 . 31277 A1APM 18 . SING CD1 HD1 no N 18 . 31277 A1APM 19 . SING CD2 HD2 no N 19 . 31277 A1APM 20 . SING CE1 HE1 no N 20 . 31277 A1APM 21 . SING CE2 HE2 no N 21 . 31277 A1APM 22 . SING CZ HZ no N 22 . 31277 A1APM 23 . SING CM HM11 no N 23 . 31277 A1APM 24 . SING CM HM2 no N 24 . 31277 A1APM 25 . SING CM HM1 no N 25 . 31277 A1APM 26 . SING OXT HXT no N 26 . 31277 A1APM stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 31277 _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 31277 NH2 N SMILES ACDLabs 10.04 31277 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 31277 NH2 [NH2] SMILES CACTVS 3.341 31277 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 31277 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 31277 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31277 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 31277 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 . 31277 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 31277 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 31277 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 . 31277 NH2 2 . SING N HN2 N N 2 . 31277 NH2 stop_ save_ save_chem_comp_NLE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NLE _Chem_comp.Entry_ID 31277 _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 31277 NLE CCCC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31277 NLE CCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 31277 NLE CCCC[CH](N)C(O)=O SMILES CACTVS 3.341 31277 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 31277 NLE LRQKBLKVPFOOQJ-YFKPBYRVSA-N InChIKey InChI 1.03 31277 NLE O=C(O)C(N)CCCC SMILES ACDLabs 10.04 31277 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 31277 NLE L-norleucine 'SYSTEMATIC NAME' ACDLabs 10.04 31277 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 . 31277 NLE CA CA CA CA . C . . S 0 . . . 1 N N . . . . 15.812 . 40.611 . 17.285 . 0.763 0.319 0.492 2 . 31277 NLE C C C C . C . . N 0 . . . 1 N N . . . . 16.773 . 41.690 . 16.789 . 2.084 -0.218 0.003 3 . 31277 NLE O O O O . O . . N 0 . . . 1 N N . . . . 16.479 . 42.322 . 15.753 . 2.747 0.426 -0.776 4 . 31277 NLE OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 17.818 . 41.883 . 17.441 . 2.524 -1.411 0.433 5 . 31277 NLE CB CB CB CB . C . . N 0 . . . 1 N N . . . . 14.816 . 41.205 . 18.283 . -0.375 -0.340 -0.289 6 . 31277 NLE CG CG CG CG . C . . N 0 . . . 1 N N . . . . 13.697 . 40.254 . 18.678 . -1.718 0.110 0.290 7 . 31277 NLE CD CD CD CD . C . . N 0 . . . 1 N N . . . . 12.730 . 40.911 . 19.645 . -2.857 -0.549 -0.491 8 . 31277 NLE CE CE CE CE . C . . N 0 . . . 1 N N . . . . 11.636 . 39.956 . 20.071 . -4.200 -0.099 0.087 9 . 31277 NLE H H H 1HN . H . . N 0 . . . 1 N N . . . . 16.728 . 38.807 . 17.216 . 0.822 2.004 -0.689 10 . 31277 NLE HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N Y . . . . 17.429 . 39.863 . 18.245 . -0.129 2.166 0.666 11 . 31277 NLE HA HA HA HA . H . . N 0 . . . 1 N N . . . . 15.250 . 40.215 . 16.426 . 0.652 0.097 1.553 12 . 31277 NLE HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 18.329 . 42.568 . 17.026 . 3.377 -1.713 0.092 13 . 31277 NLE HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 15.369 . 41.477 . 19.194 . -0.315 -0.046 -1.337 14 . 31277 NLE HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 14.345 . 42.069 . 17.792 . -0.290 -1.424 -0.211 15 . 31277 NLE HG2 HG2 HG2 1HG . H . . N 0 . . . 1 N N . . . . 13.147 . 39.956 . 17.773 . -1.779 -0.184 1.338 16 . 31277 NLE HG3 HG3 HG3 2HG . H . . N 0 . . . 1 N N . . . . 14.143 . 39.379 . 19.173 . -1.803 1.194 0.211 17 . 31277 NLE HD2 HD2 HD2 1HD . H . . N 0 . . . 1 N N . . . . 13.286 . 41.234 . 20.538 . -2.796 -0.255 -1.539 18 . 31277 NLE HD3 HD3 HD3 2HD . H . . N 0 . . . 1 N N . . . . 12.263 . 41.768 . 19.138 . -2.772 -1.633 -0.413 19 . 31277 NLE HE1 HE1 HE1 1HE . H . . N 0 . . . 1 N N . . . . 11.747 . 39.724 . 21.141 . -4.284 0.985 0.009 20 . 31277 NLE HE2 HE2 HE2 2HE . H . . N 0 . . . 1 N N . . . . 10.655 . 40.422 . 19.897 . -5.011 -0.568 -0.469 21 . 31277 NLE HE3 HE3 HE3 3HE . H . . N 0 . . . 1 N N . . . . 11.711 . 39.028 . 19.485 . -4.260 -0.393 1.135 22 . 31277 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 . 31277 NLE 2 . SING N H N N 2 . 31277 NLE 3 . SING N HN2 N N 3 . 31277 NLE 4 . SING CA C N N 4 . 31277 NLE 5 . SING CA CB N N 5 . 31277 NLE 6 . SING CA HA N N 6 . 31277 NLE 7 . DOUB C O N N 7 . 31277 NLE 8 . SING C OXT N N 8 . 31277 NLE 9 . SING OXT HXT N N 9 . 31277 NLE 10 . SING CB CG N N 10 . 31277 NLE 11 . SING CB HB2 N N 11 . 31277 NLE 12 . SING CB HB3 N N 12 . 31277 NLE 13 . SING CG CD N N 13 . 31277 NLE 14 . SING CG HG2 N N 14 . 31277 NLE 15 . SING CG HG3 N N 15 . 31277 NLE 16 . SING CD CE N N 16 . 31277 NLE 17 . SING CD HD2 N N 17 . 31277 NLE 18 . SING CD HD3 N N 18 . 31277 NLE 19 . SING CE HE1 N N 19 . 31277 NLE 20 . SING CE HE2 N N 20 . 31277 NLE 21 . SING CE HE3 N N 21 . 31277 NLE stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31277 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mM Villin-1 headpiece: Met12Nle, Phe17alphaMePhe, 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, Phe17alphaMePhe' 'natural abundance' . . 1 $entity_1 . . 1.0 . . mM . . . . 31277 1 2 DSS 'natural abundance' . . . . . . 0.2 . . mM . . . . 31277 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 31277 _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 31277 1 pH 5.0 . pH 31277 1 pressure 1 . atm 31277 1 temperature 288 . K 31277 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31277 _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' . . 31277 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 31277 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31277 _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' . . 31277 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 31277 2 'peak picking' . 31277 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31277 _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" . . 31277 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31277 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 31277 _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 31277 _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 . . . 31277 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 31277 _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 . . . . . . . . . . . . . . . . . 31277 1 2 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31277 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31277 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 31277 _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 . . . . . 31277 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 31277 _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' . . . 31277 1 2 '2D 1H-1H COSY' . . . 31277 1 3 '2D 1H-1H NOESY' . . . 31277 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 4.256 0.000 . 1 . . . . A 1 LEU HA . 31277 1 2 . 1 . 1 1 1 LEU HB2 H 1 1.834 0.000 . 2 . . . . A 1 LEU HB2 . 31277 1 3 . 1 . 1 1 1 LEU HB3 H 1 1.834 0.000 . 2 . . . . A 1 LEU HB3 . 31277 1 4 . 1 . 1 1 1 LEU HG H 1 1.834 0.000 . 1 . . . . A 1 LEU HG . 31277 1 5 . 1 . 1 1 1 LEU HD11 H 1 0.935 0.000 . 2 . . . . A 1 LEU HD11 . 31277 1 6 . 1 . 1 1 1 LEU HD12 H 1 0.935 0.000 . 2 . . . . A 1 LEU HD12 . 31277 1 7 . 1 . 1 1 1 LEU HD13 H 1 0.935 0.000 . 2 . . . . A 1 LEU HD13 . 31277 1 8 . 1 . 1 1 1 LEU HD21 H 1 0.935 0.000 . 2 . . . . A 1 LEU HD21 . 31277 1 9 . 1 . 1 1 1 LEU HD22 H 1 0.935 0.000 . 2 . . . . A 1 LEU HD22 . 31277 1 10 . 1 . 1 1 1 LEU HD23 H 1 0.935 0.000 . 2 . . . . A 1 LEU HD23 . 31277 1 11 . 1 . 1 2 2 SER H H 1 9.749 0.001 . 1 . . . . A 2 SER H . 31277 1 12 . 1 . 1 2 2 SER HA H 1 4.618 0.000 . 1 . . . . A 2 SER HA . 31277 1 13 . 