data_31278 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31278 _Entry.Title ; Backbone Modification in the Villin Headpiece Miniprotein: HP35 with Calpha-methyl-Phe at Positions 6 and 17, ACPC at Position 29 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-10-09 _Entry.Accession_date 2025-10-09 _Entry.Last_release_date 2025-10-14 _Entry.Original_release_date 2025-10-14 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Y. Lin Y. . . . 31278 2 R. David R. M. . . 31278 3 D. Amin D. M. . . 31278 4 S. Osborne S. W.J. . . 31278 5 W. Horne W. S. . . 31278 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'STRUCTURAL PROTEIN' . 31278 'heterogeneous backbone' . 31278 miniprotein . 31278 proteomimetic . 31278 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31278 spectral_peak_list 1 31278 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 266 31278 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 . 31278 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9YM7 'BMRB Entry Tracking System' 31278 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31278 _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. . . . 31278 1 2 R. David R. M. . . 31278 1 3 D. Amin D. M. . . 31278 1 4 S. Osborne S. W.J. . . 31278 1 5 W. Horne W. S. . . 31278 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31278 _Assembly.ID 1 _Assembly.Name 'Villin-1 headpiece: Met12Nle, Phe6alphaMePhe, Phe17alphaMePhe, Lys29ACPC' _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 . . . . . . 31278 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31278 _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 ; LSDEDXKAVFGLTRSAXANL 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 4054.692 _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 . 31278 1 2 . SER . 31278 1 3 . ASP . 31278 1 4 . GLU . 31278 1 5 . ASP . 31278 1 6 . A1APM . 31278 1 7 . LYS . 31278 1 8 . ALA . 31278 1 9 . VAL . 31278 1 10 . PHE . 31278 1 11 . GLY . 31278 1 12 . NLE . 31278 1 13 . THR . 31278 1 14 . ARG . 31278 1 15 . SER . 31278 1 16 . ALA . 31278 1 17 . A1APM . 31278 1 18 . ALA . 31278 1 19 . ASN . 31278 1 20 . LEU . 31278 1 21 . PRO . 31278 1 22 . LEU . 31278 1 23 . TRP . 31278 1 24 . LYS . 31278 1 25 . GLN . 31278 1 26 . GLN . 31278 1 27 . ASN . 31278 1 28 . LEU . 31278 1 29 . XCP . 31278 1 30 . LYS . 31278 1 31 . GLU . 31278 1 32 . LYS . 31278 1 33 . GLY . 31278 1 34 . LEU . 31278 1 35 . PHE . 31278 1 36 . NH2 . 31278 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 31278 1 . SER 2 2 31278 1 . ASP 3 3 31278 1 . GLU 4 4 31278 1 . ASP 5 5 31278 1 . A1APM 6 6 31278 1 . LYS 7 7 31278 1 . ALA 8 8 31278 1 . VAL 9 9 31278 1 . PHE 10 10 31278 1 . GLY 11 11 31278 1 . NLE 12 12 31278 1 . THR 13 13 31278 1 . ARG 14 14 31278 1 . SER 15 15 31278 1 . ALA 16 16 31278 1 . A1APM 17 17 31278 1 . ALA 18 18 31278 1 . ASN 19 19 31278 1 . LEU 20 20 31278 1 . PRO 21 21 31278 1 . LEU 22 22 31278 1 . TRP 23 23 31278 1 . LYS 24 24 31278 1 . GLN 25 25 31278 1 . GLN 26 26 31278 1 . ASN 27 27 31278 1 . LEU 28 28 31278 1 . XCP 29 29 31278 1 . LYS 30 30 31278 1 . GLU 31 31 31278 1 . LYS 32 32 31278 1 . GLY 33 33 31278 1 . LEU 34 34 31278 1 . PHE 35 35 31278 1 . NH2 36 36 31278 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 31278 _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 . . . . . . . . . . . . . 31278 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 31278 _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' . . . . . . . . . . . . . . . . 31278 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_A1APM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_A1APM _Chem_comp.Entry_ID 31278 _Chem_comp.ID A1APM _Chem_comp.Provenance . _Chem_comp.Name alpha-methyl-L-phenylalanine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code A1APM _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge . _Chem_comp.Paramagnetic . _Chem_comp.Aromatic . _Chem_comp.Formula 'C10 H13 N O2' _Chem_comp.Formula_weight 179.216 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N . . . . . no . . . . . . . . . . . . . . 1 . 31278 A1APM CA . CA . . C . . S . . . . . no . . . . . . . . . . . . . . 2 . 31278 A1APM C . C . . C . . N . . . . . no . . . . . . . . . . . . . . 3 . 31278 A1APM O . O . . O . . N . . . . . no . . . . . . . . . . . . . . 4 . 31278 A1APM CB . CB . . C . . N . . . . . no . . . . . . . . . . . . . . 5 . 31278 A1APM CG . CG . . C . . N . . . . . yes . . . . . . . . . . . . . . 6 . 31278 A1APM CD1 . CD1 . . C . . N . . . . . yes . . . . . . . . . . . . . . 7 . 31278 A1APM CD2 . CD2 . . C . . N . . . . . yes . . . . . . . . . . . . . . 8 . 31278 A1APM CE1 . CE1 . . C . . N . . . . . yes . . . . . . . . . . . . . . 9 . 31278 A1APM CE2 . CE2 . . C . . N . . . . . yes . . . . . . . . . . . . . . 10 . 31278 A1APM CZ . CZ . . C . . N . . . . . yes . . . . . . . . . . . . . . 11 . 31278 A1APM CM . CM . . C . . N . . . . . no . . . . . . . . . . . . . . 12 . 31278 A1APM OXT . OXT . . O . . N . . . . . no . . . . . . . . . . . . . . 13 . 31278 A1APM H . H . . H . . N . . . . . no . . . . . . . . . . . . . . 14 . 31278 A1APM H2 . H2 . . H . . N . . . . . no . . . . . . . . . . . . . . 15 . 31278 A1APM HB2 . HB2 . . H . . N . . . . . no . . . . . . . . . . . . . . 16 . 31278 A1APM HB3 . HB3 . . H . . N . . . . . no . . . . . . . . . . . . . . 17 . 31278 A1APM HD1 . HD1 . . H . . N . . . . . no . . . . . . . . . . . . . . 18 . 31278 A1APM HD2 . HD2 . . H . . N . . . . . no . . . . . . . . . . . . . . 19 . 31278 A1APM HE1 . HE1 . . H . . N . . . . . no . . . . . . . . . . . . . . 20 . 31278 A1APM HE2 . HE2 . . H . . N . . . . . no . . . . . . . . . . . . . . 21 . 31278 A1APM HZ . HZ . . H . . N . . . . . no . . . . . . . . . . . . . . 22 . 31278 A1APM HM11 . HM11 . . H . . N . . . . . no . . . . . . . . . . . . . . 23 . 31278 A1APM HM2 . HM2 . . H . . N . . . . . no . . . . . . . . . . . . . . 24 . 31278 A1APM HM1 . HM1 . . H . . N . . . . . no . . . . . . . . . . . . . . 25 . 31278 A1APM HXT . HXT . . H . . N . . . . . no . . . . . . . . . . . . . . 26 . 31278 A1APM stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING CM CA no N 1 . 31278 A1APM 2 . SING N CA no N 2 . 31278 A1APM 3 . SING CA C no N 3 . 31278 A1APM 4 . SING CA CB no N 4 . 31278 A1APM 5 . DOUB O C no N 5 . 31278 A1APM 6 . SING CB CG no N 6 . 31278 A1APM 7 . DOUB CD2 CG yes N 7 . 31278 A1APM 8 . SING CD2 CE2 yes N 8 . 31278 A1APM 9 . SING CG CD1 yes N 9 . 31278 A1APM 10 . DOUB CE2 CZ yes N 10 . 31278 A1APM 11 . DOUB CD1 CE1 yes N 11 . 31278 A1APM 12 . SING CZ CE1 yes N 12 . 31278 A1APM 13 . SING C OXT no N 13 . 31278 A1APM 14 . SING N H no N 14 . 31278 A1APM 15 . SING N H2 no N 15 . 31278 A1APM 16 . SING CB HB2 no N 16 . 31278 A1APM 17 . SING CB HB3 no N 17 . 31278 A1APM 18 . SING CD1 HD1 no N 18 . 31278 A1APM 19 . SING CD2 HD2 no N 19 . 31278 A1APM 20 . SING CE1 HE1 no N 20 . 31278 A1APM 21 . SING CE2 HE2 no N 21 . 31278 A1APM 22 . SING CZ HZ no N 22 . 31278 A1APM 23 . SING CM HM11 no N 23 . 31278 A1APM 24 . SING CM HM2 no N 24 . 31278 A1APM 25 . SING CM HM1 no N 25 . 31278 A1APM 26 . SING OXT HXT no N 26 . 31278 A1APM stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 31278 _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 31278 NH2 N SMILES ACDLabs 10.04 31278 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 31278 NH2 [NH2] SMILES CACTVS 3.341 31278 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 31278 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 31278 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31278 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 31278 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 . 31278 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 31278 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 31278 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 . 31278 NH2 2 . SING N HN2 N N 2 . 31278 NH2 stop_ save_ save_chem_comp_NLE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NLE _Chem_comp.Entry_ID 31278 _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 31278 NLE CCCC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31278 NLE CCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 31278 NLE CCCC[CH](N)C(O)=O SMILES CACTVS 3.341 31278 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 31278 NLE LRQKBLKVPFOOQJ-YFKPBYRVSA-N InChIKey InChI 1.03 31278 NLE O=C(O)C(N)CCCC SMILES ACDLabs 10.04 31278 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 31278 NLE L-norleucine 'SYSTEMATIC NAME' ACDLabs 10.04 31278 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 . 31278 NLE CA CA CA CA . C . . S 0 . . . 1 N N . . . . 15.812 . 40.611 . 17.285 . 0.763 0.319 0.492 2 . 31278 NLE C C C C . C . . N 0 . . . 1 N N . . . . 16.773 . 41.690 . 16.789 . 2.084 -0.218 0.003 3 . 31278 NLE O O O O . O . . N 0 . . . 1 N N . . . . 16.479 . 42.322 . 15.753 . 2.747 0.426 -0.776 4 . 