data_34749 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34749 _Entry.Title ; Domain 2 of zinc-loaded Caenorhabditis elegans MTL-1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-08-11 _Entry.Accession_date 2022-08-11 _Entry.Last_release_date 2022-10-26 _Entry.Original_release_date 2022-10-26 _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 O. Leszczyszyn O. I. . . 34749 2 S. Sturzenbaum S. R. . . 34749 3 C. Blindauer C. A. . . 34749 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'METAL BINDING PROTEIN' . 34749 'STRUCTURE FROM CYANA 2.1 Metallothionein Zinc C. elegans' . 34749 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34749 spectral_peak_list 1 34749 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 44 34749 '15N chemical shifts' 44 34749 '1H chemical shifts' 233 34749 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 . . 2024-01-11 . original BMRB . 34749 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8AQ9 'BMRB Entry Tracking System' 34749 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34749 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Metallothionein-mediated metal trafficking in the nematode C. elegans: dissection of structural and functional differentiation ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _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 . _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. Essig Y. J. . . 34749 1 2 O. Leszczyszyn O. I. . . 34749 1 3 N. Almutairi N. . . . 34749 1 4 A. Harrison-Smith A. . . . 34749 1 5 A. Blease A. . . . 34749 1 6 S. Zeitoun-Ghandour S. . . . 34749 1 7 S. Webb S. M. . . 34749 1 8 C. Blindauer C. A. . . 34749 1 9 S. Sturzenbaum S. R. . . 34749 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34749 _Assembly.ID 1 _Assembly.Name Metallothionein-1 _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 34749 1 2 unit_2 2 $entity_ZN B A no . . . . . . 34749 1 3 unit_3 2 $entity_ZN C A no . . . . . . 34749 1 4 unit_4 2 $entity_ZN D A no . . . . . . 34749 1 5 unit_5 2 $entity_ZN E A no . . . . . . 34749 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 1 . 1 CYS 43 43 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 34749 1 2 coordination single . 1 . 1 CYS 47 47 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . . . 34749 1 3 coordination single . 1 . 1 CYS 52 52 SG . 4 . 2 ZN 1 1 ZN . . . . . . . . . . . . 34749 1 4 coordination single . 1 . 1 HIS 53 53 ND1 . 5 . 2 ZN 1 1 ZN . . . . . . . . . . . . 34749 1 5 coordination single . 1 . 1 CYS 54 54 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . . . 34749 1 6 coordination single . 1 . 1 CYS 60 60 SG . 5 . 2 ZN 1 1 ZN . . . . . . . . . . . . 34749 1 7 coordination single . 1 . 1 HIS 65 65 ND1 . 5 . 2 ZN 1 1 ZN . . . . . . . . . . . . 34749 1 8 coordination single . 1 . 1 HIS 67 67 NE2 . 5 . 2 ZN 1 1 ZN . . . . . . . . . . . . 34749 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34749 _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 ; ACKCDCKNKQCKCGDKCECS GDKCCEKYCCEEASEKKCCP AGCKGDCKCANCHCAEQKQC GDKTHQHQGTAAAH ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 74 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7976.208 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID MT-1 common 34749 1 MT-I common 34749 1 Metallothionein-I common 34749 1 stop_ 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 . ALA . 34749 1 2 . CYS . 34749 1 3 . LYS . 34749 1 4 . CYS . 34749 1 5 . ASP . 34749 1 6 . CYS . 34749 1 7 . LYS . 34749 1 8 . ASN . 34749 1 9 . LYS . 34749 1 10 . GLN . 34749 1 11 . CYS . 34749 1 12 . LYS . 34749 1 13 . CYS . 34749 1 14 . GLY . 34749 1 15 . ASP . 34749 1 16 . LYS . 34749 1 17 . CYS . 34749 1 18 . GLU . 34749 1 19 . CYS . 34749 1 20 . SER . 34749 1 21 . GLY . 34749 1 22 . ASP . 34749 1 23 . LYS . 34749 1 24 . CYS . 34749 1 25 . CYS . 34749 1 26 . GLU . 34749 1 27 . LYS . 34749 1 28 . TYR . 34749 1 29 . CYS . 34749 1 30 . CYS . 34749 1 31 . GLU . 34749 1 32 . GLU . 34749 1 33 . ALA . 34749 1 34 . SER . 34749 1 35 . GLU . 34749 1 36 . LYS . 34749 1 37 . LYS . 34749 1 38 . CYS . 34749 1 39 . CYS . 34749 1 40 . PRO . 34749 1 41 . ALA . 34749 1 42 . GLY . 34749 1 43 . CYS . 34749 1 44 . LYS . 34749 1 45 . GLY . 34749 1 46 . ASP . 34749 1 47 . CYS . 34749 1 48 . LYS . 34749 1 49 . CYS . 34749 1 50 . ALA . 34749 1 51 . ASN . 34749 1 52 . CYS . 34749 1 53 . HIS . 34749 1 54 . CYS . 34749 1 55 . ALA . 34749 1 56 . GLU . 34749 1 57 . GLN . 34749 1 58 . LYS . 34749 1 59 . GLN . 34749 1 60 . CYS . 34749 1 61 . GLY . 34749 1 62 . ASP . 34749 1 63 . LYS . 34749 1 64 . THR . 34749 1 65 . HIS . 34749 1 66 . GLN . 34749 1 67 . HIS . 34749 1 68 . GLN . 34749 1 69 . GLY . 34749 1 70 . THR . 34749 1 71 . ALA . 34749 1 72 . ALA . 34749 1 73 . ALA . 34749 1 74 . HIS . 34749 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 . ALA 1 1 34749 1 . CYS 2 2 34749 1 . LYS 3 3 34749 1 . CYS 4 4 34749 1 . ASP 5 5 34749 1 . CYS 6 6 34749 1 . LYS 7 7 34749 1 . ASN 8 8 34749 1 . LYS 9 9 34749 1 . GLN 10 10 34749 1 . CYS 11 11 34749 1 . LYS 12 12 34749 1 . CYS 13 13 34749 1 . GLY 14 14 34749 1 . ASP 15 15 34749 1 . LYS 16 16 34749 1 . CYS 17 17 34749 1 . GLU 18 18 34749 1 . CYS 19 19 34749 1 . SER 20 20 34749 1 . GLY 21 21 34749 1 . ASP 22 22 34749 1 . LYS 23 23 34749 1 . CYS 24 24 34749 1 . CYS 25 25 34749 1 . GLU 26 26 34749 1 . LYS 27 27 34749 1 . TYR 28 28 34749 1 . CYS 29 29 34749 1 . CYS 30 30 34749 1 . GLU 31 31 34749 1 . GLU 32 32 34749 1 . ALA 33 33 34749 1 . SER 34 34 34749 1 . GLU 35 35 34749 1 . LYS 36 36 34749 1 . LYS 37 37 34749 1 . CYS 38 38 34749 1 . CYS 39 39 34749 1 . PRO 40 40 34749 1 . ALA 41 41 34749 1 . GLY 42 42 34749 1 . CYS 43 43 34749 1 . LYS 44 44 34749 1 . GLY 45 45 34749 1 . ASP 46 46 34749 1 . CYS 47 47 34749 1 . LYS 48 48 34749 1 . CYS 49 49 34749 1 . ALA 50 50 34749 1 . ASN 51 51 34749 1 . CYS 52 52 34749 1 . HIS 53 53 34749 1 . CYS 54 54 34749 1 . ALA 55 55 34749 1 . GLU 56 56 34749 1 . GLN 57 57 34749 1 . LYS 58 58 34749 1 . GLN 59 59 34749 1 . CYS 60 60 34749 1 . GLY 61 61 34749 1 . ASP 62 62 34749 1 . LYS 63 63 34749 1 . THR 64 64 34749 1 . HIS 65 65 34749 1 . GLN 66 66 34749 1 . HIS 67 67 34749 1 . GLN 68 68 34749 1 . GLY 69 69 34749 1 . THR 70 70 34749 1 . ALA 71 71 34749 1 . ALA 72 72 34749 1 . ALA 73 73 34749 1 . HIS 74 74 34749 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 34749 _Entity.ID 2 _Entity.BMRB_code ZN _Entity.Name entity_ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 65.409 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'ZINC ION' BMRB 34749 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 34749 2 ZN 'Three letter code' 34749 2 stop_ 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 1 ZN $chem_comp_ZN 34749 2 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 34749 _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 . 6239 organism . 'Caenorhabditis elegans' 'C. elegans' . . Eukaryota Metazoa Caenorhabditis elegans . . . . . . . . . . . 'mtl-1, met-1, K11G9.6' . 34749 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 34749 _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 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli 'Rosetta TM2 (DE3)pLysS' . . . . . . . . . 34749 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 34749 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _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 . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _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 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _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 . