data_31270 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31270 _Entry.Title ; Backbone Modification in the Villin Headpiece Miniprotein: HP35 with beta3Leu at Position 28 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-10-09 _Entry.Accession_date 2025-10-09 _Entry.Last_release_date 2025-10-14 _Entry.Original_release_date 2025-10-14 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Y. Lin Y. . . . 31270 2 R. David R. M. . . 31270 3 D. Amin D. M. . . 31270 4 S. Osborne S. W.J. . . 31270 5 W. Horne W. S. . . 31270 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'STRUCTURAL PROTEIN' . 31270 'heterogeneous backbone' . 31270 miniprotein . 31270 proteomimetic . 31270 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31270 spectral_peak_list 1 31270 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 267 31270 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 . 31270 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9YLZ 'BMRB Entry Tracking System' 31270 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31270 _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. . . . 31270 1 2 R. David R. M. . . 31270 1 3 D. Amin D. M. . . 31270 1 4 S. Osborne S. W.J. . . 31270 1 5 W. Horne W. S. . . 31270 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31270 _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 . . . . . . 31270 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31270 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; LSDEDFKAVFGXTRSAFANL PLWKQQNXKKEKGLFX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 36 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 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 . 31270 1 2 . SER . 31270 1 3 . ASP . 31270 1 4 . GLU . 31270 1 5 . ASP . 31270 1 6 . PHE . 31270 1 7 . LYS . 31270 1 8 . ALA . 31270 1 9 . VAL . 31270 1 10 . PHE . 31270 1 11 . GLY . 31270 1 12 . NLE . 31270 1 13 . THR . 31270 1 14 . ARG . 31270 1 15 . SER . 31270 1 16 . ALA . 31270 1 17 . PHE . 31270 1 18 . ALA . 31270 1 19 . ASN . 31270 1 20 . LEU . 31270 1 21 . PRO . 31270 1 22 . LEU . 31270 1 23 . TRP . 31270 1 24 . LYS . 31270 1 25 . GLN . 31270 1 26 . GLN . 31270 1 27 . ASN . 31270 1 28 . B3L . 31270 1 29 . LYS . 31270 1 30 . LYS . 31270 1 31 . GLU . 31270 1 32 . LYS . 31270 1 33 . GLY . 31270 1 34 . LEU . 31270 1 35 . PHE . 31270 1 36 . NH2 . 31270 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 31270 1 . SER 2 2 31270 1 . ASP 3 3 31270 1 . GLU 4 4 31270 1 . ASP 5 5 31270 1 . PHE 6 6 31270 1 . LYS 7 7 31270 1 . ALA 8 8 31270 1 . VAL 9 9 31270 1 . PHE 10 10 31270 1 . GLY 11 11 31270 1 . NLE 12 12 31270 1 . THR 13 13 31270 1 . ARG 14 14 31270 1 . SER 15 15 31270 1 . ALA 16 16 31270 1 . PHE 17 17 31270 1 . ALA 18 18 31270 1 . ASN 19 19 31270 1 . LEU 20 20 31270 1 . PRO 21 21 31270 1 . LEU 22 22 31270 1 . TRP 23 23 31270 1 . LYS 24 24 31270 1 . GLN 25 25 31270 1 . GLN 26 26 31270 1 . ASN 27 27 31270 1 . B3L 28 28 31270 1 . LYS 29 29 31270 1 . LYS 30 30 31270 1 . GLU 31 31 31270 1 . LYS 32 32 31270 1 . GLY 33 33 31270 1 . LEU 34 34 31270 1 . PHE 35 35 31270 1 . NH2 36 36 31270 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 31270 _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 . . . . . . . . . . . . . 31270 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 31270 _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' . . . . . . . . . . . . . . . . 31270 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_B3L _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_B3L _Chem_comp.Entry_ID 31270 _Chem_comp.ID B3L _Chem_comp.Provenance PDB _Chem_comp.Name '(3S)-3-amino-5-methylhexanoic acid' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code B3L _Chem_comp.PDB_code B3L _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code X _Chem_comp.Three_letter_code B3L _Chem_comp.Number_atoms_all 25 _Chem_comp.Number_atoms_nh 10 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C7H15NO2/c1-5(2)3-6(8)4-7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t6-/m0/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms (S)-beta-3-homoleucine _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C7 H15 N O2' _Chem_comp.Formula_weight 145.200 _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 3C3F _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 CC(C)CC(CC(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 31270 B3L CC(C)C[C@@H](CC(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31270 B3L CC(C)C[C@H](N)CC(O)=O SMILES_CANONICAL CACTVS 3.341 31270 B3L CC(C)C[CH](N)CC(O)=O SMILES CACTVS 3.341 31270 B3L InChI=1S/C7H15NO2/c1-5(2)3-6(8)4-7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t6-/m0/s1 InChI InChI 1.03 31270 B3L MLYMSIKVLAPCAK-LURJTMIESA-N InChIKey InChI 1.03 31270 B3L O=C(O)CC(N)CC(C)C SMILES ACDLabs 10.04 31270 B3L stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(3S)-3-amino-5-methyl-hexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 31270 B3L '(3S)-3-amino-5-methylhexanoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 31270 B3L 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 O O O O . O . . N 0 . . . 1 N N . . . . 13.557 . -5.521 . 27.933 . 2.383 -1.147 -0.022 1 . 31270 B3L C C C C . C . . N 0 . . . 1 N N . . . . 14.050 . -5.689 . 26.840 . 2.448 0.049 -0.176 2 . 31270 B3L CA CA CA CA . C . . N 0 . . . 1 N N . . . . 13.272 . -5.365 . 25.602 . 1.193 0.882 -0.147 3 . 31270 B3L CB CB CB CB . C . . S 0 . . . 1 N N . . . . 12.749 . -3.939 . 25.567 . -0.016 -0.025 0.093 4 . 31270 B3L N N N N . N . . N 0 . . . 1 N N . . . . 13.757 . -3.104 . 24.938 . 0.082 -0.628 1.429 5 . 31270 B3L CG CG CG CG . C . . N 0 . . . 1 N N . . . . 11.449 . -3.951 . 24.776 . -1.300 0.801 -0.001 6 . 31270 B3L CD CD CD CD . C . . N 0 . . . 1 N N . . . . 10.885 . -2.571 . 24.519 . -2.512 -0.127 0.102 7 . 31270 B3L CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 N N . . . . 9.718 . -2.680 . 23.554 . -3.792 0.709 0.151 8 . 31270 B3L CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 N N . . . . 10.453 . -1.883 . 25.813 . -2.552 -1.051 -1.117 9 . 31270 B3L HA HA HA HA . H . . N 0 . . . 1 N N . . . . 13.934 . -5.508 . 24.735 . 1.262 1.615 0.657 10 . 31270 B3L HAA HAA HAA HAA . H . . N 0 . . . 1 N N . . . . 12.397 . -6.032 . 25.585 . 1.076 1.398 -1.100 11 . 31270 B3L HB HB HB HB . H . . N 0 . . . 1 N N . . . . 12.550 . -3.538 . 26.572 . -0.034 -0.812 -0.660 12 . 31270 B3L HN HN HN HN . H . . N 0 . . . 1 N N . . . . 13.840 . -2.244 . 25.442 . 0.066 0.080 2.147 13 . 31270 B3L HG HG HG HG . H . . N 0 . . . 1 N N . . . . 11.644 . -4.428 . 23.804 . -1.327 1.525 0.813 14 . 31270 B3L HGA HGA HGA HGA . H . . N 0 . . . 1 N N . . . . 10.708 . -4.499 . 25.377 . -1.325 1.326 -0.956 15 . 31270 B3L HD HD HD HD . H . . N 0 . . . 1 N N . . . . 11.676 . -1.949 . 24.075 . -2.435 -0.726 1.010 16 . 31270 B3L H3E2 H3E2 H3E2 H3E2 . H . . N 0 . . . 0 N N . . . . 9.717 . -1.810 . 22.880 . -4.657 0.047 0.201 17 . 31270 B3L H2E2 H2E2 H2E2 H2E2 . H . . N 0 . . . 0 N N . . . . 9.816 . -3.602 . 22.963 . -3.774 1.350 1.032 18 . 31270 B3L H1E2 H1E2 H1E2 H1E2 . H . . N 0 . . . 0 N N . . . . 8.775 . -2.706 . 24.120 . -3.858 1.326 -0.746 19 . 31270 B3L H3E1 H3E1 H3E1 H3E1 . H . . N 0 . . . 0 N N . . . . 11.211 . -1.141 . 26.104 . -3.415 -1.712 -1.043 20 . 31270 B3L H2E1 H2E1 H2E1 H2E1 . H . . N 0 . . . 0 N N . . . . 9.488 . -1.380 . 25.656 . -2.629 -0.452 -2.024 21 . 31270 B3L H1E1 H1E1 H1E1 H1E1 . H . . N 0 . . . 0 N N . . . . 10.349 . -2.633 . 26.611 . -1.640 -1.647 -1.151 22 . 31270 B3L OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 15.382 . -6.199 . 26.731 . 3.639 0.637 -0.369 23 . 31270 B3L HNA HNA HNA HNA . H . . N 0 . . . 1 N Y . . . . 13.490 . -2.912 . 23.994 . -0.650 -1.307 1.574 24 . 31270 B3L HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 15.735 . -6.352 . 27.600 . 4.417 0.062 -0.376 25 . 31270 B3L 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 . DOUB C O N N 1 . 31270 B3L 2 . SING C OXT N N 2 . 31270 B3L 3 . SING CA C N N 3 . 31270 B3L 4 . SING CB CA N N 4 . 31270 B3L 5 . SING CB HB N N 5 . 31270 B3L 6 . SING N CB N N 6 . 31270 B3L 7 . SING N HNA N N 7 . 31270 B3L 8 . SING CG CB N N 8 . 31270 B3L 9 . SING CG HG N N 9 . 31270 B3L 10 . SING CD CG N N 10 . 31270 B3L 11 . SING CD CE1 N N 11 . 31270 B3L 12 . SING CE2 CD N N 12 . 31270 B3L 13 . SING CE2 H1E2 N N 13 . 31270 B3L 14 . SING CE1 H1E1 N N 14 . 31270 B3L 15 . SING CE1 H3E1 N N 15 . 31270 B3L 16 . SING HA CA N N 16 . 31270 B3L 17 . SING HAA CA N N 17 . 31270 B3L 18 . SING HN N N N 18 . 31270 B3L 19 . SING HGA CG N N 19 . 31270 B3L 20 . SING HD CD N N 20 . 31270 B3L 21 . SING H3E2 CE2 N N 21 . 31270 B3L 22 . SING H2E2 CE2 N N 22 . 31270 B3L 23 . SING H2E1 CE1 N N 23 . 