1 . 1 2 2 SER HB2 H 1 4.403 0.000 . 2 . . . . A 2 SER HB2 . 31277 1 14 . 1 . 1 2 2 SER HB3 H 1 4.114 0.001 . 2 . . . . A 2 SER HB3 . 31277 1 15 . 1 . 1 3 3 ASP H H 1 9.261 0.000 . 1 . . . . A 3 ASP H . 31277 1 16 . 1 . 1 3 3 ASP HA H 1 4.401 0.000 . 1 . . . . A 3 ASP HA . 31277 1 17 . 1 . 1 3 3 ASP HB2 H 1 2.727 0.000 . 2 . . . . A 3 ASP HB2 . 31277 1 18 . 1 . 1 4 4 GLU H H 1 8.897 0.000 . 1 . . . . A 4 GLU H . 31277 1 19 . 1 . 1 4 4 GLU HA H 1 4.119 0.001 . 1 . . . . A 4 GLU HA . 31277 1 20 . 1 . 1 4 4 GLU HB2 H 1 2.033 0.000 . 2 . . . . A 4 GLU HB2 . 31277 1 21 . 1 . 1 4 4 GLU HB3 H 1 2.033 0.000 . 2 . . . . A 4 GLU HB3 . 31277 1 22 . 1 . 1 4 4 GLU HG2 H 1 2.339 0.000 . 2 . . . . A 4 GLU HG2 . 31277 1 23 . 1 . 1 5 5 ASP H H 1 8.075 0.001 . 1 . . . . A 5 ASP H . 31277 1 24 . 1 . 1 5 5 ASP HA H 1 4.513 0.001 . 1 . . . . A 5 ASP HA . 31277 1 25 . 1 . 1 5 5 ASP HB2 H 1 2.665 0.002 . 2 . . . . A 5 ASP HB2 . 31277 1 26 . 1 . 1 6 6 PHE H H 1 8.815 0.000 . 1 . . . . A 6 PHE H . 31277 1 27 . 1 . 1 6 6 PHE HA H 1 3.938 0.001 . 1 . . . . A 6 PHE HA . 31277 1 28 . 1 . 1 6 6 PHE HB2 H 1 3.414 0.002 . 2 . . . . A 6 PHE HB2 . 31277 1 29 . 1 . 1 6 6 PHE HB3 H 1 3.017 0.001 . 2 . . . . A 6 PHE HB3 . 31277 1 30 . 1 . 1 6 6 PHE HD1 H 1 7.178 0.001 . 3 . . . . A 6 PHE HD1 . 31277 1 31 . 1 . 1 6 6 PHE HD2 H 1 7.178 0.001 . 3 . . . . A 6 PHE HD2 . 31277 1 32 . 1 . 1 6 6 PHE HE1 H 1 6.586 0.001 . 3 . . . . A 6 PHE HE1 . 31277 1 33 . 1 . 1 6 6 PHE HE2 H 1 6.586 0.001 . 3 . . . . A 6 PHE HE2 . 31277 1 34 . 1 . 1 6 6 PHE HZ H 1 5.530 0.000 . 1 . . . . A 6 PHE HZ . 31277 1 35 . 1 . 1 7 7 LYS H H 1 7.877 0.001 . 1 . . . . A 7 LYS H . 31277 1 36 . 1 . 1 7 7 LYS HA H 1 4.342 0.001 . 1 . . . . A 7 LYS HA . 31277 1 37 . 1 . 1 7 7 LYS HB2 H 1 1.943 0.001 . 2 . . . . A 7 LYS HB2 . 31277 1 38 . 1 . 1 7 7 LYS HB3 H 1 1.907 0.001 . 2 . . . . A 7 LYS HB3 . 31277 1 39 . 1 . 1 7 7 LYS HG2 H 1 1.401 0.000 . 2 . . . . A 7 LYS HG2 . 31277 1 40 . 1 . 1 7 7 LYS HG3 H 1 1.285 0.005 . 2 . . . . A 7 LYS HG3 . 31277 1 41 . 1 . 1 7 7 LYS HD2 H 1 1.636 0.000 . 2 . . . . A 7 LYS HD2 . 31277 1 42 . 1 . 1 7 7 LYS HD3 H 1 1.636 0.000 . 2 . . . . A 7 LYS HD3 . 31277 1 43 . 1 . 1 7 7 LYS HE2 H 1 2.925 0.000 . 2 . . . . A 7 LYS HE2 . 31277 1 44 . 1 . 1 7 7 LYS HE3 H 1 2.925 0.000 . 2 . . . . A 7 LYS HE3 . 31277 1 45 . 1 . 1 8 8 ALA H H 1 7.800 0.000 . 1 . . . . A 8 ALA H . 31277 1 46 . 1 . 1 8 8 ALA HA H 1 4.103 0.000 . 1 . . . . A 8 ALA HA . 31277 1 47 . 1 . 1 8 8 ALA HB1 H 1 1.533 0.001 . 1 . . . . A 8 ALA HB1 . 31277 1 48 . 1 . 1 8 8 ALA HB2 H 1 1.533 0.001 . 1 . . . . A 8 ALA HB2 . 31277 1 49 . 1 . 1 8 8 ALA HB3 H 1 1.533 0.001 . 1 . . . . A 8 ALA HB3 . 31277 1 50 . 1 . 1 9 9 VAL H H 1 7.931 0.003 . 1 . . . . A 9 VAL H . 31277 1 51 . 1 . 1 9 9 VAL HA H 1 3.588 0.001 . 1 . . . . A 9 VAL HA . 31277 1 52 . 1 . 1 9 9 VAL HB H 1 1.534 0.003 . 1 . . . . A 9 VAL HB . 31277 1 53 . 1 . 1 9 9 VAL HG11 H 1 -0.051 0.000 . 2 . . . . A 9 VAL HG11 . 31277 1 54 . 1 . 1 9 9 VAL HG12 H 1 -0.051 0.000 . 2 . . . . A 9 VAL HG12 . 31277 1 55 . 1 . 1 9 9 VAL HG13 H 1 -0.051 0.000 . 2 . . . . A 9 VAL HG13 . 31277 1 56 . 1 . 1 9 9 VAL HG21 H 1 0.806 0.002 . 2 . . . . A 9 VAL HG21 . 31277 1 57 . 1 . 1 9 9 VAL HG22 H 1 0.806 0.002 . 2 . . . . A 9 VAL HG22 . 31277 1 58 . 1 . 1 9 9 VAL HG23 H 1 0.806 0.002 . 2 . . . . A 9 VAL HG23 . 31277 1 59 . 1 . 1 10 10 PHE H H 1 8.323 0.001 . 1 . . . . A 10 PHE H . 31277 1 60 . 1 . 1 10 10 PHE HA H 1 4.342 0.000 . 1 . . . . A 10 PHE HA . 31277 1 61 . 1 . 1 10 10 PHE HB2 H 1 3.067 0.001 . 2 . . . . A 10 PHE HB2 . 31277 1 62 . 1 . 1 10 10 PHE HB3 H 1 2.640 0.000 . 2 . . . . A 10 PHE HB3 . 31277 1 63 . 1 . 1 10 10 PHE HD1 H 1 6.531 0.002 . 3 . . . . A 10 PHE HD1 . 31277 1 64 . 1 . 1 10 10 PHE HD2 H 1 6.531 0.002 . 3 . . . . A 10 PHE HD2 . 31277 1 65 . 1 . 1 10 10 PHE HE1 H 1 6.736 0.001 . 3 . . . . A 10 PHE HE1 . 31277 1 66 . 1 . 1 10 10 PHE HE2 H 1 6.736 0.001 . 3 . . . . A 10 PHE HE2 . 31277 1 67 . 1 . 1 10 10 PHE HZ H 1 6.908 0.000 . 1 . . . . A 10 PHE HZ . 31277 1 68 . 1 . 1 11 11 GLY H H 1 8.398 0.001 . 1 . . . . A 11 GLY H . 31277 1 69 . 1 . 1 11 11 GLY HA2 H 1 3.913 0.003 . 2 . . . . A 11 GLY HA2 . 31277 1 70 . 1 . 1 12 12 NLE H H 1 7.394 0.002 . 1 . . . . A 12 NLE H . 31277 1 71 . 1 . 1 12 12 NLE HA H 1 4.739 0.001 . 1 . . . . A 12 NLE HA . 31277 1 72 . 1 . 1 12 12 NLE HB2 H 1 1.620 0.004 . 2 . . . . A 12 NLE HB2 . 31277 1 73 . 1 . 1 12 12 NLE HB3 H 1 2.055 0.000 . 2 . . . . A 12 NLE HB3 . 31277 1 74 . 1 . 1 12 12 NLE HD2 H 1 1.272 0.000 . 2 . . . . A 12 NLE HD2 . 31277 1 75 . 1 . 1 12 12 NLE HD3 H 1 1.376 0.002 . 2 . . . . A 12 NLE HD3 . 31277 1 76 . 1 . 1 12 12 NLE HE1 H 1 0.893 0.004 . 1 . . . . A 12 NLE HE1 . 31277 1 77 . 1 . 1 12 12 NLE HE2 H 1 0.893 0.004 . 1 . . . . A 12 NLE HE2 . 31277 1 78 . 1 . 1 12 12 NLE HE3 H 1 0.893 0.004 . 1 . . . . A 12 NLE HE3 . 31277 1 79 . 1 . 1 12 12 NLE HG2 H 1 1.277 0.000 . 2 . . . . A 12 NLE HG2 . 31277 1 80 . 1 . 1 12 12 NLE HG3 H 1 1.413 0.000 . 2 . . . . A 12 NLE HG3 . 31277 1 81 . 1 . 1 13 13 THR H H 1 8.130 0.001 . 1 . . . . A 13 THR H . 31277 1 82 . 1 . 1 13 13 THR HA H 1 4.516 0.001 . 1 . . . . A 13 THR HA . 31277 1 83 . 1 . 1 13 13 THR HB H 1 4.651 0.003 . 1 . . . . A 13 THR HB . 31277 1 84 . 1 . 1 13 13 THR HG21 H 1 1.357 0.000 . 1 . . . . A 13 THR HG21 . 31277 1 85 . 1 . 1 13 13 THR HG22 H 1 1.357 0.000 . 1 . . . . A 13 THR HG22 . 31277 1 86 . 1 . 1 13 13 THR HG23 H 1 1.357 0.000 . 1 . . . . A 13 THR HG23 . 31277 1 87 . 1 . 1 14 14 ARG H H 1 8.757 0.001 . 1 . . . . A 14 ARG H . 31277 1 88 . 1 . 1 14 14 ARG HA H 1 3.254 0.001 . 1 . . . . A 14 ARG HA . 31277 1 89 . 1 . 1 14 14 ARG HB2 H 1 1.332 0.000 . 2 . . . . A 14 ARG HB2 . 31277 1 90 . 1 . 1 14 14 ARG HB3 H 1 1.103 0.001 . 2 . . . . A 14 ARG HB3 . 31277 1 91 . 1 . 1 14 14 ARG HG2 H 1 0.808 0.001 . 2 . . . . A 14 ARG HG2 . 31277 1 92 . 1 . 1 14 14 ARG HG3 H 1 0.622 0.001 . 2 . . . . A 14 ARG HG3 . 31277 1 93 . 1 . 1 14 14 ARG HD2 H 1 2.859 0.001 . 2 . . . . A 14 ARG HD2 . 31277 1 94 . 1 . 1 14 14 ARG HD3 H 1 2.750 0.000 . 2 . . . . A 14 ARG HD3 . 31277 1 95 . 1 . 1 14 14 ARG HE H 1 7.046 0.002 . 1 . . . . A 14 ARG HE . 31277 1 96 . 1 . 1 15 15 SER H H 1 8.190 0.001 . 1 . . . . A 15 SER H . 31277 1 97 . 1 . 1 15 15 SER HA H 1 4.076 0.000 . 1 . . . . A 15 SER HA . 31277 1 98 . 1 . 1 15 15 SER HB2 H 1 3.795 0.001 . 2 . . . . A 15 SER HB2 . 31277 1 99 . 1 . 1 15 15 SER HB3 H 1 3.757 0.001 . 2 . . . . A 15 SER HB3 . 31277 1 100 . 1 . 1 16 16 ALA H H 1 7.705 0.002 . 1 . . . . A 16 ALA H . 31277 1 101 . 1 . 1 16 16 ALA HA H 1 4.082 0.000 . 1 . . . . A 16 ALA HA . 31277 1 102 . 1 . 1 16 16 ALA HB1 H 1 1.462 0.002 . 1 . . . . A 16 ALA HB1 . 31277 1 103 . 1 . 1 16 16 ALA HB2 H 1 1.462 0.002 . 1 . . . . A 16 ALA HB2 . 31277 1 104 . 1 . 1 16 16 ALA HB3 H 1 1.462 0.002 . 1 . . . . A 16 ALA HB3 . 31277 1 105 . 1 . 1 17 17 A1APM H H 1 8.664 0.001 . 1 . . . . A 17 A1APM H . 31277 1 106 . 1 . 1 17 17 A1APM HB2 H 1 2.802 0.001 . 2 . . . . A 17 A1APM HB2 . 31277 1 107 . 1 . 1 17 17 A1APM HB3 H 1 3.508 0.001 . 2 . . . . A 17 A1APM HB3 . 31277 1 108 . 1 . 1 17 17 A1APM HD1 H 1 6.789 0.003 . . . . . . A 17 A1APM HD1 . 31277 1 109 . 1 . 1 17 17 A1APM HD2 H 1 6.789 0.003 . . . . . . A 17 A1APM HD2 . 31277 1 110 . 1 . 1 17 17 A1APM HE1 H 1 6.892 0.000 . . . . . . A 17 A1APM HE1 . 31277 1 111 . 1 . 1 17 17 A1APM HE2 H 1 6.892 0.000 . . . . . . A 17 A1APM HE2 . 31277 1 112 . 1 . 1 17 17 A1APM HM1 H 1 1.230 0.000 . 1 . . . . A 17 A1APM HM1 . 31277 1 113 . 1 . 1 17 17 A1APM HM11 H 1 1.230 0.000 . 1 . . . . A 17 A1APM HM11 . 31277 1 114 . 1 . 1 17 17 A1APM HM2 H 1 1.230 0.000 . 1 . . . . A 17 A1APM HM2 . 31277 1 115 . 1 . 1 17 17 A1APM HZ H 1 6.996 0.000 . 1 . . . . A 17 A1APM HZ . 31277 1 116 . 1 . 1 18 18 ALA H H 1 7.661 0.001 . 