31278 NLE OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 17.818 . 41.883 . 17.441 . 2.524 -1.411 0.433 5 . 31278 NLE CB CB CB CB . C . . N 0 . . . 1 N N . . . . 14.816 . 41.205 . 18.283 . -0.375 -0.340 -0.289 6 . 31278 NLE CG CG CG CG . C . . N 0 . . . 1 N N . . . . 13.697 . 40.254 . 18.678 . -1.718 0.110 0.290 7 . 31278 NLE CD CD CD CD . C . . N 0 . . . 1 N N . . . . 12.730 . 40.911 . 19.645 . -2.857 -0.549 -0.491 8 . 31278 NLE CE CE CE CE . C . . N 0 . . . 1 N N . . . . 11.636 . 39.956 . 20.071 . -4.200 -0.099 0.087 9 . 31278 NLE H H H 1HN . H . . N 0 . . . 1 N N . . . . 16.728 . 38.807 . 17.216 . 0.822 2.004 -0.689 10 . 31278 NLE HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N Y . . . . 17.429 . 39.863 . 18.245 . -0.129 2.166 0.666 11 . 31278 NLE HA HA HA HA . H . . N 0 . . . 1 N N . . . . 15.250 . 40.215 . 16.426 . 0.652 0.097 1.553 12 . 31278 NLE HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 18.329 . 42.568 . 17.026 . 3.377 -1.713 0.092 13 . 31278 NLE HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 15.369 . 41.477 . 19.194 . -0.315 -0.046 -1.337 14 . 31278 NLE HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 14.345 . 42.069 . 17.792 . -0.290 -1.424 -0.211 15 . 31278 NLE HG2 HG2 HG2 1HG . H . . N 0 . . . 1 N N . . . . 13.147 . 39.956 . 17.773 . -1.779 -0.184 1.338 16 . 31278 NLE HG3 HG3 HG3 2HG . H . . N 0 . . . 1 N N . . . . 14.143 . 39.379 . 19.173 . -1.803 1.194 0.211 17 . 31278 NLE HD2 HD2 HD2 1HD . H . . N 0 . . . 1 N N . . . . 13.286 . 41.234 . 20.538 . -2.796 -0.255 -1.539 18 . 31278 NLE HD3 HD3 HD3 2HD . H . . N 0 . . . 1 N N . . . . 12.263 . 41.768 . 19.138 . -2.772 -1.633 -0.413 19 . 31278 NLE HE1 HE1 HE1 1HE . H . . N 0 . . . 1 N N . . . . 11.747 . 39.724 . 21.141 . -4.284 0.985 0.009 20 . 31278 NLE HE2 HE2 HE2 2HE . H . . N 0 . . . 1 N N . . . . 10.655 . 40.422 . 19.897 . -5.011 -0.568 -0.469 21 . 31278 NLE HE3 HE3 HE3 3HE . H . . N 0 . . . 1 N N . . . . 11.711 . 39.028 . 19.485 . -4.260 -0.393 1.135 22 . 31278 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 . 31278 NLE 2 . SING N H N N 2 . 31278 NLE 3 . SING N HN2 N N 3 . 31278 NLE 4 . SING CA C N N 4 . 31278 NLE 5 . SING CA CB N N 5 . 31278 NLE 6 . SING CA HA N N 6 . 31278 NLE 7 . DOUB C O N N 7 . 31278 NLE 8 . SING C OXT N N 8 . 31278 NLE 9 . SING OXT HXT N N 9 . 31278 NLE 10 . SING CB CG N N 10 . 31278 NLE 11 . SING CB HB2 N N 11 . 31278 NLE 12 . SING CB HB3 N N 12 . 31278 NLE 13 . SING CG CD N N 13 . 31278 NLE 14 . SING CG HG2 N N 14 . 31278 NLE 15 . SING CG HG3 N N 15 . 31278 NLE 16 . SING CD CE N N 16 . 31278 NLE 17 . SING CD HD2 N N 17 . 31278 NLE 18 . SING CD HD3 N N 18 . 31278 NLE 19 . SING CE HE1 N N 19 . 31278 NLE 20 . SING CE HE2 N N 20 . 31278 NLE 21 . SING CE HE3 N N 21 . 31278 NLE stop_ save_ save_chem_comp_XCP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_XCP _Chem_comp.Entry_ID 31278 _Chem_comp.ID XCP _Chem_comp.Provenance PDB _Chem_comp.Name '(1S,2S)-2-aminocyclopentanecarboxylic acid' _Chem_comp.Type PEPTIDE-LIKE _Chem_comp.BMRB_code XCP _Chem_comp.PDB_code XCP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code X _Chem_comp.Three_letter_code XCP _Chem_comp.Number_atoms_all 20 _Chem_comp.Number_atoms_nh 9 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H11NO2/c7-5-3-1-2-4(5)6(8)9/h4-5H,1-3,7H2,(H,8,9)/t4-,5-/m0/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H11 N O2' _Chem_comp.Formula_weight 129.157 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 3C3H _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1CC(C(C1)N)C(=O)O SMILES 'OpenEye OEToolkits' 1.7.6 31278 XCP C1C[C@@H]([C@H](C1)N)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 31278 XCP InChI=1S/C6H11NO2/c7-5-3-1-2-4(5)6(8)9/h4-5H,1-3,7H2,(H,8,9)/t4-,5-/m0/s1 InChI InChI 1.03 31278 XCP JWYOAMOZLZXDER-WHFBIAKZSA-N InChIKey InChI 1.03 31278 XCP N[C@H]1CCC[C@@H]1C(O)=O SMILES_CANONICAL CACTVS 3.370 31278 XCP N[CH]1CCC[CH]1C(O)=O SMILES CACTVS 3.370 31278 XCP O=C(O)C1CCCC1N SMILES ACDLabs 12.01 31278 XCP stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(1S,2S)-2-aminocyclopentanecarboxylic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 31278 XCP '(1S,2S)-2-azanylcyclopentane-1-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 31278 XCP stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . 11.257 . -2.955 . -7.436 . -1.149 -1.907 0.687 1 . 31278 XCP CB CB CB CB . C . . S 0 . . . 1 N N . . . . 12.055 . -2.006 . -8.233 . -0.862 -0.785 -0.217 2 . 31278 XCP CG CG CG CG . C . . N 0 . . . 1 N N . . . . 12.162 . -0.600 . -7.637 . -2.148 0.011 -0.496 3 . 31278 XCP CD CD CD CD . C . . N 0 . . . 1 N N . . . . 13.419 . 0.010 . -8.264 . -1.898 1.445 0.014 4 . 31278 XCP CE CE CE CE . C . . N 0 . . . 1 N N . . . . 14.318 . -1.184 . -8.704 . -0.357 1.592 -0.005 5 . 31278 XCP CA CA CA CA . C . . S 0 . . . 1 N N . . . . 13.549 . -2.473 . -8.338 . 0.126 0.193 0.452 6 . 31278 XCP C C C C . C . . N 0 . . . 1 N N . . . . 13.812 . -3.594 . -9.349 . 1.531 -0.064 -0.029 7 . 31278 XCP O O O O . O . . N 0 . . . 1 N N . . . . 13.712 . -3.408 . -10.526 . 1.754 -0.985 -0.778 8 . 31278 XCP HN HN HN HN . H . . N 0 . . . 1 N N . . . . 11.239 . -3.843 . -7.895 . -1.812 -2.545 0.272 9 . 31278 XCP HB HB HB HB . H . . N 0 . . . 1 N N . . . . 11.640 . -1.933 . -9.249 . -0.443 -1.158 -1.152 10 . 31278 XCP HG HG HG HG . H . . N 0 . . . 1 N N . . . . 12.264 . -0.652 . -6.543 . -2.355 0.025 -1.566 11 . 31278 XCP HGA HGA HGA HGA . H . . N 0 . . . 1 N N . . . . 11.274 . -0.004 . -7.895 . -2.987 -0.435 0.040 12 . 31278 XCP HD HD HD HD . H . . N 0 . . . 1 N N . . . . 13.149 . 0.624 . -9.136 . -2.359 2.173 -0.653 13 . 31278 XCP HDA HDA HDA HDA . H . . N 0 . . . 1 N N . . . . 13.948 . 0.632 . -7.527 . -2.282 1.562 1.028 14 . 31278 XCP HE HE HE HE . H . . N 0 . . . 1 N N . . . . 14.498 . -1.144 . -9.788 . -0.002 1.812 -1.012 15 . 31278 XCP HEA HEA HEA HEA . H . . N 0 . . . 1 N N . . . . 15.280 . -1.152 . -8.171 . -0.033 2.361 0.696 16 . 31278 XCP HA HA HA HA . H . . N 0 . . . 1 N N . . . . 13.878 . -2.808 . -7.343 . 0.071 0.107 1.538 17 . 31278 XCP HNA HNA HNA HNA . H . . N 0 . . . 1 N Y . . . . 11.667 . -3.056 . -6.530 . -0.301 -2.386 0.949 18 . 31278 XCP OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 14.184 . -4.891 . -8.875 . 2.534 0.730 0.376 19 . 31278 XCP HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 14.311 . -5.474 . -9.614 . 3.418 0.526 0.041 20 . 31278 XCP stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN N N 1 . 31278 XCP 2 . SING N HNA N N 2 . 31278 XCP 3 . SING CB N N N 3 . 31278 XCP 4 . SING CB CG N N 4 . 31278 XCP 5 . SING CG HGA N N 5 . 31278 XCP 6 . SING CD CG N N 6 . 31278 XCP 7 . SING CD HD N N 7 . 31278 XCP 8 . SING CE CD N N 8 . 31278 XCP 9 . SING CE CA N N 9 . 31278 XCP 10 . SING CE HE N N 10 . 31278 XCP 11 . SING CA CB N N 11 . 31278 XCP 12 . SING CA HA N N 12 . 31278 XCP 13 . SING C CA N N 13 . 31278 XCP 14 . SING C OXT N N 14 . 31278 XCP 15 . DOUB O C N N 15 . 31278 XCP 16 . SING HB CB N N 16 . 31278 XCP 17 . SING HG CG N N 17 . 31278 XCP 18 . SING HDA CD N N 18 . 31278 XCP 19 . SING HEA CE N N 19 . 31278 XCP 20 . SING OXT HXT N N 20 . 31278 XCP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31278 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mM Villin-1 headpiece: Met12Nle, Phe6alphaMePhe, Phe17alphaMePhe, Lys29ACPC, 0.2 mM DSS, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Villin-1 headpiece: Met12Nle, Phe6alphaMePhe, Phe17alphaMePhe, Lys29ACPC' 'natural abundance' . . 1 $entity_1 . . 1.0 . . mM . . . . 31278 1 2 DSS 'natural abundance' . . . . . . 0.2 . . mM . . . . 31278 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 31278 _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 31278 1 pH 5.0 . pH 31278 1 pressure 1 . atm 31278 1 temperature 298 . K 31278 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31278 _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' . . 31278 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 31278 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31278 _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' . . 31278 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 31278 2 'peak picking' . 31278 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31278 _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" . . 31278 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31278 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 31278 _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 31278 _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 . . . 31278 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 31278 _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 . . . . . . . . . . . . . . . . . 31278 1 2 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31278 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31278 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 31278 _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 . . . . . 