31270 B3L 24 . SING OXT HXT N N 24 . 31270 B3L stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 31270 _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 31270 NH2 N SMILES ACDLabs 10.04 31270 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 31270 NH2 [NH2] SMILES CACTVS 3.341 31270 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 31270 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 31270 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31270 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 31270 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 . 31270 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 31270 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 31270 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 . 31270 NH2 2 . SING N HN2 N N 2 . 31270 NH2 stop_ save_ save_chem_comp_NLE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NLE _Chem_comp.Entry_ID 31270 _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 31270 NLE CCCC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31270 NLE CCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 31270 NLE CCCC[CH](N)C(O)=O SMILES CACTVS 3.341 31270 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 31270 NLE LRQKBLKVPFOOQJ-YFKPBYRVSA-N InChIKey InChI 1.03 31270 NLE O=C(O)C(N)CCCC SMILES ACDLabs 10.04 31270 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 31270 NLE L-norleucine 'SYSTEMATIC NAME' ACDLabs 10.04 31270 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 . 31270 NLE CA CA CA CA . C . . S 0 . . . 1 N N . . . . 15.812 . 40.611 . 17.285 . 0.763 0.319 0.492 2 . 31270 NLE C C C C . C . . N 0 . . . 1 N N . . . . 16.773 . 41.690 . 16.789 . 2.084 -0.218 0.003 3 . 31270 NLE O O O O . O . . N 0 . . . 1 N N . . . . 16.479 . 42.322 . 15.753 . 2.747 0.426 -0.776 4 . 31270 NLE OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 17.818 . 41.883 . 17.441 . 2.524 -1.411 0.433 5 . 31270 NLE CB CB CB CB . C . . N 0 . . . 1 N N . . . . 14.816 . 41.205 . 18.283 . -0.375 -0.340 -0.289 6 . 31270 NLE CG CG CG CG . C . . N 0 . . . 1 N N . . . . 13.697 . 40.254 . 18.678 . -1.718 0.110 0.290 7 . 31270 NLE CD CD CD CD . C . . N 0 . . . 1 N N . . . . 12.730 . 40.911 . 19.645 . -2.857 -0.549 -0.491 8 . 31270 NLE CE CE CE CE . C . . N 0 . . . 1 N N . . . . 11.636 . 39.956 . 20.071 . -4.200 -0.099 0.087 9 . 31270 NLE H H H 1HN . H . . N 0 . . . 1 N N . . . . 16.728 . 38.807 . 17.216 . 0.822 2.004 -0.689 10 . 31270 NLE HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N Y . . . . 17.429 . 39.863 . 18.245 . -0.129 2.166 0.666 11 . 31270 NLE HA HA HA HA . H . . N 0 . . . 1 N N . . . . 15.250 . 40.215 . 16.426 . 0.652 0.097 1.553 12 . 31270 NLE HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 18.329 . 42.568 . 17.026 . 3.377 -1.713 0.092 13 . 31270 NLE HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 15.369 . 41.477 . 19.194 . -0.315 -0.046 -1.337 14 . 31270 NLE HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 14.345 . 42.069 . 17.792 . -0.290 -1.424 -0.211 15 . 31270 NLE HG2 HG2 HG2 1HG . H . . N 0 . . . 1 N N . . . . 13.147 . 39.956 . 17.773 . -1.779 -0.184 1.338 16 . 31270 NLE HG3 HG3 HG3 2HG . H . . N 0 . . . 1 N N . . . . 14.143 . 39.379 . 19.173 . -1.803 1.194 0.211 17 . 31270 NLE HD2 HD2 HD2 1HD . H . . N 0 . . . 1 N N . . . . 13.286 . 41.234 . 20.538 . -2.796 -0.255 -1.539 18 . 31270 NLE HD3 HD3 HD3 2HD . H . . N 0 . . . 1 N N . . . . 12.263 . 41.768 . 19.138 . -2.772 -1.633 -0.413 19 . 31270 NLE HE1 HE1 HE1 1HE . H . . N 0 . . . 1 N N . . . . 11.747 . 39.724 . 21.141 . -4.284 0.985 0.009 20 . 31270 NLE HE2 HE2 HE2 2HE . H . . N 0 . . . 1 N N . . . . 10.655 . 40.422 . 19.897 . -5.011 -0.568 -0.469 21 . 31270 NLE HE3 HE3 HE3 3HE . H . . N 0 . . . 1 N N . . . . 11.711 . 39.028 . 19.485 . -4.260 -0.393 1.135 22 . 31270 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 . 31270 NLE 2 . SING N H N N 2 . 31270 NLE 3 . SING N HN2 N N 3 . 31270 NLE 4 . SING CA C N N 4 . 31270 NLE 5 . SING CA CB N N 5 . 31270 NLE 6 . SING CA HA N N 6 . 31270 NLE 7 . DOUB C O N N 7 . 31270 NLE 8 . SING C OXT N N 8 . 31270 NLE 9 . SING OXT HXT N N 9 . 31270 NLE 10 . SING CB CG N N 10 . 31270 NLE 11 . SING CB HB2 N N 11 . 31270 NLE 12 . SING CB HB3 N N 12 . 31270 NLE 13 . SING CG CD N N 13 . 31270 NLE 14 . SING CG HG2 N N 14 . 31270 NLE 15 . SING CG HG3 N N 15 . 31270 NLE 16 . SING CD CE N N 16 . 31270 NLE 17 . SING CD HD2 N N 17 . 31270 NLE 18 . SING CD HD3 N N 18 . 31270 NLE 19 . SING CE HE1 N N 19 . 31270 NLE 20 . SING CE HE2 N N 20 . 31270 NLE 21 . SING CE HE3 N N 21 . 31270 NLE stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31270 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.96 mM Villin-1 headpiece: Met12Nle, Leu28beta3Leu, 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, Leu28beta3Leu' 'natural abundance' . . 1 $entity_1 . . 0.96 . . mM . . . . 31270 1 2 DSS 'natural abundance' . . . . . . 0.2 . . mM . . . . 31270 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 31270 _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 31270 1 pH 5.1 . pH 31270 1 pressure 1 . atm 31270 1 temperature 283 . K 31270 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31270 _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' . . 31270 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 31270 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31270 _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' . . 31270 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 31270 2 'peak picking' . 31270 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31270 _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" . . 31270 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31270 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 31270 _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 31270 _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 . . . 31270 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 31270 _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 . . . . . . . . . . . . . . . . . 31270 1 2 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31270 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31270 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 31270 _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 . . . . . 31270 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 31270 _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' . . . 31270 1 2 '2D 1H-1H COSY' . . . 31270 1 3 '2D 1H-1H NOESY' . . . 31270 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 4.253 0.002 . 1 . . . . A 1 LEU HA . 31270 1 2 . 1 . 1 1 1 LEU HB2 H 1 1.841 0.000 . 2 . . . . A 1 LEU HB2 . 31270 1 3 . 1 . 1 1 1 LEU HB3 H 1 1.841 0.000 . 2 . . . . A 1 LEU HB3 . 31270 1 4 . 1 . 1 1 1 LEU HG H 1 1.839 0.000 . 1 . . . . A 1 LEU HG . 31270 1 5 . 1 . 1 1 1 LEU HD11 H 1 0.966 0.000 . 2 . . . . A 1 LEU HD11 . 31270 1 6 . 1 . 1 1 1 LEU HD12 H 1 0.966 0.000 . 2 . . . . A 1 LEU HD12 . 31270 1 7 . 1 . 1 1 1 LEU HD13 H 1 0.966 0.000 . 2 . . . . A 1 LEU HD13 . 31270 1 8 . 1 . 1 1 1 LEU HD21 H 1 0.966 0.000 . 2 . . . . A 1 LEU HD21 . 31270 1 9 . 1 . 1 1 1 LEU HD22 H 1 0.966 0.000 . 2 . . . . A 1 LEU HD22 . 31270 1 10 . 1 . 1 1 1 LEU HD23 H 1 0.966 0.000 . 2 . . . . A 1 LEU HD23 . 31270 1 11 . 1 . 1 2 2 SER H H 1 9.735 0.001 . 1 . . . . A 2 SER H . 31270 1 12 . 1 . 1 2 2 SER HA H 1 4.617 0.002 . 1 . . . . A 2 SER HA . 31270 1 13 . 1 . 1 2 2 SER HB2 H 1 4.394 0.002 . 2 . . . . A 2 SER HB2 . 31270 1 14 . 1 . 1 2 2 SER HB3 H 1 4.105 0.001 . 2 . . . . A 2 SER HB3 . 31270 1 15 . 1 . 1 3 3 ASP H H 1 9.273 0.001 . 1 . . . . A 3 ASP H . 31270 1 16 . 1 . 1 3 3 ASP HA H 1 4.425 0.001 . 1 . . . . A 3 ASP HA . 31270 1 17 . 1 . 1 3 3 ASP HB2 H 1 2.724 0.000 . 2 . . . . A 3 ASP HB2 . 31270 1 18 . 1 . 1 4 4 GLU H H 1 8.886 0.002 . 1 . . . . A 4 GLU H . 31270 1 19 . 1 . 1 4 4 GLU HA H 1 4.113 0.001 . 1 . . . . A 4 GLU HA . 31270 1 20 . 1 . 1 4 4 GLU HB2 H 1 2.027 0.002 . 2 . . . . A 4 GLU HB2 . 31270 1 21 . 1 . 1 4 4 GLU HB3 H 1 2.027 0.002 . 2 . . . . A 4 GLU HB3 . 31270 1 22 . 1 . 1 4 4 GLU HG2 H 1 2.334 0.001 . 2 . . . . A 4 GLU HG2 . 31270 1 23 . 1 . 1 5 5 ASP H H 1 8.102 0.001 . 1 . . . . A 5 ASP H . 31270 1 24 . 1 . 1 5 5 ASP HA H 1 4.512 0.001 . 1 . . . . A 5 ASP HA . 31270 1 25 . 1 . 1 5 5 ASP HB2 H 1 2.664 0.001 . 2 . . . . A 5 ASP HB2 . 31270 1 26 . 1 . 1 6 6 PHE H H 1 8.824 0.002 . 1 . . . . A 6 PHE H . 31270 1 27 . 1 . 1 6 6 PHE HA H 1 3.952 0.003 . 1 . . . . A 6 PHE HA . 31270 1 28 . 1 . 1 6 6 PHE HB2 H 1 3.386 0.002 . 2 . . . . A 6 PHE HB2 . 31270 1 29 . 1 . 1 6 6 PHE HB3 H 1 3.008 0.001 . 2 . . . . A 6 PHE HB3 . 31270 1 30 . 1 . 1 6 6 PHE HD1 H 1 7.199 0.003 . 3 . . . . A 6 PHE HD1 . 31270 1 31 . 1 . 1 6 6 PHE HD2 H 1 7.199 0.003 . 