1 . . . . A 18 ALA H . 31277 1 117 . 1 . 1 18 18 ALA HA H 1 3.991 0.001 . 1 . . . . A 18 ALA HA . 31277 1 118 . 1 . 1 18 18 ALA HB1 H 1 1.467 0.001 . 1 . . . . A 18 ALA HB1 . 31277 1 119 . 1 . 1 18 18 ALA HB2 H 1 1.467 0.001 . 1 . . . . A 18 ALA HB2 . 31277 1 120 . 1 . 1 18 18 ALA HB3 H 1 1.467 0.001 . 1 . . . . A 18 ALA HB3 . 31277 1 121 . 1 . 1 19 19 ASN H H 1 7.602 0.001 . 1 . . . . A 19 ASN H . 31277 1 122 . 1 . 1 19 19 ASN HA H 1 4.686 0.001 . 1 . . . . A 19 ASN HA . 31277 1 123 . 1 . 1 19 19 ASN HB2 H 1 2.871 0.001 . 2 . . . . A 19 ASN HB2 . 31277 1 124 . 1 . 1 19 19 ASN HB3 H 1 2.718 0.003 . 2 . . . . A 19 ASN HB3 . 31277 1 125 . 1 . 1 19 19 ASN HD21 H 1 6.914 0.000 . 2 . . . . A 19 ASN HD21 . 31277 1 126 . 1 . 1 19 19 ASN HD22 H 1 7.514 0.002 . 2 . . . . A 19 ASN HD22 . 31277 1 127 . 1 . 1 20 20 LEU H H 1 7.343 0.001 . 1 . . . . A 20 LEU H . 31277 1 128 . 1 . 1 20 20 LEU HA H 1 4.469 0.000 . 1 . . . . A 20 LEU HA . 31277 1 129 . 1 . 1 20 20 LEU HB2 H 1 1.514 0.001 . 2 . . . . A 20 LEU HB2 . 31277 1 130 . 1 . 1 20 20 LEU HB3 H 1 1.007 0.002 . 2 . . . . A 20 LEU HB3 . 31277 1 131 . 1 . 1 20 20 LEU HG H 1 1.652 0.001 . 1 . . . . A 20 LEU HG . 31277 1 132 . 1 . 1 20 20 LEU HD11 H 1 0.541 0.002 . 2 . . . . A 20 LEU HD11 . 31277 1 133 . 1 . 1 20 20 LEU HD12 H 1 0.541 0.002 . 2 . . . . A 20 LEU HD12 . 31277 1 134 . 1 . 1 20 20 LEU HD13 H 1 0.541 0.002 . 2 . . . . A 20 LEU HD13 . 31277 1 135 . 1 . 1 20 20 LEU HD21 H 1 0.756 0.001 . 2 . . . . A 20 LEU HD21 . 31277 1 136 . 1 . 1 20 20 LEU HD22 H 1 0.756 0.001 . 2 . . . . A 20 LEU HD22 . 31277 1 137 . 1 . 1 20 20 LEU HD23 H 1 0.756 0.001 . 2 . . . . A 20 LEU HD23 . 31277 1 138 . 1 . 1 21 21 PRO HA H 1 4.361 0.001 . 1 . . . . A 21 PRO HA . 31277 1 139 . 1 . 1 21 21 PRO HB2 H 1 2.383 0.004 . 2 . . . . A 21 PRO HB2 . 31277 1 140 . 1 . 1 21 21 PRO HB3 H 1 1.166 0.003 . 2 . . . . A 21 PRO HB3 . 31277 1 141 . 1 . 1 21 21 PRO HG2 H 1 2.084 0.003 . 2 . . . . A 21 PRO HG2 . 31277 1 142 . 1 . 1 21 21 PRO HG3 H 1 1.647 0.001 . 2 . . . . A 21 PRO HG3 . 31277 1 143 . 1 . 1 21 21 PRO HD2 H 1 3.798 0.001 . 2 . . . . A 21 PRO HD2 . 31277 1 144 . 1 . 1 21 21 PRO HD3 H 1 3.144 0.001 . 2 . . . . A 21 PRO HD3 . 31277 1 145 . 1 . 1 22 22 LEU H H 1 8.880 0.000 . 1 . . . . A 22 LEU H . 31277 1 146 . 1 . 1 22 22 LEU HA H 1 3.800 0.001 . 1 . . . . A 22 LEU HA . 31277 1 147 . 1 . 1 22 22 LEU HB2 H 1 1.734 0.001 . 2 . . . . A 22 LEU HB2 . 31277 1 148 . 1 . 1 22 22 LEU HB3 H 1 1.734 0.001 . 2 . . . . A 22 LEU HB3 . 31277 1 149 . 1 . 1 22 22 LEU HG H 1 1.624 0.003 . 1 . . . . A 22 LEU HG . 31277 1 150 . 1 . 1 22 22 LEU HD11 H 1 0.919 0.000 . 2 . . . . A 22 LEU HD11 . 31277 1 151 . 1 . 1 22 22 LEU HD12 H 1 0.919 0.000 . 2 . . . . A 22 LEU HD12 . 31277 1 152 . 1 . 1 22 22 LEU HD13 H 1 0.919 0.000 . 2 . . . . A 22 LEU HD13 . 31277 1 153 . 1 . 1 22 22 LEU HD21 H 1 0.953 0.000 . 2 . . . . A 22 LEU HD21 . 31277 1 154 . 1 . 1 22 22 LEU HD22 H 1 0.953 0.000 . 2 . . . . A 22 LEU HD22 . 31277 1 155 . 1 . 1 22 22 LEU HD23 H 1 0.953 0.000 . 2 . . . . A 22 LEU HD23 . 31277 1 156 . 1 . 1 23 23 TRP H H 1 8.087 0.001 . 1 . . . . A 23 TRP H . 31277 1 157 . 1 . 1 23 23 TRP HA H 1 4.417 0.000 . 1 . . . . A 23 TRP HA . 31277 1 158 . 1 . 1 23 23 TRP HB2 H 1 3.486 0.001 . 2 . . . . A 23 TRP HB2 . 31277 1 159 . 1 . 1 23 23 TRP HB3 H 1 3.232 0.003 . 2 . . . . A 23 TRP HB3 . 31277 1 160 . 1 . 1 23 23 TRP HD1 H 1 7.550 0.001 . 1 . . . . A 23 TRP HD1 . 31277 1 161 . 1 . 1 23 23 TRP HE1 H 1 10.532 0.000 . 1 . . . . A 23 TRP HE1 . 31277 1 162 . 1 . 1 23 23 TRP HE3 H 1 7.389 0.002 . 1 . . . . A 23 TRP HE3 . 31277 1 163 . 1 . 1 23 23 TRP HZ2 H 1 7.515 0.003 . 1 . . . . A 23 TRP HZ2 . 31277 1 164 . 1 . 1 23 23 TRP HZ3 H 1 7.096 0.002 . 1 . . . . A 23 TRP HZ3 . 31277 1 165 . 1 . 1 23 23 TRP HH2 H 1 7.246 0.001 . 1 . . . . A 23 TRP HH2 . 31277 1 166 . 1 . 1 24 24 LYS H H 1 6.219 0.002 . 1 . . . . A 24 LYS H . 31277 1 167 . 1 . 1 24 24 LYS HA H 1 3.687 0.001 . 1 . . . . A 24 LYS HA . 31277 1 168 . 1 . 1 24 24 LYS HB2 H 1 1.306 0.001 . 2 . . . . A 24 LYS HB2 . 31277 1 169 . 1 . 1 24 24 LYS HB3 H 1 0.650 0.004 . 2 . . . . A 24 LYS HB3 . 31277 1 170 . 1 . 1 24 24 LYS HG2 H 1 0.402 0.004 . 2 . . . . A 24 LYS HG2 . 31277 1 171 . 1 . 1 24 24 LYS HG3 H 1 0.402 0.004 . 2 . . . . A 24 LYS HG3 . 31277 1 172 . 1 . 1 24 24 LYS HD2 H 1 1.387 0.003 . 2 . . . . A 24 LYS HD2 . 31277 1 173 . 1 . 1 24 24 LYS HD3 H 1 1.387 0.003 . 2 . . . . A 24 LYS HD3 . 31277 1 174 . 1 . 1 24 24 LYS HE2 H 1 2.811 0.001 . 2 . . . . A 24 LYS HE2 . 31277 1 175 . 1 . 1 24 24 LYS HE3 H 1 2.724 0.000 . 2 . . . . A 24 LYS HE3 . 31277 1 176 . 1 . 1 25 25 GLN H H 1 7.684 0.001 . 1 . . . . A 25 GLN H . 31277 1 177 . 1 . 1 25 25 GLN HA H 1 3.308 0.000 . 1 . . . . A 25 GLN HA . 31277 1 178 . 1 . 1 25 25 GLN HB2 H 1 2.121 0.003 . 2 . . . . A 25 GLN HB2 . 31277 1 179 . 1 . 1 25 25 GLN HB3 H 1 1.947 0.001 . 2 . . . . A 25 GLN HB3 . 31277 1 180 . 1 . 1 25 25 GLN HG2 H 1 1.888 0.002 . 2 . . . . A 25 GLN HG2 . 31277 1 181 . 1 . 1 25 25 GLN HG3 H 1 1.148 0.000 . 2 . . . . A 25 GLN HG3 . 31277 1 182 . 1 . 1 25 25 GLN HE21 H 1 6.644 0.001 . 2 . . . . A 25 GLN HE21 . 31277 1 183 . 1 . 1 25 25 GLN HE22 H 1 7.497 0.000 . 2 . . . . A 25 GLN HE22 . 31277 1 184 . 1 . 1 26 26 GLN H H 1 8.294 0.001 . 1 . . . . A 26 GLN H . 31277 1 185 . 1 . 1 26 26 GLN HA H 1 4.042 0.001 . 1 . . . . A 26 GLN HA . 31277 1 186 . 1 . 1 26 26 GLN HB2 H 1 2.244 0.000 . 2 . . . . A 26 GLN HB2 . 31277 1 187 . 1 . 1 26 26 GLN HB3 H 1 2.076 0.000 . 2 . . . . A 26 GLN HB3 . 31277 1 188 . 1 . 1 26 26 GLN HG2 H 1 2.542 0.000 . 2 . . . . A 26 GLN HG2 . 31277 1 189 . 1 . 1 26 26 GLN HG3 H 1 2.443 0.002 . 2 . . . . A 26 GLN HG3 . 31277 1 190 . 1 . 1 26 26 GLN HE21 H 1 6.998 0.000 . 2 . . . . A 26 GLN HE21 . 31277 1 191 . 1 . 1 26 26 GLN HE22 H 1 7.508 0.002 . 2 . . . . A 26 GLN HE22 . 31277 1 192 . 1 . 1 27 27 ASN H H 1 7.777 0.000 . 1 . . . . A 27 ASN H . 31277 1 193 . 1 . 1 27 27 ASN HA H 1 4.550 0.000 . 1 . . . . A 27 ASN HA . 31277 1 194 . 1 . 1 27 27 ASN HB2 H 1 2.944 0.000 . 2 . . . . A 27 ASN HB2 . 31277 1 195 . 1 . 1 27 27 ASN HB3 H 1 2.944 0.000 . 2 . . . . A 27 ASN HB3 . 31277 1 196 . 1 . 1 27 27 ASN HD21 H 1 7.269 0.003 . 2 . . . . A 27 ASN HD21 . 31277 1 197 . 1 . 1 27 27 ASN HD22 H 1 7.864 0.000 . 2 . . . . A 27 ASN HD22 . 31277 1 198 . 1 . 1 28 28 LEU H H 1 8.181 0.001 . 1 . . . . A 28 LEU H . 31277 1 199 . 1 . 1 28 28 LEU HA H 1 4.257 0.001 . 1 . . . . A 28 LEU HA . 31277 1 200 . 1 . 1 28 28 LEU HB2 H 1 1.997 0.000 . 2 . . . . A 28 LEU HB2 . 31277 1 201 . 1 . 1 28 28 LEU HB3 H 1 1.660 0.000 . 2 . . . . A 28 LEU HB3 . 31277 1 202 . 1 . 1 28 28 LEU HG H 1 1.779 0.002 . 1 . . . . A 28 LEU HG . 31277 1 203 . 1 . 1 28 28 LEU HD11 H 1 0.791 0.002 . 2 . . . . A 28 LEU HD11 . 31277 1 204 . 1 . 1 28 28 LEU HD12 H 1 0.791 0.002 . 2 . . . . A 28 LEU HD12 . 31277 1 205 . 1 . 1 28 28 LEU HD13 H 1 0.791 0.002 . 2 . . . . A 28 LEU HD13 . 31277 1 206 . 1 . 1 28 28 LEU HD21 H 1 0.979 0.002 . 2 . . . . A 28 LEU HD21 . 31277 1 207 . 1 . 1 28 28 LEU HD22 H 1 0.979 0.002 . 2 . . . . A 28 LEU HD22 . 31277 1 208 . 1 . 1 28 28 LEU HD23 H 1 0.979 0.002 . 2 . . . . A 28 LEU HD23 . 31277 1 209 . 1 . 1 29 29 LYS H H 1 8.118 0.002 . 1 . . . . A 29 LYS H . 31277 1 210 . 1 . 1 29 29 LYS HA H 1 4.100 0.001 . 1 . . . . A 29 LYS HA . 31277 1 211 . 1 . 1 29 29 LYS HB2 H 1 2.021 0.006 . 2 . . . . A 29 LYS HB2 . 31277 1 212 . 1 . 1 29 29 LYS HB3 H 1 2.021 0.006 . 2 . . . . A 29 LYS HB3 . 31277 1 213 . 1 . 1 29 29 LYS HG2 H 1 1.907 0.001 . 2 . . . . A 29 LYS HG2 . 31277 1 214 . 1 . 1 29 29 LYS HG3 H 1 1.416 0.004 . 2 . . . . A 29 LYS HG3 . 31277 1 215 . 1 . 1 29 29 LYS HD2 H 1 1.778 0.003 . 2 . . . . A 29 LYS HD2 . 31277 1 216 . 1 . 1 29 29 LYS HD3 H 1 1.778 0.003 . 2 . . . . A 29 LYS HD3 . 31277 1 217 . 