data_31276 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31276 _Entry.Title ; Backbone Modification in the Villin Headpiece Miniprotein: HP35 with Calpha-methyl-Phe at Position 6 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-10-09 _Entry.Accession_date 2025-10-09 _Entry.Last_release_date 2025-10-14 _Entry.Original_release_date 2025-10-14 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Y. Lin Y. . . . 31276 2 R. David R. M. . . 31276 3 D. Amin D. M. . . 31276 4 S. Osborne S. W.J. . . 31276 5 W. Horne W. S. . . 31276 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'STRUCTURAL PROTEIN' . 31276 'heterogeneous backbone' . 31276 miniprotein . 31276 proteomimetic . 31276 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31276 spectral_peak_list 1 31276 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 267 31276 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 . 31276 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9YM5 'BMRB Entry Tracking System' 31276 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31276 _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. . . . 31276 1 2 R. David R. M. . . 31276 1 3 D. Amin D. M. . . 31276 1 4 S. Osborne S. W.J. . . 31276 1 5 W. Horne W. S. . . 31276 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31276 _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 . . . . . . 31276 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31276 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; LSDEDXKAVFGLTRSAFANL PLWKQQNLKKEKGLFX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 36 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4058.703 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . LEU . 31276 1 2 . SER . 31276 1 3 . ASP . 31276 1 4 . GLU . 31276 1 5 . ASP . 31276 1 6 . A1APM . 31276 1 7 . LYS . 31276 1 8 . ALA . 31276 1 9 . VAL . 31276 1 10 . PHE . 31276 1 11 . GLY . 31276 1 12 . NLE . 31276 1 13 . THR . 31276 1 14 . ARG . 31276 1 15 . SER . 31276 1 16 . ALA . 31276 1 17 . PHE . 31276 1 18 . ALA . 31276 1 19 . ASN . 31276 1 20 . LEU . 31276 1 21 . PRO . 31276 1 22 . LEU . 31276 1 23 . TRP . 31276 1 24 . LYS . 31276 1 25 . GLN . 31276 1 26 . GLN . 31276 1 27 . ASN . 31276 1 28 . LEU . 31276 1 29 . LYS . 31276 1 30 . LYS . 31276 1 31 . GLU . 31276 1 32 . LYS . 31276 1 33 . GLY . 31276 1 34 . LEU . 31276 1 35 . PHE . 31276 1 36 . NH2 . 31276 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 31276 1 . SER 2 2 31276 1 . ASP 3 3 31276 1 . GLU 4 4 31276 1 . ASP 5 5 31276 1 . A1APM 6 6 31276 1 . LYS 7 7 31276 1 . ALA 8 8 31276 1 . VAL 9 9 31276 1 . PHE 10 10 31276 1 . GLY 11 11 31276 1 . NLE 12 12 31276 1 . THR 13 13 31276 1 . ARG 14 14 31276 1 . SER 15 15 31276 1 . ALA 16 16 31276 1 . PHE 17 17 31276 1 . ALA 18 18 31276 1 . ASN 19 19 31276 1 . LEU 20 20 31276 1 . PRO 21 21 31276 1 . LEU 22 22 31276 1 . TRP 23 23 31276 1 . LYS 24 24 31276 1 . GLN 25 25 31276 1 . GLN 26 26 31276 1 . ASN 27 27 31276 1 . LEU 28 28 31276 1 . LYS 29 29 31276 1 . LYS 30 30 31276 1 . GLU 31 31 31276 1 . LYS 32 32 31276 1 . GLY 33 33 31276 1 . LEU 34 34 31276 1 . PHE 35 35 31276 1 . NH2 36 36 31276 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 31276 _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 . . . . . . . . . . . . . 31276 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 31276 _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' . . . . . . . . . . . . . . . . 31276 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 31276 _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 . 31276 A1APM CA . CA . . C . . S . . . . . no . . . . . . . . . . . . . . 2 . 31276 A1APM C . C . . C . . N . . . . . no . . . . . . . . . . . . . . 3 . 31276 A1APM O . O . . O . . N . . . . . no . . . . . . . . . . . . . . 4 . 31276 A1APM CB . CB . . C . . N . . . . . no . . . . . . . . . . . . . . 5 . 31276 A1APM CG . CG . . C . . N . . . . . yes . . . . . . . . . . . . . . 6 . 31276 A1APM CD1 . CD1 . . C . . N . . . . . yes . . . . . . . . . . . . . . 7 . 31276 A1APM CD2 . CD2 . . C . . N . . . . . yes . . . . . . . . . . . . . . 8 . 31276 A1APM CE1 . CE1 . . C . . N . . . . . yes . . . . . . . . . . . . . . 9 . 31276 A1APM CE2 . CE2 . . C . . N . . . . . yes . . . . . . . . . . . . . . 10 . 31276 A1APM CZ . CZ . . C . . N . . . . . yes . . . . . . . . . . . . . . 11 . 31276 A1APM CM . CM . . C . . N . . . . . no . . . . . . . . . . . . . . 12 . 31276 A1APM OXT . OXT . . O . . N . . . . . no . . . . . . . . . . . . . . 13 . 31276 A1APM H . H . . H . . N . . . . . no . . . . . . . . . . . . . . 14 . 31276 A1APM H2 . H2 . . H . . N . . . . . no . . . . . . . . . . . . . . 15 . 31276 A1APM HB2 . HB2 . . H . . N . . . . . no . . . . . . . . . . . . . . 16 . 31276 A1APM HB3 . HB3 . . H . . N . . . . . no . . . . . . . . . . . . . . 17 . 31276 A1APM HD1 . HD1 . . H . . N . . . . . no . . . . . . . . . . . . . . 18 . 31276 A1APM HD2 . HD2 . . H . . N . . . . . no . . . . . . . . . . . . . . 19 . 31276 A1APM HE1 . HE1 . . H . . N . . . . . no . . . . . . . . . . . . . . 20 . 31276 A1APM HE2 . HE2 . . H . . N . . . . . no . . . . . . . . . . . . . . 21 . 31276 A1APM HZ . HZ . . H . . N . . . . . no . . . . . . . . . . . . . . 22 . 31276 A1APM HM11 . HM11 . . H . . N . . . . . no . . . . . . . . . . . . . . 23 . 31276 A1APM HM2 . HM2 . . H . . N . . . . . no . . . . . . . . . . . . . . 24 . 31276 A1APM HM1 . HM1 . . H . . N . . . . . no . . . . . . . . . . . . . . 25 . 31276 A1APM HXT . HXT . . H . . N . . . . . no . . . . . . . . . . . . . . 26 . 31276 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 . 31276 A1APM 2 . SING N CA no N 2 . 31276 A1APM 3 . SING CA C no N 3 . 31276 A1APM 4 . SING CA CB no N 4 . 31276 A1APM 5 . DOUB O C no N 5 . 31276 A1APM 6 . SING CB CG no N 6 . 31276 A1APM 7 . DOUB CD2 CG yes N 7 . 31276 A1APM 8 . SING CD2 CE2 yes N 8 . 31276 A1APM 9 . SING CG CD1 yes N 9 . 31276 A1APM 10 . DOUB CE2 CZ yes N 10 . 31276 A1APM 11 . DOUB CD1 CE1 yes N 11 . 31276 A1APM 12 . SING CZ CE1 yes N 12 . 31276 A1APM 13 . SING C OXT no N 13 . 31276 A1APM 14 . SING N H no N 14 . 31276 A1APM 15 . SING N H2 no N 15 . 31276 A1APM 16 . SING CB HB2 no N 16 . 31276 A1APM 17 . SING CB HB3 no N 17 . 31276 A1APM 18 . SING CD1 HD1 no N 18 . 31276 A1APM 19 . SING CD2 HD2 no N 19 . 31276 A1APM 20 . SING CE1 HE1 no N 20 . 31276 A1APM 21 . SING CE2 HE2 no N 21 . 31276 A1APM 22 . SING CZ HZ no N 22 . 31276 A1APM 23 . SING CM HM11 no N 23 . 31276 A1APM 24 . SING CM HM2 no N 24 . 31276 A1APM 25 . SING CM HM1 no N 25 . 31276 A1APM 26 . SING OXT HXT no N 26 . 31276 A1APM stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 31276 _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 31276 NH2 N SMILES ACDLabs 10.04 31276 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 31276 NH2 [NH2] SMILES CACTVS 3.341 31276 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 31276 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 31276 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31276 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 31276 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 . 31276 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 31276 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 31276 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 . 31276 NH2 2 . SING N HN2 N N 2 . 31276 NH2 stop_ save_ save_chem_comp_NLE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NLE _Chem_comp.Entry_ID 31276 _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 31276 NLE CCCC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31276 NLE CCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 31276 NLE CCCC[CH](N)C(O)=O SMILES CACTVS 3.341 31276 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 31276 NLE LRQKBLKVPFOOQJ-YFKPBYRVSA-N InChIKey InChI 1.03 31276 NLE O=C(O)C(N)CCCC SMILES ACDLabs 10.04 31276 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 31276 NLE L-norleucine 'SYSTEMATIC NAME' ACDLabs 10.04 31276 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 . 31276 NLE CA CA CA CA . C . . S 0 . . . 1 N N . . . . 15.812 . 40.611 . 17.285 . 0.763 0.319 0.492 2 . 31276 NLE C C C C . C . . N 0 . . . 1 N N . . . . 16.773 . 41.690 . 16.789 . 2.084 -0.218 0.003 3 . 31276 NLE O O O O . O . . N 0 . . . 1 N N . . . . 16.479 . 42.322 . 15.753 . 2.747 0.426 -0.776 4 . 