data_31272 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31272 _Entry.Title ; Backbone Modification in the Villin Headpiece Miniprotein: HP35 with beta3Lys at Position 29 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-10-09 _Entry.Accession_date 2025-10-09 _Entry.Last_release_date 2025-10-14 _Entry.Original_release_date 2025-10-14 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Y. Lin Y. . . . 31272 2 R. David R. M. . . 31272 3 D. Amin D. M. . . 31272 4 S. Osborne S. W.J. . . 31272 5 W. Horne W. S. . . 31272 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'STRUCTURAL PROTEIN' . 31272 'heterogeneous backbone' . 31272 miniprotein . 31272 proteomimetic . 31272 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31272 spectral_peak_list 1 31272 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 267 31272 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 . 31272 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9YM1 'BMRB Entry Tracking System' 31272 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31272 _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. . . . 31272 1 2 R. David R. M. . . 31272 1 3 D. Amin D. M. . . 31272 1 4 S. Osborne S. W.J. . . 31272 1 5 W. Horne W. S. . . 31272 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31272 _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 . . . . . . 31272 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31272 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; LSDEDFKAVFGXTRSAFANL PLWKQQNLXKEKGLFX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 36 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4057.695 _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 . 31272 1 2 . SER . 31272 1 3 . ASP . 31272 1 4 . GLU . 31272 1 5 . ASP . 31272 1 6 . PHE . 31272 1 7 . LYS . 31272 1 8 . ALA . 31272 1 9 . VAL . 31272 1 10 . PHE . 31272 1 11 . GLY . 31272 1 12 . NLE . 31272 1 13 . THR . 31272 1 14 . ARG . 31272 1 15 . SER . 31272 1 16 . ALA . 31272 1 17 . PHE . 31272 1 18 . ALA . 31272 1 19 . ASN . 31272 1 20 . LEU . 31272 1 21 . PRO . 31272 1 22 . LEU . 31272 1 23 . TRP . 31272 1 24 . LYS . 31272 1 25 . GLN . 31272 1 26 . GLN . 31272 1 27 . ASN . 31272 1 28 . LEU . 31272 1 29 . B3K . 31272 1 30 . LYS . 31272 1 31 . GLU . 31272 1 32 . LYS . 31272 1 33 . GLY . 31272 1 34 . LEU . 31272 1 35 . PHE . 31272 1 36 . NH2 . 31272 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 31272 1 . SER 2 2 31272 1 . ASP 3 3 31272 1 . GLU 4 4 31272 1 . ASP 5 5 31272 1 . PHE 6 6 31272 1 . LYS 7 7 31272 1 . ALA 8 8 31272 1 . VAL 9 9 31272 1 . PHE 10 10 31272 1 . GLY 11 11 31272 1 . NLE 12 12 31272 1 . THR 13 13 31272 1 . ARG 14 14 31272 1 . SER 15 15 31272 1 . ALA 16 16 31272 1 . PHE 17 17 31272 1 . ALA 18 18 31272 1 . ASN 19 19 31272 1 . LEU 20 20 31272 1 . PRO 21 21 31272 1 . LEU 22 22 31272 1 . TRP 23 23 31272 1 . LYS 24 24 31272 1 . GLN 25 25 31272 1 . GLN 26 26 31272 1 . ASN 27 27 31272 1 . LEU 28 28 31272 1 . B3K 29 29 31272 1 . LYS 30 30 31272 1 . GLU 31 31 31272 1 . LYS 32 32 31272 1 . GLY 33 33 31272 1 . LEU 34 34 31272 1 . PHE 35 35 31272 1 . NH2 36 36 31272 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 31272 _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 . . . . . . . . . . . . . 31272 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 31272 _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' . . . . . . . . . . . . . . . . 31272 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_B3K _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_B3K _Chem_comp.Entry_ID 31272 _Chem_comp.ID B3K _Chem_comp.Provenance PDB _Chem_comp.Name '(3S)-3,7-DIAMINOHEPTANOIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code B3K _Chem_comp.PDB_code B3K _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 K _Chem_comp.Three_letter_code B3K _Chem_comp.Number_atoms_all 27 _Chem_comp.Number_atoms_nh 11 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C7H16N2O2/c8-4-2-1-3-6(9)5-7(10)11/h6H,1-5,8-9H2,(H,10,11)/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 LYS _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 'C7 H16 N2 O2' _Chem_comp.Formula_weight 160.214 _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 V1.4.2' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _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 C(CCN)CC(CC(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 31272 B3K C(CCN)C[C@@H](CC(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31272 B3K InChI=1S/C7H16N2O2/c8-4-2-1-3-6(9)5-7(10)11/h6H,1-5,8-9H2,(H,10,11)/t6-/m0/s1 InChI InChI 1.03 31272 B3K NCCCC[C@H](N)CC(O)=O SMILES_CANONICAL CACTVS 3.341 31272 B3K NCCCC[CH](N)CC(O)=O SMILES CACTVS 3.341 31272 B3K O=C(O)CC(N)CCCCN SMILES ACDLabs 10.04 31272 B3K PJDINCOFOROBQW-LURJTMIESA-N InChIKey InChI 1.03 31272 B3K 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)-3,7-diaminoheptanoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 31272 B3K '(3S)-3,7-diaminoheptanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 31272 B3K 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 . . . . -4.637 . -7.266 . 29.890 . 0.348 -3.287 -0.934 1 . 31272 B3K CB CB CB CB . C . . S 0 . . . 1 N N . . . . -4.334 . -8.529 . 30.560 . 0.720 -2.031 -0.275 2 . 31272 B3K CG CG CG CG . C . . N 0 . . . 1 N N . . . . -4.810 . -9.671 . 29.699 . 2.199 -1.706 -0.570 3 . 31272 B3K CD CD CD CD . C . . N 0 . . . 1 N N . . . . -6.288 . -9.600 . 29.401 . 3.214 -2.740 -0.063 4 . 31272 B3K CE CE CE CE . C . . N 0 . . . 1 N N . . . . -6.541 . -9.873 . 27.927 . 4.670 -2.338 -0.313 5 . 31272 B3K CF CF CF CF . C . . N 0 . . . 1 N N . . . . -6.958 . -11.287 . 27.644 . 5.633 -3.392 0.233 6 . 31272 B3K NZ NZ NZ NZ . N . . N 0 . . . 1 N N . . . . -7.572 . -11.356 . 26.331 . 7.013 -3.002 -0.031 7 . 31272 B3K CA CA CA CA . C . . N 0 . . . 1 N N . . . . -2.864 . -8.813 . 30.822 . -0.211 -0.910 -0.769 8 . 31272 B3K C C C C . C . . N 0 . . . 1 N N . . . . -2.336 . -8.086 . 32.051 . 0.063 0.418 -0.101 9 . 31272 B3K O O O O . O . . N 0 . . . 1 N N . . . . -2.663 . -8.462 . 33.167 . 0.516 0.579 1.022 10 . 31272 B3K OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . -1.525 . -7.056 . 31.828 . -0.232 1.437 -0.948 11 . 31272 B3K H H H 1HN . H . . N 0 . . . 1 N N . . . . -4.706 . -6.536 . 30.570 . 0.329 -3.300 -1.928 12 . 31272 B3K H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . -3.907 . -7.049 . 29.241 . -0.061 -4.000 -0.374 13 . 31272 B3K HB HB HB HB . H . . N 0 . . . 1 N N . . . . -4.838 . -8.438 . 31.533 . 0.582 -2.160 0.804 14 . 31272 B3K HG2 HG2 HG2 1HG . H . . N 0 . . . 1 N N . . . . -4.608 . -10.613 . 30.229 . 2.341 -1.588 -1.651 15 . 31272 B3K HG3 HG3 HG3 2HG . H . . N 0 . . . 1 N N . . . . -4.273 . -9.613 . 28.741 . 2.454 -0.735 -0.124 16 . 31272 B3K HD2 HD2 HD2 1HD . H . . N 0 . . . 1 N N . . . . -6.660 . -8.596 . 29.652 . 3.017 -3.719 -0.517 17 . 31272 B3K HD3 HD3 HD3 2HD . H . . N 0 . . . 1 N N . . . . -6.812 . -10.358 . 30.002 . 3.058 -2.864 1.016 18 . 31272 B3K HE2 HE2 HE2 1HE . H . . N 0 . . . 1 N N . . . . -5.610 . -9.673 . 27.377 . 4.845 -2.212 -1.387 19 . 31272 B3K HE3 HE3 HE3 2HE . H . . N 0 . . . 1 N N . . . . -7.368 . -9.220 . 27.611 . 4.869 -1.370 0.165 20 . 31272 B3K HF1 HF1 HF1 1HF . H . . N 0 . . . 1 N N . . . . -7.681 . -11.615 . 28.405 . 5.491 -3.514 1.312 21 . 31272 B3K HF2 HF2 HF2 2HF . H . . N 0 . . . 1 N N . . . . -6.075 . -11.942 . 27.671 . 5.439 -4.360 -0.242 22 . 31272 B3K HNZ1 HNZ1 HNZ1 1HNZ . H . . N 0 . . . 0 N N . . . . -8.567 . -11.372 . 26.428 . 7.477 -2.427 0.640 23 . 31272 B3K HNZ2 HNZ2 HNZ2 2HNZ . H . . N 0 . . . 0 N N . . . . -7.302 . -10.556 . 25.795 . 7.376 -3.145 -0.950 24 . 31272 B3K HA1 HA1 HA1 1HA . H . . N 0 . . . 1 N N . . . . -2.742 . -9.895 . 30.979 . -0.078 -0.751 -1.846 25 . 31272 B3K HA2 HA2 HA2 2HA . H . . N 0 . . . 1 N N . . . . -2.294 . -8.456 . 29.952 . -1.257 -1.188 -0.590 26 . 31272 B3K HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . -1.256 . -6.679 . 32.657 . -0.037 2.312 -0.548 27 . 31272 B3K 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 CB N N 1 . 31272 B3K 2 . SING N H N N 2 . 31272 B3K 3 . SING N H2 N N 3 . 31272 B3K 4 . SING CB CG N N 4 . 31272 B3K 5 . SING CB CA N N 5 . 31272 B3K 6 . SING CB HB N N 6 . 31272 B3K 7 . SING CG CD N N 7 . 31272 B3K 8 . SING CG HG2 N N 8 . 31272 B3K 9 . SING CG HG3 N N 9 . 31272 B3K 10 . SING CD CE N N 10 . 31272 B3K 11 . SING CD HD2 N N 11 . 31272 B3K 12 . SING CD HD3 N N 12 . 31272 B3K 13 . SING CE CF N N 13 . 