3 . . . . A 6 PHE HD2 . 31270 1 32 . 1 . 1 6 6 PHE HE1 H 1 6.693 0.000 . 3 . . . . A 6 PHE HE1 . 31270 1 33 . 1 . 1 6 6 PHE HE2 H 1 6.693 0.000 . 3 . . . . A 6 PHE HE2 . 31270 1 34 . 1 . 1 6 6 PHE HZ H 1 5.894 0.000 . 1 . . . . A 6 PHE HZ . 31270 1 35 . 1 . 1 7 7 LYS H H 1 7.908 0.001 . 1 . . . . A 7 LYS H . 31270 1 36 . 1 . 1 7 7 LYS HA H 1 4.343 0.002 . 1 . . . . A 7 LYS HA . 31270 1 37 . 1 . 1 7 7 LYS HB2 H 1 1.922 0.003 . 2 . . . . A 7 LYS HB2 . 31270 1 38 . 1 . 1 7 7 LYS HB3 H 1 1.879 0.002 . 2 . . . . A 7 LYS HB3 . 31270 1 39 . 1 . 1 7 7 LYS HG2 H 1 1.371 0.002 . 2 . . . . A 7 LYS HG2 . 31270 1 40 . 1 . 1 7 7 LYS HG3 H 1 1.266 0.000 . 2 . . . . A 7 LYS HG3 . 31270 1 41 . 1 . 1 7 7 LYS HD2 H 1 1.622 0.000 . 2 . . . . A 7 LYS HD2 . 31270 1 42 . 1 . 1 7 7 LYS HD3 H 1 1.622 0.000 . 2 . . . . A 7 LYS HD3 . 31270 1 43 . 1 . 1 7 7 LYS HE2 H 1 2.926 0.000 . 2 . . . . A 7 LYS HE2 . 31270 1 44 . 1 . 1 7 7 LYS HE3 H 1 2.926 0.000 . 2 . . . . A 7 LYS HE3 . 31270 1 45 . 1 . 1 8 8 ALA H H 1 7.778 0.002 . 1 . . . . A 8 ALA H . 31270 1 46 . 1 . 1 8 8 ALA HA H 1 4.104 0.004 . 1 . . . . A 8 ALA HA . 31270 1 47 . 1 . 1 8 8 ALA HB1 H 1 1.525 0.002 . 1 . . . . A 8 ALA HB1 . 31270 1 48 . 1 . 1 8 8 ALA HB2 H 1 1.525 0.002 . 1 . . . . A 8 ALA HB2 . 31270 1 49 . 1 . 1 8 8 ALA HB3 H 1 1.525 0.002 . 1 . . . . A 8 ALA HB3 . 31270 1 50 . 1 . 1 9 9 VAL H H 1 7.906 0.002 . 1 . . . . A 9 VAL H . 31270 1 51 . 1 . 1 9 9 VAL HA H 1 3.621 0.002 . 1 . . . . A 9 VAL HA . 31270 1 52 . 1 . 1 9 9 VAL HB H 1 1.533 0.003 . 1 . . . . A 9 VAL HB . 31270 1 53 . 1 . 1 9 9 VAL HG11 H 1 -0.005 0.000 . 2 . . . . A 9 VAL HG11 . 31270 1 54 . 1 . 1 9 9 VAL HG12 H 1 -0.005 0.000 . 2 . . . . A 9 VAL HG12 . 31270 1 55 . 1 . 1 9 9 VAL HG13 H 1 -0.005 0.000 . 2 . . . . A 9 VAL HG13 . 31270 1 56 . 1 . 1 9 9 VAL HG21 H 1 0.791 0.003 . 2 . . . . A 9 VAL HG21 . 31270 1 57 . 1 . 1 9 9 VAL HG22 H 1 0.791 0.003 . 2 . . . . A 9 VAL HG22 . 31270 1 58 . 1 . 1 9 9 VAL HG23 H 1 0.791 0.003 . 2 . . . . A 9 VAL HG23 . 31270 1 59 . 1 . 1 10 10 PHE H H 1 8.395 0.001 . 1 . . . . A 10 PHE H . 31270 1 60 . 1 . 1 10 10 PHE HA H 1 4.304 0.003 . 1 . . . . A 10 PHE HA . 31270 1 61 . 1 . 1 10 10 PHE HB2 H 1 2.920 0.001 . 2 . . . . A 10 PHE HB2 . 31270 1 62 . 1 . 1 10 10 PHE HB3 H 1 2.447 0.001 . 2 . . . . A 10 PHE HB3 . 31270 1 63 . 1 . 1 10 10 PHE HD1 H 1 6.416 0.001 . 3 . . . . A 10 PHE HD1 . 31270 1 64 . 1 . 1 10 10 PHE HD2 H 1 6.416 0.001 . 3 . . . . A 10 PHE HD2 . 31270 1 65 . 1 . 1 10 10 PHE HE1 H 1 6.742 0.002 . 3 . . . . A 10 PHE HE1 . 31270 1 66 . 1 . 1 10 10 PHE HE2 H 1 6.742 0.002 . 3 . . . . A 10 PHE HE2 . 31270 1 67 . 1 . 1 10 10 PHE HZ H 1 6.885 0.000 . 1 . . . . A 10 PHE HZ . 31270 1 68 . 1 . 1 11 11 GLY H H 1 8.208 0.002 . 1 . . . . A 11 GLY H . 31270 1 69 . 1 . 1 11 11 GLY HA2 H 1 3.893 0.000 . 2 . . . . A 11 GLY HA2 . 31270 1 70 . 1 . 1 12 12 NLE H H 1 7.592 0.002 . 1 . . . . A 12 NLE H . 31270 1 71 . 1 . 1 12 12 NLE HA H 1 4.716 0.003 . 1 . . . . A 12 NLE HA . 31270 1 72 . 1 . 1 12 12 NLE HB2 H 1 1.783 0.001 . 2 . . . . A 12 NLE HB2 . 31270 1 73 . 1 . 1 12 12 NLE HB3 H 1 2.061 0.002 . 2 . . . . A 12 NLE HB3 . 31270 1 74 . 1 . 1 12 12 NLE HD2 H 1 1.306 0.000 . 2 . . . . A 12 NLE HD2 . 31270 1 75 . 1 . 1 12 12 NLE HD3 H 1 1.401 0.001 . 2 . . . . A 12 NLE HD3 . 31270 1 76 . 1 . 1 12 12 NLE HE1 H 1 0.896 0.002 . 1 . . . . A 12 NLE HE1 . 31270 1 77 . 1 . 1 12 12 NLE HE2 H 1 0.896 0.002 . 1 . . . . A 12 NLE HE2 . 31270 1 78 . 1 . 1 12 12 NLE HE3 H 1 0.896 0.002 . 1 . . . . A 12 NLE HE3 . 31270 1 79 . 1 . 1 12 12 NLE HG2 H 1 1.299 0.002 . 2 . . . . A 12 NLE HG2 . 31270 1 80 . 1 . 1 12 12 NLE HG3 H 1 1.533 0.002 . 2 . . . . A 12 NLE HG3 . 31270 1 81 . 1 . 1 13 13 THR H H 1 8.123 0.002 . 1 . . . . A 13 THR H . 31270 1 82 . 1 . 1 13 13 THR HA H 1 4.509 0.002 . 1 . . . . A 13 THR HA . 31270 1 83 . 1 . 1 13 13 THR HB H 1 4.652 0.002 . 1 . . . . A 13 THR HB . 31270 1 84 . 1 . 1 13 13 THR HG21 H 1 1.361 0.000 . 1 . . . . A 13 THR HG21 . 31270 1 85 . 1 . 1 13 13 THR HG22 H 1 1.361 0.000 . 1 . . . . A 13 THR HG22 . 31270 1 86 . 1 . 1 13 13 THR HG23 H 1 1.361 0.000 . 1 . . . . A 13 THR HG23 . 31270 1 87 . 1 . 1 14 14 ARG H H 1 8.760 0.001 . 1 . . . . A 14 ARG H . 31270 1 88 . 1 . 1 14 14 ARG HA H 1 3.319 0.002 . 1 . . . . A 14 ARG HA . 31270 1 89 . 1 . 1 14 14 ARG HB2 H 1 1.371 0.002 . 2 . . . . A 14 ARG HB2 . 31270 1 90 . 1 . 1 14 14 ARG HB3 H 1 1.219 0.000 . 2 . . . . A 14 ARG HB3 . 31270 1 91 . 1 . 1 14 14 ARG HG2 H 1 0.932 0.002 . 2 . . . . A 14 ARG HG2 . 31270 1 92 . 1 . 1 14 14 ARG HG3 H 1 0.637 0.000 . 2 . . . . A 14 ARG HG3 . 31270 1 93 . 1 . 1 14 14 ARG HD2 H 1 2.896 0.001 . 2 . . . . A 14 ARG HD2 . 31270 1 94 . 1 . 1 14 14 ARG HD3 H 1 2.810 0.001 . 2 . . . . A 14 ARG HD3 . 31270 1 95 . 1 . 1 14 14 ARG HE H 1 7.082 0.001 . 1 . . . . A 14 ARG HE . 31270 1 96 . 1 . 1 15 15 SER H H 1 8.337 0.001 . 1 . . . . A 15 SER H . 31270 1 97 . 1 . 1 15 15 SER HA H 1 4.106 0.000 . 1 . . . . A 15 SER HA . 31270 1 98 . 1 . 1 15 15 SER HB2 H 1 3.808 0.000 . 2 . . . . A 15 SER HB2 . 31270 1 99 . 1 . 1 15 15 SER HB3 H 1 3.759 0.001 . 2 . . . . A 15 SER HB3 . 31270 1 100 . 1 . 1 16 16 ALA H H 1 7.809 0.002 . 1 . . . . A 16 ALA H . 31270 1 101 . 1 . 1 16 16 ALA HA H 1 4.115 0.000 . 1 . . . . A 16 ALA HA . 31270 1 102 . 1 . 1 16 16 ALA HB1 H 1 1.473 0.001 . 1 . . . . A 16 ALA HB1 . 31270 1 103 . 1 . 1 16 16 ALA HB2 H 1 1.473 0.001 . 1 . . . . A 16 ALA HB2 . 31270 1 104 . 1 . 1 16 16 ALA HB3 H 1 1.473 0.001 . 1 . . . . A 16 ALA HB3 . 31270 1 105 . 1 . 1 17 17 PHE H H 1 8.707 0.002 . 1 . . . . A 17 PHE H . 31270 1 106 . 1 . 1 17 17 PHE HA H 1 3.949 0.003 . 1 . . . . A 17 PHE HA . 31270 1 107 . 1 . 1 17 17 PHE HB2 H 1 3.209 0.000 . 2 . . . . A 17 PHE HB2 . 31270 1 108 . 1 . 1 17 17 PHE HB3 H 1 3.020 0.000 . 2 . . . . A 17 PHE HB3 . 31270 1 109 . 1 . 1 17 17 PHE HD1 H 1 7.005 0.001 . 3 . . . . A 17 PHE HD1 . 31270 1 110 . 1 . 1 17 17 PHE HD2 H 1 7.005 0.001 . 3 . . . . A 17 PHE HD2 . 31270 1 111 . 1 . 1 17 17 PHE HE1 H 1 7.123 0.000 . 3 . . . . A 17 PHE HE1 . 31270 1 112 . 1 . 1 17 17 PHE HE2 H 1 7.123 0.000 . 3 . . . . A 17 PHE HE2 . 31270 1 113 . 1 . 1 17 17 PHE HZ H 1 7.221 0.000 . 1 . . . . A 17 PHE HZ . 31270 1 114 . 1 . 1 18 18 ALA H H 1 7.901 0.002 . 1 . . . . A 18 ALA H . 31270 1 115 . 1 . 1 18 18 ALA HA H 1 3.993 0.002 . 1 . . . . A 18 ALA HA . 31270 1 116 . 1 . 1 18 18 ALA HB1 H 1 1.443 0.001 . 1 . . . . A 18 ALA HB1 . 31270 1 117 . 1 . 1 18 18 ALA HB2 H 1 1.443 0.001 . 1 . . . . A 18 ALA HB2 . 31270 1 118 . 1 . 1 18 18 ALA HB3 H 1 1.443 0.001 . 1 . . . . A 18 ALA HB3 . 31270 1 119 . 1 . 1 19 19 ASN H H 1 7.282 0.001 . 1 . . . . A 19 ASN H . 31270 1 120 . 1 . 1 19 19 ASN HA H 1 4.682 0.003 . 1 . . . . A 19 ASN HA . 31270 1 121 . 1 . 1 19 19 ASN HB2 H 1 2.876 0.003 . 2 . . . . A 19 ASN HB2 . 31270 1 122 . 1 . 1 19 19 ASN HB3 H 1 2.659 0.003 . 2 . . . . A 19 ASN HB3 . 31270 1 123 . 1 . 1 19 19 ASN HD21 H 1 6.902 0.000 . 2 . . . . A 19 ASN HD21 . 31270 1 124 . 1 . 1 19 19 ASN HD22 H 1 7.568 0.001 . 2 . . . . A 19 ASN HD22 . 31270 1 125 . 1 . 1 20 20 LEU H H 1 7.478 0.000 . 1 . . . . A 20 LEU H . 31270 1 126 . 1 . 1 20 20 LEU HA H 1 4.355 0.003 . 1 . . . . A 20 LEU HA . 31270 1 127 . 1 . 1 20 20 LEU HB2 H 1 1.625 0.001 . 2 . . . . A 20 LEU HB2 . 31270 1 128 . 1 . 1 20 20 LEU HB3 H 1 0.977 0.000 . 2 . . . . A 20 LEU HB3 . 31270 1 129 . 1 . 1 20 20 LEU HG H 1 1.824 0.002 . 1 . . . . A 20 LEU HG . 31270 1 130 . 1 . 1 20 20 LEU HD11 H 1 0.521 0.003 . 2 . . . . A 20 LEU HD11 . 31270 1 131 . 1 . 1 20 20 LEU HD12 H 1 0.521 0.003 . 2 . . . . A 20 LEU HD12 . 31270 1 132 . 1 . 1 20 20 LEU HD13 H 1 0.521 0.003 . 2 . . . . A 20 LEU HD13 . 31270 1 133 . 1 . 1 20 20 LEU HD21 H 1 0.753 0.001 . 2 . . . . A 20 LEU HD21 . 31270 1 134 . 1 . 1 20 20 LEU HD22 H 1 0.753 0.001 . 2 . . . . A 20 LEU HD22 . 31270 1 135 . 1 . 1 20 20 LEU HD23 H 1 0.753 0.001 . 2 . . . . A 20 LEU HD23 . 31270 1 136 . 1 . 1 21 21 PRO HA H 1 4.370 0.001 . 1 . . . . A 21 PRO HA . 31270 1 137 . 1 . 1 21 21 PRO HB2 H 1 2.332 0.001 . 2 . . . . A 21 PRO HB2 . 31270 1 138 . 1 . 1 21 21 PRO HB3 H 1 1.256 0.004 . 2 . . . . A 21 PRO HB3 . 31270 1 139 . 1 . 1 21 21 PRO HG2 H 1 2.062 0.001 . 2 . . . . A 21 PRO HG2 . 31270 1 140 . 1 . 1 21 21 PRO HG3 H 1 1.608 0.000 . 2 . . . . A 21 PRO HG3 . 31270 1 141 . 1 . 1 21 21 PRO HD2 H 1 3.807 0.001 . 2 . . . . A 21 PRO HD2 . 31270 1 142 . 1 . 1 21 21 PRO HD3 H 1 3.192 0.002 . 2 . . . . A 21 PRO HD3 . 31270 1 143 . 1 . 1 22 22 LEU H H 1 8.830 0.001 . 1 . . . . A 22 LEU H . 31270 1 144 . 1 . 1 22 22 LEU HA H 1 3.835 0.002 . 1 . . . . A 22 LEU HA . 31270 1 145 . 1 . 1 22 22 LEU HB2 H 1 1.695 0.002 . 2 . . . . A 22 LEU HB2 . 31270 1 146 . 1 . 1 22 22 LEU HB3 H 1 1.695 0.002 . 2 . . . . A 22 LEU HB3 . 31270 1 147 . 1 . 