31276 NLE OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 17.818 . 41.883 . 17.441 . 2.524 -1.411 0.433 5 . 31276 NLE CB CB CB CB . C . . N 0 . . . 1 N N . . . . 14.816 . 41.205 . 18.283 . -0.375 -0.340 -0.289 6 . 31276 NLE CG CG CG CG . C . . N 0 . . . 1 N N . . . . 13.697 . 40.254 . 18.678 . -1.718 0.110 0.290 7 . 31276 NLE CD CD CD CD . C . . N 0 . . . 1 N N . . . . 12.730 . 40.911 . 19.645 . -2.857 -0.549 -0.491 8 . 31276 NLE CE CE CE CE . C . . N 0 . . . 1 N N . . . . 11.636 . 39.956 . 20.071 . -4.200 -0.099 0.087 9 . 31276 NLE H H H 1HN . H . . N 0 . . . 1 N N . . . . 16.728 . 38.807 . 17.216 . 0.822 2.004 -0.689 10 . 31276 NLE HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N Y . . . . 17.429 . 39.863 . 18.245 . -0.129 2.166 0.666 11 . 31276 NLE HA HA HA HA . H . . N 0 . . . 1 N N . . . . 15.250 . 40.215 . 16.426 . 0.652 0.097 1.553 12 . 31276 NLE HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 18.329 . 42.568 . 17.026 . 3.377 -1.713 0.092 13 . 31276 NLE HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 15.369 . 41.477 . 19.194 . -0.315 -0.046 -1.337 14 . 31276 NLE HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 14.345 . 42.069 . 17.792 . -0.290 -1.424 -0.211 15 . 31276 NLE HG2 HG2 HG2 1HG . H . . N 0 . . . 1 N N . . . . 13.147 . 39.956 . 17.773 . -1.779 -0.184 1.338 16 . 31276 NLE HG3 HG3 HG3 2HG . H . . N 0 . . . 1 N N . . . . 14.143 . 39.379 . 19.173 . -1.803 1.194 0.211 17 . 31276 NLE HD2 HD2 HD2 1HD . H . . N 0 . . . 1 N N . . . . 13.286 . 41.234 . 20.538 . -2.796 -0.255 -1.539 18 . 31276 NLE HD3 HD3 HD3 2HD . H . . N 0 . . . 1 N N . . . . 12.263 . 41.768 . 19.138 . -2.772 -1.633 -0.413 19 . 31276 NLE HE1 HE1 HE1 1HE . H . . N 0 . . . 1 N N . . . . 11.747 . 39.724 . 21.141 . -4.284 0.985 0.009 20 . 31276 NLE HE2 HE2 HE2 2HE . H . . N 0 . . . 1 N N . . . . 10.655 . 40.422 . 19.897 . -5.011 -0.568 -0.469 21 . 31276 NLE HE3 HE3 HE3 3HE . H . . N 0 . . . 1 N N . . . . 11.711 . 39.028 . 19.485 . -4.260 -0.393 1.135 22 . 31276 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 . 31276 NLE 2 . SING N H N N 2 . 31276 NLE 3 . SING N HN2 N N 3 . 31276 NLE 4 . SING CA C N N 4 . 31276 NLE 5 . SING CA CB N N 5 . 31276 NLE 6 . SING CA HA N N 6 . 31276 NLE 7 . DOUB C O N N 7 . 31276 NLE 8 . SING C OXT N N 8 . 31276 NLE 9 . SING OXT HXT N N 9 . 31276 NLE 10 . SING CB CG N N 10 . 31276 NLE 11 . SING CB HB2 N N 11 . 31276 NLE 12 . SING CB HB3 N N 12 . 31276 NLE 13 . SING CG CD N N 13 . 31276 NLE 14 . SING CG HG2 N N 14 . 31276 NLE 15 . SING CG HG3 N N 15 . 31276 NLE 16 . SING CD CE N N 16 . 31276 NLE 17 . SING CD HD2 N N 17 . 31276 NLE 18 . SING CD HD3 N N 18 . 31276 NLE 19 . SING CE HE1 N N 19 . 31276 NLE 20 . SING CE HE2 N N 20 . 31276 NLE 21 . SING CE HE3 N N 21 . 31276 NLE stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31276 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mM Villin-1 headpiece: Met12Nle, Phe6alphaMePhe, 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, Phe6alphaMePhe' 'natural abundance' . . 1 $entity_1 . . 1.0 . . mM . . . . 31276 1 2 DSS 'natural abundance' . . . . . . 0.2 . . mM . . . . 31276 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 31276 _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 31276 1 pH 4.7 . pH 31276 1 pressure 1 . atm 31276 1 temperature 293 . K 31276 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31276 _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' . . 31276 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 31276 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31276 _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' . . 31276 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 31276 2 'peak picking' . 31276 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31276 _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" . . 31276 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31276 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 31276 _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 31276 _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 . . . 31276 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 31276 _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 . . . . . . . . . . . . . . . . . 31276 1 2 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31276 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31276 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 31276 _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 . . . . . 31276 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 31276 _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' . . . 31276 1 2 '2D 1H-1H COSY' . . . 31276 1 3 '2D 1H-1H NOESY' . . . 31276 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 4.225 0.002 . 1 . . . . A 1 LEU HA . 31276 1 2 . 1 . 1 1 1 LEU HB2 H 1 1.836 0.000 . 2 . . . . A 1 LEU HB2 . 31276 1 3 . 1 . 1 1 1 LEU HB3 H 1 1.836 0.000 . 2 . . . . A 1 LEU HB3 . 31276 1 4 . 1 . 1 1 1 LEU HG H 1 1.798 0.000 . 1 . . . . A 1 LEU HG . 31276 1 5 . 1 . 1 1 1 LEU HD11 H 1 1.005 0.000 . 2 . . . . A 1 LEU HD11 . 31276 1 6 . 1 . 1 1 1 LEU HD12 H 1 1.005 0.000 . 2 . . . . A 1 LEU HD12 . 31276 1 7 . 1 . 1 1 1 LEU HD13 H 1 1.005 0.000 . 2 . . . . A 1 LEU HD13 . 31276 1 8 . 1 . 1 1 1 LEU HD21 H 1 1.005 0.000 . 2 . . . . A 1 LEU HD21 . 31276 1 9 . 1 . 1 1 1 LEU HD22 H 1 1.005 0.000 . 2 . . . . A 1 LEU HD22 . 31276 1 10 . 1 . 1 1 1 LEU HD23 H 1 1.005 0.000 . 2 . . . . A 1 LEU HD23 . 31276 1 11 . 1 . 1 2 2 SER H H 1 9.668 0.003 . 1 . . . . A 2 SER H . 31276 1 12 . 1 . 1 2 2 SER HA H 1 4.663 0.001 . 1 . . . . A 2 SER HA . 31276 1 13 . 1 . 1 2 2 SER HB2 H 1 4.382 0.001 . 2 . . . . A 2 SER HB2 . 31276 1 14 . 1 . 1 2 2 SER HB3 H 1 4.066 0.001 . 2 . . . . A 2 SER HB3 . 31276 1 15 . 1 . 1 3 3 ASP H H 1 9.111 0.001 . 1 . . . . A 3 ASP H . 31276 1 16 . 1 . 1 3 3 ASP HA H 1 4.438 0.002 . 1 . . . . A 3 ASP HA . 31276 1 17 . 1 . 1 3 3 ASP HB2 H 1 2.713 0.000 . 2 . . . . A 3 ASP HB2 . 31276 1 18 . 1 . 1 4 4 GLU H H 1 8.626 0.001 . 1 . . . . A 4 GLU H . 31276 1 19 . 1 . 1 4 4 GLU HA H 1 4.096 0.002 . 1 . . . . A 4 GLU HA . 31276 1 20 . 1 . 1 4 4 GLU HB2 H 1 2.024 0.002 . 2 . . . . A 4 GLU HB2 . 31276 1 21 . 1 . 1 4 4 GLU HB3 H 1 2.024 0.002 . 2 . . . . A 4 GLU HB3 . 31276 1 22 . 1 . 1 4 4 GLU HG2 H 1 2.327 0.000 . 2 . . . . A 4 GLU HG2 . 31276 1 23 . 1 . 1 5 5 ASP H H 1 8.097 0.001 . 1 . . . . A 5 ASP H . 31276 1 24 . 1 . 1 5 5 ASP HA H 1 4.374 0.001 . 1 . . . . A 5 ASP HA . 31276 1 25 . 1 . 1 5 5 ASP HB2 H 1 2.675 0.000 . 2 . . . . A 5 ASP HB2 . 31276 1 26 . 1 . 1 6 6 A1APM H H 1 8.543 0.001 . 1 . . . . A 6 A1APM H . 31276 1 27 . 1 . 1 6 6 A1APM HB2 H 1 2.846 0.000 . 2 . . . . A 6 A1APM HB2 . 31276 1 28 . 1 . 1 6 6 A1APM HB3 H 1 3.666 0.000 . 2 . . . . A 6 A1APM HB3 . 31276 1 29 . 1 . 1 6 6 A1APM HD1 H 1 7.163 0.001 . . . . . . A 6 A1APM HD1 . 31276 1 30 . 1 . 1 6 6 A1APM HD2 H 1 7.163 0.001 . . . . . . A 6 A1APM HD2 . 31276 1 31 . 1 . 1 6 6 A1APM HE1 H 1 6.683 0.000 . . . . . . A 6 A1APM HE1 . 31276 1 32 . 1 . 1 6 6 A1APM HE2 H 1 6.683 0.000 . . . . . . A 6 A1APM HE2 . 31276 1 33 . 1 . 1 6 6 A1APM HM1 H 1 1.296 0.000 . 1 . . . . A 6 A1APM HM1 . 31276 1 34 . 1 . 1 6 6 A1APM HM11 H 1 1.296 0.000 . 1 . . . . A 6 A1APM HM11 . 31276 1 35 . 1 . 1 6 6 A1APM HM2 H 1 1.296 0.000 . 1 . . . . A 6 A1APM HM2 . 31276 1 36 . 1 . 1 6 6 A1APM HZ H 1 5.662 0.001 . 1 . . . . A 6 A1APM HZ . 31276 1 37 . 1 . 1 7 7 LYS H H 1 8.134 0.000 . 1 . . . . A 7 LYS H . 31276 1 38 . 1 . 1 7 7 LYS HA H 1 4.451 0.001 . 1 . . . . A 7 LYS HA . 31276 1 39 . 1 . 1 7 7 LYS HB2 H 1 1.935 0.003 . 2 . . . . A 7 LYS HB2 . 31276 1 40 . 1 . 1 7 7 LYS HB3 H 1 1.935 0.003 . 2 . . . . A 7 LYS HB3 . 31276 1 41 . 1 . 1 7 7 LYS HG2 H 1 1.390 0.000 . 2 . . . . A 7 LYS HG2 . 31276 1 42 . 1 . 1 7 7 LYS HG3 H 1 1.187 0.004 . 2 . . . . A 7 LYS HG3 . 31276 1 43 . 1 . 1 7 7 LYS HD2 H 1 1.627 0.000 . 2 . . . . A 7 LYS HD2 . 31276 1 44 . 1 . 1 7 7 LYS HD3 H 1 1.627 0.000 . 2 . . . . A 7 LYS HD3 . 31276 1 45 . 1 . 1 7 7 LYS HE2 H 1 2.911 0.000 . 2 . . . . A 7 LYS HE2 . 31276 1 46 . 1 . 1 7 7 LYS HE3 H 1 2.911 0.000 . 2 . . . . A 7 LYS HE3 . 31276 1 47 . 1 . 1 8 8 ALA H H 1 7.760 0.000 . 1 . . . . A 8 ALA H . 31276 1 48 . 1 . 1 8 8 ALA HA H 1 4.112 0.000 . 1 . . . . A 8 ALA HA . 31276 1 49 . 1 . 1 8 8 ALA HB1 H 1 1.542 0.002 . 1 . . . . A 8 ALA HB1 . 31276 1 50 . 1 . 