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Zn/q+2 InChI InChI 1.03 34749 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 34749 ZN [Zn++] SMILES CACTVS 3.341 34749 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 34749 ZN [Zn+2] SMILES ACDLabs 10.04 34749 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 34749 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34749 ZN 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 zinc 'SYSTEMATIC NAME' ACDLabs 10.04 34749 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34749 ZN 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 ZN ZN ZN ZN . ZN . . N 2 . . . 0 N N . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 34749 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34749 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM Zn7MTL-1, 20 mM ammonium hydrogen carbonate, 20 mM nat sodium chloride, 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 Zn7MTL-1 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 34749 1 2 'ammonium hydrogen carbonate' 'natural abundance' . . . . . . 20 . . mM . . . . 34749 1 3 'sodium chloride' nat . . . . . . 20 . . mM . . . . 34749 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34749 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM [U-13C; U-15N] Zn7MTL-1, 25 mM ammonium hydrogen carbonate, 25 mM sodium chloride, 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 Zn7MTL-1 '[U-13C; U-15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 34749 2 2 'ammonium hydrogen carbonate' 'natural abundance' . . . . . . 25 . . mM . . . . 34749 2 3 'sodium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 34749 2 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 34749 _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' 40 . mM 34749 1 pH 7.3 . pH* 34749 1 pressure 1 . bar 34749 1 temperature 303 . K 34749 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34749 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version 2.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34749 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 34749 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34749 _Software.ID 2 _Software.Type . _Software.Name Sparky _Software.Version 3.114 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 34749 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34749 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34749 _Software.ID 3 _Software.Type . _Software.Name CYANA _Software.Version 2.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34749 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34749 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 34749 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _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 34749 _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 . 700 . . . 34749 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 34749 _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 NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34749 1 2 '2D TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34749 1 3 '3D 1H-15N NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34749 1 4 '3D 1H-15N TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34749 1 5 '3D HNHA' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34749 1 6 '3D HNCA' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34749 1 7 '3D HN(CO)CA' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34749 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 34749 _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 C 13 TMS 'methyl carbons' . . . . ppm 0 external indirect 0.25145004 . . . . . 34749 1 H 1 water protons . . . . ppm 4.7065 internal direct 1 . . . . . 34749 1 N 15 'ammonium hydroxide' nitrogen . . . . ppm 0.000 external indirect 0.101329118 . . . . . 34749 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 34749 _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 NOESY' . . . 34749 1 2 '2D TOCSY' . . . 34749 1 3 '3D 1H-15N NOESY' . . . 34749 1 4 '3D 1H-15N TOCSY' . . . 34749 1 5 '3D HNHA' . . . 34749 1 6 '3D HNCA' . . . 34749 1 7 '3D HN(CO)CA' . . . 34749 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 26 26 GLU H H 1 8.478 0.004 . 1 . . . . A 26 GLU H . 34749 1 2 . 1 . 1 26 26 GLU HA H 1 4.176 0.003 . 1 . . . . A 26 GLU HA . 34749 1 3 . 1 . 1 26 26 GLU HB2 H 1 1.877 0.006 . 2 . . . . A 26 GLU HB2 . 34749 1 4 . 1 . 1 26 26 GLU HB3 H 1 1.877 0.006 . 2 . . . . A 26 GLU HB3 . 34749 1 5 . 1 . 1 26 26 GLU HG2 H 1 2.229 0.001 . 2 . . . . A 26 GLU HG2 . 34749 1 6 . 1 . 1 26 26 GLU HG3 H 1 2.229 0.001 . 2 . . . . A 26 GLU HG3 . 34749 1 7 . 1 . 1 26 26 GLU CA C 13 54.353 0.062 . 1 . . . . A 26 GLU CA . 34749 1 8 . 1 . 1 26 26 GLU N N 15 121.931 0.192 . 1 . . . . A 26 GLU N . 34749 1 9 . 1 . 1 27 27 LYS H H 1 8.063 0.002 . 1 . . . . A 27 LYS H . 34749 1 10 . 1 . 1 27 27 LYS HA H 1 4.969 0.008 . 1 . . . . A 27 LYS HA . 34749 1 11 . 1 . 1 27 27 LYS HB2 H 1 1.799 0.007 . 2 . . . . A 27 LYS HB2 . 34749 1 12 . 1 . 1 27 27 LYS HB3 H 1 1.435 0.003 . 2 . . . . A 27 LYS HB3 . 34749 1 13 . 1 . 1 27 27 LYS HG2 H 1 1.035 0.006 . 2 . . . . A 27 LYS HG2 . 34749 1 14 . 1 . 1 27 27 LYS HG3 H 1 1.035 0.006 . 2 . . . . A 27 LYS HG3 . 34749 1 15 . 1 . 1 27 27 LYS HD2 H 1 1.56 0.003 . 2 . . . . A 27 LYS HD2 . 34749 1 16 . 1 . 1 27 27 LYS HD3 H 1 1.56 0.003 . 2 . . . . A 27 LYS HD3 . 34749 1 17 . 1 . 1 27 27 LYS HE2 H 1 2.961 0.003 . 2 . . . . A 27 LYS HE2 . 34749 1 18 . 1 . 1 27 27 LYS HE3 H 1 2.961 0.003 . 2 . . . . A 27 LYS HE3 . 34749 1 19 . 1 . 1 27 27 LYS CA C 13 52.819 0.046 . 1 . . . . A 27 LYS CA . 34749 1 20 . 1 . 1 27 27 LYS N N 15 121.856 0.07 . 1 . . . . A 27 LYS N . 34749 1 21 . 1 . 1 28 28 TYR H H 1 8.563 0.026 . 1 . . . . A 28 TYR H . 34749 1 22 . 1 . 1 28 28 TYR HA H 1 4.598 0.005 . 1 . . . . A 28 TYR HA . 34749 1 23 . 1 . 1 28 28 TYR HB2 H 1 2.626 0.004 . 2 . . . . A 28 TYR HB2 . 34749 1 24 . 1 . 1 28 28 TYR HB3 H 1 3.122 0.01 . 2 . . . . A 28 TYR HB3 . 34749 1 25 . 1 . 1 28 28 TYR HD1 H 1 6.848 0.002 . 3 . . . . A 28 TYR HD1 . 34749 1 26 . 1 . 1 28 28 TYR HD2 H 1 6.848 0.002 . 3 . . . . A 28 TYR HD2 . 34749 1 27 . 1 . 1 28 28 TYR HE1 H 1 6.701 0.002 . 3 . . . . A 28 TYR HE1 . 34749 1 28 . 1 . 1 28 28 TYR HE2 H 1 6.701 0.002 . 3 . . . . A 28 TYR HE2 . 34749 1 29 . 1 . 1 28 28 TYR CA C 13 55.302 0.056 . 1 . . . . A 28 TYR CA . 34749 1 30 . 1 . 1 28 28 TYR N N 15 119.006 0.077 . 1 . . . . A 28 TYR N . 34749 1 31 . 1 . 1 29 29 CYS H H 1 7.656 0.002 . 1 . . . . A 29 CYS H . 34749 1 32 . 1 . 1 29 29 CYS HA H 1 4.101 0.003 . 1 . . . . A 29 CYS HA . 34749 1 33 . 1 . 1 29 29 CYS HB2 H 1 2.846 0.006 . 2 . . . . A 29 CYS HB2 . 34749 1 34 . 1 . 1 29 29 CYS HB3 H 1 3.251 0.001 . 2 . . . . A 29 CYS HB3 . 34749 1 35 . 1 . 1 29 29 CYS CA C 13 56.143 0.009 . 1 . . . . A 29 CYS CA . 34749 1 36 . 1 . 1 29 29 CYS N N 15 116.444 0.083 . 1 . . . . A 29 CYS N . 34749 1 37 . 1 . 1 30 30 CYS H H 1 7.351 0.003 . 1 . . . . A 30 CYS H . 34749 1 38 . 1 . 1 30 30 CYS HA H 1 4.525 0.015 . 1 . . . . A 30 CYS HA . 34749 1 39 . 1 . 1 30 30 CYS HB2 H 1 3.104 0.004 . 2 . . . . A 30 CYS HB2 . 34749 1 40 . 1 . 1 30 30 CYS HB3 H 1 2.924 0.008 . 2 . . . . A 30 CYS HB3 . 34749 1 41 . 1 . 1 30 30 CYS CA C 13 54.778 0.004 . 1 . . . . A 30 CYS CA . 34749 1 42 . 1 . 1 30 30 CYS N N 15 113.008 0.203 . 1 . . . . A 30 CYS N . 34749 1 43 . 1 . 1 31 31 GLU H H 1 9.073 0.004 . 1 . . . . A 31 GLU H . 34749 1 44 . 1 . 1 31 31 GLU HA H 1 4.421 0.007 . 1 . . . . A 31 GLU HA . 34749 1 45 . 1 . 1 31 31 GLU HB2 H 1 1.957 0.004 . 2 . . . . A 31 GLU HB2 . 34749 1 46 . 1 . 1 31 31 GLU HB3 H 1 1.733 0.005 . 2 . . . . A 31 GLU HB3 . 34749 1 47 . 1 . 1 31 31 GLU HG2 H 1 2.179 0.009 . 2 . . . . A 31 GLU HG2 . 34749 1 48 . 1 . 1 31 31 GLU HG3 H 1 2.179 0.009 . 2 . . . . A 31 GLU HG3 . 34749 1 49 . 1 . 1 31 31 GLU CA C 13 56.968 0.023 . 1 . . . . A 31 GLU CA . 34749 1 50 . 1 . 1 31 31 GLU N N 15 120.288 0.077 . 1 . . . . A 31 GLU N . 