31272 B3K 14 . SING CE HE2 N N 14 . 31272 B3K 15 . SING CE HE3 N N 15 . 31272 B3K 16 . SING CF NZ N N 16 . 31272 B3K 17 . SING CF HF1 N N 17 . 31272 B3K 18 . SING CF HF2 N N 18 . 31272 B3K 19 . SING NZ HNZ1 N N 19 . 31272 B3K 20 . SING NZ HNZ2 N N 20 . 31272 B3K 21 . SING CA C N N 21 . 31272 B3K 22 . SING CA HA1 N N 22 . 31272 B3K 23 . SING CA HA2 N N 23 . 31272 B3K 24 . SING C OXT N N 24 . 31272 B3K 25 . DOUB C O N N 25 . 31272 B3K 26 . SING OXT HXT N N 26 . 31272 B3K stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 31272 _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 31272 NH2 N SMILES ACDLabs 10.04 31272 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 31272 NH2 [NH2] SMILES CACTVS 3.341 31272 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 31272 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 31272 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31272 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 31272 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 . 31272 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 31272 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 31272 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 . 31272 NH2 2 . SING N HN2 N N 2 . 31272 NH2 stop_ save_ save_chem_comp_NLE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NLE _Chem_comp.Entry_ID 31272 _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 31272 NLE CCCC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31272 NLE CCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 31272 NLE CCCC[CH](N)C(O)=O SMILES CACTVS 3.341 31272 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 31272 NLE LRQKBLKVPFOOQJ-YFKPBYRVSA-N InChIKey InChI 1.03 31272 NLE O=C(O)C(N)CCCC SMILES ACDLabs 10.04 31272 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 31272 NLE L-norleucine 'SYSTEMATIC NAME' ACDLabs 10.04 31272 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 . 31272 NLE CA CA CA CA . C . . S 0 . . . 1 N N . . . . 15.812 . 40.611 . 17.285 . 0.763 0.319 0.492 2 . 31272 NLE C C C C . C . . N 0 . . . 1 N N . . . . 16.773 . 41.690 . 16.789 . 2.084 -0.218 0.003 3 . 31272 NLE O O O O . O . . N 0 . . . 1 N N . . . . 16.479 . 42.322 . 15.753 . 2.747 0.426 -0.776 4 . 31272 NLE OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 17.818 . 41.883 . 17.441 . 2.524 -1.411 0.433 5 . 31272 NLE CB CB CB CB . C . . N 0 . . . 1 N N . . . . 14.816 . 41.205 . 18.283 . -0.375 -0.340 -0.289 6 . 31272 NLE CG CG CG CG . C . . N 0 . . . 1 N N . . . . 13.697 . 40.254 . 18.678 . -1.718 0.110 0.290 7 . 31272 NLE CD CD CD CD . C . . N 0 . . . 1 N N . . . . 12.730 . 40.911 . 19.645 . -2.857 -0.549 -0.491 8 . 31272 NLE CE CE CE CE . C . . N 0 . . . 1 N N . . . . 11.636 . 39.956 . 20.071 . -4.200 -0.099 0.087 9 . 31272 NLE H H H 1HN . H . . N 0 . . . 1 N N . . . . 16.728 . 38.807 . 17.216 . 0.822 2.004 -0.689 10 . 31272 NLE HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N Y . . . . 17.429 . 39.863 . 18.245 . -0.129 2.166 0.666 11 . 31272 NLE HA HA HA HA . H . . N 0 . . . 1 N N . . . . 15.250 . 40.215 . 16.426 . 0.652 0.097 1.553 12 . 31272 NLE HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 18.329 . 42.568 . 17.026 . 3.377 -1.713 0.092 13 . 31272 NLE HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 15.369 . 41.477 . 19.194 . -0.315 -0.046 -1.337 14 . 31272 NLE HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 14.345 . 42.069 . 17.792 . -0.290 -1.424 -0.211 15 . 31272 NLE HG2 HG2 HG2 1HG . H . . N 0 . . . 1 N N . . . . 13.147 . 39.956 . 17.773 . -1.779 -0.184 1.338 16 . 31272 NLE HG3 HG3 HG3 2HG . H . . N 0 . . . 1 N N . . . . 14.143 . 39.379 . 19.173 . -1.803 1.194 0.211 17 . 31272 NLE HD2 HD2 HD2 1HD . H . . N 0 . . . 1 N N . . . . 13.286 . 41.234 . 20.538 . -2.796 -0.255 -1.539 18 . 31272 NLE HD3 HD3 HD3 2HD . H . . N 0 . . . 1 N N . . . . 12.263 . 41.768 . 19.138 . -2.772 -1.633 -0.413 19 . 31272 NLE HE1 HE1 HE1 1HE . H . . N 0 . . . 1 N N . . . . 11.747 . 39.724 . 21.141 . -4.284 0.985 0.009 20 . 31272 NLE HE2 HE2 HE2 2HE . H . . N 0 . . . 1 N N . . . . 10.655 . 40.422 . 19.897 . -5.011 -0.568 -0.469 21 . 31272 NLE HE3 HE3 HE3 3HE . H . . N 0 . . . 1 N N . . . . 11.711 . 39.028 . 19.485 . -4.260 -0.393 1.135 22 . 31272 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 . 31272 NLE 2 . SING N H N N 2 . 31272 NLE 3 . SING N HN2 N N 3 . 31272 NLE 4 . SING CA C N N 4 . 31272 NLE 5 . SING CA CB N N 5 . 31272 NLE 6 . SING CA HA N N 6 . 31272 NLE 7 . DOUB C O N N 7 . 31272 NLE 8 . SING C OXT N N 8 . 31272 NLE 9 . SING OXT HXT N N 9 . 31272 NLE 10 . SING CB CG N N 10 . 31272 NLE 11 . SING CB HB2 N N 11 . 31272 NLE 12 . SING CB HB3 N N 12 . 31272 NLE 13 . SING CG CD N N 13 . 31272 NLE 14 . SING CG HG2 N N 14 . 31272 NLE 15 . SING CG HG3 N N 15 . 31272 NLE 16 . SING CD CE N N 16 . 31272 NLE 17 . SING CD HD2 N N 17 . 31272 NLE 18 . SING CD HD3 N N 18 . 31272 NLE 19 . SING CE HE1 N N 19 . 31272 NLE 20 . SING CE HE2 N N 20 . 31272 NLE 21 . SING CE HE3 N N 21 . 31272 NLE stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31272 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.89 mM Villin-1 headpiece: Met12Nle, Lys29beta3Lys, 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, Lys29beta3Lys' 'natural abundance' . . 1 $entity_1 . . 0.89 . . mM . . . . 31272 1 2 DSS 'natural abundance' . . . . . . 0.2 . . mM . . . . 31272 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 31272 _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 31272 1 pH 5.0 . pH 31272 1 pressure 1 . atm 31272 1 temperature 278 . K 31272 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31272 _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' . . 31272 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 31272 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31272 _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' . . 31272 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 31272 2 'peak picking' . 31272 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31272 _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" . . 31272 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31272 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 31272 _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 31272 _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 . . . 31272 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 31272 _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 . . . . . . . . . . . . . . . . . 31272 1 2 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31272 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31272 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 31272 _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 . . . . . 31272 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 31272 _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' . . . 31272 1 2 '2D 1H-1H COSY' . . . 31272 1 3 '2D 1H-1H NOESY' . . . 31272 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 4.272 0.002 . 1 . . . . A 1 LEU HA . 31272 1 2 . 1 . 1 1 1 LEU HB2 H 1 1.902 0.000 . 2 . . . . A 1 LEU HB2 . 31272 1 3 . 1 . 1 1 1 LEU HB3 H 1 1.902 0.000 . 2 . . . . A 1 LEU HB3 . 31272 1 4 . 1 . 1 1 1 LEU HG H 1 1.867 0.000 . 1 . . . . A 1 LEU HG . 31272 1 5 . 1 . 1 1 1 LEU HD11 H 1 0.992 0.000 . 2 . . . . A 1 LEU HD11 . 31272 1 6 . 1 . 1 1 1 LEU HD12 H 1 0.992 0.000 . 2 . . . . A 1 LEU HD12 . 31272 1 7 . 1 . 1 1 1 LEU HD13 H 1 0.992 0.000 . 2 . . . . A 1 LEU HD13 . 31272 1 8 . 1 . 1 1 1 LEU HD21 H 1 0.992 0.000 . 2 . . . . A 1 LEU HD21 . 31272 1 9 . 1 . 1 1 1 LEU HD22 H 1 0.992 0.000 . 2 . . . . A 1 LEU HD22 . 31272 1 10 . 1 . 1 1 1 LEU HD23 H 1 0.992 0.000 . 2 . . . . A 1 LEU HD23 . 31272 1 11 . 1 . 1 2 2 SER H H 1 9.802 0.001 . 1 . . . . A 2 SER H . 31272 1 12 . 1 . 1 2 2 SER HA H 1 4.612 0.001 . 1 . . . . A 2 SER HA . 31272 1 13 . 1 . 1 2 2 SER HB2 H 1 4.424 0.001 . 2 . . . . A 2 SER HB2 . 31272 1 14 . 1 . 1 2 2 SER HB3 H 1 4.118 0.001 . 2 . . . . A 2 SER HB3 . 31272 1 15 . 1 . 1 3 3 ASP H H 1 9.343 0.000 . 1 . . . . A 3 ASP H . 31272 1 16 . 1 . 1 3 3 ASP HA H 1 4.409 0.005 . 1 . . . . A 3 ASP HA . 31272 1 17 . 1 . 1 3 3 ASP HB2 H 1 2.724 0.001 . 2 . . . . A 3 ASP HB2 . 31272 1 18 . 1 . 1 4 4 GLU H H 1 8.947 0.001 . 1 . . . . A 4 GLU H . 31272 1 19 . 1 . 1 4 4 GLU HA H 1 4.113 0.002 . 1 . . . . A 4 GLU HA . 31272 1 20 . 1 . 1 4 4 GLU HB2 H 1 2.013 0.000 . 2 . . . . A 4 GLU HB2 . 31272 1 21 . 1 . 1 4 4 GLU HG2 H 1 2.332 0.001 . 