1 8 8 ALA HB2 H 1 1.542 0.002 . 1 . . . . A 8 ALA HB2 . 31276 1 51 . 1 . 1 8 8 ALA HB3 H 1 1.542 0.002 . 1 . . . . A 8 ALA HB3 . 31276 1 52 . 1 . 1 9 9 VAL H H 1 7.299 0.001 . 1 . . . . A 9 VAL H . 31276 1 53 . 1 . 1 9 9 VAL HA H 1 3.558 0.000 . 1 . . . . A 9 VAL HA . 31276 1 54 . 1 . 1 9 9 VAL HB H 1 1.550 0.004 . 1 . . . . A 9 VAL HB . 31276 1 55 . 1 . 1 9 9 VAL HG11 H 1 -0.146 0.000 . 2 . . . . A 9 VAL HG11 . 31276 1 56 . 1 . 1 9 9 VAL HG12 H 1 -0.146 0.000 . 2 . . . . A 9 VAL HG12 . 31276 1 57 . 1 . 1 9 9 VAL HG13 H 1 -0.146 0.000 . 2 . . . . A 9 VAL HG13 . 31276 1 58 . 1 . 1 9 9 VAL HG21 H 1 0.767 0.002 . 2 . . . . A 9 VAL HG21 . 31276 1 59 . 1 . 1 9 9 VAL HG22 H 1 0.767 0.002 . 2 . . . . A 9 VAL HG22 . 31276 1 60 . 1 . 1 9 9 VAL HG23 H 1 0.767 0.002 . 2 . . . . A 9 VAL HG23 . 31276 1 61 . 1 . 1 10 10 PHE H H 1 8.018 0.001 . 1 . . . . A 10 PHE H . 31276 1 62 . 1 . 1 10 10 PHE HA H 1 4.249 0.001 . 1 . . . . A 10 PHE HA . 31276 1 63 . 1 . 1 10 10 PHE HB2 H 1 3.083 0.001 . 2 . . . . A 10 PHE HB2 . 31276 1 64 . 1 . 1 10 10 PHE HB3 H 1 2.355 0.002 . 2 . . . . A 10 PHE HB3 . 31276 1 65 . 1 . 1 10 10 PHE HD1 H 1 6.266 0.001 . 3 . . . . A 10 PHE HD1 . 31276 1 66 . 1 . 1 10 10 PHE HD2 H 1 6.266 0.001 . 3 . . . . A 10 PHE HD2 . 31276 1 67 . 1 . 1 10 10 PHE HE1 H 1 6.623 0.000 . 3 . . . . A 10 PHE HE1 . 31276 1 68 . 1 . 1 10 10 PHE HE2 H 1 6.623 0.000 . 3 . . . . A 10 PHE HE2 . 31276 1 69 . 1 . 1 10 10 PHE HZ H 1 6.840 0.000 . 1 . . . . A 10 PHE HZ . 31276 1 70 . 1 . 1 11 11 GLY H H 1 8.714 0.001 . 1 . . . . A 11 GLY H . 31276 1 71 . 1 . 1 11 11 GLY HA2 H 1 3.887 0.001 . 2 . . . . A 11 GLY HA2 . 31276 1 72 . 1 . 1 12 12 NLE H H 1 7.493 0.001 . 1 . . . . A 12 NLE H . 31276 1 73 . 1 . 1 12 12 NLE HA H 1 4.777 0.003 . 1 . . . . A 12 NLE HA . 31276 1 74 . 1 . 1 12 12 NLE HB2 H 1 1.789 0.001 . 2 . . . . A 12 NLE HB2 . 31276 1 75 . 1 . 1 12 12 NLE HB3 H 1 2.067 0.001 . 2 . . . . A 12 NLE HB3 . 31276 1 76 . 1 . 1 12 12 NLE HD2 H 1 1.257 0.000 . 2 . . . . A 12 NLE HD2 . 31276 1 77 . 1 . 1 12 12 NLE HD3 H 1 1.392 0.000 . 2 . . . . A 12 NLE HD3 . 31276 1 78 . 1 . 1 12 12 NLE HE1 H 1 0.888 0.000 . 1 . . . . A 12 NLE HE1 . 31276 1 79 . 1 . 1 12 12 NLE HE2 H 1 0.888 0.000 . 1 . . . . A 12 NLE HE2 . 31276 1 80 . 1 . 1 12 12 NLE HE3 H 1 0.888 0.000 . 1 . . . . A 12 NLE HE3 . 31276 1 81 . 1 . 1 12 12 NLE HG2 H 1 1.263 0.000 . 2 . . . . A 12 NLE HG2 . 31276 1 82 . 1 . 1 12 12 NLE HG3 H 1 1.555 0.001 . 2 . . . . A 12 NLE HG3 . 31276 1 83 . 1 . 1 13 13 THR H H 1 8.071 0.001 . 1 . . . . A 13 THR H . 31276 1 84 . 1 . 1 13 13 THR HA H 1 4.515 0.001 . 1 . . . . A 13 THR HA . 31276 1 85 . 1 . 1 13 13 THR HB H 1 4.726 0.001 . 1 . . . . A 13 THR HB . 31276 1 86 . 1 . 1 13 13 THR HG21 H 1 1.376 0.001 . 1 . . . . A 13 THR HG21 . 31276 1 87 . 1 . 1 13 13 THR HG22 H 1 1.376 0.001 . 1 . . . . A 13 THR HG22 . 31276 1 88 . 1 . 1 13 13 THR HG23 H 1 1.376 0.001 . 1 . . . . A 13 THR HG23 . 31276 1 89 . 1 . 1 14 14 ARG H H 1 8.752 0.001 . 1 . . . . A 14 ARG H . 31276 1 90 . 1 . 1 14 14 ARG HA H 1 3.212 0.002 . 1 . . . . A 14 ARG HA . 31276 1 91 . 1 . 1 14 14 ARG HB2 H 1 1.292 0.003 . 2 . . . . A 14 ARG HB2 . 31276 1 92 . 1 . 1 14 14 ARG HB3 H 1 1.125 0.003 . 2 . . . . A 14 ARG HB3 . 31276 1 93 . 1 . 1 14 14 ARG HG2 H 1 0.817 0.002 . 2 . . . . A 14 ARG HG2 . 31276 1 94 . 1 . 1 14 14 ARG HG3 H 1 0.364 0.003 . 2 . . . . A 14 ARG HG3 . 31276 1 95 . 1 . 1 14 14 ARG HD2 H 1 2.850 0.004 . 2 . . . . A 14 ARG HD2 . 31276 1 96 . 1 . 1 14 14 ARG HD3 H 1 2.748 0.001 . 2 . . . . A 14 ARG HD3 . 31276 1 97 . 1 . 1 14 14 ARG HE H 1 7.119 0.002 . 1 . . . . A 14 ARG HE . 31276 1 98 . 1 . 1 15 15 SER H H 1 8.272 0.001 . 1 . . . . A 15 SER H . 31276 1 99 . 1 . 1 15 15 SER HA H 1 4.077 0.000 . 1 . . . . A 15 SER HA . 31276 1 100 . 1 . 1 15 15 SER HB2 H 1 3.795 0.000 . 2 . . . . A 15 SER HB2 . 31276 1 101 . 1 . 1 15 15 SER HB3 H 1 3.757 0.002 . 2 . . . . A 15 SER HB3 . 31276 1 102 . 1 . 1 16 16 ALA H H 1 7.670 0.001 . 1 . . . . A 16 ALA H . 31276 1 103 . 1 . 1 16 16 ALA HA H 1 4.108 0.000 . 1 . . . . A 16 ALA HA . 31276 1 104 . 1 . 1 16 16 ALA HB1 H 1 1.497 0.000 . 1 . . . . A 16 ALA HB1 . 31276 1 105 . 1 . 1 16 16 ALA HB2 H 1 1.497 0.000 . 1 . . . . A 16 ALA HB2 . 31276 1 106 . 1 . 1 16 16 ALA HB3 H 1 1.497 0.000 . 1 . . . . A 16 ALA HB3 . 31276 1 107 . 1 . 1 17 17 PHE H H 1 8.766 0.001 . 1 . . . . A 17 PHE H . 31276 1 108 . 1 . 1 17 17 PHE HA H 1 3.834 0.000 . 1 . . . . A 17 PHE HA . 31276 1 109 . 1 . 1 17 17 PHE HB2 H 1 3.269 0.001 . 2 . . . . A 17 PHE HB2 . 31276 1 110 . 1 . 1 17 17 PHE HB3 H 1 2.988 0.001 . 2 . . . . A 17 PHE HB3 . 31276 1 111 . 1 . 1 17 17 PHE HD1 H 1 6.868 0.001 . 3 . . . . A 17 PHE HD1 . 31276 1 112 . 1 . 1 17 17 PHE HD2 H 1 6.868 0.001 . 3 . . . . A 17 PHE HD2 . 31276 1 113 . 1 . 1 17 17 PHE HE1 H 1 6.930 0.003 . 3 . . . . A 17 PHE HE1 . 31276 1 114 . 1 . 1 17 17 PHE HE2 H 1 6.930 0.003 . 3 . . . . A 17 PHE HE2 . 31276 1 115 . 1 . 1 17 17 PHE HZ H 1 6.982 0.002 . 1 . . . . A 17 PHE HZ . 31276 1 116 . 1 . 1 18 18 ALA H H 1 7.842 0.002 . 1 . . . . A 18 ALA H . 31276 1 117 . 1 . 1 18 18 ALA HA H 1 3.987 0.001 . 1 . . . . A 18 ALA HA . 31276 1 118 . 1 . 1 18 18 ALA HB1 H 1 1.463 0.002 . 1 . . . . A 18 ALA HB1 . 31276 1 119 . 1 . 1 18 18 ALA HB2 H 1 1.463 0.002 . 1 . . . . A 18 ALA HB2 . 31276 1 120 . 1 . 1 18 18 ALA HB3 H 1 1.463 0.002 . 1 . . . . A 18 ALA HB3 . 31276 1 121 . 1 . 1 19 19 ASN H H 1 7.149 0.001 . 1 . . . . A 19 ASN H . 31276 1 122 . 1 . 1 19 19 ASN HA H 1 4.677 0.002 . 1 . . . . A 19 ASN HA . 31276 1 123 . 1 . 1 19 19 ASN HB2 H 1 2.874 0.002 . 2 . . . . A 19 ASN HB2 . 31276 1 124 . 1 . 1 19 19 ASN HB3 H 1 2.659 0.001 . 2 . . . . A 19 ASN HB3 . 31276 1 125 . 1 . 1 19 19 ASN HD21 H 1 6.840 0.000 . 2 . . . . A 19 ASN HD21 . 31276 1 126 . 1 . 1 19 19 ASN HD22 H 1 7.495 0.000 . 2 . . . . A 19 ASN HD22 . 31276 1 127 . 1 . 1 20 20 LEU H H 1 7.384 0.000 . 1 . . . . A 20 LEU H . 31276 1 128 . 1 . 1 20 20 LEU HA H 1 4.325 0.001 . 1 . . . . A 20 LEU HA . 31276 1 129 . 1 . 1 20 20 LEU HB2 H 1 1.609 0.000 . 2 . . . . A 20 LEU HB2 . 31276 1 130 . 1 . 1 20 20 LEU HB3 H 1 0.812 0.000 . 2 . . . . A 20 LEU HB3 . 31276 1 131 . 1 . 1 20 20 LEU HG H 1 1.796 0.002 . 1 . . . . A 20 LEU HG . 31276 1 132 . 1 . 1 20 20 LEU HD11 H 1 0.420 0.002 . 2 . . . . A 20 LEU HD11 . 31276 1 133 . 1 . 1 20 20 LEU HD12 H 1 0.420 0.002 . 2 . . . . A 20 LEU HD12 . 31276 1 134 . 1 . 1 20 20 LEU HD13 H 1 0.420 0.002 . 2 . . . . A 20 LEU HD13 . 31276 1 135 . 1 . 1 20 20 LEU HD21 H 1 0.724 0.002 . 2 . . . . A 20 LEU HD21 . 31276 1 136 . 1 . 1 20 20 LEU HD22 H 1 0.724 0.002 . 2 . . . . A 20 LEU HD22 . 31276 1 137 . 1 . 1 20 20 LEU HD23 H 1 0.724 0.002 . 2 . . . . A 20 LEU HD23 . 31276 1 138 . 1 . 1 21 21 PRO HA H 1 4.365 0.001 . 1 . . . . A 21 PRO HA . 31276 1 139 . 1 . 1 21 21 PRO HB2 H 1 2.372 0.002 . 2 . . . . A 21 PRO HB2 . 31276 1 140 . 1 . 1 21 21 PRO HB3 H 1 1.088 0.004 . 2 . . . . A 21 PRO HB3 . 31276 1 141 . 1 . 1 21 21 PRO HG2 H 1 2.083 0.000 . 2 . . . . A 21 PRO HG2 . 31276 1 142 . 1 . 1 21 21 PRO HG3 H 1 1.607 0.000 . 2 . . . . A 21 PRO HG3 . 31276 1 143 . 1 . 1 21 21 PRO HD2 H 1 3.797 0.001 . 2 . . . . A 21 PRO HD2 . 31276 1 144 . 1 . 1 21 21 PRO HD3 H 1 3.085 0.002 . 2 . . . . A 21 PRO HD3 . 31276 1 145 . 1 . 1 22 22 LEU H H 1 8.890 0.001 . 1 . . . . A 22 LEU H . 31276 1 146 . 1 . 1 22 22 LEU HA H 1 3.770 0.003 . 1 . . . . A 22 LEU HA . 31276 1 147 . 1 . 1 22 22 LEU HB2 H 1 1.727 0.002 . 2 . . . . A 22 LEU HB2 . 31276 1 148 . 1 . 1 22 22 LEU HB3 H 1 1.727 0.002 . 2 . . . . A 22 LEU HB3 . 31276 1 149 . 1 . 1 22 22 LEU HG H 1 1.624 0.002 . 1 . . . . A 22 LEU HG . 31276 1 150 . 1 . 1 22 22 LEU HD11 H 1 0.914 0.003 . 2 . . . . A 22 LEU HD11 . 31276 1 151 . 1 . 1 22 22 LEU HD12 H 1 0.914 0.003 . 2 . . . . A 22 LEU HD12 . 31276 1 152 . 1 . 1 22 22 LEU HD13 H 1 0.914 0.003 . 2 . . . . A 22 LEU HD13 . 31276 1 153 . 1 . 1 22 22 LEU HD21 H 1 0.946 0.003 . 2 . . . . A 22 LEU HD21 . 31276 1 154 . 1 . 1 22 22 LEU HD22 H 1 0.946 0.003 . 2 . . . . A 22 LEU HD22 . 31276 1 155 . 1 . 1 22 22 LEU HD23 H 1 0.946 0.003 . 2 . . . . A 22 LEU HD23 . 31276 1 156 . 1 . 1 23 23 TRP H H 1 8.006 0.001 . 1 . . . . A 23 TRP H . 31276 1 157 . 1 . 1 23 23 TRP HA H 1 4.396 0.001 . 1 . . . . A 23 TRP HA . 31276 1 158 . 1 . 1 23 23 TRP HB2 H 1 3.493 0.001 . 2 . . . . A 23 TRP HB2 . 31276 1 159 . 1 . 1 23 23 TRP HB3 H 1 3.233 0.002 . 2 . . . . A 23 TRP HB3 . 