31278 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 31278 _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' . . . 31278 1 2 '2D 1H-1H COSY' . . . 31278 1 3 '2D 1H-1H NOESY' . . . 31278 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 4.228 0.001 . 1 . . . . A 1 LEU HA . 31278 1 2 . 1 . 1 1 1 LEU HG H 1 1.769 0.001 . 1 . . . . A 1 LEU HG . 31278 1 3 . 1 . 1 1 1 LEU HD11 H 1 0.957 0.001 . 2 . . . . A 1 LEU HD11 . 31278 1 4 . 1 . 1 1 1 LEU HD12 H 1 0.957 0.001 . 2 . . . . A 1 LEU HD12 . 31278 1 5 . 1 . 1 1 1 LEU HD13 H 1 0.957 0.001 . 2 . . . . A 1 LEU HD13 . 31278 1 6 . 1 . 1 1 1 LEU HD21 H 1 0.957 0.001 . 2 . . . . A 1 LEU HD21 . 31278 1 7 . 1 . 1 1 1 LEU HD22 H 1 0.957 0.001 . 2 . . . . A 1 LEU HD22 . 31278 1 8 . 1 . 1 1 1 LEU HD23 H 1 0.957 0.001 . 2 . . . . A 1 LEU HD23 . 31278 1 9 . 1 . 1 2 2 SER H H 1 9.655 0.000 . 1 . . . . A 2 SER H . 31278 1 10 . 1 . 1 2 2 SER HA H 1 4.719 0.002 . 1 . . . . A 2 SER HA . 31278 1 11 . 1 . 1 2 2 SER HB2 H 1 4.394 0.001 . 2 . . . . A 2 SER HB2 . 31278 1 12 . 1 . 1 2 2 SER HB3 H 1 4.069 0.001 . 2 . . . . A 2 SER HB3 . 31278 1 13 . 1 . 1 3 3 ASP H H 1 9.086 0.000 . 1 . . . . A 3 ASP H . 31278 1 14 . 1 . 1 3 3 ASP HA H 1 4.488 0.002 . 1 . . . . A 3 ASP HA . 31278 1 15 . 1 . 1 3 3 ASP HB2 H 1 2.722 0.000 . 2 . . . . A 3 ASP HB2 . 31278 1 16 . 1 . 1 4 4 GLU H H 1 8.573 0.000 . 1 . . . . A 4 GLU H . 31278 1 17 . 1 . 1 4 4 GLU HA H 1 4.123 0.001 . 1 . . . . A 4 GLU HA . 31278 1 18 . 1 . 1 4 4 GLU HB2 H 1 2.039 0.002 . 2 . . . . A 4 GLU HB2 . 31278 1 19 . 1 . 1 4 4 GLU HB3 H 1 2.039 0.002 . 2 . . . . A 4 GLU HB3 . 31278 1 20 . 1 . 1 4 4 GLU HG2 H 1 2.347 0.002 . 2 . . . . A 4 GLU HG2 . 31278 1 21 . 1 . 1 5 5 ASP H H 1 8.040 0.000 . 1 . . . . A 5 ASP H . 31278 1 22 . 1 . 1 5 5 ASP HA H 1 4.387 0.003 . 1 . . . . A 5 ASP HA . 31278 1 23 . 1 . 1 5 5 ASP HB2 H 1 2.630 0.001 . 2 . . . . A 5 ASP HB2 . 31278 1 24 . 1 . 1 6 6 A1APM H H 1 8.431 0.001 . 1 . . . . A 6 A1APM H . 31278 1 25 . 1 . 1 6 6 A1APM HB2 H 1 2.891 0.001 . 2 . . . . A 6 A1APM HB2 . 31278 1 26 . 1 . 1 6 6 A1APM HB3 H 1 3.736 0.001 . 2 . . . . A 6 A1APM HB3 . 31278 1 27 . 1 . 1 6 6 A1APM HD1 H 1 7.228 0.000 . . . . . . A 6 A1APM HD1 . 31278 1 28 . 1 . 1 6 6 A1APM HD2 H 1 7.228 0.000 . . . . . . A 6 A1APM HD2 . 31278 1 29 . 1 . 1 6 6 A1APM HE1 H 1 6.706 0.000 . . . . . . A 6 A1APM HE1 . 31278 1 30 . 1 . 1 6 6 A1APM HE2 H 1 6.706 0.000 . . . . . . A 6 A1APM HE2 . 31278 1 31 . 1 . 1 6 6 A1APM HM1 H 1 1.335 0.000 . 1 . . . . A 6 A1APM HM1 . 31278 1 32 . 1 . 1 6 6 A1APM HM11 H 1 1.335 0.000 . 1 . . . . A 6 A1APM HM11 . 31278 1 33 . 1 . 1 6 6 A1APM HM2 H 1 1.335 0.000 . 1 . . . . A 6 A1APM HM2 . 31278 1 34 . 1 . 1 6 6 A1APM HZ H 1 5.744 0.001 . 1 . . . . A 6 A1APM HZ . 31278 1 35 . 1 . 1 7 7 LYS H H 1 8.146 0.001 . 1 . . . . A 7 LYS H . 31278 1 36 . 1 . 1 7 7 LYS HA H 1 4.403 0.001 . 1 . . . . A 7 LYS HA . 31278 1 37 . 1 . 1 7 7 LYS HB2 H 1 1.952 0.002 . 2 . . . . A 7 LYS HB2 . 31278 1 38 . 1 . 1 7 7 LYS HB3 H 1 1.952 0.002 . 2 . . . . A 7 LYS HB3 . 31278 1 39 . 1 . 1 7 7 LYS HG2 H 1 1.419 0.003 . 2 . . . . A 7 LYS HG2 . 31278 1 40 . 1 . 1 7 7 LYS HG3 H 1 1.209 0.001 . 2 . . . . A 7 LYS HG3 . 31278 1 41 . 1 . 1 7 7 LYS HD2 H 1 1.645 0.001 . 2 . . . . A 7 LYS HD2 . 31278 1 42 . 1 . 1 7 7 LYS HD3 H 1 1.645 0.001 . 2 . . . . A 7 LYS HD3 . 31278 1 43 . 1 . 1 7 7 LYS HE2 H 1 2.924 0.004 . 2 . . . . A 7 LYS HE2 . 31278 1 44 . 1 . 1 7 7 LYS HE3 H 1 2.924 0.004 . 2 . . . . A 7 LYS HE3 . 31278 1 45 . 1 . 1 8 8 ALA H H 1 7.829 0.001 . 1 . . . . A 8 ALA H . 31278 1 46 . 1 . 1 8 8 ALA HA H 1 4.125 0.001 . 1 . . . . A 8 ALA HA . 31278 1 47 . 1 . 1 8 8 ALA HB1 H 1 1.566 0.001 . 1 . . . . A 8 ALA HB1 . 31278 1 48 . 1 . 1 8 8 ALA HB2 H 1 1.566 0.001 . 1 . . . . A 8 ALA HB2 . 31278 1 49 . 1 . 1 8 8 ALA HB3 H 1 1.566 0.001 . 1 . . . . A 8 ALA HB3 . 31278 1 50 . 1 . 1 9 9 VAL H H 1 7.330 0.003 . 1 . . . . A 9 VAL H . 31278 1 51 . 1 . 1 9 9 VAL HA H 1 3.587 0.000 . 1 . . . . A 9 VAL HA . 31278 1 52 . 1 . 1 9 9 VAL HB H 1 1.559 0.005 . 1 . . . . A 9 VAL HB . 31278 1 53 . 1 . 1 9 9 VAL HG11 H 1 -0.117 0.000 . 2 . . . . A 9 VAL HG11 . 31278 1 54 . 1 . 1 9 9 VAL HG12 H 1 -0.117 0.000 . 2 . . . . A 9 VAL HG12 . 31278 1 55 . 1 . 1 9 9 VAL HG13 H 1 -0.117 0.000 . 2 . . . . A 9 VAL HG13 . 31278 1 56 . 1 . 1 9 9 VAL HG21 H 1 0.759 0.003 . 2 . . . . A 9 VAL HG21 . 31278 1 57 . 1 . 1 9 9 VAL HG22 H 1 0.759 0.003 . 2 . . . . A 9 VAL HG22 . 31278 1 58 . 1 . 1 9 9 VAL HG23 H 1 0.759 0.003 . 2 . . . . A 9 VAL HG23 . 31278 1 59 . 1 . 1 10 10 PHE H H 1 8.005 0.001 . 1 . . . . A 10 PHE H . 31278 1 60 . 1 . 1 10 10 PHE HA H 1 4.333 0.001 . 1 . . . . A 10 PHE HA . 31278 1 61 . 1 . 1 10 10 PHE HB2 H 1 3.188 0.001 . 2 . . . . A 10 PHE HB2 . 31278 1 62 . 1 . 1 10 10 PHE HB3 H 1 2.517 0.001 . 2 . . . . A 10 PHE HB3 . 31278 1 63 . 1 . 1 10 10 PHE HD1 H 1 6.426 0.001 . 3 . . . . A 10 PHE HD1 . 31278 1 64 . 1 . 1 10 10 PHE HD2 H 1 6.426 0.001 . 3 . . . . A 10 PHE HD2 . 31278 1 65 . 1 . 1 10 10 PHE HE1 H 1 6.725 0.000 . 3 . . . . A 10 PHE HE1 . 31278 1 66 . 1 . 1 10 10 PHE HE2 H 1 6.725 0.000 . 3 . . . . A 10 PHE HE2 . 31278 1 67 . 1 . 1 10 10 PHE HZ H 1 6.843 0.000 . 1 . . . . A 10 PHE HZ . 31278 1 68 . 1 . 1 11 11 GLY H H 1 8.779 0.001 . 1 . . . . A 11 GLY H . 31278 1 69 . 1 . 1 11 11 GLY HA2 H 1 3.855 0.000 . 2 . . . . A 11 GLY HA2 . 31278 1 70 . 1 . 1 12 12 NLE H H 1 7.363 0.002 . 1 . . . . A 12 NLE H . 31278 1 71 . 1 . 1 12 12 NLE HA H 1 4.761 0.001 . 1 . . . . A 12 NLE HA . 31278 1 72 . 1 . 1 12 12 NLE HB2 H 1 1.634 0.003 . 2 . . . . A 12 NLE HB2 . 31278 1 73 . 1 . 1 12 12 NLE HB3 H 1 2.090 0.002 . 2 . . . . A 12 NLE HB3 . 31278 1 74 . 1 . 1 12 12 NLE HD2 H 1 1.283 0.003 . 2 . . . . A 12 NLE HD2 . 31278 1 75 . 1 . 1 12 12 NLE HD3 H 1 1.366 0.003 . 2 . . . . A 12 NLE HD3 . 31278 1 76 . 1 . 1 12 12 NLE HE1 H 1 0.874 0.001 . 1 . . . . A 12 NLE HE1 . 31278 1 77 . 1 . 1 12 12 NLE HE2 H 1 0.874 0.001 . 1 . . . . A 12 NLE HE2 . 31278 1 78 . 1 . 1 12 12 NLE HE3 H 1 0.874 0.001 . 1 . . . . A 12 NLE HE3 . 31278 1 79 . 1 . 1 12 12 NLE HG2 H 1 1.402 0.000 . 2 . . . . A 12 NLE HG2 . 31278 1 80 . 1 . 1 12 12 NLE HG3 H 1 1.413 0.002 . 2 . . . . A 12 NLE HG3 . 31278 1 81 . 1 . 1 13 13 THR H H 1 8.088 0.000 . 1 . . . . A 13 THR H . 31278 1 82 . 1 . 1 13 13 THR HA H 1 4.515 0.001 . 1 . . . . A 13 THR HA . 31278 1 83 . 1 . 1 13 13 THR HB H 1 4.685 0.000 . 1 . . . . A 13 THR HB . 31278 1 84 . 1 . 1 13 13 THR HG21 H 1 1.375 0.000 . 1 . . . . A 13 THR HG21 . 31278 1 85 . 1 . 1 13 13 THR HG22 H 1 1.375 0.000 . 1 . . . . A 13 THR HG22 . 31278 1 86 . 1 . 1 13 13 THR HG23 H 1 1.375 0.000 . 1 . . . . A 13 THR HG23 . 31278 1 87 . 1 . 1 14 14 ARG H H 1 8.712 0.001 . 1 . . . . A 14 ARG H . 31278 1 88 . 1 . 1 14 14 ARG HA H 1 3.188 0.001 . 1 . . . . A 14 ARG HA . 31278 1 89 . 1 . 1 14 14 ARG HB2 H 1 1.314 0.002 . 2 . . . . A 14 ARG HB2 . 31278 1 90 . 1 . 1 14 14 ARG HB3 H 1 0.964 0.001 . 2 . . . . A 14 ARG HB3 . 31278 1 91 . 1 . 1 14 14 ARG HG2 H 1 0.803 0.002 . 2 . . . . A 14 ARG HG2 . 31278 1 92 . 1 . 1 14 14 ARG HG3 H 1 0.594 0.001 . 2 . . . . A 14 ARG HG3 . 31278 1 93 . 1 . 1 14 14 ARG HD2 H 1 2.817 0.002 . 2 . . . . A 14 ARG HD2 . 31278 1 94 . 1 . 1 14 14 ARG HD3 H 1 2.731 0.003 . 2 . . . . A 14 ARG HD3 . 31278 1 95 . 1 . 1 14 14 ARG HE H 1 7.145 0.001 . 1 . . . . A 14 ARG HE . 31278 1 96 . 1 . 1 15 15 SER H H 1 8.187 0.001 . 1 . . . . A 15 SER H . 31278 1 97 . 1 . 1 15 15 SER HA H 1 4.080 0.000 . 1 . . . . A 15 SER HA . 31278 1 98 . 1 . 1 15 15 SER HB2 H 1 3.808 0.002 . 2 . . . . A 15 SER HB2 . 31278 1 99 . 1 . 1 15 15 SER HB3 H 1 3.774 0.002 . 2 . . . . A 15 SER HB3 . 31278 1 100 . 1 . 1 16 16 ALA H H 1 7.656 0.001 . 1 . . . . A 16 ALA H . 31278 1 101 . 1 . 1 16 16 ALA HA H 1 4.107 0.001 . 1 . . . . A 16 ALA HA . 31278 1 102 . 1 . 1 16 16 ALA HB1 H 1 1.481 0.001 . 1 . . . . A 16 ALA HB1 . 31278 1 103 . 1 . 1 16 16 ALA HB2 H 1 1.481 0.001 . 1 . . . . A 16 ALA HB2 . 31278 1 104 . 1 . 1 16 16 ALA HB3 H 1 1.481 0.001 . 1 . . . . A 16 ALA HB3 . 31278 1 105 . 1 . 1 17 17 A1APM H H 1 8.625 0.000 . 1 . . . . A 17 A1APM H . 31278 1 106 . 1 . 1 17 17 A1APM HB2 H 1 2.825 0.001 . 2 . . . . A 17 A1APM HB2 . 31278 1 107 . 1 . 1 17 17 A1APM HB3 H 1 3.582 0.001 . 2 . . . . A 17 A1APM HB3 . 31278 1 108 . 1 . 1 17 17 A1APM HD1 H 1 6.812 0.002 . . . . . . A 17 A1APM HD1 . 31278 1 109 . 1 . 1 17 17 A1APM HD2 H 1 6.812 0.002 . . . . . . A 17 A1APM HD2 . 31278 1 110 . 1 . 1 17 17 A1APM HE1 H 1 6.892 0.002 . . . . . . A 17 A1APM HE1 . 31278 1 111 . 1 . 1 17 17 A1APM HE2 H 1 6.892 0.002 . . . . . . A 17 A1APM HE2 . 31278 1 112 . 1 . 1 17 17 A1APM HM1 H 1 1.224 0.000 . 1 . . . . A 17 A1APM HM1 . 31278 1 113 . 1 . 1 17 17 A1APM HM11 H 1 1.224 0.000 . 1 . . . . A 17 A1APM HM11 . 31278 1 114 . 1 . 1 17 17 A1APM HM2 H 1 1.224 0.000 . 1 . . . . A 17 A1APM HM2 . 31278 1 115 . 1 . 