2 . . . . A 4 GLU HG2 . 31272 1 22 . 1 . 1 5 5 ASP H H 1 8.128 0.000 . 1 . . . . A 5 ASP H . 31272 1 23 . 1 . 1 5 5 ASP HA H 1 4.515 0.001 . 1 . . . . A 5 ASP HA . 31272 1 24 . 1 . 1 5 5 ASP HB2 H 1 2.678 0.000 . 2 . . . . A 5 ASP HB2 . 31272 1 25 . 1 . 1 6 6 PHE H H 1 8.936 0.001 . 1 . . . . A 6 PHE H . 31272 1 26 . 1 . 1 6 6 PHE HA H 1 3.932 0.003 . 1 . . . . A 6 PHE HA . 31272 1 27 . 1 . 1 6 6 PHE HB2 H 1 3.412 0.001 . 2 . . . . A 6 PHE HB2 . 31272 1 28 . 1 . 1 6 6 PHE HB3 H 1 3.006 0.001 . 2 . . . . A 6 PHE HB3 . 31272 1 29 . 1 . 1 6 6 PHE HD1 H 1 7.226 0.001 . 3 . . . . A 6 PHE HD1 . 31272 1 30 . 1 . 1 6 6 PHE HD2 H 1 7.226 0.001 . 3 . . . . A 6 PHE HD2 . 31272 1 31 . 1 . 1 6 6 PHE HE1 H 1 6.609 0.001 . 3 . . . . A 6 PHE HE1 . 31272 1 32 . 1 . 1 6 6 PHE HE2 H 1 6.609 0.001 . 3 . . . . A 6 PHE HE2 . 31272 1 33 . 1 . 1 6 6 PHE HZ H 1 5.659 0.001 . 1 . . . . A 6 PHE HZ . 31272 1 34 . 1 . 1 7 7 LYS H H 1 7.926 0.001 . 1 . . . . A 7 LYS H . 31272 1 35 . 1 . 1 7 7 LYS HA H 1 4.404 0.003 . 1 . . . . A 7 LYS HA . 31272 1 36 . 1 . 1 7 7 LYS HB2 H 1 1.936 0.003 . 2 . . . . A 7 LYS HB2 . 31272 1 37 . 1 . 1 7 7 LYS HB3 H 1 1.897 0.001 . 2 . . . . A 7 LYS HB3 . 31272 1 38 . 1 . 1 7 7 LYS HG2 H 1 1.374 0.000 . 2 . . . . A 7 LYS HG2 . 31272 1 39 . 1 . 1 7 7 LYS HG3 H 1 1.246 0.000 . 2 . . . . A 7 LYS HG3 . 31272 1 40 . 1 . 1 7 7 LYS HD2 H 1 1.642 0.000 . 2 . . . . A 7 LYS HD2 . 31272 1 41 . 1 . 1 7 7 LYS HD3 H 1 1.642 0.000 . 2 . . . . A 7 LYS HD3 . 31272 1 42 . 1 . 1 7 7 LYS HE2 H 1 2.918 0.000 . 2 . . . . A 7 LYS HE2 . 31272 1 43 . 1 . 1 7 7 LYS HE3 H 1 2.918 0.000 . 2 . . . . A 7 LYS HE3 . 31272 1 44 . 1 . 1 8 8 ALA H H 1 7.768 0.001 . 1 . . . . A 8 ALA H . 31272 1 45 . 1 . 1 8 8 ALA HA H 1 4.087 0.000 . 1 . . . . A 8 ALA HA . 31272 1 46 . 1 . 1 8 8 ALA HB1 H 1 1.534 0.001 . 1 . . . . A 8 ALA HB1 . 31272 1 47 . 1 . 1 8 8 ALA HB2 H 1 1.534 0.001 . 1 . . . . A 8 ALA HB2 . 31272 1 48 . 1 . 1 8 8 ALA HB3 H 1 1.534 0.001 . 1 . . . . A 8 ALA HB3 . 31272 1 49 . 1 . 1 9 9 VAL H H 1 7.937 0.002 . 1 . . . . A 9 VAL H . 31272 1 50 . 1 . 1 9 9 VAL HA H 1 3.532 0.001 . 1 . . . . A 9 VAL HA . 31272 1 51 . 1 . 1 9 9 VAL HB H 1 1.470 0.002 . 1 . . . . A 9 VAL HB . 31272 1 52 . 1 . 1 9 9 VAL HG11 H 1 -0.146 0.000 . 2 . . . . A 9 VAL HG11 . 31272 1 53 . 1 . 1 9 9 VAL HG12 H 1 -0.146 0.000 . 2 . . . . A 9 VAL HG12 . 31272 1 54 . 1 . 1 9 9 VAL HG13 H 1 -0.146 0.000 . 2 . . . . A 9 VAL HG13 . 31272 1 55 . 1 . 1 9 9 VAL HG21 H 1 0.798 0.001 . 2 . . . . A 9 VAL HG21 . 31272 1 56 . 1 . 1 9 9 VAL HG22 H 1 0.798 0.001 . 2 . . . . A 9 VAL HG22 . 31272 1 57 . 1 . 1 9 9 VAL HG23 H 1 0.798 0.001 . 2 . . . . A 9 VAL HG23 . 31272 1 58 . 1 . 1 10 10 PHE H H 1 8.432 0.000 . 1 . . . . A 10 PHE H . 31272 1 59 . 1 . 1 10 10 PHE HA H 1 4.239 0.002 . 1 . . . . A 10 PHE HA . 31272 1 60 . 1 . 1 10 10 PHE HB2 H 1 2.961 0.001 . 2 . . . . A 10 PHE HB2 . 31272 1 61 . 1 . 1 10 10 PHE HB3 H 1 2.419 0.001 . 2 . . . . A 10 PHE HB3 . 31272 1 62 . 1 . 1 10 10 PHE HD1 H 1 6.349 0.001 . 3 . . . . A 10 PHE HD1 . 31272 1 63 . 1 . 1 10 10 PHE HD2 H 1 6.349 0.001 . 3 . . . . A 10 PHE HD2 . 31272 1 64 . 1 . 1 10 10 PHE HE1 H 1 6.728 0.000 . 3 . . . . A 10 PHE HE1 . 31272 1 65 . 1 . 1 10 10 PHE HE2 H 1 6.728 0.000 . 3 . . . . A 10 PHE HE2 . 31272 1 66 . 1 . 1 10 10 PHE HZ H 1 6.860 0.000 . 1 . . . . A 10 PHE HZ . 31272 1 67 . 1 . 1 11 11 GLY H H 1 8.250 0.001 . 1 . . . . A 11 GLY H . 31272 1 68 . 1 . 1 11 11 GLY HA2 H 1 3.899 0.000 . 2 . . . . A 11 GLY HA2 . 31272 1 69 . 1 . 1 12 12 NLE H H 1 7.599 0.001 . 1 . . . . A 12 NLE H . 31272 1 70 . 1 . 1 12 12 NLE HA H 1 4.755 0.003 . 1 . . . . A 12 NLE HA . 31272 1 71 . 1 . 1 12 12 NLE HB2 H 1 1.802 0.001 . 2 . . . . A 12 NLE HB2 . 31272 1 72 . 1 . 1 12 12 NLE HB3 H 1 2.065 0.001 . 2 . . . . A 12 NLE HB3 . 31272 1 73 . 1 . 1 12 12 NLE HD2 H 1 1.252 0.002 . 2 . . . . A 12 NLE HD2 . 31272 1 74 . 1 . 1 12 12 NLE HD3 H 1 1.409 0.000 . 2 . . . . A 12 NLE HD3 . 31272 1 75 . 1 . 1 12 12 NLE HE1 H 1 0.894 0.001 . 1 . . . . A 12 NLE HE1 . 31272 1 76 . 1 . 1 12 12 NLE HE2 H 1 0.894 0.001 . 1 . . . . A 12 NLE HE2 . 31272 1 77 . 1 . 1 12 12 NLE HE3 H 1 0.894 0.001 . 1 . . . . A 12 NLE HE3 . 31272 1 78 . 1 . 1 12 12 NLE HG2 H 1 1.378 0.000 . 2 . . . . A 12 NLE HG2 . 31272 1 79 . 1 . 1 12 12 NLE HG3 H 1 1.567 0.001 . 2 . . . . A 12 NLE HG3 . 31272 1 80 . 1 . 1 13 13 THR H H 1 8.152 0.001 . 1 . . . . A 13 THR H . 31272 1 81 . 1 . 1 13 13 THR HA H 1 4.543 0.002 . 1 . . . . A 13 THR HA . 31272 1 82 . 1 . 1 13 13 THR HB H 1 4.710 0.002 . 1 . . . . A 13 THR HB . 31272 1 83 . 1 . 1 13 13 THR HG21 H 1 1.371 0.001 . 1 . . . . A 13 THR HG21 . 31272 1 84 . 1 . 1 13 13 THR HG22 H 1 1.371 0.001 . 1 . . . . A 13 THR HG22 . 31272 1 85 . 1 . 1 13 13 THR HG23 H 1 1.371 0.001 . 1 . . . . A 13 THR HG23 . 31272 1 86 . 1 . 1 14 14 ARG H H 1 8.811 0.001 . 1 . . . . A 14 ARG H . 31272 1 87 . 1 . 1 14 14 ARG HA H 1 3.247 0.002 . 1 . . . . A 14 ARG HA . 31272 1 88 . 1 . 1 14 14 ARG HB2 H 1 1.328 0.001 . 2 . . . . A 14 ARG HB2 . 31272 1 89 . 1 . 1 14 14 ARG HB3 H 1 1.204 0.002 . 2 . . . . A 14 ARG HB3 . 31272 1 90 . 1 . 1 14 14 ARG HG2 H 1 0.872 0.001 . 2 . . . . A 14 ARG HG2 . 31272 1 91 . 1 . 1 14 14 ARG HG3 H 1 0.492 0.001 . 2 . . . . A 14 ARG HG3 . 31272 1 92 . 1 . 1 14 14 ARG HD2 H 1 2.879 0.004 . 2 . . . . A 14 ARG HD2 . 31272 1 93 . 1 . 1 14 14 ARG HD3 H 1 2.770 0.001 . 2 . . . . A 14 ARG HD3 . 31272 1 94 . 1 . 1 14 14 ARG HE H 1 7.077 0.001 . 1 . . . . A 14 ARG HE . 31272 1 95 . 1 . 1 15 15 SER H H 1 8.350 0.001 . 1 . . . . A 15 SER H . 31272 1 96 . 1 . 1 15 15 SER HA H 1 4.094 0.000 . 1 . . . . A 15 SER HA . 31272 1 97 . 1 . 1 15 15 SER HB2 H 1 3.798 0.003 . 2 . . . . A 15 SER HB2 . 31272 1 98 . 1 . 1 15 15 SER HB3 H 1 3.751 0.002 . 2 . . . . A 15 SER HB3 . 31272 1 99 . 1 . 1 16 16 ALA H H 1 7.820 0.001 . 1 . . . . A 16 ALA H . 31272 1 100 . 1 . 1 16 16 ALA HA H 1 4.103 0.000 . 1 . . . . A 16 ALA HA . 31272 1 101 . 1 . 1 16 16 ALA HB1 H 1 1.495 0.001 . 1 . . . . A 16 ALA HB1 . 31272 1 102 . 1 . 1 16 16 ALA HB2 H 1 1.495 0.001 . 1 . . . . A 16 ALA HB2 . 31272 1 103 . 1 . 1 16 16 ALA HB3 H 1 1.495 0.001 . 1 . . . . A 16 ALA HB3 . 31272 1 104 . 1 . 1 17 17 PHE H H 1 8.782 0.001 . 1 . . . . A 17 PHE H . 31272 1 105 . 1 . 1 17 17 PHE HA H 1 3.858 0.001 . 1 . . . . A 17 PHE HA . 31272 1 106 . 1 . 1 17 17 PHE HB2 H 1 3.257 0.001 . 2 . . . . A 17 PHE HB2 . 31272 1 107 . 1 . 1 17 17 PHE HB3 H 1 2.996 0.001 . 2 . . . . A 17 PHE HB3 . 31272 1 108 . 1 . 1 17 17 PHE HD1 H 1 6.948 0.001 . 3 . . . . A 17 PHE HD1 . 31272 1 109 . 1 . 1 17 17 PHE HD2 H 1 6.948 0.001 . 3 . . . . A 17 PHE HD2 . 31272 1 110 . 1 . 1 17 17 PHE HE1 H 1 7.094 0.003 . 3 . . . . A 17 PHE HE1 . 31272 1 111 . 1 . 1 17 17 PHE HE2 H 1 7.094 0.003 . 3 . . . . A 17 PHE HE2 . 31272 1 112 . 1 . 1 17 17 PHE HZ H 1 7.158 0.000 . 1 . . . . A 17 PHE HZ . 31272 1 113 . 1 . 1 18 18 ALA H H 1 7.863 0.000 . 1 . . . . A 18 ALA H . 31272 1 114 . 1 . 1 18 18 ALA HA H 1 3.977 0.001 . 1 . . . . A 18 ALA HA . 31272 1 115 . 1 . 1 18 18 ALA HB1 H 1 1.456 0.001 . 1 . . . . A 18 ALA HB1 . 31272 1 116 . 1 . 1 18 18 ALA HB2 H 1 1.456 0.001 . 1 . . . . A 18 ALA HB2 . 31272 1 117 . 1 . 1 18 18 ALA HB3 H 1 1.456 0.001 . 1 . . . . A 18 ALA HB3 . 31272 1 118 . 1 . 1 19 19 ASN H H 1 7.210 0.001 . 1 . . . . A 19 ASN H . 31272 1 119 . 1 . 1 19 19 ASN HA H 1 4.677 0.003 . 1 . . . . A 19 ASN HA . 31272 1 120 . 1 . 1 19 19 ASN HB2 H 1 2.870 0.001 . 2 . . . . A 19 ASN HB2 . 31272 1 121 . 1 . 1 19 19 ASN HB3 H 1 2.656 0.001 . 2 . . . . A 19 ASN HB3 . 31272 1 122 . 1 . 1 19 19 ASN HD21 H 1 6.906 0.001 . 2 . . . . A 19 ASN HD21 . 31272 1 123 . 1 . 1 19 19 ASN HD22 H 1 7.580 0.001 . 2 . . . . A 19 ASN HD22 . 31272 1 124 . 1 . 1 20 20 LEU H H 1 7.428 0.001 . 1 . . . . A 20 LEU H . 31272 1 125 . 1 . 1 20 20 LEU HA H 1 4.327 0.002 . 1 . . . . A 20 LEU HA . 31272 1 126 . 1 . 1 20 20 LEU HB2 H 1 1.618 0.001 . 2 . . . . A 20 LEU HB2 . 31272 1 127 . 1 . 1 20 20 LEU HB3 H 1 0.859 0.003 . 2 . . . . A 20 LEU HB3 . 31272 1 128 . 1 . 1 20 20 LEU HG H 1 1.820 0.001 . 1 . . . . A 20 LEU HG . 31272 1 129 . 1 . 1 20 20 LEU HD11 H 1 0.448 0.001 . 2 . . . . A 20 LEU HD11 . 31272 1 130 . 1 . 1 20 20 LEU HD12 H 1 0.448 0.001 . 2 . . . . A 20 LEU HD12 . 31272 1 131 . 1 . 1 20 20 LEU HD13 H 1 0.448 0.001 . 2 . . . . A 20 LEU HD13 . 31272 1 132 . 1 . 1 20 20 LEU HD21 H 1 0.737 0.000 . 2 . . . . A 20 LEU HD21 . 31272 1 133 . 1 . 1 20 20 LEU HD22 H 1 0.737 0.000 . 2 . . . . A 20 LEU HD22 . 31272 1 134 . 1 . 