31276 1 160 . 1 . 1 23 23 TRP HD1 H 1 7.565 0.001 . 1 . . . . A 23 TRP HD1 . 31276 1 161 . 1 . 1 23 23 TRP HE1 H 1 10.526 0.002 . 1 . . . . A 23 TRP HE1 . 31276 1 162 . 1 . 1 23 23 TRP HE3 H 1 7.377 0.000 . 1 . . . . A 23 TRP HE3 . 31276 1 163 . 1 . 1 23 23 TRP HZ2 H 1 7.529 0.001 . 1 . . . . A 23 TRP HZ2 . 31276 1 164 . 1 . 1 23 23 TRP HZ3 H 1 7.106 0.001 . 1 . . . . A 23 TRP HZ3 . 31276 1 165 . 1 . 1 23 23 TRP HH2 H 1 7.255 0.000 . 1 . . . . A 23 TRP HH2 . 31276 1 166 . 1 . 1 24 24 LYS H H 1 6.060 0.000 . 1 . . . . A 24 LYS H . 31276 1 167 . 1 . 1 24 24 LYS HA H 1 3.648 0.002 . 1 . . . . A 24 LYS HA . 31276 1 168 . 1 . 1 24 24 LYS HB2 H 1 1.260 0.000 . 2 . . . . A 24 LYS HB2 . 31276 1 169 . 1 . 1 24 24 LYS HB3 H 1 0.351 0.000 . 2 . . . . A 24 LYS HB3 . 31276 1 170 . 1 . 1 24 24 LYS HG2 H 1 0.825 0.001 . 2 . . . . A 24 LYS HG2 . 31276 1 171 . 1 . 1 24 24 LYS HG3 H 1 0.624 0.000 . 2 . . . . A 24 LYS HG3 . 31276 1 172 . 1 . 1 24 24 LYS HD2 H 1 1.437 0.000 . 2 . . . . A 24 LYS HD2 . 31276 1 173 . 1 . 1 24 24 LYS HD3 H 1 1.400 0.000 . 2 . . . . A 24 LYS HD3 . 31276 1 174 . 1 . 1 24 24 LYS HE2 H 1 2.825 0.000 . 2 . . . . A 24 LYS HE2 . 31276 1 175 . 1 . 1 24 24 LYS HE3 H 1 2.747 0.000 . 2 . . . . A 24 LYS HE3 . 31276 1 176 . 1 . 1 25 25 GLN H H 1 7.605 0.001 . 1 . . . . A 25 GLN H . 31276 1 177 . 1 . 1 25 25 GLN HA H 1 3.361 0.001 . 1 . . . . A 25 GLN HA . 31276 1 178 . 1 . 1 25 25 GLN HB2 H 1 2.088 0.000 . 2 . . . . A 25 GLN HB2 . 31276 1 179 . 1 . 1 25 25 GLN HB3 H 1 1.935 0.001 . 2 . . . . A 25 GLN HB3 . 31276 1 180 . 1 . 1 25 25 GLN HG2 H 1 1.843 0.001 . 2 . . . . A 25 GLN HG2 . 31276 1 181 . 1 . 1 25 25 GLN HG3 H 1 1.016 0.001 . 2 . . . . A 25 GLN HG3 . 31276 1 182 . 1 . 1 25 25 GLN HE21 H 1 6.574 0.000 . 2 . . . . A 25 GLN HE21 . 31276 1 183 . 1 . 1 25 25 GLN HE22 H 1 7.375 0.001 . 2 . . . . A 25 GLN HE22 . 31276 1 184 . 1 . 1 26 26 GLN H H 1 8.217 0.002 . 1 . . . . A 26 GLN H . 31276 1 185 . 1 . 1 26 26 GLN HA H 1 4.035 0.003 . 1 . . . . A 26 GLN HA . 31276 1 186 . 1 . 1 26 26 GLN HB2 H 1 2.260 0.002 . 2 . . . . A 26 GLN HB2 . 31276 1 187 . 1 . 1 26 26 GLN HB3 H 1 2.099 0.007 . 2 . . . . A 26 GLN HB3 . 31276 1 188 . 1 . 1 26 26 GLN HG2 H 1 2.554 0.001 . 2 . . . . A 26 GLN HG2 . 31276 1 189 . 1 . 1 26 26 GLN HG3 H 1 2.450 0.000 . 2 . . . . A 26 GLN HG3 . 31276 1 190 . 1 . 1 26 26 GLN HE21 H 1 6.971 0.000 . 2 . . . . A 26 GLN HE21 . 31276 1 191 . 1 . 1 26 26 GLN HE22 H 1 7.469 0.000 . 2 . . . . A 26 GLN HE22 . 31276 1 192 . 1 . 1 27 27 ASN H H 1 7.927 0.000 . 1 . . . . A 27 ASN H . 31276 1 193 . 1 . 1 27 27 ASN HA H 1 4.516 0.002 . 1 . . . . A 27 ASN HA . 31276 1 194 . 1 . 1 27 27 ASN HB2 H 1 2.989 0.003 . 2 . . . . A 27 ASN HB2 . 31276 1 195 . 1 . 1 27 27 ASN HB3 H 1 2.989 0.003 . 2 . . . . A 27 ASN HB3 . 31276 1 196 . 1 . 1 27 27 ASN HD21 H 1 7.274 0.000 . 2 . . . . A 27 ASN HD21 . 31276 1 197 . 1 . 1 27 27 ASN HD22 H 1 7.861 0.000 . 2 . . . . A 27 ASN HD22 . 31276 1 198 . 1 . 1 28 28 LEU H H 1 8.384 0.000 . 1 . . . . A 28 LEU H . 31276 1 199 . 1 . 1 28 28 LEU HA H 1 4.287 0.002 . 1 . . . . A 28 LEU HA . 31276 1 200 . 1 . 1 28 28 LEU HB2 H 1 2.064 0.001 . 2 . . . . A 28 LEU HB2 . 31276 1 201 . 1 . 1 28 28 LEU HB3 H 1 1.692 0.000 . 2 . . . . A 28 LEU HB3 . 31276 1 202 . 1 . 1 28 28 LEU HG H 1 1.845 0.001 . 1 . . . . A 28 LEU HG . 31276 1 203 . 1 . 1 28 28 LEU HD11 H 1 0.907 0.002 . 2 . . . . A 28 LEU HD11 . 31276 1 204 . 1 . 1 28 28 LEU HD12 H 1 0.907 0.002 . 2 . . . . A 28 LEU HD12 . 31276 1 205 . 1 . 1 28 28 LEU HD13 H 1 0.907 0.002 . 2 . . . . A 28 LEU HD13 . 31276 1 206 . 1 . 1 28 28 LEU HD21 H 1 1.058 0.002 . 2 . . . . A 28 LEU HD21 . 31276 1 207 . 1 . 1 28 28 LEU HD22 H 1 1.058 0.002 . 2 . . . . A 28 LEU HD22 . 31276 1 208 . 1 . 1 28 28 LEU HD23 H 1 1.058 0.002 . 2 . . . . A 28 LEU HD23 . 31276 1 209 . 1 . 1 29 29 LYS H H 1 8.213 0.002 . 1 . . . . A 29 LYS H . 31276 1 210 . 1 . 1 29 29 LYS HA H 1 4.050 0.001 . 1 . . . . A 29 LYS HA . 31276 1 211 . 1 . 1 29 29 LYS HB2 H 1 2.032 0.000 . 2 . . . . A 29 LYS HB2 . 31276 1 212 . 1 . 1 29 29 LYS HB3 H 1 1.434 0.001 . 2 . . . . A 29 LYS HB3 . 31276 1 213 . 1 . 1 29 29 LYS HG2 H 1 1.953 0.000 . 2 . . . . A 29 LYS HG2 . 31276 1 214 . 1 . 1 29 29 LYS HG3 H 1 1.880 0.000 . 2 . . . . A 29 LYS HG3 . 31276 1 215 . 1 . 1 29 29 LYS HD2 H 1 1.787 0.000 . 2 . . . . A 29 LYS HD2 . 31276 1 216 . 1 . 1 29 29 LYS HD3 H 1 1.787 0.000 . 2 . . . . A 29 LYS HD3 . 31276 1 217 . 1 . 1 29 29 LYS HE2 H 1 2.915 0.000 . 2 . . . . A 29 LYS HE2 . 31276 1 218 . 1 . 1 29 29 LYS HE3 H 1 2.915 0.000 . 2 . . . . A 29 LYS HE3 . 31276 1 219 . 1 . 1 30 30 LYS H H 1 8.028 0.002 . 1 . . . . A 30 LYS H . 31276 1 220 . 1 . 1 30 30 LYS HA H 1 4.125 0.000 . 1 . . . . A 30 LYS HA . 31276 1 221 . 1 . 1 30 30 LYS HB2 H 1 2.028 0.002 . 2 . . . . A 30 LYS HB2 . 31276 1 222 . 1 . 1 30 30 LYS HB3 H 1 2.028 0.002 . 2 . . . . A 30 LYS HB3 . 31276 1 223 . 1 . 1 30 30 LYS HG2 H 1 1.569 0.000 . 2 . . . . A 30 LYS HG2 . 31276 1 224 . 1 . 1 30 30 LYS HG3 H 1 1.437 0.000 . 2 . . . . A 30 LYS HG3 . 31276 1 225 . 1 . 1 30 30 LYS HD2 H 1 1.716 0.000 . 2 . . . . A 30 LYS HD2 . 31276 1 226 . 1 . 1 30 30 LYS HD3 H 1 1.716 0.000 . 2 . . . . A 30 LYS HD3 . 31276 1 227 . 1 . 1 30 30 LYS HE2 H 1 2.915 0.002 . 2 . . . . A 30 LYS HE2 . 31276 1 228 . 1 . 1 30 30 LYS HE3 H 1 2.915 0.002 . 2 . . . . A 30 LYS HE3 . 31276 1 229 . 1 . 1 31 31 GLU H H 1 8.361 0.001 . 1 . . . . A 31 GLU H . 31276 1 230 . 1 . 1 31 31 GLU HA H 1 4.093 0.001 . 1 . . . . A 31 GLU HA . 31276 1 231 . 1 . 1 31 31 GLU HB2 H 1 2.186 0.002 . 2 . . . . A 31 GLU HB2 . 31276 1 232 . 1 . 1 31 31 GLU HG2 H 1 2.479 0.001 . 2 . . . . A 31 GLU HG2 . 31276 1 233 . 1 . 1 31 31 GLU HG3 H 1 2.479 0.001 . 2 . . . . A 31 GLU HG3 . 31276 1 234 . 1 . 1 32 32 LYS H H 1 7.860 0.002 . 1 . . . . A 32 LYS H . 31276 1 235 . 1 . 1 32 32 LYS HA H 1 4.351 0.001 . 1 . . . . A 32 LYS HA . 31276 1 236 . 1 . 1 32 32 LYS HB2 H 1 1.649 0.002 . 2 . . . . A 32 LYS HB2 . 31276 1 237 . 1 . 1 32 32 LYS HB3 H 1 1.649 0.002 . 2 . . . . A 32 LYS HB3 . 31276 1 238 . 1 . 1 32 32 LYS HG2 H 1 1.543 0.000 . 2 . . . . A 32 LYS HG2 . 31276 1 239 . 1 . 1 32 32 LYS HG3 H 1 1.082 0.000 . 2 . . . . A 32 LYS HG3 . 31276 1 240 . 1 . 1 32 32 LYS HD2 H 1 1.396 0.000 . 2 . . . . A 32 LYS HD2 . 31276 1 241 . 1 . 1 32 32 LYS HD3 H 1 1.396 0.000 . 2 . . . . A 32 LYS HD3 . 31276 1 242 . 1 . 1 32 32 LYS HE2 H 1 2.869 0.000 . 2 . . . . A 32 LYS HE2 . 31276 1 243 . 1 . 1 32 32 LYS HE3 H 1 2.869 0.000 . 2 . . . . A 32 LYS HE3 . 31276 1 244 . 1 . 1 33 33 GLY H H 1 7.811 0.003 . 1 . . . . A 33 GLY H . 31276 1 245 . 1 . 1 33 33 GLY HA2 H 1 3.857 0.000 . 2 . . . . A 33 GLY HA2 . 31276 1 246 . 1 . 1 34 34 LEU H H 1 7.948 0.001 . 1 . . . . A 34 LEU H . 31276 1 247 . 1 . 1 34 34 LEU HA H 1 4.350 0.001 . 1 . . . . A 34 LEU HA . 31276 1 248 . 1 . 1 34 34 LEU HB2 H 1 1.523 0.002 . 2 . . . . A 34 LEU HB2 . 31276 1 249 . 1 . 1 34 34 LEU HB3 H 1 1.381 0.002 . 2 . . . . A 34 LEU HB3 . 31276 1 250 . 1 . 1 34 34 LEU HG H 1 1.442 0.002 . 1 . . . . A 34 LEU HG . 31276 1 251 . 1 . 1 34 34 LEU HD11 H 1 0.765 0.002 . 2 . . . . A 34 LEU HD11 . 31276 1 252 . 1 . 1 34 34 LEU HD12 H 1 0.765 0.002 . 2 . . . . A 34 LEU HD12 . 31276 1 253 . 1 . 1 34 34 LEU HD13 H 1 0.765 0.002 . 2 . . . . A 34 LEU HD13 . 31276 1 254 . 1 . 1 34 34 LEU HD21 H 1 0.765 0.002 . 2 . . . . A 34 LEU HD21 . 31276 1 255 . 1 . 1 34 34 LEU HD22 H 1 0.765 0.002 . 2 . . . . A 34 LEU HD22 . 31276 1 256 . 1 . 1 34 34 LEU HD23 H 1 0.765 0.002 . 2 . . . . A 34 LEU HD23 . 31276 1 257 . 1 . 1 35 35 PHE H H 1 8.080 0.001 . 1 . . . . A 35 PHE H . 31276 1 258 . 1 . 1 35 35 PHE HA H 1 4.565 0.001 . 1 . . . . A 35 PHE HA . 31276 1 259 . 1 . 1 35 35 PHE HB2 H 1 3.191 0.002 . 2 . . . . A 35 PHE HB2 . 31276 1 260 . 1 . 1 35 35 PHE HB3 H 1 2.952 0.001 . 2 . . . . A 35 PHE HB3 . 31276 1 261 . 1 . 1 35 35 PHE HD1 H 1 7.258 0.001 . 3 . . . . A 35 PHE HD1 . 31276 1 262 . 1 . 1 35 35 PHE HD2 H 1 7.258 0.001 . 3 . . . . A 35 PHE HD2 . 31276 1 263 . 1 . 1 35 35 PHE HE1 H 1 7.369 0.002 . 3 . . . . A 35 PHE HE1 . 31276 1 264 . 1 . 1 35 35 PHE HE2 H 1 7.369 0.002 . 3 . . . . A 35 PHE HE2 . 31276 1 265 . 1 . 1 35 35 PHE HZ H 1 7.316 0.002 . 1 . . . . A 35 PHE HZ . 31276 1 266 . 1 . 1 36 36 NH2 HN1 H 1 7.130 0.000 . 2 . . . . A 36 NH2 HN1 . 31276 1 267 . 1 . 1 36 36 NH2 HN2 H 1 7.419 0.001 . 2 . . . . A 36 NH2 HN2 . 