1 . 1 29 29 LYS HE2 H 1 2.916 0.002 . 2 . . . . A 29 LYS HE2 . 31277 1 218 . 1 . 1 29 29 LYS HE3 H 1 2.916 0.002 . 2 . . . . A 29 LYS HE3 . 31277 1 219 . 1 . 1 30 30 LYS H H 1 8.150 0.002 . 1 . . . . A 30 LYS H . 31277 1 220 . 1 . 1 30 30 LYS HA H 1 4.146 0.003 . 1 . . . . A 30 LYS HA . 31277 1 221 . 1 . 1 30 30 LYS HB2 H 1 2.004 0.003 . 2 . . . . A 30 LYS HB2 . 31277 1 222 . 1 . 1 30 30 LYS HB3 H 1 2.004 0.003 . 2 . . . . A 30 LYS HB3 . 31277 1 223 . 1 . 1 30 30 LYS HG2 H 1 1.555 0.000 . 2 . . . . A 30 LYS HG2 . 31277 1 224 . 1 . 1 30 30 LYS HG3 H 1 1.435 0.001 . 2 . . . . A 30 LYS HG3 . 31277 1 225 . 1 . 1 30 30 LYS HD2 H 1 1.715 0.001 . 2 . . . . A 30 LYS HD2 . 31277 1 226 . 1 . 1 30 30 LYS HD3 H 1 1.715 0.001 . 2 . . . . A 30 LYS HD3 . 31277 1 227 . 1 . 1 30 30 LYS HE2 H 1 2.917 0.003 . 2 . . . . A 30 LYS HE2 . 31277 1 228 . 1 . 1 30 30 LYS HE3 H 1 2.917 0.003 . 2 . . . . A 30 LYS HE3 . 31277 1 229 . 1 . 1 31 31 GLU H H 1 8.368 0.001 . 1 . . . . A 31 GLU H . 31277 1 230 . 1 . 1 31 31 GLU HA H 1 4.136 0.001 . 1 . . . . A 31 GLU HA . 31277 1 231 . 1 . 1 31 31 GLU HB2 H 1 2.187 0.001 . 2 . . . . A 31 GLU HB2 . 31277 1 232 . 1 . 1 31 31 GLU HG2 H 1 2.335 0.000 . 2 . . . . A 31 GLU HG2 . 31277 1 233 . 1 . 1 32 32 LYS H H 1 7.804 0.002 . 1 . . . . A 32 LYS H . 31277 1 234 . 1 . 1 32 32 LYS HA H 1 4.367 0.001 . 1 . . . . A 32 LYS HA . 31277 1 235 . 1 . 1 32 32 LYS HB2 H 1 1.735 0.000 . 2 . . . . A 32 LYS HB2 . 31277 1 236 . 1 . 1 32 32 LYS HB3 H 1 1.689 0.001 . 2 . . . . A 32 LYS HB3 . 31277 1 237 . 1 . 1 32 32 LYS HG2 H 1 1.509 0.000 . 2 . . . . A 32 LYS HG2 . 31277 1 238 . 1 . 1 32 32 LYS HG3 H 1 1.167 0.000 . 2 . . . . A 32 LYS HG3 . 31277 1 239 . 1 . 1 32 32 LYS HD2 H 1 1.560 0.001 . 2 . . . . A 32 LYS HD2 . 31277 1 240 . 1 . 1 32 32 LYS HD3 H 1 1.467 0.001 . 2 . . . . A 32 LYS HD3 . 31277 1 241 . 1 . 1 32 32 LYS HE2 H 1 2.906 0.000 . 2 . . . . A 32 LYS HE2 . 31277 1 242 . 1 . 1 32 32 LYS HE3 H 1 2.906 0.000 . 2 . . . . A 32 LYS HE3 . 31277 1 243 . 1 . 1 33 33 GLY H H 1 7.941 0.001 . 1 . . . . A 33 GLY H . 31277 1 244 . 1 . 1 33 33 GLY HA2 H 1 3.873 0.001 . 2 . . . . A 33 GLY HA2 . 31277 1 245 . 1 . 1 34 34 LEU H H 1 8.010 0.000 . 1 . . . . A 34 LEU H . 31277 1 246 . 1 . 1 34 34 LEU HA H 1 4.345 0.001 . 1 . . . . A 34 LEU HA . 31277 1 247 . 1 . 1 34 34 LEU HB2 H 1 1.528 0.000 . 2 . . . . A 34 LEU HB2 . 31277 1 248 . 1 . 1 34 34 LEU HB3 H 1 1.441 0.008 . 2 . . . . A 34 LEU HB3 . 31277 1 249 . 1 . 1 34 34 LEU HG H 1 1.487 0.000 . 1 . . . . A 34 LEU HG . 31277 1 250 . 1 . 1 34 34 LEU HD11 H 1 0.810 0.001 . 2 . . . . A 34 LEU HD11 . 31277 1 251 . 1 . 1 34 34 LEU HD12 H 1 0.810 0.001 . 2 . . . . A 34 LEU HD12 . 31277 1 252 . 1 . 1 34 34 LEU HD13 H 1 0.810 0.001 . 2 . . . . A 34 LEU HD13 . 31277 1 253 . 1 . 1 34 34 LEU HD21 H 1 0.810 0.001 . 2 . . . . A 34 LEU HD21 . 31277 1 254 . 1 . 1 34 34 LEU HD22 H 1 0.810 0.001 . 2 . . . . A 34 LEU HD22 . 31277 1 255 . 1 . 1 34 34 LEU HD23 H 1 0.810 0.001 . 2 . . . . A 34 LEU HD23 . 31277 1 256 . 1 . 1 35 35 PHE H H 1 8.125 0.001 . 1 . . . . A 35 PHE H . 31277 1 257 . 1 . 1 35 35 PHE HA H 1 4.580 0.000 . 1 . . . . A 35 PHE HA . 31277 1 258 . 1 . 1 35 35 PHE HB2 H 1 3.184 0.001 . 2 . . . . A 35 PHE HB2 . 31277 1 259 . 1 . 1 35 35 PHE HB3 H 1 2.956 0.001 . 2 . . . . A 35 PHE HB3 . 31277 1 260 . 1 . 1 35 35 PHE HD1 H 1 7.265 0.001 . 3 . . . . A 35 PHE HD1 . 31277 1 261 . 1 . 1 35 35 PHE HD2 H 1 7.265 0.001 . 3 . . . . A 35 PHE HD2 . 31277 1 262 . 1 . 1 35 35 PHE HE1 H 1 7.370 0.001 . 3 . . . . A 35 PHE HE1 . 31277 1 263 . 1 . 1 35 35 PHE HE2 H 1 7.370 0.001 . 3 . . . . A 35 PHE HE2 . 31277 1 264 . 1 . 1 35 35 PHE HZ H 1 7.306 0.000 . 1 . . . . A 35 PHE HZ . 31277 1 265 . 1 . 1 36 36 NH2 HN1 H 1 7.158 0.000 . 2 . . . . A 36 NH2 HN1 . 31277 1 266 . 1 . 1 36 36 NH2 HN2 H 1 7.441 0.003 . 2 . . . . A 36 NH2 HN2 . 31277 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 31277 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 Volume Data Height ?-? 0.895 1.459 1.01e+07 ga 225555 ?-? 1.646 10.531 2.55e+06 ga 112242 ?-? 2.078 10.531 2.16e+06 ga 88444 ?-? 2.381 10.531 3.13e+06 ga 137273 ?-? 7.241 10.531 9.70e+05 ga 40714 ?-? 7.549 10.531 1.91e+07 ga 1048523 ?-? 7.512 10.531 8.04e+06 ga 453352 ?-? 8.088 10.531 1.01e+06 ga 48580 ?-? 0.943 9.750 3.02e+06 ga 95935 ?-? 1.831 9.750 5.64e+06 ga 204564 ?-? 2.050 9.260 1.27e+06 ga 37433 ?-? 2.658 9.750 2.03e+06 ga 81466 ?-? 2.816 9.750 6.08e+06 ga 178493 ?-? 2.765 9.261 5.60e+06 ga 274058 ?-? 2.717 9.261 1.21e+07 ga 420000 ?-? 4.111 9.750 8.76e+06 ga 354782 ?-? 4.254 9.750 1.91e+07 ga 912251 ?-? 4.404 9.750 3.66e+06 ga 145772 ?-? 4.112 9.261 4.12e+06 ga 218974 ?-? 4.401 9.261 1.78e+07 ga 844283 ?-? 4.617 9.261 1.68e+07 ga 1026057 ?-? 4.617 9.751 4.93e+06 ga 256218 ?-? 8.072 9.750 1.50e+06 ga 56866 ?-? 8.073 9.262 1.10e+06 ga 47707 ?-? 8.896 9.261 7.31e+06 ga 354071 ?-? 0.620 8.757 1.93e+06 ga 54122 ?-? 1.161 8.880 2.76e+06 ga 97814 ?-? 1.098 8.758 1.11e+07 ga 416677 ?-? 0.952 8.880 1.37e+06 ga 66754 ?-? 0.939 8.816 2.29e+06 ga 79881 ?-? 0.915 8.880 1.55e+06 ga 60042 ?-? 0.807 8.816 1.07e+06 ga 32065 ?-? 0.804 8.758 4.21e+06 ga 137907 ?-? 1.354 8.758 3.80e+06 ga 264459 ?-? 1.323 8.758 6.62e+06 ga 269196 ?-? 1.228 8.665 7.85e+06 ga 332188 ?-? 1.460 8.665 1.02e+07 ga 497130 ?-? 1.620 8.880 4.35e+06 ga 158880 ?-? 1.731 8.880 2.01e+07 ga 742163 ?-? 1.831 8.816 3.26e+06 ga 139033 ?-? 1.365 8.665 1.91e+06 ga 40239 ?-? 2.052 8.665 2.14e+06 ga 70648 ?-? 2.421 8.897 4.00e+06 ga 115831 ?-? 2.383 8.879 2.81e+06 ga 127057 ?-? 2.339 8.897 2.90e+06 ga 99792 ?-? 2.659 8.817 3.08e+06 ga 100272 ?-? 2.766 8.897 3.91e+06 ga 159891 ?-? 2.716 8.897 6.69e+06 ga 219749 ?-? 2.815 8.816 5.21e+06 ga 183494 ?-? 2.801 8.665 1.66e+07 ga 682145 ?-? 3.016 8.816 1.52e+07 ga 574916 ?-? 3.251 8.758 6.22e+06 ga 317589 ?-? 3.252 8.665 3.03e+06 ga 115767 ?-? 3.411 8.816 1.48e+07 ga 404209 ?-? 3.409 8.757 1.25e+06 ga 37481 ?-? 3.506 8.665 1.92e+07 ga 598836 ?-? 3.798 8.880 7.75e+06 ga 363002 ?-? 3.936 8.816 7.05e+06 ga 325295 ?-? 4.117 8.898 1.04e+07 ga 464239 ?-? 4.115 8.815 1.28e+06 ga 53937 ?-? 4.078 8.665 4.46e+06 ga 192021 ?-? 4.359 8.880 2.21e+07 ga 1140176 ?-? 4.400 8.897 6.57e+06 ga 293964 ?-? 4.396 8.816 3.25e+06 ga 134672 ?-? 4.401 8.757 9.75e+05 ga 38130 ?-? 4.512 8.816 3.22e+06 ga 147102 ?-? 4.514 8.757 2.22e+07 ga 1207751 ?-? 4.649 8.758 1.58e+07 ga 692630 ?-? 4.617 8.897 1.15e+06 ga 69551 ?-? 6.584 8.758 1.14e+06 ga 62251 ?-? 6.582 8.665 1.57e+06 ga 62735 ?-? 6.787 8.665 3.47e+06 ga 155758 ?-? 7.178 8.816 3.28e+06 ga 151816 ?-? 7.179 8.758 2.85e+06 ga 153377 ?-? 7.707 8.665 1.17e+07 ga 459793 ?-? 7.659 8.665 7.50e+06 ga 365482 ?-? 7.605 8.666 1.50e+06 ga 51199 ?-? 7.703 8.756 1.40e+06 ga 44945 ?-? 7.547 8.881 9.31e+05 ga 37864 ?-? 7.500 8.880 1.18e+06 ga 37818 ?-? 7.876 8.816 6.98e+06 ga 330487 ?-? 7.800 8.816 1.49e+06 ga 49507 ?-? 8.075 8.897 1.09e+07 ga 496280 ?-? 8.075 8.816 9.51e+06 ga 495763 ?-? 8.188 8.757 6.77e+06 ga 361324 ?-? 8.132 8.758 2.17e+06 ga 68849 ?-? 8.187 8.665 1.35e+06 ga 57117 ?-? 8.131 8.667 1.91e+06 ga 48812 ?-? 2.025 8.897 2.07e+07 ga 549905 ?-? 0.803 8.324 3.66e+06 ga 135334 ?-? 0.799 8.122 2.91e+06 ga 95257 ?-? 0.788 8.182 3.47e+06 ga 133783 ?-? 0.805 8.010 4.69e+06 ga 124774 ?-? 0.802 7.932 1.60e+07 ga 666082 ?-? 0.761 7.931 8.04e+05 ga 56217 ?-? 0.805 7.877 9.75e+05 ga 42895 ?-? 0.805 7.800 2.49e+06 ga 96938 ?-? 0.936 7.933 1.54e+06 ga 32772 ?-? 0.913 8.089 4.89e+05 ga 48517 ?-? 0.978 8.121 1.16e+06 ga 44482 ?-? 0.976 8.181 2.60e+06 ga 105639 ?-? 0.952 8.295 1.45e+06 ga 55447 ?-? 1.099 8.190 4.28e+06 ga 144534 ?-? 1.159 8.088 3.18e+06 ga 129104 ?-? 1.169 7.803 3.11e+06 ga 65771 ?-? 1.282 7.877 2.26e+06 ga 76712 ?-? 1.388 7.875 2.48e+06 ga 51859 ?-? 1.409 7.798 1.60e+06 ga 70729 ?-? 1.368 7.797 9.89e+05 ga 41404 ?