1 20 20 LEU HD23 H 1 0.737 0.000 . 2 . . . . A 20 LEU HD23 . 31272 1 135 . 1 . 1 21 21 PRO HA H 1 4.370 0.001 . 1 . . . . A 21 PRO HA . 31272 1 136 . 1 . 1 21 21 PRO HB2 H 1 2.371 0.003 . 2 . . . . A 21 PRO HB2 . 31272 1 137 . 1 . 1 21 21 PRO HB3 H 1 1.176 0.000 . 2 . . . . A 21 PRO HB3 . 31272 1 138 . 1 . 1 21 21 PRO HG2 H 1 2.081 0.002 . 2 . . . . A 21 PRO HG2 . 31272 1 139 . 1 . 1 21 21 PRO HG3 H 1 1.612 0.000 . 2 . . . . A 21 PRO HG3 . 31272 1 140 . 1 . 1 21 21 PRO HD2 H 1 3.800 0.002 . 2 . . . . A 21 PRO HD2 . 31272 1 141 . 1 . 1 21 21 PRO HD3 H 1 3.129 0.001 . 2 . . . . A 21 PRO HD3 . 31272 1 142 . 1 . 1 22 22 LEU H H 1 8.944 0.000 . 1 . . . . A 22 LEU H . 31272 1 143 . 1 . 1 22 22 LEU HA H 1 3.802 0.002 . 1 . . . . A 22 LEU HA . 31272 1 144 . 1 . 1 22 22 LEU HB2 H 1 1.736 0.001 . 2 . . . . A 22 LEU HB2 . 31272 1 145 . 1 . 1 22 22 LEU HB3 H 1 1.696 0.000 . 2 . . . . A 22 LEU HB3 . 31272 1 146 . 1 . 1 22 22 LEU HG H 1 1.592 0.000 . 1 . . . . A 22 LEU HG . 31272 1 147 . 1 . 1 22 22 LEU HD11 H 1 0.903 0.000 . 2 . . . . A 22 LEU HD11 . 31272 1 148 . 1 . 1 22 22 LEU HD12 H 1 0.903 0.000 . 2 . . . . A 22 LEU HD12 . 31272 1 149 . 1 . 1 22 22 LEU HD13 H 1 0.903 0.000 . 2 . . . . A 22 LEU HD13 . 31272 1 150 . 1 . 1 22 22 LEU HD21 H 1 0.940 0.000 . 2 . . . . A 22 LEU HD21 . 31272 1 151 . 1 . 1 22 22 LEU HD22 H 1 0.940 0.000 . 2 . . . . A 22 LEU HD22 . 31272 1 152 . 1 . 1 22 22 LEU HD23 H 1 0.940 0.000 . 2 . . . . A 22 LEU HD23 . 31272 1 153 . 1 . 1 23 23 TRP H H 1 8.115 0.001 . 1 . . . . A 23 TRP H . 31272 1 154 . 1 . 1 23 23 TRP HA H 1 4.419 0.000 . 1 . . . . A 23 TRP HA . 31272 1 155 . 1 . 1 23 23 TRP HB2 H 1 3.482 0.000 . 2 . . . . A 23 TRP HB2 . 31272 1 156 . 1 . 1 23 23 TRP HB3 H 1 3.231 0.001 . 2 . . . . A 23 TRP HB3 . 31272 1 157 . 1 . 1 23 23 TRP HD1 H 1 7.554 0.000 . 1 . . . . A 23 TRP HD1 . 31272 1 158 . 1 . 1 23 23 TRP HE1 H 1 10.581 0.001 . 1 . . . . A 23 TRP HE1 . 31272 1 159 . 1 . 1 23 23 TRP HE3 H 1 7.388 0.001 . 1 . . . . A 23 TRP HE3 . 31272 1 160 . 1 . 1 23 23 TRP HZ2 H 1 7.514 0.001 . 1 . . . . A 23 TRP HZ2 . 31272 1 161 . 1 . 1 23 23 TRP HZ3 H 1 7.102 0.000 . 1 . . . . A 23 TRP HZ3 . 31272 1 162 . 1 . 1 23 23 TRP HH2 H 1 7.242 0.001 . 1 . . . . A 23 TRP HH2 . 31272 1 163 . 1 . 1 24 24 LYS H H 1 6.188 0.001 . 1 . . . . A 24 LYS H . 31272 1 164 . 1 . 1 24 24 LYS HA H 1 3.675 0.000 . 1 . . . . A 24 LYS HA . 31272 1 165 . 1 . 1 24 24 LYS HB2 H 1 1.309 0.001 . 2 . . . . A 24 LYS HB2 . 31272 1 166 . 1 . 1 24 24 LYS HB3 H 1 0.534 0.001 . 2 . . . . A 24 LYS HB3 . 31272 1 167 . 1 . 1 24 24 LYS HG2 H 1 0.732 0.003 . 2 . . . . A 24 LYS HG2 . 31272 1 168 . 1 . 1 24 24 LYS HG3 H 1 0.732 0.003 . 2 . . . . A 24 LYS HG3 . 31272 1 169 . 1 . 1 24 24 LYS HD2 H 1 1.391 0.003 . 2 . . . . A 24 LYS HD2 . 31272 1 170 . 1 . 1 24 24 LYS HD3 H 1 1.391 0.003 . 2 . . . . A 24 LYS HD3 . 31272 1 171 . 1 . 1 24 24 LYS HE2 H 1 2.805 0.000 . 2 . . . . A 24 LYS HE2 . 31272 1 172 . 1 . 1 24 24 LYS HE3 H 1 2.754 0.003 . 2 . . . . A 24 LYS HE3 . 31272 1 173 . 1 . 1 25 25 GLN H H 1 7.646 0.001 . 1 . . . . A 25 GLN H . 31272 1 174 . 1 . 1 25 25 GLN HA H 1 3.468 0.001 . 1 . . . . A 25 GLN HA . 31272 1 175 . 1 . 1 25 25 GLN HB2 H 1 2.106 0.000 . 2 . . . . A 25 GLN HB2 . 31272 1 176 . 1 . 1 25 25 GLN HB3 H 1 1.964 0.000 . 2 . . . . A 25 GLN HB3 . 31272 1 177 . 1 . 1 25 25 GLN HG2 H 1 1.883 0.001 . 2 . . . . A 25 GLN HG2 . 31272 1 178 . 1 . 1 25 25 GLN HG3 H 1 1.076 0.001 . 2 . . . . A 25 GLN HG3 . 31272 1 179 . 1 . 1 25 25 GLN HE21 H 1 6.603 0.000 . 2 . . . . A 25 GLN HE21 . 31272 1 180 . 1 . 1 25 25 GLN HE22 H 1 7.385 0.001 . 2 . . . . A 25 GLN HE22 . 31272 1 181 . 1 . 1 26 26 GLN H H 1 8.269 0.002 . 1 . . . . A 26 GLN H . 31272 1 182 . 1 . 1 26 26 GLN HA H 1 4.111 0.002 . 1 . . . . A 26 GLN HA . 31272 1 183 . 1 . 1 26 26 GLN HB2 H 1 2.240 0.000 . 2 . . . . A 26 GLN HB2 . 31272 1 184 . 1 . 1 26 26 GLN HB3 H 1 2.096 0.000 . 2 . . . . A 26 GLN HB3 . 31272 1 185 . 1 . 1 26 26 GLN HG2 H 1 2.577 0.000 . 2 . . . . A 26 GLN HG2 . 31272 1 186 . 1 . 1 26 26 GLN HG3 H 1 2.456 0.001 . 2 . . . . A 26 GLN HG3 . 31272 1 187 . 1 . 1 26 26 GLN HE21 H 1 7.017 0.002 . 2 . . . . A 26 GLN HE21 . 31272 1 188 . 1 . 1 26 26 GLN HE22 H 1 7.621 0.000 . 2 . . . . A 26 GLN HE22 . 31272 1 189 . 1 . 1 27 27 ASN H H 1 7.779 0.001 . 1 . . . . A 27 ASN H . 31272 1 190 . 1 . 1 27 27 ASN HA H 1 4.603 0.002 . 1 . . . . A 27 ASN HA . 31272 1 191 . 1 . 1 27 27 ASN HB2 H 1 2.952 0.001 . 2 . . . . A 27 ASN HB2 . 31272 1 192 . 1 . 1 27 27 ASN HB3 H 1 2.952 0.001 . 2 . . . . A 27 ASN HB3 . 31272 1 193 . 1 . 1 27 27 ASN HD21 H 1 7.331 0.000 . 2 . . . . A 27 ASN HD21 . 31272 1 194 . 1 . 1 27 27 ASN HD22 H 1 7.948 0.002 . 2 . . . . A 27 ASN HD22 . 31272 1 195 . 1 . 1 28 28 LEU H H 1 8.010 0.001 . 1 . . . . A 28 LEU H . 31272 1 196 . 1 . 1 28 28 LEU HA H 1 4.272 0.001 . 1 . . . . A 28 LEU HA . 31272 1 197 . 1 . 1 28 28 LEU HB2 H 1 1.964 0.001 . 2 . . . . A 28 LEU HB2 . 31272 1 198 . 1 . 1 28 28 LEU HB3 H 1 1.745 0.001 . 2 . . . . A 28 LEU HB3 . 31272 1 199 . 1 . 1 28 28 LEU HG H 1 1.844 0.001 . 1 . . . . A 28 LEU HG . 31272 1 200 . 1 . 1 28 28 LEU HD11 H 1 0.960 0.001 . 2 . . . . A 28 LEU HD11 . 31272 1 201 . 1 . 1 28 28 LEU HD12 H 1 0.960 0.001 . 2 . . . . A 28 LEU HD12 . 31272 1 202 . 1 . 1 28 28 LEU HD13 H 1 0.960 0.001 . 2 . . . . A 28 LEU HD13 . 31272 1 203 . 1 . 1 28 28 LEU HD21 H 1 1.042 0.001 . 2 . . . . A 28 LEU HD21 . 31272 1 204 . 1 . 1 28 28 LEU HD22 H 1 1.042 0.001 . 2 . . . . A 28 LEU HD22 . 31272 1 205 . 1 . 1 28 28 LEU HD23 H 1 1.042 0.001 . 2 . . . . A 28 LEU HD23 . 31272 1 206 . 1 . 1 29 29 B3K H H 1 7.685 0.002 . 1 . . . . A 29 B3K H . 31272 1 207 . 1 . 1 29 29 B3K HA H 1 4.292 0.001 . 1 . . . . A 29 B3K HA . 31272 1 208 . 1 . 1 29 29 B3K HB1 H 1 2.501 0.002 . . . . . . A 29 B3K HB1 . 31272 1 209 . 1 . 1 29 29 B3K HB2 H 1 2.501 0.002 . . . . . . A 29 B3K HB2 . 31272 1 210 . 1 . 1 29 29 B3K HD2 H 1 1.482 0.000 . . . . . . A 29 B3K HD2 . 31272 1 211 . 1 . 1 29 29 B3K HD3 H 1 1.482 0.000 . . . . . . A 29 B3K HD3 . 31272 1 212 . 1 . 1 29 29 B3K HE2 H 1 1.566 0.001 . . . . . . A 29 B3K HE2 . 31272 1 213 . 1 . 1 29 29 B3K HE3 H 1 1.566 0.001 . . . . . . A 29 B3K HE3 . 31272 1 214 . 1 . 1 29 29 B3K HG2 H 1 1.784 0.001 . . . . . . A 29 B3K HG2 . 31272 1 215 . 1 . 1 29 29 B3K HG3 H 1 1.784 0.001 . . . . . . A 29 B3K HG3 . 31272 1 216 . 1 . 1 29 29 B3K HNZ1 H 1 2.810 0.000 . . . . . . A 29 B3K HNZ1 . 31272 1 217 . 1 . 1 29 29 B3K HNZ2 H 1 2.810 0.000 . . . . . . A 29 B3K HNZ2 . 31272 1 218 . 1 . 1 29 29 B3K HZ3 H 1 2.810 0.000 . . . . . . A 29 B3K HZ3 . 31272 1 219 . 1 . 1 30 30 LYS H H 1 8.185 0.001 . 1 . . . . A 30 LYS H . 31272 1 220 . 1 . 1 30 30 LYS HA H 1 4.018 0.001 . 1 . . . . A 30 LYS HA . 31272 1 221 . 1 . 1 30 30 LYS HB2 H 1 1.995 0.001 . 2 . . . . A 30 LYS HB2 . 31272 1 222 . 1 . 1 30 30 LYS HB3 H 1 1.995 0.001 . 2 . . . . A 30 LYS HB3 . 31272 1 223 . 1 . 1 30 30 LYS HG2 H 1 1.543 0.001 . 2 . . . . A 30 LYS HG2 . 31272 1 224 . 1 . 1 30 30 LYS HG3 H 1 1.452 0.000 . 2 . . . . A 30 LYS HG3 . 31272 1 225 . 1 . 1 30 30 LYS HD2 H 1 1.736 0.000 . 2 . . . . A 30 LYS HD2 . 31272 1 226 . 1 . 1 30 30 LYS HD3 H 1 1.736 0.000 . 2 . . . . A 30 LYS HD3 . 31272 1 227 . 1 . 1 30 30 LYS HE2 H 1 2.978 0.003 . 2 . . . . A 30 LYS HE2 . 31272 1 228 . 1 . 1 30 30 LYS HE3 H 1 2.978 0.003 . 2 . . . . A 30 LYS HE3 . 31272 1 229 . 1 . 1 31 31 GLU H H 1 8.746 0.001 . 1 . . . . A 31 GLU H . 31272 1 230 . 1 . 1 31 31 GLU HA H 1 4.124 0.000 . 1 . . . . A 31 GLU HA . 31272 1 231 . 1 . 1 31 31 GLU HB2 H 1 2.220 0.000 . 2 . . . . A 31 GLU HB2 . 31272 1 232 . 1 . 1 31 31 GLU HG2 H 1 2.458 0.000 . 2 . . . . A 31 GLU HG2 . 31272 1 233 . 1 . 1 31 31 GLU HG3 H 1 2.458 0.000 . 2 . . . . A 31 GLU HG3 . 31272 1 234 . 1 . 1 32 32 LYS H H 1 8.172 0.003 . 1 . . . . A 32 LYS H . 31272 1 235 . 1 . 1 32 32 LYS HA H 1 4.368 0.003 . 1 . . . . A 32 LYS HA . 31272 1 236 . 1 . 1 32 32 LYS HB2 H 1 1.778 0.003 . 2 . . . . A 32 LYS HB2 . 31272 1 237 . 1 . 1 32 32 LYS HB3 H 1 1.723 0.000 . 2 . . . . A 32 LYS HB3 . 31272 1 238 . 1 . 1 32 32 LYS HG2 H 1 1.442 0.000 . 2 . . . . A 32 LYS HG2 . 31272 1 239 . 1 . 1 32 32 LYS HG3 H 1 1.238 0.000 . 2 . . . . A 32 LYS HG3 . 31272 1 240 . 1 . 1 32 32 LYS HD2 H 1 1.542 0.002 . 2 . . . . A 32 LYS HD2 . 31272 1 241 . 1 . 1 32 32 LYS HD3 H 1 1.542 0.002 . 2 . . . . A 32 LYS HD3 . 31272 1 242 . 1 . 1 32 32 LYS HE2 H 1 2.808 0.001 . 2 . . . . A 32 LYS HE2 . 31272 1 243 . 1 . 1 32 32 LYS HE3 H 1 2.808 0.001 . 2 . . . . A 32 LYS HE3 . 31272 1 244 . 1 . 