1 17 17 A1APM HZ H 1 6.997 0.000 . 1 . . . . A 17 A1APM HZ . 31278 1 116 . 1 . 1 18 18 ALA H H 1 7.821 0.001 . 1 . . . . A 18 ALA H . 31278 1 117 . 1 . 1 18 18 ALA HA H 1 4.058 0.003 . 1 . . . . A 18 ALA HA . 31278 1 118 . 1 . 1 18 18 ALA HB1 H 1 1.495 0.002 . 1 . . . . A 18 ALA HB1 . 31278 1 119 . 1 . 1 18 18 ALA HB2 H 1 1.495 0.002 . 1 . . . . A 18 ALA HB2 . 31278 1 120 . 1 . 1 18 18 ALA HB3 H 1 1.495 0.002 . 1 . . . . A 18 ALA HB3 . 31278 1 121 . 1 . 1 19 19 ASN H H 1 7.602 0.001 . 1 . . . . A 19 ASN H . 31278 1 122 . 1 . 1 19 19 ASN HA H 1 4.702 0.002 . 1 . . . . A 19 ASN HA . 31278 1 123 . 1 . 1 19 19 ASN HB2 H 1 2.877 0.001 . 2 . . . . A 19 ASN HB2 . 31278 1 124 . 1 . 1 19 19 ASN HB3 H 1 2.719 0.002 . 2 . . . . A 19 ASN HB3 . 31278 1 125 . 1 . 1 19 19 ASN HD21 H 1 6.871 0.001 . 2 . . . . A 19 ASN HD21 . 31278 1 126 . 1 . 1 19 19 ASN HD22 H 1 7.500 0.000 . 2 . . . . A 19 ASN HD22 . 31278 1 127 . 1 . 1 20 20 LEU H H 1 7.283 0.001 . 1 . . . . A 20 LEU H . 31278 1 128 . 1 . 1 20 20 LEU HA H 1 4.472 0.001 . 1 . . . . A 20 LEU HA . 31278 1 129 . 1 . 1 20 20 LEU HB2 H 1 1.518 0.001 . 2 . . . . A 20 LEU HB2 . 31278 1 130 . 1 . 1 20 20 LEU HB3 H 1 1.123 0.000 . 2 . . . . A 20 LEU HB3 . 31278 1 131 . 1 . 1 20 20 LEU HG H 1 1.637 0.002 . 1 . . . . A 20 LEU HG . 31278 1 132 . 1 . 1 20 20 LEU HD11 H 1 0.577 0.001 . 2 . . . . A 20 LEU HD11 . 31278 1 133 . 1 . 1 20 20 LEU HD12 H 1 0.577 0.001 . 2 . . . . A 20 LEU HD12 . 31278 1 134 . 1 . 1 20 20 LEU HD13 H 1 0.577 0.001 . 2 . . . . A 20 LEU HD13 . 31278 1 135 . 1 . 1 20 20 LEU HD21 H 1 0.739 0.002 . 2 . . . . A 20 LEU HD21 . 31278 1 136 . 1 . 1 20 20 LEU HD22 H 1 0.739 0.002 . 2 . . . . A 20 LEU HD22 . 31278 1 137 . 1 . 1 20 20 LEU HD23 H 1 0.739 0.002 . 2 . . . . A 20 LEU HD23 . 31278 1 138 . 1 . 1 21 21 PRO HA H 1 4.385 0.002 . 1 . . . . A 21 PRO HA . 31278 1 139 . 1 . 1 21 21 PRO HB2 H 1 2.350 0.002 . 2 . . . . A 21 PRO HB2 . 31278 1 140 . 1 . 1 21 21 PRO HB3 H 1 1.234 0.004 . 2 . . . . A 21 PRO HB3 . 31278 1 141 . 1 . 1 21 21 PRO HG2 H 1 2.059 0.000 . 2 . . . . A 21 PRO HG2 . 31278 1 142 . 1 . 1 21 21 PRO HG3 H 1 1.651 0.002 . 2 . . . . A 21 PRO HG3 . 31278 1 143 . 1 . 1 21 21 PRO HD2 H 1 3.858 0.003 . 2 . . . . A 21 PRO HD2 . 31278 1 144 . 1 . 1 21 21 PRO HD3 H 1 3.200 0.002 . 2 . . . . A 21 PRO HD3 . 31278 1 145 . 1 . 1 22 22 LEU H H 1 8.731 0.001 . 1 . . . . A 22 LEU H . 31278 1 146 . 1 . 1 22 22 LEU HA H 1 3.857 0.002 . 1 . . . . A 22 LEU HA . 31278 1 147 . 1 . 1 22 22 LEU HB2 H 1 1.720 0.001 . 2 . . . . A 22 LEU HB2 . 31278 1 148 . 1 . 1 22 22 LEU HB3 H 1 1.629 0.001 . 2 . . . . A 22 LEU HB3 . 31278 1 149 . 1 . 1 22 22 LEU HG H 1 1.529 0.001 . 1 . . . . A 22 LEU HG . 31278 1 150 . 1 . 1 22 22 LEU HD11 H 1 0.882 0.001 . 2 . . . . A 22 LEU HD11 . 31278 1 151 . 1 . 1 22 22 LEU HD12 H 1 0.882 0.001 . 2 . . . . A 22 LEU HD12 . 31278 1 152 . 1 . 1 22 22 LEU HD13 H 1 0.882 0.001 . 2 . . . . A 22 LEU HD13 . 31278 1 153 . 1 . 1 22 22 LEU HD21 H 1 0.882 0.001 . 2 . . . . A 22 LEU HD21 . 31278 1 154 . 1 . 1 22 22 LEU HD22 H 1 0.882 0.001 . 2 . . . . A 22 LEU HD22 . 31278 1 155 . 1 . 1 22 22 LEU HD23 H 1 0.882 0.001 . 2 . . . . A 22 LEU HD23 . 31278 1 156 . 1 . 1 23 23 TRP H H 1 7.967 0.001 . 1 . . . . A 23 TRP H . 31278 1 157 . 1 . 1 23 23 TRP HA H 1 4.479 0.001 . 1 . . . . A 23 TRP HA . 31278 1 158 . 1 . 1 23 23 TRP HB2 H 1 3.459 0.002 . 2 . . . . A 23 TRP HB2 . 31278 1 159 . 1 . 1 23 23 TRP HB3 H 1 3.241 0.003 . 2 . . . . A 23 TRP HB3 . 31278 1 160 . 1 . 1 23 23 TRP HD1 H 1 7.501 0.001 . 1 . . . . A 23 TRP HD1 . 31278 1 161 . 1 . 1 23 23 TRP HE1 H 1 10.431 0.000 . 1 . . . . A 23 TRP HE1 . 31278 1 162 . 1 . 1 23 23 TRP HE3 H 1 7.415 0.001 . 1 . . . . A 23 TRP HE3 . 31278 1 163 . 1 . 1 23 23 TRP HZ2 H 1 7.226 0.000 . 1 . . . . A 23 TRP HZ2 . 31278 1 164 . 1 . 1 23 23 TRP HZ3 H 1 7.091 0.000 . 1 . . . . A 23 TRP HZ3 . 31278 1 165 . 1 . 1 23 23 TRP HH2 H 1 7.493 0.000 . 1 . . . . A 23 TRP HH2 . 31278 1 166 . 1 . 1 24 24 LYS H H 1 6.412 0.000 . 1 . . . . A 24 LYS H . 31278 1 167 . 1 . 1 24 24 LYS HA H 1 3.761 0.002 . 1 . . . . A 24 LYS HA . 31278 1 168 . 1 . 1 24 24 LYS HB2 H 1 1.389 0.000 . 2 . . . . A 24 LYS HB2 . 31278 1 169 . 1 . 1 24 24 LYS HB3 H 1 0.479 0.000 . 2 . . . . A 24 LYS HB3 . 31278 1 170 . 1 . 1 24 24 LYS HG2 H 1 0.856 0.000 . 2 . . . . A 24 LYS HG2 . 31278 1 171 . 1 . 1 24 24 LYS HG3 H 1 0.676 0.000 . 2 . . . . A 24 LYS HG3 . 31278 1 172 . 1 . 1 24 24 LYS HD2 H 1 1.400 0.001 . 2 . . . . A 24 LYS HD2 . 31278 1 173 . 1 . 1 24 24 LYS HD3 H 1 1.400 0.001 . 2 . . . . A 24 LYS HD3 . 31278 1 174 . 1 . 1 24 24 LYS HE2 H 1 2.821 0.001 . 2 . . . . A 24 LYS HE2 . 31278 1 175 . 1 . 1 24 24 LYS HE3 H 1 2.768 0.002 . 2 . . . . A 24 LYS HE3 . 31278 1 176 . 1 . 1 25 25 GLN H H 1 7.733 0.001 . 1 . . . . A 25 GLN H . 31278 1 177 . 1 . 1 25 25 GLN HA H 1 3.371 0.004 . 1 . . . . A 25 GLN HA . 31278 1 178 . 1 . 1 25 25 GLN HB2 H 1 2.068 0.000 . 2 . . . . A 25 GLN HB2 . 31278 1 179 . 1 . 1 25 25 GLN HB3 H 1 1.969 0.004 . 2 . . . . A 25 GLN HB3 . 31278 1 180 . 1 . 1 25 25 GLN HE21 H 1 6.402 0.000 . 2 . . . . A 25 GLN HE21 . 31278 1 181 . 1 . 1 25 25 GLN HE22 H 1 7.407 0.002 . 2 . . . . A 25 GLN HE22 . 31278 1 182 . 1 . 1 26 26 GLN H H 1 8.314 0.001 . 1 . . . . A 26 GLN H . 31278 1 183 . 1 . 1 26 26 GLN HA H 1 4.051 0.001 . 1 . . . . A 26 GLN HA . 31278 1 184 . 1 . 1 26 26 GLN HB2 H 1 2.207 0.000 . 2 . . . . A 26 GLN HB2 . 31278 1 185 . 1 . 1 26 26 GLN HB3 H 1 2.080 0.003 . 2 . . . . A 26 GLN HB3 . 31278 1 186 . 1 . 1 26 26 GLN HG2 H 1 2.502 0.001 . 2 . . . . A 26 GLN HG2 . 31278 1 187 . 1 . 1 26 26 GLN HG3 H 1 2.354 0.004 . 2 . . . . A 26 GLN HG3 . 31278 1 188 . 1 . 1 26 26 GLN HE21 H 1 6.849 0.001 . 2 . . . . A 26 GLN HE21 . 31278 1 189 . 1 . 1 26 26 GLN HE22 H 1 7.379 0.000 . 2 . . . . A 26 GLN HE22 . 31278 1 190 . 1 . 1 27 27 ASN H H 1 7.677 0.001 . 1 . . . . A 27 ASN H . 31278 1 191 . 1 . 1 27 27 ASN HA H 1 4.615 0.001 . 1 . . . . A 27 ASN HA . 31278 1 192 . 1 . 1 27 27 ASN HB2 H 1 2.898 0.003 . 2 . . . . A 27 ASN HB2 . 31278 1 193 . 1 . 1 27 27 ASN HB3 H 1 2.898 0.003 . 2 . . . . A 27 ASN HB3 . 31278 1 194 . 1 . 1 27 27 ASN HD21 H 1 7.143 0.001 . 2 . . . . A 27 ASN HD21 . 31278 1 195 . 1 . 1 27 27 ASN HD22 H 1 7.754 0.000 . 2 . . . . A 27 ASN HD22 . 31278 1 196 . 1 . 1 28 28 LEU H H 1 7.948 0.000 . 1 . . . . A 28 LEU H . 31278 1 197 . 1 . 1 28 28 LEU HA H 1 4.217 0.001 . 1 . . . . A 28 LEU HA . 31278 1 198 . 1 . 1 28 28 LEU HB2 H 1 1.736 0.002 . 2 . . . . A 28 LEU HB2 . 31278 1 199 . 1 . 1 28 28 LEU HB3 H 1 1.610 0.000 . 2 . . . . A 28 LEU HB3 . 31278 1 200 . 1 . 1 28 28 LEU HG H 1 1.733 0.001 . 1 . . . . A 28 LEU HG . 31278 1 201 . 1 . 1 28 28 LEU HD11 H 1 0.862 0.003 . 2 . . . . A 28 LEU HD11 . 31278 1 202 . 1 . 1 28 28 LEU HD12 H 1 0.862 0.003 . 2 . . . . A 28 LEU HD12 . 31278 1 203 . 1 . 1 28 28 LEU HD13 H 1 0.862 0.003 . 2 . . . . A 28 LEU HD13 . 31278 1 204 . 1 . 1 28 28 LEU HD21 H 1 0.912 0.000 . 2 . . . . A 28 LEU HD21 . 31278 1 205 . 1 . 1 28 28 LEU HD22 H 1 0.912 0.000 . 2 . . . . A 28 LEU HD22 . 31278 1 206 . 1 . 1 28 28 LEU HD23 H 1 0.912 0.000 . 2 . . . . A 28 LEU HD23 . 31278 1 207 . 1 . 1 29 29 XCP H H 1 7.886 0.001 . 1 . . . . A 29 XCP H . 31278 1 208 . 1 . 1 29 29 XCP HA H 1 2.750 0.001 . 1 . . . . A 29 XCP HA . 31278 1 209 . 1 . 1 29 29 XCP HB H 1 4.378 0.000 . 1 . . . . A 29 XCP HB . 31278 1 210 . 1 . 1 29 29 XCP HD H 1 1.714 0.002 . 1 . . . . A 29 XCP HD . 31278 1 211 . 1 . 1 29 29 XCP HDA H 1 1.714 0.002 . 1 . . . . A 29 XCP HDA . 31278 1 212 . 1 . 1 29 29 XCP HE H 1 1.848 0.007 . 1 . . . . A 29 XCP HE . 31278 1 213 . 1 . 1 29 29 XCP HEA H 1 1.848 0.007 . 1 . . . . A 29 XCP HEA . 31278 1 214 . 1 . 1 29 29 XCP HG H 1 1.961 0.001 . 1 . . . . A 29 XCP HG . 31278 1 215 . 1 . 1 29 29 XCP HGA H 1 1.961 0.001 . 1 . . . . A 29 XCP HGA . 31278 1 216 . 1 . 1 30 30 LYS H H 1 8.021 0.001 . 1 . . . . A 30 LYS H . 31278 1 217 . 1 . 1 30 30 LYS HA H 1 4.031 0.002 . 1 . . . . A 30 LYS HA . 31278 1 218 . 1 . 1 30 30 LYS HB2 H 1 2.017 0.002 . 2 . . . . A 30 LYS HB2 . 31278 1 219 . 1 . 1 30 30 LYS HB3 H 1 2.017 0.002 . 2 . . . . A 30 LYS HB3 . 31278 1 220 . 1 . 1 30 30 LYS HG2 H 1 1.575 0.006 . 2 . . . . A 30 LYS HG2 . 31278 1 221 . 1 . 1 30 30 LYS HG3 H 1 1.480 0.000 . 2 . . . . A 30 LYS HG3 . 31278 1 222 . 1 . 1 30 30 LYS HD2 H 1 1.747 0.000 . 2 . . . . A 30 LYS HD2 . 31278 1 223 . 1 . 1 30 30 LYS HD3 H 1 1.747 0.000 . 2 . . . . A 30 LYS HD3 . 31278 1 224 . 1 . 1 30 30 LYS HE2 H 1 2.998 0.003 . 2 . . . . A 30 LYS HE2 . 31278 1 225 . 1 . 1 30 30 LYS HE3 H 1 2.998 0.003 . 2 . . . . A 30 LYS HE3 . 31278 1 226 . 1 . 1 31 31 GLU H H 1 8.450 0.001 . 1 . . . . A 31 GLU H . 31278 1 227 . 1 . 1 31 31 GLU HA H 1 4.177 0.001 . 1 . . . . A 31 GLU HA . 31278 1 228 . 1 . 1 31 31 GLU HB2 H 1 2.298 0.001 . 2 . . . . A 31 GLU HB2 . 31278 1 229 . 1 . 1 31 31 GLU HB3 H 1 2.298 0.001 . 2 . . . . A 31 GLU HB3 . 31278 1 230 . 1 . 1 31 31 GLU HG2 H 1 2.478 0.000 . 