-? 1.531 7.799 2.85e+07 ga 1311060 ?-? 1.454 7.798 2.25e+06 ga 88918 ?-? 1.531 7.876 2.79e+06 ga 83892 ?-? 1.531 7.932 2.93e+07 ga 1039896 ?-? 1.465 7.935 1.53e+06 ga 58413 ?-? 1.422 7.935 1.48e+06 ga 40610 ?-? 1.522 8.009 6.72e+06 ga 166587 ?-? 1.474 8.011 5.26e+06 ga 217765 ?-? 1.426 8.011 1.71e+07 ga 366772 ?-? 1.304 8.130 1.14e+06 ga 68778 ?-? 1.266 8.132 1.38e+06 ga 53082 ?-? 1.329 8.190 8.82e+06 ga 206175 ?-? 1.457 8.130 1.40e+07 ga 495219 ?-? 1.413 8.124 6.07e+06 ga 249141 ?-? 1.354 8.131 2.03e+07 ga 822354 ?-? 1.461 8.190 3.04e+06 ga 92371 ?-? 1.433 8.369 1.69e+06 ga 48026 ?-? 1.540 8.370 1.97e+06 ga 52753 ?-? 1.531 8.397 1.70e+06 ga 50363 ?-? 1.532 8.324 1.43e+07 ga 402249 ?-? 1.711 8.368 1.70e+06 ga 42406 ?-? 1.551 8.151 5.96e+06 ga 155159 ?-? 1.532 8.072 1.19e+06 ga 47219 ?-? 1.525 8.124 3.93e+06 ga 108984 ?-? 1.656 8.182 7.64e+06 ga 285499 ?-? 1.653 8.121 9.57e+06 ga 185687 ?-? 1.622 8.087 1.79e+06 ga 68869 ?-? 1.616 8.132 4.33e+06 ga 171638 ?-? 1.711 8.151 2.14e+06 ga 54237 ?-? 1.731 8.088 9.75e+06 ga 435289 ?-? 1.780 8.119 4.60e+06 ga 115954 ?-? 1.778 8.181 1.02e+07 ga 410319 ?-? 1.776 8.152 1.62e+06 ga 55305 ?-? 1.831 8.074 1.96e+06 ga 52816 ?-? 1.948 8.294 6.24e+06 ga 176510 ?-? 1.892 8.294 2.70e+06 ga 89114 ?-? 2.003 8.369 1.18e+07 ga 294903 ?-? 1.906 8.181 1.49e+06 ga 62878 ?-? 1.906 8.150 7.64e+06 ga 236375 ?-? 1.904 8.119 2.01e+07 ga 652872 ?-? 2.023 8.075 1.13e+07 ga 306127 ?-? 2.014 8.120 2.99e+07 ga 593690 ?-? 1.998 8.152 3.04e+07 ga 735077 ?-? 1.993 8.181 2.09e+07 ga 644782 ?-? 2.114 8.294 1.55e+07 ga 375143 ?-? 2.072 8.294 4.42e+06 ga 299233 ?-? 2.239 8.295 1.34e+07 ga 504166 ?-? 2.228 8.369 1.71e+07 ga 424901 ?-? 2.184 8.368 8.32e+06 ga 319617 ?-? 2.333 8.368 3.43e+06 ga 95463 ?-? 2.539 8.294 8.65e+06 ga 275293 ?-? 2.478 8.368 4.87e+06 ga 162309 ?-? 2.440 8.294 5.98e+06 ga 194859 ?-? 2.422 8.076 1.58e+06 ga 42113 ?-? 2.382 8.088 1.34e+06 ga 73410 ?-? 2.639 8.397 3.37e+06 ga 87042 ?-? 2.640 8.323 1.64e+07 ga 404840 ?-? 2.660 8.074 7.39e+06 ga 219866 ?-? 2.814 8.074 1.49e+07 ga 473645 ?-? 2.943 8.182 9.91e+06 ga 425732 ?-? 2.951 8.125 8.94e+06 ga 290173 ?-? 2.940 8.295 1.49e+06 ga 40665 ?-? 3.065 8.398 1.90e+06 ga 61629 ?-? 3.065 8.323 6.44e+06 ga 216703 ?-? 3.228 8.088 1.45e+07 ga 551515 ?-? 3.179 8.125 4.96e+06 ga 170321 ?-? 3.306 8.181 2.34e+06 ga 91739 ?-? 3.252 8.190 3.16e+06 ga 123973 ?-? 3.304 8.295 3.14e+06 ga 125031 ?-? 3.483 8.088 5.86e+06 ga 282253 ?-? 3.412 7.877 1.22e+07 ga 368345 ?-? 3.585 7.931 7.15e+06 ga 332005 ?-? 3.585 8.323 4.28e+06 ga 132475 ?-? 3.686 8.295 9.20e+05 ga 42300 ?-? 3.687 8.181 1.77e+06 ga 67010 ?-? 3.798 8.295 2.01e+06 ga 89623 ?-? 3.796 8.190 8.33e+06 ga 342196 ?-? 3.757 8.190 1.17e+07 ga 337690 ?-? 3.798 8.089 3.33e+06 ga 154938 ?-? 3.931 8.322 3.17e+06 ga 74572 ?-? 3.911 8.397 2.05e+07 ga 543087 ?-? 4.041 8.295 8.76e+06 ga 386962 ?-? 4.076 8.190 1.15e+07 ga 473499 ?-? 4.043 8.151 2.33e+06 ga 62133 ?-? 4.043 8.119 3.96e+06 ga 137604 ?-? 3.976 8.009 5.60e+06 ga 158792 ?-? 3.974 7.942 1.31e+07 ga 301693 ?-? 3.869 8.010 6.18e+06 ga 185357 ?-? 3.870 7.941 1.63e+07 ga 472690 ?-? 4.145 8.010 2.92e+06 ga 93496 ?-? 4.141 7.942 3.67e+06 ga 120252 ?-? 4.100 8.011 1.85e+06 ga 56698 ?-? 4.102 7.933 4.90e+06 ga 163927 ?-? 4.146 8.151 1.07e+07 ga 464196 ?-? 4.136 8.122 6.15e+06 ga 123585 ?-? 4.116 8.074 5.31e+06 ga 195782 ?-? 4.096 8.151 5.27e+06 ga 238221 ?-? 4.096 8.119 8.59e+06 ga 428930 ?-? 4.138 8.397 1.33e+07 ga 329177 ?-? 4.139 8.369 1.59e+07 ga 686006 ?-? 4.137 8.328 1.95e+06 ga 36951 ?-? 4.254 8.368 3.82e+06 ga 158238 ?-? 4.341 8.397 8.10e+06 ga 299434 ?-? 4.340 8.324 1.10e+07 ga 370393 ?-? 4.414 8.294 3.18e+06 ga 168574 ?-? 4.257 8.182 7.69e+06 ga 428510 ?-? 4.257 8.119 5.69e+06 ga 176788 ?-? 4.254 8.154 2.04e+06 ga 63571 ?-? 4.345 8.126 1.20e+07 ga 390440 ?-? 4.415 8.088 1.05e+07 ga 586374 ?-? 4.358 8.088 2.02e+06 ga 69935 ?-? 4.573 8.125 5.20e+06 ga 267834 ?-? 4.549 8.181 4.57e+06 ga 170559 ?-? 4.549 8.152 3.66e+06 ga 184820 ?-? 4.517 8.130 7.81e+06 ga 348262 ?-? 4.512 8.074 8.97e+06 ga 351664 ?-? 4.652 8.190 9.04e+06 ga 375322 ?-? 4.651 8.130 3.46e+06 ga 116914 ?-? 4.740 8.130 2.46e+07 ga 977230 ?-? 4.548 8.368 1.31e+06 ga 66824 ?-? 4.514 8.192 2.18e+06 ga 74439 ?-? 1.908 8.366 1.25e+06 ga 34419 ?-? 1.902 8.011 1.34e+06 ga 39765 ?-? 0.945 8.081 2.67e+06 ga 54528 ?-? -0.055 8.322 4.21e+06 ga 140522 ?-? -0.055 7.932 3.57e+06 ga 138180 ?-? 0.540 7.683 1.21e+06 ga 41167 ?-? 0.536 7.342 2.83e+06 ga 120956 ?-? 0.644 7.683 3.99e+06 ga 156036 ?-? 0.649 7.551 1.03e+06 ga 33085 ?-? 0.647 7.515 1.40e+06 ga 35910 ?-? 0.647 7.388 2.28e+06 ga 57485 ?-? 0.752 7.343 2.68e+06 ga 120036 ?-? 0.803 7.263 1.32e+06 ga 40122 ?-? 0.800 7.364 1.07e+06 ga 34513 ?-? 0.649 7.239 1.27e+06 ga 39172 ?-? 0.622 7.180 1.83e+06 ga 39743 ?-? 0.802 7.179 3.74e+06 ga 104401 ?-? 0.648 7.095 1.66e+06 ga 50219 ?-? 0.619 7.046 3.21e+06 ga 68944 ?-? 0.804 7.046 2.90e+06 ga 76266 ?-? 0.938 7.178 8.56e+06 ga 240117 ?-? 1.003 7.342 5.55e+06 ga 181223 ?-? 0.949 7.506 2.25e+06 ga 92466 ?-? 0.910 7.504 2.02e+06 ga 75208 ?-? 1.005 7.682 8.77e+05 ga 54248 ?-? 0.962 7.684 2.14e+06 ga 43299 ?-? 1.147 7.683 6.99e+06 ga 186108 ?-? 1.161 7.550 6.72e+06 ga 325396 ?-? 1.144 7.497 6.55e+06 ga 177337 ?-? 1.144 7.342 1.59e+06 ga 36722 ?-? 1.103 7.181 1.58e+06 ga 48756 ?-? 1.098 7.046 2.26e+06 ga 61223 ?-? 1.326 7.045 2.37e+06 ga 68544 ?-? 1.377 7.094 3.02e+06 ga 59603 ?-? 1.354 7.180 1.94e+06 ga 49487 ?-? 1.429 7.262 2.21e+06 ga 44933 ?-? 1.377 7.241 2.41e+06 ga 54000 ?-? 1.229 7.342 3.77e+06 ga 175269 ?-? 1.279 7.392 2.36e+06 ga 66054 ?-? 1.375 7.392 7.90e+06 ga 159135 ?-? 1.231 7.660 2.82e+06 ga 119434 ?-? 1.229 7.602 2.22e+06 ga 90596 ?-? 1.229 7.706 9.87e+05 ga 39504 ?-? 1.300 7.683 3.96e+06 ga 150783 ?-? 1.354 7.705 2.31e+06 ga 84051 ?-? 1.380 7.511 1.82e+06 ga 38024 ?-? 1.228 7.496 1.00e+06 ga 34113 ?-? 1.469 7.494 8.54e+05 ga 74543 ?-? 1.462 7.513 2.24e+06 ga 85186 ?-? 1.512 7.496 1.94e+06 ga 70479 ?-? 1.511 7.342 1.63e+07 ga 462891 ?-? 1.536 7.258 1.79e+06 ga 33778 ?-? 1.531 7.180 1.16e+06 ga 34687 ?-? 1.650 7.343 1.00e+07 ga 317741 ?-? 1.619 7.392 7.12e+06 ga 175613 ?-? 1.657 7.510 3.19e+05 ga 54992 ?-? 1.632 7.508 2.36e+06 ga 59830 ?-? 1.649 7.550 1.45e+06 ga 60438 ?-? 1.648 7.602 1.52e+06 ga 46661 ?-? 1.465 7.661 2.45e+07 ga 1195720 ?-? 1.464 7.602 7.65e+06 ga 265813 ?-? 1.459 7.706 2.30e+07 ga 894740 ?-? 1.510 7.683 1.74e+06 ga 54592 ?-? 1.719 7.802 2.29e+06 ga 189287 ?-? 1.686 7.803 1.13e+07 ga 297595 ?-? 1.737 7.941 1.75e+06 ga 54131 ?-? 1.691 7.942 2.69e+06 ga 57911 ?-? 1.732 8.008 1.21e+06 ga 36056 ?-? 1.685 8.013 2.09e+06 ga 39980 ?-? 1.950 7.876 8.05e+06 ga 443813 ?-? 1.902 7.876 1.73e+07 ga 456676 ?-? 1.947 7.799 4.87e+06 ga 234012 ?-? 1.905 7.799 5.78e+06 ga 169818 ?-? 1.945 7.682 8.77e+06 ga 245340 ?-? 1.884 7.683 1.43e+07 ga 411534 ?-? 1.944 7.496 1.94e+06 ga 109632 ?-? 1.887 7.497 1.01e+07 ga 301810 ?-? 1.830 7.180 5.88e+06 ga 200206 ?-? 1.894 7.179 1.87e+06 ga 50964 ?-? 2.072 7.776 5.95e+06 ga 178498 ?-? 2.118 7.682 1.27e+07 ga 357447 ?-? 2.240 7.777 7.91e+06 ga 248658 ?-? 2.229 7.803 2.47e+06 ga 91620 ?-? 2.184 7.803 3.88e+06 ga 96826 ?-? 2.384 7.550 5.17e+06 ga 241999 ?-? 2.442 7.507 2.46e+06 ga 120286 ?-? 2.539 7.507 2.20e+06 ga 90930 ?-? 2.714 7.602 2.28e+07 ga 439319 ?-? 2.800 7.661 5.02e+06 ga 223183 ?-? 2.714 7.661 1.42e+06 ga 33370 ?-? 2.799 7.705 1.31e+06 ga 44860 ?-? 2.715 7.512 7.86e+06 ga 310433 ?-? 2.638 7.393 6.39e+06 ga 145870 ?-? 2.637 7.180 2.69e+06 ga 72082 ?-? 2.858 7.046 7.16e+06 ga 310513 ?-? 2.804 7.179 2.49e+06 ga 60034 ?-? 2.744 7.180 1.52e+06 ga 34436 ?-? 2.809 7.241 2.10e+06 ga 51414 ?-? 2.864 7.343 1.52e+06 ga 58887 ?-? 2.864 7.514 2.63e+06 ga 115021 ?-? 2.806 7.511 1.54e+06 ga 56018 ?-? 2.863 7.602 6.11e+06 ga 205438 ?