1 33 33 GLY H H 1 8.109 0.001 . 1 . . . . A 33 GLY H . 31272 1 245 . 1 . 1 33 33 GLY HA2 H 1 3.867 0.000 . 2 . . . . A 33 GLY HA2 . 31272 1 246 . 1 . 1 34 34 LEU H H 1 8.094 0.002 . 1 . . . . A 34 LEU H . 31272 1 247 . 1 . 1 34 34 LEU HA H 1 4.290 0.001 . 1 . . . . A 34 LEU HA . 31272 1 248 . 1 . 1 34 34 LEU HB2 H 1 1.456 0.000 . 2 . . . . A 34 LEU HB2 . 31272 1 249 . 1 . 1 34 34 LEU HB3 H 1 1.410 0.000 . 2 . . . . A 34 LEU HB3 . 31272 1 250 . 1 . 1 34 34 LEU HG H 1 1.455 0.000 . 1 . . . . A 34 LEU HG . 31272 1 251 . 1 . 1 34 34 LEU HD11 H 1 0.797 0.002 . 2 . . . . A 34 LEU HD11 . 31272 1 252 . 1 . 1 34 34 LEU HD12 H 1 0.797 0.002 . 2 . . . . A 34 LEU HD12 . 31272 1 253 . 1 . 1 34 34 LEU HD13 H 1 0.797 0.002 . 2 . . . . A 34 LEU HD13 . 31272 1 254 . 1 . 1 34 34 LEU HD21 H 1 0.844 0.002 . 2 . . . . A 34 LEU HD21 . 31272 1 255 . 1 . 1 34 34 LEU HD22 H 1 0.844 0.002 . 2 . . . . A 34 LEU HD22 . 31272 1 256 . 1 . 1 34 34 LEU HD23 H 1 0.844 0.002 . 2 . . . . A 34 LEU HD23 . 31272 1 257 . 1 . 1 35 35 PHE H H 1 8.181 0.001 . 1 . . . . A 35 PHE H . 31272 1 258 . 1 . 1 35 35 PHE HA H 1 4.568 0.001 . 1 . . . . A 35 PHE HA . 31272 1 259 . 1 . 1 35 35 PHE HB2 H 1 3.198 0.001 . 2 . . . . A 35 PHE HB2 . 31272 1 260 . 1 . 1 35 35 PHE HB3 H 1 2.958 0.000 . 2 . . . . A 35 PHE HB3 . 31272 1 261 . 1 . 1 35 35 PHE HD1 H 1 7.265 0.003 . 3 . . . . A 35 PHE HD1 . 31272 1 262 . 1 . 1 35 35 PHE HD2 H 1 7.265 0.003 . 3 . . . . A 35 PHE HD2 . 31272 1 263 . 1 . 1 35 35 PHE HE1 H 1 7.337 0.002 . 3 . . . . A 35 PHE HE1 . 31272 1 264 . 1 . 1 35 35 PHE HE2 H 1 7.337 0.002 . 3 . . . . A 35 PHE HE2 . 31272 1 265 . 1 . 1 35 35 PHE HZ H 1 7.283 0.000 . 1 . . . . A 35 PHE HZ . 31272 1 266 . 1 . 1 36 36 NH2 HN1 H 1 7.145 0.001 . 2 . . . . A 36 NH2 HN1 . 31272 1 267 . 1 . 1 36 36 NH2 HN2 H 1 7.487 0.002 . 2 . . . . A 36 NH2 HN2 . 31272 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 31272 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 Volume Data Height ?-? 1.398 7.100 2.14e+07 ga 433537 ?-? 2.079 10.580 1.21e+07 ga 452235 ?-? 2.367 10.581 1.65e+07 ga 727269 ?-? 7.555 10.580 1.00e+08 ga 5341381 ?-? 7.515 10.580 5.62e+07 ga 2553453 ?-? 1.173 10.579 2.54e+07 ga 745887 ?-? 0.984 9.804 1.85e+07 ga 522048 ?-? 1.865 9.803 3.58e+07 ga 860881 ?-? 2.823 9.803 3.31e+07 ga 941604 ?-? 2.680 9.803 1.61e+07 ga 465252 ?-? 4.613 9.805 3.27e+07 ga 1427421 ?-? 4.423 9.804 2.49e+07 ga 833296 ?-? 4.272 9.803 1.17e+08 ga 4719538 ?-? 4.118 9.804 5.47e+07 ga 1850260 ?-? 8.130 9.803 7.82e+06 ga 287056 ?-? 9.342 9.804 5.22e+06 ga 225931 ?-? 2.786 9.344 3.70e+07 ga 1337746 ?-? 2.723 9.345 6.57e+07 ga 2171155 ?-? 4.613 9.345 1.03e+08 ga 5122913 ?-? 4.414 9.344 1.08e+08 ga 3343009 ?-? 4.117 9.345 3.07e+07 ga 1221846 ?-? 8.949 9.345 3.51e+07 ga 1641491 ?-? 0.493 8.812 1.27e+07 ga 329721 ?-? 1.255 8.784 1.19e+07 ga 298793 ?-? 1.202 8.813 7.11e+07 ga 1791060 ?-? 1.172 8.946 1.55e+07 ga 424632 ?-? 0.983 8.937 8.26e+06 ga 332154 ?-? 0.949 8.945 1.25e+07 ga 406578 ?-? 0.906 8.945 1.30e+07 ga 332474 ?-? 0.893 8.782 8.44e+06 ga 279462 ?-? 0.873 8.812 3.29e+07 ga 815673 ?-? 1.367 8.812 3.27e+07 ga 1046006 ?-? 1.324 8.812 3.96e+07 ga 1213061 ?-? 1.494 8.784 5.06e+07 ga 1603735 ?-? 1.448 8.784 7.24e+06 ga 338543 ?-? 1.444 8.749 1.15e+07 ga 318459 ?-? 1.546 8.749 1.01e+07 ga 237373 ?-? 1.567 8.783 1.32e+07 ga 362165 ?-? 1.583 8.946 2.10e+07 ga 792288 ?-? 1.736 8.947 6.48e+07 ga 1703763 ?-? 1.690 8.946 7.53e+07 ga 2152464 ?-? 1.868 8.940 2.97e+07 ga 651759 ?-? 1.993 8.748 6.80e+07 ga 2035504 ?-? 2.039 8.950 8.97e+07 ga 2320833 ?-? 2.411 8.949 2.90e+07 ga 683242 ?-? 2.370 8.945 5.77e+06 ga 753310 ?-? 2.339 8.949 2.72e+07 ga 620912 ?-? 2.455 8.748 3.06e+07 ga 936463 ?-? 2.824 8.941 3.73e+07 ga 966211 ?-? 2.787 8.948 2.91e+07 ga 1036811 ?-? 2.724 8.950 4.08e+07 ga 1121914 ?-? 3.005 8.938 7.10e+07 ga 2729059 ?-? 2.995 8.784 7.54e+07 ga 2420787 ?-? 3.253 8.784 8.64e+07 ga 2570422 ?-? 3.245 8.812 5.10e+07 ga 1753411 ?-? 3.412 8.939 7.08e+07 ga 1987057 ?-? 3.930 8.938 3.97e+07 ga 1662730 ?-? 3.803 8.946 4.70e+07 ga 1954189 ?-? 3.856 8.784 4.15e+07 ga 1352784 ?-? 4.126 8.748 5.64e+07 ga 2279169 ?-? 4.102 8.784 1.96e+07 ga 815072 ?-? 4.017 8.747 3.80e+07 ga 1528236 ?-? 4.113 8.950 5.59e+07 ga 2593398 ?-? 4.276 8.747 2.47e+07 ga 1043151 ?-? 4.411 8.946 5.37e+07 ga 1875285 ?-? 4.371 8.946 1.27e+08 ga 5845188 ?-? 4.512 8.939 2.08e+07 ga 650271 ?-? 4.609 8.950 7.51e+06 ga 374618 ?-? 4.545 8.813 1.25e+08 ga 5159508 ?-? 4.407 8.814 7.55e+06 ga 260767 ?-? 4.605 8.750 6.88e+06 ga 313013 ?-? 4.713 8.813 8.73e+07 ga 3440328 ?-? 2.681 8.939 3.02e+07 ga 663587 ?-? 8.749 2.245 9.29e+07 ga 1906548 ?-? 8.750 2.209 2.75e+07 ga 1439221 ?-? 1.999 8.949 2.16e+07 ga 1754717 ?-? 0.795 8.434 1.82e+07 ga 594970 ?-? 0.940 8.270 6.29e+06 ga 282514 ?-? 0.799 8.186 5.59e+06 ga 279113 ?-? 0.845 8.182 6.43e+06 ga 224912 ?-? 0.846 8.095 7.96e+06 ga 404685 ?-? 0.800 8.095 9.67e+06 ga 412379 ?-? 0.905 8.117 5.80e+06 ga 261137 ?-? 1.042 8.011 1.22e+07 ga 501860 ?-? 0.958 8.012 1.28e+07 ga 551187 ?-? 1.172 8.117 1.41e+07 ga 591610 ?-? 1.237 8.166 3.92e+07 ga 554203 ?-? 1.203 8.353 3.14e+07 ga 923604 ?-? 1.328 8.151 6.68e+06 ga 435004 ?-? 1.370 8.153 1.09e+08 ga 4376697 ?-? 1.468 8.433 6.24e+07 ga 1717791 ?-? 1.490 8.354 7.80e+06 ga 320683 ?-? 1.454 8.183 8.79e+07 ga 1704050 ?-? 1.458 8.096 1.28e+08 ga 3219186 ?-? 1.494 8.153 6.56e+07 ga 2463053 ?-? 1.546 8.186 4.48e+07 ga 1160215 ?-? 1.564 8.156 3.04e+07 ga 422140 ?-? 1.590 8.117 1.40e+07 ga 367641 ?-? 1.796 8.156 1.06e+08 ga 2018129 ?-? 1.777 8.176 3.24e+07 ga 1827892 ?-? 1.726 8.173 8.43e+07 ga 1067560 ?-? 1.738 8.116 6.03e+07 ga 1498779 ?-? 1.965 8.012 8.58e+07 ga 2589335 ?-? 1.846 8.012 4.68e+07 ga 1631416 ?-? 1.745 8.012 5.53e+07 ga 1478696 ?-? 1.871 8.130 8.01e+06 ga 260217 ?-? 1.966 8.269 2.97e+07 ga 922751 ?-? 1.881 8.269 1.39e+07 ga 370392 ?-? 1.994 8.187 1.09e+08 ga 3950033 ?-? 2.040 8.130 3.55e+07 ga 1109001 ?-? 2.061 8.152 3.83e+07 ga 960786 ?-? 2.095 8.270 9.68e+07 ga 2713902 ?-? 2.240 8.269 7.50e+07 ga 2188499 ?-? 2.420 8.434 7.30e+07 ga 1487464 ?-? 2.456 8.270 2.48e+07 ga 915285 ?-? 2.420 8.254 2.30e+07 ga 416888 ?-? 2.577 8.270 4.77e+07 ga 1546552 ?-? 2.501 8.187 1.44e+08 ga 5559300 ?-? 2.367 8.116 8.63e+06 ga 300250 ?-? 2.419 8.128 1.05e+07 ga 209620 ?-? 2.503 8.101 1.27e+07 ga 270965 ?-? 2.677 8.130 3.52e+07 ga 1264045 ?-? 2.822 8.129 8.20e+07 ga 2181744 ?-? 2.955 8.184 5.59e+07 ga 1632527 ?-? 2.957 8.252 1.09e+07 ga 377549 ?-? 2.960 8.434 4.63e+07 ga 942801 ?-? 2.950 8.012 4.26e+07 ga 1916023 ?-? 3.197 8.185 2.70e+07 ga 881036 ?-? 3.228 8.118 7.25e+07 ga 2496053 ?-? 3.248 8.352 1.66e+07 ga 684348 ?-? 3.467 8.270 1.60e+07 ga 757846 ?-? 3.532 8.432 1.59e+07 ga 618952 ?-? 3.481 8.117 3.76e+07 ga 1554175 ?-? 3.464 8.013 9.00e+06 ga 401113 ?-? 3.676 8.012 5.03e+06 ga 234688 ?-? 3.798 8.352 5.96e+07 ga 1883512 ?-? 3.748 8.353 3.97e+07 ga 2056713 ?-? 3.925 8.438 1.15e+07 ga 313995 ?-? 3.803 8.270 1.34e+07 ga 375086 ?-? 3.865 8.106 1.24e+08 ga 2876603 ?-? 3.804 8.117 2.17e+07 ga 746321 ?-? 3.882 8.180 2.52e+07 ga 273061 ?-? 3.898 8.251 1.13e+08 ga 2715456 ?-? 4.017 8.103 2.60e+07 ga 489223 ?-? 3.962 8.104 1.42e+08 ga 2258068 ?-? 3.956 8.184 9.15e+06 ga 202890 ?-? 4.018 8.186 6.04e+07 ga 2455261 ?-? 4.096 8.353 5.05e+07 ga 2653392 ?-? 4.091 8.252 1.11e+08 ga 2138657 ?-? 4.114 8.271 3.49e+07 ga 2081006 ?-? 4.115 8.130 2.92e+07 ga 1095510 ?-? 4.115 8.011 8.06e+06 ga 271004 ?-? 4.123 8.172 4.42e+07 ga 1313217 ?-? 4.239 8.435 4.54e+07 ga 1194027 ?-? 4.238 8.251 2.56e+07 ga 646061 ?-? 4.275 8.012 4.87e+07 ga 1738424 ?-? 4.291 8.096 5.12e+07 ga 1893619 ?-? 4.290 8.184 1.06e+08 ga 3039380 ?-? 4.401 8.434 8.94e+06 ga 394133 ?-? 4.424 8.270 6.99e+06 ga 818005 ?-? 4.410 8.254 3.73e+07 ga 911678 ?-? 4.373 8.172 5.28e+07 ga 1455416 ?-? 4.420 8.118 6.52e+07 ga 2756186 ?-? 4.370 8.111 5.90e+07 ga 1412818 ?-? 4.541 8.354 1.30e+07 ga 535566 ?-? 4.517 8.129 4.86e+07 ga 1864167 ?-? 4.546 8.153 3.76e+07 ga 1740986 ?-? 4.610 8.188 2.14e+07 ga 671974 ?-? 4.570 8.182 4.27e+07 ga 1719821 ?-? 4.607 8.012 2.11e+07 ga 879922 ?-? 4.712 8.353 4.42e+07 ga 2067603 ?-? 4.756 8.153 1.16e+08 ga 4641181 ?-? 8.172 2.214 3.84e+07 ga 702860 ?-? 8.171 2.248 1.48e+07 ga 683394 ?-? 2.002 8.130 2.35e+07 ga 1100432 ?-? 1.693 8.117 1.71e+07 ga 1045112 ?-? 1.411 8.097 2.86e+07 ga 1125192 ?-? 0.794 7.938 8.52e+07 ga 3228994 ?-? 0.796 7.769 8.19e+06 ga 363961 ?-? 0.860 7.648 1.12e+07 ga 258824 ?-? 0.939 7.621 1.36e+07 ga 507525 ?-? 0.902 7.621 8.21e+06 ga 403965 ?-? 