1 22 22 LEU HG H 1 1.596 0.002 . 1 . . . . A 22 LEU HG . 31270 1 148 . 1 . 1 22 22 LEU HD11 H 1 0.896 0.000 . 2 . . . . A 22 LEU HD11 . 31270 1 149 . 1 . 1 22 22 LEU HD12 H 1 0.896 0.000 . 2 . . . . A 22 LEU HD12 . 31270 1 150 . 1 . 1 22 22 LEU HD13 H 1 0.896 0.000 . 2 . . . . A 22 LEU HD13 . 31270 1 151 . 1 . 1 22 22 LEU HD21 H 1 0.939 0.001 . 2 . . . . A 22 LEU HD21 . 31270 1 152 . 1 . 1 22 22 LEU HD22 H 1 0.939 0.001 . 2 . . . . A 22 LEU HD22 . 31270 1 153 . 1 . 1 22 22 LEU HD23 H 1 0.939 0.001 . 2 . . . . A 22 LEU HD23 . 31270 1 154 . 1 . 1 23 23 TRP H H 1 8.061 0.003 . 1 . . . . A 23 TRP H . 31270 1 155 . 1 . 1 23 23 TRP HA H 1 4.424 0.002 . 1 . . . . A 23 TRP HA . 31270 1 156 . 1 . 1 23 23 TRP HB2 H 1 3.459 0.001 . 2 . . . . A 23 TRP HB2 . 31270 1 157 . 1 . 1 23 23 TRP HB3 H 1 3.236 0.001 . 2 . . . . A 23 TRP HB3 . 31270 1 158 . 1 . 1 23 23 TRP HD1 H 1 7.506 0.000 . 1 . . . . A 23 TRP HD1 . 31270 1 159 . 1 . 1 23 23 TRP HE1 H 1 10.515 0.001 . 1 . . . . A 23 TRP HE1 . 31270 1 160 . 1 . 1 23 23 TRP HE3 H 1 7.416 0.001 . 1 . . . . A 23 TRP HE3 . 31270 1 161 . 1 . 1 23 23 TRP HZ2 H 1 7.241 0.003 . 1 . . . . A 23 TRP HZ2 . 31270 1 162 . 1 . 1 23 23 TRP HZ3 H 1 7.113 0.000 . 1 . . . . A 23 TRP HZ3 . 31270 1 163 . 1 . 1 23 23 TRP HH2 H 1 7.498 0.001 . 1 . . . . A 23 TRP HH2 . 31270 1 164 . 1 . 1 24 24 LYS H H 1 6.467 0.000 . 1 . . . . A 24 LYS H . 31270 1 165 . 1 . 1 24 24 LYS HA H 1 3.760 0.001 . 1 . . . . A 24 LYS HA . 31270 1 166 . 1 . 1 24 24 LYS HB2 H 1 1.381 0.004 . 2 . . . . A 24 LYS HB2 . 31270 1 167 . 1 . 1 24 24 LYS HB3 H 1 0.583 0.003 . 2 . . . . A 24 LYS HB3 . 31270 1 168 . 1 . 1 24 24 LYS HG2 H 1 0.785 0.000 . 2 . . . . A 24 LYS HG2 . 31270 1 169 . 1 . 1 24 24 LYS HG3 H 1 0.726 0.000 . 2 . . . . A 24 LYS HG3 . 31270 1 170 . 1 . 1 24 24 LYS HD2 H 1 1.410 0.000 . 2 . . . . A 24 LYS HD2 . 31270 1 171 . 1 . 1 24 24 LYS HD3 H 1 1.410 0.000 . 2 . . . . A 24 LYS HD3 . 31270 1 172 . 1 . 1 24 24 LYS HE2 H 1 2.801 0.000 . 2 . . . . A 24 LYS HE2 . 31270 1 173 . 1 . 1 24 24 LYS HE3 H 1 2.801 0.000 . 2 . . . . A 24 LYS HE3 . 31270 1 174 . 1 . 1 25 25 GLN H H 1 7.699 0.001 . 1 . . . . A 25 GLN H . 31270 1 175 . 1 . 1 25 25 GLN HA H 1 3.578 0.002 . 1 . . . . A 25 GLN HA . 31270 1 176 . 1 . 1 25 25 GLN HB2 H 1 2.069 0.001 . 2 . . . . A 25 GLN HB2 . 31270 1 177 . 1 . 1 25 25 GLN HB3 H 1 1.970 0.000 . 2 . . . . A 25 GLN HB3 . 31270 1 178 . 1 . 1 25 25 GLN HG2 H 1 1.963 0.002 . 2 . . . . A 25 GLN HG2 . 31270 1 179 . 1 . 1 25 25 GLN HG3 H 1 1.254 0.002 . 2 . . . . A 25 GLN HG3 . 31270 1 180 . 1 . 1 25 25 GLN HE21 H 1 6.610 0.000 . 2 . . . . A 25 GLN HE21 . 31270 1 181 . 1 . 1 25 25 GLN HE22 H 1 7.343 0.002 . 2 . . . . A 25 GLN HE22 . 31270 1 182 . 1 . 1 26 26 GLN H H 1 8.090 0.002 . 1 . . . . A 26 GLN H . 31270 1 183 . 1 . 1 26 26 GLN HA H 1 4.112 0.001 . 1 . . . . A 26 GLN HA . 31270 1 184 . 1 . 1 26 26 GLN HB2 H 1 2.179 0.001 . 2 . . . . A 26 GLN HB2 . 31270 1 185 . 1 . 1 26 26 GLN HB3 H 1 2.079 0.002 . 2 . . . . A 26 GLN HB3 . 31270 1 186 . 1 . 1 26 26 GLN HG2 H 1 2.528 0.001 . 2 . . . . A 26 GLN HG2 . 31270 1 187 . 1 . 1 26 26 GLN HG3 H 1 2.447 0.002 . 2 . . . . A 26 GLN HG3 . 31270 1 188 . 1 . 1 26 26 GLN HE21 H 1 6.999 0.002 . 2 . . . . A 26 GLN HE21 . 31270 1 189 . 1 . 1 26 26 GLN HE22 H 1 7.554 0.002 . 2 . . . . A 26 GLN HE22 . 31270 1 190 . 1 . 1 27 27 ASN H H 1 7.712 0.000 . 1 . . . . A 27 ASN H . 31270 1 191 . 1 . 1 27 27 ASN HA H 1 4.608 0.002 . 1 . . . . A 27 ASN HA . 31270 1 192 . 1 . 1 27 27 ASN HB2 H 1 2.883 0.000 . 2 . . . . A 27 ASN HB2 . 31270 1 193 . 1 . 1 27 27 ASN HB3 H 1 2.780 0.001 . 2 . . . . A 27 ASN HB3 . 31270 1 194 . 1 . 1 27 27 ASN HD21 H 1 7.189 0.003 . 2 . . . . A 27 ASN HD21 . 31270 1 195 . 1 . 1 27 27 ASN HD22 H 1 7.755 0.001 . 2 . . . . A 27 ASN HD22 . 31270 1 196 . 1 . 1 28 28 B3L H H 1 7.751 0.001 . 1 . . . . A 28 B3L H . 31270 1 197 . 1 . 1 28 28 B3L H1E1 H 1 0.944 0.001 . . . . . . A 28 B3L H1E1 . 31270 1 198 . 1 . 1 28 28 B3L H1E2 H 1 0.944 0.001 . 1 . . . . A 28 B3L H1E2 . 31270 1 199 . 1 . 1 28 28 B3L H2E1 H 1 0.944 0.001 . 1 . . . . A 28 B3L H2E1 . 31270 1 200 . 1 . 1 28 28 B3L H2E2 H 1 0.944 0.001 . 1 . . . . A 28 B3L H2E2 . 31270 1 201 . 1 . 1 28 28 B3L H3E1 H 1 0.944 0.001 . . . . . . A 28 B3L H3E1 . 31270 1 202 . 1 . 1 28 28 B3L H3E2 H 1 0.944 0.001 . 1 . . . . A 28 B3L H3E2 . 31270 1 203 . 1 . 1 28 28 B3L HA H 1 4.383 0.001 . 1 . . . . A 28 B3L HA . 31270 1 204 . 1 . 1 28 28 B3L HB1 H 1 2.538 0.001 . 1 1 . . . A 28 B3L HB1 . 31270 1 205 . 1 . 1 28 28 B3L HB2 H 1 2.646 0.002 . 1 1 . . . A 28 B3L HB2 . 31270 1 206 . 1 . 1 28 28 B3L HD H 1 1.698 0.001 . 1 . . . . A 28 B3L HD . 31270 1 207 . 1 . 1 28 28 B3L HG H 1 1.456 0.002 . 1 1 . . . A 28 B3L HG . 31270 1 208 . 1 . 1 28 28 B3L HGA H 1 1.644 0.003 . 1 1 . . . A 28 B3L HGA . 31270 1 209 . 1 . 1 29 29 LYS H H 1 8.251 0.001 . 1 . . . . A 29 LYS H . 31270 1 210 . 1 . 1 29 29 LYS HA H 1 3.997 0.001 . 1 . . . . A 29 LYS HA . 31270 1 211 . 1 . 1 29 29 LYS HB2 H 1 1.866 0.004 . 2 . . . . A 29 LYS HB2 . 31270 1 212 . 1 . 1 29 29 LYS HB3 H 1 1.809 0.001 . 2 . . . . A 29 LYS HB3 . 31270 1 213 . 1 . 1 29 29 LYS HG2 H 1 1.541 0.001 . 2 . . . . A 29 LYS HG2 . 31270 1 214 . 1 . 1 29 29 LYS HG3 H 1 1.366 0.001 . 2 . . . . A 29 LYS HG3 . 31270 1 215 . 1 . 1 29 29 LYS HD2 H 1 1.682 0.000 . 2 . . . . A 29 LYS HD2 . 31270 1 216 . 1 . 1 29 29 LYS HD3 H 1 1.682 0.000 . 2 . . . . A 29 LYS HD3 . 31270 1 217 . 1 . 1 29 29 LYS HE2 H 1 2.933 0.000 . 2 . . . . A 29 LYS HE2 . 31270 1 218 . 1 . 1 29 29 LYS HE3 H 1 2.933 0.000 . 2 . . . . A 29 LYS HE3 . 31270 1 219 . 1 . 1 30 30 LYS H H 1 8.391 0.001 . 1 . . . . A 30 LYS H . 31270 1 220 . 1 . 1 30 30 LYS HA H 1 4.198 0.002 . 1 . . . . A 30 LYS HA . 31270 1 221 . 1 . 1 30 30 LYS HB2 H 1 2.000 0.000 . 2 . . . . A 30 LYS HB2 . 31270 1 222 . 1 . 1 30 30 LYS HB3 H 1 1.945 0.000 . 2 . . . . A 30 LYS HB3 . 31270 1 223 . 1 . 1 30 30 LYS HG2 H 1 1.525 0.002 . 2 . . . . A 30 LYS HG2 . 31270 1 224 . 1 . 1 30 30 LYS HG3 H 1 1.418 0.002 . 2 . . . . A 30 LYS HG3 . 31270 1 225 . 1 . 1 30 30 LYS HD2 H 1 1.704 0.001 . 2 . . . . A 30 LYS HD2 . 31270 1 226 . 1 . 1 30 30 LYS HD3 H 1 1.704 0.001 . 2 . . . . A 30 LYS HD3 . 31270 1 227 . 1 . 1 30 30 LYS HE2 H 1 2.952 0.000 . 2 . . . . A 30 LYS HE2 . 31270 1 228 . 1 . 1 30 30 LYS HE3 H 1 2.952 0.000 . 2 . . . . A 30 LYS HE3 . 31270 1 229 . 1 . 1 31 31 GLU H H 1 8.316 0.000 . 1 . . . . A 31 GLU H . 31270 1 230 . 1 . 1 31 31 GLU HA H 1 4.222 0.002 . 1 . . . . A 31 GLU HA . 31270 1 231 . 1 . 1 31 31 GLU HB2 H 1 2.106 0.003 . 2 . . . . A 31 GLU HB2 . 31270 1 232 . 1 . 1 31 31 GLU HB3 H 1 2.106 0.003 . 2 . . . . A 31 GLU HB3 . 31270 1 233 . 1 . 1 31 31 GLU HG2 H 1 2.285 0.000 . 2 . . . . A 31 GLU HG2 . 31270 1 234 . 1 . 1 32 32 LYS H H 1 8.218 0.002 . 1 . . . . A 32 LYS H . 31270 1 235 . 1 . 1 32 32 LYS HA H 1 4.327 0.000 . 1 . . . . A 32 LYS HA . 31270 1 236 . 1 . 1 32 32 LYS HB2 H 1 1.738 0.003 . 2 . . . . A 32 LYS HB2 . 31270 1 237 . 1 . 1 32 32 LYS HB3 H 1 1.738 0.003 . 2 . . . . A 32 LYS HB3 . 31270 1 238 . 1 . 1 32 32 LYS HG2 H 1 1.528 0.002 . 2 . . . . A 32 LYS HG2 . 31270 1 239 . 1 . 1 32 32 LYS HG3 H 1 1.267 0.000 . 2 . . . . A 32 LYS HG3 . 31270 1 240 . 1 . 1 32 32 LYS HD2 H 1 1.598 0.000 . 2 . . . . A 32 LYS HD2 . 31270 1 241 . 1 . 1 32 32 LYS HD3 H 1 1.598 0.000 . 2 . . . . A 32 LYS HD3 . 31270 1 242 . 1 . 1 32 32 LYS HE2 H 1 2.926 0.000 . 2 . . . . A 32 LYS HE2 . 31270 1 243 . 1 . 1 32 32 LYS HE3 H 1 2.926 0.000 . 2 . . . . A 32 LYS HE3 . 31270 1 244 . 1 . 1 33 33 GLY H H 1 8.228 0.003 . 1 . . . . A 33 GLY H . 31270 1 245 . 1 . 1 33 33 GLY HA2 H 1 3.894 0.003 . 2 . . . . A 33 GLY HA2 . 31270 1 246 . 1 . 1 34 34 LEU H H 1 8.069 0.001 . 1 . . . . A 34 LEU H . 31270 1 247 . 1 . 1 34 34 LEU HA H 1 4.276 0.003 . 1 . . . . A 34 LEU HA . 31270 1 248 . 1 . 1 34 34 LEU HB2 H 1 1.428 0.001 . 2 . . . . A 34 LEU HB2 . 31270 1 249 . 1 . 1 34 34 LEU HB3 H 1 1.428 0.001 . 2 . . . . A 34 LEU HB3 . 31270 1 250 . 1 . 1 34 34 LEU HG H 1 1.458 0.000 . 1 . . . . A 34 LEU HG . 31270 1 251 . 1 . 1 34 34 LEU HD11 H 1 0.782 0.002 . 2 . . . . A 34 LEU HD11 . 31270 1 252 . 1 . 1 34 34 LEU HD12 H 1 0.782 0.002 . 2 . . . . A 34 LEU HD12 . 31270 1 253 . 1 . 1 34 34 LEU HD13 H 1 0.782 0.002 . 2 . . . . A 34 LEU HD13 . 31270 1 254 . 1 . 1 34 34 LEU HD21 H 1 0.820 0.003 . 2 . . . . A 34 LEU HD21 . 31270 1 255 . 1 . 1 34 34 LEU HD22 H 1 0.820 0.003 . 2 . . . . A 34 LEU HD22 . 31270 1 256 . 1 . 1 34 34 LEU HD23 H 1 0.820 0.003 . 2 . . . . A 34 LEU HD23 . 31270 1 257 . 1 . 1 35 35 PHE H H 1 8.218 0.001 . 1 . . . . A 35 PHE H . 31270 1 258 . 1 . 1 35 35 PHE HA H 1 4.573 0.002 . 1 . . . . A 35 PHE HA . 31270 1 259 . 1 . 1 35 35 PHE HB2 H 1 3.194 0.002 . 2 . . . . A 35 PHE HB2 . 31270 1 260 . 1 . 1 35 35 PHE HB3 H 1 2.963 0.001 . 2 . . . . A 35 PHE HB3 . 