31276 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 31276 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 Volume Data Height ?-? 1.551 1.645 1.44e+08 ga 2814029 ?-? 1.607 10.527 4.25e+06 ga 167233 ?-? 2.082 10.528 3.16e+06 ga 144577 ?-? 2.373 10.528 5.30e+06 ga 255304 ?-? 7.257 10.527 1.14e+06 ga 52612 ?-? 10.528 7.564 2.56e+07 ga 1929719 ?-? 10.526 7.532 1.78e+07 ga 571448 ?-? 8.009 10.527 1.16e+06 ga 62346 ?-? 1.838 9.672 2.04e+06 ga 61933 ?-? 2.863 9.671 2.76e+06 ga 68402 ?-? 4.067 9.672 3.47e+06 ga 105241 ?-? 4.226 9.672 7.93e+06 ga 287202 ?-? 4.381 9.670 1.44e+06 ga 46137 ?-? 4.663 9.670 2.54e+06 ga 91957 ?-? 2.784 9.112 6.84e+06 ga 311242 ?-? 2.714 9.112 1.69e+07 ga 601840 ?-? 4.068 9.112 4.45e+06 ga 213938 ?-? 4.438 9.111 9.73e+06 ga 486851 ?-? 4.382 9.112 1.49e+07 ga 691213 ?-? 4.367 8.891 3.51e+07 ga 1905977 ?-? 4.664 9.112 2.15e+07 ga 1333568 ?-? 4.732 8.753 2.49e+07 ga 1464047 ?-? 4.666 8.627 1.49e+06 ga 68024 ?-? 4.516 8.753 3.21e+07 ga 2104899 ?-? 4.453 8.714 7.65e+06 ga 286487 ?-? 4.436 8.755 9.73e+05 ga 55721 ?-? 4.440 8.627 5.23e+06 ga 232919 ?-? 4.381 8.627 8.63e+06 ga 314225 ?-? 4.441 8.542 5.30e+06 ga 287457 ?-? 4.375 8.542 7.28e+06 ga 448352 ?-? 4.518 8.385 4.34e+06 ga 223931 ?-? 4.517 8.361 2.37e+06 ga 122035 ?-? 4.288 8.386 1.44e+07 ga 596006 ?-? 4.288 8.360 6.84e+06 ga 337588 ?-? 4.248 8.715 4.63e+06 ga 148333 ?-? 4.117 8.714 1.60e+07 ga 580744 ?-? 4.108 8.767 4.97e+06 ga 173321 ?-? 4.096 8.627 1.15e+07 ga 549762 ?-? 4.097 8.545 1.34e+06 ga 65006 ?-? 4.098 8.362 1.60e+07 ga 745522 ?-? 4.041 8.386 1.77e+06 ga 69492 ?-? 4.050 8.360 1.42e+06 ga 64860 ?-? 3.889 8.714 3.60e+07 ga 867584 ?-? 3.834 8.767 1.48e+07 ga 585670 ?-? 3.770 8.892 1.20e+07 ga 654181 ?-? 3.665 8.543 2.84e+07 ga 1372549 ?-? 3.650 8.385 2.80e+06 ga 111617 ?-? 3.361 8.385 3.58e+06 ga 157169 ?-? 3.268 8.767 2.63e+07 ga 901766 ?-? 3.211 8.754 1.59e+07 ga 715633 ?-? 3.081 8.715 2.95e+06 ga 72593 ?-? 2.987 8.767 2.92e+07 ga 1137476 ?-? 2.991 8.385 1.57e+07 ga 669898 ?-? 2.851 8.753 1.59e+06 ga 70217 ?-? 2.785 8.627 6.14e+06 ga 200357 ?-? 2.715 8.627 8.40e+06 ga 303160 ?-? 2.846 8.543 4.33e+07 ga 1892960 ?-? 2.676 8.543 6.76e+06 ga 270319 ?-? 2.374 8.892 4.12e+06 ga 200590 ?-? 2.398 8.627 5.94e+06 ga 203558 ?-? 2.353 8.714 4.38e+06 ga 126670 ?-? 2.331 8.627 4.43e+06 ga 142420 ?-? 2.269 8.361 2.52e+07 ga 720496 ?-? 2.181 8.361 1.25e+07 ga 450215 ?-? 2.479 8.362 6.78e+06 ga 253966 ?-? 2.065 8.385 3.16e+07 ga 1117171 ?-? 2.039 8.361 2.05e+07 ga 519189 ?-? 2.023 8.627 3.45e+07 ga 1256401 ?-? 1.838 8.543 2.06e+06 ga 106024 ?-? 1.937 8.543 1.42e+06 ga 65888 ?-? 1.849 8.385 1.51e+07 ga 602733 ?-? 1.729 8.891 2.90e+07 ga 1336499 ?-? 1.624 8.891 7.82e+06 ga 257846 ?-? 1.694 8.385 1.23e+07 ga 408928 ?-? 1.557 8.768 4.37e+06 ga 147135 ?-? 1.545 8.714 2.25e+06 ga 84013 ?-? 1.497 8.767 1.37e+07 ga 721167 ?-? 1.541 8.543 1.17e+06 ga 56829 ?-? 1.378 8.754 6.26e+06 ga 255396 ?-? 1.387 8.712 2.15e+06 ga 48842 ?-? 1.292 8.753 1.10e+07 ga 394103 ?-? 1.296 8.543 1.13e+07 ga 701479 ?-? 1.123 8.753 1.86e+07 ga 740834 ?-? 1.082 8.891 3.87e+06 ga 145978 ?-? 1.057 8.385 3.18e+06 ga 134434 ?-? 0.907 8.385 3.41e+06 ga 163464 ?-? 1.002 8.543 1.48e+06 ga 89763 ?-? 0.942 8.893 2.29e+06 ga 95140 ?-? 0.906 8.891 1.76e+06 ga 77228 ?-? 0.893 8.767 1.98e+06 ga 71173 ?-? 0.819 8.753 1.09e+07 ga 345300 ?-? 0.368 8.754 3.48e+06 ga 116122 ?-? 0.420 8.767 1.30e+06 ga 51342 ?-? 1.793 8.768 2.00e+06 ga 64614 ?-? 3.211 8.273 3.32e+06 ga 157285 ?-? 0.769 8.543 8.94e+05 ga 47084 ?-? -0.145 8.020 6.90e+06 ga 272627 ?-? 0.769 8.086 2.12e+06 ga 87901 ?-? 0.766 8.021 5.06e+06 ga 193569 ?-? 0.766 7.949 4.98e+06 ga 181468 ?-? 1.124 8.273 8.06e+06 ga 286334 ?-? 1.082 8.007 5.03e+06 ga 200464 ?-? 1.078 7.860 6.47e+06 ga 139472 ?-? 1.185 8.135 2.26e+06 ga 72060 ?-? 1.182 8.072 1.69e+06 ga 54791 ?-? 1.280 8.072 1.53e+06 ga 72297 ?-? 1.298 8.135 3.45e+06 ga 145557 ?-? 1.294 8.097 1.94e+06 ga 59997 ?-? 1.296 8.019 6.41e+06 ga 193377 ?-? 1.377 8.273 2.45e+06 ga 109958 ?-? 1.294 8.273 7.78e+06 ga 257714 ?-? 1.375 8.072 3.50e+07 ga 1567922 ?-? 1.391 8.136 2.37e+06 ga 85617 ?-? 1.439 8.214 5.76e+06 ga 207426 ?-? 1.437 8.361 1.57e+06 ga 56696 ?-? 1.551 8.360 1.88e+06 ga 62397 ?-? 1.490 8.273 2.37e+06 ga 72497 ?-? 1.540 8.135 1.86e+06 ga 95877 ?-? 1.498 8.071 1.91e+07 ga 825246 ?-? 1.542 8.074 6.44e+06 ga 133124 ?-? 1.549 8.022 3.83e+07 ga 878781 ?-? 1.442 8.029 4.11e+06 ga 131096 ?-? 1.521 7.948 8.45e+06 ga 194947 ?-? 1.445 7.950 1.16e+07 ga 276711 ?-? 1.379 7.949 2.04e+07 ga 535566 ?-? 1.461 7.843 3.92e+07 ga 1872619 ?-? 1.543 7.860 2.21e+07 ga 399646 ?-? 1.539 7.817 2.64e+06 ga 86594 ?-? 1.541 7.762 3.69e+07 ga 2054315 ?-? 1.393 7.762 2.24e+06 ga 60849 ?-? 1.497 7.672 3.60e+07 ga 1477491 ?-? 1.378 7.674 3.52e+06 ga 113489 ?-? 1.299 7.761 1.89e+06 ga 83762 ?-? 0.766 7.762 2.21e+06 ga 113450 ?-? 1.651 7.860 3.60e+07 ga 1029510 ?-? 1.652 7.815 6.66e+06 ga 205946 ?-? 1.651 7.951 4.30e+06 ga 112991 ?-? 1.619 8.009 3.23e+06 ga 98607 ?-? 1.693 8.213 7.24e+06 ga 232537 ?-? 1.730 8.007 1.44e+07 ga 719834 ?-? 1.789 8.073 1.94e+07 ga 600534 ?-? 1.788 8.215 4.13e+06 ga 120609 ?-? 1.879 8.214 1.36e+07 ga 387391 ?-? 1.951 8.215 2.66e+07 ga 795656 ?-? 1.935 8.136 4.58e+07 ga 1594850 ?-? 1.878 8.029 6.02e+06 ga 188821 ?-? 1.934 7.762 1.25e+07 ga 518043 ?-? 2.037 8.212 2.18e+07 ga 971122 ?-? 2.084 8.219 4.29e+07 ga 1223542 ?-? 2.024 8.098 1.76e+07 ga 658172 ?-? 2.060 8.073 7.43e+06 ga 255883 ?-? 2.029 8.029 5.04e+07 ga 1300087 ?-? 2.091 7.928 1.07e+07 ga 340081 ?-? 2.179 7.859 8.38e+06 ga 219819 ?-? 2.260 8.220 2.39e+07 ga 892582 ?-? 2.265 7.860 8.52e+06 ga 189638 ?-? 2.259 7.928 1.35e+07 ga 455613 ?-? 2.354 8.019 2.79e+07 ga 705718 ?-? 2.556 8.220 1.32e+07 ga 459115 ?-? 2.453 8.220 9.04e+06 ga 297693 ?-? 2.676 8.099 1.04e+07 ga 332865 ?-? 2.953 8.081 1.14e+07 ga 375554 ?-? 2.863 8.099 2.75e+07 ga 754968 ?-? 2.846 8.135 9.07e+06 ga 388290 ?-? 2.987 8.217 2.52e+06 ga 63245 ?-? 3.081 8.020 1.02e+07 ga 306802 ?-? 2.991 7.928 2.82e+07 ga 1305492 ?-? 2.992 7.862 1.33e+07 ga 663311 ?-? 2.989 7.842 6.21e+06 ga 315186 ?-? 3.267 7.842 1.42e+07 ga 593510 ?-? 3.212 7.842 2.96e+06 ga 109718 ?-? 3.232 8.007 2.00e+07 ga 950039 ?-? 3.190 8.081 7.21e+06 ga 228666 ?-? 3.361 8.218 5.04e+06 ga 231611 ?-? 3.557 8.020 4.04e+06 ga 135650 ?-? 3.492 8.008 9.42e+06 ga 406327 ?-? 3.649 7.928 7.31e+06 ga 369486 ?-? 3.650 7.862 1.96e+06 ga 105761 ?-? 3.665 8.135 2.51e+07 ga 1132882 ?-? 3.665 8.101 3.12e+06 ga 101214 ?-? 3.652 8.220 1.87e+06 ga 65454 ?-? 3.795 8.273 1.06e+07 ga 543502 ?-? 3.771 8.220 3.17e+06 ga 140615 ?-? 3.757 8.273 1.07e+07 ga 524557 ?-? 3.773 8.007 4.20e+06 ga 203521 ?-? 4.079 8.274 1.32e+07 ga 656289 ?-? 4.042 8.217 2.97e+07 ga 1036440 ?-? 4.126 8.029 1.71e+07 ga 775092 ?-? 4.123 8.078 2.42e+06 ga 119888 ?-? 4.099 8.135 5.02e+06 ga 216722 ?-? 4.097 8.098 8.61e+06 ga 299633 ?-? 4.049 8.029 6.97e+06 ga 246117 ?-? 4.127 7.949 3.33e+06 ga 120470 ?-? 4.052 7.951 2.95e+06 ga 93759 ?-? 4.036 7.928 4.98e+06 ga 208003 ?-? 3.967 7.949 9.58e+06 ga 225205 ?-? 3.857 7.949 9.51e+06 ga 277354 ?-? 3.857 7.815 2.49e+07 ga 997750 ?-? 3.834 7.841 7.14e+06 ga 183096 ?-? 3.987 7.843 1.33e+07 ga 679551 ?-? 3.965 7.815 2.20e+07 ga 481431 ?-? 4.083 7.844 1.09e+07 ga 336473 ?-? 4.044 7.861 2.97e+06 ga 103311 ?-? 4.054 7.815 1.72e+06 ga 67657 ?-? 4.117 7.815 6.37e+06 ga 156591 ?-? 4.114 7.761 1.35e+07 ga 700517 ?-? 4.110 7.670 1.59e+07 ga 656427 ?-? 3.792 7.672 7.22e+06 ga 224696 ?-? 3.753 7.672 5.40e+06 ga 198734 ?-? 3.772 7.605 6.27e+06 ga 301542 ?-? 3.649 7.606 3.71e+06 ga 157661 ?-? 3.888 7.493 7.92e+06 ga 215872 ?-? 4.249 8.020 1.26e+07 ga 440742 ?-? 4.289 8.213 4.58e+06 ga 200915 ?-? 4.396 8.220 5.15e+06 ga 254993 ?-? 4.381 8.135 1.70e+06 ga 71001 ?-? 4.451 8.136 1.72e+07 ga 647316 ?-? 4.445 8.101 2.62e+06 ga 87872 ?-? 4.376 8.098 1.70e+07 ga 734577 ?-? 4.351 8.081 1.29e+07 ga 636502 ?-? 4.517 8.273 2.40e+06 ga 111812 ?-? 4.515 8.215 2.30e+06 ga 90400 ?-? 4.515 8.136 1.52e+06 ga 67369 ?-? 4.564 8.079 9.44e+06 ga 325119 ?-? 4.517 8.072 1.28e+07 ga 585674 ?-? 4.517 8.029 6.46e+06 ga 295517 ?-? 4.450 8.021 5.00e+06 ga 181372 ?-? 4.398 8.007 1.42e+07 ga 865852 ?-? 4.395 7.928 2.54e+06 ga 101280 ?-? 4.352 7.946 1.06e+07 ga 579784 ?-? 4.519 7.928 1.49e+07 ga 728213 ?-? 4.518 7.862 1.99e+06 ga 111505 ?-? 4.352 7.856 1.14e+07 ga 556857 ?-? 4.351 7.815 7.45e+06 ga 283853 ?-? 4.289 7.860 3.22e+06 ga 82884 ?