34749 1 51 . 1 . 1 32 32 GLU H H 1 8.768 0.003 . 1 . . . . A 32 GLU H . 34749 1 52 . 1 . 1 32 32 GLU HA H 1 4.034 0.005 . 1 . . . . A 32 GLU HA . 34749 1 53 . 1 . 1 32 32 GLU HB2 H 1 2.168 0.008 . 2 . . . . A 32 GLU HB2 . 34749 1 54 . 1 . 1 32 32 GLU HB3 H 1 1.984 0.004 . 2 . . . . A 32 GLU HB3 . 34749 1 55 . 1 . 1 32 32 GLU HG2 H 1 2.398 0.001 . 2 . . . . A 32 GLU HG2 . 34749 1 56 . 1 . 1 32 32 GLU HG3 H 1 2.347 0.009 . 2 . . . . A 32 GLU HG3 . 34749 1 57 . 1 . 1 32 32 GLU CA C 13 58.121 0.007 . 1 . . . . A 32 GLU CA . 34749 1 58 . 1 . 1 32 32 GLU N N 15 123.008 0.107 . 1 . . . . A 32 GLU N . 34749 1 59 . 1 . 1 33 33 ALA H H 1 8.974 0.003 . 1 . . . . A 33 ALA H . 34749 1 60 . 1 . 1 33 33 ALA HA H 1 4.786 0.007 . 1 . . . . A 33 ALA HA . 34749 1 61 . 1 . 1 33 33 ALA HB1 H 1 1.833 0.003 . 1 . . . . A 33 ALA HB1 . 34749 1 62 . 1 . 1 33 33 ALA HB2 H 1 1.833 0.003 . 1 . . . . A 33 ALA HB2 . 34749 1 63 . 1 . 1 33 33 ALA HB3 H 1 1.833 0.003 . 1 . . . . A 33 ALA HB3 . 34749 1 64 . 1 . 1 33 33 ALA CA C 13 54.355 0.007 . 1 . . . . A 33 ALA CA . 34749 1 65 . 1 . 1 33 33 ALA N N 15 126.499 0.078 . 1 . . . . A 33 ALA N . 34749 1 66 . 1 . 1 34 34 SER H H 1 7.393 0.004 . 1 . . . . A 34 SER H . 34749 1 67 . 1 . 1 34 34 SER HA H 1 2.204 0.003 . 1 . . . . A 34 SER HA . 34749 1 68 . 1 . 1 34 34 SER HB2 H 1 3.826 0.004 . 2 . . . . A 34 SER HB2 . 34749 1 69 . 1 . 1 34 34 SER HB3 H 1 3.508 0.004 . 2 . . . . A 34 SER HB3 . 34749 1 70 . 1 . 1 34 34 SER CA C 13 58.263 0.012 . 1 . . . . A 34 SER CA . 34749 1 71 . 1 . 1 34 34 SER N N 15 113.691 0.126 . 1 . . . . A 34 SER N . 34749 1 72 . 1 . 1 35 35 GLU H H 1 7.208 0.003 . 1 . . . . A 35 GLU H . 34749 1 73 . 1 . 1 35 35 GLU HA H 1 4.354 0.009 . 1 . . . . A 35 GLU HA . 34749 1 74 . 1 . 1 35 35 GLU HB2 H 1 2.023 0.013 . 2 . . . . A 35 GLU HB2 . 34749 1 75 . 1 . 1 35 35 GLU HB3 H 1 2.023 0.013 . 2 . . . . A 35 GLU HB3 . 34749 1 76 . 1 . 1 35 35 GLU HG2 H 1 2.23 0.01 . 2 . . . . A 35 GLU HG2 . 34749 1 77 . 1 . 1 35 35 GLU HG3 H 1 2.23 0.01 . 2 . . . . A 35 GLU HG3 . 34749 1 78 . 1 . 1 35 35 GLU CA C 13 55.653 0.028 . 1 . . . . A 35 GLU CA . 34749 1 79 . 1 . 1 35 35 GLU N N 15 121.34 0.092 . 1 . . . . A 35 GLU N . 34749 1 80 . 1 . 1 36 36 LYS H H 1 8.895 0.002 . 1 . . . . A 36 LYS H . 34749 1 81 . 1 . 1 36 36 LYS HA H 1 4.118 0.004 . 1 . . . . A 36 LYS HA . 34749 1 82 . 1 . 1 36 36 LYS HB2 H 1 2.014 0 . 2 . . . . A 36 LYS HB2 . 34749 1 83 . 1 . 1 36 36 LYS HB3 H 1 1.773 0 . 2 . . . . A 36 LYS HB3 . 34749 1 84 . 1 . 1 36 36 LYS HG2 H 1 1.414 0.011 . 2 . . . . A 36 LYS HG2 . 34749 1 85 . 1 . 1 36 36 LYS HG3 H 1 1.414 0.011 . 2 . . . . A 36 LYS HG3 . 34749 1 86 . 1 . 1 36 36 LYS HD2 H 1 1.58 0.004 . 2 . . . . A 36 LYS HD2 . 34749 1 87 . 1 . 1 36 36 LYS HD3 H 1 1.58 0.004 . 2 . . . . A 36 LYS HD3 . 34749 1 88 . 1 . 1 36 36 LYS CA C 13 54.772 0.034 . 1 . . . . A 36 LYS CA . 34749 1 89 . 1 . 1 36 36 LYS N N 15 117.096 0.309 . 1 . . . . A 36 LYS N . 34749 1 90 . 1 . 1 37 37 LYS H H 1 8.78 0.003 . 1 . . . . A 37 LYS H . 34749 1 91 . 1 . 1 37 37 LYS HA H 1 4.218 0.003 . 1 . . . . A 37 LYS HA . 34749 1 92 . 1 . 1 37 37 LYS HB2 H 1 2.13 0.009 . 2 . . . . A 37 LYS HB2 . 34749 1 93 . 1 . 1 37 37 LYS HB3 H 1 1.988 0.006 . 2 . . . . A 37 LYS HB3 . 34749 1 94 . 1 . 1 37 37 LYS HG2 H 1 1.362 0 . 2 . . . . A 37 LYS HG2 . 34749 1 95 . 1 . 1 37 37 LYS HG3 H 1 1.362 0 . 2 . . . . A 37 LYS HG3 . 34749 1 96 . 1 . 1 37 37 LYS HD2 H 1 1.175 0 . 2 . . . . A 37 LYS HD2 . 34749 1 97 . 1 . 1 37 37 LYS HD3 H 1 1.175 0 . 2 . . . . A 37 LYS HD3 . 34749 1 98 . 1 . 1 37 37 LYS CA C 13 53.761 0.001 . 1 . . . . A 37 LYS CA . 34749 1 99 . 1 . 1 37 37 LYS N N 15 114.745 0.126 . 1 . . . . A 37 LYS N . 34749 1 100 . 1 . 1 38 38 CYS H H 1 7.415 0.004 . 1 . . . . A 38 CYS H . 34749 1 101 . 1 . 1 38 38 CYS HA H 1 4.313 0.027 . 1 . . . . A 38 CYS HA . 34749 1 102 . 1 . 1 38 38 CYS HB2 H 1 2.932 0.007 . 2 . . . . A 38 CYS HB2 . 34749 1 103 . 1 . 1 38 38 CYS HB3 H 1 2.772 0.002 . 2 . . . . A 38 CYS HB3 . 34749 1 104 . 1 . 1 38 38 CYS CA C 13 55.741 0.034 . 1 . . . . A 38 CYS CA . 34749 1 105 . 1 . 1 38 38 CYS N N 15 115.96 0.174 . 1 . . . . A 38 CYS N . 34749 1 106 . 1 . 1 39 39 CYS H H 1 7.144 0.001 . 1 . . . . A 39 CYS H . 34749 1 107 . 1 . 1 39 39 CYS HA H 1 4.959 0.002 . 1 . . . . A 39 CYS HA . 34749 1 108 . 1 . 1 39 39 CYS HB2 H 1 3.239 0.004 . 2 . . . . A 39 CYS HB2 . 34749 1 109 . 1 . 1 39 39 CYS HB3 H 1 2.949 0.007 . 2 . . . . A 39 CYS HB3 . 34749 1 110 . 1 . 1 39 39 CYS CA C 13 53.974 0 . 1 . . . . A 39 CYS CA . 34749 1 111 . 1 . 1 39 39 CYS N N 15 119.791 0.19 . 1 . . . . A 39 CYS N . 34749 1 112 . 1 . 1 40 40 PRO HA H 1 4.49 0.002 . 1 . . . . A 40 PRO HA . 34749 1 113 . 1 . 1 40 40 PRO HB2 H 1 2.232 0.003 . 2 . . . . A 40 PRO HB2 . 34749 1 114 . 1 . 1 40 40 PRO HB3 H 1 2.232 0.003 . 2 . . . . A 40 PRO HB3 . 34749 1 115 . 1 . 1 40 40 PRO HG2 H 1 1.992 0.003 . 2 . . . . A 40 PRO HG2 . 34749 1 116 . 1 . 1 40 40 PRO HG3 H 1 1.9 0.003 . 2 . . . . A 40 PRO HG3 . 34749 1 117 . 1 . 1 40 40 PRO HD2 H 1 3.777 0.011 . 2 . . . . A 40 PRO HD2 . 34749 1 118 . 1 . 1 40 40 PRO HD3 H 1 3.654 0.008 . 2 . . . . A 40 PRO HD3 . 34749 1 119 . 1 . 1 40 40 PRO CA C 13 60.154 0.017 . 1 . . . . A 40 PRO CA . 34749 1 120 . 1 . 1 41 41 ALA H H 1 8.187 0.003 . 1 . . . . A 41 ALA H . 34749 1 121 . 1 . 1 41 41 ALA HA H 1 3.332 0.003 . 1 . . . . A 41 ALA HA . 34749 1 122 . 1 . 1 41 41 ALA HB1 H 1 1.014 0.002 . 1 . . . . A 41 ALA HB1 . 34749 1 123 . 1 . 1 41 41 ALA HB2 H 1 1.014 0.002 . 1 . . . . A 41 ALA HB2 . 34749 1 124 . 1 . 1 41 41 ALA HB3 H 1 1.014 0.002 . 1 . . . . A 41 ALA HB3 . 34749 1 125 . 1 . 1 41 41 ALA CA C 13 51.074 0.016 . 1 . . . . A 41 ALA CA . 34749 1 126 . 1 . 1 41 41 ALA N N 15 122.735 0.145 . 1 . . . . A 41 ALA N . 34749 1 127 . 1 . 1 42 42 GLY H H 1 9.267 0.002 . 1 . . . . A 42 GLY H . 34749 1 128 . 1 . 1 42 42 GLY HA2 H 1 4.08 0.01 . 2 . . . . A 42 GLY HA2 . 34749 1 129 . 1 . 1 42 42 GLY HA3 H 1 3.273 0.022 . 2 . . . . A 42 GLY HA3 . 34749 1 130 . 1 . 1 42 42 GLY CA C 13 42.388 0.022 . 1 . . . . A 42 GLY CA . 34749 1 131 . 1 . 1 42 42 GLY N N 15 112.762 0.163 . 1 . . . . A 42 GLY N . 34749 1 132 . 1 . 1 43 43 CYS H H 1 7.458 0.003 . 1 . . . . A 43 CYS H . 34749 1 133 . 1 . 1 43 43 CYS HA H 1 3.917 0.006 . 1 . . . . A 43 CYS HA . 34749 1 134 . 1 . 1 43 43 CYS HB2 H 1 3.256 0.004 . 2 . . . . A 43 CYS HB2 . 34749 1 135 . 1 . 1 43 43 CYS HB3 H 1 2.828 0.008 . 2 . . . . A 43 CYS HB3 . 34749 1 136 . 1 . 1 43 43 CYS CA C 13 59.34 0.009 . 1 . . . . A 43 CYS CA . 34749 1 137 . 1 . 1 43 43 CYS N N 15 122.572 0.144 . 1 . . . . A 43 CYS N . 34749 1 138 . 1 . 1 44 44 LYS H H 1 8.696 0.016 . 1 . . . . A 44 LYS H . 34749 1 139 . 1 . 1 44 44 LYS HA H 1 4.199 0.02 . 1 . . . . A 44 LYS HA . 34749 1 140 . 1 . 1 44 44 LYS HB2 H 1 1.873 0.011 . 2 . . . . A 44 LYS HB2 . 34749 1 141 . 1 . 1 44 44 LYS HB3 H 1 1.661 0.022 . 2 . . . . A 44 LYS HB3 . 34749 1 142 . 1 . 1 44 44 LYS HG2 H 1 1.543 0.125 . 2 . . . . A 44 LYS HG2 . 34749 1 143 . 1 . 1 44 44 LYS HG3 H 1 1.543 0.125 . 2 . . . . A 44 LYS HG3 . 34749 1 144 . 1 . 1 44 44 LYS HD2 H 1 1.542 0 . 2 . . . . A 44 LYS HD2 . 34749 1 145 . 1 . 1 44 44 LYS HD3 H 1 1.542 0 . 2 . . . . A 44 LYS HD3 . 34749 1 146 . 1 . 1 44 44 LYS CA C 13 54.112 0.002 . 1 . . . . A 44 LYS CA . 34749 1 147 . 1 . 1 44 44 LYS N N 15 127.691 0.156 . 1 . . . . A 44 LYS N . 34749 1 148 . 1 . 1 45 45 GLY H H 1 9.364 0.003 . 1 . . . . A 45 GLY H . 34749 1 149 . 1 . 1 45 45 GLY HA2 H 1 4.235 0.008 . 2 . . . . A 45 GLY HA2 . 34749 1 150 . 1 . 1 45 45 GLY HA3 H 1 3.816 0.006 . 2 . . . . A 45 GLY HA3 . 34749 1 151 . 1 . 1 45 45 GLY CA C 13 44.191 0.005 . 1 . . . . A 45 GLY CA . 34749 1 152 . 1 . 1 45 45 GLY N N 15 110.024 0.229 . 1 . . . . A 45 GLY N . 34749 1 153 . 1 . 1 46 46 ASP H H 1 8.375 0.002 . 1 . . . . A 46 ASP H . 34749 1 154 . 1 . 1 46 46 ASP HA H 1 4.947 0.005 . 