31270 1 261 . 1 . 1 35 35 PHE HD1 H 1 7.265 0.002 . 3 . . . . A 35 PHE HD1 . 31270 1 262 . 1 . 1 35 35 PHE HD2 H 1 7.265 0.002 . 3 . . . . A 35 PHE HD2 . 31270 1 263 . 1 . 1 35 35 PHE HE1 H 1 7.337 0.001 . 3 . . . . A 35 PHE HE1 . 31270 1 264 . 1 . 1 35 35 PHE HE2 H 1 7.337 0.001 . 3 . . . . A 35 PHE HE2 . 31270 1 265 . 1 . 1 35 35 PHE HZ H 1 7.419 0.000 . 1 . . . . A 35 PHE HZ . 31270 1 266 . 1 . 1 36 36 NH2 HN1 H 1 7.135 0.001 . 2 . . . . A 36 NH2 HN1 . 31270 1 267 . 1 . 1 36 36 NH2 HN2 H 1 7.443 0.000 . 2 . . . . A 36 NH2 HN2 . 31270 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 31270 _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 ?-? 8.398 -0.000 7.41e+06 ga 228395 ?-? 1.254 10.515 7.52e+06 ga 171714 ?-? 0.963 9.736 9.31e+06 ga 259786 ?-? 1.842 9.736 1.65e+07 ga 570754 ?-? 2.333 10.515 6.02e+06 ga 192987 ?-? 2.065 10.514 4.70e+06 ga 138442 ?-? 2.808 9.737 1.65e+07 ga 447767 ?-? 2.667 9.736 8.24e+06 ga 213687 ?-? 2.774 9.273 2.46e+07 ga 675453 ?-? 2.723 9.273 4.30e+07 ga 1123577 ?-? 4.622 9.737 1.43e+07 ga 684793 ?-? 4.394 9.736 1.07e+07 ga 337905 ?-? 4.256 9.736 5.55e+07 ga 2329318 ?-? 4.104 9.737 2.42e+07 ga 843769 ?-? 7.505 10.514 5.59e+07 ga 2273269 ?-? 8.102 9.738 4.12e+06 ga 139251 ?-? 9.274 9.739 3.14e+06 ga 89361 ?-? 8.885 9.273 2.50e+07 ga 865463 ?-? 8.833 9.273 3.37e+06 ga 127615 ?-? 8.103 9.272 3.25e+06 ga 110974 ?-? 4.620 9.273 6.39e+07 ga 2811889 ?-? 9.273 4.434 7.02e+06 ga 455487 ?-? 9.272 4.409 1.68e+07 ga 621626 ?-? 9.272 4.386 8.00e+06 ga 517786 ?-? 4.107 9.273 1.55e+07 ga 583879 ?-? 0.636 8.759 6.40e+06 ga 184954 ?-? 0.957 8.826 9.42e+06 ga 221555 ?-? 0.933 8.760 1.58e+07 ga 453511 ?-? 0.899 8.830 3.55e+06 ga 102040 ?-? 0.898 8.707 2.93e+06 ga 107347 ?-? 0.792 8.395 1.18e+07 ga 338377 ?-? 0.788 8.217 6.41e+06 ga 131335 ?-? 0.826 8.220 2.34e+06 ga 110629 ?-? 0.825 8.071 4.35e+06 ga 132070 ?-? 0.783 8.069 6.64e+06 ga 185574 ?-? 0.945 8.395 3.72e+06 ga 120102 ?-? 0.936 8.337 2.49e+06 ga 101058 ?-? 0.944 8.314 2.66e+06 ga 70894 ?-? 0.941 8.252 2.12e+06 ga 121398 ?-? 0.938 8.213 2.72e+06 ga 96484 ?-? 0.940 8.096 3.41e+06 ga 161032 ?-? 0.939 8.062 2.90e+06 ga 128476 ?-? 0.899 8.124 3.05e+06 ga 116256 ?-? 1.297 8.708 5.19e+06 ga 124720 ?-? 1.255 8.831 6.04e+06 ga 112259 ?-? 1.220 8.760 3.99e+07 ga 1058991 ?-? 1.373 8.715 6.00e+06 ga 114150 ?-? 1.366 8.760 3.41e+07 ga 1130495 ?-? 1.471 8.708 2.55e+07 ga 705835 ?-? 1.535 8.708 6.78e+06 ga 158756 ?-? 1.696 8.831 3.13e+07 ga 877272 ?-? 1.598 8.832 9.73e+06 ga 210817 ?-? 1.843 8.826 1.12e+07 ga 321829 ?-? 2.024 8.887 6.49e+07 ga 1618532 ?-? 2.412 8.887 1.11e+07 ga 359074 ?-? 2.340 8.887 9.32e+06 ga 292322 ?-? 2.334 8.831 6.34e+06 ga 151824 ?-? 2.807 8.825 1.73e+07 ga 377796 ?-? 2.779 8.887 1.22e+07 ga 436391 ?-? 2.724 8.887 2.55e+07 ga 609594 ?-? 2.667 8.825 9.71e+06 ga 243804 ?-? 3.019 8.708 3.74e+07 ga 1100539 ?-? 3.012 8.759 6.24e+06 ga 147118 ?-? 3.007 8.825 3.72e+07 ga 1247604 ?-? 3.209 8.708 3.31e+07 ga 930596 ?-? 3.389 8.760 3.06e+06 ga 114380 ?-? 3.389 8.825 3.44e+07 ga 927381 ?-? 3.320 8.760 2.37e+07 ga 751689 ?-? 3.323 8.708 7.63e+06 ga 213154 ?-? 3.952 8.826 2.17e+07 ga 679776 ?-? 3.946 8.708 2.25e+07 ga 567061 ?-? 3.836 8.830 1.35e+07 ga 439064 ?-? 4.116 8.887 2.80e+07 ga 1275874 ?-? 4.116 8.825 3.83e+06 ga 106602 ?-? 4.111 8.762 2.34e+06 ga 103749 ?-? 4.116 8.707 1.17e+07 ga 335383 ?-? 4.422 8.827 9.78e+06 ga 280186 ?-? 4.370 8.831 3.94e+07 ga 1287866 ?-? 4.426 8.758 4.13e+06 ga 115028 ?-? 4.512 8.826 1.11e+07 ga 342135 ?-? 4.512 8.760 6.87e+07 ga 3148142 ?-? 4.511 8.709 3.44e+06 ga 124786 ?-? 4.660 8.760 4.09e+07 ga 1842780 ?-? 4.621 8.887 4.30e+06 ga 176086 ?-? 8.887 4.415 5.99e+06 ga 210554 ?-? 8.885 4.387 7.22e+06 ga 212535 ?-? 2.797 8.759 3.35e+06 ga 83878 ?-? 2.895 8.757 2.49e+06 ga 89839 ?-? 0.952 7.909 4.65e+06 ga 173705 ?-? 0.790 7.907 4.85e+07 ga 1722570 ?-? 0.745 7.904 2.78e+06 ga 148715 ?-? 1.543 8.251 2.91e+07 ga 780564 ?-? 1.534 8.395 5.48e+07 ga 1476994 ?-? 1.531 8.317 6.57e+06 ga 142835 ?-? 1.531 8.214 1.14e+07 ga 257608 ?-? 1.534 8.124 9.34e+06 ga 205454 ?-? 1.472 8.125 3.18e+07 ga 1327546 ?-? 1.467 8.337 8.44e+06 ga 196036 ?-? 1.444 8.252 6.44e+06 ga 213628 ?-? 1.432 8.070 7.28e+07 ga 1520924 ?-? 1.427 8.392 6.34e+06 ga 286218 ?-? 1.425 8.322 6.42e+06 ga 206658 ?-? 1.426 8.221 3.55e+07 ga 857290 ?-? 1.425 8.126 4.83e+06 ga 170269 ?-? 1.371 8.392 6.93e+06 ga 170367 ?-? 1.369 8.337 3.12e+07 ga 772551 ?-? 1.367 8.252 1.52e+07 ga 387186 ?-? 1.368 8.214 7.99e+06 ga 155470 ?-? 1.361 8.125 6.36e+07 ga 2590506 ?-? 1.273 8.217 1.17e+07 ga 261508 ?-? 1.257 8.094 3.74e+06 ga 77078 ?-? 1.252 8.064 8.58e+06 ga 196107 ?-? 1.219 8.337 1.83e+07 ga 486550 ?-? 1.600 8.222 4.72e+06 ga 92905 ?-? 1.285 8.125 9.75e+06 ga 229129 ?-? 1.392 7.904 1.42e+07 ga 303128 ?-? 1.356 7.907 3.85e+06 ga 220526 ?-? 1.275 7.909 1.02e+07 ga 238110 ?-? 1.621 7.909 5.65e+06 ga 120298 ?-? 1.529 7.907 8.85e+07 ga 2672805 ?-? 1.441 7.902 8.07e+07 ga 2823781 ?-? 1.605 8.064 5.64e+06 ga 137987 ?-? 1.279 7.780 2.82e+06 ga 102219 ?-? 1.253 7.700 1.37e+07 ga 300192 ?-? 1.370 7.700 1.23e+07 ga 298935 ?-? 1.370 7.589 5.61e+06 ga 160215 ?-? 1.302 7.592 2.81e+07 ga 634321 ?-? 1.373 7.776 8.24e+06 ga 163796 ?-? 1.368 7.811 7.99e+06 ga 207553 ?-? 1.394 7.750 1.56e+06 ga 97061 ?-? 1.460 7.751 2.31e+07 ga 495168 ?-? 1.524 7.780 7.11e+07 ga 3295052 ?-? 1.473 7.812 5.90e+07 ga 2165147 ?-? 1.703 7.753 1.98e+07 ga 480144 ?-? 1.650 7.755 3.01e+07 ga 738557 ?-? 1.632 7.700 1.10e+07 ga 203111 ?-? 1.700 7.704 5.64e+06 ga 125759 ?-? 1.457 7.572 5.46e+06 ga 121472 ?-? 1.535 7.591 1.12e+07 ga 307838 ?-? 1.375 7.502 5.49e+06 ga 125935 ?-? 1.253 7.506 2.08e+07 ga 683839 ?-? 1.445 7.480 6.64e+06 ga 135903 ?-? 1.697 7.504 3.85e+06 ga 146312 ?-? 1.625 7.479 4.12e+07 ga 1069089 ?-? 1.597 7.555 3.80e+06 ga 98251 ?-? 1.826 7.479 3.57e+07 ga 995084 ?-? 1.783 7.592 1.17e+07 ga 297195 ?-? 1.698 8.063 2.99e+07 ga 777748 ?-? 1.735 8.222 5.59e+07 ga 1019438 ?-? 1.705 8.318 5.69e+06 ga 123215 ?-? 1.702 8.393 9.45e+06 ga 225268 ?-? 1.682 8.251 1.20e+07 ga 268722 ?-? 1.868 8.252 3.64e+07 ga 1076649 ?-? 1.809 8.251 2.64e+07 ga 773203 ?-? 2.001 8.393 3.04e+07 ga 826417 ?-? 1.941 8.393 4.31e+07 ga 1241622 ?-? 1.867 8.393 2.34e+07 ga 507729 ?-? 1.808 8.393 1.60e+07 ga 494771 ?-? 2.002 8.319 1.98e+07 ga 540858 ?-? 1.944 8.319 1.40e+07 ga 387066 ?-? 1.843 8.103 7.80e+06 ga 184410 ?-? 1.784 8.125 3.49e+07 ga 966996 ?-? 1.927 7.910 3.01e+07 ga 1022179 ?-? 1.924 7.779 1.83e+07 ga 619880 ?-? 1.875 7.779 1.13e+07 ga 404564 ?-? 1.874 7.910 5.05e+07 ga 1095735 ?-? 1.964 7.700 5.41e+07 ga 1236539 ?-? 1.961 7.479 4.52e+06 ga 116683 ?-? 2.072 7.701 3.76e+07 ga 1018067 ?-? 2.082 7.557 4.58e+06 ga 96215 ?-? 2.063 7.592 1.16e+07 ga 278858 ?-? 2.067 7.506 6.34e+06 ga 193149 ?-? 2.078 8.093 5.61e+07 ga 1173698 ?-? 2.062 8.124 2.47e+07 ga 623836 ?-? 2.019 8.103 3.41e+07 ga 931682 ?-? 1.966 8.093 1.99e+07 ga 472577 ?-? 2.106 8.319 5.33e+07 ga 1216558 ?-? 2.108 8.220 2.07e+07 ga 379087 ?-? 2.181 8.092 3.54e+07 ga 1013945 ?-? 2.290 8.319 7.90e+06 ga 221492 ?-? 2.390 8.319 9.51e+06 ga 261390 ?-? 2.446 8.397 4.58e+07 ga 1011105 ?-? 2.444 8.210 1.01e+07 ga 202517 ?-? 2.447 8.093 1.94e+07 ga 386862 ?-? 2.648 8.252 5.38e+07 ga 1694248 ?-? 2.538 8.252 3.34e+07 ga 1203469 ?-? 2.668 8.104 2.66e+07 ga 691547 ?-? 2.528 8.093 2.44e+07 ga 555669 ?-? 2.659 7.906 4.24e+06 ga 124827 ?-? 2.648 7.754 2.69e+07 ga 605363 ?-? 2.539 7.752 1.73e+07 ga 399625 ?-? 2.532 7.710 4.72e+06 ga 119075 ?-? 2.883 7.755 2.20e+07 ga 611244 ?-? 2.883 7.712 1.39e+07 ga 373709 ?-? 2.777 7.755 3.22e+07 ga 836483 ?-? 2.776 7.712 2.97e+07 ga 688809 ?-? 2.929 7.910 5.21e+06 ga 105840 ?-? 2.809 8.103 5.36e+07 ga 1281301 ?-? 2.645 8.394 3.14e+06 ga 93958 ?-? 2.920 8.396 3.01e+07 ga 619398 ?-? 2.963 8.221 2.40e+07 ga 782514 ?-? 2.938 8.252 4.85e+06 ga 106291 ?-? 3.007 8.104 3.19e+06 ga 113040 ?-? 3.013 7.907 2.63e+07 ga 779817 ?-? 2.918 7.592 1.37e+07 ga 308283 ?-? 2.872 7.571 1.04e+07 ga 342327 ?-? 2.658 7.571 1.86e+07 ga 748168 ?-? 2.657 7.479 5.11e+06 ga 181285 ?-? 2.960 7.444 3.40e+06 ga 127775 ?-? 2.960 7.338 4.62e+06 ga 158157 ?-? 2.657 7.282 3.24e+07 ga 837548 ?-? 2.652 7.224 1.14e+07 ga 287937 ?-? 2.649 7.125 1.30e+07 ga 364064 ?-? 2.657 6.904 8.59e+06 ga 276960 ?-? 2.649 7.009 3.05e+06 ga 141894 ?-? 2.927 6.887 5.99e+06 ga 121657 ?-? 2.877 6.904 5.33e+06 ga 181326 ?-? 3.020 7.005 6.09e+07 ga 1789476 ?-? 2.921 7.007 1.54e+07 ga 365437 ?-? 2.810 7.085 2.28e+07 ga 765008 ?-? 2.929 7.126 1.49e+07 ga 287448 ?-? 2.898 7.084 3.54e+07 ga 742602 ?-? 3.018 7.122 1.10e+07 ga 323233 ?-? 3.009 7.203 7.62e+07 ga 2483314 ?-? 2.923 7.202 1.45e+07 ga 283934 ?-? 2.884 7.189 6.71e+06 ga 224236 ?-? 2.964 7.264 2.68e+07 ga 676079 ?-? 2.872 7.283 1.43e+07 ga 352585 ?-? 