2 . . . . A 31 GLU HG2 . 31278 1 231 . 1 . 1 31 31 GLU HG3 H 1 2.478 0.000 . 2 . . . . A 31 GLU HG3 . 31278 1 232 . 1 . 1 32 32 LYS H H 1 8.133 0.002 . 1 . . . . A 32 LYS H . 31278 1 233 . 1 . 1 32 32 LYS HA H 1 4.362 0.002 . 1 . . . . A 32 LYS HA . 31278 1 234 . 1 . 1 32 32 LYS HB2 H 1 1.781 0.000 . 2 . . . . A 32 LYS HB2 . 31278 1 235 . 1 . 1 32 32 LYS HB3 H 1 1.477 0.000 . 2 . . . . A 32 LYS HB3 . 31278 1 236 . 1 . 1 32 32 LYS HG2 H 1 1.656 0.000 . 2 . . . . A 32 LYS HG2 . 31278 1 237 . 1 . 1 32 32 LYS HG3 H 1 1.345 0.000 . 2 . . . . A 32 LYS HG3 . 31278 1 238 . 1 . 1 32 32 LYS HD2 H 1 1.569 0.000 . 2 . . . . A 32 LYS HD2 . 31278 1 239 . 1 . 1 32 32 LYS HD3 H 1 1.569 0.000 . 2 . . . . A 32 LYS HD3 . 31278 1 240 . 1 . 1 32 32 LYS HE2 H 1 2.910 0.000 . 2 . . . . A 32 LYS HE2 . 31278 1 241 . 1 . 1 32 32 LYS HE3 H 1 2.910 0.000 . 2 . . . . A 32 LYS HE3 . 31278 1 242 . 1 . 1 33 33 GLY H H 1 8.090 0.000 . 1 . . . . A 33 GLY H . 31278 1 243 . 1 . 1 33 33 GLY HA2 H 1 3.968 0.000 . 2 . . . . A 33 GLY HA2 . 31278 1 244 . 1 . 1 33 33 GLY HA3 H 1 3.968 0.000 . 2 . . . . A 33 GLY HA3 . 31278 1 245 . 1 . 1 34 34 LEU H H 1 7.863 0.002 . 1 . . . . A 34 LEU H . 31278 1 246 . 1 . 1 34 34 LEU HA H 1 4.203 0.002 . 1 . . . . A 34 LEU HA . 31278 1 247 . 1 . 1 34 34 LEU HB2 H 1 1.351 0.001 . 2 . . . . A 34 LEU HB2 . 31278 1 248 . 1 . 1 34 34 LEU HB3 H 1 1.351 0.001 . 2 . . . . A 34 LEU HB3 . 31278 1 249 . 1 . 1 34 34 LEU HG H 1 1.430 0.000 . 1 . . . . A 34 LEU HG . 31278 1 250 . 1 . 1 34 34 LEU HD11 H 1 0.725 0.004 . 2 . . . . A 34 LEU HD11 . 31278 1 251 . 1 . 1 34 34 LEU HD12 H 1 0.725 0.004 . 2 . . . . A 34 LEU HD12 . 31278 1 252 . 1 . 1 34 34 LEU HD13 H 1 0.725 0.004 . 2 . . . . A 34 LEU HD13 . 31278 1 253 . 1 . 1 34 34 LEU HD21 H 1 0.786 0.002 . 2 . . . . A 34 LEU HD21 . 31278 1 254 . 1 . 1 34 34 LEU HD22 H 1 0.786 0.002 . 2 . . . . A 34 LEU HD22 . 31278 1 255 . 1 . 1 34 34 LEU HD23 H 1 0.786 0.002 . 2 . . . . A 34 LEU HD23 . 31278 1 256 . 1 . 1 35 35 PHE H H 1 8.031 0.002 . 1 . . . . A 35 PHE H . 31278 1 257 . 1 . 1 35 35 PHE HA H 1 4.604 0.001 . 1 . . . . A 35 PHE HA . 31278 1 258 . 1 . 1 35 35 PHE HB2 H 1 3.217 0.001 . 2 . . . . A 35 PHE HB2 . 31278 1 259 . 1 . 1 35 35 PHE HB3 H 1 2.960 0.002 . 2 . . . . A 35 PHE HB3 . 31278 1 260 . 1 . 1 35 35 PHE HD1 H 1 7.269 0.000 . 3 . . . . A 35 PHE HD1 . 31278 1 261 . 1 . 1 35 35 PHE HD2 H 1 7.269 0.000 . 3 . . . . A 35 PHE HD2 . 31278 1 262 . 1 . 1 35 35 PHE HE1 H 1 7.220 0.000 . 3 . . . . A 35 PHE HE1 . 31278 1 263 . 1 . 1 35 35 PHE HE2 H 1 7.220 0.000 . 3 . . . . A 35 PHE HE2 . 31278 1 264 . 1 . 1 35 35 PHE HZ H 1 7.300 0.000 . 1 . . . . A 35 PHE HZ . 31278 1 265 . 1 . 1 36 36 NH2 HN1 H 1 7.043 0.000 . 2 . . . . A 36 NH2 HN1 . 31278 1 266 . 1 . 1 36 36 NH2 HN2 H 1 7.341 0.001 . 2 . . . . A 36 NH2 HN2 . 31278 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 31278 _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 ?-? 2.346 3.584 8.07e+06 ga 149121 ?-? -0.120 7.267 3.59e+06 ga 119665 ?-? -0.120 7.222 7.36e+06 ga 198882 ?-? -0.122 6.895 1.13e+07 ga 303094 ?-? -0.121 6.811 4.25e+06 ga 198603 ?-? -0.122 6.719 2.31e+07 ga 523672 ?-? -0.121 6.426 1.88e+07 ga 633728 ?-? -0.120 7.297 3.03e+06 ga 182066 ?-? 1.235 10.433 1.25e+07 ga 358502 ?-? 1.650 10.434 7.20e+06 ga 260890 ?-? 2.059 10.433 7.10e+06 ga 213489 ?-? 2.349 10.433 1.11e+07 ga 336827 ?-? 7.226 10.431 3.49e+06 ga 125961 ?-? 7.500 10.433 1.06e+08 ga 4341940 ?-? 1.777 9.653 7.78e+06 ga 181695 ?-? 2.631 9.653 7.97e+06 ga 175860 ?-? 2.909 9.657 1.64e+07 ga 337834 ?-? 4.394 9.656 8.34e+06 ga 200558 ?-? 4.228 9.656 4.19e+07 ga 1388030 ?-? 4.067 9.656 1.35e+07 ga 465075 ?-? 4.790 9.654 1.49e+07 ga 322479 ?-? 4.721 9.654 1.34e+07 ga 348438 ?-? 8.042 9.657 3.77e+06 ga 112022 ?-? 8.040 9.086 3.64e+06 ga 165019 ?-? 2.035 9.085 4.14e+06 ga 167224 ?-? 2.777 9.086 3.13e+07 ga 1119082 ?-? 2.719 9.086 5.92e+07 ga 2002059 ?-? 4.068 9.086 2.33e+07 ga 814580 ?-? 4.490 9.085 3.87e+07 ga 1398204 ?-? 4.393 9.086 5.80e+07 ga 1794212 ?-? 4.790 9.087 1.45e+07 ga 323557 ?-? 4.720 9.086 8.66e+07 ga 3325338 ?-? 8.572 9.086 3.62e+07 ga 1135150 ?-? 0.592 8.711 8.10e+06 ga 186111 ?-? 0.802 8.712 2.30e+07 ga 667134 ?-? 0.960 8.712 4.59e+07 ga 955914 ?-? 1.372 8.711 1.78e+07 ga 663333 ?-? 1.312 8.712 3.54e+07 ga 1204035 ?-? 1.224 8.624 2.00e+07 ga 791666 ?-? 1.416 8.779 6.73e+06 ga 151737 ?-? 1.480 8.625 3.96e+07 ga 1262890 ?-? 1.562 8.777 8.11e+06 ga 184607 ?-? 1.532 8.730 1.34e+07 ga 157265 ?-? 1.719 8.730 2.42e+07 ga 398781 ?-? 1.631 8.732 2.73e+07 ga 306534 ?-? 1.949 8.781 4.84e+06 ga 87520 ?-? 1.950 8.711 4.89e+06 ga 130782 ?-? 2.350 8.729 5.40e+06 ga 140662 ?-? 2.515 8.778 1.21e+07 ga 347312 ?-? 2.725 8.712 4.69e+06 ga 130046 ?-? 2.814 8.713 6.36e+06 ga 183906 ?-? 2.823 8.625 7.19e+07 ga 1826071 ?-? 2.779 8.572 1.62e+07 ga 402404 ?-? 2.719 8.573 2.33e+07 ga 602067 ?-? 3.186 8.711 3.04e+07 ga 1029015 ?-? 3.187 8.779 9.57e+06 ga 246685 ?-? 3.184 8.626 1.08e+07 ga 316628 ?-? 3.580 8.625 4.92e+07 ga 1342570 ?-? 3.855 8.777 1.09e+08 ga 2339662 ?-? 3.853 8.738 1.29e+07 ga 530770 ?-? 3.749 8.711 4.71e+06 ga 108994 ?-? 3.734 8.431 6.55e+07 ga 2228156 ?-? 4.168 8.777 5.09e+07 ga 1279773 ?-? 4.123 8.572 3.28e+07 ga 1137732 ?-? 4.107 8.626 1.52e+07 ga 340286 ?-? 4.067 8.571 7.28e+06 ga 222560 ?-? 4.028 8.449 1.06e+07 ga 312155 ?-? 4.051 8.313 3.23e+07 ga 1133317 ?-? 3.855 8.314 8.21e+06 ga 228206 ?-? 3.756 8.315 4.02e+06 ga 119862 ?-? 4.217 8.448 1.92e+07 ga 344657 ?-? 4.174 8.450 2.97e+07 ga 788299 ?-? 4.124 8.430 4.72e+06 ga 189745 ?-? 4.399 8.777 3.33e+07 ga 943218 ?-? 4.381 8.731 4.97e+07 ga 1161522 ?-? 4.334 8.777 1.70e+07 ga 360469 ?-? 4.516 8.711 8.98e+07 ga 4589418 ?-? 4.488 8.572 1.21e+07 ga 408222 ?-? 4.393 8.572 1.71e+07 ga 556777 ?-? 4.689 8.712 7.25e+07 ga 2837520 ?-? 4.722 8.573 5.63e+06 ga 167889 ?-? 4.491 8.431 1.77e+07 ga 650312 ?-? 4.387 8.431 2.27e+07 ga 959782 ?-? 4.611 8.454 4.07e+06 ga 123531 ?-? 4.480 8.313 1.08e+07 ga 504286 ?-? 4.689 8.186 3.54e+07 ga 1228719 ?-? 4.690 8.086 1.18e+07 ga 360734 ?-? 4.762 8.087 8.76e+07 ga 2780177 ?-? 4.514 8.186 7.78e+06 ga 262733 ?-? 4.516 8.087 2.81e+07 ga 1039460 ?-? 4.613 8.021 1.80e+07 ga 554850 ?-? 4.616 7.947 1.93e+07 ga 668996 ?-? 4.616 7.891 4.18e+06 ga 142570 ?-? 4.481 7.969 2.97e+07 ga 906435 ?-? 4.400 8.008 3.44e+07 ga 657411 ?-? 4.387 8.039 5.36e+07 ga 1992707 ?-? 4.380 7.964 5.12e+06 ga 150764 ?-? 4.367 8.133 4.79e+07 ga 718242 ?-? 4.364 8.090 4.38e+07 ga 886623 ?-? 4.334 8.004 3.40e+07 ga 1213321 ?-? 4.392 7.829 3.84e+07 ga 1141267 ?-? 4.379 7.883 2.99e+07 ga 670213 ?-? 3.804 8.187 4.29e+07 ga 1171844 ?-? 3.767 8.187 3.10e+07 ga 1115130 ?-? 3.737 8.151 3.94e+07 ga 359589 ?-? 4.028 8.087 1.81e+07 ga 308606 ?-? 3.969 8.089 1.02e+08 ga 3245051 ?-? 4.030 8.020 3.77e+07 ga 1143373 ?-? 4.124 8.039 2.07e+07 ga 813574 ?-? 4.081 8.187 4.16e+07 ga 1460043 ?-? 4.180 8.087 1.29e+07 ga 222625 ?-? 4.176 8.132 1.91e+07 ga 426542 ?-? 4.218 7.947 4.10e+07 ga 1249857 ?-? 4.214 7.885 2.48e+07 ga 577300 ?-? 4.126 7.828 5.98e+07 ga 2147215 ?-? 4.047 7.887 1.32e+07 ga 276245 ?-? 4.066 7.824 1.82e+07 ga 240313 ?-? 4.204 8.025 2.24e+07 ga 207515 ?-? 3.857 8.004 7.65e+06 ga 222292 ?-? 3.857 7.968 1.35e+07 ga 396149 ?-? 3.760 7.946 4.24e+06 ga 129755 ?-? 3.733 8.042 7.93e+06 ga 157440 ?-? 3.857 7.732 1.52e+07 ga 505612 ?-? 3.813 7.657 1.67e+07 ga 518585 ?-? 3.772 7.656 2.21e+07 ga 572802 ?-? 3.758 7.732 1.51e+07 ga 462067 ?-? 3.736 7.829 4.13e+06 ga 111615 ?-? 3.587 8.005 1.72e+07 ga 477698 ?-? 3.581 7.825 2.65e+07 ga 417802 ?-? 3.458 7.967 2.16e+07 ga 511527 ?-? 3.375 8.313 7.20e+06 ga 164682 ?-? 3.378 7.733 1.06e+07 ga 232406 ?-? 3.186 8.005 3.89e+07 ga 983283 ?-? 3.238 7.967 3.90e+07 ga 933853 ?-? 3.187 8.187 1.12e+07 ga 323809 ?-? 2.890 8.431 1.17e+08 ga 3752204 ?-? 2.898 8.315 5.46e+06 ga 136968 ?-? 2.893 8.146 1.72e+07 ga 231320 ?-? 2.909 8.039 8.52e+07 ga 1841305 ?-? 2.898 7.947 4.50e+07 ga 1280941 ?-? 2.897 7.896 8.90e+06 ga 115077 ?-? 2.411 8.573 1.37e+07 ga 335878 ?-? 2.347 8.571 1.15e+07 ga 307840 ?-? 2.300 8.449 5.66e+07 ga 1161132 ?-? 2.477 8.449 1.69e+07 ga 350320 ?-? 2.502 8.313 4.12e+07 ga 1239840 ?-? 2.630 8.430 1.90e+07 ga 728216 ?-? 2.351 8.313 2.21e+07 ga 562603 ?-? 2.516 8.005 8.07e+07 ga 1821875 ?-? 2.630 8.039 3.19e+07 ga 951237 ?-? 2.749 7.948 8.57e+06 ga 208050 ?-? 2.750 7.885 5.76e+07 ga 1284659 ?-? 2.825 7.815 9.76e+06 ga 171310 ?-? 2.895 7.830 4.43e+06 ga 148005 ?-? 2.897 7.754 3.67e+07 ga 1384467 ?-? 2.897 7.675 4.29e+07 ga 613444 ?-? 2.875 7.602 4.05e+07 ga 959509 ?-? 2.830 7.657 8.21e+06 ga 193298 ?-? 2.716 7.601 9.01e+07 ga 2166688 ?-? 2.876 7.500 1.15e+07 ga 364427 ?-? 2.828 7.492 1.18e+07 ga 237460 ?-? 2.716 7.500 2.89e+07 ga 781702 ?-? 2.898 7.413 1.14e+07 ga 330418 ?-? 2.514 7.364 3.19e+07 ga 834166 ?-? 2.512 7.229 7.93e+06 ga 217631 ?-? 2.348 7.503 1.98e+07 ga 783422 ?-? 2.722 7.278 1.09e+07 ga 237697 ?-? 2.887 7.227 1.07e+08 ga 2234652 ?-? 