1 . . . . A 46 ASP HA . 34749 1 155 . 1 . 1 46 46 ASP HB2 H 1 2.73 0.004 . 2 . . . . A 46 ASP HB2 . 34749 1 156 . 1 . 1 46 46 ASP HB3 H 1 2.511 0.005 . 2 . . . . A 46 ASP HB3 . 34749 1 157 . 1 . 1 46 46 ASP CA C 13 50.423 0.032 . 1 . . . . A 46 ASP CA . 34749 1 158 . 1 . 1 46 46 ASP N N 15 120.626 0.078 . 1 . . . . A 46 ASP N . 34749 1 159 . 1 . 1 47 47 CYS H H 1 7.966 0.003 . 1 . . . . A 47 CYS H . 34749 1 160 . 1 . 1 47 47 CYS HA H 1 4.122 0.01 . 1 . . . . A 47 CYS HA . 34749 1 161 . 1 . 1 47 47 CYS HB2 H 1 3.203 0.001 . 2 . . . . A 47 CYS HB2 . 34749 1 162 . 1 . 1 47 47 CYS HB3 H 1 2.782 0.015 . 2 . . . . A 47 CYS HB3 . 34749 1 163 . 1 . 1 47 47 CYS CA C 13 54.163 0.049 . 1 . . . . A 47 CYS CA . 34749 1 164 . 1 . 1 47 47 CYS N N 15 119.171 0.083 . 1 . . . . A 47 CYS N . 34749 1 165 . 1 . 1 48 48 LYS H H 1 8.147 0.003 . 1 . . . . A 48 LYS H . 34749 1 166 . 1 . 1 48 48 LYS HA H 1 4.031 0.003 . 1 . . . . A 48 LYS HA . 34749 1 167 . 1 . 1 48 48 LYS HB2 H 1 1.895 0 . 2 . . . . A 48 LYS HB2 . 34749 1 168 . 1 . 1 48 48 LYS HB3 H 1 1.851 0 . 2 . . . . A 48 LYS HB3 . 34749 1 169 . 1 . 1 48 48 LYS HG2 H 1 1.343 0.004 . 2 . . . . A 48 LYS HG2 . 34749 1 170 . 1 . 1 48 48 LYS HG3 H 1 1.343 0.004 . 2 . . . . A 48 LYS HG3 . 34749 1 171 . 1 . 1 48 48 LYS HE2 H 1 2.759 0.008 . 2 . . . . A 48 LYS HE2 . 34749 1 172 . 1 . 1 48 48 LYS HE3 H 1 2.759 0.008 . 2 . . . . A 48 LYS HE3 . 34749 1 173 . 1 . 1 48 48 LYS CA C 13 55.273 0.04 . 1 . . . . A 48 LYS CA . 34749 1 174 . 1 . 1 48 48 LYS N N 15 122.511 0.176 . 1 . . . . A 48 LYS N . 34749 1 175 . 1 . 1 49 49 CYS H H 1 7.318 0.004 . 1 . . . . A 49 CYS H . 34749 1 176 . 1 . 1 49 49 CYS HA H 1 4.027 0 . 1 . . . . A 49 CYS HA . 34749 1 177 . 1 . 1 49 49 CYS HB2 H 1 3.321 0.012 . 2 . . . . A 49 CYS HB2 . 34749 1 178 . 1 . 1 49 49 CYS HB3 H 1 3.321 0.012 . 2 . . . . A 49 CYS HB3 . 34749 1 179 . 1 . 1 49 49 CYS CA C 13 58.271 0.012 . 1 . . . . A 49 CYS CA . 34749 1 180 . 1 . 1 49 49 CYS N N 15 119.958 0.229 . 1 . . . . A 49 CYS N . 34749 1 181 . 1 . 1 50 50 ALA H H 1 9.133 0.002 . 1 . . . . A 50 ALA H . 34749 1 182 . 1 . 1 50 50 ALA HA H 1 4.249 0.002 . 1 . . . . A 50 ALA HA . 34749 1 183 . 1 . 1 50 50 ALA HB1 H 1 1.523 0.005 . 1 . . . . A 50 ALA HB1 . 34749 1 184 . 1 . 1 50 50 ALA HB2 H 1 1.523 0.005 . 1 . . . . A 50 ALA HB2 . 34749 1 185 . 1 . 1 50 50 ALA HB3 H 1 1.523 0.005 . 1 . . . . A 50 ALA HB3 . 34749 1 186 . 1 . 1 50 50 ALA CA C 13 52.566 0.023 . 1 . . . . A 50 ALA CA . 34749 1 187 . 1 . 1 50 50 ALA N N 15 131.9 0.117 . 1 . . . . A 50 ALA N . 34749 1 188 . 1 . 1 51 51 ASN H H 1 9.005 0.004 . 1 . . . . A 51 ASN H . 34749 1 189 . 1 . 1 51 51 ASN HA H 1 4.775 0.011 . 1 . . . . A 51 ASN HA . 34749 1 190 . 1 . 1 51 51 ASN HB2 H 1 2.784 0.005 . 2 . . . . A 51 ASN HB2 . 34749 1 191 . 1 . 1 51 51 ASN HB3 H 1 2.551 0.004 . 2 . . . . A 51 ASN HB3 . 34749 1 192 . 1 . 1 51 51 ASN HD21 H 1 7.57 0.001 . 2 . . . . A 51 ASN HD21 . 34749 1 193 . 1 . 1 51 51 ASN HD22 H 1 7.049 0.006 . 2 . . . . A 51 ASN HD22 . 34749 1 194 . 1 . 1 51 51 ASN CA C 13 53.787 0.064 . 1 . . . . A 51 ASN CA . 34749 1 195 . 1 . 1 51 51 ASN N N 15 117.098 0.303 . 1 . . . . A 51 ASN N . 34749 1 196 . 1 . 1 51 51 ASN ND2 N 15 113.627 0.154 . 1 . . . . A 51 ASN ND2 . 34749 1 197 . 1 . 1 52 52 CYS H H 1 8.787 0.003 . 1 . . . . A 52 CYS H . 34749 1 198 . 1 . 1 52 52 CYS HA H 1 4.402 0.005 . 1 . . . . A 52 CYS HA . 34749 1 199 . 1 . 1 52 52 CYS HB2 H 1 3.543 0.022 . 2 . . . . A 52 CYS HB2 . 34749 1 200 . 1 . 1 52 52 CYS HB3 H 1 2.908 0.015 . 2 . . . . A 52 CYS HB3 . 34749 1 201 . 1 . 1 52 52 CYS CA C 13 57.329 0.026 . 1 . . . . A 52 CYS CA . 34749 1 202 . 1 . 1 52 52 CYS N N 15 117.927 0.108 . 1 . . . . A 52 CYS N . 34749 1 203 . 1 . 1 53 53 HIS H H 1 7.573 0.004 . 1 . . . . A 53 HIS H . 34749 1 204 . 1 . 1 53 53 HIS HA H 1 4.609 0.004 . 1 . . . . A 53 HIS HA . 34749 1 205 . 1 . 1 53 53 HIS HB2 H 1 3.624 0.004 . 2 . . . . A 53 HIS HB2 . 34749 1 206 . 1 . 1 53 53 HIS HB3 H 1 3.473 0.004 . 2 . . . . A 53 HIS HB3 . 34749 1 207 . 1 . 1 53 53 HIS HD2 H 1 7.139 0.002 . 1 . . . . A 53 HIS HD2 . 34749 1 208 . 1 . 1 53 53 HIS HE1 H 1 7.47 0.003 . 1 . . . . A 53 HIS HE1 . 34749 1 209 . 1 . 1 53 53 HIS CA C 13 52.822 0.008 . 1 . . . . A 53 HIS CA . 34749 1 210 . 1 . 1 53 53 HIS N N 15 113.461 0.216 . 1 . . . . A 53 HIS N . 34749 1 211 . 1 . 1 54 54 CYS H H 1 7.308 0.006 . 1 . . . . A 54 CYS H . 34749 1 212 . 1 . 1 54 54 CYS HA H 1 4.224 0.004 . 1 . . . . A 54 CYS HA . 34749 1 213 . 1 . 1 54 54 CYS HB2 H 1 2.744 0.011 . 2 . . . . A 54 CYS HB2 . 34749 1 214 . 1 . 1 54 54 CYS HB3 H 1 2.689 0.004 . 2 . . . . A 54 CYS HB3 . 34749 1 215 . 1 . 1 54 54 CYS CA C 13 61.791 0.022 . 1 . . . . A 54 CYS CA . 34749 1 216 . 1 . 1 54 54 CYS N N 15 122.794 0.132 . 1 . . . . A 54 CYS N . 34749 1 217 . 1 . 1 55 55 ALA H H 1 8.111 0.004 . 1 . . . . A 55 ALA H . 34749 1 218 . 1 . 1 55 55 ALA HA H 1 4.333 0.01 . 1 . . . . A 55 ALA HA . 34749 1 219 . 1 . 1 55 55 ALA HB1 H 1 1.349 0.002 . 1 . . . . A 55 ALA HB1 . 34749 1 220 . 1 . 1 55 55 ALA HB2 H 1 1.349 0.002 . 1 . . . . A 55 ALA HB2 . 34749 1 221 . 1 . 1 55 55 ALA HB3 H 1 1.349 0.002 . 1 . . . . A 55 ALA HB3 . 34749 1 222 . 1 . 1 55 55 ALA CA C 13 51.155 0.018 . 1 . . . . A 55 ALA CA . 34749 1 223 . 1 . 1 55 55 ALA N N 15 120.341 0.111 . 1 . . . . A 55 ALA N . 34749 1 224 . 1 . 1 56 56 GLU H H 1 9.524 0.002 . 1 . . . . A 56 GLU H . 34749 1 225 . 1 . 1 56 56 GLU HA H 1 3.838 0.004 . 1 . . . . A 56 GLU HA . 34749 1 226 . 1 . 1 56 56 GLU HB2 H 1 2.167 0.006 . 2 . . . . A 56 GLU HB2 . 34749 1 227 . 1 . 1 56 56 GLU HB3 H 1 2.167 0.006 . 2 . . . . A 56 GLU HB3 . 34749 1 228 . 1 . 1 56 56 GLU HG2 H 1 2.041 0.004 . 1 . . . . A 56 GLU HG2 . 34749 1 229 . 1 . 1 56 56 GLU HG3 H 1 2.041 0.004 . 1 . . . . A 56 GLU HG3 . 34749 1 230 . 1 . 1 56 56 GLU CA C 13 55.034 0.006 . 1 . . . . A 56 GLU CA . 34749 1 231 . 1 . 1 56 56 GLU N N 15 117.983 0.13 . 1 . . . . A 56 GLU N . 34749 1 232 . 1 . 1 57 57 GLN H H 1 7.905 0.005 . 1 . . . . A 57 GLN H . 34749 1 233 . 1 . 1 57 57 GLN HA H 1 3.689 0.006 . 1 . . . . A 57 GLN HA . 34749 1 234 . 1 . 1 57 57 GLN HB2 H 1 2.14 0.005 . 2 . . . . A 57 GLN HB2 . 34749 1 235 . 1 . 1 57 57 GLN HB3 H 1 2.14 0.005 . 2 . . . . A 57 GLN HB3 . 34749 1 236 . 1 . 1 57 57 GLN HG2 H 1 2.333 0.012 . 2 . . . . A 57 GLN HG2 . 34749 1 237 . 1 . 1 57 57 GLN HG3 H 1 2.333 0.012 . 2 . . . . A 57 GLN HG3 . 34749 1 238 . 1 . 1 57 57 GLN HE21 H 1 7.484 0.002 . 2 . . . . A 57 GLN HE21 . 34749 1 239 . 1 . 1 57 57 GLN HE22 H 1 6.706 0.001 . 2 . . . . A 57 GLN HE22 . 34749 1 240 . 1 . 1 57 57 GLN CA C 13 55.54 0.057 . 1 . . . . A 57 GLN CA . 34749 1 241 . 1 . 1 57 57 GLN N N 15 107.114 0.127 . 1 . . . . A 57 GLN N . 34749 1 242 . 1 . 1 57 57 GLN NE2 N 15 110.688 0.048 . 1 . . . . A 57 GLN NE2 . 34749 1 243 . 1 . 1 58 58 LYS H H 1 7.974 0.01 . 1 . . . . A 58 LYS H . 34749 1 244 . 1 . 1 58 58 LYS HA H 1 4.679 0.004 . 1 . . . . A 58 LYS HA . 34749 1 245 . 1 . 1 58 58 LYS HB2 H 1 1.91 0.002 . 2 . . . . A 58 LYS HB2 . 34749 1 246 . 1 . 1 58 58 LYS HB3 H 1 1.803 0.004 . 2 . . . . A 58 LYS HB3 . 34749 1 247 . 1 . 1 58 58 LYS HG2 H 1 1.474 0.005 . 2 . . . . A 58 LYS HG2 . 34749 1 248 . 1 . 1 58 58 LYS HG3 H 1 1.474 0.005 . 2 . . . . A 58 LYS HG3 . 34749 1 249 . 1 . 1 58 58 LYS CA C 13 52.783 0.039 . 1 . . . . A 58 LYS CA . 34749 1 250 . 1 . 1 58 58 LYS N N 15 119.33 0.354 . 1 . . . . A 58 LYS N . 34749 1 251 . 1 . 1 59 59 GLN H H 1 8.167 0.004 . 1 . . . . A 59 GLN H . 34749 1 252 . 1 . 1 59 59 GLN HA H 1 4.814 0.007 . 1 . . . . A 59 GLN HA . 34749 1 253 . 1 . 1 59 59 GLN HB2 H 1 2.144 0.003 . 2 . . . . A 59 GLN HB2 . 34749 1 254 . 1 . 1 59 59 GLN HB3 H 1 1.897 0.002 . 2 . . . . A 59 GLN HB3 . 34749 1 255 . 1 . 1 59 59 GLN HG2 H 1 2.444 0.004 . 2 . . . . A 59 GLN HG2 . 34749 1 256 . 1 . 1 59 59 GLN HG3 H 1 2.444 0.004 . 