1.074 7.646 2.74e+07 ga 812273 ?-? 1.174 7.555 4.84e+07 ga 1742255 ?-? 1.255 7.600 6.26e+07 ga 1551947 ?-? 1.246 7.927 1.65e+07 ga 405414 ?-? 1.305 7.647 2.19e+07 ga 632228 ?-? 1.378 7.600 1.17e+07 ga 300599 ?-? 1.376 7.768 1.04e+07 ga 270986 ?-? 1.370 7.822 1.34e+07 ga 455695 ?-? 1.374 7.930 1.57e+07 ga 413187 ?-? 1.532 7.937 6.50e+07 ga 2426208 ?-? 1.466 7.939 9.87e+07 ga 2932528 ?-? 1.454 7.864 1.14e+08 ga 5959918 ?-? 1.493 7.822 1.04e+08 ga 4102848 ?-? 1.490 7.770 1.43e+07 ga 771264 ?-? 1.532 7.769 1.28e+08 ga 5881801 ?-? 1.480 7.685 3.98e+07 ga 703795 ?-? 1.566 7.685 5.29e+07 ga 1038272 ?-? 1.614 7.647 1.96e+07 ga 398499 ?-? 1.567 7.601 2.01e+07 ga 550657 ?-? 1.496 7.580 9.24e+06 ga 202213 ?-? 1.393 7.513 6.09e+06 ga 204644 ?-? 1.609 7.554 8.13e+06 ga 325211 ?-? 1.610 7.516 9.68e+06 ga 263225 ?-? 1.803 7.600 1.59e+07 ga 431812 ?-? 1.780 7.685 4.72e+07 ga 1031158 ?-? 1.740 7.683 2.31e+07 ga 742847 ?-? 1.940 7.927 7.19e+07 ga 2088105 ?-? 1.888 7.928 7.60e+07 ga 2268794 ?-? 1.940 7.771 4.62e+07 ga 1119101 ?-? 1.894 7.770 1.17e+07 ga 753332 ?-? 1.966 7.685 4.34e+07 ga 792226 ?-? 1.965 7.647 4.28e+07 ga 1139409 ?-? 1.881 7.647 6.60e+07 ga 1591935 ?-? 2.093 7.781 2.80e+07 ga 689315 ?-? 2.067 7.601 1.67e+07 ga 468744 ?-? 2.103 7.647 5.27e+07 ga 1375502 ?-? 2.086 7.553 7.09e+06 ga 255682 ?-? 2.074 7.510 6.71e+06 ga 208475 ?-? 2.242 7.780 3.16e+07 ga 903148 ?-? 2.373 7.556 2.78e+07 ga 1339240 ?-? 2.420 7.602 2.69e+07 ga 641533 ?-? 2.453 7.622 3.32e+07 ga 1060788 ?-? 2.502 7.685 7.21e+07 ga 1783775 ?-? 2.574 7.622 1.76e+07 ga 602199 ?-? 2.653 7.580 3.91e+07 ga 1393470 ?-? 2.653 7.430 1.31e+07 ga 349821 ?-? 2.749 7.514 8.81e+06 ga 305090 ?-? 2.817 7.511 6.97e+06 ga 276092 ?-? 2.869 7.579 1.82e+07 ga 732435 ?-? 2.870 7.430 9.12e+06 ga 300838 ?-? 2.959 7.487 4.87e+06 ga 238325 ?-? 2.961 7.600 1.69e+07 ga 598271 ?-? 2.950 7.780 1.13e+08 ga 3907349 ?-? 2.950 7.949 6.61e+07 ga 2374000 ?-? 3.004 7.928 3.17e+07 ga 986461 ?-? 2.995 7.865 2.03e+07 ga 843017 ?-? 3.255 7.864 5.84e+07 ga 1766253 ?-? 3.411 7.927 5.94e+07 ga 1646334 ?-? 3.531 7.938 4.28e+07 ga 1726562 ?-? 3.468 7.647 3.26e+07 ga 1354929 ?-? 3.228 7.555 6.61e+07 ga 2212486 ?-? 3.200 7.486 5.88e+06 ga 270100 ?-? 3.231 7.387 3.19e+07 ga 987504 ?-? 3.479 7.387 9.54e+07 ga 1930753 ?-? 3.481 7.555 3.46e+07 ga 1385589 ?-? 3.676 7.387 4.24e+07 ga 1372535 ?-? 3.678 7.647 1.43e+07 ga 589295 ?-? 3.675 7.780 2.44e+07 ga 874624 ?-? 3.674 7.950 8.30e+06 ga 308255 ?-? 3.798 7.822 2.45e+07 ga 647214 ?-? 3.748 7.822 1.53e+07 ga 713149 ?-? 3.856 7.864 1.55e+07 ga 659309 ?-? 3.929 7.930 2.80e+07 ga 974331 ?-? 3.978 7.865 4.67e+07 ga 2412751 ?-? 3.803 7.647 2.26e+07 ga 907137 ?-? 3.900 7.600 2.62e+07 ga 716949 ?-? 3.800 7.430 9.22e+06 ga 284666 ?-? 3.801 7.385 1.29e+07 ga 524016 ?-? 3.858 7.428 1.32e+07 ga 437609 ?-? 3.975 7.430 1.13e+07 ga 360888 ?-? 3.977 7.386 2.72e+07 ga 1089618 ?-? 4.101 7.930 3.47e+07 ga 1047382 ?-? 4.102 7.821 8.47e+07 ga 2521843 ?-? 4.098 7.864 2.86e+07 ga 1230428 ?-? 4.091 7.770 1.00e+08 ga 2523819 ?-? 4.114 7.686 1.82e+07 ga 429964 ?-? 4.105 7.580 1.33e+07 ga 843217 ?-? 4.092 7.600 3.16e+07 ga 765752 ?-? 4.282 7.684 5.88e+07 ga 1469296 ?-? 4.407 7.927 5.11e+07 ga 2228154 ?-? 4.409 7.770 2.03e+07 ga 831216 ?-? 4.421 7.555 1.38e+07 ga 1014965 ?-? 4.406 7.601 6.49e+07 ga 2541944 ?-? 4.373 7.557 9.19e+06 ga 348420 ?-? 4.324 7.429 3.34e+07 ga 1233017 ?-? 4.423 7.391 1.79e+07 ga 597341 ?-? 4.518 7.933 1.54e+07 ga 381273 ?-? 4.608 7.949 8.47e+06 ga 363222 ?-? 4.515 7.770 2.85e+07 ga 1123594 ?-? 4.608 7.781 5.15e+07 ga 1959087 ?-? 4.568 7.485 2.58e+07 ga 1369206 ?-? 4.679 7.429 2.19e+07 ga 879310 ?-? 4.756 7.600 4.17e+07 ga 1834907 ?-? 4.711 7.822 1.49e+07 ga 562553 ?-? 3.254 7.824 1.28e+07 ga 370951 ?-? 2.949 7.386 1.39e+07 ga 570739 ?-? 4.567 7.339 7.50e+06 ga 283758 ?-? 4.572 7.263 2.58e+07 ga 1281433 ?-? 4.545 7.227 3.17e+07 ga 1162828 ?-? 4.571 7.148 5.88e+06 ga 315073 ?-? 4.680 7.210 5.43e+07 ga 1529096 ?-? 4.404 7.226 4.70e+07 ga 1790597 ?-? 4.404 7.079 1.09e+07 ga 426187 ?-? 4.102 7.213 2.03e+07 ga 659842 ?-? 3.976 7.209 1.44e+07 ga 538600 ?-? 3.930 7.228 4.76e+07 ga 1577786 ?-? 3.412 7.226 1.07e+08 ga 2991426 ?-? 3.468 7.159 3.32e+07 ga 1090311 ?-? 3.469 7.098 4.95e+07 ga 1499100 ?-? 3.199 7.338 7.40e+06 ga 337447 ?-? 3.246 7.226 2.72e+07 ga 784816 ?-? 3.197 7.263 4.36e+07 ga 1509277 ?-? 3.255 7.091 1.90e+07 ga 612930 ?-? 3.257 6.947 1.30e+08 ga 3265008 ?-? 3.468 6.950 1.01e+07 ga 449636 ?-? 2.952 7.334 3.02e+07 ga 1093330 ?-? 2.957 7.263 4.91e+07 ga 1591955 ?-? 3.004 7.226 1.40e+08 ga 4536257 ?-? 2.867 7.211 4.04e+07 ga 1046708 ?-? 2.815 7.235 1.63e+07 ga 329747 ?-? 2.809 7.158 7.52e+06 ga 316026 ?-? 2.771 7.078 5.40e+07 ga 1267134 ?-? 2.806 7.097 1.96e+07 ga 671149 ?-? 2.883 7.080 5.60e+07 ga 1690879 ?-? 2.993 7.092 2.65e+07 ga 590329 ?-? 2.947 7.101 1.81e+07 ga 478229 ?-? 2.995 6.948 1.24e+08 ga 3373066 ?-? 2.654 7.210 8.45e+07 ga 1890305 ?-? 2.576 7.019 5.79e+06 ga 254077 ?-? 2.458 7.019 7.54e+06 ga 388692 ?-? 2.416 6.949 7.69e+06 ga 236594 ?-? 2.421 7.226 1.08e+07 ga 364660 ?-? 2.102 7.384 1.06e+07 ga 299884 ?-? 1.964 7.385 1.45e+07 ga 398517 ?-? 1.880 7.386 4.51e+07 ga 1300766 ?-? 1.821 7.429 6.56e+07 ga 2033850 ?-? 1.870 7.226 4.71e+07 ga 922995 ?-? 1.880 7.159 1.60e+07 ga 279994 ?-? 1.966 7.159 5.64e+07 ga 1318076 ?-? 1.966 7.096 8.56e+07 ga 2347028 ?-? 2.101 7.096 1.49e+07 ga 481666 ?-? 2.096 7.159 1.21e+07 ga 296421 ?-? 1.966 6.951 1.79e+07 ga 608288 ?-? 1.886 7.096 1.17e+07 ga 393056 ?-? 1.840 7.096 1.84e+07 ga 410123 ?-? 1.745 7.097 4.66e+07 ga 1194743 ?-? 1.783 7.159 3.58e+07 ga 664989 ?-? 1.880 6.950 8.98e+06 ga 227699 ?-? 1.809 6.949 1.47e+07 ga 372713 ?-? 1.750 6.951 9.45e+06 ga 371799 ?-? 1.616 7.429 7.63e+07 ga 1949716 ?-? 1.616 7.386 2.83e+07 ga 636606 ?-? 1.567 6.950 1.92e+07 ga 606293 ?-? 1.451 6.948 2.57e+07 ga 791559 ?-? 1.405 6.948 3.80e+07 ga 1014278 ?-? 1.558 7.097 3.42e+07 ga 769207 ?-? 1.468 7.097 3.68e+07 ga 767301 ?-? 1.559 7.158 4.62e+07 ga 785726 ?-? 1.472 7.159 4.61e+07 ga 770614 ?-? 1.453 7.211 4.66e+07 ga 1121104 ?-? 1.457 7.267 1.41e+07 ga 402223 ?-? 1.324 7.080 1.55e+07 ga 322165 ?-? 1.253 6.948 3.26e+07 ga 891971 ?-? 1.204 7.079 1.59e+07 ga 322478 ?-? 1.401 7.249 9.86e+06 ga 309109 ?-? 1.380 7.230 1.48e+07 ga 332848 ?-? 1.075 7.386 2.84e+07 ga 824909 ?-? 0.899 7.385 7.25e+06 ga 295057 ?-? 0.860 7.429 3.42e+07 ga 896488 ?-? 0.860 7.385 9.13e+06 ga 277713 ?-? 0.794 7.343 5.74e+06 ga 241617 ?-? 0.795 7.266 5.79e+06 ga 250522 ?-? 0.799 7.225 5.30e+06 ga 232725 ?-? 0.859 7.226 1.41e+07 ga 383851 ?-? 0.892 7.224 6.14e+06 ga 316700 ?-? 0.978 7.227 4.47e+07 ga 1323846 ?-? 0.960 7.157 1.33e+07 ga 416932 ?-? 1.048 7.157 9.77e+06 ga 302732 ?-? 1.042 7.096 2.92e+07 ga 939453 ?-? 0.957 7.096 5.04e+07 ga 1409526 ?-? 0.938 7.019 5.68e+06 ga 326106 ?-? 0.902 7.019 8.52e+06 ga 560978 ?-? 1.043 6.949 3.29e+07 ga 1026619 ?-? 0.959 6.950 2.89e+07 ga 1088521 ?-? 0.899 6.948 2.28e+07 ga 883553 ?-? 0.729 7.098 8.66e+06 ga 229721 ?-? 0.735 7.429 2.01e+07 ga 781186 ?-? 0.735 7.390 1.13e+07 ga 312606 ?-? 0.446 7.430 2.01e+07 ga 794974 ?-? 0.446 7.386 6.90e+06 ga 250247 ?-? 0.536 7.386 1.44e+07 ga 341249 ?-? 0.494 7.227 9.23e+06 ga 273297 ?-? 0.493 7.080 2.01e+07 ga 492126 ?-? 0.445 7.094 2.07e+07 ga 663215 ?-? 0.446 6.948 4.33e+07 ga 1651703 ?-? 0.864 7.081 2.50e+07 ga 382827 ?-? 0.904 7.095 9.17e+06 ga 441892 ?-? 1.744 7.156 1.69e+07 ga 471830 ?-? 3.677 7.102 1.26e+07 ga 370420 ?-? 3.862 7.095 7.84e+06 ga 279545 ?-? 4.545 6.610 8.25e+06 ga 258606 ?-? 4.290 6.729 4.98e+07 ga 1068972 ?-? 4.236 6.727 9.17e+06 ga 305444 ?-? 4.291 6.859 2.03e+07 ga 588983 ?-? 4.106 6.910 7.79e+06 ga 307833 ?-? 3.858 6.948 5.47e+07 ga 1680571 ?-? 3.976 6.947 3.09e+07 ga 995478 ?-? 3.933 6.728 1.42e+07 ga 379384 ?-? 3.977 6.605 3.98e+07 ga 1657179 ?-? 3.861 6.610 8.10e+06 ga 287383 ?-? 3.803 6.604 1.05e+07 ga 359165 ?-? 3.414 6.615 9.27e+06 ga 228642 ?-? 3.250 6.610 8.78e+07 ga 2139559 ?-? 2.997 6.610 6.64e+07 ga 1837115 ?-? 2.963 6.732 1.09e+07 ga 278877 ?-? 2.872 6.907 1.65e+07 ga 473838 ?-? 2.770 6.891 1.90e+07 ga 295923 ?-? 2.808 6.861 1.31e+07 ga 370537 ?-? 2.655 6.908 1.59e+07 ga 542422 ?-? 2.811 6.729 1.24e+07 ga 396122 ?-? 2.807 6.609 1.24e+07 ga 313748 ?-? 2.421 6.731 9.43e+06 ga 221133 ?-? 2.500 6.728 5.45e+06 ga 213398 ?-? 2.422 6.610 1.55e+07 ga 400438 ?-? 1.963 6.605 7.83e+06 ga 231054 ?-? 1.877 6.605 2.80e+07 ga 650594 ?-? 1.774 6.728 4.55e+07 ga 766676 ?-? 1.732 6.729 1.62e+07 ga 675854 ?-? 1.851 6.730 1.07e+07 ga 231647 ?