2.803 7.238 1.07e+07 ga 215006 ?-? 2.784 7.191 1.12e+07 ga 242499 ?-? 2.807 7.116 7.94e+06 ga 150901 ?-? 2.539 7.224 5.83e+06 ga 170370 ?-? 2.447 7.202 9.67e+06 ga 219432 ?-? 2.538 7.125 3.28e+06 ga 318397 ?-? 2.534 7.003 5.36e+06 ga 181861 ?-? 2.446 7.001 8.27e+06 ga 260586 ?-? 2.526 7.555 7.60e+06 ga 316982 ?-? 2.446 7.591 1.52e+07 ga 325338 ?-? 2.445 7.556 1.31e+07 ga 513003 ?-? 2.334 7.506 1.42e+07 ga 581821 ?-? 2.180 7.711 1.29e+07 ga 273470 ?-? 2.069 7.342 7.81e+06 ga 187104 ?-? 2.070 7.125 7.70e+06 ga 195036 ?-? 2.068 7.226 6.73e+06 ga 138638 ?-? 2.063 7.006 5.79e+06 ga 155108 ?-? 1.964 7.341 2.65e+07 ga 795626 ?-? 1.967 7.224 1.62e+07 ga 372769 ?-? 1.967 7.126 2.04e+07 ga 566212 ?-? 1.967 7.008 6.94e+06 ga 252175 ?-? 1.837 7.341 4.40e+06 ga 102788 ?-? 1.821 7.273 6.25e+06 ga 115590 ?-? 1.842 7.202 2.57e+07 ga 692823 ?-? 1.822 7.006 6.03e+06 ga 128381 ?-? 1.732 6.886 5.15e+06 ga 100481 ?-? 1.687 6.883 1.37e+06 ga 82014 ?-? 1.697 7.004 6.38e+06 ga 152420 ?-? 1.596 7.002 3.59e+06 ga 113257 ?-? 1.695 7.128 2.38e+06 ga 245990 ?-? 1.647 7.126 1.55e+07 ga 291282 ?-? 1.700 7.225 2.22e+06 ga 93070 ?-? 1.650 7.221 5.39e+06 ga 113745 ?-? 1.697 7.341 3.95e+06 ga 85279 ?-? 1.624 7.342 9.51e+06 ga 245724 ?-? 1.697 7.413 2.82e+06 ga 93332 ?-? 1.843 6.747 4.00e+06 ga 90977 ?-? 1.841 6.699 3.06e+06 ga 95069 ?-? 1.733 6.746 6.40e+06 ga 153614 ?-? 1.695 6.746 2.91e+06 ga 124519 ?-? 1.536 6.696 9.56e+06 ga 199415 ?-? 1.535 6.745 1.03e+07 ga 209729 ?-? 1.626 6.609 4.55e+06 ga 102185 ?-? 1.443 6.610 4.25e+06 ga 144333 ?-? 1.435 6.745 7.99e+06 ga 144820 ?-? 1.369 6.744 4.39e+06 ga 106440 ?-? 1.374 6.697 4.54e+06 ga 103577 ?-? 1.302 6.692 5.31e+06 ga 110147 ?-? 1.256 6.609 5.18e+06 ga 132684 ?-? 1.535 6.887 4.92e+06 ga 128138 ?-? 1.437 6.890 7.21e+06 ga 152911 ?-? 1.366 6.886 7.35e+06 ga 140931 ?-? 1.448 7.006 1.25e+07 ga 401319 ?-? 1.405 7.005 2.29e+07 ga 480776 ?-? 1.296 7.005 1.72e+07 ga 479065 ?-? 1.242 7.007 7.84e+06 ga 191856 ?-? 1.223 7.085 6.23e+06 ga 181813 ?-? 1.265 7.123 1.06e+07 ga 201151 ?-? 1.456 7.126 1.59e+07 ga 327743 ?-? 1.408 7.120 1.21e+07 ga 224040 ?-? 1.374 7.085 7.19e+06 ga 193785 ?-? 1.533 7.007 1.03e+07 ga 243257 ?-? 1.535 7.125 6.60e+06 ga 149663 ?-? 1.542 7.227 5.76e+06 ga 180495 ?-? 1.535 7.205 6.76e+06 ga 168300 ?-? 1.536 7.266 4.63e+06 ga 94552 ?-? 1.455 7.226 7.33e+06 ga 140538 ?-? 1.442 7.282 1.60e+07 ga 476037 ?-? 1.440 7.341 6.06e+06 ga 164187 ?-? 1.380 7.230 4.33e+06 ga 129720 ?-? 1.369 7.204 8.40e+06 ga 205927 ?-? 1.266 7.226 5.69e+06 ga 114157 ?-? 1.228 7.203 7.62e+06 ga 142513 ?-? 1.251 7.341 1.51e+07 ga 301776 ?-? 1.374 7.416 4.38e+06 ga 88624 ?-? 0.943 7.755 9.15e+06 ga 369881 ?-? 0.945 7.702 8.51e+06 ga 243946 ?-? 0.793 7.780 4.32e+06 ga 151904 ?-? 0.758 7.700 1.02e+07 ga 218064 ?-? 0.963 7.480 1.79e+07 ga 448408 ?-? 0.940 7.556 5.79e+06 ga 266304 ?-? 0.899 7.556 3.42e+06 ga 174517 ?-? 0.900 7.503 2.45e+06 ga 97324 ?-? 0.754 7.418 5.74e+06 ga 120562 ?-? 0.753 7.479 9.40e+06 ga 385359 ?-? 0.714 7.416 2.14e+06 ga 102716 ?-? 0.789 7.263 4.96e+06 ga 100906 ?-? 0.788 7.200 3.22e+06 ga 93751 ?-? 0.783 7.338 3.43e+06 ga 109096 ?-? 0.794 7.124 4.30e+06 ga 83708 ?-? 0.757 7.005 4.91e+06 ga 126162 ?-? 0.754 7.117 3.41e+06 ga 145179 ?-? 0.945 7.005 2.28e+07 ga 750046 ?-? 0.901 7.004 1.84e+07 ga 598278 ?-? 0.944 7.124 2.00e+07 ga 654283 ?-? 0.938 7.088 9.72e+06 ga 225721 ?-? 0.900 7.124 7.31e+06 ga 202630 ?-? 0.962 7.201 3.30e+07 ga 891606 ?-? 0.964 7.268 3.90e+06 ga 117726 ?-? 0.950 7.341 1.01e+07 ga 194485 ?-? 0.896 7.342 3.45e+06 ga 125195 ?-? 0.519 7.700 3.97e+06 ga 111670 ?-? 0.518 7.480 1.10e+07 ga 346780 ?-? 0.522 7.224 3.11e+06 ga 99098 ?-? 0.518 7.124 1.10e+07 ga 353366 ?-? 0.517 7.006 2.71e+07 ga 809695 ?-? 0.641 7.085 9.54e+06 ga 207411 ?-? 0.640 7.202 4.21e+06 ga 109306 ?-? 0.964 8.101 3.95e+06 ga 141709 ?-? 1.318 8.125 4.31e+06 ga 282687 ?-? 1.801 8.318 4.55e+06 ga 97589 ?-? 2.342 8.104 3.04e+06 ga 95507 ?-? 2.333 8.062 3.19e+06 ga 92471 ?-? 0.899 7.591 2.89e+06 ga 122121 ?-? 0.942 7.418 3.05e+06 ga 102601 ?-? 1.640 7.011 4.79e+06 ga 129076 ?-? 1.775 7.002 3.01e+06 ga 86346 ?-? 2.876 7.478 5.15e+06 ga 121479 ?-? 2.803 7.504 1.01e+07 ga 244732 ?-? 2.779 7.414 6.03e+06 ga 143367 ?-? 1.963 6.610 1.24e+07 ga 328518 ?-? 1.703 6.416 6.77e+06 ga 137737 ?-? 1.371 6.470 4.25e+06 ga 95056 ?-? 1.275 6.413 4.66e+06 ga 100631 ?-? 1.536 6.416 1.82e+07 ga 451318 ?-? 1.452 6.412 6.22e+06 ga 142795 ?-? 0.953 6.884 6.63e+06 ga 217152 ?-? 0.818 6.887 8.96e+06 ga 214034 ?-? 0.808 6.743 1.13e+07 ga 207559 ?-? 0.954 6.745 2.17e+07 ga 601523 ?-? 0.950 6.699 1.01e+07 ga 236069 ?-? 0.906 6.700 2.19e+06 ga 112381 ?-? 0.943 6.610 4.18e+06 ga 154400 ?-? 0.897 6.610 3.66e+06 ga 160245 ?-? 0.947 6.417 1.11e+07 ga 376331 ?-? 0.901 6.415 2.32e+06 ga 107079 ?-? 0.790 6.417 7.98e+06 ga 211056 ?-? 0.637 6.696 5.15e+06 ga 94803 ?-? 0.781 6.742 5.11e+05 ga 164787 ?-? 2.446 6.694 8.88e+06 ga 197431 ?-? 2.648 6.743 4.29e+06 ga 99558 ?-? 2.540 6.742 7.61e+06 ga 178700 ?-? 2.446 6.743 4.34e+06 ga 97720 ?-? 3.017 6.695 2.96e+07 ga 799548 ?-? 2.925 6.743 8.18e+06 ga 179704 ?-? 2.919 6.696 1.05e+07 ga 236598 ?-? 2.919 6.415 4.28e+07 ga 1045001 ?-? 2.538 6.415 8.11e+06 ga 192102 ?-? 2.446 6.415 4.12e+07 ga 931546 ?-? 3.381 6.693 5.71e+06 ga 109113 ?-? 3.321 6.695 2.07e+07 ga 544228 ?-? 3.209 6.695 1.76e+07 ga 418254 ?-? 3.319 7.007 5.86e+06 ga 195582 ?-? 3.209 7.006 6.20e+07 ga 1594902 ?-? 3.388 7.201 7.21e+07 ga 1632942 ?-? 3.323 7.201 1.49e+07 ga 325596 ?-? 3.204 7.203 5.15e+06 ga 120982 ?-? 3.196 7.339 4.39e+06 ga 146136 ?-? 3.195 7.264 2.02e+07 ga 683398 ?-? 3.237 7.506 2.77e+07 ga 1034009 ?-? 3.237 7.416 1.88e+07 ga 564438 ?-? 3.195 7.444 2.78e+06 ga 130469 ?-? 3.194 7.481 5.20e+06 ga 122902 ?-? 3.460 7.506 1.67e+07 ga 663306 ?-? 3.460 7.416 3.47e+07 ga 939824 ?-? 3.389 7.910 3.13e+07 ga 887841 ?-? 3.319 7.905 5.93e+06 ga 146325 ?-? 3.211 7.902 2.58e+07 ga 840972 ?-? 3.237 8.063 3.00e+07 ga 840680 ?-? 3.194 8.221 1.29e+07 ga 437003 ?-? 3.460 8.063 1.99e+07 ga 536043 ?-? 3.579 8.093 1.05e+07 ga 359674 ?-? 3.624 7.907 2.38e+07 ga 858026 ?-? 3.578 7.750 4.84e+06 ga 118830 ?-? 3.579 7.701 1.88e+07 ga 613308 ?-? 3.319 8.338 1.09e+07 ga 378222 ?-? 3.621 8.396 1.32e+07 ga 435389 ?-? 3.579 7.224 1.64e+07 ga 394879 ?-? 3.581 7.127 1.74e+07 ga 483307 ?-? 3.580 7.009 4.62e+06 ga 190195 ?-? 3.209 7.121 1.18e+07 ga 297547 ?-? 3.951 6.416 1.88e+07 ga 554719 ?-? 3.758 6.475 4.11e+06 ga 106642 ?-? 3.994 6.610 1.74e+07 ga 706939 ?-? 3.835 6.609 4.58e+06 ga 140316 ?-? 4.000 6.744 1.08e+07 ga 327318 ?-? 3.954 6.748 6.32e+06 ga 156656 ?-? 3.950 6.695 6.50e+06 ga 168969 ?-? 3.758 7.113 3.88e+06 ga 139775 ?-? 3.836 7.341 4.97e+06 ga 241438 ?-? 3.996 7.006 1.65e+07 ga 487441 ?-? 3.998 6.886 6.98e+06 ga 224361 ?-? 3.948 7.006 3.12e+07 ga 935759 ?-? 4.117 6.905 4.52e+06 ga 192764 ?-? 4.110 7.000 3.28e+06 ga 104564 ?-? 4.114 7.284 9.51e+06 ga 251224 ?-? 4.112 7.201 3.06e+06 ga 98691 ?-? 3.995 7.341 1.38e+07 ga 548520 ?-? 3.995 7.282 1.16e+07 ga 294306 ?-? 3.998 7.123 2.92e+06 ga 142766 ?-? 3.951 7.202 2.21e+07 ga 902552 ?-? 3.951 7.121 6.93e+06 ga 198822 ?-? 3.761 7.416 1.96e+07 ga 652727 ?-? 3.812 7.478 5.06e+06 ga 119847 ?-? 3.996 7.481 6.49e+06 ga 203267 ?-? 3.948 7.480 8.15e+06 ga 209329 ?-? 3.894 7.591 1.54e+07 ga 420822 ?-? 4.116 7.572 1.55e+07 ga 448179 ?-? 4.098 7.594 1.08e+07 ga 366441 ?-? 4.116 7.812 4.01e+07 ga 1411952 ?-? 4.114 7.711 1.31e+07 ga 453549 ?-? 4.111 7.906 4.07e+07 ga 1254799 ?-? 4.107 7.780 3.90e+07 ga 1412509 ?-? 3.996 7.902 3.25e+07 ga 1200411 ?-? 3.952 7.906 2.83e+07 ga 896719 ?-? 3.950 7.779 3.69e+06 ga 103300 ?-? 3.837 7.700 1.06e+07 ga 384215 ?-? 3.806 7.812 9.92e+06 ga 351900 ?-? 3.760 7.811 9.49e+06 ga 359783 ?-? 3.759 7.752 8.70e+06 ga 252311 ?-? 3.761 7.703 1.92e+07 ga 508904 ?-? 3.958 8.069 2.37e+07 ga 646754 ?-? 3.891 8.070 2.00e+07 ga 687027 ?-? 3.841 8.063 1.59e+07 ga 347706 ?-? 3.837 8.093 4.82e+06 ga 155406 ?-? 3.999 8.252 2.70e+07 ga 1140726 ?-? 3.958 8.233 4.02e+07 ga 1018118 ?-? 3.893 8.214 8.67e+07 ga 1900997 ?-? 3.995 8.317 5.01e+06 ga 119200 ?-? 3.808 8.337 2.61e+07 ga 1065633 ?-? 4.000 8.393 3.98e+07 ga 1645239 ?-? 3.890 8.395 6.99e+06 ga 134139 ?-? 4.111 8.251 9.99e+06 ga 300709 ?-? 4.115 8.097 4.15e+07 ga 1266344 ?-? 4.105 8.393 1.00e+07 ga 230156 ?-? 4.110 8.337 3.40e+07 ga 1516899 ?-? 4.100 8.210 4.42e+07 ga 1222943 ?-? 4.222 8.221 4.52e+07 ga 1095034 ?-? 4.207 8.319 5.81e+07 ga 1642934 ?-? 4.199 8.394 3.22e+07 ga 1221943 ?-? 4.202 8.070 6.50e+06 ga 131560 ?-? 4.332 8.222 5.34e+07 ga 1505018 ?-? 4.281 8.220 4.21e+07 ga 1348307 ?-? 4.305 8.398 2.38e+07 ga 721283 ?-? 4.387 8.319 8.75e+06 ga 298767 ?-? 4.387 8.251 1.16e+07 ga 386832 ?-? 4.279 8.070 2.15e+07 ga 819799 ?-? 4.424 8.097 1.69e+07 ga 429616 ?-? 4.428 8.063 2.68e+07 ga 847580 ?-? 