-? 4.454 7.762 4.56e+06 ga 199702 ?-? 4.376 7.762 5.79e+06 ga 265388 ?-? 4.516 7.672 1.33e+06 ga 58707 ?-? 4.396 7.605 1.49e+06 ga 50376 ?-? 4.395 7.564 3.61e+06 ga 180382 ?-? 2.911 8.216 1.31e+06 ga 46370 ?-? 2.329 8.100 1.24e+06 ga 39429 ?-? 2.398 8.100 1.57e+06 ga 51496 ?-? 1.950 8.028 2.48e+06 ga 116339 ?-? 0.948 8.008 9.24e+05 ga 47300 ?-? 0.911 8.009 1.06e+06 ga 55730 ?-? 0.951 8.221 1.58e+06 ga 59543 ?-? 0.909 8.215 2.01e+06 ga 66589 ?-? -0.145 7.299 5.45e+06 ga 191197 ?-? 0.419 7.606 2.19e+06 ga 87658 ?-? 0.352 7.606 5.38e+06 ga 166641 ?-? 0.356 7.379 2.01e+06 ga 70149 ?-? 0.419 7.384 6.27e+06 ga 256225 ?-? 0.362 7.118 5.08e+06 ga 121472 ?-? 0.367 7.167 2.55e+06 ga 64807 ?-? 0.354 7.254 1.61e+06 ga 48923 ?-? 0.417 6.985 1.36e+06 ga 47270 ?-? 0.419 6.928 5.30e+06 ga 206123 ?-? 0.419 6.868 1.13e+07 ga 478304 ?-? 0.816 7.605 3.68e+06 ga 120794 ?-? 0.722 7.385 5.88e+06 ga 208525 ?-? 0.816 7.383 1.21e+07 ga 357313 ?-? 0.766 7.299 2.53e+07 ga 971116 ?-? 0.769 7.262 1.72e+06 ga 94677 ?-? 0.818 7.162 3.44e+06 ga 87838 ?-? 0.818 7.118 4.30e+06 ga 101690 ?-? 1.017 7.606 1.02e+07 ga 287870 ?-? 1.084 7.564 1.19e+07 ga 499573 ?-? 0.947 7.470 1.91e+06 ga 90886 ?-? 0.910 7.470 1.48e+06 ga 67473 ?-? 0.898 7.494 1.05e+06 ga 63815 ?-? 0.910 7.376 3.13e+06 ga 115449 ?-? 1.016 7.376 1.41e+07 ga 345047 ?-? 1.120 7.119 2.44e+06 ga 55058 ?-? 1.296 7.165 2.36e+07 ga 887728 ?-? 1.296 7.122 3.37e+06 ga 96865 ?-? 1.297 7.299 9.04e+06 ga 336833 ?-? 1.266 7.381 1.91e+06 ga 55165 ?-? 1.265 7.494 1.33e+07 ga 378093 ?-? 1.182 7.494 5.92e+06 ga 163652 ?-? 1.262 7.605 8.12e+06 ga 295637 ?-? 1.387 7.494 4.10e+06 ga 124410 ?-? 1.409 7.258 3.56e+06 ga 77242 ?-? 1.461 7.150 1.03e+07 ga 379182 ?-? 1.395 7.107 2.82e+06 ga 60827 ?-? 1.545 7.299 4.37e+07 ga 1373178 ?-? 1.548 7.167 2.34e+06 ga 53157 ?-? 1.605 7.151 2.39e+06 ga 45141 ?-? 1.608 7.384 3.20e+07 ga 945032 ?-? 1.553 7.494 5.14e+06 ga 149897 ?-? 1.495 7.494 1.90e+06 ga 62895 ?-? 1.609 7.606 5.01e+06 ga 132685 ?-? 1.610 7.529 2.08e+06 ga 73620 ?-? 1.606 7.564 2.22e+06 ga 92423 ?-? 1.462 7.379 4.12e+06 ga 121071 ?-? 0.766 6.840 7.04e+06 ga 281836 ?-? 0.907 6.978 4.47e+06 ga 178958 ?-? 0.906 6.929 1.31e+07 ga 531278 ?-? 0.903 6.870 1.46e+07 ga 567598 ?-? 0.765 6.625 7.43e+06 ga 276670 ?-? 0.815 6.680 2.53e+06 ga 55086 ?-? 1.014 6.575 3.56e+06 ga 146837 ?-? 0.913 6.575 3.19e+06 ga 127306 ?-? 0.909 6.625 1.57e+06 ga 51856 ?-? 1.005 6.624 1.27e+06 ga 62361 ?-? 1.070 6.624 6.71e+06 ga 125689 ?-? 1.057 6.930 5.47e+06 ga 182161 ?-? 1.055 6.869 5.50e+06 ga 219908 ?-? 1.052 6.984 2.18e+06 ga 64373 ?-? 1.013 6.985 2.42e+06 ga 86308 ?-? 1.012 6.930 6.33e+06 ga 173358 ?-? 1.009 6.869 4.97e+06 ga 159714 ?-? 1.004 7.164 3.27e+06 ga 101352 ?-? 0.951 6.575 9.39e+05 ga 58012 ?-? 0.366 6.685 3.05e+06 ga 78483 ?-? 1.297 6.835 1.82e+06 ga 75582 ?-? 1.259 6.927 2.26e+06 ga 53708 ?-? 1.259 6.868 9.79e+06 ga 193827 ?-? 1.294 6.682 6.76e+06 ga 194043 ?-? 1.296 6.623 1.47e+07 ga 533262 ?-? 1.462 6.576 2.51e+06 ga 100161 ?-? 1.436 6.625 5.38e+06 ga 123425 ?-? 1.393 6.683 1.32e+06 ga 43590 ?-? 1.554 6.683 5.84e+06 ga 134144 ?-? 1.544 6.624 6.70e+06 ga 164314 ?-? 1.612 6.574 2.48e+06 ga 85757 ?-? 1.692 6.623 1.18e+07 ga 261113 ?-? 1.651 6.624 5.94e+06 ga 244408 ?-? 1.651 6.840 3.57e+06 ga 109510 ?-? 1.692 6.870 3.59e+06 ga 141457 ?-? 1.692 6.930 1.11e+07 ga 318621 ?-? 1.693 6.983 4.45e+06 ga 121082 ?-? 1.435 6.986 5.26e+06 ga 115930 ?-? 1.451 6.928 3.67e+06 ga 96467 ?-? 1.402 6.931 3.79e+06 ga 85058 ?-? 1.458 6.869 4.30e+06 ga 169108 ?-? 1.438 6.839 1.22e+07 ga 258358 ?-? 1.394 6.868 1.22e+07 ga 276301 ?-? 1.554 6.868 5.11e+06 ga 114519 ?-? 1.528 6.839 3.04e+06 ga 75232 ?-? 2.021 7.861 2.59e+06 ga 60642 ?-? 2.088 7.605 2.37e+07 ga 593488 ?-? 1.935 7.606 1.04e+07 ga 321442 ?-? 1.842 7.605 2.73e+07 ga 772248 ?-? 2.079 7.529 1.61e+06 ga 51491 ?-? 2.063 7.494 3.69e+06 ga 139187 ?-? 2.086 7.566 1.88e+06 ga 80027 ?-? 2.084 7.375 3.01e+06 ga 107540 ?-? 1.929 7.375 4.15e+06 ga 124495 ?-? 1.934 7.494 2.95e+06 ga 96088 ?-? 1.789 7.493 3.88e+06 ga 139246 ?-? 1.840 7.375 1.63e+07 ga 648058 ?-? 1.801 7.384 2.77e+07 ga 860455 ?-? 1.724 7.378 1.82e+06 ga 56945 ?-? 1.730 7.563 1.71e+06 ga 78182 ?-? 1.839 7.164 1.88e+06 ga 46538 ?-? 1.795 7.154 2.26e+06 ga 77036 ?-? 1.935 7.164 5.65e+06 ga 148257 ?-? 1.387 6.839 3.72e+05 ga 88290 ?-? 1.381 6.622 1.86e+06 ga 54986 ?-? 1.946 6.986 2.08e+07 ga 535949 ?-? 1.943 6.931 2.27e+07 ga 531700 ?-? 1.941 6.871 5.65e+06 ga 199422 ?-? 1.852 6.985 4.50e+06 ga 90822 ?-? 1.849 6.931 6.80e+06 ga 160756 ?-? 1.842 6.870 3.78e+06 ga 106211 ?-? 1.791 6.870 3.33e+06 ga 128363 ?-? 1.786 6.985 4.73e+06 ga 117478 ?-? 1.787 6.930 4.57e+06 ga 128264 ?-? 1.950 6.839 2.66e+06 ga 78439 ?-? 2.065 6.985 8.31e+06 ga 261636 ?-? 2.065 6.930 1.91e+07 ga 468090 ?-? 2.062 6.870 4.43e+06 ga 233713 ?-? 2.062 6.625 2.48e+06 ga 108201 ?-? 1.951 6.624 2.65e+06 ga 58270 ?-? 1.849 6.624 2.00e+06 ga 48457 ?-? 1.843 6.575 7.60e+06 ga 244889 ?-? 1.933 6.576 1.47e+06 ga 53083 ?-? 2.094 6.576 1.50e+06 ga 45387 ?-? 1.787 6.841 1.22e+06 ga 43700 ?-? 1.884 6.842 1.04e+06 ga 44541 ?-? -0.146 6.839 3.51e+06 ga 143906 ?-? -0.145 6.624 5.81e+06 ga 225663 ?-? -0.145 6.264 7.17e+06 ga 251381 ?-? 0.351 6.061 1.74e+07 ga 450207 ?-? 0.627 6.062 2.37e+06 ga 67241 ?-? 0.817 6.059 2.79e+06 ga 73125 ?-? 0.765 6.266 3.50e+06 ga 141027 ?-? 0.906 6.268 4.92e+06 ga 178582 ?-? 1.060 6.267 8.64e+06 ga 273320 ?-? 1.083 6.060 1.04e+07 ga 277806 ?-? 1.261 6.061 1.76e+07 ga 430511 ?-? 1.295 6.265 2.90e+07 ga 1118984 ?-? 1.547 6.267 9.60e+06 ga 346693 ?-? 1.391 6.262 1.59e+06 ga 40995 ?-? 1.607 6.060 6.20e+06 ga 120016 ?-? 1.694 6.264 1.02e+07 ga 282237 ?-? 1.843 6.267 2.85e+06 ga 91296 ?-? 1.839 6.063 1.77e+06 ga 45705 ?-? 2.061 6.268 2.45e+06 ga 82550 ?-? 2.074 6.062 2.61e+06 ga 64029 ?-? 2.372 6.061 1.89e+06 ga 58494 ?-? 2.354 6.265 2.55e+07 ga 717863 ?-? 2.358 6.870 3.36e+06 ga 69743 ?-? 2.353 6.682 6.67e+06 ga 161748 ?-? 2.353 6.625 1.87e+06 ga 47765 ?-? 2.354 7.165 2.22e+06 ga 66353 ?-? 2.451 6.973 1.46e+06 ga 49959 ?-? 2.452 7.469 3.50e+06 ga 136056 ?-? 2.374 7.564 7.43e+06 ga 402936 ?-? 2.354 7.495 8.40e+06 ga 258255 ?-? 2.555 7.469 2.32e+06 ga 100383 ?-? 2.660 7.496 7.78e+06 ga 292324 ?-? 2.661 7.385 3.11e+06 ga 108668 ?-? 2.658 7.151 3.15e+07 ga 805566 ?-? 2.660 6.841 3.20e+06 ga 145364 ?-? 1.651 6.262 2.15e+06 ga 104937 ?-? 2.556 6.973 9.81e+05 ga 40931 ?-? 2.986 7.669 1.59e+06 ga 51513 ?-? 2.875 7.495 3.03e+06 ga 111869 ?-? 2.876 7.386 2.18e+06 ga 72084 ?-? 3.081 7.493 5.62e+06 ga 189412 ?-? 2.987 7.376 5.95e+06 ga 141450 ?-? 2.990 7.275 4.67e+06 ga 230439 ?-? 2.952 7.260 8.67e+06 ga 237833 ?-? 2.981 7.166 2.22e+06 ga 49424 ?-? 2.991 7.110 1.84e+06 ga 49057 ?-? 2.827 7.253 2.33e+06 ga 75083 ?-? 2.748 7.527 1.66e+06 ga 53476 ?-? 2.825 7.529 1.59e+06 ga 46665 ?-? 2.849 7.120 1.28e+07 ga 335080 ?-? 2.844 7.164 3.79e+07 ga 1072523 ?-? 2.749 7.119 9.14e+06 ga 234452 ?-? 2.740 7.162 1.94e+06 ga 48097 ?-? 2.755 7.258 1.18e+06 ga 43363 ?-? 2.912 6.985 4.90e+06 ga 158711 ?-? 2.912 6.930 6.31e+06 ga 204312 ?-? 2.914 6.870 2.48e+06 ga 110268 ?-? 2.872 6.840 2.31e+06 ga 72203 ?-? 2.987 6.927 6.42e+06 ga 232750 ?-? 2.987 6.868 3.18e+07 ga 1028519 ?-? 3.081 6.929 2.74e+06 ga 95658 ?-? 3.080 6.869 5.56e+06 ga 178345 ?-? 3.087 7.383 2.16e+06 ga 56284 ?-? 3.232 7.564 1.61e+07 ga 765986 ?-? 3.362 7.606 1.02e+07 ga 477401 ?-? 3.235 7.377 6.70e+06 ga 191726 ?-? 3.211 7.166 3.67e+06 ga 125519 ?-? 3.191 7.260 7.82e+06 ga 257600 ?-? 3.267 6.927 5.94e+06 ga 198501 ?-? 3.268 6.868 2.90e+07 ga 877156 ?-? 3.267 6.683 1.33e+07 ga 252614 ?-? 3.212 6.682 1.57e+07 ga 560845 ?-? 3.363 6.986 1.02e+07 ga 321792 ?-? 3.363 6.931 1.11e+07 ga 387535 ?-? 3.361 6.870 4.21e+06 ga 181639 ?-? 3.083 6.626 1.94e+06 ga 49006 ?-? 3.081 6.682 4.12e+06 ga 97323 ?-? 2.986 6.683 1.77e+07 ga 569419 ?-? 2.847 6.680 4.58e+06 ga 133509 ?-? 3.664 6.682 2.75e+06 ga 81949 ?-? 3.770 6.575 2.78e+06 ga 129547 ?-? 3.828 6.683 1.94e+06 ga 51038 ?-? 3.835 6.927 3.44e+06 ga 108522 ?-? 3.833 6.868 1.32e+07 ga 481358 ?-? 3.833 7.153 2.77e+06 ga 77851 ?-? 3.665 7.165 2.60e+07 ga 842358 ?-? 3.651 7.110 4.68e+06 ga 138871 ?-? 3.491 7.377 1.86e+07 ga 530106 ?-? 3.560 7.299 1.23e+07 ga 515998 ?-? 3.655 7.275 1.50e+06 ga 56159 ?-? 3.651 7.376 1.21e+07 ga 456414 ?-? 3.832 7.385 4.44e+06 ga 151273 ?-? 3.774 7.376 5.31e+06 ga 198326 ?-? 3.988 7.377 9.68e+06 ga 428065 ?