2 . . . . A 59 GLN HG3 . 34749 1 257 . 1 . 1 59 59 GLN HE21 H 1 7.137 0.001 . 2 . . . . A 59 GLN HE21 . 34749 1 258 . 1 . 1 59 59 GLN HE22 H 1 7.7 0 . 2 . . . . A 59 GLN HE22 . 34749 1 259 . 1 . 1 59 59 GLN CA C 13 53.343 0.083 . 1 . . . . A 59 GLN CA . 34749 1 260 . 1 . 1 59 59 GLN N N 15 119.179 0.182 . 1 . . . . A 59 GLN N . 34749 1 261 . 1 . 1 59 59 GLN NE2 N 15 112.977 0.003 . 1 . . . . A 59 GLN NE2 . 34749 1 262 . 1 . 1 60 60 CYS H H 1 9.318 0.003 . 1 . . . . A 60 CYS H . 34749 1 263 . 1 . 1 60 60 CYS HA H 1 4.073 0.006 . 1 . . . . A 60 CYS HA . 34749 1 264 . 1 . 1 60 60 CYS HB2 H 1 2.947 0.002 . 2 . . . . A 60 CYS HB2 . 34749 1 265 . 1 . 1 60 60 CYS HB3 H 1 2.645 0.003 . 2 . . . . A 60 CYS HB3 . 34749 1 266 . 1 . 1 60 60 CYS CA C 13 58.767 0.007 . 1 . . . . A 60 CYS CA . 34749 1 267 . 1 . 1 60 60 CYS N N 15 125.36 0.056 . 1 . . . . A 60 CYS N . 34749 1 268 . 1 . 1 61 61 GLY H H 1 8.844 0.005 . 1 . . . . A 61 GLY H . 34749 1 269 . 1 . 1 61 61 GLY HA2 H 1 3.906 0.241 . 2 . . . . A 61 GLY HA2 . 34749 1 270 . 1 . 1 61 61 GLY HA3 H 1 3.906 0.241 . 2 . . . . A 61 GLY HA3 . 34749 1 271 . 1 . 1 61 61 GLY CA C 13 42.433 0.013 . 1 . . . . A 61 GLY CA . 34749 1 272 . 1 . 1 61 61 GLY N N 15 116.847 0.669 . 1 . . . . A 61 GLY N . 34749 1 273 . 1 . 1 62 62 ASP H H 1 8.195 0.003 . 1 . . . . A 62 ASP H . 34749 1 274 . 1 . 1 62 62 ASP HA H 1 4.415 0.003 . 1 . . . . A 62 ASP HA . 34749 1 275 . 1 . 1 62 62 ASP HB2 H 1 1.937 0.009 . 2 . . . . A 62 ASP HB2 . 34749 1 276 . 1 . 1 62 62 ASP HB3 H 1 1.895 0.003 . 2 . . . . A 62 ASP HB3 . 34749 1 277 . 1 . 1 62 62 ASP CA C 13 52.129 0.011 . 1 . . . . A 62 ASP CA . 34749 1 278 . 1 . 1 62 62 ASP N N 15 122.867 0.208 . 1 . . . . A 62 ASP N . 34749 1 279 . 1 . 1 63 63 LYS H H 1 8.887 0.004 . 1 . . . . A 63 LYS H . 34749 1 280 . 1 . 1 63 63 LYS CA C 13 55.597 0.017 . 1 . . . . A 63 LYS CA . 34749 1 281 . 1 . 1 63 63 LYS N N 15 128.887 0.044 . 1 . . . . A 63 LYS N . 34749 1 282 . 1 . 1 64 64 THR H H 1 8.871 0.003 . 1 . . . . A 64 THR H . 34749 1 283 . 1 . 1 64 64 THR HA H 1 4.715 0.01 . 1 . . . . A 64 THR HA . 34749 1 284 . 1 . 1 64 64 THR HB H 1 4.345 0.002 . 1 . . . . A 64 THR HB . 34749 1 285 . 1 . 1 64 64 THR HG21 H 1 1.22 0.032 . 1 . . . . A 64 THR HG21 . 34749 1 286 . 1 . 1 64 64 THR HG22 H 1 1.22 0.032 . 1 . . . . A 64 THR HG22 . 34749 1 287 . 1 . 1 64 64 THR HG23 H 1 1.22 0.032 . 1 . . . . A 64 THR HG23 . 34749 1 288 . 1 . 1 64 64 THR CA C 13 61.131 0.029 . 1 . . . . A 64 THR CA . 34749 1 289 . 1 . 1 64 64 THR N N 15 110.851 0.13 . 1 . . . . A 64 THR N . 34749 1 290 . 1 . 1 65 65 HIS H H 1 7.504 0.003 . 1 . . . . A 65 HIS H . 34749 1 291 . 1 . 1 65 65 HIS HA H 1 4.576 0.006 . 1 . . . . A 65 HIS HA . 34749 1 292 . 1 . 1 65 65 HIS HB2 H 1 3.154 0.005 . 2 . . . . A 65 HIS HB2 . 34749 1 293 . 1 . 1 65 65 HIS HB3 H 1 2.629 0.008 . 2 . . . . A 65 HIS HB3 . 34749 1 294 . 1 . 1 65 65 HIS HD2 H 1 6.751 0.003 . 1 . . . . A 65 HIS HD2 . 34749 1 295 . 1 . 1 65 65 HIS HE1 H 1 7.824 0.003 . 1 . . . . A 65 HIS HE1 . 34749 1 296 . 1 . 1 65 65 HIS HE2 H 1 6.037 0.001 . 1 . . . . A 65 HIS HE2 . 34749 1 297 . 1 . 1 65 65 HIS CA C 13 52.012 0 . 1 . . . . A 65 HIS CA . 34749 1 298 . 1 . 1 65 65 HIS N N 15 120.745 0.088 . 1 . . . . A 65 HIS N . 34749 1 299 . 1 . 1 67 67 HIS HA H 1 4.569 0.001 . 1 . . . . A 67 HIS HA . 34749 1 300 . 1 . 1 67 67 HIS HB2 H 1 3.296 0.003 . 2 . . . . A 67 HIS HB2 . 34749 1 301 . 1 . 1 67 67 HIS HB3 H 1 3.051 0.001 . 2 . . . . A 67 HIS HB3 . 34749 1 302 . 1 . 1 67 67 HIS HD2 H 1 7.103 0.002 . 1 . . . . A 67 HIS HD2 . 34749 1 303 . 1 . 1 67 67 HIS HE1 H 1 7.255 0.01 . 1 . . . . A 67 HIS HE1 . 34749 1 304 . 1 . 1 67 67 HIS CA C 13 54.438 0 . 1 . . . . A 67 HIS CA . 34749 1 305 . 1 . 1 68 68 GLN H H 1 8.058 0.004 . 1 . . . . A 68 GLN H . 34749 1 306 . 1 . 1 68 68 GLN HA H 1 4.203 0.089 . 1 . . . . A 68 GLN HA . 34749 1 307 . 1 . 1 68 68 GLN HB2 H 1 2.008 0 . 2 . . . . A 68 GLN HB2 . 34749 1 308 . 1 . 1 68 68 GLN HB3 H 1 1.894 0 . 2 . . . . A 68 GLN HB3 . 34749 1 309 . 1 . 1 68 68 GLN HG2 H 1 2.244 0 . 2 . . . . A 68 GLN HG2 . 34749 1 310 . 1 . 1 68 68 GLN HG3 H 1 2.209 0 . 2 . . . . A 68 GLN HG3 . 34749 1 311 . 1 . 1 68 68 GLN CA C 13 56.117 0 . 1 . . . . A 68 GLN CA . 34749 1 312 . 1 . 1 68 68 GLN N N 15 127.643 0.111 . 1 . . . . A 68 GLN N . 34749 1 313 . 1 . 1 73 73 ALA CA C 13 50.248 0 . 1 . . . . A 73 ALA CA . 34749 1 314 . 1 . 1 74 74 HIS H H 1 7.725 0.017 . 1 . . . . A 74 HIS H . 34749 1 315 . 1 . 1 74 74 HIS HA H 1 4.374 0.002 . 1 . . . . A 74 HIS HA . 34749 1 316 . 1 . 1 74 74 HIS HB2 H 1 3.104 0 . 2 . . . . A 74 HIS HB2 . 34749 1 317 . 1 . 1 74 74 HIS HB3 H 1 2.982 0.001 . 2 . . . . A 74 HIS HB3 . 34749 1 318 . 1 . 1 74 74 HIS HD2 H 1 6.95 0 . 1 . . . . A 74 HIS HD2 . 34749 1 319 . 1 . 1 74 74 HIS HE1 H 1 7.861 0 . 1 . . . . A 74 HIS HE1 . 34749 1 320 . 1 . 1 74 74 HIS CA C 13 55.305 0 . 1 . . . . A 74 HIS CA . 34749 1 321 . 1 . 1 74 74 HIS N N 15 123.789 0.216 . 1 . . . . A 74 HIS N . 34749 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 34749 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID . _Spectral_peak_list.Sample_label . _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 1 _Spectral_peak_list.Experiment_name '2D 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 ; # Number of dimensions 2 1 4.870 9.126 1 U 1.97e+007 0 e 0 109 117 2 4.239 9.366 1 U 9.75e+006 0 e 0 316 318 3 8.376 9.365 1 U 8.82e+006 0 e 0 324 318 4 9.364 8.688 1 U 2.68e+006 0 e 0 318 309 5 4.609 7.576 1 U 1.04e+009 0 e 0 367 372 6 4.607 7.140 1 U 1.12e+008 0 e 0 367 370 7 4.599 7.654 1 U 3.14e+007 0 e 0 161 172 8 4.597 7.460 1 U 5.7e+006 0 e 0 161 299 9 4.602 6.848 1 U 1.2e+007 0 e 0 161 164 10 4.572 6.752 1 U 2.56e+007 0 e 0 455 458 11 4.532 9.076 1 U 2.85e+007 0 e 0 176 189 12 4.535 7.350 1 U 1.01e+007 0 e 0 176 179 13 4.490 8.187 1 U 4.45e+007 0 e 0 275 283 14 4.429 9.073 1 U 8.48e+006 0 e 0 186 189 15 4.419 8.196 1 U 1.2e+008 0 e 0 440 443 16 4.423 7.392 1 U 1.44e+006 0 e 0 186 216 17 4.404 8.787 1 U 9.04e+006 0 e 0 361 364 18 4.404 7.259 1 U 4.16e+008 0 e 0 361 468 19 4.358 8.893 1 U 4.05e+006 0 e 0 223 236 20 4.346 8.869 1 U 1.06e+006 0 e 0 450 452 21 4.343 6.752 1 U 3.38e+006 0 e 0 450 458 22 4.334 7.903 1 U 1.22e+007 0 e 0 386 403 23 4.331 7.416 1 U 1.03e+007 0 e 0 259 262 24 4.325 9.526 1 U 2.12e+007 0 e 0 386 395 25 4.279 7.844 1 U 3.13e+006 0 e 0 14 17 26 4.243 8.375 1 U 2.67e+008 0 e 0 316 324 27 4.237 7.968 1 U 4.98e+006 0 e 0 316 330 28 4.222 8.781 1 U 4.9e+007 0 e 0 247 250 29 4.223 8.149 1 U -9.65e+008 0 e 0 376 336 30 4.219 8.109 1 U 5.93e+008 0 e 0 376 387 31 4.221 7.418 1 U 1.45e+007 0 e 0 247 262 32 4.219 7.312 1 U 7.85e+006 0 e 0 376 379 33 4.191 8.689 1 U 4.47e+007 0 e 0 306 309 34 4.172 9.827 1 U 5.1e+006 0 e 0 22 23 35 4.176 8.065 1 U 8.74e+007 0 e 0 146 155 36 4.169 8.018 1 U 8.2e+008 0 e 0 22 35 37 4.126 7.969 1 U 1.18e+007 0 e 0 327 330 38 4.123 8.779 1 U 3.99e+006 0 e 0 233 250 39 4.128 8.152 1 U 3.13e+006 0 e 0 327 336 40 4.119 8.897 1 U 1.18e+007 0 e 0 233 236 41 4.107 8.440 1 U 3.61e+007 0 e 0 75 84 42 4.106 7.324 1 U 1.69e+007 0 e 0 75 78 43 4.102 7.657 1 U 4.31e+006 0 e 0 169 172 44 4.082 7.460 1 U 5.47e+006 0 e 0 290 299 45 4.033 8.768 1 U 9.4e+006 0 e 0 194 199 46 4.032 8.149 1 U 4.96e+007 0 e 0 333 336 47 4.028 8.977 1 U 6.1e+006 0 e 0 194 205 48 4.027 7.319 1 U 4.83e+007 0 e 0 342 343 49 3.953 7.324 1 U 1.08e+008 0 e 0 95 78 50 3.928 8.738 1 U 1.37e+008 0 e 0 296 309 51 3.922 8.689 1 U 2.95e+007 0 e 0 296 309 52 3.920 7.459 1 U 1.09e+007 0 e 0 296 299 53 3.912 9.362 1 U 1.7e+006 0 e 0 296 318 54 3.897 8.413 1 U 9.74e+006 0 e 0 88 91 55 3.836 9.524 1 U 2.67e+007 0 e 0 394 395 56 3.833 7.909 1 U 9.96e+006 0 e 0 394 403 57 3.829 6.849 1 U 6.04e+006 0 e 0 214 164 58 3.827 7.394 1 U 1.57e+007 0 e 0 214 216 59 3.817 9.364 1 U 2.03e+007 0 e 0 317 318 60 