2.825 7.223 2.37e+07 ga 577189 ?-? 2.879 7.280 1.29e+07 ga 273576 ?-? 2.956 7.298 1.46e+07 ga 408934 ?-? 2.956 7.268 4.36e+07 ga 1420362 ?-? 2.728 7.141 1.46e+07 ga 234417 ?-? 2.821 7.092 4.62e+06 ga 150667 ?-? 2.815 7.142 1.25e+07 ga 216286 ?-? 2.895 7.144 1.88e+07 ga 573122 ?-? 2.896 7.089 7.88e+06 ga 185380 ?-? 2.414 8.040 4.19e+06 ga 141839 ?-? 2.347 8.043 3.82e+06 ga 139812 ?-? 2.347 7.968 4.42e+06 ga 104748 ?-? 2.298 8.134 2.64e+07 ga 386346 ?-? 2.206 8.313 5.58e+07 ga 1576705 ?-? 2.069 8.313 5.78e+07 ga 1462933 ?-? 1.971 8.313 2.52e+07 ga 577088 ?-? 2.014 8.449 3.38e+07 ga 790814 ?-? 2.035 8.572 7.90e+07 ga 2555323 ?-? 1.952 8.148 5.01e+07 ga 792854 ?-? 1.952 8.090 2.01e+07 ga 267716 ?-? 2.036 8.042 6.22e+07 ga 2064251 ?-? 2.016 8.022 8.38e+07 ga 2076694 ?-? 1.968 8.022 2.37e+07 ga 416156 ?-? 2.090 8.087 3.14e+07 ga 748300 ?-? 1.958 7.885 3.86e+07 ga 637683 ?-? 1.950 7.828 4.89e+07 ga 1390310 ?-? 2.069 7.732 3.83e+07 ga 740948 ?-? 1.967 7.733 5.48e+07 ga 1104868 ?-? 2.203 7.732 5.37e+06 ga 135164 ?-? 2.207 7.683 9.93e+06 ga 134198 ?-? 2.080 7.658 5.05e+06 ga 150366 ?-? 2.068 7.679 3.74e+06 ga 134325 ?-? 1.817 7.885 4.67e+07 ga 749274 ?-? 1.730 7.885 5.94e+07 ga 1218309 ?-? 1.734 7.947 1.01e+08 ga 2942884 ?-? 1.736 8.019 1.72e+07 ga 266729 ?-? 1.851 8.022 7.08e+06 ga 142494 ?-? 1.804 7.952 4.27e+06 ga 90093 ?-? 1.783 8.133 6.54e+07 ga 861371 ?-? 1.781 8.092 3.01e+07 ga 466289 ?-? 1.729 7.732 5.70e+06 ga 126988 ?-? 1.643 7.734 4.11e+06 ga 105799 ?-? 1.633 7.602 5.68e+06 ga 134899 ?-? 1.653 8.142 6.80e+06 ga 111612 ?-? 1.635 8.087 3.23e+07 ga 677627 ?-? 1.566 8.140 5.25e+06 ga 132209 ?-? 1.951 8.432 8.91e+06 ga 213771 ?-? 1.334 8.431 2.94e+07 ga 1497997 ?-? 1.371 8.186 1.06e+07 ga 343453 ?-? 1.314 8.187 2.73e+07 ga 679228 ?-? 1.332 8.136 1.31e+07 ga 231182 ?-? 1.371 8.086 7.93e+07 ga 2686582 ?-? 1.482 8.186 1.01e+07 ga 291884 ?-? 1.481 8.131 2.74e+07 ga 428456 ?-? 1.478 8.086 5.48e+07 ga 1542991 ?-? 1.478 8.019 3.03e+07 ga 342292 ?-? 1.426 8.004 4.80e+06 ga 165614 ?-? 1.335 8.005 2.18e+07 ga 669993 ?-? 1.608 7.947 4.78e+07 ga 1051523 ?-? 1.559 8.006 1.03e+08 ga 2285424 ?-? 1.604 7.886 3.08e+07 ga 612657 ?-? 1.564 7.829 1.47e+08 ga 5434496 ?-? 1.494 7.820 6.39e+07 ga 854057 ?-? 1.337 7.828 9.07e+06 ga 270534 ?-? 1.376 7.731 2.71e+07 ga 471975 ?-? 1.378 7.657 1.01e+07 ga 348451 ?-? 1.477 7.656 1.01e+08 ga 3925568 ?-? 1.490 7.601 4.86e+07 ga 1277051 ?-? 1.514 7.733 4.22e+06 ga 201100 ?-? 1.481 7.733 1.49e+07 ga 219406 ?-? 1.722 7.503 4.58e+06 ga 185028 ?-? 1.646 7.501 1.12e+07 ga 339218 ?-? 1.541 7.502 2.21e+06 ga 95529 ?-? 1.484 7.501 1.03e+07 ga 290085 ?-? 1.390 7.498 9.41e+06 ga 191497 ?-? 1.231 7.502 3.21e+07 ga 921931 ?-? 1.223 7.656 3.61e+06 ga 156802 ?-? 1.223 7.599 9.29e+06 ga 294219 ?-? 1.232 7.733 4.45e+06 ga 132445 ?-? 1.230 7.967 6.78e+06 ga 190070 ?-? 0.967 8.188 1.56e+07 ga 326094 ?-? 0.884 8.313 6.70e+06 ga 186749 ?-? 0.758 8.005 1.55e+07 ga 559815 ?-? 0.907 7.946 8.87e+06 ga 275402 ?-? 0.861 7.948 1.44e+07 ga 364741 ?-? 0.757 7.829 8.14e+06 ga 276698 ?-? 0.862 7.733 1.53e+07 ga 353648 ?-? 0.873 7.502 6.70e+06 ga 211485 ?-? 1.481 8.710 5.42e+06 ga 142505 ?-? 1.566 8.431 4.39e+06 ga 153074 ?-? 1.518 8.312 4.49e+06 ga 108454 ?-? 1.633 8.620 4.40e+06 ga 100584 ?-? 1.773 8.433 7.27e+06 ga 157710 ?-? 1.728 8.314 2.98e+06 ga 109550 ?-? 1.369 8.314 2.53e+06 ga 92335 ?-? 0.734 7.733 2.69e+06 ga 115982 ?-? 0.902 7.878 3.42e+06 ga 131939 ?-? 0.860 7.879 2.45e+06 ga 125202 ?-? 0.734 7.495 4.14e+06 ga 119178 ?-? 1.222 7.826 5.53e+06 ga 160150 ?-? 1.422 7.831 1.44e+07 ga 282200 ?-? 1.223 8.090 7.35e+06 ga 140891 ?-? 1.279 8.090 3.66e+06 ga 119598 ?-? 1.430 7.865 5.18e+06 ga 148573 ?-? 1.628 7.832 7.18e+06 ga 197755 ?-? 2.088 8.621 4.19e+06 ga 119978 ?-? 1.946 8.573 2.51e+06 ga 86046 ?-? 2.903 8.574 4.92e+06 ga 107509 ?-? 2.629 7.826 3.24e+06 ga 92909 ?-? 2.750 8.020 9.69e+07 ga 2779242 ?-? 3.183 7.655 2.96e+06 ga 101395 ?-? 2.060 7.503 7.27e+06 ga 220983 ?-? 3.590 8.780 2.48e+06 ga 98987 ?-? 3.579 7.599 2.84e+06 ga 88123 ?-? 3.579 7.655 4.37e+06 ga 130583 ?-? 3.587 7.329 3.66e+07 ga 1170907 ?-? 3.759 7.412 2.42e+07 ga 753517 ?-? 3.854 7.407 8.51e+06 ga 180866 ?-? 3.854 7.363 2.77e+07 ga 722082 ?-? 3.855 7.290 4.73e+06 ga 102006 ?-? 3.854 7.269 1.24e+06 ga 80261 ?-? 3.735 7.226 8.05e+07 ga 1544954 ?-? 3.590 7.229 5.55e+06 ga 112997 ?-? 3.757 7.088 6.71e+06 ga 220083 ?-? 3.755 7.143 1.98e+06 ga 96211 ?-? 3.967 7.268 2.69e+06 ga 111653 ?-? 3.968 7.293 4.31e+06 ga 90605 ?-? 4.053 7.290 1.22e+07 ga 246017 ?-? 4.044 7.268 4.17e+06 ga 217453 ?-? 4.058 7.406 1.53e+07 ga 325502 ?-? 4.105 7.500 9.13e+06 ga 376038 ?-? 4.125 7.327 1.54e+07 ga 464095 ?-? 4.169 7.362 2.33e+07 ga 517336 ?-? 4.105 7.601 2.26e+07 ga 556368 ?-? 4.061 7.602 2.02e+07 ga 447582 ?-? 4.105 7.655 5.34e+07 ga 1687107 ?-? 4.209 7.834 4.45e+06 ga 108974 ?-? 4.124 8.139 8.22e+06 ga 117956 ?-? 4.114 8.085 3.29e+06 ga 100677 ?-? 4.046 7.951 6.38e+06 ga 117687 ?-? 7.860 3.967 2.19e+07 ga 433974 ?-? 3.457 7.502 2.18e+07 ga 840136 ?-? 3.457 7.412 5.37e+07 ga 1535433 ?-? 3.238 7.502 3.89e+07 ga 1510135 ?-? 3.237 7.413 4.90e+07 ga 899232 ?-? 3.212 7.292 1.65e+07 ga 482381 ?-? 3.214 7.268 3.63e+07 ga 1300190 ?-? 3.210 7.335 5.39e+06 ga 139075 ?-? 3.188 7.226 1.82e+07 ga 418222 ?-? 3.184 7.363 2.24e+07 ga 593729 ?-? 2.952 7.340 3.16e+06 ga 146059 ?-? 2.958 7.042 3.10e+06 ga 94044 ?-? 7.224 2.770 9.57e+06 ga 194954 ?-? 7.231 2.737 3.01e+06 ga 190216 ?-? 2.514 7.330 4.73e+06 ga 183235 ?-? 1.962 7.407 2.81e+07 ga 365186 ?-? 1.953 7.362 1.32e+07 ga 247717 ?-? 2.088 7.363 1.72e+07 ga 431082 ?-? 2.068 7.409 6.83e+06 ga 129996 ?-? 1.962 7.296 1.04e+07 ga 232856 ?-? 1.966 7.272 9.91e+06 ga 242596 ?-? 2.075 7.298 2.28e+06 ga 92010 ?-? 2.071 7.276 5.42e+06 ga 98480 ?-? 1.950 7.227 1.79e+07 ga 458538 ?-? 1.965 6.999 1.25e+07 ga 155246 ?-? 2.073 6.892 1.24e+07 ga 210127 ?-? 1.962 6.894 4.60e+07 ga 673667 ?-? 2.071 6.847 2.74e+06 ga 108096 ?-? 2.081 6.812 8.23e+06 ga 209383 ?-? 1.964 6.812 1.79e+07 ga 399303 ?-? 1.819 6.894 1.47e+07 ga 264024 ?-? 1.733 6.892 3.44e+07 ga 620182 ?-? 1.835 6.812 4.04e+06 ga 121875 ?-? 1.733 6.812 1.66e+07 ga 425862 ?-? 1.627 6.811 1.98e+07 ga 484841 ?-? 1.609 6.892 1.93e+07 ga 329946 ?-? 1.825 7.001 8.13e+06 ga 90902 ?-? 1.737 6.999 5.29e+06 ga 110642 ?-? 1.748 7.224 9.56e+06 ga 129811 ?-? 1.723 7.409 3.25e+06 ga 117826 ?-? 1.728 7.298 8.64e+06 ga 178126 ?-? 1.716 7.269 8.59e+06 ga 180292 ?-? 1.637 7.282 4.13e+07 ga 714333 ?-? 1.638 7.224 8.99e+06 ga 147515 ?-? 1.633 7.363 4.13e+07 ga 1010108 ?-? 1.636 7.409 5.53e+06 ga 107086 ?-? 1.510 7.407 1.63e+07 ga 204442 ?-? 1.561 7.328 1.25e+08 ga 3263796 ?-? 1.514 7.283 7.96e+07 ga 1437614 ?-? 1.556 7.226 9.84e+06 ga 137883 ?-? 1.495 7.227 8.20e+06 ga 129827 ?-? 1.397 7.089 1.06e+07 ga 209452 ?-? 1.398 7.222 2.34e+07 ga 341167 ?-? 1.332 7.227 7.83e+07 ga 2376538 ?-? 1.319 7.158 1.05e+07 ga 102366 ?-? 1.290 7.227 7.27e+06 ga 257066 ?-? 1.335 7.328 3.20e+07 ga 918154 ?-? 1.335 7.267 1.24e+07 ga 455210 ?-? 1.425 7.268 1.96e+07 ga 328241 ?-? 1.419 7.297 9.44e+06 ga 226055 ?-? 1.411 7.363 4.10e+07 ga 937933 ?-? 1.384 7.410 4.02e+06 ga 206824 ?-? 1.342 7.409 5.55e+06 ga 142160 ?-? 1.281 7.365 4.79e+06 ga 114743 ?-? 1.210 7.363 1.71e+07 ga 361786 ?-? 1.226 7.408 5.17e+06 ga 122886 ?-? 1.223 7.283 2.51e+07 ga 573754 ?-? 1.231 7.226 8.65e+06 ga 176000 ?-? 1.129 7.285 1.22e+07 ga 225729 ?-? 0.955 7.226 1.60e+07 ga 282539 ?-? 0.869 7.220 1.09e+07 ga 293026 ?-? 0.874 7.292 1.29e+07 ga 292608 ?-? 0.870 7.267 5.60e+06 ga 332609 ?-? 0.757 7.328 7.29e+07 ga 2187616 ?-? 0.783 7.225 2.35e+07 ga 348775 ?-? 0.733 7.222 1.07e+07 ga 318747 ?-? 0.574 7.285 1.19e+07 ga 324708 ?-? 0.582 7.226 5.00e+06 ga 137631 ?-? 0.737 7.293 9.73e+06 ga 531022 ?-? 0.734 7.275 1.76e+07 ga 523772 ?-? 0.745 7.405 5.52e+06 ga 133807 ?-? 0.871 7.412 1.31e+07 ga 249188 ?-? 0.868 7.360 6.31e+06 ga 145625 ?-? 0.784 7.147 4.77e+06 ga 97050 ?-? 0.610 6.707 8.46e+05 ga 93423 ?-? 0.585 6.712 6.66e+06 ga 112672 ?-? 0.580 6.896 2.09e+06 ga 92072 ?-? 0.571 6.811 5.90e+06 ga 230071 ?-? 0.777 6.892 1.44e+07 ga 194600 ?-? 0.727 6.893 7.08e+06 ga 187646 ?-? 0.784 6.811 1.06e+07 ga 257713 ?-? 0.729 6.811 8.67e+06 ga 288037 ?-? 0.780 6.711 3.09e+07 ga 410944 ?-? 0.727 6.716 1.87e+07 ga 318954 ?-? 0.906 6.893 2.01e+07 ga 547640 ?-? 0.909 6.810 2.52e+07 ga 899315 ?-? 0.874 6.848 1.43e+07 ga 492553 ?-? 0.863 6.892 1.51e+07 ga 495520 ?-? 0.865 6.812 2.69e+07 ga 880787 ?-? 0.958 6.705 8.99e+06 ga 158941 ?-? 0.905 6.714 5.83e+06 ga 170395 ?-? 0.868 6.707 8.04e+06 ga 207880 ?-? 0.970 6.811 2.87e+06 ga 94896 ?-? 0.675 7.417 2.53e+06 ga 95467 ?-? 0.680 7.221 3.54e+06 ga 91431 ?-? 0.776 7.267 1.14e+07 ga 269461 ?-? 1.481 6.714 1.07e+07 ga 164298 ?-? 1.491 6.811 3.14e+07 ga 959219 ?-? 1.549 6.847 6.66e+06 ga 151539 ?-? 1.632 6.709 1.84e+07 ga 242938 ?-? 1.561 6.727 1.57e+07 ga 167929 ?-? 1.785 6.720 2.34e+07 ga 314276 ?-? 1.724 6.721 2.22e+07 ga 345333 ?