-? 1.967 6.728 8.19e+06 ga 213567 ?-? 1.778 6.858 1.95e+07 ga 355746 ?-? 1.736 6.854 3.89e+06 ga 263633 ?-? 1.551 6.859 2.40e+07 ga 420441 ?-? 1.473 6.860 5.41e+07 ga 1284278 ?-? 1.554 6.728 3.65e+07 ga 604061 ?-? 1.469 6.730 7.95e+07 ga 1400375 ?-? 1.454 6.607 2.02e+07 ga 614681 ?-? 1.570 6.607 2.42e+07 ga 479527 ?-? 1.256 6.610 1.10e+07 ga 307464 ?-? 1.236 6.728 1.52e+07 ga 332650 ?-? 1.072 6.604 1.43e+07 ga 346733 ?-? 0.964 6.608 1.16e+07 ga 294434 ?-? 0.894 6.607 1.79e+07 ga 517877 ?-? 0.850 6.606 6.47e+06 ga 250590 ?-? 0.969 6.729 4.89e+07 ga 1215524 ?-? 0.968 6.856 1.35e+07 ga 358516 ?-? 0.844 6.858 1.58e+07 ga 532197 ?-? 0.800 6.858 5.43e+06 ga 223372 ?-? 0.846 6.729 1.30e+07 ga 467801 ?-? 0.798 6.728 1.03e+07 ga 375821 ?-? 0.485 6.609 7.79e+06 ga 309806 ?-? 0.440 6.610 5.80e+06 ga 273977 ?-? -0.149 6.861 1.47e+07 ga 518201 ?-? -0.148 6.730 2.96e+07 ga 935035 ?-? 0.533 6.190 4.22e+07 ga 694372 ?-? 0.798 6.348 1.14e+07 ga 448176 ?-? 1.041 6.349 2.15e+07 ga 649470 ?-? 0.960 6.349 2.89e+07 ga 794587 ?-? 1.172 6.188 1.80e+07 ga 365295 ?-? 1.306 6.188 2.56e+07 ga 526323 ?-? 1.239 6.347 1.48e+07 ga 353612 ?-? 1.468 6.348 5.07e+07 ga 1262567 ?-? 1.546 6.348 1.03e+07 ga 220394 ?-? 1.746 6.349 3.56e+07 ga 692463 ?-? 1.845 6.351 2.08e+07 ga 504565 ?-? 1.970 6.344 8.67e+06 ga 251811 ?-? 2.417 6.349 1.15e+08 ga 2286859 ?-? 2.959 6.349 1.00e+08 ga 2588772 ?-? 3.677 6.190 2.30e+07 ga 562951 ?-? 3.931 6.350 4.65e+07 ga 1538428 ?-? 4.239 6.350 9.03e+07 ga 2647289 ?-? 4.422 6.187 7.21e+06 ga 260117 ?-? -0.146 6.350 2.79e+07 ga 909049 ?-? 2.997 5.655 2.24e+07 ga 333508 ?-? 3.253 5.658 2.79e+07 ga 533394 ?-? 4.754 0.896 9.45e+06 ga 403205 ?-? 4.753 1.250 2.84e+07 ga 715767 ?-? 4.711 1.373 1.34e+08 ga 5408265 ?-? 4.678 1.464 1.14e+07 ga 437062 ?-? 4.755 1.497 2.35e+07 ga 659725 ?-? 4.754 1.563 1.71e+07 ga 363914 ?-? 4.753 1.804 8.27e+07 ga 1538936 ?-? 4.712 4.544 5.58e+07 ga 2104752 ?-? 4.676 2.865 6.93e+07 ga 1 ?-? 4.677 2.656 3.39e+07 ga 1 ?-? 4.754 2.058 6.11e+07 ga 1 ?-? -0.148 4.238 1.77e+07 ga 1 ?-? 0.448 4.330 1.24e+07 ga 349507 ?-? 0.859 4.325 7.15e+07 ga 848957 ?-? 0.796 4.292 6.88e+07 ga 2083121 ?-? 0.735 4.323 9.18e+07 ga 2462457 ?-? 0.990 4.273 8.32e+07 ga 2195251 ?-? 0.956 4.273 3.49e+07 ga 1527888 ?-? 1.041 4.273 7.81e+07 ga 2366800 ?-? 1.233 4.367 2.29e+07 ga 365705 ?-? 1.176 4.372 4.74e+07 ga 941156 ?-? 1.245 4.406 3.54e+07 ga 647493 ?-? 1.371 4.545 3.98e+07 ga 1795847 ?-? 1.533 4.519 3.62e+07 ga 955059 ?-? 1.439 4.371 4.82e+07 ga 685187 ?-? 1.372 4.406 2.01e+07 ga 542211 ?-? 1.464 4.292 1.60e+08 ga 2247580 ?-? 1.401 4.291 5.63e+07 ga 1488647 ?-? 1.615 4.328 5.81e+07 ga 868230 ?-? 1.610 4.368 2.29e+07 ga 367537 ?-? 1.562 4.293 7.12e+07 ga 916152 ?-? 1.539 4.372 4.79e+07 ga 949816 ?-? 1.770 4.372 5.78e+07 ga 805195 ?-? 1.718 4.371 5.29e+07 ga 1365594 ?-? 1.745 4.272 8.75e+07 ga 1600030 ?-? 1.820 4.325 3.41e+07 ga 505095 ?-? 1.783 4.295 6.53e+07 ga 1032208 ?-? 1.864 4.270 1.29e+08 ga 2509708 ?-? 1.965 4.271 5.95e+07 ga 1198037 ?-? 1.941 4.397 2.42e+07 ga 864930 ?-? 1.893 4.405 6.90e+07 ga 1485429 ?-? 1.894 4.544 7.37e+06 ga 256142 ?-? 1.993 4.608 9.64e+06 ga 321917 ?-? 2.093 4.421 1.58e+07 ga 556867 ?-? 2.079 4.329 1.25e+07 ga 245401 ?-? 2.080 4.372 1.59e+07 ga 501731 ?-? 2.241 4.421 2.97e+07 ga 889434 ?-? 2.220 4.274 7.35e+07 ga 1242441 ?-? 2.256 4.275 3.30e+07 ga 910911 ?-? 2.372 4.371 7.43e+07 ga 2344545 ?-? 2.503 4.293 9.93e+07 ga 1723944 ?-? 2.420 4.244 3.94e+07 ga 846184 ?-? 1.736 4.016 1.22e+07 ga 424953 ?-? 1.792 4.110 1.70e+07 ga 279043 ?-? 1.941 4.113 6.34e+07 ga 982402 ?-? 1.889 4.112 1.83e+07 ga 636432 ?-? 2.042 4.112 1.34e+08 ga 2542844 ?-? 1.999 4.100 3.28e+07 ga 1827878 ?-? 1.993 4.126 4.01e+07 ga 1622668 ?-? 1.994 4.015 1.36e+08 ga 2986805 ?-? 2.335 4.111 5.74e+07 ga 1075612 ?-? 2.235 4.122 2.00e+08 ga 3253352 ?-? 2.451 4.120 1.33e+08 ga 1979060 ?-? 2.499 4.018 1.58e+07 ga 464904 ?-? 2.821 4.520 2.36e+07 ga 540155 ?-? 2.723 4.407 3.90e+07 ga 940492 ?-? 2.569 4.424 7.20e+06 ga 279413 ?-? 2.680 4.262 7.53e+06 ga 226871 ?-? 2.829 4.246 2.69e+07 ga 272000 ?-? 2.820 4.276 7.07e+06 ga 373175 ?-? 2.786 4.108 1.23e+07 ga 255345 ?-? 2.864 4.107 4.36e+07 ga 501138 ?-? 2.724 4.091 2.10e+07 ga 309512 ?-? 2.655 4.104 3.41e+07 ga 908030 ?-? 2.950 4.607 2.72e+07 ga 948147 ?-? 2.961 4.242 7.27e+07 ga 1414917 ?-? 3.129 4.323 6.97e+07 ga 1629128 ?-? 3.200 4.567 1.86e+07 ga 1195746 ?-? 3.231 4.420 8.72e+07 ga 2892423 ?-? 3.256 4.103 1.30e+07 ga 234547 ?-? 3.481 4.420 8.80e+07 ga 3198506 ?-? 3.802 4.371 2.51e+07 ga 665430 ?-? 3.800 4.323 1.19e+08 ga 2575222 ?-? 4.119 4.613 1.92e+07 ga 1030869 ?-? 4.118 4.421 1.65e+08 ga 4814804 ?-? 4.129 4.273 3.93e+07 ga 611304 ?-? 4.423 4.613 2.41e+07 ga 1217690 ?-? 3.807 4.425 9.93e+06 ga 224644 ?-? 3.411 4.402 4.32e+07 ga 1 ?-? 4.406 3.005 2.60e+07 ga 1 ?-? 2.788 4.404 5.78e+07 ga 1 ?-? 2.678 4.517 4.78e+07 ga 1 ?-? 4.293 0.847 2.32e+07 ga 812968 ?-? 4.113 2.575 2.66e+07 ga 891475 ?-? 4.113 2.500 3.42e+07 ga 697948 ?-? 4.112 2.088 1.04e+08 ga 1768341 ?-? 1.534 4.090 1.91e+08 ga 6384096 ?-? 1.495 4.106 2.36e+08 ga 4627534 ?-? 1.452 4.096 9.84e+07 ga 3224089 ?-? 1.405 4.099 1.09e+07 ga 497685 ?-? 1.368 4.102 2.53e+07 ga 480777 ?-? 1.544 4.017 3.58e+07 ga 866322 ?-? 1.388 3.794 1.49e+07 ga 316196 ?-? 1.456 3.798 1.02e+07 ga 254257 ?-? 1.737 3.799 1.04e+08 ga 1129361 ?-? 1.692 3.802 5.26e+07 ga 1801363 ?-? 1.609 3.801 8.08e+07 ga 1567567 ?-? 1.867 3.935 2.59e+07 ga 332339 ?-? 1.882 3.802 2.48e+07 ga 560958 ?-? 1.968 3.803 3.73e+07 ga 692724 ?-? 2.087 3.802 1.18e+08 ga 2129245 ?-? 1.308 3.798 1.26e+07 ga 251838 ?-? 1.243 3.864 1.73e+07 ga 707189 ?-? 1.177 3.800 1.62e+07 ga 326406 ?-? 1.072 3.803 1.34e+07 ga 243019 ?-? 0.941 3.803 5.46e+07 ga 2212370 ?-? 0.903 3.803 4.75e+07 ga 1136824 ?-? 0.853 3.800 3.02e+07 ga 655355 ?-? 0.897 3.850 2.30e+07 ga 575991 ?-? 0.797 3.945 5.24e+06 ga 381084 ?-? 0.794 3.923 1.31e+07 ga 435438 ?-? 0.738 3.852 2.23e+07 ga 420940 ?-? 0.738 3.802 3.45e+07 ga 1006163 ?-? 0.534 3.804 1.47e+07 ga 273654 ?-? 0.448 3.872 2.04e+07 ga 1292676 ?-? 0.446 3.852 5.89e+07 ga 1737227 ?-? 0.447 3.806 1.50e+07 ga 275842 ?-? -0.145 3.935 9.93e+06 ga 240447 ?-? 0.971 3.926 3.95e+07 ga 1 ?-? 3.858 1.491 1.04e+07 ga 349935 ?-? 3.861 1.453 1.02e+07 ga 340263 ?-? 3.857 1.410 2.37e+07 ga 508206 ?-? 3.975 1.457 2.26e+08 ga 4745001 ?-? 3.857 1.821 6.11e+07 ga 1176186 ?-? 2.373 3.802 1.54e+07 ga 341311 ?-? 1.395 3.677 3.09e+07 ga 668259 ?-? 1.308 3.678 3.88e+07 ga 1114853 ?-? 1.535 3.528 1.40e+07 ga 346125 ?-? 1.466 3.524 2.76e+07 ga 967400 ?-? 0.957 3.461 1.35e+07 ga 380535 ?-? 0.794 3.532 1.30e+08 ga 3440057 ?-? 0.730 3.675 3.36e+07 ga 871927 ?-? 0.537 3.675 7.02e+07 ga 1368810 ?-? -0.147 3.533 7.41e+07 ga 2127792 ?-? 0.492 3.247 3.81e+07 ga 750457 ?-? 1.744 3.461 1.05e+07 ga 238515 ?-? 3.466 1.968 5.43e+07 ga 1379872 ?-? 3.466 2.097 3.50e+07 ga 789129 ?-? 3.467 1.882 2.82e+07 ga 703931 ?-? 3.473 1.044 4.38e+06 ga 494123 ?-? 3.467 1.074 3.15e+07 ga 571154 ?-? 3.464 0.448 1.58e+07 ga 628320 ?-? 0.533 3.131 3.57e+07 ga 419834 ?-? 0.447 3.128 1.58e+07 ga 252910 ?-? 0.735 3.133 4.47e+07 ga 1027016 ?-? 0.875 3.247 3.38e+07 ga 637232 ?-? 0.862 3.134 4.22e+07 ga 758247 ?-? 1.204 3.246 5.94e+07 ga 877850 ?-? 1.179 3.130 1.89e+07 ga 327841 ?-? 1.306 3.130 2.21e+07 ga 382594 ?-? 1.395 3.128 2.08e+07 ga 412134 ?-? 1.326 3.246 4.67e+07 ga 1075514 ?-? 1.614 3.131 7.12e+07 ga 1302883 ?-? 1.453 3.254 1.05e+07 ga 206700 ?-? 2.079 3.126 3.39e+07 ga 755776 ?-? 2.371 3.132 1.05e+07 ga 254680 ?-? 2.993 3.258 1.51e+08 ga 4296105 ?-? 2.959 3.189 3.14e+08 ga 9719606 ?-? 3.004 3.937 1.09e+08 ga 1731490 ?-? 2.995 3.855 9.80e+07 ga 1344198 ?-? 2.951 3.677 6.82e+07 ga 2132306 ?-? 3.132 3.800 2.75e+08 ga 5355119 ?-? 3.258 3.858 6.47e+07 ga 965812 ?-? 3.413 3.937 4.96e+07 ga 1349856 ?-? 3.800 4.093 1.42e+08 ga 2654403 ?-? 3.745 4.095 9.62e+07 ga 3435806 ?-? 3.903 4.102 5.23e+07 ga 4934433 ?-? 3.872 3.952 6.97e+08 ga 11037436 ?-? 3.900 4.077 3.62e+08 ga 8895280 ?-? 3.229 3.478 3.21e+08 ga 1 ?-? 3.409 3.004 2.75e+08 ga 1 ?-? -0.142 2.819 1.32e+07 ga 404892 ?-? 0.492 2.878 3.55e+07 ga 562336 ?-? 0.491 2.773 6.29e+07 ga 633067 ?-? 0.535 2.817 1.12e+07 ga 241521 ?-? 0.738 2.815 2.75e+07 ga 492705 ?-? 0.735 2.754 1.78e+07 ga 322004 ?-? 0.792 2.809 7.51e+06 ga 227358 ?-? 0.873 2.776 3.31e+07 ga 595313 ?-? 0.873 2.877 3.34e+07 ga 579836 ?-? 0.974 2.802 2.96e+07 ga 791330 ?-? 0.969 2.823 2.81e+07 ga 775793 ?-? 1.040 2.950 1.26e+07 ga 377333 ?-? 0.958 2.952 7.72e+06 ga 266477 ?