3.818 7.967 1 U 6.32e+006 0 e 0 317 330 61 3.807 8.381 1 U 5.39e+006 0 e 0 317 324 62 3.766 7.845 1 U 1.77e+006 0 e 0 16 17 63 3.685 7.904 1 U 4.72e+007 0 e 0 400 403 64 3.551 8.015 1 U 3.27e+006 0 e 0 45 35 65 3.557 7.177 1 U 4.37e+006 0 e 0 45 47 66 3.507 7.393 1 U 4.68e+006 0 e 0 215 216 67 3.506 6.850 1 U 5.26e+006 0 e 0 215 164 68 3.469 7.141 1 U 1.85e+006 0 e 0 369 370 69 3.332 8.188 1 U 5.25e+006 0 e 0 282 283 70 3.332 9.266 1 U 7.8e+007 0 e 0 282 292 71 3.337 7.459 1 U 4.26e+007 0 e 0 282 299 72 3.319 7.577 1 U 1.89e+007 0 e 0 345 372 73 3.293 7.103 1 U 7.6e+006 0 e 0 465 467 74 3.261 9.265 1 U 1.06e+008 0 e 0 291 292 75 3.253 7.460 1 U 2.96e+007 0 e 0 297 299 76 3.250 7.657 1 U 6.95e+006 0 e 0 171 172 77 3.241 9.362 1 U 7.35e+006 0 e 0 270 318 78 3.202 7.966 1 U 1.21e+007 0 e 0 328 330 79 3.165 7.325 1 U 9.23e+007 0 e 0 76 78 80 3.157 6.754 1 U 3.6e+006 0 e 0 456 458 81 3.152 7.503 1 U 1.86e+007 0 e 0 456 461 82 3.153 7.103 1 U 5.61e+007 0 e 0 456 467 83 3.126 7.656 1 U 8.76e+006 0 e 0 163 172 84 3.100 6.703 1 U 6.81e+006 0 e 0 163 165 85 3.105 8.767 1 U 4.97e+006 0 e 0 177 199 86 3.103 9.075 1 U 1.88e+007 0 e 0 177 189 87 3.061 8.415 1 U 2.17e+007 0 e 0 89 91 88 3.052 7.103 1 U 5.65e+007 0 e 0 466 467 89 2.957 6.846 1 U 3.32e+006 0 e 0 158 164 90 2.947 7.103 1 U 1.55e+009 0 e 0 429 467 91 2.944 9.321 1 U 1.54e+007 0 e 0 429 431 92 2.927 9.075 1 U 7.12e+006 0 e 0 178 189 93 2.919 7.576 1 U 5.37e+006 0 e 0 363 372 94 2.893 7.175 1 U 4.18e+008 0 e 0 46 47 95 2.838 7.656 1 U 1.64e+007 0 e 0 170 172 96 2.830 7.459 1 U 2.05e+007 0 e 0 298 299 97 2.788 9.004 1 U 5.42e+007 0 e 0 353 357 98 2.781 8.787 1 U 1.24e+007 0 e 0 353 364 99 2.770 7.967 1 U 1.15e+007 0 e 0 329 330 100 2.771 8.415 1 U 4.38e+006 0 e 0 90 91 101 2.774 7.419 1 U 1.22e+007 0 e 0 261 262 102 2.764 8.143 1 U 2.76e+006 0 e 0 329 336 103 2.736 8.376 1 U 1.91e+007 0 e 0 322 324 104 2.694 7.313 1 U 2.52e+007 0 e 0 378 379 105 2.645 9.321 1 U 1.41e+007 0 e 0 430 431 106 2.640 8.020 1 U 6.27e+006 0 e 0 34 35 107 2.640 7.259 1 U 1.47e+006 0 e 0 430 468 108 2.624 7.657 1 U 3.77e+006 0 e 0 162 172 109 2.628 7.351 1 U 6.31e+006 0 e 0 162 179 110 2.632 6.752 1 U 2.54e+006 0 e 0 457 458 111 2.626 8.560 1 U 1.02e+007 0 e 0 162 166 112 2.627 6.850 1 U 2.53e+007 0 e 0 162 164 113 2.624 6.702 1 U 1.4e+006 0 e 0 162 165 114 2.553 9.005 1 U 1.81e+007 0 e 0 354 357 115 2.551 8.789 1 U 7.44e+006 0 e 0 354 364 116 2.514 8.377 1 U 6.55e+006 0 e 0 323 324 117 2.446 8.166 1 U 1.28e+007 0 e 0 424 421 118 2.383 8.976 1 U 1.78e+007 0 e 0 201 205 119 2.332 7.907 1 U 5.99e+006 0 e 0 407 403 120 2.289 7.326 1 U 1.32e+006 0 e 0 73 78 121 2.285 8.108 1 U 1.16e+026 0 e 0 73 70 122 2.230 8.479 1 U 9.47e+005 0 e 0 150 147 123 2.223 8.188 1 U 1.47e+008 0 e 0 227 283 124 2.203 7.394 1 U 8.66e+006 0 e 0 213 216 125 2.208 6.706 1 U 9.86e+006 0 e 0 213 165 126 2.190 9.072 1 U 1.27e+007 0 e 0 191 189 127 2.166 9.525 1 U 1.04e+007 0 e 0 397 395 128 2.146 9.321 1 U 7.76e+006 0 e 0 417 431 129 2.147 8.168 1 U 5.72e+006 0 e 0 417 421 130 2.141 7.904 1 U 1.58e+007 0 e 0 406 403 131 2.140 7.486 1 U 2.47e+006 0 e 0 406 401 132 2.120 8.780 1 U 3.07e+008 0 e 0 248 250 133 1.983 8.979 1 U 2.03e+006 0 e 0 249 205 134 1.955 9.074 1 U 2.16e+007 0 e 0 187 189 135 1.944 7.821 1 U 1.14e+007 0 e 0 441 459 136 1.898 8.171 1 U 6.25e+007 0 e 0 418 421 137 1.899 6.751 1 U 3.07e+006 0 e 0 442 458 138 1.894 9.325 1 U 3e+006 0 e 0 418 431 139 1.895 7.822 1 U 6.91e+006 0 e 0 442 459 140 1.883 8.477 1 U 9.49e+006 0 e 0 149 147 141 1.837 7.351 1 U 4.3e+007 0 e 0 207 179 142 1.834 6.849 1 U 2.95e+007 0 e 0 207 164 143 1.833 8.976 1 U 3.49e+007 0 e 0 207 205 144 1.835 7.394 1 U 4.76e+007 0 e 0 207 216 145 1.818 8.777 1 U 8.11e+006 0 e 0 238 250 146 1.829 7.413 1 U 2.32e+008 0 e 0 207 262 147 1.771 8.897 1 U 1.6e+007 0 e 0 238 236 148 1.800 8.109 1 U 6.14e+008 0 e 0 411 387 149 1.735 9.074 1 U 6.65e+006 0 e 0 188 189 150 1.664 8.692 1 U 1.18e+007 0 e 0 308 309 151 1.668 8.374 1 U 3.2e+006 0 e 0 312 324 152 1.577 8.895 1 U 4.59e+005 0 e 0 239 236 153 1.580 8.782 1 U 9.2e+006 0 e 0 239 250 154 1.579 7.414 1 U 1.78e+006 0 e 0 239 262 155 1.542 8.690 1 U 8.17e+006 0 e 0 311 309 156 1.532 7.139 1 U 1.1e+006 0 e 0 350 419 157 1.517 9.130 1 U 2.32e+006 0 e 0 350 348 158 1.425 8.896 1 U 8.15e+006 0 e 0 240 236 159 1.419 8.692 1 U 3.74e+006 0 e 0 312 309 160 1.348 9.527 1 U 1.34e+007 0 e 0 389 395 161 1.349 8.109 1 U 2.45e+007 0 e 0 389 387 162 1.342 8.149 1 U 2.69e+007 0 e 0 340 336 163 1.345 7.966 1 U 3.65e+006 0 e 0 340 330 164 1.344 7.318 1 U 1.86e+006 0 e 0 340 343 165 1.235 8.870 1 U 5.57e+006 0 e 0 451 452 166 1.232 7.503 1 U 1.52e+006 0 e 0 451 461 167 1.232 6.752 1 U 1.46e+006 0 e 0 451 458 168 1.176 8.517 1 U 1.43e+007 0 e 0 53 51 169 1.014 9.267 1 U 9.18e+006 0 e 0 285 292 170 1.015 7.460 1 U 8.86e+005 0 e 0 285 299 171 1.007 6.847 1 U 3.83e+006 0 e 0 285 164 172 1.014 6.701 1 U 1.14e+007 0 e 0 285 165 173 4.970 8.559 1 U 4.93e+007 0 e 0 152 166 174 4.973 8.063 1 U 8.47e+006 0 e 0 152 155 175 4.962 7.146 1 U 8.83e+006 0 e 0 269 272 176 4.951 9.526 1 U 8.65e+006 0 e 0 321 395 177 4.951 8.374 1 U 3.82e+006 0 e 0 321 324 178 4.948 7.967 1 U 2.49e+006 0 e 0 321 330 179 4.947 7.908 1 U 4.07e+006 0 e 0 321 403 180 6.849 7.354 1 U 2.49e+006 0 e 0 164 179 181 6.847 7.660 1 U -1.1e+006 0 e 0 164 172 182 6.705 7.487 1 U 2.64e+007 0 e 0 402 401 183 6.705 7.354 1 U 3.12e+008 0 e 0 165 179 184 6.695 8.191 1 U 1.69e+006 0 e 0 165 283 185 7.904 9.524 1 U 3.68e+006 0 e 0 403 395 186 7.974 8.419 1 U 1.19e+008 0 e 0 96 91 187 7.965 8.375 1 U 2.19e+007 0 e 0 330 324 188 7.416 8.781 1 U 1.29e+007 0 e 0 262 250 189 7.390 8.975 1 U 1.04e+007 0 e 0 216 205 190 7.209 8.896 1 U 2.61e+007 0 e 0 224 236 191 7.318 8.150 1 U 1.32e+008 0 e 0 343 336 192 8.974 7.393 1 U 1.29e+007 0 e 0 205 216 193 8.894 7.419 1 U 5.42e+006 0 e 0 236 262 194 8.786 7.577 1 U 1.67e+007 0 e 0 364 372 195 8.780 7.417 1 U 1.87e+007 0 e 0 250 262 196 8.777 7.209 1 U 7.09e+007 0 e 0 250 224 197 8.377 7.967 1 U 1.74e+007 0 e 0 324 330 198 8.200 7.103 1 U 1e+006 0 e 0 443 467 199 7.830 6.751 1 U 9.73e+005 0 e 0 459 458 200 7.655 6.848 1 U 3.38e+007 0 e 0 172 164 201 7.482 6.706 1 U 1.79e+007 0 e 0 401 402 202 7.362 6.847 1 U 7.5e+006 0 e 0 179 164 203 7.145 7.417 1 U 2.9e+007 0 e 0 272 262 204 7.135 7.575 1 U 1.79e+007 0 e 0 370 372 205 7.700 7.137 1 U 2.6e+007 0 e 0 420 419 206 7.574 7.316 1 U 1.2e+007 0 e 0 372 379 207 7.575 7.139 1 U 1.68e+007 0 e 0 372 370 208 9.071 8.767 1 U 1.38e+007 0 e 0 189 199 209 6.845 6.704 1 U 1.15e+008 0 e 0 164 165 210 6.701 6.845 1 U 1.17e+008 0 e 0 165 164 211 3.119 8.562 1 U 5.44e+006 0 e 0 163 166 212 4.599 8.557 1 U 1.67e+007 0 e 0 161 166 213 4.107 7.354 1 U 1.18e+007 0 e 0 123 179 214 8.768 9.074 1 U 2.32e+006 0 e 0 199 189 215 8.775 8.978 1 U 4.35e+006 0 e 0 199 205 216 4.779 9.003 1 U 2.96e+007 0 e 0 352 357 217 4.784 7.415 1 U 9.64e+006 0 e 0 204 262 218 3.118 6.846 1 U 5.63e+007 0 e 0 163 164 219 4.179 8.481 1 U 1.13e+006 0 e 0 146 147 220 1.014 8.187 1 U 4.71e+007 0 e 0 285 283 221 4.080 9.268 1 U 3.05e+007 0 e 0 290 292 222 7.457 9.265 1 U 7.88e+006 0 e 0 299 292 223 9.268 7.459 1 U 1.27e+007 0 e 0 292 299 224 6.037 6.752 1 U 1.81e+007 0 e 0 460 458 225 7.314 7.577 1 U 6.71e+006 0 e 0 379 372 226 7.970 8.147 1 U 2.52e+005 0 e 0 330 336 227 7.964 9.362 1 U 1.23e+006 0 e 0 330 318 228 3.470 7.576 1 U 7.1e+006 0 e 0 369 372 229 7.470 7.822 1 U 7.53e+006 0 e 0 371 459 230 7.476 7.136 1 U 1.5e+008 0 e 0 371 370 231 4.816 9.320 1 U 2.22e+007 0 e 0 416 431 232 8.780 8.897 1 U 1.05e+009 0 e 0 250 236 233 7.212 7.395 1 U 7.6e+006 0 e 0 224 216 234 4.246 7.139 1 U 2.38e+007 0 e 0 347 370 235 4.331 7.145 1 U 7.2e+006 0 e 0 259 272 236 2.954 7.144 1 U -8e+008 0 e 0 271 272 237 3.241 7.144 1 U 6.71e+006 0 e 0 270 272 238 8.785 7.142 1 U 3.56e+006 