-? 2.943 7.777 2.18e+07 ga 820018 ?-? 2.941 7.863 1.03e+07 ga 476282 ?-? 3.015 7.876 3.98e+06 ga 181764 ?-? 2.941 7.391 3.14e+06 ga 80296 ?-? 2.947 7.267 8.72e+06 ga 307392 ?-? 3.015 7.180 2.38e+07 ga 770085 ?-? 2.944 7.094 1.39e+06 ga 42273 ?-? 3.181 7.264 5.45e+06 ga 189685 ?-? 3.250 7.178 3.50e+06 ga 95637 ?-? 3.063 7.392 3.81e+06 ga 110809 ?-? 3.015 8.073 1.12e+06 ga 36005 ?-? 3.254 7.661 1.30e+06 ga 68755 ?-? 3.305 7.683 6.81e+06 ga 298185 ?-? 3.229 7.550 1.17e+07 ga 416100 ?-? 3.230 7.392 5.74e+06 ga 144836 ?-? 3.140 7.343 7.76e+05 ga 34854 ?-? 3.181 7.364 1.07e+06 ga 37536 ?-? 3.411 7.180 2.00e+07 ga 526067 ?-? 3.485 7.388 1.27e+07 ga 344311 ?-? 3.483 7.550 4.34e+06 ga 214948 ?-? 3.506 7.661 1.77e+07 ga 563595 ?-? 3.685 7.095 1.68e+06 ga 68132 ?-? 3.685 7.386 6.29e+06 ga 252183 ?-? 3.794 7.345 1.31e+06 ga 48757 ?-? 3.798 7.497 3.39e+06 ga 137856 ?-? 3.683 7.865 1.74e+06 ga 82562 ?-? 3.684 7.777 5.44e+06 ga 221048 ?-? 3.685 7.683 2.92e+06 ga 123744 ?-? 3.798 7.684 4.99e+06 ga 211325 ?-? 3.757 7.706 3.42e+06 ga 118477 ?-? 3.796 7.707 2.42e+06 ga 139385 ?-? 3.909 7.393 5.20e+06 ga 123537 ?-? 3.936 7.179 1.45e+07 ga 270276 ?-? 3.990 7.342 2.31e+06 ga 80637 ?-? 3.990 7.660 9.46e+06 ga 447286 ?-? 3.989 7.602 3.95e+06 ga 136116 ?-? 3.990 7.497 5.17e+06 ga 277175 ?-? 3.935 7.876 3.08e+06 ga 140187 ?-? 3.939 7.800 1.52e+06 ga 37779 ?-? 4.040 7.776 3.33e+06 ga 162632 ?-? 4.116 7.876 3.79e+06 ga 183842 ?-? 4.102 7.799 1.28e+07 ga 560579 ?-? 4.136 7.803 2.89e+06 ga 233326 ?-? 4.078 7.705 1.12e+07 ga 513095 ?-? 4.075 7.661 4.03e+06 ga 185372 ?-? 4.078 7.602 4.17e+06 ga 127119 ?-? 4.082 7.514 2.84e+06 ga 145619 ?-? 4.139 7.392 4.14e+06 ga 103739 ?-? 4.142 7.265 1.01e+06 ga 51282 ?-? 4.345 8.007 7.34e+06 ga 319252 ?-? 4.364 7.941 6.25e+06 ga 185836 ?-? 4.403 7.876 1.29e+06 ga 59589 ?-? 4.341 7.876 7.99e+06 ga 397192 ?-? 4.413 7.777 1.20e+06 ga 56048 ?-? 4.359 7.799 1.00e+07 ga 272571 ?-? 4.415 7.684 7.76e+05 ga 42434 ?-? 4.259 7.796 1.17e+06 ga 33928 ?-? 4.415 7.550 2.16e+06 ga 130373 ?-? 4.356 7.549 9.88e+05 ga 55994 ?-? 4.356 7.499 9.11e+05 ga 35250 ?-? 4.419 7.387 2.53e+06 ga 104635 ?-? 4.342 7.392 1.10e+07 ga 371588 ?-? 4.469 7.344 6.94e+06 ga 246505 ?-? 4.395 7.180 3.01e+06 ga 83638 ?-? 4.342 7.179 9.27e+06 ga 234549 ?-? 4.397 7.046 1.84e+06 ga 70549 ?-? 4.515 7.180 5.38e+06 ga 207886 ?-? 4.577 7.158 8.28e+05 ga 51273 ?-? 4.578 7.263 4.26e+06 ga 178056 ?-? 4.579 7.442 3.31e+06 ga 188530 ?-? 4.551 7.776 8.30e+06 ga 436988 ?-? 4.512 7.799 5.21e+06 ga 222279 ?-? 4.550 7.862 1.17e+06 ga 51663 ?-? 4.512 7.877 1.92e+06 ga 88774 ?-? 4.512 7.932 1.67e+06 ga 52184 ?-? 4.649 7.705 2.27e+06 ga 88538 ?-? 4.687 7.602 7.27e+06 ga 313871 ?-? 4.687 7.342 4.00e+06 ga 159111 ?-? 4.741 7.393 6.92e+06 ga 259104 ?-? 3.509 7.707 1.61e+06 ga 44211 ?-? 3.303 7.776 9.56e+05 ga 34047 ?-? 2.952 7.442 9.29e+05 ga 42935 ?-? 3.181 7.442 6.65e+05 ga 35283 ?-? 2.712 7.342 2.31e+06 ga 70729 ?-? 2.009 7.799 6.11e+05 ga 38919 ?-? 1.999 7.777 2.31e+06 ga 53546 ?-? 1.729 7.549 1.14e+06 ga 49691 ?-? 2.052 7.392 3.42e+06 ga 109208 ?-? 0.538 6.889 1.36e+06 ga 39983 ?-? 0.541 6.789 1.54e+06 ga 74713 ?-? 0.622 6.585 8.82e+05 ga 33545 ?-? 0.793 6.991 2.48e+06 ga 77630 ?-? 0.806 6.735 6.58e+06 ga 195301 ?-? 0.789 6.789 6.14e+06 ga 274761 ?-? 0.802 6.584 3.11e+06 ga 76324 ?-? 0.797 6.531 5.05e+06 ga 166966 ?-? 0.976 6.530 4.06e+06 ga 135674 ?-? 0.934 6.532 3.09e+06 ga 80424 ?-? 0.944 6.585 2.32e+06 ga 48450 ?-? 0.949 6.644 1.81e+06 ga 56593 ?-? 0.913 6.645 1.95e+06 ga 82275 ?-? 0.932 6.734 5.79e+06 ga 175704 ?-? 0.894 6.787 3.36e+06 ga 90495 ?-? 0.976 6.789 3.46e+06 ga 112629 ?-? 0.976 6.890 3.24e+06 ga 101634 ?-? 0.929 6.900 2.25e+06 ga 49969 ?-? 0.890 6.885 9.55e+05 ga 37288 ?-? 0.964 6.996 1.10e+06 ga 49618 ?-? 0.919 6.998 2.17e+06 ga 64522 ?-? 1.229 6.989 1.13e+06 ga 34229 ?-? 1.228 6.886 4.46e+06 ga 170656 ?-? 1.144 6.990 2.00e+06 ga 43584 ?-? 1.144 6.890 4.23e+06 ga 91506 ?-? 1.228 6.788 1.90e+07 ga 804216 ?-? 1.184 6.790 8.74e+05 ga 66249 ?-? 1.164 6.733 2.49e+06 ga 68701 ?-? 1.142 6.790 3.00e+06 ga 100405 ?-? 1.229 6.584 1.86e+06 ga 61151 ?-? 1.166 6.530 2.53e+06 ga 74349 ?-? 1.145 6.644 2.24e+06 ga 81689 ?-? 1.462 6.892 1.91e+06 ga 79963 ?-? 1.416 6.902 7.20e+06 ga 180776 ?-? 1.415 6.991 3.63e+06 ga 72164 ?-? 1.526 6.898 2.52e+06 ga 50148 ?-? 1.464 6.787 5.87e+06 ga 198899 ?-? 1.375 6.787 3.36e+06 ga 60629 ?-? 1.530 6.732 4.48e+06 ga 104037 ?-? 1.416 6.736 3.98e+06 ga 91615 ?-? 1.467 6.645 1.93e+06 ga 100215 ?-? 1.512 6.644 1.56e+06 ga 34253 ?-? 1.367 6.584 2.06e+06 ga 38803 ?-? 1.526 6.530 8.46e+06 ga 197182 ?-? 1.474 6.530 6.57e+05 ga 41259 ?-? 1.777 6.531 2.39e+06 ga 68508 ?-? 1.655 6.531 6.01e+06 ga 155654 ?-? 1.621 6.582 1.25e+06 ga 32484 ?-? 1.766 6.734 2.73e+06 ga 52889 ?-? 1.663 6.734 7.48e+06 ga 139915 ?-? 1.773 6.791 1.15e+06 ga 33748 ?-? 1.657 6.789 2.35e+06 ga 86159 ?-? 1.622 6.788 2.33e+06 ga 75673 ?-? 1.657 6.892 7.07e+06 ga 160524 ?-? 1.656 6.991 2.77e+06 ga 50937 ?-? 1.776 6.994 3.58e+06 ga 91566 ?-? 1.775 6.893 5.18e+06 ga 93432 ?-? 1.995 6.889 7.43e+06 ga 182892 ?-? 1.995 6.791 2.45e+06 ga 74210 ?-? 1.950 6.890 6.54e+06 ga 213504 ?-? 1.951 6.790 1.27e+06 ga 88900 ?-? 1.945 6.992 4.00e+06 ga 154880 ?-? 1.902 6.894 1.01e+07 ga 224377 ?-? 1.902 6.790 2.67e+06 ga 82176 ?-? 1.902 6.992 1.01e+07 ga 268360 ?-? 1.991 6.992 4.55e+06 ga 104780 ?-? 1.995 6.735 1.98e+06 ga 51035 ?-? 1.903 6.736 2.38e+06 ga 66326 ?-? 1.945 6.644 1.14e+06 ga 47133 ?-? 1.884 6.645 4.48e+06 ga 140337 ?-? 1.994 6.530 2.12e+06 ga 46875 ?-? 2.118 6.994 2.25e+06 ga 53988 ?-? 2.115 6.891 3.42e+06 ga 69928 ?-? 2.538 6.997 9.25e+05 ga 39876 ?-? 2.445 6.997 1.10e+06 ga 45060 ?-? 2.800 6.886 3.85e+06 ga 130290 ?-? 2.713 6.915 2.32e+06 ga 99488 ?-? 2.638 6.788 1.94e+06 ga 45702 ?-? 2.640 6.730 2.02e+06 ga 62339 ?-? 2.637 6.583 2.44e+06 ga 76438 ?-? 2.637 6.530 1.90e+07 ga 456291 ?-? 2.802 6.584 8.62e+06 ga 253055 ?-? 2.911 6.583 1.70e+06 ga 35267 ?-? 2.904 6.530 2.98e+06 ga 57274 ?-? 2.911 6.790 1.41e+06 ga 49263 ?-? 2.909 6.736 1.82e+06 ga 45722 ?-? 2.800 6.788 2.30e+07 ga 665667 ?-? 2.911 6.894 4.33e+06 ga 119496 ?-? 2.869 6.917 1.82e+06 ga 46411 ?-? 2.911 6.994 3.30e+06 ga 107615 ?-? 3.066 6.889 1.49e+06 ga 45327 ?-? 3.066 6.729 1.68e+06 ga 61334 ?-? 3.064 6.789 2.36e+06 ga 86198 ?-? 3.065 6.582 1.85e+06 ga 54257 ?-? 3.064 6.530 1.55e+07 ga 501580 ?-? 3.017 6.584 1.78e+06 ga 40434 ?-? 3.307 6.890 4.11e+06 ga 129896 ?-? 3.306 6.994 3.62e+06 ga 108231 ?-? 3.305 6.790 1.27e+06 ga 64303 ?-? 3.254 6.788 2.16e+06 ga 65708 ?-? 3.252 6.584 7.00e+06 ga 218619 ?-? 3.507 6.886 3.13e+06 ga 115693 ?-? 3.506 6.788 2.27e+07 ga 635744 ?-? 3.508 6.585 4.25e+06 ga 130440 ?-? 3.798 6.645 2.04e+06 ga 105776 ?-? 3.989 6.888 2.18e+06 ga 68197 ?-? 3.990 6.788 8.73e+06 ga 299184 ?-? 3.990 6.645 8.07e+06 ga 395506 ?-? 3.935 6.732 2.46e+06 ga 74437 ?-? 3.937 6.530 7.44e+06 ga 253847 ?-? 4.098 6.533 1.76e+06 ga 63748 ?-? 4.100 6.735 8.97e+06 ga 285064 ?-? 4.097 6.905 8.21e+06 ga 246220 ?-? 4.342 6.730 2.08e+06 ga 74213 ?-? 4.341 6.582 1.42e+06 ga 46833 ?-? 4.340 6.529 1.74e+07 ga 520958 ?-? 4.515 6.585 1.11e+06 ga 38234 ?-? 2.747 7.048 7.18e+06 ga 1 ?-? 0.968 6.733 1.93e+06 ga 81485 ?-? 6.903 0.814 2.98e+06 ga 196688 ?-? 6.890 0.792 6.19e+06 ga 224382 ?-? 4.415 6.217 1.44e+06 ga 52502 ?-? 3.685 6.220 3.74e+06 ga 124210 ?-? 1.302 6.219 4.03e+06 ga 107332 ?-? 1.159 6.222 2.72e+06 ga 79842 ?-? 0.646 6.218 6.32e+06 ga 149002 ?-? 0.393 6.217 1.29e+06 ga 39075 ?-? 4.739 1.275 1.85e+06 ga 58980 ?-? 4.649 1.356 2.23e+07 ga 1032105 ?-? 4.741 1.458 2.79e+06 ga 95449 ?-? 4.740 1.384 3.90e+06 ga 171441 ?-? 4.738 1.358 6.57e+06 ga 204544 ?-? 4.679 1.468 2.82e+06 ga 52743 ?-? 4.740 1.619 5.75e+06 ga 153343 ?-? 4.616 4.247 1.63e+06 ga 72382 ?-? 4.618 4.400 9.35e+06 ga 273044 ?