-? 1.847 6.711 1.50e+07 ga 151660 ?-? 1.224 6.891 1.91e+07 ga 643060 ?-? 1.223 6.810 9.35e+07 ga 3362953 ?-? 1.225 6.704 1.20e+07 ga 375484 ?-? 1.333 6.715 6.85e+07 ga 1251056 ?-? 1.414 6.706 1.55e+07 ga 257822 ?-? 1.339 6.811 1.21e+07 ga 364076 ?-? 1.282 6.813 1.47e+07 ga 294561 ?-? 1.279 6.894 3.74e+06 ga 108139 ?-? 1.379 6.890 3.38e+06 ga 126051 ?-? 1.337 6.893 1.37e+07 ga 313537 ?-? 1.424 6.893 8.39e+06 ga 131299 ?-? 1.550 6.890 5.23e+06 ga 114880 ?-? 1.958 6.719 2.65e+07 ga 329350 ?-? 1.491 6.885 1.60e+07 ga 281179 ?-? 1.387 6.812 7.33e+06 ga 273254 ?-? 1.421 6.812 9.26e+06 ga 256597 ?-? 0.761 6.425 1.74e+07 ga 281514 ?-? 0.721 6.423 2.57e+06 ga 151191 ?-? 0.907 6.425 1.27e+07 ga 404184 ?-? 0.863 6.426 1.46e+07 ga 475665 ?-? 1.233 6.427 5.04e+06 ga 132597 ?-? 1.334 6.426 9.08e+07 ga 3000735 ?-? 1.407 6.425 1.09e+07 ga 183515 ?-? 1.558 6.425 3.13e+07 ga 743886 ?-? 1.480 6.426 7.48e+06 ga 162667 ?-? 1.782 6.426 1.26e+07 ga 508144 ?-? 1.735 6.426 3.68e+07 ga 700308 ?-? 1.960 6.428 8.50e+06 ga 161684 ?-? 2.515 6.426 8.83e+07 ga 1946025 ?-? 2.352 6.848 1.15e+07 ga 381942 ?-? 2.512 6.812 8.39e+06 ga 240007 ?-? 2.514 6.708 2.37e+07 ga 454863 ?-? 2.509 6.892 5.28e+06 ga 116670 ?-? 2.503 6.849 8.38e+06 ga 233075 ?-? 2.903 6.427 4.05e+06 ga 105581 ?-? 2.736 6.706 6.42e+06 ga 122253 ?-? 2.889 6.705 1.53e+07 ga 282178 ?-? 2.824 6.705 5.20e+07 ga 1340092 ?-? 2.824 6.811 1.11e+08 ga 3239560 ?-? 2.756 6.812 6.17e+06 ga 145902 ?-? 2.746 6.893 5.14e+06 ga 121360 ?-? 2.717 6.870 1.60e+07 ga 518132 ?-? 2.875 6.870 7.87e+06 ga 286703 ?-? 2.823 6.890 1.88e+07 ga 495340 ?-? 3.227 7.086 2.05e+06 ga 90179 ?-? 3.217 7.044 2.03e+06 ga 103193 ?-? 3.187 6.891 1.01e+07 ga 220115 ?-? 3.185 6.811 2.22e+07 ga 757460 ?-? 3.186 6.706 5.88e+07 ga 1348996 ?-? 3.581 6.890 1.44e+07 ga 365983 ?-? 3.580 6.810 9.64e+07 ga 2361285 ?-? 3.582 6.705 2.72e+07 ga 619729 ?-? 3.732 6.704 6.26e+06 ga 169562 ?-? 3.967 6.725 7.15e+06 ga 172166 ?-? 4.106 6.870 7.76e+06 ga 263717 ?-? 4.056 6.892 1.05e+07 ga 300543 ?-? 4.058 6.810 4.21e+07 ga 1186059 ?-? 4.051 6.847 4.91e+06 ga 90002 ?-? 4.383 6.722 3.29e+07 ga 455414 ?-? 4.514 6.705 1.06e+07 ga 243479 ?-? 4.334 6.719 1.07e+07 ga 210647 ?-? 4.201 7.268 3.52e+06 ga 113643 ?-? 4.481 7.502 1.00e+07 ga 563126 ?-? 4.379 7.503 3.54e+06 ga 151153 ?-? 4.479 7.412 3.00e+07 ga 786145 ?-? 4.513 7.363 3.11e+06 ga 107037 ?-? 4.403 7.363 5.07e+07 ga 1656075 ?-? 4.334 7.363 7.95e+06 ga 192543 ?-? 4.355 7.304 3.59e+06 ga 105087 ?-? 4.361 7.273 6.12e+06 ga 155887 ?-? 4.403 7.227 4.07e+07 ga 1187347 ?-? 4.474 7.282 2.86e+07 ga 921931 ?-? 4.515 7.226 2.74e+07 ga 757857 ?-? 4.398 7.326 1.33e+07 ga 342498 ?-? 4.605 7.340 1.62e+07 ga 674544 ?-? 4.604 7.294 1.44e+07 ga 435414 ?-? 4.606 7.268 3.74e+07 ga 1325990 ?-? 4.612 7.142 3.97e+06 ga 94644 ?-? 4.604 7.043 6.67e+06 ga 321491 ?-? 4.490 7.143 2.94e+06 ga 94134 ?-? 4.705 7.282 1.47e+07 ga 503162 ?-? 4.704 7.502 2.55e+06 ga 129050 ?-? 4.763 7.363 3.67e+07 ga 1264958 ?-? 4.615 7.753 4.78e+06 ga 197329 ?-? 4.615 7.696 2.72e+06 ga 230679 ?-? 4.617 7.671 1.34e+07 ga 274538 ?-? 4.705 7.600 4.65e+07 ga 1383645 ?-? 4.690 7.656 1.23e+07 ga 349064 ?-? 4.753 7.656 2.56e+06 ga 107986 ?-? 4.772 8.185 4.33e+06 ga 106869 ?-? 4.514 7.657 3.35e+06 ga 126392 ?-? 4.479 7.733 4.95e+06 ga 158223 ?-? 4.468 7.601 2.90e+06 ga 97625 ?-? 4.333 6.425 7.93e+07 ga 2298111 ?-? 4.402 6.427 7.61e+06 ga 230488 ?-? 3.584 6.425 2.48e+06 ga 114340 ?-? 3.186 6.426 7.34e+07 ga 1855972 ?-? 5.743 6.430 8.56e+06 ga 253122 ?-? 5.741 6.891 9.39e+06 ga 270317 ?-? 5.741 6.810 3.19e+07 ga 945261 ?-? 5.741 6.705 1.50e+08 ga 3754020 ?-? 5.742 7.229 1.58e+07 ga 452185 ?-? 6.424 6.721 1.68e+08 ga 4331497 ?-? 6.419 6.814 3.30e+07 ga 558160 ?-? 6.423 6.895 2.13e+07 ga 446463 ?-? 6.423 7.226 2.08e+07 ga 612993 ?-? 6.411 7.406 1.01e+08 ga 1468501 ?-? 6.419 7.732 2.42e+07 ga 474981 ?-? 6.424 8.005 3.78e+07 ga 1425524 ?-? 6.415 7.968 1.53e+07 ga 201589 ?-? 8.003 6.710 5.71e+06 ga 132189 ?-? 7.822 6.811 1.63e+07 ga 332703 ?-? 7.884 6.890 5.61e+06 ga 133409 ?-? 7.501 6.871 4.89e+08 ga 25884528 ?-? 7.377 6.848 2.17e+08 ga 5839402 ?-? 7.225 6.704 2.15e+08 ga 6022679 ?-? 7.357 6.714 1.41e+07 ga 213195 ?-? 6.890 6.812 5.01e+08 ga 19547432 ?-? 6.994 6.813 5.77e+07 ga 1581034 ?-? 6.995 6.894 2.63e+08 ga 4206417 ?-? 7.340 7.043 3.45e+08 ga 12258922 ?-? 7.413 7.142 2.62e+07 ga 665214 ?-? 7.414 7.089 1.28e+08 ga 3868029 ?-? 7.220 7.093 2.64e+08 ga 8565394 ?-? 7.491 7.095 3.08e+07 ga 730548 ?-? 7.293 7.220 6.16e+08 ga 19561116 ?-? 7.412 7.220 2.84e+07 ga 961505 ?-? 7.494 7.224 1.33e+08 ga 6124934 ?-? 7.754 7.143 3.21e+08 ga 14746949 ?-? 7.599 7.281 4.41e+07 ga 1742497 ?-? 7.828 7.327 5.54e+07 ga 1754497 ?-? 8.004 7.328 7.39e+07 ga 2127622 ?-? 8.143 7.228 1.55e+07 ga 304408 ?-? 7.967 7.503 4.40e+07 ga 1459693 ?-? 7.820 7.600 4.39e+07 ga 746111 ?-? 7.754 7.416 3.62e+07 ga 560911 ?-? 8.186 7.656 3.65e+07 ga 1306035 ?-? 8.313 7.731 3.84e+07 ga 1154160 ?-? 8.313 7.677 1.75e+07 ga 312618 ?-? 8.144 7.830 3.86e+07 ga 872666 ?-? 8.084 7.658 9.07e+06 ga 267610 ?-? 7.946 7.678 3.51e+07 ga 411994 ?-? 8.431 7.833 5.16e+06 ga 207360 ?-? 8.714 7.657 4.44e+06 ga 178071 ?-? 8.629 7.602 5.65e+06 ga 166947 ?-? 8.626 7.657 3.95e+07 ga 1414728 ?-? 8.627 7.812 9.78e+06 ga 202744 ?-? 8.573 8.039 4.70e+07 ga 1767731 ?-? 8.431 8.039 5.33e+07 ga 2279716 ?-? 8.440 8.137 5.00e+07 ga 736180 ?-? 8.778 8.005 5.53e+07 ga 1918914 ?-? 8.736 7.968 1.21e+07 ga 255313 ?-? 8.712 8.091 4.36e+06 ga 161292 ?-? 8.713 8.187 3.29e+07 ga 988886 ?-? 8.625 8.189 5.47e+06 ga 116730 ?-? 7.964 7.413 1.85e+07 ga 292435 ?-? 8.088 7.363 9.76e+06 ga 280211 ?-? 8.006 7.229 6.09e+06 ga 162131 ?-? 8.028 7.268 1.01e+07 ga 284879 ?-? 8.777 7.363 6.60e+07 ga 1924361 ?-? 8.712 7.227 1.41e+07 ga 335598 ?-? 8.429 7.227 1.40e+07 ga 465125 ?-? 7.952 7.888 1.51e+08 ga 2319821 ?-? 8.778 6.427 5.23e+06 ga 132133 ?-? 8.708 6.707 6.17e+06 ga 190010 ?-? 8.625 6.809 1.79e+07 ga 576505 ?-? 8.625 6.705 8.14e+06 ga 191619 ?-? 1.225 5.737 2.85e+06 ga 120977 ?-? 2.822 5.741 2.19e+07 ga 381112 ?-? 3.185 5.743 1.53e+07 ga 313701 ?-? 3.579 5.742 1.47e+07 ga 292768 ?-? 4.691 4.514 6.00e+06 ga 181327 ?-? 4.720 4.398 1.74e+07 ga 348031 ?-? 4.720 4.067 1.04e+08 ga 1877419 ?-? 4.689 3.773 3.19e+06 ga 105032 ?-? 4.688 3.805 4.22e+06 ga 118963 ?-? 4.709 2.772 1.07e+07 ga 263295 ?-? 4.762 2.926 8.82e+06 ga 150924 ?-? 4.616 2.898 1.12e+08 ga 3619074 ?-? 4.604 2.930 5.24e+06 ga 472905 ?-? 4.762 2.093 4.74e+07 ga 932768 ?-? 4.616 2.016 6.66e+07 ga 1098544 ?-? 4.617 1.742 1.61e+07 ga 369377 ?-? 4.762 1.628 4.11e+07 ga 715351 ?-? 4.610 1.563 6.83e+06 ga 137626 ?-? 4.688 1.373 1.32e+08 ga 5016027 ?-? 4.762 1.412 3.16e+07 ga 766353 ?-? 4.761 1.373 4.19e+07 ga 1028359 ?-? 4.760 1.478 1.39e+07 ga 419486 ?-? 4.699 1.488 1.66e+07 ga 375217 ?-? 4.761 1.284 1.02e+07 ga 161394 ?-? 4.762 1.225 4.28e+06 ga 171926 ?-? 4.759 0.873 2.66e+06 ga 130991 ?-? 4.474 0.573 2.19e+07 ga 686972 ?-? 4.473 0.738 8.44e+07 ga 3318512 ?-? 4.476 0.878 9.68e+06 ga 321337 ?-? 4.383 0.875 9.80e+06 ga 280181 ?-? 4.334 0.861 6.02e+06 ga 162442 ?-? 4.390 1.223 5.93e+07 ga 706033 ?-? 4.473 1.223 8.43e+06 ga 313920 ?-? 4.515 1.373 1.01e+08 ga 4177526 ?-? 4.497 1.335 7.58e+06 ga 313720 ?-? 4.513 1.475 7.01e+06 ga 175994 ?-? 4.474 1.517 3.70e+07 ga 712600 ?-? 4.470 1.572 9.78e+06 ga 142073 ?-? 4.512 1.415 9.16e+06 ga 252299 ?-? 4.513 1.646 1.94e+07 ga 248093 ?-? 4.470 1.645 2.88e+07 ga 488686 ?-? 4.515 1.951 3.78e+07 ga 736695 ?-? 4.481 2.069 2.21e+07 ga 566750 ?-? 4.480 2.201 1.96e+07 ga 390111 ?-? 4.476 2.348 1.33e+07 ga 234551 ?-? 4.382 2.348 9.23e+07 ga 1812237 ?-? 4.480 2.503 3.99e+06 ga 158219 ?-? 4.380 2.748 3.14e+07 ga 520104 ?-? 4.489 2.722 1.04e+08 ga 1531352 ?-? 4.484 2.901 9.58e+06 ga 573602 ?-? 4.489 2.878 2.59e+07 ga 557565 ?-? 4.385 2.908 3.80e+07 ga 802549 ?-? 4.338 2.954 1.21e+07 ga 202988 ?-? 4.339 2.915 3.60e+06 ga 179275 ?-? 4.221 2.901 1.46e+07 ga 303272 ?-? 4.397 3.202 8.32e+06 ga 210830 ?-? 4.399 3.173 2.83e+06 ga 162401 ?-? 4.483 3.776 1.21e+07 ga 293999 ?-? 4.485 3.750 5.59e+06 ga 591321 ?-? 4.488 3.727 3.48e+07 ga 595277 ?-? 4.389 3.728 8.96e+06 ga 181080 ?-? 4.394 3.783 6.83e+06 ga 164957 ?-? 4.385 3.813 7.98e+06 ga 198126 ?-? 4.384 3.868 7.32e+06 ga 407241 ?-? 4.475 3.857 5.92e+07 ga 844728 ?-? 4.390 3.845 2.76e+07 ga 406953 ?-? 4.378 3.971 2.22e+07 ga 324059 ?-? 4.394 4.066 3.88e+08 ga 6483064 ?-? 4.472 4.404 5.77e+07 ga 751609 ?-? 4.481 3.459 8.86e+07 ga 1 ?-? 4.605 3.215 3.86e+07 ga 1 ?-? 4.480 3.237 1.22e+08 ga 1 ?-? 4.332 3.186 5.94e+07 ga 1 ?-? 4.705 2.871 7.31e+07 ga 1 ?-? 4.609 2.957 4.84e+07 ga 1 ?-? 4.707 2.727 6.62e+07 ga 1 ?-? 4.489 2.781 6.58e+07 ga 1 ?-? 4.385 2.629 5.96e+07 ga 1 ?-? 4.396 2.516 6.23e+06 ga 230049 ?-? 4.334 2.507 2.96e+07 ga 1 ?-? 4.203 0.724 4.95e+07 ga 1529789 ?-? 4.199 0.785 2.31e+07 ga 507481 ?-? 4.226 0.955 2.31e+07 ga 380155 ?-? 4.220 0.859 3.17e+07 ga 1192046 ?-? 4.217 0.911 5.97e+07 ga 2061804 ?