-? 1.255 2.974 1.38e+07 ga 343681 ?-? 1.259 2.952 1.46e+07 ga 357082 ?-? 1.238 2.922 2.82e+07 ga 322659 ?-? 1.236 2.842 9.69e+06 ga 491993 ?-? 1.233 2.809 4.80e+07 ga 491151 ?-? 1.202 2.875 2.12e+07 ga 369112 ?-? 1.199 2.775 1.58e+07 ga 413785 ?-? 1.388 2.750 6.12e+07 ga 1057391 ?-? 1.327 2.776 3.51e+07 ga 521376 ?-? 1.540 2.808 9.70e+07 ga 1646911 ?-? 1.477 2.809 3.60e+07 ga 2204859 ?-? 1.446 2.810 5.87e+07 ga 2272252 ?-? 1.402 2.816 1.11e+08 ga 1471317 ?-? 1.328 2.877 1.88e+07 ga 381886 ?-? 1.373 2.921 4.52e+07 ga 689890 ?-? 1.454 2.976 3.06e+07 ga 551739 ?-? 1.556 2.982 3.44e+07 ga 638940 ?-? 1.648 2.926 4.70e+07 ga 630516 ?-? 1.609 2.915 6.22e+07 ga 686114 ?-? 1.738 2.974 5.54e+07 ga 1205767 ?-? 1.869 3.014 9.53e+06 ga 382490 ?-? 1.871 2.992 8.50e+06 ga 365124 ?-? 1.842 2.952 1.56e+07 ga 393290 ?-? 1.778 2.807 2.18e+07 ga 432758 ?-? 1.980 2.955 1.81e+07 ga 343412 ?-? 2.817 1.868 5.67e+07 ga 822361 ?-? 1.566 3.009 6.80e+06 ga 416093 ?-? 0.981 2.679 5.51e+07 ga 1 ?-? 0.939 2.577 1.11e+07 ga 391563 ?-? 0.794 2.678 9.18e+06 ga 1 ?-? 0.943 2.457 1.36e+07 ga 358078 ?-? 1.175 2.372 2.60e+08 ga 3882894 ?-? 1.257 2.419 9.83e+06 ga 228544 ?-? 1.044 2.248 1.35e+07 ga 290303 ?-? 0.940 2.096 2.64e+07 ga 358659 ?-? 0.897 2.066 3.22e+07 ga 1058136 ?-? 1.074 2.091 4.78e+07 ga 550645 ?-? 1.258 2.068 3.61e+07 ga 912819 ?-? 1.176 2.078 4.22e+07 ga 475907 ?-? 1.439 2.216 1.71e+07 ga 282922 ?-? 1.438 2.248 1.67e+07 ga 328082 ?-? 1.564 2.502 6.81e+07 ga 1376961 ?-? 1.477 2.502 1.12e+08 ga 2267537 ?-? 1.613 2.373 3.80e+07 ga 534505 ?-? 1.784 2.502 6.20e+07 ga 1524291 ?-? 1.989 2.501 2.08e+07 ga 465731 ?-? 2.246 2.451 4.59e+08 ga 6303876 ?-? 2.095 2.458 6.59e+07 ga 1455169 ?-? 2.052 2.410 2.97e+07 ga 1080377 ?-? 2.013 2.416 6.63e+07 ga 1298455 ?-? 2.079 2.370 5.83e+07 ga 952027 ?-? 2.046 2.341 8.05e+07 ga 1319478 ?-? 2.004 2.341 4.67e+07 ga 1417764 ?-? 2.090 2.234 3.51e+08 ga 5034277 ?-? 2.339 2.413 6.15e+08 ga 12419506 ?-? 2.453 2.574 3.64e+08 ga 7263223 ?-? 2.236 2.953 1.13e+07 ga 264385 ?-? 2.501 2.819 2.47e+07 ga 595597 ?-? 2.771 2.878 4.31e+08 ga 7290378 ?-? 2.654 2.864 3.83e+08 ga 1 ?-? 2.420 2.962 2.61e+08 ga 1 ?-? 2.573 2.089 4.92e+07 ga 875306 ?-? 2.572 2.249 4.66e+07 ga 761108 ?-? 2.676 1.867 3.00e+07 ga 566188 ?-? 1.610 2.083 2.80e+08 ga 3934785 ?-? 1.745 1.965 4.10e+08 ga 4787795 ?-? 1.614 1.958 7.20e+07 ga 705178 ?-? 1.547 2.005 8.73e+07 ga 1606518 ?-? 1.453 1.998 9.92e+07 ga 1542725 ?-? 1.495 2.066 2.97e+07 ga 628700 ?-? 1.374 1.899 8.04e+07 ga 1229584 ?-? 1.455 1.728 2.51e+08 ga 3011288 ?-? 1.567 1.781 3.13e+08 ga 3874520 ?-? 1.592 1.739 7.49e+07 ga 3967278 ?-? 1.550 1.729 2.99e+08 ga 4920908 ?-? 1.249 1.891 6.26e+07 ga 615909 ?-? 1.254 1.799 9.43e+07 ga 1243050 ?-? 1.235 1.724 8.01e+07 ga 1006594 ?-? 1.175 1.617 7.26e+07 ga 911885 ?-? 1.257 1.567 3.20e+08 ga 3550471 ?-? 1.376 1.634 1.47e+08 ga 1531106 ?-? 1.376 1.596 7.70e+07 ga 1837592 ?-? 1.055 1.966 1.03e+08 ga 1567621 ?-? 0.957 1.965 5.49e+07 ga 1499517 ?-? 1.042 1.753 7.06e+07 ga 1280343 ?-? 1.073 1.619 3.71e+07 ga 629620 ?-? 0.950 1.743 9.58e+07 ga 1973905 ?-? 0.905 1.741 5.20e+07 ga 1838392 ?-? 0.939 1.691 6.58e+07 ga 1257346 ?-? 0.901 1.694 6.91e+07 ga 1626689 ?-? 0.942 1.589 8.21e+07 ga 1362253 ?-? 0.900 1.569 1.17e+08 ga 1703160 ?-? 0.861 1.619 1.39e+08 ga 2592717 ?-? 1.885 2.095 5.98e+07 ga 1061002 ?-? 2.064 1.802 2.45e+08 ga 3945570 ?-? 1.485 1.783 1.78e+08 ga 2285639 ?-? 1.372 1.948 3.69e+07 ga 564214 ?-? 1.622 1.881 3.24e+07 ga 940750 ?-? 1.089 1.966 3.84e+07 ga 1272250 ?-? 1.881 1.077 1.47e+08 ga 1490460 ?-? 1.844 1.039 8.38e+07 ga 1678690 ?-? 1.870 0.995 1.45e+08 ga 4041109 ?-? 1.863 0.969 1.06e+08 ga 5455306 ?-? 1.820 0.861 3.01e+07 ga 495177 ?-? 1.813 0.902 8.30e+07 ga 1122848 ?-? 0.737 1.813 1.10e+08 ga 2045919 ?-? 0.738 1.618 7.40e+07 ga 921028 ?-? 0.798 1.535 4.89e+07 ga 1629968 ?-? 0.798 1.455 1.45e+08 ga 3644230 ?-? 0.741 1.392 1.15e+08 ga 1325705 ?-? 0.733 1.306 4.98e+07 ga 964723 ?-? 0.741 1.492 2.30e+07 ga 352239 ?-? 0.846 1.461 8.95e+07 ga 3264956 ?-? 0.847 1.413 1.14e+08 ga 1845347 ?-? 0.798 1.404 7.63e+07 ga 1787226 ?-? 0.897 1.497 6.46e+07 ga 1533783 ?-? 0.898 1.416 7.55e+07 ga 2406604 ?-? 0.869 1.332 1.03e+08 ga 939210 ?-? 1.250 1.378 7.88e+08 ga 8442672 ?-? 1.207 1.322 5.06e+08 ga 4871629 ?-? 1.463 1.535 2.27e+09 ga 22905636 ?-? 0.900 1.257 8.56e+07 ga 3086144 ?-? 0.869 1.211 1.56e+07 ga 447150 ?-? 0.736 1.255 3.20e+07 ga 674274 ?-? 0.964 1.043 3.87e+08 ga 8031006 ?-? 0.900 1.044 6.71e+07 ga 2071322 ?-? 0.797 0.995 3.57e+07 ga 2041188 ?-? 0.798 0.969 1.37e+08 ga 2899070 ?-? 0.739 0.899 1.68e+08 ga 3212232 ?-? 1.820 0.449 1.18e+08 ga 3276140 ?-? 1.613 0.535 2.05e+07 ga 492438 ?-? 1.616 0.449 7.16e+07 ga 1924013 ?-? 1.397 0.449 3.19e+07 ga 1008811 ?-? 1.390 0.541 5.25e+07 ga 615771 ?-? 1.306 0.534 1.76e+08 ga 2519717 ?-? 1.310 0.453 3.92e+07 ga 647044 ?-? 1.252 0.449 2.15e+07 ga 686068 ?-? 0.446 1.965 1.73e+07 ga 355878 ?-? 0.447 1.046 3.11e+07 ga 1090213 ?-? 0.959 0.449 5.71e+07 ga 1864345 ?-? 0.890 0.450 1.02e+08 ga 2766774 ?-? 0.872 0.489 1.90e+08 ga 1922651 ?-? 0.851 0.449 5.23e+07 ga 2049989 ?-? 0.963 0.537 1.14e+07 ga 248240 ?-? 0.733 0.539 2.16e+08 ga 3519037 ?-? 0.734 0.448 1.50e+08 ga 5240025 ?-? 0.736 0.961 8.52e+07 ga 1658153 ?-? 0.741 0.990 1.33e+07 ga 832137 ?-? 0.971 -0.148 1.91e+07 ga 570841 ?-? 0.792 -0.145 1.47e+08 ga 5486408 ?-? 1.534 -0.147 1.62e+07 ga 397473 ?-? 1.467 -0.147 9.50e+07 ga 2731406 ?-? 1.237 -0.140 1.54e+07 ga 504361 ?-? -0.148 1.777 9.05e+06 ga 276087 ?-? -0.146 1.722 1.13e+07 ga 278872 ?-? 7.226 5.656 9.66e+06 ga 332526 ?-? 6.945 5.656 1.63e+07 ga 523564 ?-? 8.118 6.189 2.21e+07 ga 592816 ?-? 7.646 6.189 4.32e+07 ga 1164289 ?-? 8.251 6.351 7.15e+06 ga 226568 ?-? 7.936 6.348 1.02e+07 ga 371551 ?-? 7.228 6.351 2.77e+07 ga 998636 ?-? 7.096 6.351 2.21e+07 ga 751506 ?-? 6.952 6.359 1.47e+07 ga 401677 ?-? 6.855 6.347 3.20e+07 ga 868566 ?-? 6.725 6.348 2.25e+08 ga 7943359 ?-? 6.601 6.349 3.42e+07 ga 905074 ?-? 7.385 6.604 2.44e+08 ga 11833642 ?-? 7.225 6.611 2.65e+08 ga 8288878 ?-? 7.092 6.610 3.14e+07 ga 650609 ?-? 7.081 6.555 4.37e+07 ga 611398 ?-? 6.889 6.555 2.23e+08 ga 3119943 ?-? 6.725 6.618 7.61e+07 ga 1125125 ?-? 6.946 6.611 4.68e+07 ga 1321145 ?-? 7.093 6.732 2.53e+07 ga 572035 ?-? 6.860 6.731 3.15e+08 ga 14065746 ?-? 7.224 6.728 2.98e+07 ga 709222 ?-? 7.579 6.910 3.83e+08 ga 20248848 ?-? 7.620 7.019 3.56e+08 ga 18576030 ?-? 7.864 6.949 2.54e+07 ga 911776 ?-? 7.948 7.102 2.28e+07 ga 682812 ?-? 7.927 7.227 3.98e+07 ga 1088003 ?-? 7.863 7.210 4.33e+07 ga 1592005 ?-? 7.390 7.104 1.35e+08 ga 5497683 ?-? 7.485 7.147 2.79e+08 ga 15934352 ?-? 7.506 7.107 4.73e+07 ga 934248 ?-? 7.516 7.246 1.64e+08 ga 8431883 ?-? 7.428 7.209 7.31e+07 ga 2329584 ?-? 7.948 7.332 3.04e+08 ga 13790066 ?-? 7.946 7.386 2.40e+07 ga 763039 ?-? 7.389 8.118 9.95e+06 ga 452335 ?-? 7.486 8.183 1.79e+07 ga 901390 ?-? 7.555 8.118 5.28e+07 ga 2957134 ?-? 7.646 8.270 3.96e+07 ga 1929730 ?-? 7.601 8.251 6.08e+07 ga 2137554 ?-? 7.602 8.436 1.11e+07 ga 292013 ?-? 7.767 8.436 8.68e+06 ga 209817 ?-? 7.821 8.353 4.83e+07 ga 2021643 ?-? 7.780 8.270 4.00e+07 ga 1749216 ?-? 7.687 8.186 1.68e+07 ga 601880 ?-? 7.596 8.152 6.18e+06 ga 250040 ?-? 7.642 8.118 7.50e+06 ga 335095 ?-? 7.780 8.012 5.14e+07 ga 2059419 ?-? 7.686 8.013 5.12e+07 ga 2084327 ?-? 7.768 7.932 9.82e+07 ga 3798581 ?-? 7.939 8.432 7.55e+07 ga 2256730 ?-? 7.863 8.785 4.46e+07 ga 1685033 ?-? 7.821 8.784 4.68e+07 ga 2111945 ?-? 7.926 8.939 3.59e+07 ga 1638303 ?-? 7.765 8.938 5.68e+06 ga 224790 ?-? 8.129 8.945 1.23e+08 ga 4211936 ?-? 8.148 8.812 8.05e+06 ga 280291 ?-? 8.177 8.748 6.15e+07 ga 2662521 ?-? 8.353 8.813 3.28e+07 ga 1557455 ?-? 8.251 8.434 6.41e+07 ga 2040938 ?-? 8.944 7.554 4.77e+06 ga 339303 ?-? 7.261 8.185 1.22e+07 ga 515027 ?-? 7.144 8.186 6.69e+06 ga 204370 ?-? 8.175 6.731 7.50e+06 ga 224725 ?-? 8.012 7.102 8.51e+06 ga 255719 ?-? 7.684 7.162 9.14e+06 ga 264033 ?-? 7.340 7.267 8.42e+08 ga 58613312 ?-? 7.242 7.105 3.13e+08 ga 9052297 ?-? 7.158 7.098 4.15e+08 ga 16706512 ?-? 7.158 6.952 5.20e+07 ga 2335464 ?-? 7.095 6.951 3.59e+08 ga 22359922 ?-? 8.435 6.350 5.15e+07 ga 1707311 ?-? 6.610 5.658 1.05e+08 ga 2330897 ?-? 7.226 8.939 1.76e+07 ga 876409 ?-? 7.226 8.812 1.64e+07 ga 644983 ?-? 8.354 1.324 2.55e+07 ga 530610 ?-? 8.353 1.374 9.38e+06 ga 363339 ?-? 1.609 10.579 1.50e+07 ga 567973 ; 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 . . . 4.666 . . 31272 1 2 . . H 1 H . 'not observed' 12.02 ppm . . . 4.666 . . 31272 1 stop_ save_