4.365 8.062 5.45e+06 ga 171842 ?-? 4.512 8.126 1.70e+07 ga 1204653 ?-? 4.512 8.104 3.29e+07 ga 1232770 ?-? 4.510 8.337 6.94e+06 ga 250454 ?-? 4.576 8.219 1.94e+07 ga 846961 ?-? 4.660 8.338 2.27e+07 ga 1071084 ?-? 4.618 8.318 4.09e+06 ga 125384 ?-? 4.612 8.393 1.13e+07 ga 497584 ?-? 4.658 8.125 1.15e+07 ga 385115 ?-? 4.612 8.099 4.79e+06 ga 124670 ?-? 4.721 8.125 6.81e+07 ga 2758707 ?-? 4.511 7.910 9.79e+06 ga 328509 ?-? 4.425 7.911 4.31e+06 ga 144512 ?-? 4.348 7.909 2.55e+07 ga 961278 ?-? 4.512 7.779 1.61e+07 ga 629553 ?-? 4.510 7.811 3.72e+06 ga 109598 ?-? 4.425 7.703 4.67e+06 ga 143010 ?-? 4.390 7.750 1.91e+07 ga 482582 ?-? 4.346 7.779 1.06e+07 ga 472945 ?-? 4.612 7.752 1.95e+07 ga 613550 ?-? 4.612 7.712 1.96e+07 ga 669407 ?-? 4.659 7.812 5.91e+06 ga 247744 ?-? 4.722 7.591 2.72e+07 ga 901481 ?-? 4.424 7.506 7.95e+06 ga 348798 ?-? 4.425 7.415 1.42e+07 ga 503582 ?-? 4.360 7.478 2.13e+07 ga 596993 ?-? 4.346 7.592 3.41e+07 ga 1237323 ?-? 4.574 7.443 1.27e+07 ga 651580 ?-? 4.686 7.480 1.51e+07 ga 487278 ?-? 4.686 7.283 1.90e+07 ga 622924 ?-? 4.576 7.265 1.71e+07 ga 573132 ?-? 4.573 7.340 3.01e+06 ga 126660 ?-? 4.574 7.137 3.58e+06 ga 154986 ?-? 4.513 7.202 1.78e+07 ga 609324 ?-? 4.422 7.199 1.03e+07 ga 247987 ?-? 4.421 7.084 6.10e+06 ga 221031 ?-? 4.347 7.201 2.35e+07 ga 695247 ?-? 3.758 8.337 2.81e+07 ga 1125995 ?-? 3.949 8.098 2.39e+06 ga 108765 ?-? 4.344 8.397 5.63e+06 ga 269261 ?-? 4.303 6.742 5.24e+06 ga 100810 ?-? 4.509 6.695 3.67e+06 ga 103426 ?-? 4.304 6.415 3.50e+07 ga 1022806 ?-? 3.021 5.900 3.95e+06 ga 98712 ?-? 3.208 5.898 4.88e+06 ga 110624 ?-? 5.896 7.123 5.30e+06 ga 93890 ?-? 5.895 6.695 5.60e+07 ga 1113216 ?-? 5.894 7.203 1.29e+07 ga 252135 ?-? 5.891 7.005 1.35e+07 ga 321725 ?-? 6.692 8.760 4.75e+06 ga 146462 ?-? 6.693 8.710 4.57e+06 ga 149081 ?-? 7.003 8.708 8.94e+06 ga 286876 ?-? 6.414 8.396 2.14e+07 ga 717561 ?-? 6.412 8.214 3.50e+06 ga 115687 ?-? 6.468 8.064 1.21e+07 ga 277304 ?-? 6.412 7.908 4.91e+06 ga 161724 ?-? 6.467 7.700 2.69e+07 ga 580982 ?-? 6.469 7.419 3.44e+06 ga 105574 ?-? 6.413 7.203 1.78e+07 ga 498272 ?-? 6.414 7.125 1.39e+07 ga 378540 ?-? 6.413 6.884 1.96e+07 ga 619476 ?-? 6.411 7.007 7.15e+06 ga 274338 ?-? 6.414 6.743 9.99e+07 ga 3272745 ?-? 6.609 7.342 1.85e+08 ga 7328314 ?-? 6.695 7.203 1.54e+08 ga 6049935 ?-? 6.743 6.884 1.97e+08 ga 6172309 ?-? 7.004 7.122 2.94e+08 ga 9853224 ?-? 7.008 7.221 4.00e+07 ga 1412765 ?-? 7.123 7.225 3.91e+08 ga 9422418 ?-? 7.115 7.411 6.35e+07 ga 2330303 ?-? 6.903 7.571 2.63e+08 ga 12146482 ?-? 6.999 7.556 2.23e+08 ga 11188016 ?-? 7.189 7.755 1.79e+08 ga 6966236 ?-? 7.003 7.903 1.16e+07 ga 394523 ?-? 7.282 7.903 2.54e+07 ga 786082 ?-? 7.200 7.909 1.68e+07 ga 540518 ?-? 7.343 7.902 4.05e+06 ga 174338 ?-? 6.743 8.251 4.97e+06 ga 160992 ?-? 6.741 8.223 2.99e+06 ga 90007 ?-? 6.692 7.905 3.65e+06 ga 115808 ?-? 6.737 8.393 3.10e+06 ga 96750 ?-? 7.200 8.825 1.15e+07 ga 333625 ?-? 7.200 8.760 1.10e+07 ga 369879 ?-? 7.281 8.706 3.71e+06 ga 101070 ?-? 7.198 8.395 4.63e+06 ga 137362 ?-? 7.125 8.252 5.91e+06 ga 168178 ?-? 7.128 8.218 4.66e+06 ga 123550 ?-? 7.260 8.220 9.42e+06 ga 279644 ?-? 7.225 8.251 6.66e+06 ga 228877 ?-? 7.201 8.214 2.20e+06 ga 103809 ?-? 7.342 8.219 3.28e+06 ga 101354 ?-? 7.420 8.065 7.59e+06 ga 191848 ?-? 7.506 8.063 2.44e+07 ga 801138 ?-? 7.592 8.126 6.88e+06 ga 202030 ?-? 7.590 8.210 3.44e+07 ga 1080703 ?-? 7.592 8.396 7.28e+06 ga 184786 ?-? 7.479 7.901 5.63e+06 ga 228124 ?-? 7.423 7.753 1.01e+07 ga 281706 ?-? 7.782 7.909 8.52e+07 ga 2212513 ?-? 7.715 7.902 1.35e+07 ga 352537 ?-? 7.759 8.093 8.32e+06 ga 312032 ?-? 7.761 8.066 6.76e+06 ga 201187 ?-? 7.704 8.093 4.44e+07 ga 1329138 ?-? 7.805 8.125 9.44e+06 ga 225973 ?-? 7.813 8.068 7.20e+06 ga 161702 ?-? 7.907 8.212 1.53e+07 ga 369316 ?-? 7.782 8.214 8.08e+06 ga 148240 ?-? 7.754 8.252 1.01e+07 ga 347825 ?-? 7.811 8.337 3.24e+07 ga 1122663 ?-? 7.907 8.396 4.46e+07 ga 1350536 ?-? 7.904 8.338 5.92e+06 ga 147541 ?-? 8.070 8.225 5.52e+07 ga 1331960 ?-? 8.260 8.391 3.46e+07 ga 828527 ?-? 8.219 8.318 4.77e+07 ga 1442169 ?-? 8.212 8.396 5.90e+07 ga 1439375 ?-? 8.326 8.392 8.68e+07 ga 1743766 ?-? 7.908 8.759 4.23e+06 ga 117479 ?-? 7.903 8.709 2.24e+07 ga 639759 ?-? 7.810 8.760 4.48e+06 ga 134567 ?-? 7.809 8.708 2.69e+07 ga 800276 ?-? 7.908 8.826 2.12e+07 ga 644728 ?-? 8.124 8.760 5.99e+06 ga 175421 ?-? 8.103 8.887 3.03e+07 ga 1199716 ?-? 8.104 8.825 3.12e+07 ga 1014804 ?-? 7.905 8.888 2.55e+06 ga 100828 ?-? 8.335 8.760 2.49e+07 ga 812721 ?-? 8.334 8.706 4.96e+06 ga 130866 ?-? 7.441 8.220 1.19e+07 ga 430412 ?-? 7.345 8.068 3.33e+06 ga 112128 ?-? 7.239 7.499 9.76e+07 ga 3121470 ?-? 7.284 7.480 3.12e+07 ga 918797 ?-? 7.136 7.442 1.43e+08 ga 9380984 ?-? 7.123 7.497 1.82e+07 ga 612894 ?-? 7.131 7.755 1.75e+07 ga 521325 ?-? 7.129 7.699 3.23e+06 ga 125358 ?-? 7.270 7.337 6.78e+08 ga 25915940 ?-? 6.744 7.418 8.59e+06 ga 278247 ?-? 6.610 7.481 4.12e+06 ga 112641 ?-? 6.693 7.124 1.18e+07 ga 269114 ?-? 6.698 7.005 2.77e+07 ga 649143 ?-? 6.468 7.506 4.38e+06 ga 124373 ?-? 8.059 8.830 9.87e+06 ga 226875 ?-? 4.726 0.900 2.86e+06 ga 116187 ?-? 4.717 1.363 2.06e+07 ga 458139 ?-? 4.721 1.299 1.07e+07 ga 314716 ?-? 4.723 1.472 6.91e+06 ga 221413 ?-? 4.722 1.534 5.30e+06 ga 149687 ?-? 4.722 1.783 2.16e+07 ga 670826 ?-? 4.720 2.063 2.35e+07 ga 842841 ?-? 4.685 2.662 2.47e+07 ga 882663 ?-? 4.615 4.195 4.56e+06 ga 136203 ?-? 4.617 4.256 6.06e+06 ga 182237 ?-? 4.658 4.511 3.07e+07 ga 888166 ?-? 4.398 4.621 1.26e+07 ga 379535 ?-? 4.108 4.621 8.01e+06 ga 388435 ?-? 4.684 2.873 3.59e+07 ga 1 ?-? 4.612 1.998 1.51e+07 ga 447910 ?-? 4.612 1.948 1.05e+07 ga 396513 ?-? 4.511 1.874 7.04e+06 ga 192902 ?-? 4.510 1.919 5.23e+06 ga 145696 ?-? 4.613 1.704 6.71e+06 ga 176262 ?-? 4.687 1.440 4.60e+06 ga 143580 ?-? 4.659 1.363 6.97e+07 ga 3071449 ?-? 4.512 1.363 5.94e+07 ga 2586150 ?-? 4.512 1.473 3.64e+06 ga 109750 ?-? 4.662 1.473 3.47e+06 ga 113341 ?-? 4.510 1.526 5.78e+07 ga 1392486 ?-? 4.514 1.302 3.77e+06 ga 127873 ?-? 4.512 0.958 3.78e+06 ga 158598 ?-? 4.509 0.792 4.30e+06 ga 204132 ?-? 4.363 0.519 8.46e+06 ga 274292 ?-? 4.359 0.753 6.73e+07 ga 2445380 ?-? 4.281 0.785 3.15e+07 ga 1246433 ?-? 4.274 0.824 8.96e+06 ga 270666 ?-? 3.950 0.520 2.97e+07 ga 940112 ?-? 3.950 0.792 8.16e+06 ga 281892 ?-? 3.950 0.756 7.17e+06 ga 273557 ?-? 3.811 0.752 2.02e+07 ga 692302 ?-? 3.765 0.778 8.29e+06 ga 178625 ?-? 3.762 0.744 1.48e+07 ga 324149 ?-? 3.759 0.580 3.17e+06 ga 99658 ?-? 3.622 0.793 5.09e+07 ga 2071186 ?-? 3.579 0.520 8.11e+06 ga 247795 ?-? 3.952 0.955 2.35e+07 ga 857247 ?-? 3.950 0.900 1.05e+07 ga 416680 ?-? 3.837 0.940 3.75e+07 ga 979044 ?-? 3.834 0.896 1.61e+07 ga 482878 ?-? 3.754 0.942 4.30e+06 ga 146445 ?-? 3.580 0.947 6.09e+06 ga 199275 ?-? 4.386 0.944 6.79e+07 ga 1490414 ?-? 4.317 0.945 4.46e+06 ga 198593 ?-? 4.255 0.974 3.12e+07 ga 1259149 ?-? 4.367 0.899 4.17e+06 ga 120477 ?-? 1.271 4.348 2.66e+07 ga 483212 ?-? 1.256 4.374 1.66e+07 ga 468229 ?-? 4.388 1.459 1.96e+07 ga 496662 ?-? 4.348 1.363 1.72e+07 ga 404396 ?-? 4.327 1.422 1.32e+07 ga 349800 ?-? 4.278 1.427 4.17e+07 ga 1180445 ?-? 4.209 1.354 5.22e+06 ga 110402 ?-? 4.203 1.422 1.47e+07 ga 356399 ?-? 3.950 1.302 7.00e+06 ga 230921 ?-? 4.000 1.368 1.23e+07 ga 395979 ?-? 3.994 1.443 1.10e+08 ga 3100110 ?-? 3.951 1.410 1.25e+07 ga 248335 ?-? 3.945 1.475 5.15e+06 ga 161528 ?-? 4.114 1.366 1.15e+07 ga 330436 ?-? 4.117 1.470 1.16e+08 ga 2892683 ?-? 4.111 1.440 3.58e+07 ga 1412973 ?-? 4.199 1.527 1.32e+07 ga 300473 ?-? 4.103 1.523 1.17e+08 ga 3202750 ?-? 4.001 1.539 9.42e+06 ga 321715 ?-? 3.950 1.531 1.36e+07 ga 372372 ?-? 4.331 1.530 1.61e+07 ga 405218 ?-? 4.360 1.627 3.92e+07 ga 708301 ?-? 4.336 1.600 2.31e+07 ga 537585 ?-? 4.386 1.649 1.42e+07 ga 530878 ?-? 4.381 1.701 1.48e+07 ga 350664 ?-? 4.428 1.695 1.00e+06 ga 108737 ?-? 4.330 1.738 3.50e+07 ga 954326 ?-? 4.200 1.703 1.00e+07 ga 227512 ?-? 4.112 1.650 2.16e+06 ga 117480 ?-? 4.111 1.683 3.57e+06 ga 130575 ?-? 4.111 1.621 3.49e+06 ga 133473 ?-? 3.946 1.629 3.11e+06 ga 104486 ?-? 4.000 1.742 4.74e+06 ga 134402 ?-? 3.998 1.683 9.12e+06 ga 223766 ?-? 3.999 1.862 1.54e+07 ga 422464 ?-? 3.997 1.809 2.26e+07 ga 665949 ?-? 3.948 1.833 2.70e+07 ga 739345 ?-? 4.114 1.878 1.43e+07 ga 470304 ?-? 4.110 1.815 5.48e+06 ga 198976 ?-? 4.256 1.844 4.69e+07 ga 1937167 ?-? 4.196 1.838 3.27e+06 ga 110992 ?-? 4.353 1.838 1.34e+07 ga 317285 ?-? 4.345 1.880 2.54e+07 ga 641755 ?-? 4.346 1.924 2.32e+07 ga 639073 ?-? 4.197 2.002 2.28e+07 ga 707721 ?-? 4.198 1.950 2.49e+07 ga 586217 ?-? 4.114 1.921 1.10e+07 ga 370723 ?-? 4.118 2.026 4.28e+07 ga 1358850 ?-? 4.113 2.179 1.72e+07 ga 527466 ?-? 4.112 2.088 2.94e+07 ga 920405 ?-? 4.224 2.115 3.09e+07 ga 835655 ?-? 4.428 2.179 7.09e+06 ga 238867 ?-? 4.426 2.088 8.43e+06 ga 276229 ?-? 4.385 2.118 1.22e+07 ga 290499 ?-? 4.371 2.073 1.69e+07 ga 381532 ?