0 e 0 364 370 239 2.018 7.213 1 U 5.85e+007 0 e 0 226 224 240 2.223 7.212 1 U 6.9e+006 0 e 0 227 224 241 4.359 7.209 1 U -1.31e+008 0 e 0 223 224 242 8.897 7.207 1 U 3.49e+007 0 e 0 236 224 243 4.786 7.395 1 U 8.69e+006 0 e 0 204 216 244 2.206 6.848 1 U 5.73e+006 0 e 0 213 164 245 3.508 6.701 1 U 3.4e+006 0 e 0 215 165 246 2.203 3.505 1 U 1.77e+007 0 e 0 213 215 247 1.834 7.144 1 U 9.64e+006 0 e 0 207 272 248 3.629 7.139 1 U 2.63e+006 0 e 0 368 370 249 2.962 8.415 1 U 9.16e+005 0 e 0 77 91 250 4.072 9.320 1 U 6.03e+007 0 e 0 428 431 251 7.823 7.468 1 U 5.01e+006 0 e 0 459 371 252 2.040 9.530 1 U 1.02e+006 0 e 0 398 395 253 9.832 8.015 1 U 1.24e+006 0 e 0 23 35 254 3.173 9.129 1 U 8.04e+005 0 e 0 110 117 255 3.166 8.442 1 U 9.68e+005 0 e 0 76 84 256 8.692 9.363 1 U 2.79e+006 0 e 0 309 318 257 3.686 8.516 1 U 2.69e+007 0 e 0 50 51 258 3.826 6.701 1 U 1.3e+006 0 e 0 214 165 259 2.443 1.137 1 U 1.58e+006 0 e 0 424 451 260 4.343 1.234 1 U 9.34e+007 0 e 0 450 451 261 4.708 1.232 1 U 1.44e+007 0 e 0 449 451 262 4.358 7.325 1 U 8.1e+006 0 e 0 69 78 263 2.952 7.325 1 U 1.87e+007 0 e 0 77 78 264 7.097 8.201 1 U 7.69e+005 0 e 0 467 443 265 3.152 7.261 1 U 2.95e+006 0 e 0 456 468 266 7.413 7.144 1 U 3.62e+007 0 e 0 262 272 267 1.987 7.415 1 U 1.02e+006 0 e 0 249 262 268 8.873 1.234 1 U 3.18e+006 0 e 0 452 451 269 4.820 8.167 1 U 8.22e+007 0 e 0 416 421 270 1.475 7.981 1 U 8.63e+006 0 e 0 414 412 271 1.479 8.169 1 U 2.74e+006 0 e 0 414 421 272 1.810 8.169 1 U 8.79e+008 0 e 0 411 421 273 1.803 7.979 1 U 1.58e+007 0 e 0 411 412 274 1.910 7.980 1 U 6.1e+006 0 e 0 410 412 275 2.153 7.979 1 U 2.53e+006 0 e 0 406 412 276 2.321 7.981 1 U 2.21e+007 0 e 0 407 412 277 1.350 7.906 1 U 3.1e+006 0 e 0 389 403 278 8.146 7.967 1 U 5.53e+007 0 e 0 336 330 279 9.366 7.968 1 U 1.56e+006 0 e 0 318 330 280 7.325 8.106 1 U 5.64e+007 0 e 0 78 70 281 7.979 8.108 1 U 4.78e+008 0 e 0 412 387 282 4.604 7.314 1 U 4.14e+006 0 e 0 367 379 283 4.781 8.787 1 U 8.41e+006 0 e 0 352 364 284 3.308 8.788 1 U 3.73e+006 0 e 0 345 364 285 7.574 8.790 1 U 1.22e+007 0 e 0 372 364 286 1.523 9.005 1 U 1.16e+007 0 e 0 350 357 287 8.786 9.003 1 U 4.09e+007 0 e 0 364 357 288 1.893 7.323 1 U 4.95e+008 0 e 0 72 78 289 9.363 8.376 1 U 1.22e+007 0 e 0 318 324 290 8.562 6.849 1 U 7.17e+006 0 e 0 166 164 291 2.630 7.503 1 U 6.38e+006 0 e 0 457 461 292 8.875 7.505 1 U 3.5e+006 0 e 0 452 461 293 4.395 7.176 1 U 1.9e+007 0 e 0 38 47 294 4.169 8.440 1 U 6.53e+007 0 e 0 81 84 295 1.432 8.064 1 U 3.72e+007 0 e 0 154 155 296 7.511 8.875 1 U 6.11e+005 0 e 0 461 452 297 6.846 8.560 1 U 6.62e+006 0 e 0 164 166 298 3.045 7.950 1 U 5.8e+005 0 e 0 39 41 299 7.352 7.655 1 U 1.37e+007 0 e 0 179 172 300 4.852 7.824 1 U 7.49e+006 0 e 0 135 138 301 7.656 7.349 1 U 1.1e+007 0 e 0 172 179 302 2.173 8.972 1 U 1.25e+006 0 e 0 191 205 303 7.394 7.207 1 U 1.21e+007 0 e 0 216 224 304 7.407 8.893 1 U 7.74e+005 0 e 0 262 236 305 4.228 2.749 1 U 3.12e+007 0 e 0 376 377 306 4.227 2.687 1 U 1.86e+007 0 e 0 376 378 307 4.493 2.232 1 U 4.35e+007 0 e 0 275 276 308 4.489 1.900 1 U 2.59e+007 0 e 0 275 280 309 1.877 8.692 1 U 1.36e+007 0 e 0 307 309 310 7.576 9.002 1 U 1.59e+006 0 e 0 372 357 311 7.137 7.700 1 U 2.86e+007 0 e 0 419 420 312 9.005 7.575 1 U 1.26e+007 0 e 0 357 372 313 9.526 7.907 1 U 1.08e+007 0 e 0 395 403 314 7.468 7.258 1 U 5.44e+006 0 e 0 371 468 315 1.902 8.111 1 U 2.39e+007 0 e 0 72 70 316 4.218 6.700 1 U 5.93e+006 0 e 0 247 165 317 4.171 8.415 1 U 1.22e+006 0 e 0 81 91 318 1.550 8.440 1 U 7.61e+006 0 e 0 86 84 319 1.990 8.439 1 U 2.75e+008 0 e 0 82 84 320 1.900 8.442 1 U 3.14e+007 0 e 0 83 84 321 1.905 8.415 1 U -1.1e+006 0 e 0 83 91 322 7.225 7.103 1 U 4.32e+007 0 e 0 468 467 323 7.177 7.947 1 U 8.26e+005 0 e 0 47 41 324 7.138 7.469 1 U 1.16e+006 0 e 0 370 371 325 4.971 4.027 1 U 3.32e+006 0 e 0 152 32 326 4.493 1.015 1 U 4.96e+006 0 e 0 275 285 327 3.330 1.015 1 U 5.41e+007 0 e 0 282 285 328 2.226 1.018 1 U 5.09e+006 0 e 0 227 285 329 1.891 1.014 1 U 2.85e+007 0 e 0 307 285 330 1.685 1.014 1 U 9.7e+006 0 e 0 308 285 331 3.240 1.836 1 U 2.87e+006 0 e 0 270 207 332 3.127 1.832 1 U 1.06e+007 0 e 0 163 207 333 2.958 1.831 1 U 1.55e+007 0 e 0 271 207 334 2.631 1.829 1 U 2.82e+006 0 e 0 162 207 335 3.506 2.203 1 U 2.55e+007 0 e 0 215 213 336 4.973 1.041 1 U 4.08e+006 0 e 0 152 159 337 1.013 3.327 1 U 5.71e+007 0 e 0 285 282 338 4.871 3.176 1 U -2.27e+008 0 e 0 109 110 339 2.139 3.686 1 U 3.94e+007 0 e 0 406 400 340 7.571 7.054 1 U 2.11e+006 0 e 0 355 356 341 2.780 7.569 1 U 8.86e+006 0 e 0 353 355 342 7.176 8.514 1 U 1.13e+007 0 e 0 47 51 343 3.686 2.325 1 U 4e+007 0 e 0 400 407 344 3.687 2.142 1 U 3.37e+007 0 e 0 400 406 345 1.946 8.017 1 U 4.37e+006 0 e 0 25 35 346 4.028 2.637 1 U 2.28e+007 0 e 0 32 34 347 4.063 2.874 1 U 1.78e+008 0 e 0 44 46 348 3.619 2.648 1 U 9.13e+006 0 e 0 368 430 349 4.026 8.562 1 U 3.89e+006 0 e 0 32 166 350 1.807 7.958 1 U 5.47e+006 0 e 0 102 106 351 1.619 7.958 1 U 3.76e+006 0 e 0 103 106 352 3.300 7.508 1 U 4.34e+006 0 e 0 465 461 353 8.517 7.178 1 U 4.44e+006 0 e 0 51 47 354 4.026 7.177 1 U 1.01e+007 0 e 0 44 47 355 8.974 7.350 1 U 2.59e+006 0 e 0 205 179 356 4.928 6.850 1 U 8.47e+006 0 e 0 57 164 357 4.913 8.886 1 U 6.58e+006 0 e 0 57 66 358 8.021 9.833 1 U 3e+006 0 e 0 35 23 359 1.950 9.827 1 U 1.12e+007 0 e 0 25 23 360 1.566 9.827 1 U 1.72e+007 0 e 0 26 23 361 2.909 8.022 1 U 8.63e+006 0 e 0 33 35 362 4.399 7.947 1 U 1.23e+007 0 e 0 38 41 363 1.175 8.783 1 U 4.32e+006 0 e 0 252 250 364 2.335 7.950 1 U 1.47e+006 0 e 0 40 41 365 4.025 7.952 1 U 5.66e+006 0 e 0 32 41 366 3.560 4.025 1 U 1.97e+007 0 e 0 45 32 367 2.895 4.023 1 U 3.95e+007 0 e 0 33 32 368 2.886 3.559 1 U 1.42e+008 0 e 0 46 45 369 3.556 2.890 1 U 1.82e+008 0 e 0 45 46 370 4.027 8.019 1 U 9.85e+006 0 e 0 32 35 371 4.686 8.996 1 U 2.93e+008 0 e 0 114 126 372 4.106 8.995 1 U 3.5e+006 0 e 0 123 126 373 2.852 8.993 1 U 5.02e+007 0 e 0 125 126 374 3.085 8.990 1 U 9.54e+006 0 e 0 124 126 375 8.996 9.121 1 U 1.68e+009 0 e 0 126 117 376 4.356 8.108 1 U -1.25e+006 0 e 0 69 70 377 3.900 7.974 1 U 1.4e+007 0 e 0 88 96 378 3.917 7.972 1 U 3.42e+005 0 e 0 95 96 379 4.018 8.880 1 U 9.74e+006 0 e 0 63 66 380 3.124 7.350 1 U 3.25e+007 0 e 0 163 179 381 1.984 8.778 1 U 5.99e+006 0 e 0 249 250 382 4.956 3.770 1 U 6.42e+007 0 e 0 269 277 383 4.957 3.650 1 U 3.95e+007 0 e 0 269 278 384 3.774 1.994 1 U 3.23e+007 0 e 0 277 279 385 3.657 1.989 1 U 1.75e+007 0 e 0 278 279 386 3.653 2.226 1 U 4.46e+007 0 e 0 278 276 387 3.651 1.895 1 U 3.06e+007 0 e 0 278 280 388 3.775 1.904 1 U 1.16e+008 0 e 0 277 280 389 4.489 1.988 1 U 7.86e+006 0 e 0 275 279 390 4.872 2.772 1 U 2.06e+007 0 e 0 109 90 391 4.950 2.726 1 U 2.69e+007 0 e 0 321 322 392 4.953 2.513 1 U 3.02e+007 0 e 0 321 323 393 4.027 1.861 1 U 1.56e+008 0 e 0 333 338 394 4.029 1.349 1 U 6.64e+007 0 e 0 333 340 395 3.798 3.243 1 U 1.87e+007 0 e 0 277 270 396 8.108 7.326 1 U 1.63e+007 0 e 0 70 78 397 8.137 7.319 1 U 2.17e+007 0 e 0 336 343 398 3.923 3.253 1 U 1.79e+007 0 e 0 296 297 399 4.329 2.773 1 U 4.61e+007 0 e 0 259 261 400 4.323 2.924 1 U 6.08e+007 0 e 0 259 260 401 3.835 2.157 1 U 1.1e+008 0 e 0 394 397 402 3.837 2.045 1 U 2.12e+008 0 e 0 394 398 403 3.688 1.204 1 U 1.55e+007 0 e 0 50 53 404 3.686 1.464 1 U 1.42e+007 0 e 0 50 55 405 4.762 2.781 1 U 1.53e+007 0 e 0 352 353 406 4.766 2.556 1 U 1.43e+007 0 e 0 352 354 407 4.849 3.237 1 U 1.81e+007 0 e 0 135 136 408 4.960 3.239 1 U 2.04e+007 0 e 0 269 270 409 4.850 2.860 1 U 1.59e+007 0 e 0 135 137 410 4.586 3.135 1 U 1.16e+007 0 e 0 161 163 411 4.406 3.558 1 U 2.41e+007 0 e 0 361 362 412 4.606 3.479 1 U 3.72e+006 0 e 0 367 369 413 2.755 7.315 1 U 2.39e+007 0 e 0 377 379 414 4.321 1.347 1 U 7.72e+007 0 e 0 386 389 415 4.954 1.352 1 U 1.94e+006 0 e 0 321 389 416 4.970 1.431 1 U 9.19e+006 0 e 0 152 154 417 4.975 1.788 1 U 1.36e+007 