-? 4.032 0.782 6.29e+06 ga 156940 ?-? 3.970 0.723 4.73e+06 ga 145729 ?-? 3.856 0.738 2.50e+07 ga 434080 ?-? 3.857 0.882 6.74e+07 ga 1872590 ?-? 3.854 0.952 1.44e+07 ga 202892 ?-? 3.759 0.871 4.61e+06 ga 191600 ?-? 3.754 0.843 9.80e+06 ga 217396 ?-? 3.762 0.742 4.82e+06 ga 140152 ?-? 3.761 0.680 1.56e+06 ga 109817 ?-? 3.586 0.758 7.63e+07 ga 2654800 ?-? 3.855 1.222 8.40e+06 ga 209608 ?-? 3.579 1.225 2.36e+07 ga 952587 ?-? 3.583 1.335 7.00e+06 ga 276858 ?-? 3.585 1.567 2.09e+07 ga 513935 ?-? 3.583 1.531 3.07e+06 ga 142080 ?-? 3.579 1.489 1.75e+07 ga 415428 ?-? 3.810 1.482 2.36e+06 ga 216624 ?-? 3.775 1.486 1.09e+07 ga 266836 ?-? 3.760 1.380 6.70e+07 ga 816011 ?-? 3.735 1.334 2.60e+07 ga 1024142 ?-? 3.859 1.409 1.19e+07 ga 236765 ?-? 3.849 1.369 5.30e+06 ga 157569 ?-? 4.115 1.225 5.14e+06 ga 192107 ?-? 4.399 1.416 2.44e+07 ga 440596 ?-? 4.389 1.334 1.57e+07 ga 475607 ?-? 4.333 1.376 8.14e+06 ga 187674 ?-? 4.201 1.429 6.45e+07 ga 1132866 ?-? 4.201 1.348 3.79e+07 ga 679208 ?-? 4.366 1.484 2.75e+07 ga 367597 ?-? 4.390 1.377 3.05e+07 ga 292294 ?-? 4.385 1.564 7.21e+07 ga 2138477 ?-? 4.374 1.647 6.24e+07 ga 669877 ?-? 4.378 1.853 4.25e+07 ga 405345 ?-? 4.364 1.781 1.22e+08 ga 1342119 ?-? 4.378 1.717 5.97e+07 ga 622717 ?-? 4.218 1.735 9.09e+07 ga 1883242 ?-? 4.225 1.777 3.59e+07 ga 754598 ?-? 4.217 1.612 4.52e+07 ga 916204 ?-? 4.122 1.638 2.36e+07 ga 270827 ?-? 4.125 1.566 2.22e+08 ga 6028054 ?-? 4.038 1.568 1.92e+07 ga 445008 ?-? 4.030 1.743 2.46e+07 ga 289961 ?-? 3.968 1.775 5.45e+06 ga 158548 ?-? 3.967 1.722 7.04e+06 ga 170158 ?-? 3.970 1.854 1.20e+07 ga 159796 ?-? 4.122 2.038 1.21e+08 ga 2496010 ?-? 4.124 1.949 4.92e+07 ga 973534 ?-? 4.051 2.074 4.24e+07 ga 957363 ?-? 4.030 2.022 1.10e+08 ga 1798149 ?-? 4.178 2.016 7.72e+06 ga 219823 ?-? 4.399 1.951 1.32e+08 ga 2220627 ?-? 4.387 2.038 4.21e+07 ga 492987 ?-? 4.219 2.283 2.44e+07 ga 1148322 ?-? 4.177 2.285 1.34e+08 ga 1902170 ?-? 4.123 2.407 2.22e+07 ga 671722 ?-? 4.123 2.355 2.24e+07 ga 736488 ?-? 4.050 2.356 4.12e+07 ga 588132 ?-? 4.217 2.465 1.15e+07 ga 254262 ?-? 4.047 2.499 2.73e+07 ga 463893 ?-? 4.041 2.751 2.89e+07 ga 434213 ?-? 4.122 2.773 4.64e+06 ga 183934 ?-? 4.112 2.866 1.64e+07 ga 473582 ?-? 4.122 2.930 4.36e+06 ga 121298 ?-? 2.716 4.109 2.59e+07 ga 518487 ?-? 4.174 2.468 2.89e+07 ga 1 ?-? 4.049 2.201 2.17e+07 ga 1 ?-? 4.108 1.477 1.59e+08 ga 5799118 ?-? 4.065 1.492 2.09e+08 ga 4339214 ?-? 3.967 1.429 7.12e+06 ga 160906 ?-? 3.963 1.571 3.38e+06 ga 139552 ?-? 4.174 1.485 1.02e+07 ga 218321 ?-? 4.219 1.494 5.45e+06 ga 159527 ?-? 3.856 1.531 1.00e+07 ga 503425 ?-? 3.856 1.721 4.34e+07 ga 759964 ?-? 3.858 1.643 5.30e+07 ga 684447 ?-? 3.857 1.971 1.46e+07 ga 313695 ?-? 3.857 2.061 3.75e+07 ga 655035 ?-? 3.847 2.344 8.59e+06 ga 166881 ?-? 3.856 3.201 1.42e+08 ga 1603456 ?-? 4.079 3.805 8.91e+07 ga 3131349 ?-? 4.080 3.774 8.98e+07 ga 3120896 ?-? 4.169 3.856 3.51e+08 ga 1 ?-? 3.738 2.890 2.37e+08 ga 1 ?-? 3.757 2.767 2.11e+06 ga 115234 ?-? 3.723 2.770 5.73e+06 ga 116532 ?-? 3.580 2.825 2.12e+08 ga 1 ?-? 3.733 1.941 1.12e+07 ga 1 ?-? 3.582 3.187 5.10e+07 ga 772248 ?-? 3.458 3.242 3.20e+08 ga 1 ?-? 3.215 2.965 3.81e+08 ga 7077953 ?-? 3.180 2.888 2.37e+07 ga 412196 ?-? 2.872 2.721 1.04e+09 ga 11544223 ?-? 2.515 3.186 2.33e+08 ga 1 ?-? 3.203 2.350 6.42e+06 ga 198329 ?-? 3.202 2.063 1.95e+07 ga 525661 ?-? 3.201 1.646 4.94e+07 ga 838420 ?-? 3.203 1.492 1.82e+07 ga 320105 ?-? 3.203 1.525 9.75e+06 ga 289631 ?-? 3.199 1.396 4.82e+07 ga 633670 ?-? 3.188 1.320 4.61e+07 ga 613718 ?-? 3.199 1.226 1.60e+07 ga 454321 ?-? 3.189 0.965 2.10e+07 ga 231914 ?-? 3.190 0.912 1.25e+07 ga 365693 ?-? 3.194 0.867 2.31e+07 ga 401166 ?-? 3.200 0.737 3.23e+07 ga 953608 ?-? 3.191 0.793 2.65e+07 ga 383128 ?-? 3.197 0.575 1.97e+07 ga 412874 ?-? 2.909 2.631 2.61e+08 ga 1 ?-? 3.186 2.824 4.44e+07 ga 1 ?-? 0.867 2.937 7.36e+06 ga 274199 ?-? 0.863 2.903 2.04e+07 ga 411701 ?-? 0.954 2.901 1.50e+07 ga 216659 ?-? 0.910 2.929 1.10e+07 ga 180333 ?-? 0.911 2.898 5.62e+06 ga 270453 ?-? 0.961 2.811 1.68e+07 ga 215614 ?-? 0.909 2.813 6.06e+06 ga 187966 ?-? 0.907 2.769 4.81e+06 ga 153806 ?-? 0.960 2.731 2.16e+07 ga 255679 ?-? 0.867 2.815 7.10e+06 ga 309029 ?-? 0.797 2.809 3.58e+07 ga 497424 ?-? 0.801 2.731 3.51e+07 ga 495116 ?-? 0.866 2.772 7.63e+06 ga 218257 ?-? 0.865 2.752 8.45e+05 ga 211632 ?-? 0.732 2.728 5.13e+06 ga 186278 ?-? 0.733 2.814 6.66e+06 ga 267707 ?-? 0.587 2.819 2.28e+07 ga 373091 ?-? 0.593 2.736 2.35e+07 ga 329066 ?-? 0.474 2.816 5.95e+06 ga 122011 ?-? 2.824 1.224 5.22e+07 ga 2127816 ?-? 2.723 1.228 3.24e+06 ga 139845 ?-? 2.726 1.313 2.33e+07 ga 338337 ?-? 2.631 1.335 7.49e+06 ga 349670 ?-? 2.821 1.396 6.26e+07 ga 1102028 ?-? 2.763 1.398 4.67e+07 ga 1082159 ?-? 2.718 1.481 9.34e+06 ga 268933 ?-? 2.823 1.486 1.89e+07 ga 344063 ?-? 2.999 1.488 3.75e+06 ga 178601 ?-? 2.956 1.485 1.69e+07 ga 286834 ?-? 2.892 1.488 1.27e+07 ga 203215 ?-? 2.922 1.457 1.07e+07 ga 171021 ?-? 2.909 1.406 1.64e+07 ga 304134 ?-? 2.940 1.371 2.54e+07 ga 687473 ?-? 2.891 1.334 6.43e+07 ga 2404268 ?-? 2.941 1.206 1.06e+07 ga 172537 ?-? 2.933 1.232 3.42e+06 ga 192717 ?-? 0.953 2.629 1.72e+07 ga 1 ?-? 0.876 2.630 1.24e+07 ga 1 ?-? 2.820 1.330 1.30e+07 ga 339347 ?-? 2.813 1.298 1.32e+07 ga 250556 ?-? 3.001 1.576 7.95e+06 ga 269757 ?-? 2.916 1.573 3.48e+07 ga 506686 ?-? 2.940 1.640 6.01e+07 ga 1191231 ?-? 2.980 1.747 2.53e+07 ga 585760 ?-? 2.914 1.796 4.56e+06 ga 238725 ?-? 2.906 1.768 2.28e+07 ga 1046422 ?-? 2.751 1.856 3.95e+07 ga 509625 ?-? 2.750 1.721 3.54e+07 ga 412407 ?-? 2.629 1.779 7.87e+06 ga 112658 ?-? 2.624 1.563 6.55e+06 ga 204191 ?-? 2.751 1.962 6.58e+07 ga 786692 ?-? 2.946 1.950 4.33e+06 ga 172884 ?-? 2.910 1.946 1.31e+07 ga 248600 ?-? 2.995 2.016 4.13e+06 ga 128516 ?-? 2.906 2.028 1.22e+07 ga 169972 ?-? 2.498 2.359 4.33e+08 ga 5732940 ?-? 2.477 2.308 3.25e+08 ga 9389838 ?-? 2.348 2.213 1.78e+08 ga 2251718 ?-? 2.406 2.352 7.29e+08 ga 13127042 ?-? 2.348 2.061 7.75e+07 ga 2414899 ?-? 2.343 2.037 4.22e+07 ga 2315560 ?-? 2.410 2.030 6.81e+07 ga 1798480 ?-? 2.349 1.237 1.97e+08 ga 2588745 ?-? 0.909 2.514 2.67e+06 ga 177867 ?-? 0.900 2.483 4.12e+06 ga 245251 ?-? 0.874 2.503 2.43e+07 ga 421579 ?-? 0.876 2.360 1.40e+07 ga 360885 ?-? 0.906 2.281 1.51e+07 ga 1 ?-? 0.863 2.290 1.33e+07 ga 1 ?-? 2.500 2.060 3.49e+07 ga 1 ?-? 2.347 1.654 1.94e+07 ga 356582 ?-? 2.206 2.075 3.31e+08 ga 4712049 ?-? 1.965 1.717 1.71e+08 ga 2391525 ?-? 1.964 1.858 4.39e+08 ga 4089120 ?-? 2.014 1.738 1.38e+08 ga 1794740 ?-? 2.081 1.634 5.03e+08 ga 4765956 ?-? 1.948 1.645 9.15e+07 ga 1441373 ?-? 1.734 1.610 1.06e+09 ga 11139637 ?-? 1.742 1.483 1.16e+08 ga 2595691 ?-? 2.014 1.468 7.26e+07 ga 1245961 ?-? 2.015 1.569 8.12e+07 ga 1495151 ?-? 2.085 1.480 5.62e+07 ga 1050915 ?-? 2.084 1.421 6.03e+07 ga 1070832 ?-? 2.088 1.348 1.33e+07 ga 352902 ?-? 2.080 1.379 1.36e+07 ga 445418 ?-? 1.949 1.412 9.40e+07 ga 1238622 ?-? 1.948 1.372 2.75e+07 ga 888092 ?-? 1.844 1.434 1.01e+07 ga 266479 ?-? 1.773 1.337 4.80e+07 ga 1156099 ?-? 1.644 1.369 9.24e+07 ga 2746829 ?-? 1.638 1.423 2.67e+08 ga 3445943 ?-? 1.644 1.489 2.72e+08 ga 3264354 ?-? 1.637 1.224 1.14e+08 ga 2970046 ?-? 1.947 1.230 2.15e+07 ga 461227 ?-? 1.942 1.191 2.12e+07 ga 249758 ?-? 2.087 1.279 2.11e+07 ga 293424 ?-? 2.082 1.225 2.03e+07 ga 646025 ?-? 2.084 0.873 2.01e+07 ga 459045 ?-? 2.070 0.737 5.88e+06 ga 240287 ?-? 2.035 0.738 1.48e+06 ga 155877 ?-? 1.968 0.732 9.86e+06 ga 181902 ?-? 1.957 0.758 6.87e+06 ga 141061 ?-? 1.731 0.908 1.19e+08 ga 1875407 ?-? 1.732 0.863 1.49e+08 ga 3297724 ?-? 1.771 0.955 3.99e+07 ga 507053 ?-? 1.623 0.872 1.33e+08 ga 1560319 ?-? 1.608 0.911 4.16e+07 ga 1290776 ?-? 1.637 0.738 1.08e+08 ga 2374221 ?-? 1.558 0.758 1.24e+08 ga 2583098 ?-? 1.524 0.882 1.11e+08 ga 2369882 ?-? 1.556 1.334 1.32e+08 ga 3693067 ?-? 1.411 1.219 2.94e+08 ga 3765065 ?-? 1.318 0.964 1.14e+08 ga 1532571 ?-? 1.428 0.790 7.47e+07 ga 2342827 ?-? 1.224 0.738 3.36e+07 ga 1223378 ?-? 1.130 0.575 2.00e+07 ga 389637 ?-? 1.222 0.575 7.02e+07 ga 2252485 ?-? 1.380 0.574 4.13e+07 ga 825458 ?-? 1.637 0.577 7.95e+07 ga 1652026 ?-? 1.516 0.574 5.41e+07 ga 1212286 ?-? 1.135 0.739 1.87e+07 ga 499123 ?-? 1.362 0.868 1.47e+08 ga 3533919 ?-? 1.333 0.758 9.77e+07 ga 2471736 ?-? 1.421 0.735 6.32e+07 ga 1543243 ?-? 1.280 0.868 5.20e+07 ga 1725853 ?-? 0.758 -0.119 1.29e+08 ga 3645081 ?-? 1.335 -0.120 2.19e+07 ga 779844 ?-? 1.557 -0.120 9.27e+07 ga 1954532 ?-? 1.438 -0.120 4.65e+06 ga 169705 ?-? 1.770 -0.119 2.36e+07 ga 471095 ?-? 1.711 -0.120 7.52e+06 ga 224552 ?-? 1.668 -0.121 3.89e+06 ga 145168 ?-? 1.967 -0.122 9.44e+06 ga 207132 ?-? 3.586 -0.120 6.43e+07 ga 1925488 ?-? 4.335 -0.119 1.41e+07 ga 363966 ?-? 4.045 -0.119 5.51e+06 ga 115213 ?-? 3.966 -0.117 3.67e+06 ga 105398 ?-? -0.120 7.328 1.82e+07 ga 460830 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . 'not observed' 12.02 ppm . . . 4.67 . . 31278 1 2 . . H 1 H . 'not observed' 12.02 ppm . . . 4.67 . . 31278 1 stop_ save_