-? 4.371 2.336 4.16e+07 ga 1281316 ?-? 4.224 2.385 1.18e+07 ga 303567 ?-? 4.222 2.291 1.32e+07 ga 318172 ?-? 4.114 2.440 1.38e+07 ga 517395 ?-? 4.116 2.410 1.82e+07 ga 536630 ?-? 4.117 2.344 1.67e+07 ga 518336 ?-? 4.113 2.525 1.23e+07 ga 428187 ?-? 4.430 2.528 3.14e+06 ga 124312 ?-? 4.389 2.548 2.34e+07 ga 741873 ?-? 4.389 2.644 1.90e+07 ga 474708 ?-? 4.117 2.659 1.11e+07 ga 338914 ?-? 4.114 2.678 4.99e+06 ga 391559 ?-? 4.423 2.726 2.28e+07 ga 977600 ?-? 4.613 2.782 2.59e+07 ga 669007 ?-? 4.424 3.020 9.43e+06 ga 305050 ?-? 4.427 2.997 6.69e+06 ga 301890 ?-? 4.117 2.865 6.98e+06 ga 332702 ?-? 4.109 2.928 2.82e+06 ga 145595 ?-? 4.109 2.890 2.64e+06 ga 130360 ?-? 3.951 3.020 4.52e+07 ga 1312864 ?-? 3.950 3.236 4.93e+06 ga 215483 ?-? 3.809 3.192 8.10e+07 ga 2537466 ?-? 3.759 2.877 7.71e+06 ga 313130 ?-? 4.360 3.190 3.72e+07 ga 853537 ?-? 3.196 4.573 6.38e+06 ga 350995 ?-? 3.238 4.425 3.76e+07 ga 1084086 ?-? 3.460 4.426 4.03e+07 ga 1135806 ?-? 3.388 4.427 1.79e+07 ga 338168 ?-? 3.951 3.383 2.15e+07 ga 645361 ?-? 4.360 3.809 7.67e+07 ga 2088650 ?-? 4.110 3.805 3.75e+07 ga 1906527 ?-? 4.110 3.762 4.73e+07 ga 1915197 ?-? 4.395 4.101 1.40e+08 ga 4331723 ?-? 4.099 3.898 1.58e+08 ga 1 ?-? 4.305 2.916 2.41e+07 ga 1 ?-? 4.611 2.883 2.67e+07 ga 1 ?-? 4.513 2.810 3.81e+07 ga 1 ?-? 4.424 2.779 4.12e+07 ga 1 ?-? 4.511 2.668 4.33e+07 ga 1 ?-? 4.303 2.437 1.93e+07 ga 1 ?-? 3.836 1.698 4.23e+07 ga 1150118 ?-? 3.812 1.609 2.49e+07 ga 561775 ?-? 4.360 0.974 1.35e+07 ga 334250 ?-? 1.253 3.838 6.18e+06 ga 171378 ?-? 1.249 3.814 8.72e+06 ga 184788 ?-? 1.255 3.585 1.48e+07 ga 309871 ?-? 1.445 3.805 1.08e+07 ga 202643 ?-? 1.374 3.808 1.52e+07 ga 316495 ?-? 1.443 3.763 1.37e+06 ga 203283 ?-? 1.371 3.761 3.61e+07 ga 729996 ?-? 1.640 3.593 4.24e+06 ga 107144 ?-? 1.636 3.567 5.41e+06 ga 118577 ?-? 3.838 1.970 1.79e+07 ga 532085 ?-? 3.814 2.065 3.28e+07 ga 710909 ?-? 3.578 2.073 1.37e+07 ga 311239 ?-? 3.577 1.968 2.87e+07 ga 734237 ?-? 3.389 1.843 6.17e+06 ga 145961 ?-? 3.807 2.332 5.78e+06 ga 156486 ?-? 3.758 2.788 9.11e+06 ga 275286 ?-? 3.944 3.194 1.29e+07 ga 1 ?-? 3.953 2.997 1.78e+07 ga 926922 ?-? 2.805 4.257 7.76e+06 ga 147129 ?-? 2.781 4.106 8.42e+06 ga 158241 ?-? 2.724 4.108 5.28e+06 ga 186375 ?-? 2.655 3.997 4.76e+06 ga 126363 ?-? 4.115 2.636 3.11e+06 ga 259097 ?-? 1.426 3.838 2.84e+06 ga 113884 ?-? 3.621 1.538 2.08e+07 ga 1 ?-? 3.205 0.519 6.03e+06 ga 167343 ?-? 3.320 0.641 5.93e+06 ga 136141 ?-? 3.193 0.753 2.20e+07 ga 742574 ?-? 3.020 0.521 2.89e+06 ga 102323 ?-? 2.899 0.648 3.83e+06 ga 116820 ?-? 2.811 0.638 5.02e+06 ga 204518 ?-? 2.804 0.585 4.42e+06 ga 120262 ?-? 2.805 0.752 8.48e+06 ga 246369 ?-? 2.807 0.721 5.44e+06 ga 132226 ?-? 3.387 0.960 2.70e+06 ga 129187 ?-? 3.322 0.927 4.80e+06 ga 123579 ?-? 3.194 0.963 1.27e+07 ga 250773 ?-? 3.015 0.904 4.00e+06 ga 124684 ?-? 3.008 0.973 1.82e+06 ga 165134 ?-? 3.006 0.954 4.43e+06 ga 157321 ?-? 2.897 0.943 1.70e+07 ga 392358 ?-? 2.808 0.952 3.00e+07 ga 566437 ?-? 3.320 1.227 1.15e+07 ga 328246 ?-? 3.203 1.437 7.94e+06 ga 210427 ?-? 3.194 1.387 1.19e+07 ga 261933 ?-? 3.019 1.304 5.99e+06 ga 150032 ?-? 3.199 1.280 3.49e+06 ga 108417 ?-? 2.899 1.230 5.77e+06 ga 140904 ?-? 2.813 1.229 4.57e+06 ga 124466 ?-? 2.920 1.286 1.81e+07 ga 391345 ?-? 2.929 1.366 2.93e+07 ga 607109 ?-? 2.919 1.421 1.43e+07 ga 286893 ?-? 2.809 1.380 2.51e+07 ga 638344 ?-? 3.015 1.533 6.22e+06 ga 169274 ?-? 3.194 1.612 1.94e+07 ga 504583 ?-? 2.923 1.533 2.99e+07 ga 582799 ?-? 2.918 1.607 2.79e+07 ga 628589 ?-? 2.945 1.703 3.63e+07 ga 950338 ?-? 3.005 1.844 1.38e+07 ga 444831 ?-? 2.811 1.842 2.43e+07 ga 632478 ?-? 3.195 2.068 1.23e+07 ga 295030 ?-? 2.919 2.448 1.16e+08 ga 2654524 ?-? 2.869 2.672 2.09e+08 ga 4484841 ?-? 2.811 2.677 2.31e+08 ga 5967493 ?-? 2.893 2.817 2.77e+08 ga 5535517 ?-? 2.883 2.784 3.07e+08 ga 6088039 ?-? 3.208 3.029 1.50e+08 ga 3328202 ?-? 3.194 2.975 1.79e+08 ga 4715784 ?-? 3.323 3.025 1.66e+07 ga 369295 ?-? 3.320 3.211 2.00e+07 ga 468088 ?-? 3.460 3.240 1.87e+08 ga 1 ?-? 3.389 3.011 1.32e+08 ga 1 ?-? 2.647 2.547 1.76e+08 ga 4563732 ?-? 2.527 2.452 2.55e+08 ga 5734173 ?-? 2.666 1.842 1.63e+07 ga 432342 ?-? 2.644 1.695 5.64e+06 ga 124317 ?-? 2.648 1.649 1.22e+07 ga 281630 ?-? 3.319 1.366 1.37e+07 ga 328402 ?-? 2.795 1.406 2.56e+07 ga 615701 ?-? 2.954 1.416 5.54e+06 ga 243216 ?-? 2.808 0.976 8.29e+06 ga 377058 ?-? 2.656 0.789 4.22e+06 ga 143244 ?-? 2.667 0.975 6.48e+06 ga 493788 ?-? 2.662 0.956 2.25e+07 ga 482056 ?-? 2.536 0.943 9.70e+06 ga 371537 ?-? 2.458 0.936 3.88e+06 ga 169003 ?-? 2.080 0.941 1.11e+07 ga 300440 ?-? 2.064 0.900 1.83e+07 ga 595465 ?-? 1.952 0.937 4.69e+06 ga 174919 ?-? 1.825 0.757 6.25e+07 ga 1926488 ?-? 1.755 0.637 6.30e+06 ga 331945 ?-? 1.744 0.819 8.65e+06 ga 252225 ?-? 1.828 0.896 5.67e+06 ga 259200 ?-? 1.788 0.899 1.30e+07 ga 349772 ?-? 1.840 0.960 1.06e+08 ga 3130625 ?-? 1.700 0.955 2.18e+07 ga 1408749 ?-? 1.695 0.936 7.08e+07 ga 1916438 ?-? 1.696 0.897 4.14e+07 ga 1110039 ?-? 1.637 0.945 7.76e+07 ga 1814168 ?-? 1.607 0.885 2.25e+07 ga 406121 ?-? 1.599 0.907 1.51e+07 ga 630586 ?-? 1.531 0.899 8.72e+06 ga 360160 ?-? 1.530 0.794 6.96e+07 ga 1728614 ?-? 1.626 0.753 2.18e+07 ga 660151 ?-? 1.470 0.899 1.50e+07 ga 576801 ?-? 1.458 0.944 4.31e+07 ga 1218189 ?-? 1.405 0.895 3.48e+07 ga 1184733 ?-? 1.298 0.855 1.37e+07 ga 321525 ?-? 1.293 0.897 4.89e+07 ga 1706945 ?-? 1.284 0.934 1.55e+07 ga 627361 ?-? 1.246 0.889 1.58e+07 ga 571062 ?-? 1.367 0.929 1.09e+07 ga 391957 ?-? 1.443 0.793 2.10e+07 ga 986977 ?-? 1.431 0.823 5.71e+07 ga 1687939 ?-? 1.374 0.753 6.41e+07 ga 1347586 ?-? 1.408 0.520 1.73e+07 ga 511472 ?-? 1.374 0.522 8.06e+06 ga 423287 ?-? 1.627 0.520 3.89e+07 ga 1032573 ?-? 1.290 0.520 1.32e+07 ga 349207 ?-? 1.243 0.514 3.42e+06 ga 179031 ?-? 1.219 0.624 5.32e+06 ga 111008 ?-? 1.825 0.520 5.34e+07 ga 1588244 ?-? 1.962 0.520 8.57e+06 ga 201278 ?-? 2.119 0.949 3.25e+06 ga 195627 ?-? 2.334 1.260 4.01e+07 ga 1719993 ?-? 2.652 1.466 1.24e+07 ga 317028 ?-? 2.539 1.462 1.54e+07 ga 384013 ?-? 2.655 1.525 3.34e+06 ga 105162 ?-? 2.539 1.646 1.62e+07 ga 382629 ?-? 2.536 1.698 1.22e+07 ga 301680 ?-? 2.531 1.590 4.96e+06 ga 120555 ?-? 2.334 1.607 6.96e+06 ga 205414 ?-? 2.187 1.829 2.48e+06 ga 98959 ?-? 2.525 2.185 1.70e+07 ga 344383 ?-? 2.526 2.078 2.24e+07 ga 493703 ?-? 2.445 2.088 2.09e+07 ga 506606 ?-? 2.419 1.977 4.72e+06 ga 204106 ?-? 2.413 2.008 3.30e+07 ga 831599 ?-? 2.339 2.022 2.76e+07 ga 815776 ?-? 2.333 2.074 1.95e+07 ga 530602 ?-? 2.338 1.991 1.07e+07 ga 421923 ?-? 2.386 2.143 2.64e+07 ga 685667 ?-? 2.379 2.120 1.45e+07 ga 669669 ?-? 2.443 2.187 2.36e+07 ga 527272 ?-? 2.288 2.131 7.05e+07 ga 1791538 ?-? 2.387 2.295 2.91e+08 ga 7559711 ?-? 2.404 2.346 3.30e+08 ga 7819643 ?-? 2.176 2.090 2.11e+08 ga 3805771 ?-? 2.068 1.973 1.74e+08 ga 3671927 ?-? 2.062 1.786 9.84e+07 ga 2178028 ?-? 2.063 1.609 8.59e+07 ga 2125267 ?-? 2.057 1.530 1.88e+07 ga 536118 ?-? 2.059 1.473 1.37e+07 ga 392845 ?-? 1.999 1.519 2.26e+07 ga 488314 ?-? 1.940 1.522 2.33e+07 ga 481709 ?-? 1.961 1.628 2.28e+07 ga 426038 ?-? 2.001 1.703 1.29e+07 ga 311916 ?-? 1.946 1.704 1.33e+07 ga 296186 ?-? 1.866 1.677 2.02e+07 ga 540582 ?-? 1.864 1.552 9.92e+06 ga 294308 ?-? 1.866 1.517 1.18e+07 ga 367294 ?-? 1.789 1.541 3.06e+07 ga 702545 ?-? 1.823 1.630 3.09e+07 ga 583014 ?-? 2.072 1.353 6.30e+06 ga 177788 ?-? 2.064 1.296 2.86e+07 ga 634156 ?-? 2.065 1.240 1.01e+07 ga 259249 ?-? 2.060 1.403 8.45e+06 ga 188108 ?-? 1.964 1.255 3.39e+07 ga 685781 ?-? 1.870 1.281 1.34e+07 ga 253300 ?-? 1.781 1.299 3.48e+07 ga 746829 ?-? 1.736 1.269 2.99e+07 ga 589792 ?-? 1.927 1.368 1.68e+07 ga 465759 ?-? 1.870 1.362 4.36e+07 ga 861931 ?-? 1.998 1.420 1.14e+07 ga 288271 ?-? 1.941 1.410 2.21e+07 ga 426420 ?-? 1.802 1.358 2.38e+07 ga 513183 ?-? 1.649 1.464 1.37e+08 ga 3056544 ?-? 1.690 1.550 1.97e+08 ga 4350044 ?-? 1.629 1.366 4.04e+07 ga 1003431 ?-? 1.615 1.268 3.85e+07 ga 681223 ?-? 1.540 1.369 1.04e+08 ga 2071524 ?-? 1.533 1.304 1.09e+08 ga 2497779 ?-? 1.526 1.430 2.78e+08 ga 6697808 ?-? 1.370 1.229 1.01e+08 ga 2593556 ?-? 1.783 1.473 2.64e+07 ga 491468 ?-? 0.900 0.518 1.93e+07 ga 902386 ?-? 0.924 0.643 2.80e+07 ga 703493 ?-? 0.755 0.519 6.48e+07 ga 2585095 ?-? 0.947 0.520 3.60e+07 ga 1178964 ?-? 0.791 -0.006 6.65e+07 ga 2245049 ?-? 1.532 -0.005 4.89e+07 ga 1314424 ?-? 1.745 -0.008 4.74e+06 ga 130295 ?-? 2.926 -0.006 3.62e+06 ga 208144 ?-? 3.622 -0.004 3.18e+07 ga 945538 ?-? 3.956 -0.006 3.01e+06 ga 170476 ?-? 4.303 -0.006 6.02e+06 ga 255477 ?-? 6.410 -0.005 5.75e+06 ga 257752 ?-? 6.889 -0.003 4.49e+06 ga 191522 ?-? 6.742 -0.005 7.27e+06 ga 325217 ?-? 7.909 -0.006 7.46e+06 ga 296384 ?-? 1.611 10.515 5.45e+06 ga 153790 ; 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 . . 31270 1 2 . . H 1 H . 'not observed' 12.02 ppm . . . 4.67 . . 31270 1 stop_ save_