-? 4.647 4.514 4.93e+06 ga 186454 ?-? 4.512 4.338 5.02e+06 ga 109796 ?-? 4.402 4.111 5.50e+07 ga 1713904 ?-? 4.617 4.112 1.62e+07 ga 1 ?-? 4.466 3.796 2.50e+07 ga 764813 ?-? 4.361 3.798 2.97e+06 ga 100351 ?-? 4.071 3.791 1.12e+07 ga 715551 ?-? 4.071 3.761 1.25e+07 ga 621048 ?-? 3.967 3.880 8.14e+07 ga 2493917 ?-? 4.140 3.913 8.73e+07 ga 1 ?-? 4.685 2.865 1.41e+07 ga 1 ?-? 4.681 2.719 1.04e+07 ga 1 ?-? 4.741 1.410 3.49e+06 ga 119551 ?-? 4.468 0.540 2.82e+06 ga 124998 ?-? 4.466 0.754 2.26e+07 ga 787661 ?-? 4.519 0.805 1.31e+06 ga 59219 ?-? 4.344 0.800 1.34e+07 ga 560066 ?-? 4.254 0.792 3.18e+06 ga 139832 ?-? 4.095 0.814 2.30e+06 ga 86610 ?-? 3.937 0.806 2.45e+06 ga 100778 ?-? 3.795 0.538 1.16e+06 ga 41316 ?-? 3.682 0.650 7.44e+06 ga 236525 ?-? 3.796 0.754 5.46e+06 ga 242483 ?-? 0.644 3.795 2.44e+06 ga 53758 ?-? 3.584 0.805 1.64e+07 ga 738155 ?-? 3.797 0.954 9.64e+06 ga 419778 ?-? 3.796 0.918 4.54e+06 ga 187097 ?-? 3.937 0.953 3.02e+06 ga 172359 ?-? 3.936 0.931 5.66e+06 ga 297428 ?-? 0.801 3.878 1.35e+06 ga 43560 ?-? 0.810 3.796 1.04e+06 ga 40840 ?-? 3.304 0.790 4.05e+06 ga 157000 ?-? 3.262 0.795 3.12e+06 ga 71360 ?-? 3.307 0.539 1.61e+06 ga 64821 ?-? 3.252 0.626 2.14e+06 ga 63027 ?-? 3.142 0.754 6.26e+06 ga 250542 ?-? 3.142 0.652 2.89e+06 ga 86706 ?-? 3.139 0.540 1.72e+06 ga 71669 ?-? 4.359 1.160 5.74e+06 ga 185913 ?-? 4.338 1.280 2.97e+06 ga 82429 ?-? 4.513 1.356 1.61e+07 ga 867934 ?-? 4.512 1.534 1.34e+07 ga 482334 ?-? 4.467 1.513 5.08e+06 ga 141090 ?-? 4.514 1.613 1.12e+06 ga 44598 ?-? 4.513 1.646 1.73e+06 ga 33689 ?-? 4.468 1.650 3.97e+06 ga 123038 ?-? 4.551 1.711 1.78e+06 ga 57152 ?-? 4.342 1.426 6.51e+06 ga 220571 ?-? 4.340 1.363 1.58e+06 ga 54566 ?-? 4.354 1.468 8.44e+06 ga 192496 ?-? 4.349 1.528 1.27e+07 ga 335407 ?-? 4.363 1.735 9.66e+06 ga 326906 ?-? 4.363 1.691 7.56e+06 ga 254578 ?-? 4.351 1.641 3.10e+06 ga 78923 ?-? 4.253 1.677 2.21e+06 ga 159790 ?-? 4.254 1.656 6.90e+06 ga 244235 ?-? 4.253 1.834 1.35e+07 ga 620462 ?-? 4.255 1.777 4.48e+06 ga 143445 ?-? 4.340 1.901 8.98e+06 ga 288322 ?-? 4.338 1.938 6.18e+06 ga 188980 ?-? 4.512 1.934 2.66e+06 ga 99888 ?-? 4.515 1.901 2.98e+06 ga 104546 ?-? 4.549 2.007 6.01e+06 ga 190832 ?-? 4.255 2.222 1.81e+06 ga 95067 ?-? 4.255 2.188 2.80e+06 ga 107471 ?-? 4.417 2.237 3.29e+06 ga 118909 ?-? 4.358 2.382 1.28e+07 ga 439849 ?-? 4.098 1.905 1.50e+07 ga 509363 ?-? 4.036 1.907 5.69e+06 ga 151003 ?-? 4.141 2.008 1.56e+07 ga 422013 ?-? 4.102 2.016 9.69e+06 ga 331315 ?-? 4.045 2.012 2.60e+06 ga 116407 ?-? 4.037 2.036 4.19e+06 ga 110093 ?-? 4.041 2.081 8.15e+06 ga 252877 ?-? 4.132 2.223 6.18e+06 ga 208924 ?-? 4.132 2.189 6.67e+06 ga 240546 ?-? 4.037 2.231 6.02e+06 ga 203907 ?-? 4.255 2.337 1.36e+06 ga 40587 ?-? 4.253 2.312 6.20e+05 ga 40461 ?-? 4.416 2.534 9.00e+05 ga 39566 ?-? 4.414 2.446 9.94e+05 ga 54227 ?-? 4.123 2.338 7.78e+06 ga 226306 ?-? 4.128 2.310 3.02e+06 ga 118957 ?-? 4.037 2.451 4.62e+06 ga 136470 ?-? 4.039 2.537 3.69e+06 ga 137843 ?-? 3.795 2.382 1.70e+06 ga 61505 ?-? 4.396 2.719 7.08e+06 ga 319922 ?-? 4.343 2.896 1.71e+06 ga 57780 ?-? 4.079 2.858 1.53e+06 ga 81315 ?-? 4.116 2.761 7.45e+05 ga 38036 ?-? 4.044 2.917 1.29e+06 ga 47742 ?-? 4.147 2.959 1.15e+06 ga 37659 ?-? 4.255 2.945 9.82e+05 ga 46214 ?-? 3.684 2.946 1.08e+07 ga 490573 ?-? 3.795 3.146 4.06e+07 ga 1069973 ?-? 4.468 3.145 1.23e+07 ga 345162 ?-? 4.575 3.180 5.74e+06 ga 1 ?-? 3.485 4.415 1.03e+07 ga 350278 ?-? 3.411 4.396 4.22e+06 ga 1 ?-? 4.414 3.232 1.81e+07 ga 1 ?-? 4.396 3.014 4.25e+06 ga 1 ?-? 4.338 3.065 1.23e+07 ga 1 ?-? 2.951 4.577 2.40e+06 ga 82225 ?-? 2.938 4.548 4.17e+06 ga 116197 ?-? 4.511 2.809 9.22e+06 ga 1 ?-? 4.511 2.662 1.36e+07 ga 1 ?-? 4.395 2.771 1.47e+07 ga 1 ?-? 4.338 2.635 7.55e+06 ga 1 ?-? 4.257 2.670 8.53e+05 ga 41038 ?-? 4.040 2.427 1.99e+06 ga 110353 ?-? 2.475 4.134 4.04e+06 ga 83704 ?-? 2.420 4.118 3.89e+06 ga 107249 ?-? 4.119 2.039 1.04e+07 ga 388436 ?-? 4.255 2.002 7.67e+06 ga 1 ?-? 4.512 1.835 9.78e+05 ga 40029 ?-? 4.143 1.707 1.96e+06 ga 76141 ?-? 4.097 1.688 1.44e+06 ga 49713 ?-? 4.094 1.780 2.15e+06 ga 54230 ?-? 4.095 1.726 1.09e+06 ga 38512 ?-? 4.040 1.779 2.17e+06 ga 83740 ?-? 3.936 1.833 1.91e+06 ga 80210 ?-? 4.362 1.562 7.65e+06 ga 200672 ?-? 1.002 4.470 2.86e+06 ga 71814 ?-? 0.971 4.254 1.62e+07 ga 441343 ?-? 0.936 4.255 5.63e+06 ga 306366 ?-? 3.685 0.399 1.32e+06 ga 42369 ?-? 3.796 1.005 4.36e+06 ga 1 ?-? 3.799 1.158 2.71e+06 ga 1 ?-? 1.368 3.793 2.67e+06 ga 56062 ?-? 1.303 3.792 2.48e+06 ga 45241 ?-? 1.517 3.797 3.09e+06 ga 66253 ?-? 1.464 3.757 2.15e+06 ga 65055 ?-? 1.463 3.792 2.87e+06 ga 74943 ?-? 3.510 1.465 3.06e+06 ga 85893 ?-? 3.505 1.231 4.92e+06 ga 304539 ?-? 3.585 1.545 3.68e+06 ga 99218 ?-? 1.231 4.080 1.50e+06 ga 46087 ?-? 4.144 1.433 4.43e+06 ga 113306 ?-? 4.098 1.415 7.19e+06 ga 217015 ?-? 4.078 1.460 3.67e+07 ga 1524095 ?-? 4.143 1.558 1.98e+06 ga 92256 ?-? 4.100 1.531 3.88e+07 ga 847301 ?-? 3.993 1.531 1.07e+06 ga 58881 ?-? 3.989 1.468 3.92e+07 ga 863894 ?-? 3.941 1.532 3.33e+06 ga 95259 ?-? 3.797 1.737 1.20e+07 ga 433499 ?-? 3.795 1.643 7.48e+06 ga 238952 ?-? 1.947 3.799 5.52e+06 ga 120094 ?-? 1.884 3.797 5.46e+06 ga 122878 ?-? 3.305 1.950 7.44e+06 ga 210981 ?-? 3.305 1.902 4.49e+06 ga 140302 ?-? 3.303 1.880 1.88e+06 ga 117874 ?-? 3.305 1.993 4.53e+06 ga 108277 ?-? 3.139 2.090 3.57e+06 ga 108973 ?-? 3.182 4.147 2.08e+06 ga 51437 ?-? 3.411 3.943 9.29e+06 ga 327645 ?-? 3.586 4.108 1.54e+06 ga 38699 ?-? 3.579 3.917 1.28e+06 ga 39215 ?-? 3.501 3.989 1.74e+06 ga 36137 ?-? 3.587 3.785 3.91e+06 ga 77184 ?-? 3.586 3.739 3.04e+06 ga 72411 ?-? 3.935 3.016 1.07e+07 ga 1 ?-? 4.078 2.719 2.11e+06 ga 1 ?-? 3.412 3.015 5.17e+07 ga 1 ?-? 3.507 2.801 4.51e+07 ga 1 ?-? 3.485 3.233 7.26e+07 ga 1 ?-? 1.463 3.878 1.68e+06 ga 40739 ?-? 3.682 1.377 2.66e+06 ga 92139 ?-? 3.683 1.309 5.74e+06 ga 189599 ?-? 3.307 1.232 1.12e+06 ga 43304 ?-? 3.252 1.232 9.27e+05 ga 50675 ?-? 3.142 1.162 2.45e+06 ga 70274 ?-? 3.063 0.979 1.19e+06 ga 41735 ?-? 3.064 0.895 1.36e+06 ga 45426 ?-? 3.011 0.953 2.12e+06 ga 52347 ?-? 3.011 0.932 9.09e+05 ga 48536 ?-? 0.972 2.882 2.40e+06 ga 43925 ?-? 0.969 2.926 2.72e+06 ga 53252 ?-? 2.856 0.808 3.12e+06 ga 67683 ?-? 2.745 0.820 2.40e+06 ga 67912 ?-? 2.819 0.953 2.24e+06 ga 97057 ?-? 2.812 0.933 3.63e+06 ga 109573 ?-? 2.891 1.166 2.25e+06 ga 50648 ?-? 2.853 1.103 1.29e+06 ga 35814 ?-? 2.747 1.107 1.51e+06 ga 41354 ?-? 2.799 1.231 1.03e+07 ga 607381 ?-? 3.251 1.332 3.38e+06 ga 104129 ?-? 3.147 1.536 7.24e+05 ga 45552 ?-? 3.144 1.382 2.99e+06 ga 80898 ?-? 3.142 1.511 2.88e+06 ga 80710 ?-? 3.140 1.307 2.08e+06 ga 64177 ?-? 3.064 1.379 1.94e+06 ga 48665 ?-? 3.141 1.649 7.90e+06 ga 225418 ?-? 2.929 1.357 2.10e+06 ga 92375 ?-? 2.856 1.323 1.40e+06 ga 39220 ?-? 2.746 1.327 2.07e+06 ga 55081 ?-? 2.804 1.382 7.10e+06 ga 183277 ?-? 2.716 1.380 6.81e+06 ga 139918 ?-? 2.800 1.462 1.73e+06 ga 58048 ?-? 2.712 1.464 1.27e+06 ga 47035 ?-? 2.936 1.652 2.50e+06 ga 78920 ?-? 2.925 1.611 3.25e+06 ga 75188 ?-? 2.908 1.432 2.40e+06 ga 90598 ?-? 2.901 1.558 6.41e+06 ga 153859 ?-? 2.888 1.506 3.58e+06 ga 72527 ?-? 2.887 1.463 8.22e+06 ga 175032 ?-? 2.908 1.791 9.98e+06 ga 283436 ?-? 2.901 1.726 4.26e+06 ga 211396 ?-? 3.015 1.831 3.68e+06 ga 132676 ?-? 2.811 1.832 7.66e+06 ga 209083 ?-? 2.910 1.905 5.26e+06 ga 152912 ?-? 3.411 1.831 1.04e+06 ga 41220 ?-? 2.661 1.833 4.45e+06 ga 133218 ?-? 3.251 1.106 4.00e+06 ga 117452 ?-? 1.144 3.302 9.61e+06 ga 1 ?-? 3.144 1.008 1.10e+07 ga 1 ?-? 1.461 3.249 1.86e+06 ga 51283 ?-? 2.661 1.538 1.49e+06 ga 48671 ?-? 3.302 2.122 3.56e+06 ga 1 ?-? 0.950 2.536 3.84e+06 ga 97445 ?-? 0.951 2.447 3.56e+06 ga 99585 ?-? 2.384 1.165 1.59e+07 ga 705022 ?-? 2.656 0.953 6.32e+06 ga 210050 ?-? 2.650 0.932 2.87e+06 ga 159035 ?-? 2.381 1.655 3.26e+06 ga 92566 ?-? 2.078 1.641 3.29e+07 ga 972968 ?-? 