-? 3.987 7.150 5.44e+06 ga 166595 ?-? 4.111 7.495 7.95e+06 ga 322701 ?-? 4.126 7.263 1.11e+06 ga 54792 ?-? 4.113 7.300 4.72e+06 ga 164283 ?-? 4.038 7.261 9.28e+05 ga 41916 ?-? 4.108 7.150 7.66e+06 ga 182436 ?-? 4.044 6.929 1.99e+06 ga 52316 ?-? 3.984 6.928 1.96e+06 ga 61296 ?-? 4.101 6.840 1.84e+06 ga 98242 ?-? 4.054 6.839 9.95e+06 ga 383765 ?-? 3.988 6.869 8.70e+06 ga 229992 ?-? 4.044 6.978 1.32e+06 ga 44772 ?-? 4.053 6.624 1.42e+07 ga 458303 ?-? 3.987 6.575 1.10e+07 ga 576116 ?-? 3.217 6.869 6.22e+06 ga 120397 ?-? 4.246 7.494 1.28e+06 ga 47881 ?-? 4.453 7.494 1.74e+07 ga 722199 ?-? 4.327 7.386 1.28e+07 ga 416875 ?-? 4.396 7.371 2.69e+06 ga 120395 ?-? 4.453 7.297 2.35e+06 ga 66161 ?-? 4.562 7.419 3.69e+06 ga 178480 ?-? 4.565 7.259 6.73e+06 ga 207571 ?-? 4.346 7.261 1.73e+06 ga 51378 ?-? 4.515 7.163 8.55e+06 ga 256691 ?-? 4.451 7.165 1.39e+07 ga 490560 ?-? 4.441 7.122 2.74e+06 ga 101970 ?-? 4.563 7.131 1.83e+06 ga 67737 ?-? 4.678 7.385 5.61e+06 ga 227335 ?-? 4.680 7.149 1.44e+07 ga 488494 ?-? 4.781 7.493 1.24e+07 ga 598524 ?-? 4.731 7.672 4.34e+06 ga 175432 ?-? 4.732 8.273 1.37e+07 ga 646750 ?-? 4.782 8.072 3.43e+07 ga 1718335 ?-? 4.725 8.071 2.56e+06 ga 98417 ?-? 4.454 6.681 2.50e+06 ga 75313 ?-? 4.514 6.683 2.45e+06 ga 92025 ?-? 4.255 6.624 2.05e+06 ga 47586 ?-? 4.249 6.266 2.79e+07 ga 814672 ?-? 4.397 6.061 4.33e+06 ga 144682 ?-? 3.652 6.060 9.99e+06 ga 346007 ?-? 3.772 6.059 2.82e+06 ga 62276 ?-? 3.490 6.060 1.80e+06 ga 58444 ?-? 3.232 6.059 2.72e+06 ga 58696 ?-? 3.086 6.059 1.65e+06 ga 44652 ?-? 3.083 6.267 2.04e+07 ga 707598 ?-? 2.852 6.264 2.43e+06 ga 59853 ?-? 2.909 6.266 1.29e+06 ga 44639 ?-? 3.267 5.664 1.07e+07 ga 303020 ?-? 3.212 5.663 8.39e+06 ga 232637 ?-? 2.986 5.663 1.04e+07 ga 278607 ?-? 5.664 7.168 4.21e+06 ga 186945 ?-? 5.664 6.869 1.05e+07 ga 417688 ?-? 5.662 6.928 2.97e+06 ga 148296 ?-? 5.663 6.681 5.80e+07 ga 2287295 ?-? 5.660 6.630 2.92e+06 ga 103399 ?-? 6.060 7.605 2.38e+07 ga 1268223 ?-? 6.061 7.565 3.06e+06 ga 188447 ?-? 6.061 7.377 3.25e+06 ga 88507 ?-? 6.266 8.020 1.13e+07 ga 477158 ?-? 6.059 8.219 2.00e+06 ga 107013 ?-? 6.060 8.008 1.07e+07 ga 670711 ?-? 6.626 8.023 9.68e+05 ga 51391 ?-? 6.623 8.216 1.27e+06 ga 83373 ?-? 6.681 8.763 4.67e+06 ga 156147 ?-? 6.265 8.715 1.11e+06 ga 50956 ?-? 6.057 8.891 1.00e+06 ga 43557 ?-? 5.664 8.767 1.49e+06 ga 73752 ?-? 5.660 6.264 3.34e+06 ga 101677 ?-? 6.267 6.625 7.39e+07 ga 3335705 ?-? 6.264 6.680 6.90e+06 ga 178103 ?-? 6.261 6.930 3.82e+06 ga 181207 ?-? 6.264 6.835 7.23e+06 ga 276692 ?-? 6.260 6.870 1.78e+06 ga 137018 ?-? 6.259 6.984 8.50e+05 ga 54726 ?-? 6.263 7.165 4.00e+06 ga 154432 ?-? 6.261 7.296 1.15e+06 ga 51490 ?-? 6.576 7.375 1.42e+08 ga 7754722 ?-? 6.625 6.835 8.04e+07 ga 3969339 ?-? 6.684 6.871 1.07e+07 ga 273167 ?-? 6.869 6.928 2.08e+08 ga 9211426 ?-? 6.931 6.983 2.46e+08 ga 7353823 ?-? 6.683 7.168 6.30e+07 ga 2711684 ?-? 6.841 7.495 1.93e+08 ga 10186643 ?-? 6.870 7.843 4.42e+06 ga 247229 ?-? 6.973 7.469 1.25e+08 ga 7718664 ?-? 7.108 7.249 5.86e+07 ga 1496098 ?-? 7.108 7.374 4.72e+07 ga 3004538 ?-? 7.151 7.387 2.25e+07 ga 1017187 ?-? 7.132 7.419 7.88e+07 ga 4594142 ?-? 7.262 7.365 1.67e+08 ga 9763324 ?-? 7.310 7.363 1.08e+08 ga 6043737 ?-? 7.299 7.762 2.20e+07 ga 880843 ?-? 7.276 7.861 1.32e+08 ga 7847348 ?-? 7.152 7.843 1.44e+07 ga 695840 ?-? 7.108 7.861 4.93e+06 ga 211771 ?-? 7.377 7.861 3.86e+06 ga 219175 ?-? 7.300 8.020 2.82e+07 ga 837275 ?-? 7.166 8.136 9.39e+06 ga 317551 ?-? 7.422 8.080 2.86e+06 ga 113600 ?-? 7.565 8.007 1.71e+07 ga 925274 ?-? 7.498 8.017 1.76e+06 ga 80719 ?-? 7.488 8.073 1.56e+06 ga 52501 ?-? 7.606 7.933 2.15e+06 ga 124782 ?-? 7.605 8.219 1.32e+07 ga 696546 ?-? 7.671 8.274 1.43e+07 ga 603639 ?-? 7.672 8.072 2.91e+06 ga 92845 ?-? 7.757 8.021 1.54e+06 ga 67141 ?-? 7.670 7.844 2.23e+06 ga 102219 ?-? 7.818 7.950 1.88e+07 ga 473849 ?-? 7.764 8.136 1.50e+07 ga 652010 ?-? 7.926 8.220 1.70e+07 ga 701982 ?-? 7.955 8.082 9.80e+06 ga 323760 ?-? 8.030 8.215 1.41e+07 ga 732051 ?-? 8.032 8.362 1.75e+07 ga 753261 ?-? 7.927 8.385 1.53e+07 ga 667936 ?-? 7.862 8.362 1.61e+07 ga 745012 ?-? 7.764 8.543 1.14e+06 ga 67239 ?-? 8.099 8.628 1.70e+07 ga 627486 ?-? 8.544 8.135 1.53e+07 ga 571425 ?-? 8.542 8.099 2.37e+07 ga 814654 ?-? 8.022 8.714 1.84e+07 ga 638657 ?-? 8.214 8.386 1.50e+07 ga 724076 ?-? 8.273 8.753 9.68e+06 ga 446839 ?-? 8.008 8.892 7.33e+06 ga 329124 ?-? 7.843 8.767 1.45e+07 ga 619902 ?-? 7.672 8.767 1.81e+07 ga 918738 ?-? 7.495 8.714 1.76e+07 ga 649466 ?-? 7.303 8.716 2.16e+06 ga 96256 ?-? 7.164 8.755 4.88e+06 ga 176859 ?-? 7.166 8.543 4.10e+06 ga 200391 ?-? 6.869 8.768 3.71e+06 ga 195490 ?-? 7.376 8.892 8.74e+05 ga 53212 ?-? 7.561 8.892 9.39e+05 ga 50352 ?-? 7.760 8.095 3.21e+06 ga 97045 ?-? 8.628 9.112 9.13e+06 ga 414437 ?-? 7.263 8.080 1.20e+06 ga 83265 ?-? 6.987 8.214 2.87e+06 ga 125259 ?-? 6.931 8.214 1.98e+06 ga 93423 ?-? 6.930 8.386 1.28e+06 ga 58394 ?-? 4.781 0.891 1.99e+06 ga 73983 ?-? 4.784 1.182 2.04e+06 ga 66818 ?-? 4.784 1.254 3.10e+06 ga 100789 ?-? 4.732 1.290 9.08e+05 ga 57558 ?-? 4.778 1.378 1.28e+07 ga 327080 ?-? 4.732 1.377 4.09e+07 ga 1638314 ?-? 4.678 1.462 2.58e+06 ga 81314 ?-? 4.781 1.497 4.42e+06 ga 126448 ?-? 4.725 1.498 1.38e+06 ga 58004 ?-? 4.781 1.557 1.95e+06 ga 65464 ?-? 4.781 1.789 1.28e+07 ga 423021 ?-? 4.666 2.716 1.58e+06 ga 48114 ?-? 4.731 3.792 1.69e+06 ga 50540 ?-? 4.731 4.516 5.17e+06 ga 158330 ?-? 4.663 4.382 1.09e+07 ga 1 ?-? 4.666 4.066 2.24e+07 ga 1 ?-? 4.677 2.871 1.93e+07 ga 1 ?-? 4.679 2.667 1.38e+07 ga 1 ?-? 4.780 2.063 2.07e+07 ga 1 ?-? 4.515 1.626 1.92e+06 ga 61047 ?-? 4.518 1.717 2.51e+06 ga 68865 ?-? 4.371 1.729 4.41e+06 ga 82624 ?-? 4.457 1.628 1.86e+06 ga 49780 ?-? -0.146 4.233 1.27e+06 ga 87658 ?-? -0.147 4.253 2.83e+06 ga 91090 ?-? -0.147 3.560 1.83e+07 ga 671530 ?-? -0.146 2.891 2.54e+06 ga 67129 ?-? -0.148 2.863 1.79e+06 ga 68339 ?-? -0.146 1.552 2.03e+07 ga 635977 ?-? -0.148 1.650 1.15e+07 ga 405749 ?-? -0.150 1.401 3.40e+06 ga 107512 ?-? -0.147 1.296 6.88e+06 ga 378407 ?-? -0.148 1.078 5.40e+06 ga 150829 ?-? -0.152 1.003 2.30e+06 ga 68813 ?-? -0.145 0.767 6.43e+07 ga 2662963 ?-? 0.422 4.326 1.74e+06 ga 46055 ?-? 0.814 4.328 9.92e+06 ga 189828 ?-? 0.767 4.353 7.46e+06 ga 258750 ?-? 0.908 4.282 2.67e+06 ga 90298 ?-? 1.056 4.285 1.29e+07 ga 426806 ?-? 1.007 4.228 1.08e+07 ga 424227 ?-? 1.183 4.452 1.99e+06 ga 50770 ?-? 1.184 4.108 2.21e+06 ga 55291 ?-? 1.377 4.516 2.84e+06 ga 111399 ?-? 1.443 4.353 3.07e+06 ga 61798 ?-? 1.387 4.357 6.85e+06 ga 190710 ?-? 1.531 4.356 2.03e+07 ga 404962 ?-? 1.609 4.329 7.68e+06 ga 161807 ?-? 1.652 4.350 1.52e+07 ga 379989 ?-? 1.601 4.368 1.45e+06 ga 50403 ?-? 1.692 4.282 1.12e+07 ga 237247 ?-? 1.800 4.329 2.65e+06 ga 76071 ?-? 1.935 4.444 8.50e+06 ga 221241 ?-? 1.838 4.223 1.71e+07 ga 701238 ?-? 1.795 4.226 2.61e+06 ga 127673 ?-? 2.088 4.396 2.06e+06 ga 64229 ?-? 2.081 4.366 2.06e+06 ga 62787 ?-? 2.260 4.397 3.97e+06 ga 120474 ?-? 2.265 4.285 6.14e+06 ga 115483 ?-? 2.181 4.284 4.33e+06 ga 101679 ?-? 2.374 4.371 1.13e+07 ga 330553 ?-? 2.356 4.255 7.50e+06 ga 226230 ?-? 2.865 4.375 7.09e+06 ga 248714 ?-? 2.985 4.515 4.00e+06 ga 134090 ?-? 2.955 4.561 1.59e+06 ga 84789 ?-? 3.232 4.394 1.17e+07 ga 374219 ?-? 3.493 4.396 1.08e+07 ga 422433 ?-? 4.068 4.383 3.76e+07 ga 1118807 ?-? 3.797 4.070 1.52e+07 ga 684990 ?-? 3.756 4.078 2.68e+07 ga 1256722 ?-? 3.862 3.960 1.54e+08 ga 4684090 ?-? 3.890 4.114 1.46e+08 ga 1 ?-? 3.798 4.327 2.44e+07 ga 1 ?-? 3.664 4.437 4.04e+06 ga 1 ?-? 3.087 4.327 1.45e+07 ga 1 ?-? 3.082 4.252 1.76e+07 ga 1 ?-? 4.440 2.714 1.19e+07 ga 489429 ?-? 4.437 2.845 1.12e+07 ga 1 ?-? 4.440 2.787 1.82e+07 ga 1 ?-? 4.374 2.783 2.26e+06 ga 52374 ?-? 4.377 2.676 2.20e+07 ga 1 ?-? 2.065 4.284 6.10e+06 ga 1 ?-? 1.845 4.286 5.25e+06 ga 1 ?-? 1.081 4.362 6.72e+06 ga 1 ?-? 0.723 4.323 1.75e+07 ga 1 ?-? 0.766 4.049 3.75e+06 ga 1 ?-? 0.351 3.646 1.74e+07 ga 375666 ?-? 0.624 3.650 4.41e+06 ga 108497 ?-? 0.724 3.844 2.48e+06 ga 83433 ?-? 0.722 3.796 8.11e+06 ga 237359 ?-? 0.812 3.796 8.96e+06 ga 164367 ?-? 0.818 3.651 8.17e+06 ga 163439 ?-? 0.766 3.560 2.64e+07 ga 887011 ?-? 1.023 3.771 2.19e+06 ga 74369 ?-? 1.085 3.794 3.29e+06 ga 66480 ?-? 1.264 3.645 1.69e+07 ga 379233 ?-? 1.296 3.548 1.00e+06 ga 52254 ?-? 1.438 3.650 4.34e+06 ga 126795 ?-? 1.398 3.652 3.54e+06 ga 119322 ?-? 1.463 3.986 3.97e+07 ga 1464465 ?-? 1.496 4.110 3.88e+07 ga 1626926 ?-? 1.545 4.112 3.76e+07 ga 1158820 ?