0 e 0 152 153 418 1.441 8.558 1 U 1.18e+007 0 e 0 154 166 419 4.816 2.144 1 U 1.09e+007 0 e 0 416 417 420 4.782 1.833 1 U 4.18e+007 0 e 0 204 207 421 4.485 1.810 1 U 7.71e+006 0 e 0 101 102 422 4.532 1.455 1 U 1.3e+007 0 e 0 176 55 423 2.173 3.835 1 U 1.03e+008 0 e 0 397 394 424 4.068 2.642 1 U 2.07e+004 0 e 0 428 430 425 9.319 2.645 1 U 1.03e+007 0 e 0 431 430 426 2.862 7.822 1 U 1.17e+007 0 e 0 137 138 427 4.959 2.946 1 U 6.82e+006 0 e 0 269 271 428 4.022 2.896 1 U 1.12e+007 0 e 0 32 33 429 3.905 2.770 1 U 1.71e+008 0 e 0 88 90 430 3.911 2.821 1 U 1.02e+007 0 e 0 296 298 431 4.103 2.852 1 U 4e+007 0 e 0 169 170 432 4.117 2.790 1 U 4.46e+007 0 e 0 327 329 433 4.403 3.036 1 U 4.77e+006 0 e 0 38 39 434 4.275 3.761 1 U 6.54e+006 0 e 0 14 16 435 9.116 8.997 1 U 4.79e+007 0 e 0 117 126 436 4.102 3.083 1 U 1.42e+007 0 e 0 123 124 437 4.075 3.205 1 U 8.55e+008 0 e 0 75 76 438 4.091 3.254 1 U 2.46e+008 0 e 0 290 291 439 4.226 8.746 1 U 7.85e+006 0 e 0 306 309 440 8.998 8.786 1 U 2.87e+008 0 e 0 357 364 441 4.327 8.148 1 U 1.5e+007 0 e 0 386 336 442 4.034 8.117 1 U 1.2e+008 0 e 0 63 70 443 3.170 9.826 1 U 2.32e+006 0 e 0 110 23 444 4.850 8.482 1 U 1.02e+007 0 e 0 135 147 445 4.786 8.976 1 U 5.79e+006 0 e 0 204 205 446 4.025 8.522 1 U 2.15e+006 0 e 0 44 51 447 4.338 8.110 1 U 2.74e+007 0 e 0 386 387 448 3.558 8.793 1 U 7.69e+005 0 e 0 362 364 449 1.873 7.462 1 U 1.91e+006 0 e 0 307 299 450 1.890 7.508 1 U 1.21e+005 0 e 0 442 461 451 4.115 8.851 1 U 5.51e+006 0 e 0 242 244 452 1.362 8.784 1 U 2.75e+006 0 e 0 253 250 453 8.882 8.112 1 U 5.14e+005 0 e 0 66 70 454 1.831 3.127 1 U 1.88e+007 0 e 0 207 163 455 1.438 4.021 1 U 2.15e+007 0 e 0 154 32 456 3.205 4.125 1 U 5.63e+007 0 e 0 328 327 457 1.578 4.118 1 U 1.56e+007 0 e 0 239 233 458 1.794 4.119 1 U 5.18e+007 0 e 0 238 233 459 2.809 4.097 1 U 5.68e+007 0 e 0 329 327 460 3.251 4.101 1 U 8.35e+007 0 e 0 171 169 461 2.326 3.687 1 U 5.38e+007 0 e 0 407 400 462 1.464 3.689 1 U 1.62e+007 0 e 0 55 50 463 3.827 3.504 1 U 7.27e+007 0 e 0 214 215 464 4.533 2.926 1 U 1.8e+007 0 e 0 176 178 465 4.614 2.547 1 U 1.77e+007 0 e 0 367 354 466 4.821 2.450 1 U 6.45e+006 0 e 0 416 424 467 4.360 2.283 1 U 5.87e+007 0 e 0 69 73 468 1.840 3.240 1 U 1.15e+007 0 e 0 207 270 469 2.631 3.132 1 U 2.62e+008 0 e 0 162 163 470 3.132 2.623 1 U 1.69e+008 0 e 0 163 162 471 1.435 1.035 1 U 1.09e+008 0 e 0 154 159 472 1.907 1.466 1 U 8.7e+007 0 e 0 410 414 473 1.871 1.343 1 U 9.65e+007 0 e 0 338 340 474 3.511 3.828 1 U 5.1e+007 0 e 0 215 214 475 1.800 9.125 1 U 6.03e+006 0 e 0 119 117 476 2.786 4.125 1 U 2.04e+007 0 e 0 329 327 477 2.843 8.482 1 U 6.41e+006 0 e 0 170 147 478 8.064 4.174 1 U 3.08e+007 0 e 0 155 146 479 8.064 1.434 1 U 2.28e+007 0 e 0 155 154 480 8.555 2.630 1 U 7.11e+006 0 e 0 166 162 481 8.792 2.554 1 U 7.26e+006 0 e 0 364 354 482 9.006 2.552 1 U 1.29e+007 0 e 0 357 354 483 8.786 2.779 1 U 7.13e+006 0 e 0 364 353 484 7.460 3.913 1 U 1.83e+007 0 e 0 299 296 485 7.390 3.819 1 U 1.6e+007 0 e 0 216 214 486 7.659 4.100 1 U 1.54e+006 0 e 0 172 169 487 7.659 3.125 1 U 1.09e+007 0 e 0 172 163 488 7.659 3.252 1 U 3.23e+006 0 e 0 172 171 489 7.659 2.851 1 U 5.72e+005 0 e 0 172 170 490 7.460 3.254 1 U 2.88e+007 0 e 0 299 297 491 7.354 1.832 1 U 3.07e+007 0 e 0 179 207 492 9.073 3.100 1 U 1.7e+007 0 e 0 189 177 493 9.275 1.016 1 U 1.03e+007 0 e 0 292 285 494 4.416 8.768 1 U 3.63e+007 0 e 0 186 199 495 2.019 8.895 1 U 2.57e+007 0 e 0 226 236 496 8.975 2.393 1 U 1.01e+007 0 e 0 205 201 497 8.975 1.833 1 U 2.4e+007 0 e 0 205 207 498 7.398 2.201 1 U 8.22e+006 0 e 0 216 213 499 7.207 2.209 1 U 2.83e+007 0 e 0 224 213 500 4.217 8.895 1 U 1.01e+007 0 e 0 247 236 501 8.893 4.120 1 U 6.37e+006 0 e 0 236 233 502 8.893 2.014 1 U 1.92e+007 0 e 0 236 226 503 8.893 1.578 1 U 1.4e+007 0 e 0 236 239 504 7.964 4.125 1 U 3.83e+006 0 e 0 330 327 505 8.783 1.581 1 U 1.27e+007 0 e 0 250 239 506 9.008 1.519 1 U 5.75e+006 0 e 0 357 350 507 7.319 3.312 1 U 2.84e+007 0 e 0 343 345 508 7.312 2.685 1 U 1.28e+007 0 e 0 379 378 509 8.114 4.225 1 U 3.22e+008 0 e 0 387 376 510 8.114 2.747 1 U 7.55e+006 0 e 0 387 377 511 8.186 1.014 1 U 2.83e+007 0 e 0 283 285 512 8.124 1.349 1 U 2.38e+007 0 e 0 387 389 513 9.526 3.840 1 U 2.05e+007 0 e 0 395 394 514 9.522 2.171 1 U 5.86e+006 0 e 0 395 397 515 7.907 3.683 1 U 4.23e+007 0 e 0 403 400 516 7.902 3.845 1 U 6.75e+007 0 e 0 403 394 517 7.905 2.137 1 U 6.83e+006 0 e 0 403 406 518 9.321 2.137 1 U 6.42e+006 0 e 0 431 406 519 8.189 2.234 1 U 6.79e+006 0 e 0 283 276 520 8.183 1.900 1 U 6.35e+007 0 e 0 283 280 521 7.256 7.468 1 U 1.88e+007 0 e 0 468 371 522 7.104 2.641 1 U 1.58e+007 0 e 0 467 430 523 3.670 7.979 1 U 3.66e+006 0 e 0 94 96 524 1.851 8.150 1 U -1.31e+008 0 e 0 335 336 525 3.665 8.194 1 U 2.46e+006 0 e 0 438 443 526 1.640 8.107 1 U 7.21e+006 0 e 0 26 70 527 4.181 2.229 1 U 4.55e+007 0 e 0 146 150 528 4.365 2.015 1 U 7.96e+008 0 e 0 223 226 529 4.034 1.988 1 U 2.82e+007 0 e 0 194 196 530 4.266 1.894 1 U 9.51e+006 0 e 0 470 472 531 4.264 2.008 1 U 9.27e+008 0 e 0 470 471 532 4.422 1.954 1 U 5.81e+008 0 e 0 186 187 533 4.267 2.209 1 U 6.15e+008 0 e 0 470 474 534 1.871 6.701 1 U 2.68e+007 0 e 0 149 165 535 1.804 8.063 1 U 1.76e+007 0 e 0 153 155 536 1.800 8.557 1 U 1e+007 0 e 0 153 166 537 2.940 7.415 1 U 6.84e+006 0 e 0 260 262 538 4.425 2.185 1 U 1.1e+007 0 e 0 186 191 539 4.430 1.735 1 U 1.25e+007 0 e 0 186 188 540 4.487 1.633 1 U 1.61e+007 0 e 0 101 103 541 4.524 1.595 1 U 1.67e+007 0 e 0 176 54 542 2.175 8.768 1 U 5.83e+006 0 e 0 195 199 543 4.033 2.160 1 U 1.3e+007 0 e 0 194 195 544 2.339 8.766 1 U 5.83e+007 0 e 0 198 199 545 2.399 8.766 1 U 7.77e+007 0 e 0 197 199 546 1.979 8.766 1 U 1.13e+007 0 e 0 196 199 547 2.036 3.842 1 U 7e+008 0 e 0 398 394 548 1.867 4.037 1 U 2.58e+008 0 e 0 65 63 549 2.234 3.651 1 U 3.58e+006 0 e 0 276 278 550 1.996 3.653 1 U 1.71e+007 0 e 0 279 278 551 1.899 3.653 1 U 5.52e+008 0 e 0 280 278 552 1.897 8.193 1 U 6.65e+007 0 e 0 442 443 553 1.944 8.195 1 U 4.32e+008 0 e 0 441 443 554 4.342 7.502 1 U 5.8e+006 0 e 0 450 461 555 4.571 7.502 1 U 3.94e+007 0 e 0 455 461 556 2.936 7.350 1 U 9.82e+006 0 e 0 178 179 557 3.329 6.849 1 U 1.05e+007 0 e 0 282 164 558 2.920 8.774 1 U 5.06e+006 0 e 0 178 199 559 2.899 8.787 1 U 8.11e+006 0 e 0 363 364 560 4.677 7.980 1 U 2.71e+007 0 e 0 409 412 561 7.245 8.851 1 U 1.08e+007 0 e 0 230 244 562 2.626 7.103 1 U 8.81e+006 0 e 0 457 467 563 2.650 7.102 1 U 2.12e+007 0 e 0 430 467 564 3.686 7.981 1 U 8.1e+006 0 e 0 400 412 565 3.898 7.952 1 U -1.56e+006 0 e 0 88 106 566 4.573 7.104 1 U 2.26e+006 0 e 0 455 467 567 3.824 2.619 1 U 6.46e+006 0 e 0 214 162 568 3.644 3.237 1 U 1.22e+005 0 e 0 278 270 569 3.623 7.259 1 U 5.93e+006 0 e 0 368 468 570 7.352 8.459 1 U 6.01e+007 0 e 0 60 59 571 8.459 7.353 1 U 7.37e+007 0 e 0 59 60 572 4.318 7.964 1 U 2.61e+006 0 e 0 259 330 573 1.895 8.149 1 U 5.26e+006 0 e 0 334 336 574 1.990 4.033 1 U 1.65e+007 0 e 0 64 63 575 1.197 3.689 1 U 1.55e+007 0 e 0 53 50 576 2.962 6.698 1 U 3.99e+006 0 e 0 158 165 577 3.333 6.701 1 U 3.95e+006 0 e 0 282 165 578 8.459 6.699 1 U 5.57e+006 0 e 0 59 165 579 3.628 2.951 1 U 2.47e+007 0 e 0 368 429 580 4.033 7.204 1 U 4.79e+007 0 e 0 194 224 581 6.850 1.832 1 U 1.02e+007 0 e 0 164 207 582 7.144 1.833 1 U 2.26e+006 0 e 0 272 207 583 7.652 1.833 1 U 3.2e+005 0 e 0 172 207 584 1.832 7.656 1 U 2.69e+006 0 e 0 207 172 585 1.594 6.699 1 U 5.49e+005 0 e 0 54 165 586 1.023 8.062 1 U 6.11e+005 0 e 0 159 155 587 3.333 7.323 1 U 2.84e+007 0 e 0 345 343 588 2.896 7.260 1 U -1.02e+005 0 e 0 363 468 589 3.333 7.315 1 U 2.95e+007 0 e 0 345 379 590 2.903 7.823 1 U 2.81e+006 0 e 0 363 459 591 4.686 2.173 1 U 5.59e+006 0 e 0 114 121 ; 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' 13 ppm . . . 4.7065 . . 34749 1 2 . . H 1 H . 'not observed' 13 ppm . . . 4.7065 . . 34749 1 stop_ save_