2.238 2.083 5.10e+07 ga 1079067 ?-? 2.329 2.237 4.21e+07 ga 966327 ?-? 2.409 2.344 9.44e+07 ga 2461650 ?-? 2.455 2.340 9.80e+07 ga 1816139 ?-? 2.539 2.447 8.62e+07 ga 2138711 ?-? 2.857 2.750 8.68e+07 ga 2450154 ?-? 3.179 2.959 7.16e+07 ga 1989368 ?-? 3.253 2.802 4.68e+06 ga 1 ?-? 2.639 3.066 6.14e+07 ga 1 ?-? 2.866 2.721 8.45e+07 ga 1 ?-? 2.812 2.665 7.86e+07 ga 1 ?-? 2.534 2.249 5.44e+06 ga 149195 ?-? 2.446 2.245 1.27e+07 ga 347140 ?-? 2.120 1.949 3.46e+07 ga 854195 ?-? 2.119 1.887 1.91e+07 ga 414111 ?-? 2.001 1.777 1.79e+07 ga 323368 ?-? 2.019 1.907 7.67e+07 ga 2033060 ?-? 1.901 1.784 3.24e+07 ga 731162 ?-? 1.990 1.677 8.41e+06 ga 512785 ?-? 1.991 1.654 3.10e+07 ga 731171 ?-? 1.902 1.414 3.61e+07 ga 979608 ?-? 2.022 1.421 9.79e+06 ga 269437 ?-? 1.708 1.561 3.74e+07 ga 915751 ?-? 1.747 1.522 6.45e+06 ga 188820 ?-? 1.701 1.448 1.56e+07 ga 284271 ?-? 1.776 1.410 9.23e+06 ga 211533 ?-? 1.619 1.415 2.52e+07 ga 489463 ?-? 1.624 1.274 7.36e+06 ga 138594 ?-? 1.740 1.161 3.79e+06 ga 108548 ?-? 1.652 1.153 6.42e+06 ga 144864 ?-? 1.507 1.163 2.53e+07 ga 536153 ?-? 1.693 1.164 5.11e+06 ga 114063 ?-? 1.883 1.145 1.79e+07 ga 415722 ?-? 1.883 1.227 1.84e+06 ga 73971 ?-? 1.648 1.232 1.70e+07 ga 774359 ?-? 1.505 1.227 7.19e+06 ga 307083 ?-? 1.523 1.444 1.26e+08 ga 2301564 ?-? 1.944 1.144 7.11e+06 ga 135288 ?-? 1.150 2.107 6.99e+06 ga 157656 ?-? 1.889 1.302 1.72e+06 ga 46813 ?-? 1.886 1.275 2.07e+06 ga 56773 ?-? 1.724 1.626 5.33e+07 ga 1145758 ?-? 1.326 1.109 2.79e+07 ga 807642 ?-? 1.508 1.002 2.99e+07 ga 790516 ?-? 0.957 1.732 1.10e+07 ga 415080 ?-? 0.919 1.733 1.85e+07 ga 463391 ?-? 0.940 1.831 3.53e+07 ga 1163224 ?-? 0.975 1.654 1.59e+07 ga 335115 ?-? 1.370 0.888 1.39e+07 ga 670238 ?-? 1.259 0.886 1.43e+07 ga 627572 ?-? 0.979 0.789 2.42e+07 ga 892152 ?-? 1.004 0.753 1.05e+07 ga 333726 ?-? 1.089 0.788 9.39e+06 ga 225371 ?-? 1.008 0.648 3.88e+06 ga 109443 ?-? 0.999 0.540 1.26e+07 ga 382536 ?-? 1.100 0.606 4.77e+06 ga 107042 ?-? 1.140 0.536 1.58e+06 ga 58143 ?-? 1.228 0.540 1.89e+07 ga 933134 ?-? 1.379 0.540 3.42e+06 ga 122302 ?-? 1.301 0.651 2.67e+07 ga 701590 ?-? 1.381 0.754 2.89e+06 ga 118245 ?-? 1.301 0.753 3.41e+06 ga 86054 ?-? 1.228 0.755 2.25e+06 ga 161908 ?-? 0.806 1.529 2.73e+07 ga 851910 ?-? 0.803 1.341 1.37e+07 ga 340541 ?-? 0.751 0.539 2.22e+07 ga 987044 ?-? 0.822 0.628 7.34e+06 ga 181436 ?-? 1.780 0.795 1.24e+07 ga 608159 ?-? 1.683 0.814 2.06e+06 ga 79502 ?-? 1.654 0.791 8.16e+06 ga 295251 ?-? 1.649 0.755 1.90e+07 ga 643218 ?-? 0.644 1.651 4.43e+06 ga 81952 ?-? 0.622 1.732 2.44e+06 ga 88308 ?-? 1.992 0.790 8.67e+06 ga 287744 ?-? 1.991 0.979 2.98e+06 ga 103029 ?-? 1.650 0.544 2.08e+07 ga 659700 ?-? 1.509 0.540 1.15e+07 ga 360384 ?-? 0.398 1.366 5.23e+06 ga 107488 ?-? 0.399 1.308 3.73e+06 ga 108263 ?-? 0.648 0.408 1.53e+07 ga 366767 ?-? 2.659 0.804 2.18e+06 ga 70706 ?-? 2.719 0.755 1.23e+06 ga 42264 ?-? 0.621 2.850 3.81e+06 ga 111900 ?-? 0.646 2.810 3.60e+06 ga 87340 ?-? 0.614 2.745 4.43e+06 ga 86677 ?-? 1.742 -0.055 1.48e+06 ga 94780 ?-? 1.702 -0.055 2.39e+06 ga 52212 ?-? 1.529 -0.055 1.78e+07 ga 469123 ?-? 1.164 -0.054 2.86e+06 ga 80224 ?-? 0.803 -0.053 2.40e+07 ga 1026915 ?-? 3.584 -0.054 1.04e+07 ga 403496 ?-? 4.342 -0.054 2.17e+06 ga 82882 ?-? 6.904 -0.054 1.66e+06 ga 62549 ?-? 6.734 -0.053 3.35e+06 ga 119127 ?-? 6.526 -0.053 3.42e+06 ga 118302 ?-? 5.527 7.179 2.47e+06 ga 77984 ?-? 5.529 6.889 1.74e+06 ga 45208 ?-? 5.526 6.789 3.83e+06 ga 110790 ?-? 5.523 6.582 2.02e+07 ga 491700 ?-? 5.523 6.531 1.27e+06 ga 37876 ?-? 6.217 8.295 1.19e+06 ga 47724 ?-? 6.218 7.550 1.58e+06 ga 69998 ?-? 6.218 7.386 7.73e+05 ga 41781 ?-? 6.216 8.088 6.21e+06 ga 254153 ?-? 6.216 7.683 1.32e+07 ga 492582 ?-? 6.529 8.323 7.92e+06 ga 309900 ?-? 6.530 7.932 1.54e+06 ga 56246 ?-? 6.527 8.395 1.24e+06 ga 41684 ?-? 6.995 8.120 1.88e+06 ga 60086 ?-? 6.893 8.181 1.64e+06 ga 45979 ?-? 6.895 8.121 2.20e+06 ga 67277 ?-? 6.733 8.120 1.39e+06 ga 50879 ?-? 6.733 8.323 1.16e+06 ga 36918 ?-? 6.788 7.661 4.46e+06 ga 247895 ?-? 6.644 7.496 7.32e+07 ga 3827473 ?-? 6.529 7.177 8.34e+06 ga 211149 ?-? 6.585 7.046 2.81e+06 ga 88385 ?-? 6.534 7.046 4.00e+06 ga 76564 ?-? 6.644 7.341 1.40e+06 ga 59288 ?-? 6.790 6.988 1.32e+07 ga 517266 ?-? 6.998 7.507 7.44e+07 ga 4390722 ?-? 6.914 7.513 8.97e+07 ga 5574488 ?-? 6.530 6.730 6.71e+07 ga 2478785 ?-? 6.529 6.785 4.11e+06 ga 166622 ?-? 6.530 6.897 9.38e+06 ga 285454 ?-? 6.580 6.786 1.19e+07 ga 277154 ?-? 6.735 6.901 7.09e+07 ga 3032023 ?-? 6.787 6.885 8.68e+07 ga 4228846 ?-? 6.737 6.989 2.70e+06 ga 78234 ?-? 6.738 7.042 2.22e+06 ga 45253 ?-? 6.889 6.990 8.77e+07 ga 3777764 ?-? 6.584 7.178 4.90e+07 ga 1971697 ?-? 7.091 7.239 3.46e+07 ga 1036991 ?-? 7.511 7.099 3.92e+06 ga 170341 ?-? 7.387 7.098 1.58e+07 ga 1 ?-? 7.157 7.441 5.14e+07 ga 3539381 ?-? 7.243 7.512 3.20e+07 ga 2152911 ?-? 7.306 7.362 1.16e+08 ga 5412803 ?-? 7.260 7.362 9.51e+07 ga 5433670 ?-? 7.344 7.602 1.56e+07 ga 563814 ?-? 7.349 7.657 4.05e+06 ga 75553 ?-? 7.443 7.655 1.99e+06 ga 45610 ?-? 7.442 7.594 2.79e+06 ga 59813 ?-? 7.443 7.545 4.39e+06 ga 132646 ?-? 7.381 7.547 5.03e+06 ga 117640 ?-? 7.508 7.862 1.17e+06 ga 54174 ?-? 7.508 7.795 1.57e+06 ga 58978 ?-? 7.506 7.770 2.63e+06 ga 66669 ?-? 7.609 7.793 1.57e+06 ga 55393 ?-? 7.606 7.771 2.41e+06 ga 55803 ?-? 7.607 7.659 2.91e+07 ga 617196 ?-? 7.512 7.595 1.28e+07 ga 276335 ?-? 7.508 7.654 3.93e+06 ga 126418 ?-? 7.504 7.681 4.86e+06 ga 123857 ?-? 7.433 7.791 7.16e+05 ga 40076 ?-? 7.682 8.294 9.51e+06 ga 460444 ?-? 7.679 8.090 1.86e+06 ga 79734 ?-? 7.706 8.190 9.97e+06 ga 444863 ?-? 7.777 8.182 9.77e+06 ga 432878 ?-? 7.795 8.322 2.12e+06 ga 62002 ?-? 7.777 8.295 8.54e+06 ga 391473 ?-? 7.803 8.368 8.71e+06 ga 426981 ?-? 8.129 7.707 2.26e+06 ga 71957 ?-? 7.799 8.146 1.80e+06 ga 52328 ?-? 7.801 8.071 3.28e+06 ga 72599 ?-? 7.780 8.117 4.00e+06 ga 100312 ?-? 7.802 8.007 4.26e+06 ga 95155 ?-? 7.872 8.075 3.97e+06 ga 91948 ?-? 7.868 8.116 3.57e+06 ga 68272 ?-? 7.862 8.178 2.01e+06 ga 47601 ?-? 7.933 8.399 1.96e+06 ga 73471 ?-? 7.932 8.369 2.36e+06 ga 58349 ?-? 7.934 8.323 1.50e+07 ga 510238 ?-? 7.931 8.287 1.89e+06 ga 43434 ?-? 7.944 8.180 1.79e+06 ga 45561 ?-? 7.942 8.121 5.33e+06 ga 108280 ?-? 7.942 8.149 1.95e+06 ga 51831 ?-? 7.940 8.072 5.44e+06 ga 109512 ?-? 7.872 8.002 4.54e+06 ga 86710 ?-? 7.799 7.935 2.19e+07 ga 759650 ?-? 7.804 7.874 2.71e+07 ga 694741 ?-? 7.945 8.008 2.22e+07 ga 523778 ?-? 8.013 8.124 1.49e+07 ga 378325 ?-? 8.014 8.075 1.22e+07 ga 244855 ?-? 8.018 8.177 3.30e+06 ga 64850 ?-? 8.130 8.180 4.06e+07 ga 1028956 ?-? 8.151 8.368 1.06e+07 ga 486430 ?-? 8.184 8.292 6.02e+06 ga 139987 ?-? 8.128 8.316 1.36e+06 ga 65181 ?-? 8.126 8.291 2.90e+06 ga 91272 ?-? 8.324 8.397 1.98e+07 ga 561149 ?-? 8.764 8.880 3.84e+06 ga 69116 ?-? 8.675 8.755 5.95e+06 ga 129661 ?-? 7.392 8.397 1.00e+07 ga 407417 ?-? 7.389 8.324 2.47e+06 ga 74096 ?-? 7.443 8.125 2.85e+06 ga 120671 ?-? 7.388 8.088 2.51e+06 ga 104734 ?-? 7.381 8.130 2.73e+06 ga 59971 ?-? 7.551 8.088 9.93e+06 ga 614682 ?-? 7.385 7.865 4.14e+06 ga 162356 ?-? 7.269 7.863 6.00e+07 ga 3721124 ?-? 7.178 7.876 4.66e+06 ga 177167 ?-? 7.271 7.778 1.55e+06 ga 53733 ?-? 7.258 8.125 2.55e+06 ga 85490 ?-? 7.163 8.128 1.50e+06 ga 43763 ?-? 7.093 7.863 3.49e+06 ga 138720 ?-? 7.179 8.325 1.15e+06 ga 36215 ?-? 6.736 7.179 4.80e+06 ga 175599 ?-? 0.973 3.307 2.89e+06 ga 1 ?-? 1.656 3.308 4.10e+06 ga 1 ?-? 1.776 3.302 2.94e+06 ga 1 ?-? 3.796 2.129 4.90e+06 ga 181956 ?-? 3.796 2.107 3.42e+06 ga 278154 ?-? 3.796 2.087 7.50e+06 ga 293975 ?-? 0.795 3.064 3.72e+06 ga 1 ?-? 0.802 3.011 3.08e+06 ga 1 ?-? 0.808 1.429 2.02e+07 ga 571540 ?-? 0.804 1.453 1.25e+07 ga 436714 ?-? 1.160 10.531 4.03e+06 ga 145357 ; 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 . . 31277 1 2 . . H 1 H . 'not observed' 12.02 ppm . . . 4.67 . . 31277 1 stop_ save_