-? 1.437 4.044 1.44e+07 ga 409096 ?-? 1.399 4.108 3.81e+06 ga 118229 ?-? 1.635 4.098 2.93e+06 ga 87579 ?-? 1.546 4.250 2.14e+06 ga 62296 ?-? 1.787 4.040 8.09e+06 ga 201022 ?-? 1.879 4.042 1.82e+07 ga 506961 ?-? 1.952 4.043 1.08e+07 ga 285796 ?-? 1.936 4.098 1.56e+07 ga 353389 ?-? 2.031 4.112 3.20e+07 ga 745676 ?-? 2.022 4.085 2.54e+07 ga 795546 ?-? 2.032 4.041 2.04e+07 ga 610418 ?-? 2.179 4.096 1.71e+07 ga 946622 ?-? 2.260 4.043 1.60e+07 ga 391472 ?-? 2.394 4.099 4.92e+06 ga 128100 ?-? 2.481 4.095 4.64e+06 ga 176147 ?-? 2.370 3.795 3.13e+06 ga 84376 ?-? 2.084 3.772 1.97e+07 ga 510325 ?-? 2.080 3.801 1.62e+07 ga 513862 ?-? 1.937 3.771 7.06e+06 ga 164134 ?-? 1.843 3.770 8.91e+06 ga 179427 ?-? 1.610 3.841 3.27e+06 ga 79610 ?-? 1.609 3.795 1.03e+07 ga 348857 ?-? 1.614 3.773 7.43e+06 ga 251848 ?-? 1.606 3.817 4.23e+06 ga 198216 ?-? 1.561 3.843 1.84e+06 ga 58179 ?-? 1.260 3.797 2.43e+06 ga 61799 ?-? 1.462 4.078 2.31e+07 ga 748772 ?-? 1.532 4.048 3.91e+06 ga 78988 ?-? 1.433 4.063 5.30e+06 ga 347518 ?-? 1.651 4.055 7.53e+06 ga 1 ?-? 1.714 4.126 2.32e+06 ga 47482 ?-? 2.093 4.036 2.51e+07 ga 1 ?-? 2.328 4.096 1.08e+07 ga 283483 ?-? 2.294 4.097 8.95e+06 ga 456048 ?-? 2.451 4.037 1.18e+07 ga 1 ?-? 2.553 4.037 6.88e+06 ga 1 ?-? 2.660 4.109 8.12e+06 ga 181308 ?-? 1.935 3.663 3.77e+06 ga 1 ?-? 1.798 3.832 2.32e+07 ga 1 ?-? 3.770 1.738 1.94e+07 ga 676153 ?-? 1.546 3.553 1.11e+07 ga 1 ?-? 1.391 3.833 8.94e+06 ga 1 ?-? 1.253 3.833 5.71e+06 ga 1 ?-? 3.661 1.295 1.12e+07 ga 498609 ?-? 3.770 0.946 1.50e+07 ga 608499 ?-? 3.772 0.913 7.93e+06 ga 292908 ?-? 0.898 3.832 6.29e+06 ga 1 ?-? 0.418 3.833 2.17e+07 ga 1 ?-? 0.366 3.211 1.29e+07 ga 288590 ?-? 0.350 3.085 5.37e+06 ga 134702 ?-? 0.420 3.090 2.35e+06 ga 68093 ?-? 0.419 3.001 8.09e+05 ga 49226 ?-? 0.418 2.975 1.46e+06 ga 51416 ?-? 0.365 2.758 7.46e+06 ga 278398 ?-? 0.365 2.735 8.51e+06 ga 224171 ?-? 0.363 2.849 7.46e+06 ga 198255 ?-? 0.625 2.824 2.03e+06 ga 78140 ?-? 0.626 2.748 3.31e+06 ga 86870 ?-? 0.724 3.087 8.81e+06 ga 250611 ?-? 0.816 3.212 8.52e+06 ga 205193 ?-? 0.814 3.088 1.64e+07 ga 385378 ?-? 0.820 2.993 1.55e+06 ga 47616 ?-? 0.820 2.833 9.20e+06 ga 222827 ?-? 0.817 2.746 7.56e+06 ga 222986 ?-? 1.077 2.852 4.68e+06 ga 154342 ?-? 1.074 2.882 4.75e+06 ga 157047 ?-? 1.120 2.850 7.21e+06 ga 128760 ?-? 1.123 2.753 4.83e+06 ga 109336 ?-? 1.185 2.919 2.96e+06 ga 70575 ?-? 1.185 2.884 2.65e+06 ga 61076 ?-? 1.055 2.987 1.20e+06 ga 55433 ?-? 1.054 2.746 1.47e+06 ga 52127 ?-? 1.123 3.211 1.32e+07 ga 645766 ?-? 3.211 1.291 1.22e+07 ga 1 ?-? 1.557 3.267 1.37e+06 ga 53574 ?-? 1.465 3.269 1.45e+06 ga 56008 ?-? 1.608 3.085 2.05e+07 ga 453261 ?-? 1.432 3.090 3.19e+06 ga 79612 ?-? 1.393 3.090 2.23e+06 ga 78435 ?-? 1.397 2.996 3.38e+06 ga 98186 ?-? 1.446 2.993 2.00e+06 ga 53194 ?-? 3.086 2.084 7.43e+06 ga 190815 ?-? 2.912 1.799 2.31e+07 ga 715961 ?-? 2.911 1.731 4.38e+06 ga 246260 ?-? 2.862 1.838 1.29e+07 ga 258489 ?-? 2.673 1.838 6.95e+06 ga 150886 ?-? 2.914 1.876 6.84e+06 ga 181274 ?-? 2.913 1.965 3.30e+06 ga 197127 ?-? 2.911 1.940 9.04e+06 ga 229086 ?-? 2.915 2.022 4.56e+06 ga 152406 ?-? 1.615 2.929 8.95e+06 ga 295392 ?-? 1.640 2.884 8.65e+06 ga 310782 ?-? 1.540 2.849 1.50e+07 ga 302441 ?-? 1.532 2.884 1.70e+07 ga 396158 ?-? 1.388 2.744 1.15e+07 ga 379756 ?-? 1.390 2.890 1.12e+07 ga 257088 ?-? 1.381 2.924 6.03e+06 ga 114143 ?-? 1.439 2.913 8.06e+06 ga 220580 ?-? 1.434 2.826 1.05e+07 ga 353082 ?-? 1.396 2.843 8.57e+06 ga 269970 ?-? 1.294 2.756 7.45e+06 ga 171511 ?-? 1.622 2.554 1.91e+06 ga 59440 ?-? 1.297 2.845 2.70e+07 ga 1 ?-? 1.005 2.851 7.76e+06 ga 1 ?-? 1.004 2.676 8.74e+06 ga 1 ?-? 1.297 2.678 3.83e+06 ga 1 ?-? 1.546 2.675 2.59e+06 ga 1 ?-? 1.844 2.989 2.19e+06 ga 84144 ?-? 1.558 2.987 7.17e+06 ga 1 ?-? 1.262 2.986 5.60e+06 ga 1 ?-? 1.261 3.080 1.88e+07 ga 1 ?-? 3.087 1.087 2.66e+06 ga 90135 ?-? 3.085 1.060 6.01e+06 ga 130323 ?-? 1.014 3.362 1.85e+07 ga 1 ?-? 0.909 3.362 5.84e+06 ga 1 ?-? 0.901 3.081 4.09e+06 ga 1 ?-? 0.900 2.986 3.47e+06 ga 1 ?-? 0.419 3.362 6.15e+06 ga 1 ?-? 0.945 2.555 2.59e+06 ga 84629 ?-? 0.944 2.462 2.30e+06 ga 77155 ?-? 1.085 2.372 5.19e+07 ga 1138444 ?-? 3.269 3.837 1.73e+07 ga 523977 ?-? 3.088 3.795 7.34e+07 ga 2099370 ?-? 2.874 4.236 3.00e+06 ga 71093 ?-? 2.872 4.106 4.17e+06 ga 97776 ?-? 2.909 4.041 2.64e+06 ga 82281 ?-? 2.992 3.648 2.19e+07 ga 498253 ?-? 2.953 3.184 1.31e+08 ga 4641807 ?-? 2.666 2.862 2.38e+08 ga 7645230 ?-? 2.452 2.550 1.64e+08 ga 3966161 ?-? 2.259 2.553 5.08e+06 ga 254175 ?-? 2.271 2.462 7.93e+07 ga 1820359 ?-? 2.098 2.253 8.45e+07 ga 2065897 ?-? 2.099 2.371 5.16e+06 ga 235521 ?-? 3.234 3.489 1.06e+08 ga 1 ?-? 2.986 3.833 2.35e+07 ga 1 ?-? 2.846 3.667 9.76e+07 ga 1 ?-? 2.987 3.265 7.96e+07 ga 1 ?-? 2.752 2.829 1.61e+08 ga 3732088 ?-? 2.716 2.781 2.66e+08 ga 8310736 ?-? 2.355 3.081 9.91e+07 ga 1 ?-? 2.330 2.395 3.41e+08 ga 6986041 ?-? 2.185 2.479 1.32e+07 ga 585893 ?-? 2.400 2.018 2.56e+07 ga 633551 ?-? 2.326 2.025 1.91e+07 ga 546437 ?-? 2.092 2.565 1.64e+07 ga 1 ?-? 2.071 2.370 6.78e+06 ga 329728 ?-? 1.792 2.043 3.12e+07 ga 1342411 ?-? 1.788 2.069 7.20e+07 ga 1943563 ?-? 1.791 1.943 4.67e+07 ga 1294375 ?-? 1.607 2.087 5.48e+07 ga 1245855 ?-? 1.616 1.937 2.49e+07 ga 475057 ?-? 1.698 1.842 4.50e+07 ga 961758 ?-? 1.610 1.799 1.46e+07 ga 381512 ?-? 1.608 1.840 1.36e+07 ga 346426 ?-? 1.608 1.868 6.27e+06 ga 232105 ?-? 1.629 1.722 1.55e+08 ga 2875542 ?-? 1.565 1.709 6.79e+07 ga 1742188 ?-? 1.436 1.952 4.76e+07 ga 1020759 ?-? 1.388 1.938 2.92e+07 ga 628792 ?-? 1.437 2.021 2.56e+07 ga 609269 ?-? 1.437 1.890 2.87e+07 ga 699018 ?-? 1.439 1.794 1.68e+07 ga 436314 ?-? 1.488 1.796 1.08e+07 ga 321523 ?-? 1.552 2.175 2.83e+06 ga 78676 ?-? 1.570 2.065 2.08e+07 ga 744189 ?-? 1.261 1.800 1.81e+07 ga 331542 ?-? 1.297 1.838 8.18e+06 ga 231500 ?-? 1.441 1.716 1.35e+07 ga 371599 ?-? 1.386 1.626 3.18e+07 ga 711246 ?-? 1.285 1.553 5.49e+07 ga 1209063 ?-? 1.247 1.559 3.03e+07 ga 1008091 ?-? 1.187 1.632 1.89e+07 ga 438309 ?-? 1.389 1.521 2.33e+08 ga 5065268 ?-? 1.188 1.382 7.58e+07 ga 1443513 ?-? 1.254 1.383 8.95e+07 ga 2161649 ?-? 1.182 1.533 3.24e+06 ga 156631 ?-? 1.183 1.509 7.43e+06 ga 236502 ?-? 1.126 1.289 8.94e+07 ga 1819166 ?-? 2.063 0.905 2.91e+07 ga 656721 ?-? 1.847 1.070 1.08e+07 ga 485420 ?-? 1.688 1.055 2.02e+07 ga 484592 ?-? 1.646 1.079 2.96e+07 ga 574497 ?-? 1.540 1.077 5.65e+07 ga 1362004 ?-? 1.629 0.989 1.12e+07 ga 264428 ?-? 1.609 1.015 1.04e+07 ga 244151 ?-? 1.729 0.945 1.89e+07 ga 451867 ?-? 1.723 0.910 2.36e+07 ga 655189 ?-? 1.792 0.891 1.30e+07 ga 331733 ?-? 1.822 0.763 1.23e+06 ga 105867 ?-? 1.799 0.834 5.06e+06 ga 218808 ?-? 1.793 0.814 3.51e+06 ga 195690 ?-? 1.799 0.729 3.37e+07 ga 1183915 ?-? 1.784 0.764 5.31e+06 ga 115910 ?-? 1.830 0.813 6.49e+06 ga 159652 ?-? 1.642 0.767 1.33e+07 ga 330829 ?-? 1.605 0.725 1.25e+07 ga 344914 ?-? 1.536 0.763 3.73e+07 ga 1295914 ?-? 1.550 0.895 1.18e+07 ga 319227 ?-? 1.497 0.895 1.25e+07 ga 329051 ?-? 1.391 0.888 3.02e+07 ga 1333385 ?-? 1.299 0.768 2.60e+07 ga 1034040 ?-? 1.290 0.808 1.76e+07 ga 398167 ?-? 1.256 0.815 1.02e+07 ga 428790 ?-? 0.819 0.419 2.54e+07 ga 896203 ?-? 0.816 0.352 2.67e+07 ga 1030587 ?-? 0.904 0.420 3.18e+07 ga 1250047 ?-? 1.261 0.354 4.68e+07 ga 949636 ?-? 1.258 0.419 1.65e+07 ga 400690 ?-? 1.391 0.421 1.09e+07 ga 340740 ?-? 1.608 0.420 2.19e+07 ga 718572 ?-? 1.604 0.355 4.61e+06 ga 104668 ?-? 1.799 0.420 3.47e+07 ga 1319820 ?-? 1.261 0.617 5.04e+06 ga 132879 ?-? 0.820 0.633 4.46e+07 ga 1278816 ?-? 0.621 0.354 8.61e+06 ga 209323 ?-? 1.405 0.348 3.85e+06 ga 81015 ?-? 1.937 2.080 1.04e+08 ga 1 ?-? 1.879 2.025 1.00e+08 ga 1 ?-? 1.609 2.369 7.22e+06 ga 1 ?-? 1.065 2.058 1.23e+08 ga 10324315 ?-? 1.845 0.912 2.25e+07 ga 823190 ?-? 1.936 0.944 2.29e+06 ga 93058 ?-? 1.840 1.016 1.19e+08 ga 1 ?-? 1.930 1.020 2.40e+07 ga 1 ?-? 2.082 0.946 4.45e+06 ga 183197 ?-? 1.607 0.811 8.35e+07 ga 1 ?-? 1.267 0.726 8.01e+06 ga 232462 ?-? 1.250 0.889 2.35e+07 ga 1172047 ?-? 1.080 1.405 2.70e+07 ga 550539 ?-? 1.057 0.906 4.22e+07 ga 1762692 ?-? 0.721 0.420 3.89e+07 ga 1511029 ?-? 1.055 0.417 5.50e+06 ga 238169 ?-? 1.013 0.420 5.61e+06 ga 208024 ?-? 1.693 3.361 3.36e+06 ga 1 ?-? 1.845 3.361 1.21e+07 ga 1 ?-? 1.937 3.361 2.21e+07 ga 1 ?-? 2.070 3.360 1.61e+07 ga 1 ?-? 1.083 10.527 5.51e+06 ga 257971 ; 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 . . 31276 1 2 . . H 1 H . 'not observed' 12.02 ppm . . . 4.67 . . 31276 1 stop_ save_